Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7464. 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=\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition Sta tes\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt=qst2 freq am1 geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 1/5=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=1,14=-1,18=20,26=1,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- OptFreq_Endo_QST2_SemiAM1 SA4213TS ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.39783 -0.77945 -0.57849 C 2.39749 0.77859 -0.57993 C 1.3109 1.36572 0.29733 C 0.93297 0.70238 1.46041 C 0.93259 -0.70094 1.46102 C 1.31052 -1.36544 0.29863 C -0.38197 -0.69692 -1.05692 C -0.38213 0.69699 -1.0569 C -1.50828 1.14166 -0.20668 C -1.50807 -1.14192 -0.20686 O -2.06875 -0.00021 0.3782 O -1.93623 -2.24253 0.01577 O -1.93658 2.24218 0.01614 H 3.35702 -1.14203 -0.18588 H 2.32571 -1.17644 -1.59661 H 3.35704 1.14232 -0.18927 H 2.32392 1.17368 -1.59869 H 1.15843 2.44042 0.23087 H 0.42678 1.24259 2.25587 H 0.426 -1.24018 2.25688 H 1.15751 -2.4401 0.23295 H -0.00521 -1.343 -1.83833 H -0.00588 1.34315 -1.83849 Add virtual bond connecting atoms C7 and C6 Dist= 4.29D+00. Add virtual bond connecting atoms C8 and C3 Dist= 4.29D+00. Add virtual bond connecting atoms H22 and H15 Dist= 4.44D+00. Add virtual bond connecting atoms H23 and H17 Dist= 4.44D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.35397 0.76334 -0.57776 C -2.35406 -0.76303 -0.57791 C -1.07398 -1.28965 0.08997 C -0.99416 -0.67206 1.4575 C -0.99399 0.67185 1.45762 C -1.0738 1.2897 0.09019 C 0.10301 0.77435 -0.75128 C 0.10295 -0.77429 -0.75135 C 1.4537 -1.14262 -0.18266 C 1.45381 1.14254 -0.18263 O 2.20516 -0.00007 0.10797 O 2.00198 2.20926 0.03987 O 2.00179 -2.20937 0.03987 H -3.24174 1.15125 -0.01725 H -2.41664 1.15396 -1.62477 H -3.24187 -1.151 -0.01752 H -2.4167 -1.15343 -1.62501 H -1.06497 -2.40708 0.12859 H -0.94813 -1.31555 2.34062 H -0.94768 1.31516 2.34085 H -1.06459 2.40712 0.12896 H 0.0269 1.182 -1.79308 H 0.02697 -1.18182 -1.79322 Iteration 1 RMS(Cart)= 0.08085735 RMS(Int)= 0.64755283 Iteration 2 RMS(Cart)= 0.03140055 RMS(Int)= 0.64731825 Iteration 3 RMS(Cart)= 0.03732385 RMS(Int)= 0.64636131 Iteration 4 RMS(Cart)= 0.00074218 RMS(Int)= 0.64618652 Iteration 5 RMS(Cart)= 0.00010838 RMS(Int)= 0.64613576 Iteration 6 RMS(Cart)= 0.00003463 RMS(Int)= 0.64611974 Iteration 7 RMS(Cart)= 0.00001229 RMS(Int)= 0.64611425 Iteration 8 RMS(Cart)= 0.00000465 RMS(Int)= 0.64611224 Iteration 9 RMS(Cart)= 0.00000183 RMS(Int)= 0.64611146 Iteration 10 RMS(Cart)= 0.00000074 RMS(Int)= 0.64611116 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.64611103 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.64611098 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.64611096 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64611095 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64611095 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64611094 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64611094 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64611094 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64611094 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.9443 2.9358 -0.0299 -0.0085 0.2825 2 2.8628 2.8834 0.0208 0.0207 0.9948 3 2.0750 2.0950 0.0201 0.0201 1.0000 4 2.0696 2.0959 0.0228 0.0263 1.1552 5 2.8628 2.8835 0.0207 0.0207 0.9972 6 2.0750 2.0950 0.0201 0.0201 1.0000 7 2.0696 2.0958 0.0228 0.0263 1.1538 8 2.6291 2.7552 0.1052 0.1261 1.1985 9 4.2874 3.5761 -0.6926 -0.7113 1.0270 10 2.0551 2.0840 0.0290 0.0290 1.0000 11 2.6519 2.6440 -0.0561 -0.0079 0.1400 12 2.0535 2.0601 0.0066 0.0066 13 2.6291 2.7552 0.1053 0.1262 1.1986 14 2.0535 2.0601 0.0066 0.0066 15 4.2880 3.5764 -0.6929 -0.7116 1.0270 16 2.0551 2.0840 0.0290 0.0290 1.0000 17 2.6341 2.7155 0.1462 0.0814 0.5568 18 2.7957 2.8271 0.0300 0.0314 1.0464 19 2.0440 2.0760 0.0375 0.0320 0.8535 20 2.7958 2.8271 0.0299 0.0313 1.0466 21 2.0440 2.0760 0.0375 0.0320 0.8541 22 2.6457 2.6398 -0.0019 -0.0059 23 2.2710 2.2880 0.0170 0.0170 1.0000 24 2.6457 2.6398 -0.0019 -0.0059 25 2.2710 2.2880 0.0170 0.0170 1.0000 26 4.4396 4.5370 0.0946 0.0974 1.0298 27 4.4375 4.5362 0.0958 0.0986 1.0297 28 1.9684 1.9423 -0.0240 -0.0261 1.0869 29 1.9079 1.9332 0.0084 0.0253 30 1.9408 1.9284 -0.0068 -0.0124 31 1.8674 1.8912 0.0169 0.0238 1.4123 32 1.9292 1.9098 -0.0091 -0.0194 33 1.8444 1.8566 0.0172 0.0122 0.7084 34 1.9684 1.9424 -0.0240 -0.0260 1.0855 35 1.9079 1.9332 0.0084 0.0253 36 1.9408 1.9283 -0.0068 -0.0125 37 1.8675 1.8913 0.0168 0.0237 1.4139 38 1.9291 1.9098 -0.0091 -0.0193 39 1.8444 1.8566 0.0172 0.0122 0.7097 40 2.0877 2.0089 -0.1067 -0.0788 0.7388 41 1.6462 1.7578 0.1069 0.1116 1.0438 42 2.0355 2.0151 -0.0460 -0.0204 0.4438 43 1.7272 1.8079 0.0846 0.0807 0.9531 44 2.0762 2.0472 -0.0584 -0.0290 0.4966 45 1.7216 1.7624 0.1024 0.0408 0.3984 46 2.0683 2.0185 -0.0369 -0.0498 1.3479 47 2.0961 2.0634 -0.0036 -0.0327 48 2.0906 2.1766 0.0546 0.0860 1.5760 49 2.0683 2.0185 -0.0369 -0.0498 1.3482 50 2.0906 2.1766 0.0546 0.0860 1.5760 51 2.0962 2.0634 -0.0036 -0.0328 52 2.0874 2.0087 -0.1065 -0.0787 0.7388 53 1.6464 1.7579 0.1068 0.1115 1.0437 54 2.0356 2.0152 -0.0460 -0.0204 0.4441 55 1.7272 1.8079 0.0846 0.0807 0.9533 56 2.0763 2.0473 -0.0584 -0.0290 0.4970 57 1.7215 1.7623 0.1024 0.0408 0.3985 58 1.8699 1.9003 0.0215 0.0303 1.4080 59 1.7071 1.8441 0.1360 0.1371 1.0079 60 1.5666 1.7377 0.1729 0.1711 0.9892 61 1.8762 1.8568 -0.0296 -0.0194 0.6553 62 2.2110 2.1043 -0.1341 -0.1067 0.7957 63 2.0950 1.9996 -0.0984 -0.0955 0.9708 64 1.8699 1.9003 0.0216 0.0303 1.4079 65 1.7076 1.8445 0.1357 0.1368 1.0081 66 1.5665 1.7376 0.1730 0.1711 0.9891 67 1.8762 1.8568 -0.0296 -0.0194 0.6559 68 2.2110 2.1043 -0.1341 -0.1067 0.7955 69 2.0949 1.9994 -0.0983 -0.0955 0.9713 70 1.8751 1.8962 0.0317 0.0211 0.6661 71 2.2824 2.3024 0.0204 0.0200 0.9795 72 2.1256 2.0837 -0.0522 -0.0418 0.8010 73 1.8751 1.8962 0.0317 0.0211 0.6658 74 2.2825 2.3024 0.0204 0.0200 0.9798 75 2.1256 2.0838 -0.0522 -0.0418 0.8008 76 1.9073 1.9105 0.0030 0.0032 77 1.7586 1.6786 -0.0877 -0.0800 0.9121 78 1.7596 1.6791 -0.0882 -0.0805 0.9129 79 1.8018 1.6752 -0.1156 -0.1266 1.0947 80 1.8010 1.6749 -0.1153 -0.1262 1.0940 81 0.0011 0.0006 -0.0005 -0.0005 82 2.0762 2.1057 0.0107 0.0295 2.7593 83 -2.1772 -2.1247 0.0329 0.0525 1.5952 84 -2.0738 -2.1045 -0.0119 -0.0307 2.5844 85 0.0013 0.0007 -0.0006 -0.0006 86 2.0311 2.0534 0.0216 0.0223 1.0359 87 2.1796 2.1260 -0.0340 -0.0536 1.5755 88 -2.0285 -2.0521 -0.0228 -0.0236 1.0339 89 0.0013 0.0007 -0.0006 -0.0006 90 -0.5854 -0.8020 -0.1878 -0.2167 1.1538 91 1.2100 1.1291 -0.0706 -0.0809 1.1461 92 2.9887 3.0095 -3.0507 0.0208 -0.0068 93 1.5130 1.3275 -0.1810 -0.1854 1.0241 94 -2.9749 -3.0245 -0.0639 -0.0497 0.7776 95 -1.1962 -1.1441 0.0976 0.0520 0.5331 96 -2.7702 -2.9382 -0.1560 -0.1680 1.0771 97 -0.9748 -1.0071 -0.0388 -0.0322 0.8313 98 0.8039 0.8733 0.1227 0.0695 0.5661 99 -1.5742 -1.5801 -0.0021 -0.0059 100 0.6262 0.5644 -0.0438 -0.0618 1.4117 101 2.6406 2.6039 -0.0189 -0.0368 1.9469 102 0.5837 0.8012 0.1886 0.2175 1.1532 103 -1.2116 -1.1299 0.0714 0.0817 1.1444 104 -2.9902 -3.0103 3.0514 -0.0201 -0.0066 105 -1.5147 -1.3284 0.1819 0.1863 1.0240 106 2.9732 3.0236 0.0647 0.0505 0.7802 107 1.1945 1.1432 -0.0968 -0.0513 0.5295 108 2.7684 2.9373 0.1568 0.1689 1.0767 109 0.9731 1.0062 0.0396 0.0330 0.8343 110 -0.8055 -0.8742 -0.1219 -0.0687 0.5635 111 1.5758 1.5809 0.0013 0.0051 112 -0.6244 -0.5635 0.0429 0.0609 1.4192 113 -2.6390 -2.6030 0.0181 0.0360 1.9868 114 -0.6174 -0.8371 -0.1945 -0.2197 1.1297 115 2.7776 2.5300 -0.3240 -0.2476 0.7643 116 1.1317 1.0641 -0.0662 -0.0676 1.0214 117 -1.7564 -1.8520 -0.1957 -0.0956 0.4882 118 2.9666 2.9872 0.0842 0.0206 0.2451 119 0.0784 0.0711 -0.0454 -0.0073 0.1613 120 1.1262 1.0979 -0.0311 -0.0283 0.9076 121 3.0653 3.0863 0.0103 0.0211 2.0535 122 -1.1182 -1.1196 0.0226 -0.0015 -0.0649 123 -0.9840 -0.9848 0.0165 -0.0008 -0.0486 124 0.9551 1.0036 0.0579 0.0485 0.8382 125 3.0548 3.0808 -3.0713 0.0260 -0.0085 126 -3.1014 -3.1112 -0.0026 -0.0098 127 -1.1622 -1.1227 0.0388 0.0395 1.0179 128 0.9375 0.9544 0.0512 0.0170 0.3314 129 0.0003 0.0002 -0.0001 -0.0001 130 -2.8888 -2.8995 3.0122 -0.0106 -0.0035 131 2.8893 2.8998 -3.0123 0.0105 -0.0035 132 0.0001 0.0001 0.0000 0.0000 133 0.6175 0.8370 0.1943 0.2195 1.1297 134 -1.1317 -1.0642 0.0661 0.0676 1.0216 135 -2.9666 -2.9872 -0.0842 -0.0207 0.2456 136 -2.7773 -2.5300 0.3238 0.2474 0.7640 137 1.7566 1.8520 0.1956 0.0954 0.4878 138 -0.0782 -0.0711 0.0452 0.0072 0.1584 139 -1.1272 -1.0985 0.0316 0.0287 0.9094 140 -3.0662 -3.0868 -0.0099 -0.0207 141 1.1172 1.1191 -0.0222 0.0019 -0.0852 142 0.9828 0.9842 -0.0160 0.0013 -0.0844 143 -0.9562 -1.0042 -0.0574 -0.0480 0.8366 144 -3.0560 -3.0814 3.0718 -0.0255 -0.0083 145 3.1002 3.1106 0.0031 0.0104 146 1.1612 1.1222 -0.0383 -0.0390 1.0178 147 -0.9386 -0.9550 -0.0507 -0.0165 0.3251 148 0.0007 0.0004 -0.0003 -0.0003 149 -1.8196 -1.9800 -0.1514 -0.1604 1.0595 150 1.7974 1.9890 0.1607 0.1916 1.1925 151 1.8204 1.9805 0.1511 0.1601 1.0598 152 0.0001 0.0001 0.0000 0.0000 153 -2.6661 -2.3141 0.3120 0.3520 1.1280 154 -1.7962 -1.9883 -0.1611 -0.1920 1.1916 155 2.6667 2.3145 -0.3122 -0.3521 1.1278 156 0.0005 0.0003 -0.0002 -0.0001 157 1.8369 1.9460 0.1296 0.1091 0.8418 158 -1.2961 -1.2389 0.1120 0.0573 0.5117 159 -0.0969 -0.0723 0.0575 0.0246 0.4285 160 3.0532 3.0261 0.0399 -0.0271 -0.6798 161 -2.8010 -2.4429 0.3731 0.3580 0.9596 162 0.3491 0.6554 0.3555 0.3063 0.8614 163 -0.6420 -0.6175 0.0408 0.0244 0.5986 164 1.3017 1.4545 0.1284 0.1528 1.1897 165 -2.3679 -2.5760 -0.1823 -0.2081 1.1410 166 -1.8373 -1.9463 -0.1294 -0.1090 0.8419 167 1.2958 1.2386 -0.1118 -0.0572 0.5113 168 0.0967 0.0721 -0.0575 -0.0246 0.4283 169 -3.0534 -3.0262 -0.0399 0.0272 -0.6818 170 2.8005 2.4426 -0.3730 -0.3579 0.9595 171 -0.3496 -0.6557 -0.3553 -0.3061 0.8613 172 0.6432 0.6182 -0.0414 -0.0250 0.6034 173 -1.3004 -1.4538 -0.1291 -0.1534 1.1884 174 2.3697 2.5769 0.1815 0.2072 1.1418 175 -0.1600 -0.1201 0.0953 0.0399 0.4183 176 2.9892 2.9845 -3.0609 -0.0047 0.0015 177 0.1600 0.1201 -0.0953 -0.0399 0.4184 178 -2.9892 -2.9845 3.0609 0.0047 0.0015 179 0.3195 0.1878 -0.1519 -0.1318 0.8674 180 -0.3220 -0.1890 0.1531 0.1331 0.8690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5536 1.558 1.5264 estimate D2E/DX2 ! ! R2 R(1,6) 1.5259 1.5149 1.5369 estimate D2E/DX2 ! ! R3 R(1,14) 1.1087 1.098 1.1193 estimate D2E/DX2 ! ! R4 R(1,15) 1.1091 1.0952 1.1193 estimate D2E/DX2 ! ! R5 R(2,3) 1.5259 1.5149 1.5369 estimate D2E/DX2 ! ! R6 R(2,16) 1.1086 1.098 1.1193 estimate D2E/DX2 ! ! R7 R(2,17) 1.1091 1.0952 1.1193 estimate D2E/DX2 ! ! R8 R(3,4) 1.458 1.3913 1.5026 estimate D2E/DX2 ! ! R9 R(3,8) 1.8924 2.2688 1.5358 estimate D2E/DX2 ! ! R10 R(3,18) 1.1028 1.0875 1.1181 estimate D2E/DX2 ! ! R11 R(4,5) 1.3992 1.4033 1.3439 estimate D2E/DX2 ! ! R12 R(4,19) 1.0902 1.0867 1.0937 estimate D2E/DX2 ! ! R13 R(5,6) 1.458 1.3912 1.5027 estimate D2E/DX2 ! ! R14 R(5,20) 1.0902 1.0867 1.0937 estimate D2E/DX2 ! ! R15 R(6,7) 1.8926 2.2691 1.5358 estimate D2E/DX2 ! ! R16 R(6,21) 1.1028 1.0875 1.1181 estimate D2E/DX2 ! ! R17 R(7,8) 1.437 1.3939 1.5486 estimate D2E/DX2 ! ! R18 R(7,10) 1.496 1.4794 1.5112 estimate D2E/DX2 ! ! R19 R(7,22) 1.0986 1.0817 1.1213 estimate D2E/DX2 ! ! R20 R(8,9) 1.4961 1.4795 1.5112 estimate D2E/DX2 ! ! R21 R(8,23) 1.0986 1.0817 1.1213 estimate D2E/DX2 ! ! R22 R(9,11) 1.3969 1.4 1.3981 estimate D2E/DX2 ! ! R23 R(9,13) 1.2108 1.2018 1.2198 estimate D2E/DX2 ! ! R24 R(10,11) 1.3969 1.4001 1.398 estimate D2E/DX2 ! ! R25 R(10,12) 1.2108 1.2018 1.2198 estimate D2E/DX2 ! ! R26 R(15,22) 2.4009 2.3493 2.4495 estimate D2E/DX2 ! ! R27 R(17,23) 2.4004 2.3482 2.4496 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.2876 112.7803 110.0336 estimate D2E/DX2 ! ! A2 A(2,1,14) 110.7635 109.3132 110.278 estimate D2E/DX2 ! ! A3 A(2,1,15) 110.4873 111.2001 110.4206 estimate D2E/DX2 ! ! A4 A(6,1,14) 108.357 106.9917 108.9251 estimate D2E/DX2 ! ! A5 A(6,1,15) 109.4249 110.5348 109.4913 estimate D2E/DX2 ! ! A6 A(14,1,15) 106.3739 105.6777 107.6434 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.289 112.7795 110.0335 estimate D2E/DX2 ! ! A8 A(1,2,16) 110.7651 109.3138 110.2806 estimate D2E/DX2 ! ! A9 A(1,2,17) 110.4851 111.2003 110.4195 estimate D2E/DX2 ! ! A10 A(3,2,16) 108.3609 107.0015 108.9244 estimate D2E/DX2 ! ! A11 A(3,2,17) 109.4208 110.5288 109.4903 estimate D2E/DX2 ! ! A12 A(16,2,17) 106.3732 105.6743 107.6437 estimate D2E/DX2 ! ! A13 A(2,3,4) 115.0988 119.6138 107.3919 estimate D2E/DX2 ! ! A14 A(2,3,8) 100.7156 94.3217 106.5733 estimate D2E/DX2 ! ! A15 A(2,3,18) 115.4574 116.627 111.3558 estimate D2E/DX2 ! ! A16 A(4,3,8) 103.5822 98.9605 108.6588 estimate D2E/DX2 ! ! A17 A(4,3,18) 117.2967 118.959 112.2646 estimate D2E/DX2 ! ! A18 A(8,3,18) 100.9755 98.6381 110.3718 estimate D2E/DX2 ! ! A19 A(3,4,5) 115.6529 118.5044 114.2733 estimate D2E/DX2 ! ! A20 A(3,4,19) 118.2228 120.098 119.689 estimate D2E/DX2 ! ! A21 A(5,4,19) 124.7107 119.781 126.0368 estimate D2E/DX2 ! ! A22 A(4,5,6) 115.6517 118.5025 114.2733 estimate D2E/DX2 ! ! A23 A(4,5,20) 124.7103 119.7812 126.0365 estimate D2E/DX2 ! ! A24 A(6,5,20) 118.2252 120.1019 119.6893 estimate D2E/DX2 ! ! A25 A(1,6,5) 115.0918 119.6017 107.3925 estimate D2E/DX2 ! ! A26 A(1,6,7) 100.7184 94.33 106.5713 estimate D2E/DX2 ! ! A27 A(1,6,21) 115.4617 116.633 111.3582 estimate D2E/DX2 ! ! A28 A(5,6,7) 103.5842 98.9623 108.6593 estimate D2E/DX2 ! ! A29 A(5,6,21) 117.2989 118.9626 112.2671 estimate D2E/DX2 ! ! A30 A(7,6,21) 100.9715 98.6337 110.3678 estimate D2E/DX2 ! ! A31 A(6,7,8) 108.8765 107.139 109.607 estimate D2E/DX2 ! ! A32 A(6,7,10) 105.6616 97.809 113.3916 estimate D2E/DX2 ! ! A33 A(6,7,22) 99.5605 89.7588 109.5765 estimate D2E/DX2 ! ! A34 A(8,7,10) 106.3874 107.4997 104.105 estimate D2E/DX2 ! ! A35 A(8,7,22) 120.5682 126.6808 111.3158 estimate D2E/DX2 ! ! A36 A(10,7,22) 114.5663 120.0368 108.7666 estimate D2E/DX2 ! ! A37 A(3,8,7) 108.8766 107.1382 109.6078 estimate D2E/DX2 ! ! A38 A(3,8,9) 105.6793 97.8398 113.3935 estimate D2E/DX2 ! ! A39 A(3,8,23) 99.5572 89.7511 109.5798 estimate D2E/DX2 ! ! A40 A(7,8,9) 106.3844 107.497 104.1043 estimate D2E/DX2 ! ! A41 A(7,8,23) 120.5679 126.6794 111.3146 estimate D2E/DX2 ! ! A42 A(9,8,23) 114.5589 120.0317 108.7623 estimate D2E/DX2 ! ! A43 A(8,9,11) 108.6469 107.4374 111.0687 estimate D2E/DX2 ! ! A44 A(8,9,13) 131.9198 130.7738 133.1139 estimate D2E/DX2 ! ! A45 A(11,9,13) 119.3899 121.7871 115.8019 estimate D2E/DX2 ! ! A46 A(7,10,11) 108.6455 107.4362 111.0687 estimate D2E/DX2 ! ! A47 A(7,10,12) 131.9206 130.7764 133.1119 estimate D2E/DX2 ! ! A48 A(11,10,12) 119.3905 121.7856 115.8039 estimate D2E/DX2 ! ! A49 A(9,11,10) 109.4647 109.2816 109.6235 estimate D2E/DX2 ! ! A50 A(1,15,22) 96.1772 100.7595 90.7117 estimate D2E/DX2 ! ! A51 A(2,17,23) 96.2056 100.8173 90.7135 estimate D2E/DX2 ! ! A52 A(7,22,15) 95.9808 103.2329 89.9834 estimate D2E/DX2 ! ! A53 A(8,23,17) 95.9622 103.1918 89.9756 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0321 0.0636 0.0015 estimate D2E/DX2 ! ! D2 D(6,1,2,16) 120.6497 118.9594 120.1846 estimate D2E/DX2 ! ! D3 D(6,1,2,17) -121.7384 -124.7452 -120.9755 estimate D2E/DX2 ! ! D4 D(14,1,2,3) -120.5784 -118.8201 -120.1808 estimate D2E/DX2 ! ! D5 D(14,1,2,16) 0.0391 0.0758 0.0023 estimate D2E/DX2 ! ! D6 D(14,1,2,17) 117.651 116.3712 118.8422 estimate D2E/DX2 ! ! D7 D(15,1,2,3) 121.8084 124.8808 120.9806 estimate D2E/DX2 ! ! D8 D(15,1,2,16) -117.5741 -116.2233 -118.8363 estimate D2E/DX2 ! ! D9 D(15,1,2,17) 0.0378 0.0721 0.0036 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -45.9539 -33.54 -55.0581 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 64.6918 69.3275 61.2378 estimate D2E/DX2 ! ! D12 D(2,1,6,21) 172.4299 171.2382 -178.3465 estimate D2E/DX2 ! ! D13 D(14,1,6,5) 76.0623 86.686 65.9392 estimate D2E/DX2 ! ! D14 D(14,1,6,7) -173.2919 -170.4465 -177.7649 estimate D2E/DX2 ! ! D15 D(14,1,6,21) -65.5538 -68.5357 -57.3492 estimate D2E/DX2 ! ! D16 D(15,1,6,5) -168.3455 -158.7195 -176.5931 estimate D2E/DX2 ! ! D17 D(15,1,6,7) -57.6998 -55.852 -60.2972 estimate D2E/DX2 ! ! D18 D(15,1,6,21) 50.0384 46.0587 60.1185 estimate D2E/DX2 ! ! D19 D(2,1,15,22) -90.5303 -90.1925 -90.438 estimate D2E/DX2 ! ! D20 D(6,1,15,22) 32.3383 35.8776 30.8636 estimate D2E/DX2 ! ! D21 D(14,1,15,22) 149.1896 151.2977 149.1321 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 45.9077 33.4458 55.0583 estimate D2E/DX2 ! ! D23 D(1,2,3,8) -64.7368 -69.4172 -61.2377 estimate D2E/DX2 ! ! D24 D(1,2,3,18) -172.4765 -171.3274 178.3417 estimate D2E/DX2 ! ! D25 D(16,2,3,4) -76.1141 -86.787 -65.9417 estimate D2E/DX2 ! ! D26 D(16,2,3,8) 173.2414 170.35 177.7622 estimate D2E/DX2 ! ! D27 D(16,2,3,18) 65.5018 68.4398 57.3417 estimate D2E/DX2 ! ! D28 D(17,2,3,4) 168.2947 158.6202 176.5912 estimate D2E/DX2 ! ! D29 D(17,2,3,8) 57.6502 55.7572 60.2952 estimate D2E/DX2 ! ! D30 D(17,2,3,18) -50.0894 -46.153 -60.1254 estimate D2E/DX2 ! ! D31 D(1,2,17,23) 90.5785 90.2883 90.44 estimate D2E/DX2 ! ! D32 D(3,2,17,23) -32.2877 -35.7762 -30.86 estimate D2E/DX2 ! ! D33 D(16,2,17,23) -149.1411 -151.203 -149.1274 estimate D2E/DX2 ! ! D34 D(2,3,4,5) -47.9607 -35.3747 -57.6574 estimate D2E/DX2 ! ! D35 D(2,3,4,19) 144.9585 159.1461 122.0182 estimate D2E/DX2 ! ! D36 D(8,3,4,5) 60.9682 64.842 57.2567 estimate D2E/DX2 ! ! D37 D(8,3,4,19) -106.1126 -100.6371 -123.0677 estimate D2E/DX2 ! ! D38 D(18,3,4,5) 171.1555 169.9733 179.6191 estimate D2E/DX2 ! ! D39 D(18,3,4,19) 4.0747 4.4942 -0.7053 estimate D2E/DX2 ! ! D40 D(2,3,8,7) 62.9051 64.5243 60.9562 estimate D2E/DX2 ! ! D41 D(2,3,8,9) 176.8345 175.6278 176.803 estimate D2E/DX2 ! ! D42 D(2,3,8,23) -64.1511 -64.0669 -61.4729 estimate D2E/DX2 ! ! D43 D(4,3,8,7) -56.4255 -56.3796 -54.4897 estimate D2E/DX2 ! ! D44 D(4,3,8,9) 57.504 54.724 61.3572 estimate D2E/DX2 ! ! D45 D(4,3,8,23) 176.5183 175.0292 -176.9188 estimate D2E/DX2 ! ! D46 D(18,3,8,7) -178.2579 -177.6946 -177.9925 estimate D2E/DX2 ! ! D47 D(18,3,8,9) -64.3285 -66.591 -62.1457 estimate D2E/DX2 ! ! D48 D(18,3,8,23) 54.6858 53.7142 59.5784 estimate D2E/DX2 ! ! D49 D(3,4,5,6) 0.0116 0.0178 0.0059 estimate D2E/DX2 ! ! D50 D(3,4,5,20) -166.1271 -165.5186 179.6593 estimate D2E/DX2 ! ! D51 D(19,4,5,6) 166.146 165.5441 -179.6456 estimate D2E/DX2 ! ! D52 D(19,4,5,20) 0.0073 0.0077 0.0079 estimate D2E/DX2 ! ! D53 D(4,5,6,1) 47.9585 35.3813 57.648 estimate D2E/DX2 ! ! D54 D(4,5,6,7) -60.9719 -64.8431 -57.2643 estimate D2E/DX2 ! ! D55 D(4,5,6,21) -171.1568 -169.9714 -179.6235 estimate D2E/DX2 ! ! D56 D(20,5,6,1) -144.9571 -159.13 -122.0294 estimate D2E/DX2 ! ! D57 D(20,5,6,7) 106.1125 100.6456 123.0583 estimate D2E/DX2 ! ! D58 D(20,5,6,21) -4.0723 -4.4827 0.699 estimate D2E/DX2 ! ! D59 D(1,6,7,8) -62.9367 -64.5827 -60.9628 estimate D2E/DX2 ! ! D60 D(1,6,7,10) -176.8607 -175.6775 -176.8089 estimate D2E/DX2 ! ! D61 D(1,6,7,22) 64.1217 64.0132 61.4651 estimate D2E/DX2 ! ! D62 D(5,6,7,8) 56.388 56.3109 54.4829 estimate D2E/DX2 ! ! D63 D(5,6,7,10) -57.536 -54.784 -61.3632 estimate D2E/DX2 ! ! D64 D(5,6,7,22) -176.5536 -175.0933 176.9108 estimate D2E/DX2 ! ! D65 D(21,6,7,8) 178.2221 177.629 177.9865 estimate D2E/DX2 ! ! D66 D(21,6,7,10) 64.2981 66.5342 62.1405 estimate D2E/DX2 ! ! D67 D(21,6,7,22) -54.7195 -53.7751 -59.5855 estimate D2E/DX2 ! ! D68 D(6,7,8,3) 0.0237 0.0389 0.0054 estimate D2E/DX2 ! ! D69 D(6,7,8,9) -113.4442 -104.2539 -121.602 estimate D2E/DX2 ! ! D70 D(6,7,8,23) 113.9614 102.9836 121.3957 estimate D2E/DX2 ! ! D71 D(10,7,8,3) 113.4725 104.2985 121.6105 estimate D2E/DX2 ! ! D72 D(10,7,8,9) 0.0046 0.0057 0.0031 estimate D2E/DX2 ! ! D73 D(10,7,8,23) -132.5898 -152.7568 -116.9992 estimate D2E/DX2 ! ! D74 D(22,7,8,3) -113.9185 -102.9175 -121.3811 estimate D2E/DX2 ! ! D75 D(22,7,8,9) 132.6136 152.7897 117.0116 estimate D2E/DX2 ! ! D76 D(22,7,8,23) 0.0192 0.0272 0.0093 estimate D2E/DX2 ! ! D77 D(6,7,10,11) 111.4982 105.2494 120.0953 estimate D2E/DX2 ! ! D78 D(6,7,10,12) -70.9811 -74.2633 -61.4345 estimate D2E/DX2 ! ! D79 D(8,7,10,11) -4.1396 -5.5517 1.0386 estimate D2E/DX2 ! ! D80 D(8,7,10,12) 173.3811 174.9356 179.5088 estimate D2E/DX2 ! ! D81 D(22,7,10,11) -139.9706 -160.4845 -117.7272 estimate D2E/DX2 ! ! D82 D(22,7,10,12) 37.5502 20.0027 60.743 estimate D2E/DX2 ! ! D83 D(6,7,22,15) -35.3819 -36.782 -32.104 estimate D2E/DX2 ! ! D84 D(8,7,22,15) 83.3378 74.584 89.3002 estimate D2E/DX2 ! ! D85 D(10,7,22,15) -147.5915 -135.6706 -156.5662 estimate D2E/DX2 ! ! D86 D(3,8,9,11) -111.5129 -105.269 -120.1022 estimate D2E/DX2 ! ! D87 D(3,8,9,13) 70.9666 74.2428 61.4283 estimate D2E/DX2 ! ! D88 D(7,8,9,11) 4.1319 5.5424 -1.044 estimate D2E/DX2 ! ! D89 D(7,8,9,13) -173.3887 -174.9458 -179.5135 estimate D2E/DX2 ! ! D90 D(23,8,9,11) 139.9529 160.4566 117.718 estimate D2E/DX2 ! ! D91 D(23,8,9,13) -37.5676 -20.0316 -60.7515 estimate D2E/DX2 ! ! D92 D(3,8,23,17) 35.4215 36.8533 32.1078 estimate D2E/DX2 ! ! D93 D(7,8,23,17) -83.2956 -74.505 -89.2988 estimate D2E/DX2 ! ! D94 D(9,8,23,17) 147.6471 135.7728 156.5717 estimate D2E/DX2 ! ! D95 D(8,9,11,10) -6.881 -9.1648 1.7538 estimate D2E/DX2 ! ! D96 D(13,9,11,10) 171.0018 171.2701 -179.4871 estimate D2E/DX2 ! ! D97 D(7,10,11,9) 6.8838 9.1682 -1.7516 estimate D2E/DX2 ! ! D98 D(12,10,11,9) -170.9991 -171.2659 179.4888 estimate D2E/DX2 ! ! D99 D(1,15,22,7) 10.7574 18.3075 0.8992 estimate D2E/DX2 ! ! D100 D(2,17,23,8) -10.8274 -18.4508 -0.9049 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 2.390609 -0.777095 -0.579227 2 6 0 2.390475 0.776470 -0.580286 3 6 0 1.194058 1.330892 0.187490 4 6 0 0.940875 0.700272 1.477453 5 6 0 0.940632 -0.698884 1.478034 6 6 0 1.193860 -1.330635 0.188631 7 6 0 -0.232669 -0.718594 -0.894040 8 6 0 -0.232739 0.718386 -0.894289 9 6 0 -1.483691 1.140454 -0.190618 10 6 0 -1.483600 -1.140609 -0.190344 11 8 0 -2.134888 -0.000042 0.285382 12 8 0 -1.990801 -2.227371 -0.023984 13 8 0 -1.990959 2.227215 -0.024471 14 1 0 3.316606 -1.169728 -0.112879 15 1 0 2.374416 -1.165982 -1.617766 16 1 0 3.316707 1.169924 -0.115114 17 1 0 2.373529 1.163894 -1.619346 18 1 0 1.053450 2.422743 0.122029 19 1 0 0.562713 1.321446 2.289596 20 1 0 0.562150 -1.319246 2.290649 21 1 0 1.052924 -2.422490 0.123990 22 1 0 -0.015801 -1.277437 -1.814653 23 1 0 -0.016229 1.276934 -1.815183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553565 0.000000 3 C 2.542282 1.525869 0.000000 4 C 2.917923 2.518221 1.458008 0.000000 5 C 2.518109 2.918115 2.418619 1.399157 0.000000 6 C 1.525850 2.542245 2.661527 2.418604 1.458010 7 C 2.642749 3.035547 2.721333 3.002394 2.646462 8 C 3.036064 2.642579 1.892395 2.646291 3.002227 9 C 4.340301 3.910688 2.711009 2.975691 3.470576 10 C 3.910610 4.340012 3.663458 3.471091 2.975820 11 O 4.672418 4.672393 3.586481 3.372208 3.371887 12 O 4.648478 5.341171 4.780092 4.406827 3.631201 13 O 5.341514 4.648715 3.315518 3.630837 4.406109 14 H 1.108653 2.205419 3.293710 3.416161 2.897921 15 H 1.109081 2.202213 3.299481 3.888229 3.443529 16 H 2.205434 1.108646 2.150143 2.898520 3.417059 17 H 2.202176 1.109068 2.164185 3.443488 3.888046 18 H 3.538180 2.234076 1.102812 2.194709 3.405294 19 H 3.996902 3.445858 2.194889 1.090156 2.209794 20 H 3.445777 3.997132 3.441775 2.209791 1.090156 21 H 2.234108 3.538134 3.756571 3.405299 2.194735 22 H 2.750897 3.395933 3.503672 3.957844 3.477251 23 H 3.396984 2.750939 2.340600 3.477073 3.957868 6 7 8 9 10 6 C 0.000000 7 C 1.892554 0.000000 8 C 2.721468 1.436980 0.000000 9 C 3.663248 2.348599 1.496053 0.000000 10 C 2.710817 1.496032 2.348628 2.281062 0.000000 11 O 3.586141 2.350700 2.350730 1.396912 1.396919 12 O 3.315329 2.474759 3.539166 3.409863 1.210777 13 O 4.779831 3.539141 2.474769 1.210775 3.409862 14 H 2.150081 3.662116 4.095537 5.327835 4.800920 15 H 2.164231 2.742413 3.297199 4.716077 4.113693 16 H 3.294166 4.095277 3.661907 4.801081 5.327961 17 H 3.298951 3.295770 2.741681 4.113387 4.714894 18 H 3.756593 3.543233 2.364745 2.859912 4.385394 19 H 3.441792 3.863928 3.336698 3.220557 4.049595 20 H 2.194918 3.336880 3.863628 4.048737 3.220610 21 H 1.102810 2.364825 3.543293 4.384969 2.859367 22 H 2.340782 1.098574 2.208493 3.261654 2.193521 23 H 3.504141 2.208503 1.098590 2.193464 3.261563 11 12 13 14 15 11 O 0.000000 12 O 2.253323 0.000000 13 O 2.253307 4.454585 0.000000 14 H 5.589773 5.412492 6.302165 0.000000 15 H 5.031422 4.766739 5.754031 1.775507 0.000000 16 H 5.590089 6.302345 5.412707 2.339653 2.932974 17 H 5.030761 5.752672 4.766868 2.933365 2.329877 18 H 4.007751 5.559887 3.054198 4.252399 4.201284 19 H 3.611130 4.946432 3.563224 4.422867 4.973635 20 H 3.610458 3.563674 4.945253 3.658733 4.310859 21 H 4.007050 3.053560 5.559408 2.598033 2.521680 22 H 3.245368 2.830105 4.403247 3.743337 2.400901 23 H 3.245267 4.403122 2.830060 4.471218 3.423740 16 17 18 19 20 16 H 0.000000 17 H 1.775482 0.000000 18 H 2.597714 2.521844 0.000000 19 H 3.659244 4.310882 2.480327 0.000000 20 H 4.423940 4.973444 4.352788 2.640692 0.000000 21 H 4.252919 4.200639 4.845233 4.352840 2.480407 22 H 4.470304 3.421570 4.311075 4.892212 4.145996 23 H 3.743013 2.400432 2.491964 4.145645 4.892089 21 22 23 21 H 0.000000 22 H 2.492320 0.000000 23 H 4.311522 2.554371 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400431 0.777078 -0.563058 2 6 0 -2.400328 -0.776487 -0.563890 3 6 0 -1.199939 -1.330817 0.197727 4 6 0 -0.940032 -0.700013 1.486262 5 6 0 -0.939762 0.699144 1.486636 6 6 0 -1.199691 1.330710 0.198478 7 6 0 0.221172 0.718485 -0.891517 8 6 0 0.221217 -0.718495 -0.891556 9 6 0 1.475808 -1.140481 -0.194346 10 6 0 1.475757 1.140581 -0.194406 11 8 0 2.129494 0.000073 0.278090 12 8 0 1.983835 2.227359 -0.030848 13 8 0 1.983917 -2.227226 -0.030683 14 1 0 -3.323980 1.169795 -0.091952 15 1 0 -2.389639 1.165813 -1.601725 16 1 0 -3.324131 -1.169857 -0.093844 17 1 0 -2.388798 -1.164064 -1.602968 18 1 0 -1.059692 -2.422680 0.131696 19 1 0 -0.557657 -1.321074 2.296516 20 1 0 -0.557044 1.319618 2.297179 21 1 0 -1.059075 2.422553 0.132943 22 1 0 -0.000477 1.277197 -1.811071 23 1 0 -0.000094 -1.277174 -1.811229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2622913 0.8614102 0.6507230 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 469.4250838556 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) = -0.798771784380E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9983 ********************************************************************** 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 -- -1.56397 -1.45424 -1.45055 -1.37980 -1.22151 Alpha occ. eigenvalues -- -1.17858 -1.17417 -0.97328 -0.87822 -0.87505 Alpha occ. eigenvalues -- -0.84466 -0.80466 -0.68171 -0.66831 -0.65741 Alpha occ. eigenvalues -- -0.65227 -0.63153 -0.60017 -0.58087 -0.55968 Alpha occ. eigenvalues -- -0.55912 -0.54549 -0.53289 -0.52651 -0.52001 Alpha occ. eigenvalues -- -0.49023 -0.47429 -0.45696 -0.45473 -0.44693 Alpha occ. eigenvalues -- -0.42808 -0.42584 -0.38384 -0.37093 Alpha virt. eigenvalues -- -0.01047 0.01291 0.01873 0.05916 0.06684 Alpha virt. eigenvalues -- 0.07916 0.10094 0.10399 0.11496 0.11816 Alpha virt. eigenvalues -- 0.12137 0.12711 0.13172 0.13186 0.14016 Alpha virt. eigenvalues -- 0.14451 0.14846 0.14856 0.15446 0.15648 Alpha virt. eigenvalues -- 0.15839 0.16117 0.16895 0.17814 0.19081 Alpha virt. eigenvalues -- 0.20023 0.22705 0.22846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.146403 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.146398 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.044302 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.157571 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.157595 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.044309 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 C 4.204472 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.204431 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.675948 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.675940 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.258271 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.260258 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.260252 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.903491 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.910302 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.903491 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.910315 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871915 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.847563 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.847556 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871902 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.848651 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.848663 Mulliken charges: 1 1 C -0.146403 2 C -0.146398 3 C -0.044302 4 C -0.157571 5 C -0.157595 6 C -0.044309 7 C -0.204472 8 C -0.204431 9 C 0.324052 10 C 0.324060 11 O -0.258271 12 O -0.260258 13 O -0.260252 14 H 0.096509 15 H 0.089698 16 H 0.096509 17 H 0.089685 18 H 0.128085 19 H 0.152437 20 H 0.152444 21 H 0.128098 22 H 0.151349 23 H 0.151337 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039804 2 C 0.039796 3 C 0.083784 4 C -0.005134 5 C -0.005152 6 C 0.083789 7 C -0.053123 8 C -0.053094 9 C 0.324052 10 C 0.324060 11 O -0.258271 12 O -0.260258 13 O -0.260252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3529 Y= -0.0002 Z= -1.5696 Tot= 5.5783 N-N= 4.694250838556D+02 E-N=-8.409443481058D+02 KE=-4.717261098930D+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 -0.017529139 0.016119112 0.012147870 2 6 -0.017523728 -0.016109359 0.012190642 3 6 -0.027237834 -0.027099243 -0.036477807 4 6 -0.006156373 -0.055077482 -0.011140692 5 6 -0.006131667 0.055069097 -0.011192386 6 6 -0.027220211 0.027072801 -0.036496301 7 6 0.047174002 -0.055618651 0.030616586 8 6 0.047177782 0.055636606 0.030575629 9 6 0.015864004 -0.012710959 -0.009761411 10 6 0.015853864 0.012715794 -0.009773619 11 8 -0.022282834 -0.000002530 0.009707884 12 8 -0.013033719 -0.013949224 0.008808977 13 8 -0.013036375 0.013953821 0.008804039 14 1 0.006862491 0.000295042 0.004792121 15 1 -0.001616081 -0.000209697 -0.007029559 16 1 0.006864816 -0.000288810 0.004793392 17 1 -0.001617344 0.000206126 -0.007039623 18 1 0.002565023 0.001812312 0.001442949 19 1 0.004113351 -0.000839128 0.007045052 20 1 0.004117169 0.000842488 0.007043871 21 1 0.002564777 -0.001809691 0.001443948 22 1 0.000115864 -0.000181923 -0.005249420 23 1 0.000112162 0.000173498 -0.005252143 ------------------------------------------------------------------- Cartesian Forces: Max 0.055636606 RMS 0.020464257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054915419 RMS 0.008145618 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 --- 0.00597 0.00997 0.01021 0.01261 0.01470 Eigenvalues --- 0.01753 0.01912 0.02041 0.02311 0.02689 Eigenvalues --- 0.02802 0.03198 0.03701 0.03938 0.03940 Eigenvalues --- 0.04250 0.04469 0.04909 0.04942 0.05674 Eigenvalues --- 0.05930 0.06082 0.06108 0.06391 0.06580 Eigenvalues --- 0.06690 0.07766 0.08022 0.08564 0.09050 Eigenvalues --- 0.09393 0.10060 0.10327 0.13790 0.15399 Eigenvalues --- 0.15585 0.17329 0.19018 0.23272 0.23915 Eigenvalues --- 0.24943 0.24974 0.26695 0.30667 0.30706 Eigenvalues --- 0.31001 0.31079 0.32736 0.32743 0.32769 Eigenvalues --- 0.33089 0.33221 0.33236 0.33361 0.33373 Eigenvalues --- 0.34794 0.34795 0.35149 0.41012 0.43636 Eigenvalues --- 0.44754 0.99572 0.995901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D99 D100 D5 D4 D2 1 0.19788 0.19756 -0.17817 -0.17558 -0.17555 D1 D6 D8 D3 D7 1 -0.17297 -0.15095 -0.15084 -0.14833 -0.14825 QST in optimization variable space. Eigenvectors 1 and 26 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.01536 0.01536 -0.05208 0.06690 2 R2 0.01197 -0.01197 0.00000 0.00997 3 R3 0.01141 -0.01141 -0.00018 0.01021 4 R4 0.01328 -0.01328 0.00000 0.01261 5 R5 0.01195 -0.01195 -0.00206 0.01470 6 R6 0.01141 -0.01141 0.00000 0.01753 7 R7 0.01328 -0.01328 0.00221 0.01912 8 R8 0.06135 -0.06135 0.00000 0.02041 9 R9 -0.39570 0.39570 -0.00231 0.02311 10 R10 0.01646 -0.01646 -0.00184 0.02689 11 R11 -0.02836 0.02836 0.00001 0.02802 12 R12 0.00376 -0.00376 0.00000 0.03198 13 R13 0.06137 -0.06137 0.00001 0.03701 14 R14 0.00376 -0.00376 -0.00136 0.03938 15 R15 -0.39589 0.39589 -0.00801 0.03940 16 R16 0.01646 -0.01646 0.00199 0.04250 17 R17 0.08007 -0.08007 0.00000 0.04469 18 R18 0.01765 -0.01765 -0.00004 0.04909 19 R19 0.02100 -0.02100 -0.00446 0.04942 20 R20 0.01763 -0.01763 0.00000 0.05674 21 R21 0.02100 -0.02100 0.00161 0.05930 22 R22 -0.00282 0.00282 -0.00279 0.06082 23 R23 0.00968 -0.00968 -0.00004 0.06108 24 R24 -0.00284 0.00284 0.00318 0.06391 25 R25 0.00969 -0.00969 0.00000 0.06580 26 R26 0.05429 -0.05429 -0.00002 0.00597 27 R27 0.05495 -0.05495 0.00811 0.07766 28 A1 -0.01512 0.01512 -0.00001 0.08022 29 A2 0.00648 -0.00648 -0.00001 0.08564 30 A3 -0.00477 0.00477 0.00597 0.09050 31 A4 0.01032 -0.01032 -0.01927 0.09393 32 A5 -0.00509 0.00509 0.00813 0.10060 33 A6 0.00948 -0.00948 -0.00001 0.10327 34 A7 -0.01512 0.01512 0.00000 0.13790 35 A8 0.00649 -0.00649 0.00000 0.15399 36 A9 -0.00478 0.00478 0.00562 0.15585 37 A10 0.01027 -0.01027 0.00000 0.17329 38 A11 -0.00506 0.00506 -0.00598 0.19018 39 A12 0.00949 -0.00949 0.00000 0.23272 40 A13 -0.05999 0.05999 -0.00292 0.23915 41 A14 0.06091 -0.06091 0.00869 0.24943 42 A15 -0.02012 0.02012 0.00001 0.24974 43 A16 0.04820 -0.04820 0.00230 0.26695 44 A17 -0.02693 0.02693 -0.00663 0.30667 45 A18 0.05200 -0.05200 -0.00010 0.30706 46 A19 -0.02269 0.02269 0.00005 0.31001 47 A20 -0.00066 0.00066 0.01309 0.31079 48 A21 0.03713 -0.03713 0.00568 0.32736 49 A22 -0.02268 0.02268 0.00027 0.32743 50 A23 0.03713 -0.03713 -0.01161 0.32769 51 A24 -0.00067 0.00067 -0.00001 0.33089 52 A25 -0.05993 0.05993 -0.00155 0.33221 53 A26 0.06086 -0.06086 -0.00007 0.33236 54 A27 -0.02015 0.02015 -0.00009 0.33361 55 A28 0.04820 -0.04820 0.00000 0.33373 56 A29 -0.02693 0.02693 0.00179 0.34794 57 A30 0.05200 -0.05200 0.00005 0.34795 58 A31 0.01301 -0.01301 -0.01474 0.35149 59 A32 0.07728 -0.07728 -0.02603 0.41012 60 A33 0.09959 -0.09959 -0.00526 0.43636 61 A34 -0.01684 0.01684 0.00000 0.44754 62 A35 -0.07770 0.07770 0.01318 0.99572 63 A36 -0.05917 0.05917 0.00032 0.99590 64 A37 0.01302 -0.01302 0.000001000.00000 65 A38 0.07714 -0.07714 0.000001000.00000 66 A39 0.09965 -0.09965 0.000001000.00000 67 A40 -0.01683 0.01683 0.000001000.00000 68 A41 -0.07770 0.07770 0.000001000.00000 69 A42 -0.05917 0.05917 0.000001000.00000 70 A43 0.01922 -0.01922 0.000001000.00000 71 A44 0.01042 -0.01042 0.000001000.00000 72 A45 -0.03006 0.03006 0.000001000.00000 73 A46 0.01923 -0.01923 0.000001000.00000 74 A47 0.01040 -0.01040 0.000001000.00000 75 A48 -0.03004 0.03004 0.000001000.00000 76 A49 0.00217 -0.00217 0.000001000.00000 77 A50 -0.04903 0.04903 0.000001000.00000 78 A51 -0.04930 0.04930 0.000001000.00000 79 A52 -0.06630 0.06630 0.000001000.00000 80 A53 -0.06612 0.06612 0.000001000.00000 81 D1 -0.00031 0.00031 0.000001000.00000 82 D2 0.00694 -0.00694 0.000001000.00000 83 D3 0.01972 -0.01972 0.000001000.00000 84 D4 -0.00761 0.00761 0.000001000.00000 85 D5 -0.00036 0.00036 0.000001000.00000 86 D6 0.01241 -0.01241 0.000001000.00000 87 D7 -0.02037 0.02037 0.000001000.00000 88 D8 -0.01312 0.01312 0.000001000.00000 89 D9 -0.00034 0.00034 0.000001000.00000 90 D10 -0.10875 0.10875 0.000001000.00000 91 D11 -0.04039 0.04039 0.000001000.00000 92 D12 0.04707 -0.04707 0.000001000.00000 93 D13 -0.10339 0.10339 0.000001000.00000 94 D14 -0.03503 0.03503 0.000001000.00000 95 D15 0.05243 -0.05243 0.000001000.00000 96 D16 -0.08919 0.08919 0.000001000.00000 97 D17 -0.02082 0.02082 0.000001000.00000 98 D18 0.06663 -0.06663 0.000001000.00000 99 D19 -0.00051 0.00051 0.000001000.00000 100 D20 -0.02608 0.02608 0.000001000.00000 101 D21 -0.01138 0.01138 0.000001000.00000 102 D22 0.10922 -0.10922 0.000001000.00000 103 D23 0.04084 -0.04084 0.000001000.00000 104 D24 -0.04665 0.04665 0.000001000.00000 105 D25 0.10388 -0.10388 0.000001000.00000 106 D26 0.03549 -0.03549 0.000001000.00000 107 D27 -0.05199 0.05199 0.000001000.00000 108 D28 0.08967 -0.08967 0.000001000.00000 109 D29 0.02128 -0.02128 0.000001000.00000 110 D30 -0.06620 0.06620 0.000001000.00000 111 D31 0.00005 -0.00005 0.000001000.00000 112 D32 0.02560 -0.02560 0.000001000.00000 113 D33 0.01093 -0.01093 0.000001000.00000 114 D34 -0.11150 0.11150 0.000001000.00000 115 D35 -0.17846 0.17846 0.000001000.00000 116 D36 -0.03671 0.03671 0.000001000.00000 117 D37 -0.10367 0.10367 0.000001000.00000 118 D38 0.04500 -0.04500 0.000001000.00000 119 D39 -0.02196 0.02196 0.000001000.00000 120 D40 -0.01717 0.01717 0.000001000.00000 121 D41 0.00787 -0.00787 0.000001000.00000 122 D42 0.01121 -0.01121 0.000001000.00000 123 D43 0.00771 -0.00771 0.000001000.00000 124 D44 0.03276 -0.03276 0.000001000.00000 125 D45 0.03609 -0.03609 0.000001000.00000 126 D46 -0.00205 0.00205 0.000001000.00000 127 D47 0.02299 -0.02299 0.000001000.00000 128 D48 0.02632 -0.02632 0.000001000.00000 129 D49 -0.00006 0.00006 0.000001000.00000 130 D50 -0.06562 0.06562 0.000001000.00000 131 D51 0.06556 -0.06556 0.000001000.00000 132 D52 0.00000 0.00000 0.000001000.00000 133 D53 0.11142 -0.11142 0.000001000.00000 134 D54 0.03668 -0.03668 0.000001000.00000 135 D55 -0.04503 0.04503 0.000001000.00000 136 D56 0.17832 -0.17832 0.000001000.00000 137 D57 0.10359 -0.10359 0.000001000.00000 138 D58 0.02188 -0.02188 0.000001000.00000 139 D59 0.01742 -0.01742 0.000001000.00000 140 D60 -0.00766 0.00766 0.000001000.00000 141 D61 -0.01098 0.01098 0.000001000.00000 142 D62 -0.00741 0.00741 0.000001000.00000 143 D63 -0.03249 0.03249 0.000001000.00000 144 D64 -0.03581 0.03581 0.000001000.00000 145 D65 0.00235 -0.00235 0.000001000.00000 146 D66 -0.02273 0.02273 0.000001000.00000 147 D67 -0.02605 0.02605 0.000001000.00000 148 D68 -0.00017 0.00017 0.000001000.00000 149 D69 -0.08704 0.08704 0.000001000.00000 150 D70 0.09275 -0.09275 0.000001000.00000 151 D71 0.08686 -0.08686 0.000001000.00000 152 D72 -0.00001 0.00001 0.000001000.00000 153 D73 0.17977 -0.17977 0.000001000.00000 154 D74 -0.09300 0.09300 0.000001000.00000 155 D75 -0.17987 0.17987 0.000001000.00000 156 D76 -0.00009 0.00009 0.000001000.00000 157 D77 0.07317 -0.07317 0.000001000.00000 158 D78 0.06070 -0.06070 0.000001000.00000 159 D79 0.03039 -0.03039 0.000001000.00000 160 D80 0.01792 -0.01792 0.000001000.00000 161 D81 0.20940 -0.20940 0.000001000.00000 162 D82 0.19693 -0.19693 0.000001000.00000 163 D83 0.02111 -0.02111 0.000001000.00000 164 D84 0.07385 -0.07385 0.000001000.00000 165 D85 -0.10272 0.10272 0.000001000.00000 166 D86 -0.07310 0.07310 0.000001000.00000 167 D87 -0.06062 0.06062 0.000001000.00000 168 D88 -0.03037 0.03037 0.000001000.00000 169 D89 -0.01789 0.01789 0.000001000.00000 170 D90 -0.20931 0.20931 0.000001000.00000 171 D91 -0.19683 0.19683 0.000001000.00000 172 D92 -0.02145 0.02145 0.000001000.00000 173 D93 -0.07424 0.07424 0.000001000.00000 174 D94 0.10223 -0.10223 0.000001000.00000 175 D95 0.04992 -0.04992 0.000001000.00000 176 D96 0.04024 -0.04024 0.000001000.00000 177 D97 -0.04993 0.04993 0.000001000.00000 178 D98 -0.04026 0.04026 0.000001000.00000 179 D99 -0.08609 0.08609 0.000001000.00000 180 D100 0.08678 -0.08678 0.000001000.00000 RFO step: Lambda0=9.535340793D-02 Lambda=-1.20046884D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.272 Iteration 1 RMS(Cart)= 0.02683083 RMS(Int)= 0.00118881 Iteration 2 RMS(Cart)= 0.00106501 RMS(Int)= 0.00064696 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00064696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93581 -0.01840 0.00000 -0.00450 -0.00482 2.93100 R2 2.88344 -0.01284 0.00000 -0.01318 -0.01342 2.87002 R3 2.09505 0.00764 0.00000 -0.00275 -0.00275 2.09230 R4 2.09586 0.00519 0.00000 -0.00476 -0.00454 2.09132 R5 2.88347 -0.01284 0.00000 -0.01316 -0.01340 2.87007 R6 2.09504 0.00764 0.00000 -0.00275 -0.00275 2.09229 R7 2.09583 0.00519 0.00000 -0.00475 -0.00453 2.09131 R8 2.75524 -0.00286 0.00000 -0.03293 -0.03261 2.72263 R9 3.57611 -0.04577 0.00000 0.15922 0.15850 3.73461 R10 2.08401 0.00138 0.00000 -0.00783 -0.00783 2.07618 R11 2.64402 -0.05492 0.00000 -0.00303 -0.00229 2.64174 R12 2.06010 0.00334 0.00000 -0.00065 -0.00065 2.05945 R13 2.75524 -0.00286 0.00000 -0.03295 -0.03262 2.72262 R14 2.06010 0.00334 0.00000 -0.00065 -0.00065 2.05945 R15 3.57641 -0.04577 0.00000 0.15933 0.15861 3.73502 R16 2.08401 0.00138 0.00000 -0.00783 -0.00783 2.07618 R17 2.71550 0.02725 0.00000 -0.02630 -0.02551 2.68999 R18 2.82709 0.00752 0.00000 -0.00559 -0.00524 2.82185 R19 2.07600 0.00365 0.00000 -0.00871 -0.00871 2.06729 R20 2.82713 0.00752 0.00000 -0.00558 -0.00523 2.82190 R21 2.07603 0.00365 0.00000 -0.00871 -0.00872 2.06731 R22 2.63978 0.01152 0.00000 0.00393 0.00294 2.64272 R23 2.28803 0.01919 0.00000 -0.00227 -0.00227 2.28577 R24 2.63980 0.01152 0.00000 0.00395 0.00296 2.64275 R25 2.28804 0.01919 0.00000 -0.00227 -0.00227 2.28577 R26 4.53704 -0.00696 0.00000 -0.05459 -0.05412 4.48293 R27 4.53616 -0.00695 0.00000 -0.05501 -0.05454 4.48162 A1 1.94234 -0.00077 0.00000 0.00817 0.00777 1.95010 A2 1.93319 -0.00394 0.00000 -0.00580 -0.00568 1.92750 A3 1.92837 0.00280 0.00000 0.00081 0.00080 1.92917 A4 1.89119 0.00198 0.00000 -0.00408 -0.00400 1.88719 A5 1.90982 0.00006 0.00000 0.00364 0.00370 1.91352 A6 1.85658 -0.00009 0.00000 -0.00327 -0.00316 1.85342 A7 1.94236 -0.00077 0.00000 0.00817 0.00777 1.95013 A8 1.93322 -0.00394 0.00000 -0.00581 -0.00569 1.92753 A9 1.92833 0.00280 0.00000 0.00080 0.00080 1.92913 A10 1.89125 0.00198 0.00000 -0.00405 -0.00397 1.88729 A11 1.90975 0.00006 0.00000 0.00364 0.00369 1.91345 A12 1.85656 -0.00009 0.00000 -0.00328 -0.00318 1.85339 A13 2.00885 -0.00513 0.00000 0.03154 0.03008 2.03893 A14 1.75782 0.00857 0.00000 -0.02892 -0.02881 1.72900 A15 2.01511 0.00025 0.00000 0.00950 0.00812 2.02323 A16 1.80785 -0.00333 0.00000 -0.02897 -0.02805 1.77980 A17 2.04721 0.00214 0.00000 0.01473 0.01361 2.06083 A18 1.76235 -0.00092 0.00000 -0.02600 -0.02605 1.73630 A19 2.01852 0.00514 0.00000 0.01236 0.01174 2.03027 A20 2.06338 0.00225 0.00000 0.00425 0.00431 2.06769 A21 2.17661 -0.00631 0.00000 -0.02280 -0.02257 2.15404 A22 2.01850 0.00515 0.00000 0.01235 0.01174 2.03024 A23 2.17661 -0.00631 0.00000 -0.02279 -0.02257 2.15404 A24 2.06342 0.00224 0.00000 0.00425 0.00432 2.06774 A25 2.00873 -0.00513 0.00000 0.03149 0.03004 2.03877 A26 1.75787 0.00857 0.00000 -0.02888 -0.02878 1.72909 A27 2.01519 0.00025 0.00000 0.00951 0.00814 2.02332 A28 1.80789 -0.00333 0.00000 -0.02896 -0.02804 1.77985 A29 2.04725 0.00214 0.00000 0.01474 0.01362 2.06087 A30 1.76229 -0.00092 0.00000 -0.02600 -0.02606 1.73623 A31 1.90025 -0.00436 0.00000 -0.00693 -0.00708 1.89317 A32 1.84414 0.00208 0.00000 -0.04389 -0.04362 1.80052 A33 1.73766 0.00474 0.00000 -0.05233 -0.05136 1.68630 A34 1.85681 -0.00282 0.00000 0.00576 0.00509 1.86190 A35 2.10431 -0.00029 0.00000 0.04379 0.04232 2.14663 A36 1.99956 0.00116 0.00000 0.03383 0.03047 2.03003 A37 1.90026 -0.00435 0.00000 -0.00694 -0.00709 1.89316 A38 1.84445 0.00208 0.00000 -0.04381 -0.04354 1.80091 A39 1.73760 0.00474 0.00000 -0.05237 -0.05140 1.68620 A40 1.85676 -0.00282 0.00000 0.00576 0.00509 1.86185 A41 2.10431 -0.00029 0.00000 0.04379 0.04232 2.14663 A42 1.99943 0.00115 0.00000 0.03383 0.03047 2.02990 A43 1.89625 0.00379 0.00000 -0.00650 -0.00580 1.89045 A44 2.30244 0.00752 0.00000 -0.00206 -0.00243 2.30000 A45 2.08375 -0.01127 0.00000 0.00884 0.00849 2.09223 A46 1.89622 0.00379 0.00000 -0.00650 -0.00580 1.89043 A47 2.30245 0.00752 0.00000 -0.00205 -0.00242 2.30003 A48 2.08376 -0.01127 0.00000 0.00883 0.00847 2.09223 A49 1.91052 -0.00172 0.00000 -0.00305 -0.00375 1.90677 A50 1.67861 -0.00666 0.00000 0.02032 0.02019 1.69880 A51 1.67910 -0.00666 0.00000 0.02048 0.02036 1.69946 A52 1.67518 -0.00449 0.00000 0.03345 0.03272 1.70790 A53 1.67486 -0.00448 0.00000 0.03334 0.03261 1.70746 D1 0.00056 0.00000 0.00000 0.00022 0.00022 0.00078 D2 2.10573 -0.00068 0.00000 -0.00336 -0.00347 2.10226 D3 -2.12474 -0.00148 0.00000 -0.01052 -0.01040 -2.13514 D4 -2.10449 0.00067 0.00000 0.00383 0.00394 -2.10055 D5 0.00068 0.00000 0.00000 0.00025 0.00025 0.00093 D6 2.05340 -0.00081 0.00000 -0.00690 -0.00668 2.04672 D7 2.12596 0.00148 0.00000 0.01096 0.01085 2.13681 D8 -2.05205 0.00081 0.00000 0.00738 0.00716 -2.04490 D9 0.00066 0.00000 0.00000 0.00023 0.00023 0.00089 D10 -0.80205 0.00175 0.00000 0.05799 0.05848 -0.74357 D11 1.12909 0.00082 0.00000 0.01959 0.01981 1.14890 D12 3.00947 0.00464 0.00000 -0.02346 -0.02361 2.98586 D13 1.32754 -0.00233 0.00000 0.05321 0.05363 1.38117 D14 -3.02451 -0.00326 0.00000 0.01482 0.01497 -3.00955 D15 -1.14413 0.00056 0.00000 -0.02823 -0.02846 -1.17258 D16 -2.93818 -0.00132 0.00000 0.04904 0.04966 -2.88853 D17 -1.00705 -0.00225 0.00000 0.01065 0.01099 -0.99606 D18 0.87333 0.00157 0.00000 -0.03241 -0.03243 0.84090 D19 -1.58005 -0.00625 0.00000 -0.00767 -0.00710 -1.58715 D20 0.56441 -0.00532 0.00000 0.00556 0.00574 0.57015 D21 2.60385 -0.00301 0.00000 0.00084 0.00119 2.60504 D22 0.80124 -0.00175 0.00000 -0.05832 -0.05881 0.74243 D23 -1.12987 -0.00082 0.00000 -0.01991 -0.02013 -1.15000 D24 -3.01028 -0.00464 0.00000 0.02317 0.02332 -2.98697 D25 -1.32844 0.00233 0.00000 -0.05356 -0.05398 -1.38242 D26 3.02363 0.00326 0.00000 -0.01515 -0.01529 3.00834 D27 1.14322 -0.00056 0.00000 0.02793 0.02815 1.17137 D28 2.93730 0.00132 0.00000 -0.04938 -0.05000 2.88730 D29 1.00619 0.00225 0.00000 -0.01097 -0.01131 0.99488 D30 -0.87422 -0.00157 0.00000 0.03210 0.03213 -0.84210 D31 1.58089 0.00625 0.00000 0.00800 0.00743 1.58833 D32 -0.56353 0.00532 0.00000 -0.00523 -0.00540 -0.56893 D33 -2.60300 0.00301 0.00000 -0.00053 -0.00088 -2.60388 D34 -0.83707 -0.00119 0.00000 0.05941 0.06011 -0.77696 D35 2.53000 -0.00519 0.00000 0.09035 0.09105 2.62106 D36 1.06410 0.00487 0.00000 0.02166 0.02158 1.08568 D37 -1.85201 0.00086 0.00000 0.05260 0.05252 -1.79949 D38 2.98723 0.00257 0.00000 -0.02174 -0.02185 2.96538 D39 0.07112 -0.00143 0.00000 0.00921 0.00909 0.08021 D40 1.09790 -0.00157 0.00000 0.00730 0.00729 1.10519 D41 3.08634 -0.00578 0.00000 -0.01109 -0.01083 3.07551 D42 -1.11965 -0.00183 0.00000 -0.01098 -0.01047 -1.13012 D43 -0.98481 0.00190 0.00000 -0.00569 -0.00548 -0.99029 D44 1.00363 -0.00231 0.00000 -0.02408 -0.02360 0.98004 D45 3.08083 0.00164 0.00000 -0.02397 -0.02323 3.05759 D46 -3.11119 0.00119 0.00000 -0.00035 -0.00052 -3.11171 D47 -1.12274 -0.00302 0.00000 -0.01875 -0.01864 -1.14138 D48 0.95445 0.00093 0.00000 -0.01864 -0.01827 0.93617 D49 0.00020 0.00000 0.00000 0.00004 0.00004 0.00024 D50 -2.89946 -0.00568 0.00000 0.02883 0.02839 -2.87108 D51 2.89979 0.00568 0.00000 -0.02880 -0.02835 2.87144 D52 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00012 D53 0.83703 0.00119 0.00000 -0.05935 -0.06005 0.77698 D54 -1.06416 -0.00486 0.00000 -0.02164 -0.02156 -1.08572 D55 -2.98725 -0.00257 0.00000 0.02175 0.02186 -2.96538 D56 -2.52998 0.00520 0.00000 -0.09025 -0.09095 -2.62093 D57 1.85201 -0.00086 0.00000 -0.05254 -0.05246 1.79955 D58 -0.07108 0.00143 0.00000 -0.00915 -0.00903 -0.08011 D59 -1.09845 0.00157 0.00000 -0.00747 -0.00745 -1.10591 D60 -3.08680 0.00578 0.00000 0.01095 0.01069 -3.07611 D61 1.11913 0.00183 0.00000 0.01083 0.01032 1.12945 D62 0.98416 -0.00190 0.00000 0.00549 0.00528 0.98943 D63 -1.00419 0.00232 0.00000 0.02391 0.02342 -0.98077 D64 -3.08144 -0.00164 0.00000 0.02379 0.02305 -3.05839 D65 3.11056 -0.00119 0.00000 0.00016 0.00033 3.11089 D66 1.12221 0.00303 0.00000 0.01858 0.01847 1.14068 D67 -0.95504 -0.00093 0.00000 0.01846 0.01810 -0.93694 D68 0.00041 0.00000 0.00000 0.00012 0.00011 0.00053 D69 -1.97997 0.00105 0.00000 0.05114 0.05097 -1.92900 D70 1.98900 0.00262 0.00000 -0.04691 -0.04770 1.94130 D71 1.98047 -0.00105 0.00000 -0.05099 -0.05083 1.92964 D72 0.00008 0.00000 0.00000 0.00003 0.00003 0.00011 D73 -2.31413 0.00157 0.00000 -0.09802 -0.09864 -2.41277 D74 -1.98825 -0.00262 0.00000 0.04708 0.04787 -1.94039 D75 2.31454 -0.00157 0.00000 0.09810 0.09872 2.41327 D76 0.00033 0.00000 0.00000 0.00006 0.00005 0.00039 D77 1.94601 -0.00433 0.00000 -0.04544 -0.04527 1.90075 D78 -1.23885 -0.00355 0.00000 -0.03732 -0.03703 -1.27588 D79 -0.07225 0.00093 0.00000 -0.01995 -0.01995 -0.09220 D80 3.02607 0.00172 0.00000 -0.01183 -0.01172 3.01436 D81 -2.44295 0.00302 0.00000 -0.11768 -0.11842 -2.56137 D82 0.65537 0.00380 0.00000 -0.10956 -0.11019 0.54519 D83 -0.61753 0.00038 0.00000 -0.01847 -0.01811 -0.63564 D84 1.45452 -0.00168 0.00000 -0.04477 -0.04633 1.40819 D85 -2.57596 -0.00513 0.00000 0.04939 0.05107 -2.52489 D86 -1.94627 0.00433 0.00000 0.04537 0.04520 -1.90107 D87 1.23860 0.00355 0.00000 0.03728 0.03699 1.27559 D88 0.07211 -0.00094 0.00000 0.01990 0.01991 0.09202 D89 -3.02620 -0.00172 0.00000 0.01181 0.01169 -3.01451 D90 2.44264 -0.00302 0.00000 0.11760 0.11835 2.56099 D91 -0.65568 -0.00380 0.00000 0.10951 0.11014 -0.54554 D92 0.61822 -0.00037 0.00000 0.01871 0.01835 0.63657 D93 -1.45378 0.00168 0.00000 0.04505 0.04661 -1.40717 D94 2.57693 0.00513 0.00000 -0.04907 -0.05075 2.52618 D95 -0.12010 0.00161 0.00000 -0.03278 -0.03266 -0.15276 D96 2.98454 0.00276 0.00000 -0.02613 -0.02586 2.95868 D97 0.12015 -0.00161 0.00000 0.03280 0.03268 0.15283 D98 -2.98450 -0.00276 0.00000 0.02612 0.02586 -2.95864 D99 0.18775 -0.00276 0.00000 0.05102 0.05086 0.23861 D100 -0.18897 0.00277 0.00000 -0.05148 -0.05133 -0.24031 Item Value Threshold Converged? Maximum Force 0.054915 0.000450 NO RMS Force 0.008146 0.000300 NO Maximum Displacement 0.146399 0.001800 NO RMS Displacement 0.026593 0.001200 NO Predicted change in Energy= 2.626300D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.393041 -0.775863 -0.580702 2 6 0 2.392832 0.775153 -0.581919 3 6 0 1.226101 1.338023 0.210921 4 6 0 0.925480 0.699678 1.467070 5 6 0 0.925188 -0.698268 1.467657 6 6 0 1.225849 -1.337758 0.212105 7 6 0 -0.258628 -0.711793 -0.932879 8 6 0 -0.258729 0.711689 -0.933028 9 6 0 -1.474070 1.140197 -0.178558 10 6 0 -1.473949 -1.140381 -0.178475 11 8 0 -2.089590 -0.000097 0.347351 12 8 0 -1.972005 -2.228744 -0.003883 13 8 0 -1.972210 2.228527 -0.004013 14 1 0 3.330046 -1.162011 -0.134834 15 1 0 2.360824 -1.164845 -1.616264 16 1 0 3.330137 1.162271 -0.137540 17 1 0 2.359592 1.162459 -1.618071 18 1 0 1.070420 2.422725 0.131797 19 1 0 0.485318 1.300297 2.262811 20 1 0 0.484679 -1.298037 2.263847 21 1 0 1.069760 -2.422455 0.133782 22 1 0 0.001034 -1.307570 -1.812868 23 1 0 0.000508 1.307320 -1.813253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551016 0.000000 3 C 2.541049 1.518776 0.000000 4 C 2.919645 2.521344 1.440754 0.000000 5 C 2.521187 2.919882 2.411725 1.397946 0.000000 6 C 1.518751 2.541006 2.675781 2.411701 1.440747 7 C 2.675720 3.060134 2.777489 3.025577 2.676598 8 C 3.060854 2.675459 1.976268 2.676372 3.025380 9 C 4.334461 3.904983 2.735279 2.942786 3.441862 10 C 3.904904 4.334055 3.685701 3.442513 2.942970 11 O 4.642960 4.642916 3.578126 3.291520 3.291112 12 O 4.636508 5.330039 4.795399 4.374331 3.591867 13 O 5.330511 4.636795 3.326919 3.591389 4.373427 14 H 1.107198 2.197922 3.285773 3.437139 2.926838 15 H 1.106677 2.198747 3.300084 3.878610 3.433557 16 H 2.197932 1.107192 2.139926 2.927652 3.438320 17 H 2.198714 1.106671 2.158897 3.433503 3.878342 18 H 3.533829 2.229946 1.098669 2.184686 3.397972 19 H 4.004424 3.465094 2.181842 1.089811 2.195455 20 H 3.464963 4.004691 3.422430 2.195455 1.089812 21 H 2.229983 3.533758 3.764518 3.397968 2.184707 22 H 2.742744 3.402009 3.549038 3.954951 3.462247 23 H 3.403388 2.742736 2.366495 3.461983 3.954970 6 7 8 9 10 6 C 0.000000 7 C 1.976485 0.000000 8 C 2.777685 1.423481 0.000000 9 C 3.685436 2.340121 1.493284 0.000000 10 C 2.735036 1.493259 2.340144 2.280579 0.000000 11 O 3.577676 2.344766 2.344794 1.398469 1.398483 12 O 3.326676 2.469785 3.527714 3.410017 1.209576 13 O 4.795068 3.527696 2.469794 1.209575 3.410021 14 H 2.139837 3.703803 4.126400 5.327439 4.804243 15 H 2.158935 2.744777 3.293972 4.699642 4.095525 16 H 3.286400 4.126004 3.703483 4.804433 5.327582 17 H 3.299394 3.292018 2.743736 4.095077 4.698037 18 H 3.764550 3.567226 2.414153 2.866291 4.389283 19 H 3.422442 3.848947 3.333684 3.134504 3.969322 20 H 2.181870 3.333953 3.848592 3.968252 3.134647 21 H 1.098666 2.414280 3.567328 4.388749 2.865602 22 H 2.366770 1.093963 2.217882 3.292182 2.207888 23 H 3.549644 2.217887 1.093973 2.207835 3.292076 11 12 13 14 15 11 O 0.000000 12 O 2.259217 0.000000 13 O 2.259203 4.457271 0.000000 14 H 5.563723 5.409881 6.294981 0.000000 15 H 5.001861 4.743950 5.734938 1.770321 0.000000 16 H 5.564141 6.295201 5.410140 2.324284 2.922612 17 H 5.000964 5.733113 4.744069 2.923172 2.327305 18 H 3.987755 5.559759 3.051844 4.245861 4.194225 19 H 3.462682 4.861118 3.469805 4.461406 4.964038 20 H 3.461859 3.470462 4.859645 3.724016 4.311951 21 H 3.986844 3.051034 5.559155 2.601878 2.512188 22 H 3.278222 2.830878 4.435046 3.730859 2.372263 23 H 3.278118 4.434904 2.830828 4.472193 3.423667 16 17 18 19 20 16 H 0.000000 17 H 1.770291 0.000000 18 H 2.601463 2.512424 0.000000 19 H 3.724746 4.311977 2.478589 0.000000 20 H 4.462780 4.963731 4.328140 2.598335 0.000000 21 H 4.246550 4.193360 4.845181 4.328189 2.478672 22 H 4.470992 3.420787 4.340554 4.862783 4.105315 23 H 3.730346 2.371573 2.484363 4.104800 4.862618 21 22 23 21 H 0.000000 22 H 2.484872 0.000000 23 H 4.341137 2.614890 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.402172 0.775858 -0.545938 2 6 0 -2.401997 -0.775157 -0.547030 3 6 0 -1.223163 -1.337975 0.227739 4 6 0 -0.903167 -0.699528 1.479042 5 6 0 -0.902852 0.698418 1.479508 6 6 0 -1.222867 1.337806 0.228698 7 6 0 0.243739 0.711731 -0.939030 8 6 0 0.243825 -0.711751 -0.939063 9 6 0 1.470671 -1.140210 -0.203422 10 6 0 1.470573 1.140369 -0.203525 11 8 0 2.094253 0.000121 0.312822 12 8 0 1.971277 2.228741 -0.036738 13 8 0 1.971438 -2.228530 -0.036503 14 1 0 -3.332175 1.162053 -0.085681 15 1 0 -2.385953 1.164755 -1.581906 16 1 0 -3.332329 -1.162229 -0.088192 17 1 0 -2.384771 -1.162550 -1.583539 18 1 0 -1.068732 -2.422685 0.146310 19 1 0 -0.450771 -1.300087 2.267937 20 1 0 -0.450091 1.298247 2.268748 21 1 0 -1.067997 2.422496 0.147883 22 1 0 -0.029480 1.307438 -1.814952 23 1 0 -0.028985 -1.307452 -1.815129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2565469 0.8654524 0.6540015 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 469.5612036501 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000018 -0.002718 -0.000005 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.620978304791E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9987 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 -0.017202345 0.016108134 0.013075984 2 6 -0.017189708 -0.016094709 0.013128653 3 6 -0.017852201 -0.022578970 -0.030910805 4 6 -0.005547885 -0.045804631 -0.009982898 5 6 -0.005522605 0.045799204 -0.010021283 6 6 -0.017833528 0.022552208 -0.030924120 7 6 0.037133765 -0.048572840 0.024116238 8 6 0.037140970 0.048584950 0.024090481 9 6 0.018055539 -0.015609744 -0.011367577 10 6 0.018047256 0.015617869 -0.011373057 11 8 -0.023607170 -0.000004764 0.010488020 12 8 -0.014616789 -0.016400808 0.010256306 13 8 -0.014619209 0.016402007 0.010254170 14 1 0.008513648 -0.000506581 0.005356093 15 1 -0.002014849 -0.000919878 -0.008826389 16 1 0.008515999 0.000515806 0.005354341 17 1 -0.002019848 0.000911064 -0.008833145 18 1 0.001837260 0.003648848 0.000785830 19 1 0.003197249 0.000637362 0.008055484 20 1 0.003198780 -0.000632347 0.008055512 21 1 0.001835068 -0.003646513 0.000786664 22 1 0.000278395 -0.000232522 -0.005778215 23 1 0.000272208 0.000226855 -0.005786287 ------------------------------------------------------------------- Cartesian Forces: Max 0.048584950 RMS 0.017847818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043773119 RMS 0.007031104 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 --- -0.02205 0.00591 0.00998 0.01018 0.01257 Eigenvalues --- 0.01501 0.01752 0.01826 0.02039 0.02247 Eigenvalues --- 0.02726 0.02728 0.03133 0.03582 0.03732 Eigenvalues --- 0.03924 0.04056 0.04485 0.04835 0.05060 Eigenvalues --- 0.05745 0.05969 0.06031 0.06140 0.06524 Eigenvalues --- 0.06845 0.07889 0.08006 0.08762 0.09218 Eigenvalues --- 0.09442 0.10173 0.10602 0.13698 0.15262 Eigenvalues --- 0.15486 0.17331 0.19097 0.23494 0.23862 Eigenvalues --- 0.24943 0.24983 0.26647 0.30547 0.30648 Eigenvalues --- 0.30984 0.31150 0.32715 0.32743 0.32774 Eigenvalues --- 0.33052 0.33138 0.33292 0.33359 0.33373 Eigenvalues --- 0.34779 0.34795 0.34964 0.40771 0.43634 Eigenvalues --- 0.44711 0.99558 0.995901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D81 D90 D75 1 0.42656 0.42638 -0.20441 0.20432 0.19415 D73 D82 D91 D35 D56 1 -0.19408 -0.18139 0.18128 0.15787 -0.15773 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01403 0.01403 -0.04299 -0.02205 2 R2 0.00922 -0.00922 -0.00001 0.00591 3 R3 0.01290 -0.01290 0.00000 0.00998 4 R4 0.01542 -0.01542 0.00032 0.01018 5 R5 0.00922 -0.00922 0.00001 0.01257 6 R6 0.01290 -0.01290 -0.00098 0.01501 7 R7 0.01541 -0.01541 -0.00001 0.01752 8 R8 0.06853 -0.06853 0.00327 0.01826 9 R9 -0.42638 0.42638 0.00000 0.02039 10 R10 0.01700 -0.01700 -0.00082 0.02247 11 R11 -0.02064 0.02064 -0.00106 0.02726 12 R12 0.00436 -0.00436 -0.00019 0.02728 13 R13 0.06855 -0.06855 0.00000 0.03133 14 R14 0.00436 -0.00436 0.00000 0.03582 15 R15 -0.42656 0.42656 0.00000 0.03732 16 R16 0.01700 -0.01700 -0.00076 0.03924 17 R17 0.06627 -0.06627 -0.00412 0.04056 18 R18 0.01964 -0.01964 0.00000 0.04485 19 R19 0.02050 -0.02050 0.00000 0.04835 20 R20 0.01962 -0.01962 -0.00388 0.05060 21 R21 0.02051 -0.02051 0.00127 0.05745 22 R22 -0.00255 0.00255 0.00000 0.05969 23 R23 0.01097 -0.01097 -0.00114 0.06031 24 R24 -0.00258 0.00258 0.00000 0.06140 25 R25 0.01097 -0.01097 0.00094 0.06524 26 R26 0.04491 -0.04491 0.00000 0.06845 27 R27 0.04556 -0.04556 0.00588 0.07889 28 A1 -0.01560 0.01560 -0.00004 0.08006 29 A2 0.01103 -0.01103 -0.00001 0.08762 30 A3 -0.00747 0.00747 -0.01263 0.09218 31 A4 0.01314 -0.01314 -0.00882 0.09442 32 A5 -0.00814 0.00814 0.00561 0.10173 33 A6 0.00866 -0.00866 0.00000 0.10602 34 A7 -0.01559 0.01559 0.00000 0.13698 35 A8 0.01104 -0.01104 0.00000 0.15262 36 A9 -0.00749 0.00749 0.00511 0.15486 37 A10 0.01308 -0.01308 0.00000 0.17331 38 A11 -0.00811 0.00811 -0.00805 0.19097 39 A12 0.00868 -0.00868 0.00000 0.23494 40 A13 -0.05121 0.05121 -0.00273 0.23862 41 A14 0.06449 -0.06449 0.00985 0.24943 42 A15 -0.01401 0.01401 0.00001 0.24983 43 A16 0.04574 -0.04574 0.00180 0.26647 44 A17 -0.01903 0.01903 -0.00419 0.30547 45 A18 0.03412 -0.03412 -0.00005 0.30648 46 A19 -0.02675 0.02675 0.00002 0.30984 47 A20 -0.01015 0.01015 0.01202 0.31150 48 A21 0.04436 -0.04436 0.00268 0.32715 49 A22 -0.02674 0.02674 -0.00001 0.32743 50 A23 0.04435 -0.04435 -0.01235 0.32774 51 A24 -0.01017 0.01017 -0.00002 0.33052 52 A25 -0.05116 0.05116 -0.00067 0.33138 53 A26 0.06444 -0.06444 0.00000 0.33292 54 A27 -0.01403 0.01403 0.00135 0.33359 55 A28 0.04574 -0.04574 0.00001 0.33373 56 A29 -0.01905 0.01905 0.00476 0.34779 57 A30 0.03412 -0.03412 0.00001 0.34795 58 A31 0.01603 -0.01603 -0.01048 0.34964 59 A32 0.07744 -0.07744 -0.02259 0.40771 60 A33 0.09956 -0.09956 -0.00238 0.43634 61 A34 -0.01472 0.01472 0.00000 0.44711 62 A35 -0.06766 0.06766 0.01541 0.99558 63 A36 -0.05678 0.05678 0.00021 0.99590 64 A37 0.01604 -0.01604 0.000001000.00000 65 A38 0.07730 -0.07730 0.000001000.00000 66 A39 0.09961 -0.09961 0.000001000.00000 67 A40 -0.01472 0.01472 0.000001000.00000 68 A41 -0.06765 0.06765 0.000001000.00000 69 A42 -0.05679 0.05679 0.000001000.00000 70 A43 0.01672 -0.01672 0.000001000.00000 71 A44 0.01221 -0.01221 0.000001000.00000 72 A45 -0.02957 0.02957 0.000001000.00000 73 A46 0.01672 -0.01672 0.000001000.00000 74 A47 0.01219 -0.01219 0.000001000.00000 75 A48 -0.02955 0.02955 0.000001000.00000 76 A49 0.00140 -0.00140 0.000001000.00000 77 A50 -0.04944 0.04944 0.000001000.00000 78 A51 -0.04972 0.04972 0.000001000.00000 79 A52 -0.07096 0.07096 0.000001000.00000 80 A53 -0.07075 0.07075 0.000001000.00000 81 D1 -0.00029 0.00029 0.000001000.00000 82 D2 0.01341 -0.01341 0.000001000.00000 83 D3 0.02628 -0.02628 0.000001000.00000 84 D4 -0.01404 0.01404 0.000001000.00000 85 D5 -0.00034 0.00034 0.000001000.00000 86 D6 0.01252 -0.01252 0.000001000.00000 87 D7 -0.02689 0.02689 0.000001000.00000 88 D8 -0.01320 0.01320 0.000001000.00000 89 D9 -0.00033 0.00033 0.000001000.00000 90 D10 -0.11926 0.11926 0.000001000.00000 91 D11 -0.04522 0.04522 0.000001000.00000 92 D12 0.02516 -0.02516 0.000001000.00000 93 D13 -0.10653 0.10653 0.000001000.00000 94 D14 -0.03248 0.03248 0.000001000.00000 95 D15 0.03789 -0.03789 0.000001000.00000 96 D16 -0.09335 0.09335 0.000001000.00000 97 D17 -0.01930 0.01930 0.000001000.00000 98 D18 0.05108 -0.05108 0.000001000.00000 99 D19 -0.00531 0.00531 0.000001000.00000 100 D20 -0.03569 0.03569 0.000001000.00000 101 D21 -0.01963 0.01963 0.000001000.00000 102 D22 0.11971 -0.11971 0.000001000.00000 103 D23 0.04563 -0.04563 0.000001000.00000 104 D24 -0.02476 0.02476 0.000001000.00000 105 D25 0.10699 -0.10699 0.000001000.00000 106 D26 0.03291 -0.03291 0.000001000.00000 107 D27 -0.03748 0.03748 0.000001000.00000 108 D28 0.09380 -0.09380 0.000001000.00000 109 D29 0.01972 -0.01972 0.000001000.00000 110 D30 -0.05067 0.05067 0.000001000.00000 111 D31 0.00486 -0.00486 0.000001000.00000 112 D32 0.03522 -0.03522 0.000001000.00000 113 D33 0.01920 -0.01920 0.000001000.00000 114 D34 -0.12104 0.12104 0.000001000.00000 115 D35 -0.15787 0.15787 0.000001000.00000 116 D36 -0.03693 0.03693 0.000001000.00000 117 D37 -0.07375 0.07375 0.000001000.00000 118 D38 0.02523 -0.02523 0.000001000.00000 119 D39 -0.01160 0.01160 0.000001000.00000 120 D40 -0.01738 0.01738 0.000001000.00000 121 D41 0.00807 -0.00807 0.000001000.00000 122 D42 0.00126 -0.00126 0.000001000.00000 123 D43 0.00147 -0.00147 0.000001000.00000 124 D44 0.02692 -0.02692 0.000001000.00000 125 D45 0.02011 -0.02011 0.000001000.00000 126 D46 -0.00501 0.00501 0.000001000.00000 127 D47 0.02043 -0.02043 0.000001000.00000 128 D48 0.01363 -0.01363 0.000001000.00000 129 D49 -0.00006 0.00006 0.000001000.00000 130 D50 -0.02930 0.02930 0.000001000.00000 131 D51 0.02924 -0.02924 0.000001000.00000 132 D52 0.00000 0.00000 0.000001000.00000 133 D53 0.12096 -0.12096 0.000001000.00000 134 D54 0.03690 -0.03690 0.000001000.00000 135 D55 -0.02526 0.02526 0.000001000.00000 136 D56 0.15773 -0.15773 0.000001000.00000 137 D57 0.07367 -0.07367 0.000001000.00000 138 D58 0.01152 -0.01152 0.000001000.00000 139 D59 0.01763 -0.01763 0.000001000.00000 140 D60 -0.00785 0.00785 0.000001000.00000 141 D61 -0.00104 0.00104 0.000001000.00000 142 D62 -0.00118 0.00118 0.000001000.00000 143 D63 -0.02665 0.02665 0.000001000.00000 144 D64 -0.01984 0.01984 0.000001000.00000 145 D65 0.00529 -0.00529 0.000001000.00000 146 D66 -0.02018 0.02018 0.000001000.00000 147 D67 -0.01337 0.01337 0.000001000.00000 148 D68 -0.00015 0.00015 0.000001000.00000 149 D69 -0.08885 0.08885 0.000001000.00000 150 D70 0.10523 -0.10523 0.000001000.00000 151 D71 0.08870 -0.08870 0.000001000.00000 152 D72 0.00000 0.00000 0.000001000.00000 153 D73 0.19408 -0.19408 0.000001000.00000 154 D74 -0.10545 0.10545 0.000001000.00000 155 D75 -0.19415 0.19415 0.000001000.00000 156 D76 -0.00008 0.00008 0.000001000.00000 157 D77 0.06418 -0.06418 0.000001000.00000 158 D78 0.04117 -0.04117 0.000001000.00000 159 D79 0.01850 -0.01850 0.000001000.00000 160 D80 -0.00452 0.00452 0.000001000.00000 161 D81 0.20441 -0.20441 0.000001000.00000 162 D82 0.18139 -0.18139 0.000001000.00000 163 D83 0.01319 -0.01319 0.000001000.00000 164 D84 0.08092 -0.08092 0.000001000.00000 165 D85 -0.11543 0.11543 0.000001000.00000 166 D86 -0.06414 0.06414 0.000001000.00000 167 D87 -0.04110 0.04110 0.000001000.00000 168 D88 -0.01850 0.01850 0.000001000.00000 169 D89 0.00454 -0.00454 0.000001000.00000 170 D90 -0.20432 0.20432 0.000001000.00000 171 D91 -0.18128 0.18128 0.000001000.00000 172 D92 -0.01349 0.01349 0.000001000.00000 173 D93 -0.08126 0.08126 0.000001000.00000 174 D94 0.11498 -0.11498 0.000001000.00000 175 D95 0.03001 -0.03001 0.000001000.00000 176 D96 0.01104 -0.01104 0.000001000.00000 177 D97 -0.03001 0.03001 0.000001000.00000 178 D98 -0.01106 0.01106 0.000001000.00000 179 D99 -0.07824 0.07824 0.000001000.00000 180 D100 0.07892 -0.07892 0.000001000.00000 RFO step: Lambda0=3.335891398D-02 Lambda=-7.96872507D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.611 Iteration 1 RMS(Cart)= 0.02778661 RMS(Int)= 0.00125113 Iteration 2 RMS(Cart)= 0.00103754 RMS(Int)= 0.00075360 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00075360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93100 -0.01594 0.00000 -0.01762 -0.01803 2.91296 R2 2.87002 -0.01192 0.00000 -0.01899 -0.01925 2.85077 R3 2.09230 0.00954 0.00000 0.00205 0.00205 2.09436 R4 2.09132 0.00732 0.00000 -0.00150 -0.00121 2.09011 R5 2.87007 -0.01192 0.00000 -0.01898 -0.01925 2.85082 R6 2.09229 0.00954 0.00000 0.00205 0.00205 2.09434 R7 2.09131 0.00732 0.00000 -0.00148 -0.00118 2.09012 R8 2.72263 -0.00059 0.00000 -0.03578 -0.03537 2.68726 R9 3.73461 -0.03427 0.00000 0.14859 0.14775 3.88235 R10 2.07618 0.00329 0.00000 -0.00554 -0.00554 2.07065 R11 2.64174 -0.04377 0.00000 -0.02197 -0.02108 2.62066 R12 2.05945 0.00494 0.00000 0.00194 0.00194 2.06138 R13 2.72262 -0.00059 0.00000 -0.03579 -0.03539 2.68723 R14 2.05945 0.00494 0.00000 0.00194 0.00194 2.06138 R15 3.73502 -0.03427 0.00000 0.14872 0.14788 3.88289 R16 2.07618 0.00328 0.00000 -0.00554 -0.00554 2.07064 R17 2.68999 0.02573 0.00000 -0.00219 -0.00115 2.68884 R18 2.82185 0.00774 0.00000 -0.00216 -0.00172 2.82013 R19 2.06729 0.00375 0.00000 -0.00549 -0.00549 2.06180 R20 2.82190 0.00774 0.00000 -0.00215 -0.00171 2.82019 R21 2.06731 0.00375 0.00000 -0.00550 -0.00551 2.06180 R22 2.64272 0.01111 0.00000 0.00703 0.00579 2.64851 R23 2.28577 0.02226 0.00000 0.00143 0.00143 2.28719 R24 2.64275 0.01110 0.00000 0.00704 0.00580 2.64855 R25 2.28577 0.02226 0.00000 0.00142 0.00142 2.28719 R26 4.48293 -0.00552 0.00000 -0.07151 -0.07096 4.41197 R27 4.48162 -0.00551 0.00000 -0.07200 -0.07145 4.41018 A1 1.95010 0.00003 0.00000 0.01035 0.00983 1.95994 A2 1.92750 -0.00364 0.00000 -0.01118 -0.01109 1.91642 A3 1.92917 0.00217 0.00000 0.00011 0.00011 1.92928 A4 1.88719 0.00156 0.00000 -0.00467 -0.00454 1.88265 A5 1.91352 -0.00040 0.00000 0.00623 0.00634 1.91986 A6 1.85342 0.00028 0.00000 -0.00152 -0.00141 1.85200 A7 1.95013 0.00003 0.00000 0.01036 0.00983 1.95996 A8 1.92753 -0.00364 0.00000 -0.01118 -0.01109 1.91643 A9 1.92913 0.00217 0.00000 0.00011 0.00011 1.92924 A10 1.88729 0.00155 0.00000 -0.00465 -0.00451 1.88277 A11 1.91345 -0.00040 0.00000 0.00623 0.00634 1.91979 A12 1.85339 0.00028 0.00000 -0.00154 -0.00144 1.85195 A13 2.03893 -0.00459 0.00000 0.02724 0.02559 2.06453 A14 1.72900 0.00691 0.00000 -0.02928 -0.02919 1.69981 A15 2.02323 0.00081 0.00000 0.00564 0.00472 2.02795 A16 1.77980 -0.00230 0.00000 -0.03282 -0.03185 1.74796 A17 2.06083 0.00179 0.00000 0.01072 0.01013 2.07096 A18 1.73630 -0.00104 0.00000 -0.01244 -0.01268 1.72362 A19 2.03027 0.00403 0.00000 0.01583 0.01503 2.04530 A20 2.06769 0.00213 0.00000 0.01442 0.01481 2.08250 A21 2.15404 -0.00495 0.00000 -0.02839 -0.02798 2.12606 A22 2.03024 0.00403 0.00000 0.01582 0.01503 2.04527 A23 2.15404 -0.00495 0.00000 -0.02839 -0.02798 2.12606 A24 2.06774 0.00213 0.00000 0.01443 0.01482 2.08256 A25 2.03877 -0.00459 0.00000 0.02718 0.02554 2.06431 A26 1.72909 0.00690 0.00000 -0.02923 -0.02915 1.69995 A27 2.02332 0.00081 0.00000 0.00566 0.00474 2.02806 A28 1.77985 -0.00230 0.00000 -0.03281 -0.03183 1.74801 A29 2.06087 0.00179 0.00000 0.01073 0.01014 2.07101 A30 1.73623 -0.00104 0.00000 -0.01245 -0.01269 1.72354 A31 1.89317 -0.00404 0.00000 -0.00966 -0.00987 1.88331 A32 1.80052 0.00232 0.00000 -0.04767 -0.04736 1.75316 A33 1.68630 0.00401 0.00000 -0.05492 -0.05364 1.63265 A34 1.86190 -0.00292 0.00000 0.00142 0.00061 1.86252 A35 2.14663 -0.00047 0.00000 0.04027 0.03820 2.18484 A36 2.03003 0.00187 0.00000 0.03930 0.03533 2.06536 A37 1.89316 -0.00404 0.00000 -0.00967 -0.00988 1.88329 A38 1.80091 0.00232 0.00000 -0.04758 -0.04727 1.75364 A39 1.68620 0.00402 0.00000 -0.05497 -0.05369 1.63251 A40 1.86185 -0.00292 0.00000 0.00142 0.00062 1.86247 A41 2.14663 -0.00047 0.00000 0.04027 0.03820 2.18483 A42 2.02990 0.00187 0.00000 0.03930 0.03534 2.06524 A43 1.89045 0.00432 0.00000 -0.00044 0.00061 1.89106 A44 2.30000 0.00845 0.00000 0.00231 0.00171 2.30171 A45 2.09223 -0.01275 0.00000 -0.00133 -0.00193 2.09030 A46 1.89043 0.00432 0.00000 -0.00044 0.00061 1.89104 A47 2.30003 0.00845 0.00000 0.00232 0.00172 2.30175 A48 2.09223 -0.01275 0.00000 -0.00134 -0.00194 2.09029 A49 1.90677 -0.00243 0.00000 -0.00473 -0.00537 1.90140 A50 1.69880 -0.00499 0.00000 0.01700 0.01692 1.71572 A51 1.69946 -0.00500 0.00000 0.01719 0.01711 1.71657 A52 1.70790 -0.00366 0.00000 0.03713 0.03626 1.74417 A53 1.70746 -0.00365 0.00000 0.03698 0.03610 1.74356 D1 0.00078 0.00000 0.00000 0.00027 0.00027 0.00105 D2 2.10226 -0.00049 0.00000 -0.00633 -0.00651 2.09575 D3 -2.13514 -0.00105 0.00000 -0.01501 -0.01493 -2.15007 D4 -2.10055 0.00049 0.00000 0.00690 0.00708 -2.09347 D5 0.00093 0.00000 0.00000 0.00030 0.00030 0.00124 D6 2.04672 -0.00056 0.00000 -0.00838 -0.00812 2.03860 D7 2.13681 0.00105 0.00000 0.01555 0.01547 2.15228 D8 -2.04490 0.00056 0.00000 0.00895 0.00869 -2.03620 D9 0.00089 0.00000 0.00000 0.00027 0.00027 0.00116 D10 -0.74357 0.00125 0.00000 0.06832 0.06887 -0.67470 D11 1.14890 0.00106 0.00000 0.02197 0.02238 1.17127 D12 2.98586 0.00388 0.00000 -0.00667 -0.00668 2.97918 D13 1.38117 -0.00223 0.00000 0.05778 0.05816 1.43933 D14 -3.00955 -0.00242 0.00000 0.01142 0.01166 -2.99789 D15 -1.17258 0.00040 0.00000 -0.01722 -0.01740 -1.18998 D16 -2.88853 -0.00126 0.00000 0.05671 0.05733 -2.83120 D17 -0.99606 -0.00145 0.00000 0.01036 0.01083 -0.98523 D18 0.84090 0.00138 0.00000 -0.01829 -0.01823 0.82268 D19 -1.58715 -0.00534 0.00000 -0.01244 -0.01184 -1.59899 D20 0.57015 -0.00410 0.00000 0.00501 0.00515 0.57530 D21 2.60504 -0.00232 0.00000 0.00183 0.00223 2.60727 D22 0.74243 -0.00125 0.00000 -0.06874 -0.06929 0.67314 D23 -1.15000 -0.00106 0.00000 -0.02235 -0.02275 -1.17275 D24 -2.98697 -0.00388 0.00000 0.00631 0.00631 -2.98065 D25 -1.38242 0.00224 0.00000 -0.05820 -0.05858 -1.44100 D26 3.00834 0.00242 0.00000 -0.01181 -0.01205 2.99629 D27 1.17137 -0.00040 0.00000 0.01684 0.01702 1.18839 D28 2.88730 0.00126 0.00000 -0.05713 -0.05774 2.82955 D29 0.99488 0.00145 0.00000 -0.01074 -0.01121 0.98367 D30 -0.84210 -0.00138 0.00000 0.01791 0.01786 -0.82424 D31 1.58833 0.00534 0.00000 0.01286 0.01225 1.60058 D32 -0.56893 0.00410 0.00000 -0.00459 -0.00473 -0.57366 D33 -2.60388 0.00232 0.00000 -0.00144 -0.00183 -2.60571 D34 -0.77696 -0.00062 0.00000 0.06976 0.07061 -0.70635 D35 2.62106 -0.00472 0.00000 0.06668 0.06719 2.68825 D36 1.08568 0.00447 0.00000 0.02593 0.02607 1.11174 D37 -1.79949 0.00036 0.00000 0.02286 0.02265 -1.77684 D38 2.96538 0.00248 0.00000 -0.00538 -0.00520 2.96018 D39 0.08021 -0.00162 0.00000 -0.00845 -0.00862 0.07159 D40 1.10519 -0.00177 0.00000 0.00503 0.00509 1.11028 D41 3.07551 -0.00558 0.00000 -0.01915 -0.01860 3.05692 D42 -1.13012 -0.00165 0.00000 -0.00824 -0.00760 -1.13771 D43 -0.99029 0.00151 0.00000 -0.00408 -0.00391 -0.99420 D44 0.98004 -0.00230 0.00000 -0.02826 -0.02760 0.95243 D45 3.05759 0.00163 0.00000 -0.01736 -0.01660 3.04099 D46 -3.11171 0.00070 0.00000 -0.00051 -0.00074 -3.11245 D47 -1.14138 -0.00311 0.00000 -0.02469 -0.02443 -1.16581 D48 0.93617 0.00082 0.00000 -0.01378 -0.01343 0.92274 D49 0.00024 0.00000 0.00000 0.00004 0.00005 0.00029 D50 -2.87108 -0.00556 0.00000 -0.01061 -0.01064 -2.88172 D51 2.87144 0.00556 0.00000 0.01065 0.01069 2.88213 D52 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D53 0.77698 0.00062 0.00000 -0.06968 -0.07053 0.70645 D54 -1.08572 -0.00446 0.00000 -0.02590 -0.02604 -1.11176 D55 -2.96538 -0.00248 0.00000 0.00541 0.00523 -2.96015 D56 -2.62093 0.00472 0.00000 -0.06656 -0.06707 -2.68800 D57 1.79955 -0.00036 0.00000 -0.02279 -0.02258 1.77697 D58 -0.08011 0.00163 0.00000 0.00852 0.00870 -0.07141 D59 -1.10591 0.00177 0.00000 -0.00523 -0.00529 -1.11120 D60 -3.07611 0.00558 0.00000 0.01898 0.01842 -3.05769 D61 1.12945 0.00165 0.00000 0.00806 0.00742 1.13687 D62 0.98943 -0.00151 0.00000 0.00384 0.00367 0.99311 D63 -0.98077 0.00230 0.00000 0.02805 0.02739 -0.95338 D64 -3.05839 -0.00163 0.00000 0.01714 0.01639 -3.04200 D65 3.11089 -0.00070 0.00000 0.00028 0.00051 3.11140 D66 1.14068 0.00311 0.00000 0.02449 0.02423 1.16491 D67 -0.93694 -0.00082 0.00000 0.01357 0.01323 -0.92371 D68 0.00053 0.00000 0.00000 0.00013 0.00013 0.00066 D69 -1.92900 0.00051 0.00000 0.05822 0.05783 -1.87117 D70 1.94130 0.00175 0.00000 -0.05690 -0.05776 1.88354 D71 1.92964 -0.00051 0.00000 -0.05806 -0.05767 1.87197 D72 0.00011 0.00000 0.00000 0.00004 0.00003 0.00014 D73 -2.41277 0.00124 0.00000 -0.11509 -0.11556 -2.52833 D74 -1.94039 -0.00175 0.00000 0.05710 0.05795 -1.88244 D75 2.41327 -0.00124 0.00000 0.11519 0.11565 2.52892 D76 0.00039 0.00000 0.00000 0.00006 0.00006 0.00045 D77 1.90075 -0.00350 0.00000 -0.04057 -0.04012 1.86062 D78 -1.27588 -0.00314 0.00000 -0.02186 -0.02129 -1.29717 D79 -0.09220 0.00113 0.00000 -0.00970 -0.00971 -0.10192 D80 3.01436 0.00150 0.00000 0.00902 0.00912 3.02347 D81 -2.56137 0.00322 0.00000 -0.11781 -0.11869 -2.68006 D82 0.54519 0.00359 0.00000 -0.09910 -0.09986 0.44533 D83 -0.63564 0.00058 0.00000 -0.01949 -0.01924 -0.65488 D84 1.40819 -0.00163 0.00000 -0.05653 -0.05823 1.34996 D85 -2.52489 -0.00487 0.00000 0.05489 0.05702 -2.46788 D86 -1.90107 0.00350 0.00000 0.04050 0.04005 -1.86102 D87 1.27559 0.00314 0.00000 0.02181 0.02124 1.29683 D88 0.09202 -0.00114 0.00000 0.00964 0.00966 0.10168 D89 -3.01451 -0.00150 0.00000 -0.00905 -0.00915 -3.02366 D90 2.56099 -0.00323 0.00000 0.11772 0.11860 2.67959 D91 -0.54554 -0.00359 0.00000 0.09904 0.09979 -0.44575 D92 0.63657 -0.00058 0.00000 0.01978 0.01952 0.65609 D93 -1.40717 0.00163 0.00000 0.05687 0.05857 -1.34861 D94 2.52618 0.00487 0.00000 -0.05451 -0.05664 2.46954 D95 -0.15276 0.00202 0.00000 -0.01552 -0.01547 -0.16823 D96 2.95868 0.00279 0.00000 0.00063 0.00073 2.95942 D97 0.15283 -0.00202 0.00000 0.01555 0.01550 0.16832 D98 -2.95864 -0.00279 0.00000 -0.00063 -0.00073 -2.95937 D99 0.23861 -0.00224 0.00000 0.05295 0.05269 0.29130 D100 -0.24031 0.00225 0.00000 -0.05353 -0.05328 -0.29359 Item Value Threshold Converged? Maximum Force 0.043773 0.000450 NO RMS Force 0.007031 0.000300 NO Maximum Displacement 0.126406 0.001800 NO RMS Displacement 0.027649 0.001200 NO Predicted change in Energy= 9.861260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.387013 -0.771140 -0.580745 2 6 0 2.386714 0.770333 -0.582141 3 6 0 1.251868 1.343232 0.230108 4 6 0 0.897675 0.694112 1.444759 5 6 0 0.897327 -0.692680 1.445347 6 6 0 1.251544 -1.342965 0.231344 7 6 0 -0.283897 -0.711424 -0.979243 8 6 0 -0.284040 0.711450 -0.979278 9 6 0 -1.461539 1.140497 -0.168964 10 6 0 -1.461387 -1.140720 -0.169102 11 8 0 -2.046485 -0.000172 0.397613 12 8 0 -1.946983 -2.230193 0.036184 13 8 0 -1.947234 2.229897 0.036475 14 1 0 3.336394 -1.146032 -0.148969 15 1 0 2.345595 -1.160143 -1.615290 16 1 0 3.336470 1.146387 -0.152223 17 1 0 2.343945 1.157407 -1.617362 18 1 0 1.095478 2.424579 0.147190 19 1 0 0.418520 1.269618 2.237934 20 1 0 0.417788 -1.267278 2.238948 21 1 0 1.094641 -2.424292 0.149203 22 1 0 0.026429 -1.340052 -1.815263 23 1 0 0.025791 1.340094 -1.815472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541474 0.000000 3 C 2.533103 1.508588 0.000000 4 C 2.909941 2.516221 1.422036 0.000000 5 C 2.516023 2.910221 2.397383 1.386791 0.000000 6 C 1.508563 2.533061 2.686198 2.397349 1.422021 7 C 2.701135 3.079847 2.835969 3.040959 2.697088 8 C 3.080816 2.700761 2.054453 2.696795 3.040726 9 C 4.316860 3.888031 2.750079 2.892966 3.395701 10 C 3.887959 4.316319 3.700154 3.396517 2.893219 11 O 4.605158 4.605089 3.565378 3.201035 3.200522 12 O 4.614430 5.307204 4.799961 4.315985 3.527008 13 O 5.307814 4.614771 3.325345 3.526388 4.314847 14 H 1.108285 2.182197 3.268850 3.445786 2.948969 15 H 1.106039 2.189937 3.296759 3.859874 3.418114 16 H 2.182203 1.108279 2.128495 2.950021 3.447291 17 H 2.189914 1.106046 2.154138 3.418029 3.859496 18 H 3.522864 2.221653 1.095738 2.171941 3.382569 19 H 3.998076 3.475039 2.175144 1.090837 2.169807 20 H 3.474863 3.998384 3.397925 2.169811 1.090836 21 H 2.221702 3.522775 3.771671 3.382558 2.171959 22 H 2.723978 3.397831 3.589604 3.940131 3.436442 23 H 3.399593 2.723911 2.384885 3.436071 3.940138 6 7 8 9 10 6 C 0.000000 7 C 2.054737 0.000000 8 C 2.836237 1.422873 0.000000 9 C 3.699817 2.339445 1.492379 0.000000 10 C 2.749774 1.492349 2.339458 2.281217 0.000000 11 O 3.564790 2.346982 2.347008 1.401534 1.401554 12 O 3.325032 2.470548 3.528428 3.411641 1.210330 13 O 4.799531 3.528419 2.470557 1.210329 3.411652 14 H 2.128384 3.739618 4.152973 5.314957 4.797826 15 H 2.154165 2.742286 3.289734 4.677507 4.072462 16 H 3.269696 4.152406 3.739155 4.798041 5.315127 17 H 3.295893 3.287139 2.740864 4.071836 4.675403 18 H 3.771713 3.606389 2.471196 2.878742 4.398745 19 H 3.397929 3.842935 3.340000 3.056870 3.890708 20 H 2.175167 3.340373 3.842513 3.889382 3.057126 21 H 1.095734 2.471372 3.606536 4.398069 2.877874 22 H 2.385270 1.091057 2.236944 3.328284 2.227819 23 H 3.590366 2.236942 1.091059 2.227774 3.328163 11 12 13 14 15 11 O 0.000000 12 O 2.261311 0.000000 13 O 2.261300 4.460091 0.000000 14 H 5.530563 5.396643 6.272799 0.000000 15 H 4.968669 4.722139 5.713937 1.769739 0.000000 16 H 5.531104 6.273090 5.396955 2.292421 2.905594 17 H 4.967493 5.711577 4.722248 2.906366 2.317552 18 H 3.976689 5.561995 3.050943 4.225952 4.185613 19 H 3.327973 4.763611 3.371254 4.477349 4.946179 20 H 3.326967 3.372168 4.761770 3.772945 4.310808 21 H 3.975517 3.049906 5.561222 2.597751 2.505273 22 H 3.314977 2.848607 4.479823 3.710801 2.334713 23 H 3.314873 4.479667 2.848558 4.462975 3.416541 16 17 18 19 20 16 H 0.000000 17 H 1.769705 0.000000 18 H 2.597203 2.505601 0.000000 19 H 3.773919 4.310819 2.482623 0.000000 20 H 4.479083 4.945736 4.297036 2.536897 0.000000 21 H 4.226866 4.184505 4.848871 4.297082 2.482710 22 H 4.461440 3.412821 4.377960 4.836582 4.073707 23 H 3.710056 2.333766 2.484428 4.072998 4.836360 21 22 23 21 H 0.000000 22 H 2.485112 0.000000 23 H 4.378697 2.680145 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.398700 0.771154 -0.519489 2 6 0 -2.398448 -0.770320 -0.520880 3 6 0 -1.240653 -1.343217 0.258310 4 6 0 -0.851576 -0.694088 1.462235 5 6 0 -0.851205 0.692704 1.462801 6 6 0 -1.240281 1.342980 0.259512 7 6 0 0.259608 0.711422 -0.994845 8 6 0 0.259743 -0.711452 -0.994872 9 6 0 1.460118 -1.140498 -0.218848 10 6 0 1.459973 1.140719 -0.219001 11 8 0 2.061165 0.000173 0.330615 12 8 0 1.951291 2.230192 -0.027814 13 8 0 1.951531 -2.229898 -0.027491 14 1 0 -3.335232 1.146053 -0.060518 15 1 0 -2.387132 1.160148 -1.554801 16 1 0 -3.335412 -1.146365 -0.063749 17 1 0 -2.385552 -1.157402 -1.556900 18 1 0 -1.086724 -2.424565 0.170925 19 1 0 -0.349750 -1.269590 2.241268 20 1 0 -0.348977 1.267307 2.242238 21 1 0 -1.085808 2.424306 0.172871 22 1 0 -0.074696 1.340044 -1.821574 23 1 0 -0.074076 -1.340101 -1.821778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2529145 0.8740634 0.6597102 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 470.0832057208 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000021 -0.003823 -0.000005 Ang= -0.44 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) = -0.528097569905E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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 -0.013662450 0.012490777 0.011664212 2 6 -0.013641504 -0.012475777 0.011713299 3 6 -0.009306231 -0.014840788 -0.021893367 4 6 -0.003633182 -0.021290248 -0.006781189 5 6 -0.003616732 0.021288972 -0.006791843 6 6 -0.009291748 0.014818133 -0.021903826 7 6 0.023071781 -0.024773936 0.017005725 8 6 0.023079881 0.024777453 0.016994110 9 6 0.018523432 -0.016129542 -0.011723756 10 6 0.018520390 0.016139772 -0.011719685 11 8 -0.020381208 -0.000005656 0.007856535 12 8 -0.013731549 -0.015325644 0.010192945 13 8 -0.013733028 0.015322829 0.010194676 14 1 0.008940371 -0.001568754 0.005091163 15 1 -0.002175092 -0.001775668 -0.009546192 16 1 0.008942463 0.001579626 0.005085365 17 1 -0.002183691 0.001761254 -0.009546297 18 1 0.000599981 0.004991902 -0.000244187 19 1 0.001556636 0.002591304 0.007269570 20 1 0.001554842 -0.002585548 0.007270918 21 1 0.000596893 -0.004990227 -0.000243605 22 1 -0.000011549 0.000281451 -0.004965381 23 1 -0.000018707 -0.000281685 -0.004979190 ------------------------------------------------------------------- Cartesian Forces: Max 0.024777453 RMS 0.012085016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021033387 RMS 0.004711153 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 --- -0.03151 0.00584 0.00995 0.01004 0.01254 Eigenvalues --- 0.01513 0.01743 0.01798 0.02007 0.02209 Eigenvalues --- 0.02631 0.02744 0.03054 0.03455 0.03557 Eigenvalues --- 0.03688 0.03939 0.04454 0.04823 0.05094 Eigenvalues --- 0.05554 0.06034 0.06074 0.06396 0.06644 Eigenvalues --- 0.07094 0.08016 0.08055 0.08986 0.09280 Eigenvalues --- 0.09699 0.10334 0.10931 0.13747 0.15292 Eigenvalues --- 0.15536 0.17345 0.19196 0.23697 0.23810 Eigenvalues --- 0.24877 0.24996 0.26650 0.30484 0.30571 Eigenvalues --- 0.30972 0.31315 0.32678 0.32743 0.32805 Eigenvalues --- 0.32909 0.33043 0.33354 0.33373 0.33406 Eigenvalues --- 0.34762 0.34795 0.34918 0.40885 0.43667 Eigenvalues --- 0.44678 0.99518 0.995901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D75 D73 D81 1 0.49380 0.49366 0.18075 -0.18074 -0.17290 D90 D82 D91 D35 D56 1 0.17286 -0.14645 0.14634 0.13638 -0.13632 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03433 0.03433 -0.03375 -0.03151 2 R2 -0.00799 0.00799 0.00000 0.00584 3 R3 0.02165 -0.02165 0.00000 0.00995 4 R4 0.02279 -0.02279 -0.00014 0.01004 5 R5 -0.00797 0.00797 0.00000 0.01254 6 R6 0.02165 -0.02165 0.00051 0.01513 7 R7 0.02279 -0.02279 0.00000 0.01743 8 R8 0.07137 -0.07137 0.00271 0.01798 9 R9 -0.49366 0.49366 0.00000 0.02007 10 R10 0.01938 -0.01938 0.00070 0.02209 11 R11 -0.03963 0.03963 0.00000 0.02631 12 R12 0.00859 -0.00859 -0.00028 0.02744 13 R13 0.07140 -0.07140 0.00000 0.03054 14 R14 0.00859 -0.00859 -0.00001 0.03455 15 R15 -0.49380 0.49380 0.00000 0.03557 16 R16 0.01938 -0.01938 0.00136 0.03688 17 R17 0.07522 -0.07522 -0.00094 0.03939 18 R18 0.02782 -0.02782 0.00000 0.04454 19 R19 0.02299 -0.02299 0.00000 0.04823 20 R20 0.02780 -0.02780 0.00177 0.05094 21 R21 0.02300 -0.02300 0.00028 0.05554 22 R22 0.00289 -0.00289 -0.00027 0.06034 23 R23 0.01812 -0.01812 0.00000 0.06074 24 R24 0.00286 -0.00286 0.00000 0.06396 25 R25 0.01812 -0.01812 -0.00046 0.06644 26 R26 -0.01231 0.01231 0.00000 0.07094 27 R27 -0.01186 0.01186 -0.00008 0.08016 28 A1 -0.01243 0.01243 0.00239 0.08055 29 A2 0.00994 -0.00994 0.00000 0.08986 30 A3 -0.01283 0.01283 -0.00682 0.09280 31 A4 0.01725 -0.01725 -0.00259 0.09699 32 A5 -0.00964 0.00964 0.00263 0.10334 33 A6 0.00987 -0.00987 0.00000 0.10931 34 A7 -0.01239 0.01239 0.00000 0.13747 35 A8 0.00994 -0.00994 0.00000 0.15292 36 A9 -0.01288 0.01288 0.00248 0.15536 37 A10 0.01719 -0.01719 0.00000 0.17345 38 A11 -0.00960 0.00960 -0.00638 0.19196 39 A12 0.00988 -0.00988 0.00000 0.23697 40 A13 -0.03766 0.03766 -0.00157 0.23810 41 A14 0.06738 -0.06738 0.00929 0.24877 42 A15 -0.01080 0.01080 0.00000 0.24996 43 A16 0.03202 -0.03202 -0.00017 0.26650 44 A17 -0.01100 0.01100 0.00149 0.30484 45 A18 0.01728 -0.01728 0.00002 0.30571 46 A19 -0.02750 0.02750 0.00001 0.30972 47 A20 -0.01243 0.01243 0.00540 0.31315 48 A21 0.04335 -0.04335 0.00558 0.32678 49 A22 -0.02749 0.02749 0.00002 0.32743 50 A23 0.04335 -0.04335 -0.00702 0.32805 51 A24 -0.01244 0.01244 -0.00003 0.32909 52 A25 -0.03765 0.03765 0.00050 0.33043 53 A26 0.06736 -0.06736 0.00239 0.33354 54 A27 -0.01080 0.01080 0.00002 0.33373 55 A28 0.03204 -0.03204 0.00000 0.33406 56 A29 -0.01102 0.01102 0.00503 0.34762 57 A30 0.01727 -0.01727 0.00001 0.34795 58 A31 0.01658 -0.01658 -0.00461 0.34918 59 A32 0.06488 -0.06488 -0.01118 0.40885 60 A33 0.08916 -0.08916 0.00021 0.43667 61 A34 -0.01723 0.01723 0.00000 0.44678 62 A35 -0.04619 0.04619 0.01444 0.99518 63 A36 -0.04189 0.04189 0.00009 0.99590 64 A37 0.01658 -0.01658 0.000001000.00000 65 A38 0.06478 -0.06478 0.000001000.00000 66 A39 0.08916 -0.08916 0.000001000.00000 67 A40 -0.01722 0.01722 0.000001000.00000 68 A41 -0.04616 0.04616 0.000001000.00000 69 A42 -0.04192 0.04192 0.000001000.00000 70 A43 0.02005 -0.02005 0.000001000.00000 71 A44 0.02150 -0.02150 0.000001000.00000 72 A45 -0.04190 0.04190 0.000001000.00000 73 A46 0.02005 -0.02005 0.000001000.00000 74 A47 0.02148 -0.02148 0.000001000.00000 75 A48 -0.04188 0.04188 0.000001000.00000 76 A49 -0.00423 0.00423 0.000001000.00000 77 A50 -0.05433 0.05433 0.000001000.00000 78 A51 -0.05455 0.05455 0.000001000.00000 79 A52 -0.07142 0.07142 0.000001000.00000 80 A53 -0.07124 0.07124 0.000001000.00000 81 D1 -0.00014 0.00014 0.000001000.00000 82 D2 0.02026 -0.02026 0.000001000.00000 83 D3 0.03067 -0.03067 0.000001000.00000 84 D4 -0.02058 0.02058 0.000001000.00000 85 D5 -0.00018 0.00018 0.000001000.00000 86 D6 0.01023 -0.01023 0.000001000.00000 87 D7 -0.03100 0.03100 0.000001000.00000 88 D8 -0.01061 0.01061 0.000001000.00000 89 D9 -0.00019 0.00019 0.000001000.00000 90 D10 -0.11518 0.11518 0.000001000.00000 91 D11 -0.04833 0.04833 0.000001000.00000 92 D12 0.00490 -0.00490 0.000001000.00000 93 D13 -0.09891 0.09891 0.000001000.00000 94 D14 -0.03206 0.03206 0.000001000.00000 95 D15 0.02116 -0.02116 0.000001000.00000 96 D16 -0.08271 0.08271 0.000001000.00000 97 D17 -0.01586 0.01586 0.000001000.00000 98 D18 0.03736 -0.03736 0.000001000.00000 99 D19 -0.02405 0.02405 0.000001000.00000 100 D20 -0.05572 0.05572 0.000001000.00000 101 D21 -0.03484 0.03484 0.000001000.00000 102 D22 0.11539 -0.11539 0.000001000.00000 103 D23 0.04853 -0.04853 0.000001000.00000 104 D24 -0.00470 0.00470 0.000001000.00000 105 D25 0.09913 -0.09913 0.000001000.00000 106 D26 0.03227 -0.03227 0.000001000.00000 107 D27 -0.02096 0.02096 0.000001000.00000 108 D28 0.08292 -0.08292 0.000001000.00000 109 D29 0.01607 -0.01607 0.000001000.00000 110 D30 -0.03717 0.03717 0.000001000.00000 111 D31 0.02385 -0.02385 0.000001000.00000 112 D32 0.05546 -0.05546 0.000001000.00000 113 D33 0.03462 -0.03462 0.000001000.00000 114 D34 -0.11548 0.11548 0.000001000.00000 115 D35 -0.13638 0.13638 0.000001000.00000 116 D36 -0.02882 0.02882 0.000001000.00000 117 D37 -0.04972 0.04972 0.000001000.00000 118 D38 0.00781 -0.00781 0.000001000.00000 119 D39 -0.01309 0.01309 0.000001000.00000 120 D40 -0.02002 0.02002 0.000001000.00000 121 D41 -0.00633 0.00633 0.000001000.00000 122 D42 -0.01606 0.01606 0.000001000.00000 123 D43 -0.00795 0.00795 0.000001000.00000 124 D44 0.00574 -0.00574 0.000001000.00000 125 D45 -0.00399 0.00399 0.000001000.00000 126 D46 -0.01084 0.01084 0.000001000.00000 127 D47 0.00284 -0.00284 0.000001000.00000 128 D48 -0.00688 0.00688 0.000001000.00000 129 D49 -0.00004 0.00004 0.000001000.00000 130 D50 -0.01249 0.01249 0.000001000.00000 131 D51 0.01245 -0.01245 0.000001000.00000 132 D52 -0.00001 0.00001 0.000001000.00000 133 D53 0.11544 -0.11544 0.000001000.00000 134 D54 0.02881 -0.02881 0.000001000.00000 135 D55 -0.00782 0.00782 0.000001000.00000 136 D56 0.13632 -0.13632 0.000001000.00000 137 D57 0.04969 -0.04969 0.000001000.00000 138 D58 0.01305 -0.01305 0.000001000.00000 139 D59 0.02019 -0.02019 0.000001000.00000 140 D60 0.00649 -0.00649 0.000001000.00000 141 D61 0.01621 -0.01621 0.000001000.00000 142 D62 0.00813 -0.00813 0.000001000.00000 143 D63 -0.00557 0.00557 0.000001000.00000 144 D64 0.00416 -0.00416 0.000001000.00000 145 D65 0.01102 -0.01102 0.000001000.00000 146 D66 -0.00268 0.00268 0.000001000.00000 147 D67 0.00704 -0.00704 0.000001000.00000 148 D68 -0.00006 0.00006 0.000001000.00000 149 D69 -0.07270 0.07270 0.000001000.00000 150 D70 0.10801 -0.10801 0.000001000.00000 151 D71 0.07267 -0.07267 0.000001000.00000 152 D72 0.00004 -0.00004 0.000001000.00000 153 D73 0.18074 -0.18074 0.000001000.00000 154 D74 -0.10812 0.10812 0.000001000.00000 155 D75 -0.18075 0.18075 0.000001000.00000 156 D76 -0.00005 0.00005 0.000001000.00000 157 D77 0.04274 -0.04274 0.000001000.00000 158 D78 0.01629 -0.01629 0.000001000.00000 159 D79 0.00417 -0.00417 0.000001000.00000 160 D80 -0.02229 0.02229 0.000001000.00000 161 D81 0.17290 -0.17290 0.000001000.00000 162 D82 0.14645 -0.14645 0.000001000.00000 163 D83 -0.00741 0.00741 0.000001000.00000 164 D84 0.06750 -0.06750 0.000001000.00000 165 D85 -0.12486 0.12486 0.000001000.00000 166 D86 -0.04277 0.04277 0.000001000.00000 167 D87 -0.01625 0.01625 0.000001000.00000 168 D88 -0.00424 0.00424 0.000001000.00000 169 D89 0.02229 -0.02229 0.000001000.00000 170 D90 -0.17286 0.17286 0.000001000.00000 171 D91 -0.14634 0.14634 0.000001000.00000 172 D92 0.00730 -0.00730 0.000001000.00000 173 D93 -0.06762 0.06762 0.000001000.00000 174 D94 0.12462 -0.12462 0.000001000.00000 175 D95 0.00663 -0.00663 0.000001000.00000 176 D96 -0.01552 0.01552 0.000001000.00000 177 D97 -0.00660 0.00660 0.000001000.00000 178 D98 0.01549 -0.01549 0.000001000.00000 179 D99 -0.05199 0.05199 0.000001000.00000 180 D100 0.05239 -0.05239 0.000001000.00000 RFO step: Lambda0=2.149461238D-02 Lambda=-2.81731635D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.01921548 RMS(Int)= 0.00069791 Iteration 2 RMS(Cart)= 0.00063775 RMS(Int)= 0.00042362 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00042362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91296 -0.00969 0.00000 -0.00053 -0.00080 2.91217 R2 2.85077 -0.00790 0.00000 -0.00666 -0.00675 2.84402 R3 2.09436 0.01017 0.00000 0.00054 0.00054 2.09490 R4 2.09011 0.00841 0.00000 -0.00187 -0.00176 2.08835 R5 2.85082 -0.00790 0.00000 -0.00667 -0.00676 2.84406 R6 2.09434 0.01017 0.00000 0.00054 0.00054 2.09488 R7 2.09012 0.00840 0.00000 -0.00187 -0.00175 2.08837 R8 2.68726 0.00100 0.00000 -0.03068 -0.03050 2.65676 R9 3.88235 -0.02007 0.00000 0.18449 0.18408 4.06643 R10 2.07065 0.00486 0.00000 -0.00367 -0.00367 2.06698 R11 2.62066 -0.01854 0.00000 0.00451 0.00490 2.62555 R12 2.06138 0.00597 0.00000 0.00183 0.00183 2.06321 R13 2.68723 0.00101 0.00000 -0.03068 -0.03050 2.65673 R14 2.06138 0.00597 0.00000 0.00183 0.00183 2.06321 R15 3.88289 -0.02007 0.00000 0.18455 0.18414 4.06703 R16 2.07064 0.00486 0.00000 -0.00367 -0.00367 2.06697 R17 2.68884 0.01266 0.00000 -0.01802 -0.01733 2.67151 R18 2.82013 0.00488 0.00000 -0.00753 -0.00730 2.81283 R19 2.06180 0.00291 0.00000 -0.00650 -0.00642 2.05538 R20 2.82019 0.00488 0.00000 -0.00753 -0.00729 2.81290 R21 2.06180 0.00292 0.00000 -0.00650 -0.00642 2.05538 R22 2.64851 0.00712 0.00000 0.00276 0.00210 2.65062 R23 2.28719 0.02103 0.00000 -0.00085 -0.00085 2.28634 R24 2.64855 0.00712 0.00000 0.00277 0.00211 2.65067 R25 2.28719 0.02103 0.00000 -0.00085 -0.00085 2.28635 R26 4.41197 -0.00397 0.00000 -0.02575 -0.02550 4.38647 R27 4.41018 -0.00396 0.00000 -0.02598 -0.02573 4.38445 A1 1.95994 0.00076 0.00000 0.00875 0.00834 1.96828 A2 1.91642 -0.00187 0.00000 -0.00812 -0.00797 1.90845 A3 1.92928 0.00031 0.00000 0.00295 0.00276 1.93204 A4 1.88265 0.00072 0.00000 -0.00672 -0.00668 1.87597 A5 1.91986 -0.00045 0.00000 0.00473 0.00497 1.92483 A6 1.85200 0.00052 0.00000 -0.00256 -0.00249 1.84951 A7 1.95996 0.00076 0.00000 0.00874 0.00833 1.96830 A8 1.91643 -0.00187 0.00000 -0.00812 -0.00797 1.90847 A9 1.92924 0.00031 0.00000 0.00296 0.00278 1.93202 A10 1.88277 0.00071 0.00000 -0.00670 -0.00665 1.87612 A11 1.91979 -0.00046 0.00000 0.00471 0.00495 1.92473 A12 1.85195 0.00052 0.00000 -0.00256 -0.00249 1.84946 A13 2.06453 -0.00265 0.00000 0.01700 0.01592 2.08045 A14 1.69981 0.00408 0.00000 -0.02809 -0.02803 1.67178 A15 2.02795 0.00077 0.00000 0.00436 0.00398 2.03192 A16 1.74796 -0.00154 0.00000 -0.02270 -0.02217 1.72579 A17 2.07096 0.00077 0.00000 0.00632 0.00608 2.07704 A18 1.72362 -0.00029 0.00000 -0.00334 -0.00348 1.72014 A19 2.04530 0.00124 0.00000 0.01340 0.01292 2.05822 A20 2.08250 0.00128 0.00000 0.01129 0.01148 2.09398 A21 2.12606 -0.00177 0.00000 -0.02073 -0.02057 2.10548 A22 2.04527 0.00124 0.00000 0.01340 0.01292 2.05819 A23 2.12606 -0.00177 0.00000 -0.02073 -0.02058 2.10549 A24 2.08256 0.00128 0.00000 0.01130 0.01148 2.09404 A25 2.06431 -0.00265 0.00000 0.01700 0.01591 2.08022 A26 1.69995 0.00408 0.00000 -0.02808 -0.02802 1.67192 A27 2.02806 0.00077 0.00000 0.00436 0.00398 2.03204 A28 1.74801 -0.00154 0.00000 -0.02270 -0.02217 1.72584 A29 2.07101 0.00077 0.00000 0.00633 0.00609 2.07710 A30 1.72354 -0.00029 0.00000 -0.00335 -0.00349 1.72004 A31 1.88331 -0.00162 0.00000 -0.00743 -0.00748 1.87583 A32 1.75316 0.00145 0.00000 -0.03415 -0.03384 1.71932 A33 1.63265 0.00240 0.00000 -0.04353 -0.04290 1.58975 A34 1.86252 -0.00182 0.00000 0.00438 0.00393 1.86645 A35 2.18484 -0.00119 0.00000 0.02083 0.01947 2.20430 A36 2.06536 0.00177 0.00000 0.02759 0.02519 2.09055 A37 1.88329 -0.00163 0.00000 -0.00743 -0.00749 1.87580 A38 1.75364 0.00145 0.00000 -0.03409 -0.03378 1.71986 A39 1.63251 0.00240 0.00000 -0.04352 -0.04290 1.58961 A40 1.86247 -0.00182 0.00000 0.00438 0.00393 1.86640 A41 2.18483 -0.00119 0.00000 0.02082 0.01946 2.20429 A42 2.06524 0.00176 0.00000 0.02759 0.02520 2.09044 A43 1.89106 0.00392 0.00000 -0.00137 -0.00083 1.89023 A44 2.30171 0.00836 0.00000 -0.00014 -0.00042 2.30130 A45 2.09030 -0.01229 0.00000 0.00158 0.00131 2.09161 A46 1.89104 0.00392 0.00000 -0.00137 -0.00083 1.89021 A47 2.30175 0.00836 0.00000 -0.00014 -0.00041 2.30134 A48 2.09029 -0.01229 0.00000 0.00157 0.00130 2.09159 A49 1.90140 -0.00385 0.00000 -0.00207 -0.00247 1.89893 A50 1.71572 -0.00359 0.00000 0.01891 0.01890 1.73462 A51 1.71657 -0.00359 0.00000 0.01902 0.01902 1.73559 A52 1.74417 -0.00171 0.00000 0.03499 0.03482 1.77899 A53 1.74356 -0.00172 0.00000 0.03488 0.03471 1.77828 D1 0.00105 0.00000 0.00000 0.00008 0.00008 0.00114 D2 2.09575 0.00012 0.00000 -0.00820 -0.00835 2.08741 D3 -2.15007 -0.00018 0.00000 -0.01446 -0.01452 -2.16459 D4 -2.09347 -0.00012 0.00000 0.00839 0.00854 -2.08493 D5 0.00124 0.00000 0.00000 0.00011 0.00011 0.00134 D6 2.03860 -0.00031 0.00000 -0.00615 -0.00607 2.03253 D7 2.15228 0.00018 0.00000 0.01466 0.01472 2.16700 D8 -2.03620 0.00031 0.00000 0.00637 0.00629 -2.02991 D9 0.00116 0.00000 0.00000 0.00012 0.00012 0.00127 D10 -0.67470 -0.00031 0.00000 0.05803 0.05827 -0.61643 D11 1.17127 -0.00045 0.00000 0.01959 0.01978 1.19105 D12 2.97918 0.00161 0.00000 0.00177 0.00174 2.98092 D13 1.43933 -0.00169 0.00000 0.04883 0.04900 1.48833 D14 -2.99789 -0.00183 0.00000 0.01039 0.01051 -2.98738 D15 -1.18998 0.00023 0.00000 -0.00743 -0.00752 -1.19751 D16 -2.83120 -0.00092 0.00000 0.04455 0.04495 -2.78625 D17 -0.98523 -0.00106 0.00000 0.00611 0.00645 -0.97878 D18 0.82268 0.00101 0.00000 -0.01171 -0.01158 0.81110 D19 -1.59899 -0.00315 0.00000 0.00272 0.00316 -1.59583 D20 0.57530 -0.00228 0.00000 0.01930 0.01940 0.59470 D21 2.60727 -0.00138 0.00000 0.01236 0.01266 2.61993 D22 0.67314 0.00032 0.00000 -0.05816 -0.05840 0.61474 D23 -1.17275 0.00045 0.00000 -0.01971 -0.01990 -1.19265 D24 -2.98065 -0.00161 0.00000 -0.00190 -0.00187 -2.98252 D25 -1.44100 0.00169 0.00000 -0.04896 -0.04914 -1.49014 D26 2.99629 0.00183 0.00000 -0.01052 -0.01063 2.98566 D27 1.18839 -0.00023 0.00000 0.00730 0.00739 1.19578 D28 2.82955 0.00092 0.00000 -0.04469 -0.04509 2.78447 D29 0.98367 0.00106 0.00000 -0.00625 -0.00658 0.97709 D30 -0.82424 -0.00101 0.00000 0.01157 0.01144 -0.81279 D31 1.60058 0.00315 0.00000 -0.00259 -0.00303 1.59755 D32 -0.57366 0.00228 0.00000 -0.01914 -0.01925 -0.59290 D33 -2.60571 0.00138 0.00000 -0.01222 -0.01252 -2.61823 D34 -0.70635 -0.00061 0.00000 0.05928 0.05969 -0.64666 D35 2.68825 -0.00352 0.00000 0.04561 0.04577 2.73402 D36 1.11174 0.00243 0.00000 0.01796 0.01805 1.12979 D37 -1.77684 -0.00047 0.00000 0.00429 0.00413 -1.77271 D38 2.96018 0.00140 0.00000 0.00209 0.00221 2.96239 D39 0.07159 -0.00151 0.00000 -0.01159 -0.01170 0.05989 D40 1.11028 -0.00207 0.00000 0.00459 0.00459 1.11487 D41 3.05692 -0.00399 0.00000 -0.00734 -0.00714 3.04978 D42 -1.13771 -0.00131 0.00000 0.00433 0.00455 -1.13316 D43 -0.99420 -0.00006 0.00000 0.00059 0.00059 -0.99361 D44 0.95243 -0.00198 0.00000 -0.01134 -0.01114 0.94130 D45 3.04099 0.00070 0.00000 0.00033 0.00055 3.04154 D46 -3.11245 -0.00034 0.00000 0.00150 0.00141 -3.11104 D47 -1.16581 -0.00225 0.00000 -0.01043 -0.01032 -1.17613 D48 0.92274 0.00042 0.00000 0.00124 0.00137 0.92411 D49 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D50 -2.88172 -0.00347 0.00000 -0.01914 -0.01900 -2.90072 D51 2.88213 0.00346 0.00000 0.01916 0.01902 2.90115 D52 0.00012 0.00000 0.00000 0.00002 0.00002 0.00014 D53 0.70645 0.00061 0.00000 -0.05923 -0.05964 0.64681 D54 -1.11176 -0.00243 0.00000 -0.01793 -0.01802 -1.12979 D55 -2.96015 -0.00139 0.00000 -0.00205 -0.00217 -2.96232 D56 -2.68800 0.00351 0.00000 -0.04557 -0.04573 -2.73373 D57 1.77697 0.00047 0.00000 -0.00427 -0.00411 1.77286 D58 -0.07141 0.00151 0.00000 0.01162 0.01174 -0.05968 D59 -1.11120 0.00207 0.00000 -0.00467 -0.00467 -1.11587 D60 -3.05769 0.00399 0.00000 0.00727 0.00707 -3.05062 D61 1.13687 0.00131 0.00000 -0.00440 -0.00463 1.13225 D62 0.99311 0.00006 0.00000 -0.00068 -0.00068 0.99243 D63 -0.95338 0.00198 0.00000 0.01126 0.01106 -0.94232 D64 -3.04200 -0.00070 0.00000 -0.00042 -0.00064 -3.04264 D65 3.11140 0.00034 0.00000 -0.00159 -0.00149 3.10991 D66 1.16491 0.00226 0.00000 0.01035 0.01024 1.17516 D67 -0.92371 -0.00042 0.00000 -0.00132 -0.00145 -0.92516 D68 0.00066 0.00000 0.00000 0.00003 0.00003 0.00069 D69 -1.87117 -0.00018 0.00000 0.03974 0.03946 -1.83171 D70 1.88354 0.00119 0.00000 -0.05313 -0.05348 1.83006 D71 1.87197 0.00018 0.00000 -0.03973 -0.03945 1.83252 D72 0.00014 0.00000 0.00000 -0.00003 -0.00003 0.00012 D73 -2.52833 0.00137 0.00000 -0.09290 -0.09296 -2.62129 D74 -1.88244 -0.00119 0.00000 0.05320 0.05354 -1.82890 D75 2.52892 -0.00137 0.00000 0.09290 0.09297 2.62188 D76 0.00045 0.00000 0.00000 0.00003 0.00003 0.00047 D77 1.86062 -0.00082 0.00000 -0.00821 -0.00799 1.85263 D78 -1.29717 -0.00140 0.00000 -0.00345 -0.00316 -1.30034 D79 -0.10192 0.00097 0.00000 0.01218 0.01225 -0.08966 D80 3.02347 0.00038 0.00000 0.01694 0.01708 3.04055 D81 -2.68006 0.00333 0.00000 -0.07119 -0.07179 -2.75185 D82 0.44533 0.00275 0.00000 -0.06643 -0.06696 0.37837 D83 -0.65488 0.00015 0.00000 -0.00285 -0.00282 -0.65771 D84 1.34996 -0.00048 0.00000 -0.03924 -0.03991 1.31005 D85 -2.46788 -0.00325 0.00000 0.05594 0.05699 -2.41089 D86 -1.86102 0.00082 0.00000 0.00825 0.00803 -1.85299 D87 1.29683 0.00140 0.00000 0.00344 0.00315 1.29998 D88 0.10168 -0.00097 0.00000 -0.01214 -0.01221 0.08947 D89 -3.02366 -0.00038 0.00000 -0.01695 -0.01709 -3.04075 D90 2.67959 -0.00333 0.00000 0.07117 0.07177 2.75136 D91 -0.44575 -0.00275 0.00000 0.06636 0.06689 -0.37886 D92 0.65609 -0.00014 0.00000 0.00293 0.00290 0.65899 D93 -1.34861 0.00048 0.00000 0.03933 0.03999 -1.30861 D94 2.46954 0.00325 0.00000 -0.05578 -0.05683 2.41270 D95 -0.16823 0.00197 0.00000 0.02069 0.02074 -0.14749 D96 2.95942 0.00167 0.00000 0.02480 0.02492 2.98433 D97 0.16832 -0.00197 0.00000 -0.02070 -0.02076 0.14756 D98 -2.95937 -0.00167 0.00000 -0.02477 -0.02489 -2.98426 D99 0.29130 -0.00135 0.00000 0.02891 0.02854 0.31984 D100 -0.29359 0.00136 0.00000 -0.02913 -0.02876 -0.32234 Item Value Threshold Converged? Maximum Force 0.021033 0.000450 NO RMS Force 0.004711 0.000300 NO Maximum Displacement 0.081469 0.001800 NO RMS Displacement 0.019208 0.001200 NO Predicted change in Energy= 7.458860D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.386879 -0.770950 -0.578692 2 6 0 2.386547 0.770101 -0.580132 3 6 0 1.280371 1.353256 0.257339 4 6 0 0.894539 0.695408 1.438406 5 6 0 0.894175 -0.693975 1.439002 6 6 0 1.280009 -1.352989 0.258607 7 6 0 -0.324194 -0.706811 -1.022355 8 6 0 -0.324350 0.706891 -1.022346 9 6 0 -1.469917 1.140391 -0.176503 10 6 0 -1.469720 -1.140631 -0.176682 11 8 0 -2.048920 -0.000199 0.399022 12 8 0 -1.934759 -2.233549 0.053717 13 8 0 -1.935069 2.233216 0.054102 14 1 0 3.346962 -1.137597 -0.163071 15 1 0 2.333042 -1.162513 -1.610701 16 1 0 3.347017 1.137949 -0.166489 17 1 0 2.331226 1.159690 -1.612820 18 1 0 1.127188 2.433331 0.177550 19 1 0 0.398526 1.252231 2.235873 20 1 0 0.397762 -1.249857 2.236875 21 1 0 1.126264 -2.433036 0.179579 22 1 0 0.029362 -1.350635 -1.824536 23 1 0 0.028687 1.350794 -1.824694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541051 0.000000 3 C 2.536840 1.505009 0.000000 4 C 2.906195 2.511208 1.405898 0.000000 5 C 2.511012 2.906475 2.395126 1.389383 0.000000 6 C 1.504991 2.536813 2.706246 2.395088 1.405881 7 C 2.747884 3.118485 2.907942 3.083322 2.746428 8 C 3.119552 2.747456 2.151863 2.746110 3.083092 9 C 4.323176 3.895169 2.792421 2.897687 3.400541 10 C 3.895078 4.322554 3.737760 3.401363 2.897920 11 O 4.607200 4.607111 3.596678 3.198146 3.197607 12 O 4.606049 5.300695 4.821171 4.301288 3.506019 13 O 5.301384 4.606444 3.339864 3.505400 4.300118 14 H 1.108571 2.176155 3.263723 3.455288 2.963039 15 H 1.105108 2.190875 3.305568 3.849444 3.404491 16 H 2.176160 1.108564 2.120616 2.964150 3.456875 17 H 2.190865 1.105118 2.153894 3.404352 3.849001 18 H 3.525073 2.219550 1.093798 2.159690 3.380177 19 H 3.996071 3.480598 2.168514 1.091803 2.160645 20 H 3.480425 3.996377 3.387294 2.160647 1.091802 21 H 2.219607 3.524991 3.790224 3.380163 2.159710 22 H 2.728744 3.406227 3.634591 3.947355 3.439445 23 H 3.408135 2.728671 2.429317 3.439048 3.947386 6 7 8 9 10 6 C 0.000000 7 C 2.152180 0.000000 8 C 2.908250 1.413702 0.000000 9 C 3.737427 2.332445 1.488521 0.000000 10 C 2.792058 1.488487 2.332457 2.281022 0.000000 11 O 3.596043 2.343991 2.344014 1.402648 1.402673 12 O 3.339476 2.466329 3.521010 3.413583 1.209882 13 O 4.820728 3.521000 2.466338 1.209882 3.413599 14 H 2.120495 3.794909 4.197502 5.328389 4.816702 15 H 2.153943 2.759478 3.301904 4.671486 4.064221 16 H 3.264660 4.196837 3.794370 4.816945 5.328508 17 H 3.304671 3.299050 2.757856 4.063504 4.669171 18 H 3.790270 3.661526 2.554860 2.922670 4.432000 19 H 3.387295 3.869912 3.381706 3.053382 3.877700 20 H 2.168535 3.382115 3.869473 3.876325 3.053634 21 H 1.093793 2.555059 3.661699 4.431289 2.921706 22 H 2.429734 1.087660 2.236522 3.342014 2.237582 23 H 3.635436 2.236518 1.087663 2.237547 3.341911 11 12 13 14 15 11 O 0.000000 12 O 2.262768 0.000000 13 O 2.262759 4.466765 0.000000 14 H 5.543028 5.398581 6.269720 0.000000 15 H 4.958987 4.704416 5.702571 1.767566 0.000000 16 H 5.543584 6.269980 5.398954 2.275549 2.899314 17 H 4.957674 5.700004 4.704504 2.900176 2.322205 18 H 4.007341 5.583066 3.071271 4.218405 4.193092 19 H 3.306447 4.728285 3.341873 4.489931 4.936544 20 H 3.305389 3.342825 4.726351 3.803961 4.307758 21 H 4.006075 3.070097 5.582241 2.593659 2.505123 22 H 3.329736 2.857472 4.498028 3.716493 2.321218 23 H 3.329647 4.497895 2.857426 4.468113 3.416512 16 17 18 19 20 16 H 0.000000 17 H 1.767535 0.000000 18 H 2.593071 2.505453 0.000000 19 H 3.804998 4.307706 2.482466 0.000000 20 H 4.491757 4.936026 4.282377 2.502088 0.000000 21 H 4.219412 4.191934 4.866367 4.282422 2.482558 22 H 4.466430 3.412496 4.419498 4.837159 4.079330 23 H 3.715678 2.320150 2.527365 4.078566 4.836935 21 22 23 21 H 0.000000 22 H 2.528094 0.000000 23 H 4.420311 2.701429 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.397741 0.770940 -0.524679 2 6 0 -2.397438 -0.770111 -0.526130 3 6 0 -1.270090 -1.353261 0.282618 4 6 0 -0.854019 -0.695414 1.453375 5 6 0 -0.853648 0.693969 1.453965 6 6 0 -1.269711 1.352984 0.283883 7 6 0 0.301028 0.706818 -1.037907 8 6 0 0.301192 -0.706884 -1.037905 9 6 0 1.468132 -1.140379 -0.221800 10 6 0 1.467918 1.140643 -0.221969 11 8 0 2.061736 0.000213 0.338649 12 8 0 1.938721 2.233563 -0.003601 13 8 0 1.939066 -2.233203 -0.003234 14 1 0 -3.346821 1.137581 -0.084506 15 1 0 -2.370461 1.162506 -1.557730 16 1 0 -3.346952 -1.137965 -0.087928 17 1 0 -2.368687 -1.159697 -1.559901 18 1 0 -1.119003 -2.433335 0.198914 19 1 0 -0.337661 -1.252236 2.237823 20 1 0 -0.336885 1.249852 2.238811 21 1 0 -1.118054 2.433032 0.200930 22 1 0 -0.073043 1.350641 -1.830730 23 1 0 -0.072356 -1.350787 -1.830912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2432772 0.8686853 0.6575598 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 469.2270417143 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000002 0.002133 -0.000007 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.465759449402E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015385157 0.012933065 0.011010460 2 6 -0.015362851 -0.012917613 0.011058686 3 6 0.004530196 -0.012169860 -0.003264512 4 6 -0.000785727 -0.000447767 -0.012748897 5 6 -0.000779816 0.000441780 -0.012737606 6 6 0.004532897 0.012161212 -0.003280463 7 6 0.008606515 0.000718210 0.004529231 8 6 0.008599631 -0.000722038 0.004519644 9 6 0.019110145 -0.015798101 -0.010327701 10 6 0.019105454 0.015809961 -0.010320998 11 8 -0.019521963 -0.000007115 0.008203680 12 8 -0.014382027 -0.016342242 0.010562070 13 8 -0.014384829 0.016338320 0.010564257 14 1 0.009257581 -0.002134897 0.005148881 15 1 -0.002560279 -0.001903601 -0.010161428 16 1 0.009259431 0.002146738 0.005140847 17 1 -0.002568297 0.001885630 -0.010160941 18 1 -0.001035102 0.005179256 -0.002092475 19 1 -0.000256049 0.003221129 0.006046197 20 1 -0.000259986 -0.003215414 0.006047132 21 1 -0.001036561 -0.005178913 -0.002091249 22 1 0.002660268 -0.001336472 -0.002817063 23 1 0.002656526 0.001338732 -0.002827751 ------------------------------------------------------------------- Cartesian Forces: Max 0.019521963 RMS 0.009041037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022301699 RMS 0.003958158 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 --- -0.02990 0.00581 0.00943 0.00996 0.01246 Eigenvalues --- 0.01302 0.01570 0.01735 0.01979 0.02167 Eigenvalues --- 0.02553 0.02717 0.02994 0.03313 0.03457 Eigenvalues --- 0.03494 0.03809 0.04417 0.04818 0.04984 Eigenvalues --- 0.05439 0.06004 0.06086 0.06689 0.06708 Eigenvalues --- 0.07279 0.08024 0.08125 0.09128 0.09157 Eigenvalues --- 0.09885 0.10469 0.11196 0.13849 0.15367 Eigenvalues --- 0.15615 0.17355 0.19067 0.23725 0.23935 Eigenvalues --- 0.24547 0.24998 0.26692 0.30440 0.30544 Eigenvalues --- 0.30986 0.31432 0.32527 0.32743 0.32764 Eigenvalues --- 0.32850 0.32999 0.33341 0.33373 0.33549 Eigenvalues --- 0.34160 0.34764 0.34795 0.40966 0.43681 Eigenvalues --- 0.44692 0.99314 0.995901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D81 D90 D73 1 0.54498 0.54490 -0.13701 0.13700 -0.12318 D75 D56 D35 R26 R27 1 0.12315 -0.12139 0.12139 0.11336 0.11316 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.07393 0.07393 -0.01927 -0.02990 2 R2 -0.04067 0.04067 0.00000 0.00581 3 R3 0.04625 -0.04625 0.00110 0.00943 4 R4 0.04350 -0.04350 0.00000 0.00996 5 R5 -0.04065 0.04065 -0.00004 0.01246 6 R6 0.04625 -0.04625 -0.00256 0.01302 7 R7 0.04352 -0.04352 0.00096 0.01570 8 R8 0.06909 -0.06909 0.00000 0.01735 9 R9 -0.54490 0.54490 0.00000 0.01979 10 R10 0.02885 -0.02885 0.00088 0.02167 11 R11 -0.06425 0.06425 0.00000 0.02553 12 R12 0.02237 -0.02237 -0.00001 0.02717 13 R13 0.06913 -0.06913 0.00000 0.02994 14 R14 0.02236 -0.02236 0.00000 0.03313 15 R15 -0.54498 0.54498 -0.00009 0.03457 16 R16 0.02884 -0.02884 0.00000 0.03494 17 R17 0.09402 -0.09402 -0.00021 0.03809 18 R18 0.04029 -0.04029 0.00000 0.04417 19 R19 0.02822 -0.02822 0.00000 0.04818 20 R20 0.04028 -0.04028 0.00139 0.04984 21 R21 0.02823 -0.02823 -0.00028 0.05439 22 R22 0.01187 -0.01187 0.00046 0.06004 23 R23 0.03573 -0.03573 0.00000 0.06086 24 R24 0.01184 -0.01184 0.00001 0.06689 25 R25 0.03573 -0.03573 -0.00106 0.06708 26 R26 -0.11336 0.11336 0.00000 0.07279 27 R27 -0.11316 0.11316 -0.00002 0.08024 28 A1 -0.00204 0.00204 0.00118 0.08125 29 A2 0.00207 -0.00207 0.00306 0.09128 30 A3 -0.02051 0.02051 -0.00003 0.09157 31 A4 0.02061 -0.02061 -0.00221 0.09885 32 A5 -0.01031 0.01031 0.00065 0.10469 33 A6 0.01257 -0.01257 0.00000 0.11196 34 A7 -0.00197 0.00197 0.00000 0.13849 35 A8 0.00208 -0.00208 0.00000 0.15367 36 A9 -0.02058 0.02058 0.00078 0.15615 37 A10 0.02055 -0.02055 -0.00001 0.17355 38 A11 -0.01030 0.01030 -0.00685 0.19067 39 A12 0.01260 -0.01260 -0.00408 0.23725 40 A13 -0.02202 0.02202 -0.00001 0.23935 41 A14 0.06455 -0.06455 -0.00990 0.24547 42 A15 -0.00915 0.00915 0.00000 0.24998 43 A16 0.00181 -0.00181 -0.00214 0.26692 44 A17 -0.00063 0.00063 0.00461 0.30440 45 A18 0.00404 -0.00404 0.00009 0.30544 46 A19 -0.02480 0.02480 0.00000 0.30986 47 A20 -0.00484 0.00484 0.00175 0.31432 48 A21 0.03749 -0.03749 0.00832 0.32527 49 A22 -0.02480 0.02480 0.00001 0.32743 50 A23 0.03749 -0.03749 0.00002 0.32764 51 A24 -0.00486 0.00486 -0.00226 0.32850 52 A25 -0.02205 0.02205 0.00063 0.32999 53 A26 0.06454 -0.06454 0.00255 0.33341 54 A27 -0.00913 0.00913 0.00001 0.33373 55 A28 0.00185 -0.00185 0.00000 0.33549 56 A29 -0.00064 0.00064 -0.00809 0.34160 57 A30 0.00400 -0.00400 0.00191 0.34764 58 A31 0.01514 -0.01514 0.00000 0.34795 59 A32 0.03664 -0.03664 -0.00211 0.40966 60 A33 0.06322 -0.06322 0.00257 0.43681 61 A34 -0.02341 0.02341 0.00000 0.44692 62 A35 -0.02356 0.02356 0.01519 0.99314 63 A36 -0.01387 0.01387 0.00002 0.99590 64 A37 0.01511 -0.01511 0.000001000.00000 65 A38 0.03663 -0.03663 0.000001000.00000 66 A39 0.06322 -0.06322 0.000001000.00000 67 A40 -0.02341 0.02341 0.000001000.00000 68 A41 -0.02353 0.02353 0.000001000.00000 69 A42 -0.01392 0.01392 0.000001000.00000 70 A43 0.03536 -0.03536 0.000001000.00000 71 A44 0.04410 -0.04410 0.000001000.00000 72 A45 -0.07989 0.07989 0.000001000.00000 73 A46 0.03537 -0.03537 0.000001000.00000 74 A47 0.04408 -0.04408 0.000001000.00000 75 A48 -0.07987 0.07987 0.000001000.00000 76 A49 -0.01799 0.01799 0.000001000.00000 77 A50 -0.06009 0.06009 0.000001000.00000 78 A51 -0.06021 0.06021 0.000001000.00000 79 A52 -0.05843 0.05843 0.000001000.00000 80 A53 -0.05838 0.05838 0.000001000.00000 81 D1 0.00002 -0.00002 0.000001000.00000 82 D2 0.02606 -0.02606 0.000001000.00000 83 D3 0.03069 -0.03069 0.000001000.00000 84 D4 -0.02604 0.02604 0.000001000.00000 85 D5 0.00000 0.00000 0.000001000.00000 86 D6 0.00463 -0.00463 0.000001000.00000 87 D7 -0.03068 0.03068 0.000001000.00000 88 D8 -0.00464 0.00464 0.000001000.00000 89 D9 0.00000 0.00000 0.000001000.00000 90 D10 -0.08372 0.08372 0.000001000.00000 91 D11 -0.04816 0.04816 0.000001000.00000 92 D12 -0.01124 0.01124 0.000001000.00000 93 D13 -0.06851 0.06851 0.000001000.00000 94 D14 -0.03294 0.03294 0.000001000.00000 95 D15 0.00397 -0.00397 0.000001000.00000 96 D16 -0.04752 0.04752 0.000001000.00000 97 D17 -0.01195 0.01195 0.000001000.00000 98 D18 0.02496 -0.02496 0.000001000.00000 99 D19 -0.04931 0.04931 0.000001000.00000 100 D20 -0.07429 0.07429 0.000001000.00000 101 D21 -0.04825 0.04825 0.000001000.00000 102 D22 0.08368 -0.08368 0.000001000.00000 103 D23 0.04814 -0.04814 0.000001000.00000 104 D24 0.01119 -0.01119 0.000001000.00000 105 D25 0.06845 -0.06845 0.000001000.00000 106 D26 0.03291 -0.03291 0.000001000.00000 107 D27 -0.00404 0.00404 0.000001000.00000 108 D28 0.04745 -0.04745 0.000001000.00000 109 D29 0.01191 -0.01191 0.000001000.00000 110 D30 -0.02503 0.02503 0.000001000.00000 111 D31 0.04936 -0.04936 0.000001000.00000 112 D32 0.07429 -0.07429 0.000001000.00000 113 D33 0.04830 -0.04830 0.000001000.00000 114 D34 -0.08004 0.08004 0.000001000.00000 115 D35 -0.12139 0.12139 0.000001000.00000 116 D36 -0.00897 0.00897 0.000001000.00000 117 D37 -0.05031 0.05031 0.000001000.00000 118 D38 -0.00326 0.00326 0.000001000.00000 119 D39 -0.04460 0.04460 0.000001000.00000 120 D40 -0.02766 0.02766 0.000001000.00000 121 D41 -0.03439 0.03439 0.000001000.00000 122 D42 -0.03283 0.03283 0.000001000.00000 123 D43 -0.02092 0.02092 0.000001000.00000 124 D44 -0.02764 0.02764 0.000001000.00000 125 D45 -0.02609 0.02609 0.000001000.00000 126 D46 -0.02185 0.02185 0.000001000.00000 127 D47 -0.02858 0.02858 0.000001000.00000 128 D48 -0.02703 0.02703 0.000001000.00000 129 D49 -0.00005 0.00005 0.000001000.00000 130 D50 -0.03550 0.03550 0.000001000.00000 131 D51 0.03546 -0.03546 0.000001000.00000 132 D52 0.00001 -0.00001 0.000001000.00000 133 D53 0.08010 -0.08010 0.000001000.00000 134 D54 0.00902 -0.00902 0.000001000.00000 135 D55 0.00333 -0.00333 0.000001000.00000 136 D56 0.12139 -0.12139 0.000001000.00000 137 D57 0.05031 -0.05031 0.000001000.00000 138 D58 0.04462 -0.04462 0.000001000.00000 139 D59 0.02774 -0.02774 0.000001000.00000 140 D60 0.03447 -0.03447 0.000001000.00000 141 D61 0.03291 -0.03291 0.000001000.00000 142 D62 0.02099 -0.02099 0.000001000.00000 143 D63 0.02772 -0.02772 0.000001000.00000 144 D64 0.02615 -0.02615 0.000001000.00000 145 D65 0.02192 -0.02192 0.000001000.00000 146 D66 0.02865 -0.02865 0.000001000.00000 147 D67 0.02708 -0.02708 0.000001000.00000 148 D68 0.00001 -0.00001 0.000001000.00000 149 D69 -0.03758 0.03758 0.000001000.00000 150 D70 0.08556 -0.08556 0.000001000.00000 151 D71 0.03763 -0.03763 0.000001000.00000 152 D72 0.00004 -0.00004 0.000001000.00000 153 D73 0.12318 -0.12318 0.000001000.00000 154 D74 -0.08556 0.08556 0.000001000.00000 155 D75 -0.12315 0.12315 0.000001000.00000 156 D76 -0.00001 0.00001 0.000001000.00000 157 D77 0.04420 -0.04420 0.000001000.00000 158 D78 -0.00203 0.00203 0.000001000.00000 159 D79 0.02024 -0.02024 0.000001000.00000 160 D80 -0.02599 0.02599 0.000001000.00000 161 D81 0.13701 -0.13701 0.000001000.00000 162 D82 0.09077 -0.09077 0.000001000.00000 163 D83 -0.03368 0.03368 0.000001000.00000 164 D84 0.02887 -0.02887 0.000001000.00000 165 D85 -0.11142 0.11142 0.000001000.00000 166 D86 -0.04423 0.04423 0.000001000.00000 167 D87 0.00204 -0.00204 0.000001000.00000 168 D88 -0.02031 0.02031 0.000001000.00000 169 D89 0.02596 -0.02596 0.000001000.00000 170 D90 -0.13700 0.13700 0.000001000.00000 171 D91 -0.09074 0.09074 0.000001000.00000 172 D92 0.03374 -0.03374 0.000001000.00000 173 D93 -0.02878 0.02878 0.000001000.00000 174 D94 0.11144 -0.11144 0.000001000.00000 175 D95 0.03438 -0.03438 0.000001000.00000 176 D96 -0.00452 0.00452 0.000001000.00000 177 D97 -0.03435 0.03435 0.000001000.00000 178 D98 0.00452 -0.00452 0.000001000.00000 179 D99 -0.01103 0.01103 0.000001000.00000 180 D100 0.01112 -0.01112 0.000001000.00000 RFO step: Lambda0=9.434627932D-03 Lambda=-2.35317785D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.02168214 RMS(Int)= 0.00032432 Iteration 2 RMS(Cart)= 0.00035005 RMS(Int)= 0.00016847 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00016847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91217 -0.00955 0.00000 0.00857 0.00851 2.92068 R2 2.84402 -0.00850 0.00000 0.00039 0.00035 2.84438 R3 2.09490 0.01065 0.00000 -0.00418 -0.00418 2.09072 R4 2.08835 0.00937 0.00000 -0.00422 -0.00420 2.08415 R5 2.84406 -0.00851 0.00000 0.00038 0.00034 2.84440 R6 2.09488 0.01065 0.00000 -0.00418 -0.00418 2.09070 R7 2.08837 0.00937 0.00000 -0.00423 -0.00420 2.08417 R8 2.65676 -0.00712 0.00000 -0.03570 -0.03567 2.62110 R9 4.06643 -0.00603 0.00000 0.19486 0.19475 4.26118 R10 2.06698 0.00541 0.00000 -0.00435 -0.00435 2.06263 R11 2.62555 -0.00101 0.00000 0.02797 0.02803 2.65359 R12 2.06321 0.00618 0.00000 -0.00124 -0.00124 2.06197 R13 2.65673 -0.00711 0.00000 -0.03570 -0.03567 2.62106 R14 2.06321 0.00617 0.00000 -0.00124 -0.00124 2.06197 R15 4.06703 -0.00605 0.00000 0.19485 0.19474 4.26177 R16 2.06697 0.00541 0.00000 -0.00435 -0.00435 2.06262 R17 2.67151 -0.00117 0.00000 -0.03794 -0.03770 2.63380 R18 2.81283 0.00656 0.00000 -0.00646 -0.00639 2.80645 R19 2.05538 0.00323 0.00000 -0.00626 -0.00622 2.04916 R20 2.81290 0.00656 0.00000 -0.00645 -0.00638 2.80651 R21 2.05538 0.00324 0.00000 -0.00626 -0.00622 2.04917 R22 2.65062 0.00554 0.00000 -0.00047 -0.00066 2.64996 R23 2.28634 0.02230 0.00000 -0.00426 -0.00426 2.28208 R24 2.65067 0.00553 0.00000 -0.00046 -0.00065 2.65002 R25 2.28635 0.02230 0.00000 -0.00426 -0.00426 2.28208 R26 4.38647 -0.00303 0.00000 0.00818 0.00826 4.39473 R27 4.38445 -0.00303 0.00000 0.00814 0.00822 4.39267 A1 1.96828 0.00144 0.00000 0.00583 0.00557 1.97385 A2 1.90845 -0.00102 0.00000 -0.00471 -0.00460 1.90385 A3 1.93204 -0.00101 0.00000 0.00097 0.00087 1.93291 A4 1.87597 -0.00013 0.00000 -0.00795 -0.00792 1.86805 A5 1.92483 -0.00012 0.00000 0.00434 0.00453 1.92936 A6 1.84951 0.00083 0.00000 0.00081 0.00082 1.85033 A7 1.96830 0.00144 0.00000 0.00581 0.00554 1.97384 A8 1.90847 -0.00102 0.00000 -0.00471 -0.00460 1.90386 A9 1.93202 -0.00102 0.00000 0.00099 0.00088 1.93290 A10 1.87612 -0.00013 0.00000 -0.00794 -0.00791 1.86820 A11 1.92473 -0.00013 0.00000 0.00433 0.00452 1.92926 A12 1.84946 0.00084 0.00000 0.00081 0.00083 1.85029 A13 2.08045 -0.00121 0.00000 0.01028 0.00971 2.09015 A14 1.67178 0.00216 0.00000 -0.02577 -0.02578 1.64600 A15 2.03192 0.00072 0.00000 0.00257 0.00228 2.03420 A16 1.72579 -0.00167 0.00000 -0.01116 -0.01093 1.71486 A17 2.07704 0.00050 0.00000 0.00668 0.00648 2.08352 A18 1.72014 -0.00046 0.00000 -0.00614 -0.00616 1.71398 A19 2.05822 -0.00019 0.00000 0.00956 0.00937 2.06759 A20 2.09398 0.00068 0.00000 0.00538 0.00545 2.09944 A21 2.10548 -0.00006 0.00000 -0.01248 -0.01243 2.09305 A22 2.05819 -0.00020 0.00000 0.00956 0.00936 2.06755 A23 2.10549 -0.00006 0.00000 -0.01249 -0.01243 2.09305 A24 2.09404 0.00068 0.00000 0.00538 0.00545 2.09950 A25 2.08022 -0.00121 0.00000 0.01029 0.00972 2.08994 A26 1.67192 0.00215 0.00000 -0.02577 -0.02577 1.64615 A27 2.03204 0.00072 0.00000 0.00256 0.00227 2.03431 A28 1.72584 -0.00167 0.00000 -0.01118 -0.01094 1.71490 A29 2.07710 0.00050 0.00000 0.00668 0.00648 2.08359 A30 1.72004 -0.00046 0.00000 -0.00613 -0.00615 1.71389 A31 1.87583 -0.00049 0.00000 -0.00511 -0.00508 1.87075 A32 1.71932 0.00073 0.00000 -0.01655 -0.01646 1.70287 A33 1.58975 0.00055 0.00000 -0.03072 -0.03058 1.55917 A34 1.86645 -0.00053 0.00000 0.00742 0.00725 1.87369 A35 2.20430 -0.00105 0.00000 0.01104 0.01048 2.21478 A36 2.09055 0.00126 0.00000 0.00954 0.00862 2.09917 A37 1.87580 -0.00049 0.00000 -0.00512 -0.00509 1.87071 A38 1.71986 0.00073 0.00000 -0.01653 -0.01644 1.70342 A39 1.58961 0.00056 0.00000 -0.03071 -0.03057 1.55904 A40 1.86640 -0.00053 0.00000 0.00742 0.00725 1.87365 A41 2.20429 -0.00105 0.00000 0.01103 0.01048 2.21477 A42 2.09044 0.00126 0.00000 0.00956 0.00863 2.09908 A43 1.89023 0.00367 0.00000 -0.00426 -0.00424 1.88599 A44 2.30130 0.00882 0.00000 -0.00396 -0.00398 2.29732 A45 2.09161 -0.01250 0.00000 0.00814 0.00812 2.09973 A46 1.89021 0.00368 0.00000 -0.00426 -0.00423 1.88597 A47 2.30134 0.00882 0.00000 -0.00395 -0.00397 2.29736 A48 2.09159 -0.01250 0.00000 0.00814 0.00811 2.09970 A49 1.89893 -0.00597 0.00000 -0.00064 -0.00097 1.89797 A50 1.73462 -0.00207 0.00000 0.02228 0.02234 1.75696 A51 1.73559 -0.00206 0.00000 0.02233 0.02238 1.75797 A52 1.77899 -0.00046 0.00000 0.02558 0.02559 1.80457 A53 1.77828 -0.00047 0.00000 0.02554 0.02554 1.80382 D1 0.00114 0.00000 0.00000 -0.00001 -0.00001 0.00113 D2 2.08741 0.00006 0.00000 -0.00950 -0.00957 2.07783 D3 -2.16459 -0.00013 0.00000 -0.01075 -0.01080 -2.17539 D4 -2.08493 -0.00006 0.00000 0.00948 0.00955 -2.07538 D5 0.00134 0.00000 0.00000 -0.00001 -0.00001 0.00133 D6 2.03253 -0.00019 0.00000 -0.00126 -0.00124 2.03129 D7 2.16700 0.00012 0.00000 0.01075 0.01080 2.17780 D8 -2.02991 0.00018 0.00000 0.00125 0.00123 -2.02868 D9 0.00127 0.00000 0.00000 0.00000 0.00000 0.00128 D10 -0.61643 0.00004 0.00000 0.04287 0.04295 -0.57348 D11 1.19105 -0.00091 0.00000 0.01681 0.01683 1.20788 D12 2.98092 -0.00013 0.00000 -0.00332 -0.00332 2.97760 D13 1.48833 -0.00044 0.00000 0.03521 0.03528 1.52360 D14 -2.98738 -0.00139 0.00000 0.00916 0.00916 -2.97822 D15 -1.19751 -0.00061 0.00000 -0.01097 -0.01100 -1.20850 D16 -2.78625 0.00041 0.00000 0.03401 0.03418 -2.75207 D17 -0.97878 -0.00054 0.00000 0.00796 0.00806 -0.97072 D18 0.81110 0.00024 0.00000 -0.01217 -0.01209 0.79901 D19 -1.59583 -0.00174 0.00000 0.01089 0.01110 -1.58473 D20 0.59470 -0.00072 0.00000 0.02228 0.02228 0.61698 D21 2.61993 -0.00047 0.00000 0.01553 0.01566 2.63559 D22 0.61474 -0.00004 0.00000 -0.04285 -0.04293 0.57180 D23 -1.19265 0.00091 0.00000 -0.01680 -0.01682 -1.20946 D24 -2.98252 0.00013 0.00000 0.00333 0.00334 -2.97919 D25 -1.49014 0.00044 0.00000 -0.03519 -0.03525 -1.52539 D26 2.98566 0.00139 0.00000 -0.00914 -0.00914 2.97652 D27 1.19578 0.00061 0.00000 0.01099 0.01102 1.20680 D28 2.78447 -0.00041 0.00000 -0.03400 -0.03417 2.75030 D29 0.97709 0.00054 0.00000 -0.00794 -0.00805 0.96903 D30 -0.81279 -0.00024 0.00000 0.01219 0.01210 -0.80069 D31 1.59755 0.00174 0.00000 -0.01091 -0.01112 1.58643 D32 -0.59290 0.00071 0.00000 -0.02228 -0.02227 -0.61518 D33 -2.61823 0.00047 0.00000 -0.01554 -0.01566 -2.63390 D34 -0.64666 0.00058 0.00000 0.04378 0.04392 -0.60274 D35 2.73402 -0.00139 0.00000 0.03420 0.03429 2.76831 D36 1.12979 0.00178 0.00000 0.00951 0.00948 1.13928 D37 -1.77271 -0.00019 0.00000 -0.00007 -0.00015 -1.77285 D38 2.96239 0.00036 0.00000 -0.00257 -0.00260 2.95979 D39 0.05989 -0.00160 0.00000 -0.01214 -0.01223 0.04766 D40 1.11487 -0.00229 0.00000 0.00538 0.00534 1.12021 D41 3.04978 -0.00271 0.00000 0.00548 0.00542 3.05520 D42 -1.13316 -0.00125 0.00000 0.00770 0.00765 -1.12551 D43 -0.99361 -0.00121 0.00000 0.00335 0.00333 -0.99028 D44 0.94130 -0.00163 0.00000 0.00346 0.00342 0.94471 D45 3.04154 -0.00017 0.00000 0.00568 0.00565 3.04719 D46 -3.11104 -0.00115 0.00000 0.00107 0.00109 -3.10995 D47 -1.17613 -0.00158 0.00000 0.00117 0.00118 -1.17495 D48 0.92411 -0.00012 0.00000 0.00339 0.00341 0.92752 D49 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D50 -2.90072 -0.00208 0.00000 -0.01221 -0.01212 -2.91284 D51 2.90115 0.00208 0.00000 0.01222 0.01214 2.91329 D52 0.00014 0.00000 0.00000 0.00002 0.00002 0.00015 D53 0.64681 -0.00058 0.00000 -0.04378 -0.04392 0.60289 D54 -1.12979 -0.00177 0.00000 -0.00951 -0.00949 -1.13927 D55 -2.96232 -0.00036 0.00000 0.00256 0.00260 -2.95973 D56 -2.73373 0.00138 0.00000 -0.03421 -0.03430 -2.76803 D57 1.77286 0.00019 0.00000 0.00005 0.00013 1.77299 D58 -0.05968 0.00160 0.00000 0.01213 0.01221 -0.04746 D59 -1.11587 0.00229 0.00000 -0.00539 -0.00535 -1.12122 D60 -3.05062 0.00272 0.00000 -0.00550 -0.00544 -3.05606 D61 1.13225 0.00125 0.00000 -0.00772 -0.00767 1.12458 D62 0.99243 0.00121 0.00000 -0.00336 -0.00334 0.98909 D63 -0.94232 0.00164 0.00000 -0.00347 -0.00343 -0.94575 D64 -3.04264 0.00017 0.00000 -0.00569 -0.00566 -3.04831 D65 3.10991 0.00116 0.00000 -0.00107 -0.00110 3.10881 D66 1.17516 0.00158 0.00000 -0.00118 -0.00118 1.17397 D67 -0.92516 0.00012 0.00000 -0.00340 -0.00342 -0.92858 D68 0.00069 0.00000 0.00000 -0.00002 -0.00001 0.00068 D69 -1.83171 -0.00041 0.00000 0.01756 0.01754 -1.81418 D70 1.83006 -0.00021 0.00000 -0.03991 -0.04009 1.78998 D71 1.83252 0.00041 0.00000 -0.01760 -0.01758 1.81494 D72 0.00012 0.00000 0.00000 -0.00003 -0.00003 0.00009 D73 -2.62129 0.00020 0.00000 -0.05749 -0.05765 -2.67894 D74 -1.82890 0.00021 0.00000 0.03989 0.04006 -1.78884 D75 2.62188 -0.00020 0.00000 0.05746 0.05761 2.67950 D76 0.00047 0.00000 0.00000 -0.00001 -0.00001 0.00046 D77 1.85263 0.00048 0.00000 0.01035 0.01039 1.86302 D78 -1.30034 -0.00039 0.00000 0.00284 0.00289 -1.29745 D79 -0.08966 0.00087 0.00000 0.02018 0.02026 -0.06941 D80 3.04055 0.00001 0.00000 0.01267 0.01275 3.05331 D81 -2.75185 0.00183 0.00000 -0.03341 -0.03351 -2.78536 D82 0.37837 0.00096 0.00000 -0.04092 -0.04101 0.33736 D83 -0.65771 0.00035 0.00000 0.00511 0.00507 -0.65264 D84 1.31005 -0.00017 0.00000 -0.02254 -0.02280 1.28725 D85 -2.41089 -0.00097 0.00000 0.04108 0.04123 -2.36966 D86 -1.85299 -0.00047 0.00000 -0.01030 -0.01034 -1.86333 D87 1.29998 0.00039 0.00000 -0.00280 -0.00285 1.29713 D88 0.08947 -0.00087 0.00000 -0.02014 -0.02021 0.06926 D89 -3.04075 -0.00001 0.00000 -0.01263 -0.01272 -3.05347 D90 2.75136 -0.00183 0.00000 0.03343 0.03353 2.78489 D91 -0.37886 -0.00096 0.00000 0.04093 0.04103 -0.33783 D92 0.65899 -0.00035 0.00000 -0.00514 -0.00510 0.65390 D93 -1.30861 0.00017 0.00000 0.02251 0.02277 -1.28584 D94 2.41270 0.00097 0.00000 -0.04108 -0.04123 2.37148 D95 -0.14749 0.00204 0.00000 0.03375 0.03376 -0.11373 D96 2.98433 0.00145 0.00000 0.02723 0.02719 3.01152 D97 0.14756 -0.00204 0.00000 -0.03377 -0.03377 0.11379 D98 -2.98426 -0.00145 0.00000 -0.02724 -0.02720 -3.01146 D99 0.31984 0.00011 0.00000 0.01716 0.01682 0.33665 D100 -0.32234 -0.00010 0.00000 -0.01719 -0.01684 -0.33918 Item Value Threshold Converged? Maximum Force 0.022302 0.000450 NO RMS Force 0.003958 0.000300 NO Maximum Displacement 0.084362 0.001800 NO RMS Displacement 0.021804 0.001200 NO Predicted change in Energy=-4.125400D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.392502 -0.773203 -0.573635 2 6 0 2.392170 0.772351 -0.575060 3 6 0 1.312478 1.363285 0.291349 4 6 0 0.917217 0.702823 1.445211 5 6 0 0.916846 -0.701395 1.445816 6 6 0 1.312099 -1.363008 0.292634 7 6 0 -0.368831 -0.696834 -1.055238 8 6 0 -0.368993 0.696915 -1.055226 9 6 0 -1.496233 1.139711 -0.195626 10 6 0 -1.496002 -1.139960 -0.195779 11 8 0 -2.085508 -0.000204 0.369877 12 8 0 -1.939761 -2.237513 0.042577 13 8 0 -1.940141 2.237167 0.042897 14 1 0 3.359785 -1.134329 -0.176166 15 1 0 2.320861 -1.164862 -1.602142 16 1 0 3.359814 1.134634 -0.179548 17 1 0 2.319045 1.162075 -1.604206 18 1 0 1.158126 2.440868 0.211646 19 1 0 0.416171 1.247604 2.246940 20 1 0 0.415390 -1.245221 2.247937 21 1 0 1.157188 -2.440562 0.213686 22 1 0 0.014036 -1.347825 -1.833362 23 1 0 0.013367 1.347997 -1.833529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545555 0.000000 3 C 2.545433 1.505191 0.000000 4 C 2.903593 2.502361 1.387025 0.000000 5 C 2.502179 2.903867 2.398379 1.404217 0.000000 6 C 1.505179 2.545428 2.726293 2.398337 1.387006 7 C 2.804056 3.164206 2.980635 3.140892 2.812163 8 C 3.165285 2.803617 2.254919 2.811860 3.140679 9 C 4.350217 3.924105 2.859369 2.950925 3.450646 10 C 3.923996 4.349560 3.793559 3.451423 2.951104 11 O 4.641154 4.641050 3.662182 3.266030 3.265493 12 O 4.614372 5.310968 4.858466 4.333045 3.533971 13 O 5.311707 4.614810 3.377118 3.533439 4.331940 14 H 1.106359 2.175046 3.263144 3.459787 2.964154 15 H 1.102885 2.193804 3.315670 3.839898 3.387640 16 H 2.175050 1.106351 2.113198 2.965228 3.461344 17 H 2.193803 1.102893 2.155641 3.387473 3.839442 18 H 3.531374 2.219396 1.091495 2.144882 3.384554 19 H 3.993143 3.477660 2.154318 1.091148 2.165888 20 H 3.477505 3.993441 3.381909 2.165889 1.091148 21 H 2.219450 3.531304 3.807807 3.384539 2.144904 22 H 2.752127 3.425492 3.681096 3.971138 3.462073 23 H 3.427405 2.752057 2.490589 3.461695 3.971195 6 7 8 9 10 6 C 0.000000 7 C 2.255231 0.000000 8 C 2.980953 1.393749 0.000000 9 C 3.793247 2.320100 1.485143 0.000000 10 C 2.858973 1.485107 2.320110 2.279670 0.000000 11 O 3.661548 2.337354 2.337374 1.402299 1.402329 12 O 3.376667 2.459006 3.504762 3.414542 1.207625 13 O 4.858054 3.504751 2.459015 1.207625 3.414559 14 H 2.113076 3.855742 4.246173 5.362141 4.855830 15 H 2.155699 2.784348 3.316722 4.675419 4.067790 16 H 3.264094 4.245456 3.855179 4.856076 5.362181 17 H 3.314813 3.313848 2.782678 4.067056 4.673073 18 H 3.807852 3.712380 2.641672 2.984042 4.475793 19 H 3.381907 3.911706 3.438611 3.104039 3.914556 20 H 2.154338 3.438996 3.911271 3.913209 3.104231 21 H 1.091491 2.641872 3.712564 4.475101 2.983060 22 H 2.490995 1.084368 2.221074 3.339301 2.237208 23 H 3.681959 2.221069 1.084372 2.237187 3.339214 11 12 13 14 15 11 O 0.000000 12 O 2.265815 0.000000 13 O 2.265806 4.474680 0.000000 14 H 5.588884 5.417570 6.285236 0.000000 15 H 4.966022 4.691330 5.695269 1.764569 0.000000 16 H 5.589388 6.285397 5.417986 2.268966 2.896702 17 H 4.964673 5.692673 4.691421 2.897569 2.326938 18 H 4.062639 5.613621 3.109538 4.216602 4.200365 19 H 3.367312 4.749281 3.374796 4.495544 4.925776 20 H 3.366255 3.375647 4.747395 3.815500 4.296555 21 H 4.061382 3.108312 5.612821 2.590302 2.505748 22 H 3.328428 2.850967 4.493476 3.739775 2.325592 23 H 3.328351 4.493369 2.850928 4.484118 3.419434 16 17 18 19 20 16 H 0.000000 17 H 1.764540 0.000000 18 H 2.589731 2.506065 0.000000 19 H 3.816496 4.296460 2.473216 0.000000 20 H 4.497336 4.925239 4.276142 2.492825 0.000000 21 H 4.217608 4.199242 4.881430 4.276190 2.473315 22 H 4.482403 3.415432 4.454795 4.852508 4.102270 23 H 3.738968 2.324502 2.586037 4.101532 4.852296 21 22 23 21 H 0.000000 22 H 2.586750 0.000000 23 H 4.455625 2.695823 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.398450 0.773171 -0.556458 2 6 0 -2.398113 -0.772383 -0.557867 3 6 0 -1.311159 -1.363295 0.299429 4 6 0 -0.906205 -0.702814 1.449914 5 6 0 -0.905844 0.701403 1.450499 6 6 0 -1.310798 1.362998 0.300677 7 6 0 0.358731 0.696826 -1.061291 8 6 0 0.358908 -0.696923 -1.061263 9 6 0 1.493351 -1.139696 -0.211179 10 6 0 1.493093 1.139975 -0.211358 11 8 0 2.087353 0.000232 0.349329 12 8 0 1.938831 2.237535 0.023240 13 8 0 1.939263 -2.237145 0.023612 14 1 0 -3.362357 1.134291 -0.150864 15 1 0 -2.335475 1.164818 -1.585537 16 1 0 -3.362389 -1.134672 -0.154218 17 1 0 -2.333651 -1.162119 -1.587587 18 1 0 -1.157472 -2.440877 0.218443 19 1 0 -0.398420 -1.247580 2.247403 20 1 0 -0.397658 1.245245 2.248363 21 1 0 -1.156570 2.440553 0.220414 22 1 0 -0.030681 1.347803 -1.836172 23 1 0 -0.029983 -1.348019 -1.836312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2324210 0.8514967 0.6486284 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 467.4745138271 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000005 0.007179 -0.000004 Ang= 0.82 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) = -0.469392690924E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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 -0.019709041 0.016068014 0.011137873 2 6 -0.019688988 -0.016052465 0.011194494 3 6 0.018497042 -0.010947813 0.009955851 4 6 0.000063165 0.008532018 -0.017392528 5 6 0.000063828 -0.008538681 -0.017368413 6 6 0.018489982 0.010944540 0.009934356 7 6 -0.002198920 0.013524036 -0.008629568 8 6 -0.002221690 -0.013531219 -0.008636479 9 6 0.020076687 -0.016579222 -0.008093002 10 6 0.020068261 0.016591617 -0.008079042 11 8 -0.021088103 -0.000010204 0.010771163 12 8 -0.016599647 -0.019754480 0.011720902 13 8 -0.016603555 0.019750913 0.011724164 14 1 0.010701390 -0.002770294 0.005542206 15 1 -0.003042043 -0.002158525 -0.011333794 16 1 0.010703685 0.002784013 0.005531328 17 1 -0.003051130 0.002137846 -0.011334726 18 1 -0.002114571 0.006007776 -0.003687373 19 1 -0.002072879 0.002991692 0.006110768 20 1 -0.002078160 -0.002984926 0.006110122 21 1 -0.002115108 -0.006008489 -0.003684366 22 1 0.006959945 -0.003915852 -0.000744481 23 1 0.006959849 0.003919707 -0.000749457 ------------------------------------------------------------------- Cartesian Forces: Max 0.021088103 RMS 0.011112116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026368032 RMS 0.004756806 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 --- -0.05291 0.00580 0.00998 0.01008 0.01236 Eigenvalues --- 0.01434 0.01687 0.01731 0.01967 0.02137 Eigenvalues --- 0.02501 0.02724 0.02949 0.03227 0.03463 Eigenvalues --- 0.03510 0.03774 0.04389 0.04806 0.04949 Eigenvalues --- 0.05565 0.05978 0.06093 0.06743 0.06887 Eigenvalues --- 0.07405 0.08036 0.08330 0.09262 0.09313 Eigenvalues --- 0.10100 0.10699 0.11364 0.13938 0.15417 Eigenvalues --- 0.15654 0.17360 0.19378 0.23797 0.24165 Eigenvalues --- 0.24984 0.24995 0.26828 0.30540 0.30572 Eigenvalues --- 0.31007 0.31526 0.32637 0.32738 0.32743 Eigenvalues --- 0.32854 0.33104 0.33369 0.33373 0.33692 Eigenvalues --- 0.34572 0.34788 0.34795 0.41076 0.43772 Eigenvalues --- 0.44719 0.99585 0.995901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R15 D73 D75 R17 1 0.54536 0.54527 -0.14104 0.14095 -0.12344 D90 D81 D35 D56 D53 1 0.11593 -0.11588 0.11460 -0.11460 -0.11373 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.13483 0.00345 0.01267 -0.05291 2 R2 -0.10426 -0.01560 0.00000 0.00580 3 R3 0.09034 0.00191 0.00000 0.00998 4 R4 0.08366 0.00245 -0.00041 0.01008 5 R5 -0.10427 -0.01561 0.00001 0.01236 6 R6 0.09033 0.00191 0.00337 0.01434 7 R7 0.08368 0.00246 0.00452 0.01687 8 R8 -0.04295 -0.11199 0.00000 0.01731 9 R9 -0.16856 0.54536 0.00000 0.01967 10 R10 0.04395 -0.00281 0.00129 0.02137 11 R11 0.00773 0.11280 0.00000 0.02501 12 R12 0.04863 0.00263 -0.00064 0.02724 13 R13 -0.04287 -0.11196 0.00000 0.02949 14 R14 0.04862 0.00263 0.00000 0.03227 15 R15 -0.16876 0.54527 0.00000 0.03463 16 R16 0.04394 -0.00281 -0.00166 0.03510 17 R17 0.00159 -0.12344 -0.00067 0.03774 18 R18 0.06177 0.01997 -0.00001 0.04389 19 R19 0.03022 -0.00463 -0.00001 0.04806 20 R20 0.06177 0.01996 0.00321 0.04949 21 R21 0.03026 -0.00464 -0.00187 0.05565 22 R22 0.02499 0.00281 0.00153 0.05978 23 R23 0.06367 -0.00040 0.00000 0.06093 24 R24 0.02496 0.00281 -0.00225 0.06743 25 R25 0.06367 -0.00041 0.00000 0.06887 26 R26 -0.25333 0.03529 -0.00001 0.07405 27 R27 -0.25323 0.03516 -0.00002 0.08036 28 A1 0.03067 0.01699 0.00148 0.08330 29 A2 -0.02300 -0.01163 -0.00002 0.09262 30 A3 -0.04480 -0.00013 0.00401 0.09313 31 A4 0.00451 -0.02165 -0.00598 0.10100 32 A5 0.00035 0.00878 0.00086 0.10699 33 A6 0.03401 0.00576 0.00001 0.11364 34 A7 0.03071 0.01693 0.00000 0.13938 35 A8 -0.02299 -0.01162 0.00000 0.15417 36 A9 -0.04487 -0.00010 0.00141 0.15654 37 A10 0.00442 -0.02164 0.00001 0.17360 38 A11 0.00036 0.00882 -0.01552 0.19378 39 A12 0.03410 0.00575 -0.00671 0.23797 40 A13 0.01197 0.02736 -0.00001 0.24165 41 A14 0.00153 -0.06715 0.02356 0.24984 42 A15 -0.00811 0.00115 0.00000 0.24995 43 A16 -0.06834 -0.02388 -0.00759 0.26828 44 A17 0.04004 0.01934 0.00066 0.30540 45 A18 -0.04016 -0.02655 0.01027 0.30572 46 A19 -0.00495 0.01604 0.00001 0.31007 47 A20 0.01830 0.01500 0.00487 0.31526 48 A21 0.01495 -0.03039 0.00007 0.32637 49 A22 -0.00496 0.01603 0.01672 0.32738 50 A23 0.01494 -0.03039 0.00109 0.32743 51 A24 0.01826 0.01501 0.00724 0.32854 52 A25 0.01196 0.02737 0.00292 0.33104 53 A26 0.00156 -0.06711 0.00709 0.33369 54 A27 -0.00811 0.00113 0.00020 0.33373 55 A28 -0.06830 -0.02391 0.00001 0.33692 56 A29 0.04007 0.01936 -0.02810 0.34572 57 A30 -0.04024 -0.02654 0.00988 0.34788 58 A31 0.00523 -0.01458 0.00004 0.34795 59 A32 -0.02023 -0.03404 -0.00070 0.41076 60 A33 -0.03781 -0.08010 0.00994 0.43772 61 A34 -0.01543 0.01726 0.00001 0.44719 62 A35 0.01855 0.03250 0.03716 0.99585 63 A36 0.02315 0.01157 0.00309 0.99590 64 A37 0.00510 -0.01461 0.000001000.00000 65 A38 -0.02015 -0.03401 0.000001000.00000 66 A39 -0.03778 -0.08011 0.000001000.00000 67 A40 -0.01543 0.01728 0.000001000.00000 68 A41 0.01859 0.03249 0.000001000.00000 69 A42 0.02313 0.01162 0.000001000.00000 70 A43 0.06031 -0.00736 0.000001000.00000 71 A44 0.08578 0.00063 0.000001000.00000 72 A45 -0.14851 0.00683 0.000001000.00000 73 A46 0.06033 -0.00736 0.000001000.00000 74 A47 0.08576 0.00063 0.000001000.00000 75 A48 -0.14851 0.00681 0.000001000.00000 76 A49 -0.05495 -0.01528 0.000001000.00000 77 A50 -0.01198 0.06744 0.000001000.00000 78 A51 -0.01197 0.06754 0.000001000.00000 79 A52 0.01277 0.05811 0.000001000.00000 80 A53 0.01258 0.05801 0.000001000.00000 81 D1 0.00009 0.00004 0.000001000.00000 82 D2 0.00943 -0.02437 0.000001000.00000 83 D3 0.01144 -0.02436 0.000001000.00000 84 D4 -0.00932 0.02442 0.000001000.00000 85 D5 0.00002 0.00001 0.000001000.00000 86 D6 0.00202 0.00003 0.000001000.00000 87 D7 -0.01125 0.02441 0.000001000.00000 88 D8 -0.00191 0.00001 0.000001000.00000 89 D9 0.00010 0.00002 0.000001000.00000 90 D10 0.06254 0.10745 0.000001000.00000 91 D11 -0.01397 0.04467 0.000001000.00000 92 D12 -0.06015 -0.02042 0.000001000.00000 93 D13 0.05544 0.08870 0.000001000.00000 94 D14 -0.02107 0.02591 0.000001000.00000 95 D15 -0.06725 -0.03917 0.000001000.00000 96 D16 0.09842 0.08798 0.000001000.00000 97 D17 0.02191 0.02519 0.000001000.00000 98 D18 -0.02427 -0.03989 0.000001000.00000 99 D19 -0.06084 0.02944 0.000001000.00000 100 D20 -0.05388 0.05797 0.000001000.00000 101 D21 -0.02956 0.04002 0.000001000.00000 102 D22 -0.06270 -0.10748 0.000001000.00000 103 D23 0.01389 -0.04468 0.000001000.00000 104 D24 0.05999 0.02041 0.000001000.00000 105 D25 -0.05558 -0.08870 0.000001000.00000 106 D26 0.02100 -0.02590 0.000001000.00000 107 D27 0.06710 0.03919 0.000001000.00000 108 D28 -0.09863 -0.08800 0.000001000.00000 109 D29 -0.02204 -0.02519 0.000001000.00000 110 D30 0.02406 0.03990 0.000001000.00000 111 D31 0.06102 -0.02941 0.000001000.00000 112 D32 0.05404 -0.05791 0.000001000.00000 113 D33 0.02978 -0.03998 0.000001000.00000 114 D34 0.07781 0.11373 0.000001000.00000 115 D35 -0.06241 0.11460 0.000001000.00000 116 D36 0.04119 0.02691 0.000001000.00000 117 D37 -0.09903 0.02779 0.000001000.00000 118 D38 -0.03687 -0.01361 0.000001000.00000 119 D39 -0.17708 -0.01274 0.000001000.00000 120 D40 -0.03467 0.01068 0.000001000.00000 121 D41 -0.05767 0.01252 0.000001000.00000 122 D42 -0.04118 0.01022 0.000001000.00000 123 D43 -0.03533 0.00119 0.000001000.00000 124 D44 -0.05833 0.00303 0.000001000.00000 125 D45 -0.04184 0.00072 0.000001000.00000 126 D46 -0.04910 -0.00598 0.000001000.00000 127 D47 -0.07211 -0.00414 0.000001000.00000 128 D48 -0.05562 -0.00644 0.000001000.00000 129 D49 -0.00010 0.00002 0.000001000.00000 130 D50 -0.14004 -0.00522 0.000001000.00000 131 D51 0.14005 0.00526 0.000001000.00000 132 D52 0.00011 0.00002 0.000001000.00000 133 D53 -0.07761 -0.11373 0.000001000.00000 134 D54 -0.04107 -0.02696 0.000001000.00000 135 D55 0.03706 0.01357 0.000001000.00000 136 D56 0.06240 -0.11460 0.000001000.00000 137 D57 0.09894 -0.02783 0.000001000.00000 138 D58 0.17707 0.01270 0.000001000.00000 139 D59 0.03474 -0.01076 0.000001000.00000 140 D60 0.05774 -0.01259 0.000001000.00000 141 D61 0.04121 -0.01029 0.000001000.00000 142 D62 0.03539 -0.00125 0.000001000.00000 143 D63 0.05840 -0.00309 0.000001000.00000 144 D64 0.04187 -0.00078 0.000001000.00000 145 D65 0.04919 0.00592 0.000001000.00000 146 D66 0.07219 0.00409 0.000001000.00000 147 D67 0.05566 0.00639 0.000001000.00000 148 D68 -0.00003 -0.00002 0.000001000.00000 149 D69 0.02663 0.03706 0.000001000.00000 150 D70 -0.03741 -0.10394 0.000001000.00000 151 D71 -0.02671 -0.03712 0.000001000.00000 152 D72 -0.00005 -0.00004 0.000001000.00000 153 D73 -0.06409 -0.14104 0.000001000.00000 154 D74 0.03732 0.10387 0.000001000.00000 155 D75 0.06398 0.14095 0.000001000.00000 156 D76 -0.00006 -0.00005 0.000001000.00000 157 D77 0.15254 -0.00390 0.000001000.00000 158 D78 -0.00499 0.00169 0.000001000.00000 159 D79 0.15869 0.02043 0.000001000.00000 160 D80 0.00116 0.02603 0.000001000.00000 161 D81 0.10023 -0.11588 0.000001000.00000 162 D82 -0.05730 -0.11028 0.000001000.00000 163 D83 -0.06028 0.01416 0.000001000.00000 164 D84 -0.07870 -0.05960 0.000001000.00000 165 D85 -0.01628 0.09992 0.000001000.00000 166 D86 -0.15234 0.00398 0.000001000.00000 167 D87 0.00523 -0.00168 0.000001000.00000 168 D88 -0.15861 -0.02037 0.000001000.00000 169 D89 -0.00104 -0.02603 0.000001000.00000 170 D90 -0.10013 0.11593 0.000001000.00000 171 D91 0.05744 0.11027 0.000001000.00000 172 D92 0.06033 -0.01419 0.000001000.00000 173 D93 0.07887 0.05961 0.000001000.00000 174 D94 0.01645 -0.09991 0.000001000.00000 175 D95 0.26483 0.03538 0.000001000.00000 176 D96 0.13108 0.04023 0.000001000.00000 177 D97 -0.26486 -0.03541 0.000001000.00000 178 D98 -0.13115 -0.04020 0.000001000.00000 179 D99 0.09337 0.05123 0.000001000.00000 180 D100 -0.09350 -0.05140 0.000001000.00000 RFO step: Lambda0=2.876298910D-03 Lambda=-1.14557648D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02686789 RMS(Int)= 0.00048568 Iteration 2 RMS(Cart)= 0.00051978 RMS(Int)= 0.00018919 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00018919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92068 -0.01104 0.00000 -0.05209 -0.05197 2.86870 R2 2.84438 -0.01013 0.00000 -0.03536 -0.03544 2.80894 R3 2.09072 0.01225 0.00000 0.03544 0.03544 2.12616 R4 2.08415 0.01088 0.00000 0.03249 0.03242 2.11657 R5 2.84440 -0.01013 0.00000 -0.03537 -0.03545 2.80895 R6 2.09070 0.01225 0.00000 0.03544 0.03544 2.12614 R7 2.08417 0.01088 0.00000 0.03249 0.03242 2.11658 R8 2.62110 -0.01153 0.00000 0.00028 0.00021 2.62130 R9 4.26118 0.00436 0.00000 -0.14944 -0.14935 4.11183 R10 2.06263 0.00650 0.00000 0.01957 0.01957 2.08219 R11 2.65359 0.00581 0.00000 -0.01004 -0.01019 2.64339 R12 2.06197 0.00694 0.00000 0.01837 0.01837 2.08034 R13 2.62106 -0.01152 0.00000 0.00032 0.00024 2.62130 R14 2.06197 0.00693 0.00000 0.01837 0.01837 2.08034 R15 4.26177 0.00435 0.00000 -0.14955 -0.14946 4.11231 R16 2.06262 0.00650 0.00000 0.01956 0.01956 2.08218 R17 2.63380 -0.00582 0.00000 0.02120 0.02121 2.65502 R18 2.80645 0.01152 0.00000 0.03003 0.03003 2.83647 R19 2.04916 0.00482 0.00000 0.01669 0.01672 2.06588 R20 2.80651 0.01151 0.00000 0.03003 0.03002 2.83653 R21 2.04917 0.00482 0.00000 0.01671 0.01674 2.06591 R22 2.64996 0.00666 0.00000 0.01166 0.01168 2.66164 R23 2.28208 0.02637 0.00000 0.02621 0.02621 2.30829 R24 2.65002 0.00665 0.00000 0.01163 0.01166 2.66167 R25 2.28208 0.02637 0.00000 0.02621 0.02621 2.30829 R26 4.39473 -0.00260 0.00000 -0.06004 -0.06002 4.33471 R27 4.39267 -0.00260 0.00000 -0.05983 -0.05981 4.33286 A1 1.97385 0.00211 0.00000 0.00786 0.00779 1.98163 A2 1.90385 -0.00114 0.00000 -0.00788 -0.00777 1.89608 A3 1.93291 -0.00134 0.00000 -0.01232 -0.01241 1.92050 A4 1.86805 -0.00064 0.00000 0.00345 0.00347 1.87152 A5 1.92936 -0.00004 0.00000 -0.00181 -0.00177 1.92759 A6 1.85033 0.00100 0.00000 0.01144 0.01141 1.86174 A7 1.97384 0.00211 0.00000 0.00789 0.00781 1.98165 A8 1.90386 -0.00114 0.00000 -0.00788 -0.00777 1.89609 A9 1.93290 -0.00134 0.00000 -0.01235 -0.01243 1.92046 A10 1.86820 -0.00065 0.00000 0.00340 0.00343 1.87163 A11 1.92926 -0.00004 0.00000 -0.00181 -0.00177 1.92749 A12 1.85029 0.00100 0.00000 0.01148 0.01145 1.86173 A13 2.09015 -0.00060 0.00000 -0.00459 -0.00444 2.08571 A14 1.64600 0.00106 0.00000 0.01694 0.01676 1.66276 A15 2.03420 0.00085 0.00000 -0.00358 -0.00356 2.03064 A16 1.71486 -0.00196 0.00000 -0.01399 -0.01396 1.70091 A17 2.08352 0.00054 0.00000 0.00789 0.00773 2.09125 A18 1.71398 -0.00098 0.00000 -0.00204 -0.00187 1.71211 A19 2.06759 -0.00060 0.00000 -0.00627 -0.00640 2.06118 A20 2.09944 0.00113 0.00000 0.00494 0.00460 2.10404 A21 2.09305 -0.00017 0.00000 0.01000 0.00966 2.10271 A22 2.06755 -0.00060 0.00000 -0.00627 -0.00640 2.06115 A23 2.09305 -0.00017 0.00000 0.01000 0.00966 2.10271 A24 2.09950 0.00113 0.00000 0.00493 0.00459 2.10408 A25 2.08994 -0.00060 0.00000 -0.00459 -0.00443 2.08551 A26 1.64615 0.00106 0.00000 0.01693 0.01676 1.66291 A27 2.03431 0.00085 0.00000 -0.00358 -0.00356 2.03075 A28 1.71490 -0.00196 0.00000 -0.01398 -0.01395 1.70095 A29 2.08359 0.00054 0.00000 0.00789 0.00773 2.09132 A30 1.71389 -0.00099 0.00000 -0.00206 -0.00189 1.71200 A31 1.87075 -0.00058 0.00000 0.00351 0.00352 1.87427 A32 1.70287 0.00046 0.00000 0.01016 0.01018 1.71305 A33 1.55917 -0.00083 0.00000 0.01040 0.01045 1.56962 A34 1.87369 -0.00020 0.00000 -0.00921 -0.00936 1.86434 A35 2.21478 -0.00058 0.00000 -0.00573 -0.00586 2.20893 A36 2.09917 0.00134 0.00000 0.00421 0.00415 2.10332 A37 1.87071 -0.00058 0.00000 0.00348 0.00349 1.87420 A38 1.70342 0.00046 0.00000 0.01015 0.01017 1.71359 A39 1.55904 -0.00083 0.00000 0.01043 0.01047 1.56951 A40 1.87365 -0.00020 0.00000 -0.00921 -0.00936 1.86429 A41 2.21477 -0.00058 0.00000 -0.00571 -0.00584 2.20893 A42 2.09908 0.00134 0.00000 0.00419 0.00413 2.10320 A43 1.88599 0.00383 0.00000 0.02275 0.02211 1.90810 A44 2.29732 0.00991 0.00000 0.03444 0.03452 2.33184 A45 2.09973 -0.01375 0.00000 -0.05769 -0.05755 2.04218 A46 1.88597 0.00383 0.00000 0.02275 0.02212 1.90809 A47 2.29736 0.00991 0.00000 0.03443 0.03452 2.33188 A48 2.09970 -0.01375 0.00000 -0.05769 -0.05755 2.04215 A49 1.89797 -0.00701 0.00000 -0.01890 -0.01959 1.87838 A50 1.75696 -0.00068 0.00000 -0.01814 -0.01823 1.73873 A51 1.75797 -0.00068 0.00000 -0.01821 -0.01830 1.73968 A52 1.80457 0.00010 0.00000 -0.01317 -0.01322 1.79135 A53 1.80382 0.00010 0.00000 -0.01316 -0.01321 1.79061 D1 0.00113 0.00000 0.00000 -0.00006 -0.00006 0.00107 D2 2.07783 -0.00025 0.00000 0.00385 0.00388 2.08171 D3 -2.17539 -0.00049 0.00000 0.00602 0.00613 -2.16926 D4 -2.07538 0.00025 0.00000 -0.00400 -0.00402 -2.07940 D5 0.00133 0.00000 0.00000 -0.00009 -0.00009 0.00124 D6 2.03129 -0.00024 0.00000 0.00208 0.00216 2.03345 D7 2.17780 0.00049 0.00000 -0.00613 -0.00624 2.17156 D8 -2.02868 0.00024 0.00000 -0.00222 -0.00230 -2.03098 D9 0.00128 0.00000 0.00000 -0.00005 -0.00005 0.00122 D10 -0.57348 0.00140 0.00000 -0.00687 -0.00699 -0.58047 D11 1.20788 -0.00038 0.00000 -0.01396 -0.01417 1.19371 D12 2.97760 -0.00079 0.00000 -0.00804 -0.00818 2.96943 D13 1.52360 0.00082 0.00000 -0.00963 -0.00961 1.51399 D14 -2.97822 -0.00096 0.00000 -0.01671 -0.01679 -2.99501 D15 -1.20850 -0.00137 0.00000 -0.01080 -0.01079 -1.21930 D16 -2.75207 0.00161 0.00000 0.00492 0.00495 -2.74712 D17 -0.97072 -0.00016 0.00000 -0.00217 -0.00222 -0.97294 D18 0.79901 -0.00057 0.00000 0.00375 0.00377 0.80278 D19 -1.58473 -0.00138 0.00000 -0.02266 -0.02258 -1.60731 D20 0.61698 0.00034 0.00000 -0.02291 -0.02291 0.59407 D21 2.63559 0.00011 0.00000 -0.01341 -0.01334 2.62225 D22 0.57180 -0.00139 0.00000 0.00696 0.00708 0.57888 D23 -1.20946 0.00038 0.00000 0.01405 0.01426 -1.19520 D24 -2.97919 0.00079 0.00000 0.00811 0.00825 -2.97094 D25 -1.52539 -0.00081 0.00000 0.00972 0.00970 -1.51569 D26 2.97652 0.00096 0.00000 0.01681 0.01689 2.99341 D27 1.20680 0.00137 0.00000 0.01087 0.01087 1.21767 D28 2.75030 -0.00161 0.00000 -0.00485 -0.00488 2.74542 D29 0.96903 0.00016 0.00000 0.00225 0.00230 0.97133 D30 -0.80069 0.00057 0.00000 -0.00369 -0.00372 -0.80441 D31 1.58643 0.00138 0.00000 0.02258 0.02250 1.60894 D32 -0.61518 -0.00034 0.00000 0.02281 0.02281 -0.59237 D33 -2.63390 -0.00011 0.00000 0.01335 0.01327 -2.62062 D34 -0.60274 0.00233 0.00000 -0.00272 -0.00277 -0.60551 D35 2.76831 0.00061 0.00000 -0.04639 -0.04634 2.72197 D36 1.13928 0.00225 0.00000 0.00763 0.00746 1.14674 D37 -1.77285 0.00053 0.00000 -0.03604 -0.03611 -1.80897 D38 2.95979 0.00003 0.00000 -0.00112 -0.00121 2.95858 D39 0.04766 -0.00169 0.00000 -0.04479 -0.04478 0.00288 D40 1.12021 -0.00253 0.00000 -0.01565 -0.01572 1.10448 D41 3.05520 -0.00272 0.00000 -0.02080 -0.02099 3.03421 D42 -1.12551 -0.00145 0.00000 -0.01436 -0.01441 -1.13992 D43 -0.99028 -0.00180 0.00000 -0.01212 -0.01219 -1.00247 D44 0.94471 -0.00199 0.00000 -0.01727 -0.01746 0.92726 D45 3.04719 -0.00072 0.00000 -0.01083 -0.01087 3.03632 D46 -3.10995 -0.00161 0.00000 -0.01621 -0.01624 -3.12619 D47 -1.17495 -0.00179 0.00000 -0.02136 -0.02151 -1.19646 D48 0.92752 -0.00053 0.00000 -0.01493 -0.01492 0.91260 D49 0.00029 0.00000 0.00000 -0.00004 -0.00004 0.00025 D50 -2.91284 -0.00189 0.00000 -0.04280 -0.04283 -2.95567 D51 2.91329 0.00189 0.00000 0.04279 0.04282 2.95611 D52 0.00015 0.00000 0.00000 0.00002 0.00002 0.00018 D53 0.60289 -0.00233 0.00000 0.00274 0.00279 0.60568 D54 -1.13927 -0.00225 0.00000 -0.00761 -0.00744 -1.14671 D55 -2.95973 -0.00003 0.00000 0.00116 0.00125 -2.95848 D56 -2.76803 -0.00062 0.00000 0.04635 0.04630 -2.72173 D57 1.77299 -0.00053 0.00000 0.03600 0.03607 1.80906 D58 -0.04746 0.00169 0.00000 0.04477 0.04476 -0.00270 D59 -1.12122 0.00253 0.00000 0.01573 0.01581 -1.10541 D60 -3.05606 0.00272 0.00000 0.02088 0.02107 -3.03499 D61 1.12458 0.00145 0.00000 0.01443 0.01447 1.13905 D62 0.98909 0.00180 0.00000 0.01221 0.01229 1.00137 D63 -0.94575 0.00199 0.00000 0.01736 0.01754 -0.92821 D64 -3.04831 0.00072 0.00000 0.01091 0.01095 -3.03736 D65 3.10881 0.00161 0.00000 0.01630 0.01633 3.12515 D66 1.17397 0.00179 0.00000 0.02145 0.02159 1.19556 D67 -0.92858 0.00053 0.00000 0.01500 0.01500 -0.91358 D68 0.00068 0.00000 0.00000 -0.00004 -0.00004 0.00063 D69 -1.81418 -0.00021 0.00000 -0.00915 -0.00908 -1.82326 D70 1.78998 -0.00188 0.00000 0.01409 0.01405 1.80403 D71 1.81494 0.00020 0.00000 0.00909 0.00902 1.82396 D72 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00007 D73 -2.67894 -0.00167 0.00000 0.02322 0.02312 -2.65583 D74 -1.78884 0.00188 0.00000 -0.01416 -0.01412 -1.80296 D75 2.67950 0.00167 0.00000 -0.02327 -0.02316 2.65633 D76 0.00046 0.00000 0.00000 -0.00003 -0.00003 0.00044 D77 1.86302 0.00050 0.00000 0.04242 0.04242 1.90544 D78 -1.29745 -0.00024 0.00000 0.00901 0.00868 -1.28877 D79 -0.06941 0.00099 0.00000 0.03712 0.03721 -0.03220 D80 3.05331 0.00025 0.00000 0.00371 0.00347 3.05678 D81 -2.78536 0.00003 0.00000 0.06134 0.06152 -2.72384 D82 0.33736 -0.00071 0.00000 0.02793 0.02778 0.36514 D83 -0.65264 0.00068 0.00000 -0.01401 -0.01424 -0.66688 D84 1.28725 -0.00089 0.00000 -0.00278 -0.00306 1.28419 D85 -2.36966 0.00054 0.00000 -0.03223 -0.03263 -2.40229 D86 -1.86333 -0.00049 0.00000 -0.04235 -0.04235 -1.90568 D87 1.29713 0.00025 0.00000 -0.00895 -0.00861 1.28852 D88 0.06926 -0.00099 0.00000 -0.03709 -0.03718 0.03208 D89 -3.05347 -0.00025 0.00000 -0.00369 -0.00345 -3.05691 D90 2.78489 -0.00003 0.00000 -0.06129 -0.06147 2.72342 D91 -0.33783 0.00071 0.00000 -0.02789 -0.02774 -0.36557 D92 0.65390 -0.00068 0.00000 0.01395 0.01418 0.66808 D93 -1.28584 0.00089 0.00000 0.00273 0.00301 -1.28283 D94 2.37148 -0.00053 0.00000 0.03217 0.03256 2.40404 D95 -0.11373 0.00219 0.00000 0.06222 0.06164 -0.05209 D96 3.01152 0.00182 0.00000 0.03435 0.03523 3.04675 D97 0.11379 -0.00219 0.00000 -0.06223 -0.06165 0.05214 D98 -3.01146 -0.00182 0.00000 -0.03435 -0.03523 -3.04670 D99 0.33665 0.00120 0.00000 0.00910 0.00872 0.34537 D100 -0.33918 -0.00120 0.00000 -0.00893 -0.00855 -0.34773 Item Value Threshold Converged? Maximum Force 0.026368 0.000450 NO RMS Force 0.004757 0.000300 NO Maximum Displacement 0.111708 0.001800 NO RMS Displacement 0.026903 0.001200 NO Predicted change in Energy=-4.706458D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.381143 -0.759432 -0.567392 2 6 0 2.380847 0.758620 -0.568728 3 6 0 1.299539 1.352816 0.260241 4 6 0 0.884594 0.700107 1.411733 5 6 0 0.884249 -0.698715 1.412322 6 6 0 1.299172 -1.352557 0.261465 7 6 0 -0.324309 -0.702461 -1.033628 8 6 0 -0.324464 0.702513 -1.033666 9 6 0 -1.472720 1.136655 -0.169887 10 6 0 -1.472492 -1.136866 -0.169939 11 8 0 -2.110647 -0.000170 0.363488 12 8 0 -1.958103 -2.224273 0.101690 13 8 0 -1.958487 2.223974 0.101816 14 1 0 3.359912 -1.118428 -0.144293 15 1 0 2.324786 -1.144115 -1.617790 16 1 0 3.359986 1.118755 -0.147481 17 1 0 2.323054 1.141394 -1.619752 18 1 0 1.149905 2.440080 0.162576 19 1 0 0.403817 1.258913 2.229353 20 1 0 0.403052 -1.256593 2.230326 21 1 0 1.148985 -2.439804 0.164535 22 1 0 0.050225 -1.353666 -1.827845 23 1 0 0.049584 1.353768 -1.828091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518052 0.000000 3 C 2.513252 1.486434 0.000000 4 C 2.878689 2.482826 1.387134 0.000000 5 C 2.482669 2.878922 2.389254 1.398823 0.000000 6 C 1.486426 2.513226 2.705373 2.389230 1.387134 7 C 2.745923 3.109463 2.921497 3.067317 2.728241 8 C 3.110467 2.745546 2.175885 2.727967 3.067130 9 C 4.313400 3.892553 2.813744 2.872112 3.380425 10 C 3.892419 4.312786 3.750696 3.381125 2.872238 11 O 4.649645 4.649549 3.670231 3.249719 3.249218 12 O 4.628443 5.307881 4.840757 4.283589 3.481960 13 O 5.308572 4.628900 3.376203 3.481545 4.282602 14 H 1.125113 2.159171 3.242812 3.443180 2.954339 15 H 1.120041 2.173493 3.288281 3.827965 3.384539 16 H 2.159177 1.125104 2.113401 2.955331 3.444627 17 H 2.173471 1.120048 2.150966 3.384347 3.827484 18 H 3.505094 2.208469 1.101850 2.158307 3.388875 19 H 3.975591 3.462398 2.165303 1.100869 2.175009 20 H 3.462260 3.975860 3.390271 2.175006 1.100867 21 H 2.208524 3.505007 3.796813 3.388872 2.158344 22 H 2.715701 3.388056 3.639496 3.925433 3.409287 23 H 3.389858 2.715692 2.433827 3.408954 3.925510 6 7 8 9 10 6 C 0.000000 7 C 2.176139 0.000000 8 C 2.921793 1.404974 0.000000 9 C 3.750417 2.333933 1.501028 0.000000 10 C 2.813317 1.500996 2.333947 2.273521 0.000000 11 O 3.669636 2.374058 2.374079 1.408478 1.408497 12 O 3.375687 2.504824 3.538910 3.406639 1.221497 13 O 4.840393 3.538897 2.504834 1.221497 3.406653 14 H 2.113316 3.812798 4.204930 5.332953 4.832507 15 H 2.151030 2.748456 3.281732 4.660406 4.063944 16 H 3.243697 4.204297 3.812316 4.832791 5.333026 17 H 3.287416 3.279005 2.746901 4.063254 4.658175 18 H 3.796861 3.671482 2.573694 2.947475 4.447704 19 H 3.390283 3.876107 3.389288 3.048392 3.875164 20 H 2.165330 3.389619 3.875697 3.873911 3.048487 21 H 1.101843 2.573820 3.671634 4.447048 2.946465 22 H 2.434151 1.093217 2.235841 3.357065 2.261487 23 H 3.640317 2.235854 1.093232 2.261457 3.356999 11 12 13 14 15 11 O 0.000000 12 O 2.244647 0.000000 13 O 2.244647 4.448247 0.000000 14 H 5.606725 5.437342 6.286302 0.000000 15 H 4.990705 4.739883 5.713799 1.800927 0.000000 16 H 5.607219 6.286493 5.437813 2.237185 2.890333 17 H 4.989400 5.711338 4.739976 2.891167 2.285510 18 H 4.077546 5.605320 3.116487 4.200152 4.170911 19 H 3.374800 4.715740 3.322384 4.474868 4.925969 20 H 3.373777 3.323033 4.713997 3.794856 4.302756 21 H 4.076346 3.115188 5.604564 2.594149 2.497599 22 H 3.362032 2.917953 4.534096 3.720714 2.293832 23 H 3.361958 4.534009 2.917902 4.461524 3.385290 16 17 18 19 20 16 H 0.000000 17 H 1.800923 0.000000 18 H 2.593549 2.497911 0.000000 19 H 3.795777 4.302661 2.494668 0.000000 20 H 4.476573 4.925429 4.301020 2.515506 0.000000 21 H 4.201098 4.169784 4.879885 4.301077 2.494775 22 H 4.459933 3.381475 4.423074 4.838539 4.074637 23 H 3.720005 2.292852 2.520622 4.073982 4.838354 21 22 23 21 H 0.000000 22 H 2.521219 0.000000 23 H 4.423847 2.707434 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.402456 0.759360 -0.503559 2 6 0 -2.402168 -0.758692 -0.504827 3 6 0 -1.295744 -1.352823 0.290359 4 6 0 -0.845425 -0.700048 1.428444 5 6 0 -0.845093 0.698775 1.428952 6 6 0 -1.295400 1.352549 0.291435 7 6 0 0.287296 0.702421 -1.053180 8 6 0 0.287481 -0.702553 -1.053152 9 6 0 1.461893 -1.136627 -0.225250 10 6 0 1.461612 1.136894 -0.225409 11 8 0 2.115974 0.000238 0.288098 12 8 0 1.955362 2.224325 0.031028 13 8 0 1.955849 -2.223922 0.031366 14 1 0 -3.367690 1.118356 -0.050432 15 1 0 -2.378597 1.143990 -1.555216 16 1 0 -3.367812 -1.118826 -0.053503 17 1 0 -2.376875 -1.141519 -1.557116 18 1 0 -1.149175 -2.440090 0.188171 19 1 0 -0.339598 -1.258801 2.230844 20 1 0 -0.338859 1.256705 2.231666 21 1 0 -1.148304 2.439795 0.189854 22 1 0 -0.111619 1.353577 -1.835476 23 1 0 -0.110925 -1.353856 -1.835604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2553168 0.8606264 0.6530531 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 468.7264554527 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.000012 -0.008928 -0.000004 Ang= 1.02 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) = -0.505862918371E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001139581 -0.001726098 -0.002138948 2 6 0.001140554 0.001723543 -0.002140251 3 6 0.003038655 0.005210014 0.000604022 4 6 -0.003774981 0.000472007 0.002931730 5 6 -0.003774945 -0.000470808 0.002928808 6 6 0.003029651 -0.005204753 0.000606889 7 6 -0.007729199 0.002128260 0.004771862 8 6 -0.007742999 -0.002131682 0.004759102 9 6 0.004275095 0.001803085 -0.006868299 10 6 0.004271071 -0.001795440 -0.006867737 11 8 0.002048015 -0.000001853 -0.002372929 12 8 0.000951183 0.003686372 0.001883055 13 8 0.000950438 -0.003688579 0.001881645 14 1 0.001068706 -0.001212329 -0.000096670 15 1 -0.000362886 -0.000792311 -0.001289757 16 1 0.001066789 0.001210572 -0.000096131 17 1 -0.000356130 0.000794118 -0.001291949 18 1 -0.000652577 0.000445432 -0.000955636 19 1 0.000141559 -0.000555431 0.000547966 20 1 0.000141404 0.000555017 0.000546446 21 1 -0.000651031 -0.000445516 -0.000954867 22 1 0.000892105 0.000127490 0.001806139 23 1 0.000889942 -0.000131109 0.001805509 ------------------------------------------------------------------- Cartesian Forces: Max 0.007742999 RMS 0.002737796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008340726 RMS 0.001417269 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 --- -0.05151 -0.00549 0.00577 0.00985 0.01222 Eigenvalues --- 0.01237 0.01520 0.01724 0.01959 0.02104 Eigenvalues --- 0.02511 0.02738 0.02937 0.03246 0.03476 Eigenvalues --- 0.03506 0.03822 0.04401 0.04827 0.04967 Eigenvalues --- 0.05511 0.06043 0.06064 0.06791 0.06844 Eigenvalues --- 0.07357 0.08062 0.08321 0.09262 0.09427 Eigenvalues --- 0.09881 0.10705 0.11306 0.13974 0.15597 Eigenvalues --- 0.15746 0.17343 0.20147 0.23958 0.24022 Eigenvalues --- 0.24113 0.24964 0.26786 0.30347 0.30483 Eigenvalues --- 0.31009 0.31739 0.32457 0.32687 0.32743 Eigenvalues --- 0.32845 0.33026 0.33336 0.33373 0.33599 Eigenvalues --- 0.34748 0.34795 0.37958 0.41277 0.44005 Eigenvalues --- 0.44724 0.99590 1.000561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R15 D73 D75 R17 1 0.53963 0.53949 -0.14053 0.14042 -0.12438 D53 D34 R11 D10 D22 1 -0.11989 0.11989 0.11579 0.11399 -0.11398 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.13583 0.00840 0.00198 -0.05151 2 R2 -0.09387 -0.01156 -0.00497 -0.00549 3 R3 0.09285 0.00475 0.00000 0.00577 4 R4 0.08496 0.00504 0.00000 0.00985 5 R5 -0.09388 -0.01158 0.00039 0.01222 6 R6 0.09285 0.00475 0.00001 0.01237 7 R7 0.08496 0.00505 -0.00035 0.01520 8 R8 -0.00546 -0.10595 0.00000 0.01724 9 R9 -0.37179 0.53963 0.00000 0.01959 10 R10 0.05083 -0.00135 0.00023 0.02104 11 R11 -0.02178 0.11579 0.00000 0.02511 12 R12 0.04839 0.00325 -0.00074 0.02738 13 R13 -0.00537 -0.10593 0.00000 0.02937 14 R14 0.04839 0.00325 0.00000 0.03246 15 R15 -0.37208 0.53949 0.00000 0.03476 16 R16 0.05082 -0.00135 0.00082 0.03506 17 R17 0.04837 -0.12438 0.00056 0.03822 18 R18 0.07453 0.01035 0.00000 0.04401 19 R19 0.04213 -0.00497 0.00000 0.04827 20 R20 0.07451 0.01033 0.00051 0.04967 21 R21 0.04218 -0.00499 -0.00060 0.05511 22 R22 0.03000 0.00105 0.00006 0.06043 23 R23 0.06787 -0.00161 0.00000 0.06064 24 R24 0.02995 0.00105 0.00054 0.06791 25 R25 0.06787 -0.00162 0.00000 0.06844 26 R26 -0.17906 0.02161 0.00000 0.07357 27 R27 -0.17857 0.02155 -0.00001 0.08062 28 A1 0.02196 0.01820 0.00002 0.08321 29 A2 -0.02034 -0.01137 0.00000 0.09262 30 A3 -0.03653 -0.00064 -0.00021 0.09427 31 A4 0.00898 -0.02171 -0.00196 0.09881 32 A5 -0.00405 0.00798 0.00071 0.10705 33 A6 0.03195 0.00592 0.00000 0.11306 34 A7 0.02203 0.01815 0.00000 0.13974 35 A8 -0.02032 -0.01137 0.00000 0.15597 36 A9 -0.03661 -0.00062 0.00117 0.15746 37 A10 0.00886 -0.02171 0.00000 0.17343 38 A11 -0.00404 0.00802 0.00329 0.20147 39 A12 0.03206 0.00592 0.00413 0.23958 40 A13 -0.00929 0.02989 0.00002 0.24022 41 A14 0.03798 -0.06874 0.00474 0.24113 42 A15 -0.00945 -0.00040 0.00000 0.24964 43 A16 -0.04100 -0.02948 0.00047 0.26786 44 A17 0.02334 0.02219 0.00293 0.30347 45 A18 -0.00727 -0.02843 0.00004 0.30483 46 A19 -0.01528 0.01660 0.00000 0.31009 47 A20 0.01209 0.01736 -0.00402 0.31739 48 A21 0.02455 -0.03171 0.00317 0.32457 49 A22 -0.01528 0.01659 0.00000 0.32687 50 A23 0.02454 -0.03170 -0.00001 0.32743 51 A24 0.01205 0.01736 -0.00125 0.32845 52 A25 -0.00928 0.02991 0.00048 0.33026 53 A26 0.03797 -0.06870 0.00099 0.33336 54 A27 -0.00946 -0.00043 0.00000 0.33373 55 A28 -0.04096 -0.02950 0.00000 0.33599 56 A29 0.02334 0.02220 0.00130 0.34748 57 A30 -0.00733 -0.02843 0.00000 0.34795 58 A31 0.00978 -0.01339 0.01306 0.37958 59 A32 0.02220 -0.03326 0.00485 0.41277 60 A33 0.01914 -0.08329 -0.00406 0.44005 61 A34 -0.02356 0.01781 0.00000 0.44724 62 A35 -0.01298 0.03567 0.00000 0.99590 63 A36 0.01292 0.01194 -0.00491 1.00056 64 A37 0.00968 -0.01344 0.000001000.00000 65 A38 0.02219 -0.03324 0.000001000.00000 66 A39 0.01920 -0.08329 0.000001000.00000 67 A40 -0.02356 0.01783 0.000001000.00000 68 A41 -0.01293 0.03566 0.000001000.00000 69 A42 0.01287 0.01198 0.000001000.00000 70 A43 0.05653 -0.00886 0.000001000.00000 71 A44 0.09083 0.00729 0.000001000.00000 72 A45 -0.15168 0.00173 0.000001000.00000 73 A46 0.05654 -0.00885 0.000001000.00000 74 A47 0.09080 0.00729 0.000001000.00000 75 A48 -0.15167 0.00173 0.000001000.00000 76 A49 -0.05399 -0.01485 0.000001000.00000 77 A50 -0.04347 0.06672 0.000001000.00000 78 A51 -0.04362 0.06680 0.000001000.00000 79 A52 -0.02792 0.06059 0.000001000.00000 80 A53 -0.02792 0.06050 0.000001000.00000 81 D1 -0.00011 0.00001 0.000001000.00000 82 D2 0.01095 -0.02372 0.000001000.00000 83 D3 0.01736 -0.02349 0.000001000.00000 84 D4 -0.01127 0.02371 0.000001000.00000 85 D5 -0.00021 -0.00002 0.000001000.00000 86 D6 0.00621 0.00021 0.000001000.00000 87 D7 -0.01759 0.02350 0.000001000.00000 88 D8 -0.00653 -0.00023 0.000001000.00000 89 D9 -0.00012 0.00000 0.000001000.00000 90 D10 -0.00882 0.11399 0.000001000.00000 91 D11 -0.03598 0.04485 0.000001000.00000 92 D12 -0.02621 -0.02353 0.000001000.00000 93 D13 -0.01472 0.09606 0.000001000.00000 94 D14 -0.04188 0.02693 0.000001000.00000 95 D15 -0.03211 -0.04146 0.000001000.00000 96 D16 0.02623 0.09504 0.000001000.00000 97 D17 -0.00093 0.02591 0.000001000.00000 98 D18 0.00884 -0.04248 0.000001000.00000 99 D19 -0.06025 0.02698 0.000001000.00000 100 D20 -0.06145 0.05577 0.000001000.00000 101 D21 -0.03491 0.03748 0.000001000.00000 102 D22 0.00899 -0.11398 0.000001000.00000 103 D23 0.03618 -0.04483 0.000001000.00000 104 D24 0.02634 0.02356 0.000001000.00000 105 D25 0.01491 -0.09604 0.000001000.00000 106 D26 0.04210 -0.02688 0.000001000.00000 107 D27 0.03226 0.04150 0.000001000.00000 108 D28 -0.02610 -0.09503 0.000001000.00000 109 D29 0.00109 -0.02588 0.000001000.00000 110 D30 -0.00875 0.04251 0.000001000.00000 111 D31 0.06010 -0.02699 0.000001000.00000 112 D32 0.06125 -0.05574 0.000001000.00000 113 D33 0.03479 -0.03747 0.000001000.00000 114 D34 0.00290 0.11989 0.000001000.00000 115 D35 -0.12845 0.10971 0.000001000.00000 116 D36 0.02069 0.02867 0.000001000.00000 117 D37 -0.11066 0.01849 0.000001000.00000 118 D38 -0.00701 -0.01726 0.000001000.00000 119 D39 -0.13837 -0.02744 0.000001000.00000 120 D40 -0.04125 0.01112 0.000001000.00000 121 D41 -0.05551 0.01387 0.000001000.00000 122 D42 -0.03740 0.00933 0.000001000.00000 123 D43 -0.03200 0.00015 0.000001000.00000 124 D44 -0.04626 0.00290 0.000001000.00000 125 D45 -0.02814 -0.00164 0.000001000.00000 126 D46 -0.04431 -0.00871 0.000001000.00000 127 D47 -0.05857 -0.00597 0.000001000.00000 128 D48 -0.04046 -0.01050 0.000001000.00000 129 D49 -0.00011 0.00001 0.000001000.00000 130 D50 -0.12980 -0.01558 0.000001000.00000 131 D51 0.12977 0.01562 0.000001000.00000 132 D52 0.00008 0.00003 0.000001000.00000 133 D53 -0.00282 -0.11989 0.000001000.00000 134 D54 -0.02062 -0.02872 0.000001000.00000 135 D55 0.00713 0.01722 0.000001000.00000 136 D56 0.12836 -0.10972 0.000001000.00000 137 D57 0.11055 -0.01855 0.000001000.00000 138 D58 0.13831 0.02739 0.000001000.00000 139 D59 0.04146 -0.01117 0.000001000.00000 140 D60 0.05570 -0.01391 0.000001000.00000 141 D61 0.03756 -0.00938 0.000001000.00000 142 D62 0.03222 -0.00019 0.000001000.00000 143 D63 0.04646 -0.00293 0.000001000.00000 144 D64 0.02832 0.00160 0.000001000.00000 145 D65 0.04454 0.00869 0.000001000.00000 146 D66 0.05878 0.00594 0.000001000.00000 147 D67 0.04064 0.01048 0.000001000.00000 148 D68 -0.00011 -0.00003 0.000001000.00000 149 D69 -0.01928 0.03529 0.000001000.00000 150 D70 0.02730 -0.10520 0.000001000.00000 151 D71 0.01913 -0.03537 0.000001000.00000 152 D72 -0.00005 -0.00004 0.000001000.00000 153 D73 0.04653 -0.14053 0.000001000.00000 154 D74 -0.02748 0.10510 0.000001000.00000 155 D75 -0.04666 0.14042 0.000001000.00000 156 D76 -0.00008 -0.00007 0.000001000.00000 157 D77 0.13331 0.00885 0.000001000.00000 158 D78 0.02123 0.01283 0.000001000.00000 159 D79 0.12070 0.03110 0.000001000.00000 160 D80 0.00862 0.03508 0.000001000.00000 161 D81 0.17171 -0.10691 0.000001000.00000 162 D82 0.05963 -0.10294 0.000001000.00000 163 D83 -0.04251 0.01001 0.000001000.00000 164 D84 -0.01855 -0.06309 0.000001000.00000 165 D85 -0.08104 0.09733 0.000001000.00000 166 D86 -0.13311 -0.00875 0.000001000.00000 167 D87 -0.02103 -0.01279 0.000001000.00000 168 D88 -0.12062 -0.03103 0.000001000.00000 169 D89 -0.00854 -0.03507 0.000001000.00000 170 D90 -0.17158 0.10699 0.000001000.00000 171 D91 -0.05949 0.10294 0.000001000.00000 172 D92 0.04237 -0.01007 0.000001000.00000 173 D93 0.01848 0.06308 0.000001000.00000 174 D94 0.08092 -0.09735 0.000001000.00000 175 D95 0.19732 0.05120 0.000001000.00000 176 D96 0.11328 0.05474 0.000001000.00000 177 D97 -0.19735 -0.05123 0.000001000.00000 178 D98 -0.11331 -0.05472 0.000001000.00000 179 D99 0.03186 0.05805 0.000001000.00000 180 D100 -0.03150 -0.05817 0.000001000.00000 RFO step: Lambda0=7.565933954D-05 Lambda=-8.70245711D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.818 Iteration 1 RMS(Cart)= 0.04180738 RMS(Int)= 0.00275097 Iteration 2 RMS(Cart)= 0.00333541 RMS(Int)= 0.00095556 Iteration 3 RMS(Cart)= 0.00001743 RMS(Int)= 0.00095543 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86870 0.00476 0.00000 0.03019 0.03047 2.89918 R2 2.80894 0.00366 0.00000 0.02905 0.02840 2.83734 R3 2.12616 0.00128 0.00000 0.01396 0.01396 2.14011 R4 2.11657 0.00096 0.00000 0.01329 0.01303 2.12960 R5 2.80895 0.00366 0.00000 0.02905 0.02841 2.83737 R6 2.12614 0.00128 0.00000 0.01395 0.01395 2.14009 R7 2.11658 0.00097 0.00000 0.01329 0.01303 2.12961 R8 2.62130 0.00520 0.00000 0.04459 0.04460 2.66590 R9 4.11183 0.00109 0.00000 -0.08194 -0.08170 4.03013 R10 2.08219 0.00061 0.00000 0.00776 0.00776 2.08995 R11 2.64339 0.00251 0.00000 0.00547 0.00548 2.64887 R12 2.08034 0.00006 0.00000 0.00162 0.00162 2.08196 R13 2.62130 0.00519 0.00000 0.04456 0.04456 2.66586 R14 2.08034 0.00006 0.00000 0.00162 0.00162 2.08196 R15 4.11231 0.00109 0.00000 -0.08223 -0.08200 4.03031 R16 2.08218 0.00061 0.00000 0.00775 0.00775 2.08994 R17 2.65502 -0.00026 0.00000 0.01100 0.01044 2.66545 R18 2.83647 -0.00834 0.00000 -0.05990 -0.05998 2.77649 R19 2.06588 -0.00062 0.00000 -0.00083 -0.00076 2.06512 R20 2.83653 -0.00834 0.00000 -0.05992 -0.06000 2.77654 R21 2.06591 -0.00062 0.00000 -0.00082 -0.00075 2.06515 R22 2.66164 -0.00241 0.00000 -0.01180 -0.01158 2.65006 R23 2.30829 -0.00324 0.00000 -0.00755 -0.00755 2.30075 R24 2.66167 -0.00241 0.00000 -0.01182 -0.01160 2.65007 R25 2.30829 -0.00324 0.00000 -0.00754 -0.00754 2.30075 R26 4.33471 -0.00018 0.00000 -0.14263 -0.14232 4.19239 R27 4.33286 -0.00018 0.00000 -0.14191 -0.14161 4.19125 A1 1.98163 -0.00027 0.00000 0.00362 0.00334 1.98497 A2 1.89608 0.00059 0.00000 0.01293 0.01272 1.90880 A3 1.92050 0.00015 0.00000 -0.01563 -0.01484 1.90566 A4 1.87152 0.00003 0.00000 0.00332 0.00346 1.87498 A5 1.92759 -0.00026 0.00000 -0.00109 -0.00173 1.92586 A6 1.86174 -0.00022 0.00000 -0.00262 -0.00258 1.85916 A7 1.98165 -0.00027 0.00000 0.00362 0.00333 1.98499 A8 1.89609 0.00059 0.00000 0.01293 0.01273 1.90883 A9 1.92046 0.00015 0.00000 -0.01566 -0.01487 1.90559 A10 1.87163 0.00003 0.00000 0.00327 0.00341 1.87504 A11 1.92749 -0.00026 0.00000 -0.00110 -0.00174 1.92575 A12 1.86173 -0.00022 0.00000 -0.00253 -0.00249 1.85924 A13 2.08571 0.00096 0.00000 0.01959 0.01883 2.10455 A14 1.66276 -0.00057 0.00000 -0.01912 -0.01928 1.64349 A15 2.03064 -0.00053 0.00000 -0.00829 -0.00940 2.02125 A16 1.70091 -0.00085 0.00000 -0.04216 -0.04156 1.65934 A17 2.09125 0.00006 0.00000 0.02067 0.01905 2.11030 A18 1.71211 0.00023 0.00000 -0.01629 -0.01591 1.69620 A19 2.06118 -0.00024 0.00000 0.00531 0.00490 2.06609 A20 2.10404 0.00089 0.00000 0.01672 0.01409 2.11813 A21 2.10271 -0.00062 0.00000 -0.00333 -0.00608 2.09663 A22 2.06115 -0.00024 0.00000 0.00531 0.00490 2.06605 A23 2.10271 -0.00062 0.00000 -0.00333 -0.00607 2.09664 A24 2.10408 0.00089 0.00000 0.01668 0.01406 2.11814 A25 2.08551 0.00096 0.00000 0.01968 0.01892 2.10443 A26 1.66291 -0.00057 0.00000 -0.01916 -0.01931 1.64359 A27 2.03075 -0.00053 0.00000 -0.00833 -0.00944 2.02131 A28 1.70095 -0.00085 0.00000 -0.04216 -0.04156 1.65939 A29 2.09132 0.00006 0.00000 0.02064 0.01903 2.11034 A30 1.71200 0.00022 0.00000 -0.01630 -0.01593 1.69607 A31 1.87427 0.00075 0.00000 0.01408 0.01425 1.88852 A32 1.71305 -0.00026 0.00000 0.00778 0.00793 1.72098 A33 1.56962 -0.00078 0.00000 -0.02222 -0.02222 1.54739 A34 1.86434 0.00055 0.00000 0.00464 0.00321 1.86755 A35 2.20893 0.00016 0.00000 0.01613 0.01607 2.22500 A36 2.10332 -0.00059 0.00000 -0.02052 -0.01918 2.08414 A37 1.87420 0.00075 0.00000 0.01398 0.01415 1.88835 A38 1.71359 -0.00026 0.00000 0.00771 0.00785 1.72144 A39 1.56951 -0.00077 0.00000 -0.02210 -0.02210 1.54741 A40 1.86429 0.00055 0.00000 0.00465 0.00322 1.86751 A41 2.20893 0.00016 0.00000 0.01617 0.01611 2.22504 A42 2.10320 -0.00059 0.00000 -0.02054 -0.01920 2.08400 A43 1.90810 -0.00112 0.00000 -0.00605 -0.01017 1.89793 A44 2.33184 0.00299 0.00000 0.03627 0.03826 2.37010 A45 2.04218 -0.00184 0.00000 -0.02944 -0.02746 2.01472 A46 1.90809 -0.00112 0.00000 -0.00604 -0.01016 1.89793 A47 2.33188 0.00299 0.00000 0.03625 0.03824 2.37012 A48 2.04215 -0.00184 0.00000 -0.02943 -0.02744 2.01471 A49 1.87838 0.00113 0.00000 0.01312 0.00738 1.88576 A50 1.73873 -0.00047 0.00000 -0.00252 -0.00288 1.73585 A51 1.73968 -0.00047 0.00000 -0.00273 -0.00308 1.73660 A52 1.79135 0.00149 0.00000 0.01883 0.01842 1.80977 A53 1.79061 0.00149 0.00000 0.01890 0.01849 1.80911 D1 0.00107 0.00000 0.00000 -0.00033 -0.00033 0.00074 D2 2.08171 0.00027 0.00000 0.01496 0.01505 2.09676 D3 -2.16926 0.00042 0.00000 0.01061 0.01096 -2.15830 D4 -2.07940 -0.00027 0.00000 -0.01568 -0.01577 -2.09517 D5 0.00124 0.00000 0.00000 -0.00039 -0.00039 0.00085 D6 2.03345 0.00015 0.00000 -0.00473 -0.00448 2.02897 D7 2.17156 -0.00042 0.00000 -0.01123 -0.01159 2.15997 D8 -2.03098 -0.00015 0.00000 0.00406 0.00379 -2.02719 D9 0.00122 0.00000 0.00000 -0.00029 -0.00030 0.00093 D10 -0.58047 0.00064 0.00000 0.04967 0.04987 -0.53060 D11 1.19371 -0.00048 0.00000 -0.00686 -0.00687 1.18684 D12 2.96943 -0.00063 0.00000 -0.03703 -0.03645 2.93298 D13 1.51399 0.00123 0.00000 0.07029 0.07032 1.58431 D14 -2.99501 0.00011 0.00000 0.01377 0.01358 -2.98143 D15 -1.21930 -0.00004 0.00000 -0.01641 -0.01600 -1.23529 D16 -2.74712 0.00085 0.00000 0.06847 0.06829 -2.67883 D17 -0.97294 -0.00028 0.00000 0.01195 0.01155 -0.96138 D18 0.80278 -0.00042 0.00000 -0.01823 -0.01803 0.78475 D19 -1.60731 0.00066 0.00000 -0.01769 -0.01755 -1.62486 D20 0.59407 0.00023 0.00000 -0.02519 -0.02515 0.56893 D21 2.62225 0.00001 0.00000 -0.02329 -0.02339 2.59886 D22 0.57888 -0.00064 0.00000 -0.04922 -0.04942 0.52946 D23 -1.19520 0.00048 0.00000 0.00731 0.00732 -1.18788 D24 -2.97094 0.00063 0.00000 0.03744 0.03686 -2.93409 D25 -1.51569 -0.00123 0.00000 -0.06982 -0.06984 -1.58554 D26 2.99341 -0.00010 0.00000 -0.01329 -0.01310 2.98031 D27 1.21767 0.00004 0.00000 0.01684 0.01643 1.23410 D28 2.74542 -0.00085 0.00000 -0.06808 -0.06789 2.67753 D29 0.97133 0.00028 0.00000 -0.01154 -0.01115 0.96018 D30 -0.80441 0.00042 0.00000 0.01859 0.01839 -0.78602 D31 1.60894 -0.00066 0.00000 0.01719 0.01705 1.62598 D32 -0.59237 -0.00023 0.00000 0.02472 0.02467 -0.56770 D33 -2.62062 -0.00001 0.00000 0.02284 0.02292 -2.59770 D34 -0.60551 0.00069 0.00000 0.05144 0.05170 -0.55381 D35 2.72197 0.00060 0.00000 -0.06092 -0.06074 2.66122 D36 1.14674 -0.00026 0.00000 0.00838 0.00784 1.15457 D37 -1.80897 -0.00034 0.00000 -0.10398 -0.10461 -1.91358 D38 2.95858 -0.00050 0.00000 -0.03146 -0.03236 2.92622 D39 0.00288 -0.00059 0.00000 -0.14383 -0.14480 -0.14192 D40 1.10448 0.00032 0.00000 0.00020 0.00070 1.10518 D41 3.03421 0.00102 0.00000 0.01201 0.01130 3.04551 D42 -1.13992 0.00027 0.00000 -0.01185 -0.01122 -1.15113 D43 -1.00247 -0.00039 0.00000 -0.00812 -0.00834 -1.01081 D44 0.92726 0.00031 0.00000 0.00369 0.00227 0.92952 D45 3.03632 -0.00044 0.00000 -0.02017 -0.02025 3.01606 D46 -3.12619 -0.00029 0.00000 -0.01520 -0.01520 -3.14139 D47 -1.19646 0.00040 0.00000 -0.00339 -0.00459 -1.20105 D48 0.91260 -0.00034 0.00000 -0.02725 -0.02711 0.88548 D49 0.00025 0.00000 0.00000 -0.00013 -0.00013 0.00013 D50 -2.95567 -0.00025 0.00000 -0.11443 -0.11317 -3.06884 D51 2.95611 0.00025 0.00000 0.11437 0.11310 3.06921 D52 0.00018 0.00000 0.00000 0.00007 0.00007 0.00024 D53 0.60568 -0.00069 0.00000 -0.05140 -0.05166 0.55402 D54 -1.14671 0.00026 0.00000 -0.00833 -0.00778 -1.15450 D55 -2.95848 0.00050 0.00000 0.03154 0.03243 -2.92604 D56 -2.72173 -0.00060 0.00000 0.06078 0.06060 -2.66113 D57 1.80906 0.00034 0.00000 0.10385 0.10447 1.91353 D58 -0.00270 0.00059 0.00000 0.14372 0.14469 0.14199 D59 -1.10541 -0.00032 0.00000 0.00014 -0.00036 -1.10576 D60 -3.03499 -0.00102 0.00000 -0.01171 -0.01100 -3.04599 D61 1.13905 -0.00027 0.00000 0.01213 0.01149 1.15054 D62 1.00137 0.00039 0.00000 0.00854 0.00875 1.01013 D63 -0.92821 -0.00031 0.00000 -0.00331 -0.00189 -0.93010 D64 -3.03736 0.00044 0.00000 0.02053 0.02060 -3.01676 D65 3.12515 0.00029 0.00000 0.01560 0.01559 3.14074 D66 1.19556 -0.00040 0.00000 0.00375 0.00495 1.20051 D67 -0.91358 0.00034 0.00000 0.02758 0.02744 -0.88614 D68 0.00063 0.00000 0.00000 -0.00021 -0.00022 0.00042 D69 -1.82326 -0.00023 0.00000 -0.01620 -0.01603 -1.83929 D70 1.80403 -0.00033 0.00000 -0.01011 -0.00993 1.79410 D71 1.82396 0.00023 0.00000 0.01589 0.01572 1.83968 D72 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D73 -2.65583 -0.00010 0.00000 0.00599 0.00601 -2.64982 D74 -1.80296 0.00033 0.00000 0.00977 0.00959 -1.79337 D75 2.65633 0.00010 0.00000 -0.00621 -0.00623 2.65011 D76 0.00044 0.00000 0.00000 -0.00012 -0.00012 0.00031 D77 1.90544 0.00078 0.00000 0.12444 0.12400 2.02944 D78 -1.28877 0.00152 0.00000 0.14258 0.14246 -1.14631 D79 -0.03220 -0.00008 0.00000 0.10505 0.10464 0.07244 D80 3.05678 0.00066 0.00000 0.12319 0.12310 -3.10331 D81 -2.72384 -0.00040 0.00000 0.09904 0.09906 -2.62478 D82 0.36514 0.00034 0.00000 0.11718 0.11752 0.48265 D83 -0.66688 -0.00073 0.00000 -0.04566 -0.04653 -0.71341 D84 1.28419 -0.00034 0.00000 -0.04063 -0.04150 1.24270 D85 -2.40229 0.00009 0.00000 -0.03948 -0.04120 -2.44348 D86 -1.90568 -0.00078 0.00000 -0.12415 -0.12371 -2.02938 D87 1.28852 -0.00152 0.00000 -0.14221 -0.14208 1.14643 D88 0.03208 0.00008 0.00000 -0.10490 -0.10448 -0.07240 D89 -3.05691 -0.00066 0.00000 -0.12295 -0.12286 3.10342 D90 2.72342 0.00040 0.00000 -0.09882 -0.09884 2.62457 D91 -0.36557 -0.00034 0.00000 -0.11688 -0.11722 -0.48279 D92 0.66808 0.00073 0.00000 0.04528 0.04614 0.71421 D93 -1.28283 0.00034 0.00000 0.04026 0.04113 -1.24170 D94 2.40404 -0.00009 0.00000 0.03907 0.04078 2.44482 D95 -0.05209 -0.00016 0.00000 0.16991 0.17015 0.11805 D96 3.04675 0.00060 0.00000 0.18669 0.18647 -3.04996 D97 0.05214 0.00016 0.00000 -0.16996 -0.17021 -0.11807 D98 -3.04670 -0.00060 0.00000 -0.18682 -0.18659 3.04989 D99 0.34537 0.00007 0.00000 0.04581 0.04562 0.39099 D100 -0.34773 -0.00007 0.00000 -0.04508 -0.04490 -0.39262 Item Value Threshold Converged? Maximum Force 0.008341 0.000450 NO RMS Force 0.001417 0.000300 NO Maximum Displacement 0.281673 0.001800 NO RMS Displacement 0.041951 0.001200 NO Predicted change in Energy=-5.537597D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.370879 -0.767433 -0.579884 2 6 0 2.370693 0.766745 -0.580960 3 6 0 1.287105 1.371470 0.264354 4 6 0 0.814136 0.701486 1.412218 5 6 0 0.813913 -0.700236 1.412761 6 6 0 1.286814 -1.371208 0.265473 7 6 0 -0.290548 -0.705295 -1.006179 8 6 0 -0.290681 0.705201 -1.006425 9 6 0 -1.431150 1.134827 -0.185734 10 6 0 -1.430889 -1.134888 -0.185335 11 8 0 -2.151241 -0.000038 0.214433 12 8 0 -1.887945 -2.201229 0.183906 13 8 0 -1.888479 2.201201 0.183064 14 1 0 3.361673 -1.142576 -0.179701 15 1 0 2.292669 -1.138547 -1.641081 16 1 0 3.361718 1.142712 -0.182154 17 1 0 2.291404 1.136280 -1.642637 18 1 0 1.122380 2.457032 0.131854 19 1 0 0.388328 1.254877 2.264422 20 1 0 0.387726 -1.252841 2.265281 21 1 0 1.121651 -2.456775 0.133636 22 1 0 0.090988 -1.370400 -1.784836 23 1 0 0.090482 1.370153 -1.785423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534179 0.000000 3 C 2.542088 1.501469 0.000000 4 C 2.923977 2.529800 1.410734 0.000000 5 C 2.529682 2.924127 2.415515 1.401721 0.000000 6 C 1.501456 2.542063 2.742677 2.415472 1.410712 7 C 2.696068 3.070817 2.901067 3.007990 2.659160 8 C 3.071561 2.695870 2.132651 2.659035 3.007963 9 C 4.269587 3.840012 2.765409 2.789721 3.311034 10 C 3.839808 4.269046 3.724451 3.311281 2.789618 11 O 4.655040 4.654943 3.702128 3.274185 3.273897 12 O 4.558149 5.246893 4.780334 4.151596 3.326124 13 O 5.247572 4.558721 3.283199 3.326273 4.151314 14 H 1.132498 2.188278 3.289597 3.524872 3.036887 15 H 1.126935 2.181761 3.307873 3.859329 3.421226 16 H 2.188288 1.132488 2.134413 3.037578 3.525836 17 H 2.181716 1.126943 2.168074 3.421039 3.858915 18 H 3.530226 2.218886 1.105955 2.194605 3.421142 19 H 4.013766 3.502034 2.195829 1.101728 2.174607 20 H 3.501925 4.013973 3.420468 2.174612 1.101725 21 H 2.218909 3.530132 3.834048 3.421104 2.194606 22 H 2.648279 3.348696 3.625979 3.877733 3.346098 23 H 3.350046 2.648432 2.373498 3.345998 3.877917 6 7 8 9 10 6 C 0.000000 7 C 2.132747 0.000000 8 C 2.901325 1.410496 0.000000 9 C 3.724395 2.315199 1.469279 0.000000 10 C 2.764956 1.469256 2.315209 2.269715 0.000000 11 O 3.701747 2.334407 2.334425 1.402349 1.402357 12 O 3.282481 2.491144 3.523561 3.387413 1.217506 13 O 4.780311 3.523549 2.491156 1.217504 3.387418 14 H 2.134360 3.770013 4.175816 5.306388 4.792571 15 H 2.168139 2.695147 3.236648 4.599249 3.998011 16 H 3.290196 4.175308 3.769728 4.792875 5.306275 17 H 3.307201 3.234649 2.694022 3.997496 4.597543 18 H 3.834098 3.645791 2.522168 2.893027 4.418335 19 H 3.420438 3.872980 3.385504 3.054206 3.875801 20 H 2.195815 3.385604 3.872755 3.875145 3.053980 21 H 1.105946 2.522136 3.645890 4.417963 2.892160 22 H 2.373556 1.092814 2.249381 3.339190 2.220356 23 H 3.626629 2.249419 1.092833 2.220303 3.339174 11 12 13 14 15 11 O 0.000000 12 O 2.217092 0.000000 13 O 2.217089 4.402430 0.000000 14 H 5.643842 5.367629 6.235106 0.000000 15 H 4.948481 4.683738 5.653620 1.810640 0.000000 16 H 5.644101 6.234974 5.368273 2.285290 2.911267 17 H 4.947426 5.651742 4.683873 2.911845 2.274827 18 H 4.093972 5.546545 3.022142 4.250727 4.176250 19 H 3.496667 4.631915 3.226675 4.534567 4.960640 20 H 3.495976 3.226491 4.631107 3.851553 4.347590 21 H 4.093154 3.020844 5.546176 2.615912 2.501725 22 H 3.301902 2.912455 4.532908 3.650444 2.218518 23 H 3.301843 4.532902 2.912365 4.426380 3.341262 16 17 18 19 20 16 H 0.000000 17 H 1.810697 0.000000 18 H 2.615468 2.501964 0.000000 19 H 3.852189 4.347513 2.555749 0.000000 20 H 4.535774 4.960213 4.342164 2.507719 0.000000 21 H 4.251344 4.175346 4.913807 4.342162 2.555781 22 H 4.425155 3.338487 4.403034 4.834975 4.062675 23 H 3.650094 2.217914 2.433531 4.062418 4.834941 21 22 23 21 H 0.000000 22 H 2.433724 0.000000 23 H 4.403575 2.740553 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393614 0.767054 -0.487533 2 6 0 -2.393287 -0.767125 -0.488232 3 6 0 -1.273709 -1.371512 0.309058 4 6 0 -0.751097 -0.701182 1.434982 5 6 0 -0.751022 0.700540 1.435163 6 6 0 -1.273705 1.371165 0.309476 7 6 0 0.246642 0.705103 -1.029746 8 6 0 0.246936 -0.705393 -1.029644 9 6 0 1.422243 -1.134681 -0.259484 10 6 0 1.421722 1.135034 -0.259642 11 8 0 2.159000 0.000366 0.108538 12 8 0 1.894351 2.201520 0.088998 13 8 0 1.895387 -2.200910 0.089237 14 1 0 -3.366014 1.142189 -0.044516 15 1 0 -2.361913 1.137905 -1.551228 16 1 0 -3.365886 -1.143100 -0.046391 17 1 0 -2.360439 -1.136922 -1.552267 18 1 0 -1.114801 -2.457090 0.169757 19 1 0 -0.288376 -1.254308 2.267896 20 1 0 -0.288044 1.253411 2.268100 21 1 0 -1.114597 2.456718 0.170273 22 1 0 -0.168649 1.369967 -1.791147 23 1 0 -0.167834 -1.370586 -1.791068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2640762 0.8840404 0.6663967 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 470.7329045168 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000065 -0.008383 -0.000046 Ang= 0.96 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) = -0.471149882532E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001133900 0.003702923 0.007076438 2 6 -0.001144893 -0.003698145 0.007079198 3 6 -0.007366915 -0.013629715 -0.002519716 4 6 0.013833890 -0.007118465 -0.006703945 5 6 0.013817671 0.007123150 -0.006702634 6 6 -0.007348645 0.013624048 -0.002548923 7 6 0.017909980 -0.008198033 -0.005367392 8 6 0.017900617 0.008205309 -0.005374490 9 6 -0.012409791 0.003001326 -0.000167034 10 6 -0.012420073 -0.003004849 -0.000168000 11 8 -0.008078298 0.000000720 0.012489481 12 8 -0.002356765 -0.010976700 0.002356833 13 8 -0.002358466 0.010977391 0.002354260 14 1 -0.004216372 0.002299853 -0.001472740 15 1 -0.000164098 0.000134690 0.003827361 16 1 -0.004217240 -0.002304049 -0.001467489 17 1 -0.000146155 -0.000123422 0.003829059 18 1 0.001805085 -0.002614038 0.003717801 19 1 -0.001856277 0.000226894 -0.003572177 20 1 -0.001851786 -0.000228789 -0.003567433 21 1 0.001807591 0.002609308 0.003718599 22 1 -0.000002809 0.002158726 -0.003411771 23 1 -0.000002355 -0.002168131 -0.003405288 ------------------------------------------------------------------- Cartesian Forces: Max 0.017909980 RMS 0.006630248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020675815 RMS 0.003935823 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05205 0.00129 0.00577 0.00969 0.01249 Eigenvalues --- 0.01476 0.01703 0.01810 0.01916 0.02116 Eigenvalues --- 0.02443 0.02725 0.02869 0.03258 0.03454 Eigenvalues --- 0.03479 0.03770 0.04427 0.04831 0.04944 Eigenvalues --- 0.05627 0.06048 0.06083 0.06844 0.06980 Eigenvalues --- 0.07430 0.08106 0.08441 0.09359 0.09440 Eigenvalues --- 0.09892 0.10988 0.11374 0.14168 0.15934 Eigenvalues --- 0.15957 0.17288 0.20121 0.23992 0.24038 Eigenvalues --- 0.24281 0.24985 0.26649 0.30288 0.30339 Eigenvalues --- 0.30981 0.31542 0.32568 0.32578 0.32743 Eigenvalues --- 0.32813 0.32981 0.33373 0.33378 0.33653 Eigenvalues --- 0.34787 0.34795 0.39367 0.42275 0.44637 Eigenvalues --- 0.44674 0.99590 1.004101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R15 D73 D75 R17 1 0.54310 0.54301 -0.14185 0.14178 -0.12796 R11 D82 D91 D35 D56 1 0.11924 -0.11912 0.11908 0.11782 -0.11782 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03628 0.01097 -0.00328 -0.05205 2 R2 -0.01399 -0.00955 0.00112 0.00129 3 R3 0.04990 0.00524 0.00000 0.00577 4 R4 0.04527 0.00498 0.00000 0.00969 5 R5 -0.01398 -0.00956 0.00000 0.01249 6 R6 0.04990 0.00524 -0.00104 0.01476 7 R7 0.04526 0.00499 0.00000 0.01703 8 R8 0.04532 -0.10394 0.00534 0.01810 9 R9 -0.31597 0.54310 0.00000 0.01916 10 R10 0.03036 -0.00090 -0.00332 0.02116 11 R11 -0.01679 0.11924 0.00000 0.02443 12 R12 0.02139 0.00379 -0.00273 0.02725 13 R13 0.04532 -0.10391 0.00000 0.02869 14 R14 0.02139 0.00379 0.00000 0.03258 15 R15 -0.31635 0.54301 -0.00001 0.03454 16 R16 0.03036 -0.00090 -0.00225 0.03479 17 R17 0.04855 -0.12796 -0.00242 0.03770 18 R18 -0.00894 0.00892 0.00000 0.04427 19 R19 0.02221 -0.00540 0.00001 0.04831 20 R20 -0.00896 0.00890 -0.00298 0.04944 21 R21 0.02224 -0.00541 0.00346 0.05627 22 R22 0.00655 -0.00111 -0.00148 0.06048 23 R23 0.02436 -0.00232 -0.00001 0.06083 24 R24 0.00651 -0.00111 0.00112 0.06844 25 R25 0.02437 -0.00233 0.00000 0.06980 26 R26 -0.15677 0.04104 -0.00001 0.07430 27 R27 -0.15590 0.04091 0.00002 0.08106 28 A1 0.00782 0.01716 -0.00429 0.08441 29 A2 0.00169 -0.01337 0.00003 0.09359 30 A3 -0.02516 0.00299 0.00457 0.09440 31 A4 0.00891 -0.02246 0.00290 0.09892 32 A5 -0.00534 0.00851 0.00166 0.10988 33 A6 0.01335 0.00591 -0.00001 0.11374 34 A7 0.00784 0.01712 0.00000 0.14168 35 A8 0.00171 -0.01337 -0.00001 0.15934 36 A9 -0.02523 0.00300 -0.00235 0.15957 37 A10 0.00882 -0.02246 0.00000 0.17288 38 A11 -0.00532 0.00854 -0.00146 0.20121 39 A12 0.01346 0.00591 -0.00319 0.23992 40 A13 -0.00036 0.02342 -0.00001 0.24038 41 A14 0.01749 -0.06448 0.00741 0.24281 42 A15 -0.01153 -0.00311 0.00000 0.24985 43 A16 -0.03497 -0.02539 -0.00007 0.26649 44 A17 0.01687 0.01750 -0.00565 0.30288 45 A18 0.00347 -0.02672 -0.00016 0.30339 46 A19 -0.00707 0.01532 0.00000 0.30981 47 A20 0.00831 0.01669 0.00793 0.31542 48 A21 0.00848 -0.03202 -0.00042 0.32568 49 A22 -0.00707 0.01531 -0.00792 0.32578 50 A23 0.00850 -0.03201 -0.00002 0.32743 51 A24 0.00828 0.01670 0.00102 0.32813 52 A25 -0.00028 0.02343 -0.00622 0.32981 53 A26 0.01744 -0.06444 -0.00012 0.33373 54 A27 -0.01158 -0.00312 -0.00533 0.33378 55 A28 -0.03496 -0.02540 0.00001 0.33653 56 A29 0.01686 0.01750 -0.00436 0.34787 57 A30 0.00345 -0.02672 -0.00002 0.34795 58 A31 0.01862 -0.01552 -0.02252 0.39367 59 A32 0.03647 -0.03497 -0.02625 0.42275 60 A33 0.01710 -0.07895 0.02848 0.44637 61 A34 -0.01328 0.01720 0.00046 0.44674 62 A35 -0.01077 0.03406 0.00001 0.99590 63 A36 -0.01040 0.01363 0.01780 1.00410 64 A37 0.01850 -0.01555 0.000001000.00000 65 A38 0.03636 -0.03493 0.000001000.00000 66 A39 0.01723 -0.07897 0.000001000.00000 67 A40 -0.01326 0.01721 0.000001000.00000 68 A41 -0.01072 0.03406 0.000001000.00000 69 A42 -0.01047 0.01367 0.000001000.00000 70 A43 0.01077 -0.00975 0.000001000.00000 71 A44 0.07138 0.00577 0.000001000.00000 72 A45 -0.08296 0.00391 0.000001000.00000 73 A46 0.01078 -0.00975 0.000001000.00000 74 A47 0.07135 0.00577 0.000001000.00000 75 A48 -0.08294 0.00390 0.000001000.00000 76 A49 -0.02422 -0.01899 0.000001000.00000 77 A50 -0.03399 0.06458 0.000001000.00000 78 A51 -0.03425 0.06467 0.000001000.00000 79 A52 -0.01465 0.05644 0.000001000.00000 80 A53 -0.01451 0.05634 0.000001000.00000 81 D1 -0.00037 0.00006 0.000001000.00000 82 D2 0.01729 -0.02681 0.000001000.00000 83 D3 0.02018 -0.02552 0.000001000.00000 84 D4 -0.01812 0.02692 0.000001000.00000 85 D5 -0.00046 0.00004 0.000001000.00000 86 D6 0.00243 0.00133 0.000001000.00000 87 D7 -0.02092 0.02564 0.000001000.00000 88 D8 -0.00326 -0.00123 0.000001000.00000 89 D9 -0.00037 0.00005 0.000001000.00000 90 D10 -0.00092 0.11066 0.000001000.00000 91 D11 -0.03136 0.04547 0.000001000.00000 92 D12 -0.02054 -0.01750 0.000001000.00000 93 D13 0.01244 0.08883 0.000001000.00000 94 D14 -0.01800 0.02364 0.000001000.00000 95 D15 -0.00719 -0.03934 0.000001000.00000 96 D16 0.03052 0.08771 0.000001000.00000 97 D17 0.00009 0.02252 0.000001000.00000 98 D18 0.01090 -0.04046 0.000001000.00000 99 D19 -0.03881 0.02982 0.000001000.00000 100 D20 -0.05036 0.05968 0.000001000.00000 101 D21 -0.03507 0.04078 0.000001000.00000 102 D22 0.00144 -0.11073 0.000001000.00000 103 D23 0.03187 -0.04552 0.000001000.00000 104 D24 0.02100 0.01746 0.000001000.00000 105 D25 -0.01189 -0.08888 0.000001000.00000 106 D26 0.01854 -0.02367 0.000001000.00000 107 D27 0.00767 0.03931 0.000001000.00000 108 D28 -0.03005 -0.08778 0.000001000.00000 109 D29 0.00038 -0.02257 0.000001000.00000 110 D30 -0.01049 0.04042 0.000001000.00000 111 D31 0.03825 -0.02975 0.000001000.00000 112 D32 0.04979 -0.05959 0.000001000.00000 113 D33 0.03455 -0.04070 0.000001000.00000 114 D34 0.00326 0.11638 0.000001000.00000 115 D35 -0.14918 0.11782 0.000001000.00000 116 D36 0.00244 0.02923 0.000001000.00000 117 D37 -0.15000 0.03068 0.000001000.00000 118 D38 -0.01186 -0.01468 0.000001000.00000 119 D39 -0.16430 -0.01323 0.000001000.00000 120 D40 -0.01991 0.01133 0.000001000.00000 121 D41 -0.01407 0.01125 0.000001000.00000 122 D42 -0.01974 0.01031 0.000001000.00000 123 D43 -0.01727 0.00067 0.000001000.00000 124 D44 -0.01143 0.00058 0.000001000.00000 125 D45 -0.01710 -0.00036 0.000001000.00000 126 D46 -0.02804 -0.00716 0.000001000.00000 127 D47 -0.02220 -0.00724 0.000001000.00000 128 D48 -0.02787 -0.00819 0.000001000.00000 129 D49 -0.00015 0.00003 0.000001000.00000 130 D50 -0.15043 -0.00064 0.000001000.00000 131 D51 0.15035 0.00069 0.000001000.00000 132 D52 0.00007 0.00002 0.000001000.00000 133 D53 -0.00323 -0.11639 0.000001000.00000 134 D54 -0.00238 -0.02929 0.000001000.00000 135 D55 0.01196 0.01463 0.000001000.00000 136 D56 0.14899 -0.11782 0.000001000.00000 137 D57 0.14984 -0.03072 0.000001000.00000 138 D58 0.16417 0.01320 0.000001000.00000 139 D59 0.02030 -0.01141 0.000001000.00000 140 D60 0.01441 -0.01132 0.000001000.00000 141 D61 0.02005 -0.01039 0.000001000.00000 142 D62 0.01773 -0.00075 0.000001000.00000 143 D63 0.01184 -0.00065 0.000001000.00000 144 D64 0.01748 0.00028 0.000001000.00000 145 D65 0.02849 0.00709 0.000001000.00000 146 D66 0.02260 0.00718 0.000001000.00000 147 D67 0.02824 0.00811 0.000001000.00000 148 D68 -0.00024 0.00001 0.000001000.00000 149 D69 -0.04320 0.03846 0.000001000.00000 150 D70 0.03364 -0.10336 0.000001000.00000 151 D71 0.04286 -0.03848 0.000001000.00000 152 D72 -0.00009 -0.00002 0.000001000.00000 153 D73 0.07674 -0.14185 0.000001000.00000 154 D74 -0.03401 0.10333 0.000001000.00000 155 D75 -0.07696 0.14178 0.000001000.00000 156 D76 -0.00013 -0.00005 0.000001000.00000 157 D77 0.16152 -0.00686 0.000001000.00000 158 D78 0.12712 -0.00978 0.000001000.00000 159 D79 0.13087 0.01872 0.000001000.00000 160 D80 0.09647 0.01580 0.000001000.00000 161 D81 0.20039 -0.11620 0.000001000.00000 162 D82 0.16599 -0.11912 0.000001000.00000 163 D83 -0.04616 0.01637 0.000001000.00000 164 D84 -0.01120 -0.05854 0.000001000.00000 165 D85 -0.09710 0.10045 0.000001000.00000 166 D86 -0.16121 0.00692 0.000001000.00000 167 D87 -0.12675 0.00976 0.000001000.00000 168 D88 -0.13072 -0.01867 0.000001000.00000 169 D89 -0.09626 -0.01583 0.000001000.00000 170 D90 -0.20016 0.11623 0.000001000.00000 171 D91 -0.16570 0.11908 0.000001000.00000 172 D92 0.04574 -0.01636 0.000001000.00000 173 D93 0.01080 0.05861 0.000001000.00000 174 D94 0.09662 -0.10038 0.000001000.00000 175 D95 0.21232 0.02838 0.000001000.00000 176 D96 0.18870 0.02630 0.000001000.00000 177 D97 -0.21237 -0.02840 0.000001000.00000 178 D98 -0.18880 -0.02625 0.000001000.00000 179 D99 0.01936 0.05342 0.000001000.00000 180 D100 -0.01851 -0.05361 0.000001000.00000 RFO step: Lambda0=2.057773022D-04 Lambda=-8.91746594D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01984926 RMS(Int)= 0.00063303 Iteration 2 RMS(Cart)= 0.00041830 RMS(Int)= 0.00037501 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00037501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89918 -0.01094 0.00000 -0.02943 -0.02961 2.86957 R2 2.83734 -0.01053 0.00000 -0.03018 -0.03028 2.80706 R3 2.14011 -0.00497 0.00000 -0.01494 -0.01494 2.12517 R4 2.12960 -0.00253 0.00000 -0.01022 -0.01022 2.11938 R5 2.83737 -0.01053 0.00000 -0.03019 -0.03030 2.80707 R6 2.14009 -0.00497 0.00000 -0.01494 -0.01494 2.12515 R7 2.12961 -0.00253 0.00000 -0.01024 -0.01024 2.11937 R8 2.66590 -0.01496 0.00000 -0.04614 -0.04613 2.61977 R9 4.03013 -0.00139 0.00000 0.05499 0.05499 4.08511 R10 2.08995 -0.00328 0.00000 -0.00963 -0.00963 2.08032 R11 2.64887 -0.01232 0.00000 -0.02226 -0.02224 2.62663 R12 2.08196 -0.00193 0.00000 -0.00526 -0.00526 2.07670 R13 2.66586 -0.01494 0.00000 -0.04608 -0.04608 2.61978 R14 2.08196 -0.00193 0.00000 -0.00526 -0.00526 2.07670 R15 4.03031 -0.00139 0.00000 0.05500 0.05500 4.08530 R16 2.08994 -0.00327 0.00000 -0.00961 -0.00961 2.08032 R17 2.66545 0.00469 0.00000 0.00365 0.00372 2.66918 R18 2.77649 0.02068 0.00000 0.05369 0.05366 2.83015 R19 2.06512 0.00008 0.00000 0.00095 0.00099 2.06611 R20 2.77654 0.02067 0.00000 0.05368 0.05365 2.83019 R21 2.06515 0.00008 0.00000 0.00095 0.00100 2.06615 R22 2.65006 0.01140 0.00000 0.02266 0.02273 2.67278 R23 2.30075 0.01121 0.00000 0.00943 0.00943 2.31018 R24 2.65007 0.01140 0.00000 0.02266 0.02273 2.67280 R25 2.30075 0.01121 0.00000 0.00943 0.00943 2.31018 R26 4.19239 -0.00015 0.00000 -0.00514 -0.00508 4.18731 R27 4.19125 -0.00014 0.00000 -0.00497 -0.00491 4.18634 A1 1.98497 -0.00001 0.00000 -0.00067 -0.00071 1.98426 A2 1.90880 -0.00101 0.00000 0.00014 0.00016 1.90896 A3 1.90566 0.00084 0.00000 0.00233 0.00228 1.90794 A4 1.87498 0.00025 0.00000 0.00058 0.00058 1.87556 A5 1.92586 -0.00005 0.00000 0.00008 0.00012 1.92598 A6 1.85916 -0.00006 0.00000 -0.00265 -0.00263 1.85653 A7 1.98499 -0.00001 0.00000 -0.00067 -0.00070 1.98428 A8 1.90883 -0.00101 0.00000 0.00013 0.00015 1.90898 A9 1.90559 0.00084 0.00000 0.00236 0.00231 1.90790 A10 1.87504 0.00025 0.00000 0.00058 0.00059 1.87563 A11 1.92575 -0.00005 0.00000 0.00006 0.00010 1.92585 A12 1.85924 -0.00006 0.00000 -0.00267 -0.00264 1.85660 A13 2.10455 -0.00250 0.00000 -0.00829 -0.00830 2.09624 A14 1.64349 0.00246 0.00000 0.00321 0.00311 1.64660 A15 2.02125 0.00094 0.00000 0.00931 0.00915 2.03039 A16 1.65934 0.00211 0.00000 0.02095 0.02100 1.68035 A17 2.11030 0.00054 0.00000 -0.00973 -0.00995 2.10035 A18 1.69620 -0.00150 0.00000 0.00195 0.00212 1.69832 A19 2.06609 0.00151 0.00000 0.00189 0.00183 2.06792 A20 2.11813 -0.00243 0.00000 -0.00901 -0.00939 2.10874 A21 2.09663 0.00085 0.00000 0.00430 0.00387 2.10050 A22 2.06605 0.00151 0.00000 0.00190 0.00184 2.06790 A23 2.09664 0.00085 0.00000 0.00429 0.00386 2.10050 A24 2.11814 -0.00243 0.00000 -0.00901 -0.00939 2.10876 A25 2.10443 -0.00251 0.00000 -0.00828 -0.00829 2.09613 A26 1.64359 0.00246 0.00000 0.00319 0.00309 1.64668 A27 2.02131 0.00094 0.00000 0.00930 0.00914 2.03045 A28 1.65939 0.00210 0.00000 0.02091 0.02097 1.68036 A29 2.11034 0.00054 0.00000 -0.00972 -0.00994 2.10041 A30 1.69607 -0.00150 0.00000 0.00199 0.00215 1.69823 A31 1.88852 -0.00304 0.00000 -0.01245 -0.01232 1.87620 A32 1.72098 0.00269 0.00000 0.01125 0.01134 1.73232 A33 1.54739 0.00117 0.00000 -0.00323 -0.00344 1.54395 A34 1.86755 -0.00013 0.00000 0.00109 0.00113 1.86868 A35 2.22500 -0.00034 0.00000 -0.00835 -0.00853 2.21646 A36 2.08414 0.00019 0.00000 0.01080 0.01083 2.09497 A37 1.88835 -0.00304 0.00000 -0.01242 -0.01229 1.87606 A38 1.72144 0.00269 0.00000 0.01118 0.01127 1.73271 A39 1.54741 0.00117 0.00000 -0.00319 -0.00340 1.54402 A40 1.86751 -0.00012 0.00000 0.00109 0.00113 1.86864 A41 2.22504 -0.00035 0.00000 -0.00837 -0.00855 2.21649 A42 2.08400 0.00019 0.00000 0.01082 0.01084 2.09484 A43 1.89793 0.00101 0.00000 0.00253 0.00091 1.89884 A44 2.37010 -0.00325 0.00000 -0.01463 -0.01626 2.35384 A45 2.01472 0.00228 0.00000 0.01502 0.01324 2.02796 A46 1.89793 0.00101 0.00000 0.00253 0.00090 1.89883 A47 2.37012 -0.00325 0.00000 -0.01463 -0.01626 2.35386 A48 2.01471 0.00228 0.00000 0.01502 0.01324 2.02795 A49 1.88576 -0.00151 0.00000 0.00266 0.00283 1.88858 A50 1.73585 0.00161 0.00000 0.01575 0.01574 1.75159 A51 1.73660 0.00161 0.00000 0.01567 0.01566 1.75226 A52 1.80977 -0.00225 0.00000 0.00579 0.00585 1.81562 A53 1.80911 -0.00225 0.00000 0.00588 0.00593 1.81504 D1 0.00074 0.00000 0.00000 -0.00015 -0.00015 0.00059 D2 2.09676 -0.00040 0.00000 0.00025 0.00024 2.09700 D3 -2.15830 -0.00057 0.00000 -0.00155 -0.00154 -2.15985 D4 -2.09517 0.00040 0.00000 -0.00055 -0.00054 -2.09571 D5 0.00085 0.00000 0.00000 -0.00015 -0.00015 0.00070 D6 2.02897 -0.00017 0.00000 -0.00195 -0.00193 2.02703 D7 2.15997 0.00057 0.00000 0.00125 0.00124 2.16121 D8 -2.02719 0.00016 0.00000 0.00165 0.00163 -2.02556 D9 0.00093 0.00000 0.00000 -0.00015 -0.00015 0.00078 D10 -0.53060 -0.00139 0.00000 -0.01252 -0.01250 -0.54311 D11 1.18684 0.00217 0.00000 0.01260 0.01252 1.19936 D12 2.93298 0.00188 0.00000 0.01793 0.01801 2.95099 D13 1.58431 -0.00249 0.00000 -0.01236 -0.01234 1.57197 D14 -2.98143 0.00107 0.00000 0.01276 0.01268 -2.96875 D15 -1.23529 0.00078 0.00000 0.01809 0.01818 -1.21712 D16 -2.67883 -0.00245 0.00000 -0.01515 -0.01507 -2.69391 D17 -0.96138 0.00111 0.00000 0.00998 0.00994 -0.95144 D18 0.78475 0.00083 0.00000 0.01530 0.01544 0.80019 D19 -1.62486 -0.00098 0.00000 0.00490 0.00495 -1.61991 D20 0.56893 -0.00044 0.00000 0.00575 0.00575 0.57467 D21 2.59886 -0.00020 0.00000 0.00499 0.00503 2.60389 D22 0.52946 0.00139 0.00000 0.01277 0.01275 0.54222 D23 -1.18788 -0.00217 0.00000 -0.01241 -0.01232 -1.20020 D24 -2.93409 -0.00188 0.00000 -0.01771 -0.01780 -2.95188 D25 -1.58554 0.00249 0.00000 0.01262 0.01259 -1.57294 D26 2.98031 -0.00107 0.00000 -0.01257 -0.01248 2.96783 D27 1.23410 -0.00078 0.00000 -0.01786 -0.01796 1.21614 D28 2.67753 0.00245 0.00000 0.01543 0.01535 2.69288 D29 0.96018 -0.00111 0.00000 -0.00975 -0.00972 0.95046 D30 -0.78602 -0.00082 0.00000 -0.01505 -0.01520 -0.80122 D31 1.62598 0.00098 0.00000 -0.00512 -0.00517 1.62081 D32 -0.56770 0.00044 0.00000 -0.00598 -0.00598 -0.57368 D33 -2.59770 0.00020 0.00000 -0.00521 -0.00525 -2.60295 D34 -0.55381 -0.00197 0.00000 -0.01419 -0.01420 -0.56801 D35 2.66122 -0.00090 0.00000 0.02971 0.02975 2.69097 D36 1.15457 0.00177 0.00000 0.00091 0.00065 1.15522 D37 -1.91358 0.00284 0.00000 0.04481 0.04459 -1.86898 D38 2.92622 0.00143 0.00000 0.01434 0.01406 2.94028 D39 -0.14192 0.00251 0.00000 0.05824 0.05800 -0.08393 D40 1.10518 -0.00024 0.00000 0.00256 0.00260 1.10778 D41 3.04551 -0.00015 0.00000 0.00474 0.00480 3.05031 D42 -1.15113 0.00039 0.00000 0.01584 0.01591 -1.13522 D43 -1.01081 0.00164 0.00000 0.00757 0.00744 -1.00337 D44 0.92952 0.00173 0.00000 0.00975 0.00964 0.93917 D45 3.01606 0.00227 0.00000 0.02085 0.02076 3.03682 D46 -3.14139 0.00094 0.00000 0.01289 0.01279 -3.12859 D47 -1.20105 0.00103 0.00000 0.01507 0.01500 -1.18606 D48 0.88548 0.00156 0.00000 0.02618 0.02611 0.91160 D49 0.00013 0.00000 0.00000 -0.00002 -0.00002 0.00010 D50 -3.06884 0.00120 0.00000 0.04387 0.04425 -3.02459 D51 3.06921 -0.00120 0.00000 -0.04394 -0.04433 3.02488 D52 0.00024 0.00000 0.00000 -0.00006 -0.00006 0.00019 D53 0.55402 0.00197 0.00000 0.01414 0.01414 0.56816 D54 -1.15450 -0.00177 0.00000 -0.00092 -0.00065 -1.15515 D55 -2.92604 -0.00143 0.00000 -0.01436 -0.01408 -2.94012 D56 -2.66113 0.00090 0.00000 -0.02973 -0.02977 -2.69090 D57 1.91353 -0.00284 0.00000 -0.04478 -0.04456 1.86897 D58 0.14199 -0.00251 0.00000 -0.05823 -0.05799 0.08400 D59 -1.10576 0.00024 0.00000 -0.00243 -0.00247 -1.10824 D60 -3.04599 0.00015 0.00000 -0.00464 -0.00470 -3.05070 D61 1.15054 -0.00038 0.00000 -0.01573 -0.01580 1.13474 D62 1.01013 -0.00165 0.00000 -0.00744 -0.00732 1.00281 D63 -0.93010 -0.00173 0.00000 -0.00965 -0.00955 -0.93965 D64 -3.01676 -0.00227 0.00000 -0.02074 -0.02065 -3.03740 D65 3.14074 -0.00094 0.00000 -0.01276 -0.01267 3.12808 D66 1.20051 -0.00103 0.00000 -0.01497 -0.01489 1.18562 D67 -0.88614 -0.00156 0.00000 -0.02606 -0.02600 -0.91214 D68 0.00042 0.00000 0.00000 -0.00010 -0.00010 0.00032 D69 -1.83929 -0.00174 0.00000 -0.00811 -0.00826 -1.84755 D70 1.79410 -0.00121 0.00000 -0.01940 -0.01932 1.77479 D71 1.83968 0.00174 0.00000 0.00799 0.00814 1.84782 D72 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D73 -2.64982 0.00054 0.00000 -0.01131 -0.01108 -2.66090 D74 -1.79337 0.00120 0.00000 0.01928 0.01920 -1.77417 D75 2.65011 -0.00054 0.00000 0.01127 0.01104 2.66115 D76 0.00031 0.00000 0.00000 -0.00002 -0.00002 0.00030 D77 2.02944 -0.00344 0.00000 -0.05289 -0.05297 1.97647 D78 -1.14631 -0.00150 0.00000 0.06415 0.06381 -1.08250 D79 0.07244 -0.00116 0.00000 -0.04410 -0.04438 0.02806 D80 -3.10331 0.00078 0.00000 0.07293 0.07240 -3.03092 D81 -2.62478 -0.00050 0.00000 -0.04820 -0.04830 -2.67309 D82 0.48265 0.00143 0.00000 0.06884 0.06847 0.55112 D83 -0.71341 0.00315 0.00000 0.01926 0.01920 -0.69422 D84 1.24270 0.00008 0.00000 -0.00185 -0.00173 1.24096 D85 -2.44348 -0.00062 0.00000 0.00744 0.00733 -2.43616 D86 -2.02938 0.00343 0.00000 0.05293 0.05300 -1.97638 D87 1.14643 0.00150 0.00000 -0.06410 -0.06375 1.08268 D88 -0.07240 0.00116 0.00000 0.04415 0.04443 -0.02798 D89 3.10342 -0.00078 0.00000 -0.07287 -0.07233 3.03108 D90 2.62457 0.00050 0.00000 0.04822 0.04833 2.67290 D91 -0.48279 -0.00143 0.00000 -0.06880 -0.06843 -0.55122 D92 0.71421 -0.00315 0.00000 -0.01944 -0.01938 0.69484 D93 -1.24170 -0.00008 0.00000 0.00160 0.00148 -1.24022 D94 2.44482 0.00062 0.00000 -0.00768 -0.00756 2.43726 D95 0.11805 -0.00201 0.00000 -0.07198 -0.07238 0.04568 D96 -3.04996 -0.00063 0.00000 0.01776 0.01921 -3.03075 D97 -0.11807 0.00201 0.00000 0.07196 0.07236 -0.04571 D98 3.04989 0.00063 0.00000 -0.01779 -0.01924 3.03066 D99 0.39099 -0.00107 0.00000 -0.00803 -0.00821 0.38278 D100 -0.39262 0.00107 0.00000 0.00838 0.00856 -0.38407 Item Value Threshold Converged? Maximum Force 0.020676 0.000450 NO RMS Force 0.003936 0.000300 NO Maximum Displacement 0.085107 0.001800 NO RMS Displacement 0.019759 0.001200 NO Predicted change in Energy=-4.803036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.369456 -0.759570 -0.567001 2 6 0 2.369306 0.758942 -0.567954 3 6 0 1.296913 1.356217 0.268562 4 6 0 0.850352 0.695581 1.402595 5 6 0 0.850168 -0.694369 1.403132 6 6 0 1.296682 -1.355976 0.269637 7 6 0 -0.304552 -0.706327 -1.029440 8 6 0 -0.304647 0.706140 -1.029732 9 6 0 -1.476147 1.145739 -0.206713 10 6 0 -1.475926 -1.145790 -0.206202 11 8 0 -2.175425 0.000012 0.239135 12 8 0 -1.888581 -2.222077 0.201010 13 8 0 -1.889061 2.222141 0.199926 14 1 0 3.353456 -1.132318 -0.170128 15 1 0 2.293056 -1.131235 -1.622391 16 1 0 3.353496 1.132392 -0.172245 17 1 0 2.292014 1.129225 -1.623761 18 1 0 1.136727 2.439612 0.156805 19 1 0 0.402473 1.251234 2.238258 20 1 0 0.401986 -1.249255 2.239142 21 1 0 1.136129 -2.439385 0.158560 22 1 0 0.097083 -1.364357 -1.804732 23 1 0 0.096669 1.363939 -1.805413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518512 0.000000 3 C 2.514969 1.485437 0.000000 4 C 2.881745 2.488835 1.386322 0.000000 5 C 2.488757 2.881852 2.385736 1.389950 0.000000 6 C 1.485432 2.514947 2.712193 2.385726 1.386329 7 C 2.714223 3.083748 2.916091 3.035447 2.692755 8 C 3.084357 2.714048 2.161750 2.692647 3.035433 9 C 4.306817 3.881703 2.821356 2.864456 3.374810 10 C 3.881533 4.306353 3.764847 3.374972 2.864341 11 O 4.677902 4.677815 3.727907 3.315536 3.315308 12 O 4.567236 5.254273 4.791255 4.178311 3.358532 13 O 5.254878 4.567744 3.302266 3.358746 4.178171 14 H 1.124591 2.168797 3.258010 3.475659 2.988878 15 H 1.121526 2.165738 3.279546 3.816961 3.380321 16 H 2.168799 1.124580 2.115170 2.989424 3.476423 17 H 2.165706 1.121522 2.150032 3.380128 3.816608 18 H 3.504038 2.206622 1.100860 2.162325 3.384861 19 H 3.972636 3.462024 2.165813 1.098944 2.164079 20 H 3.461961 3.972781 3.387118 2.164077 1.098944 21 H 2.206653 3.503976 3.800599 3.384864 2.162363 22 H 2.657334 3.346792 3.624868 3.885576 3.362501 23 H 3.347912 2.657481 2.396250 3.362447 3.885763 6 7 8 9 10 6 C 0.000000 7 C 2.161850 0.000000 8 C 2.916323 1.412467 0.000000 9 C 3.764846 2.340867 1.497671 0.000000 10 C 2.820984 1.497653 2.340884 2.291528 0.000000 11 O 3.727621 2.368198 2.368217 1.414376 1.414385 12 O 3.301627 2.514091 3.549370 3.417385 1.222497 13 O 4.791319 3.549356 2.514097 1.222495 3.417393 14 H 2.115121 3.781654 4.183368 5.340033 4.829535 15 H 2.150126 2.698093 3.236550 4.625543 4.026292 16 H 3.258484 4.182940 3.781400 4.829785 5.339904 17 H 3.279004 3.234907 2.697132 4.025833 4.624125 18 H 3.800632 3.658059 2.547618 2.938259 4.451161 19 H 3.387126 3.874246 3.387758 3.085162 3.905059 20 H 2.165830 3.387861 3.874073 3.904560 3.084958 21 H 1.100859 2.547626 3.658170 4.450901 2.937561 22 H 2.396271 1.093340 2.246992 3.365902 2.253315 23 H 3.625438 2.247023 1.093359 2.253265 3.365898 11 12 13 14 15 11 O 0.000000 12 O 2.240850 0.000000 13 O 2.240848 4.444217 0.000000 14 H 5.658462 5.366961 6.234847 0.000000 15 H 4.971149 4.690503 5.661808 1.798198 0.000000 16 H 5.658665 6.234673 5.367538 2.264711 2.889890 17 H 4.970263 5.660246 4.690595 2.890378 2.260461 18 H 4.114460 5.557498 3.033900 4.216570 4.153744 19 H 3.493939 4.632839 3.216921 4.493322 4.914781 20 H 3.493386 3.216685 4.632266 3.811749 4.301339 21 H 4.113823 3.032803 5.557275 2.594802 2.494299 22 H 3.347117 2.949838 4.563594 3.650991 2.215828 23 H 3.347071 4.563601 2.949749 4.417252 3.329190 16 17 18 19 20 16 H 0.000000 17 H 1.798236 0.000000 18 H 2.594448 2.494437 0.000000 19 H 3.812241 4.301214 2.506754 0.000000 20 H 4.494267 4.914406 4.299269 2.500489 0.000000 21 H 4.217077 4.153037 4.878998 4.299310 2.506830 22 H 4.416220 3.326924 4.404392 4.824971 4.056986 23 H 3.650722 2.215316 2.467609 4.056783 4.824979 21 22 23 21 H 0.000000 22 H 2.467756 0.000000 23 H 4.404877 2.728296 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.392268 0.759177 -0.488949 2 6 0 -2.391968 -0.759335 -0.489466 3 6 0 -1.288553 -1.356244 0.305957 4 6 0 -0.799392 -0.695224 1.422050 5 6 0 -0.799359 0.694726 1.422176 6 6 0 -1.288614 1.355949 0.306236 7 6 0 0.262288 0.706096 -1.052436 8 6 0 0.262546 -0.706371 -1.052321 9 6 0 1.464465 -1.145596 -0.274189 10 6 0 1.463982 1.145932 -0.274334 11 8 0 2.180006 0.000340 0.144491 12 8 0 1.891650 2.222385 0.116625 13 8 0 1.892633 -2.221833 0.116813 14 1 0 -3.360557 1.131933 -0.055157 15 1 0 -2.355988 1.130540 -1.546585 16 1 0 -3.360399 -1.132778 -0.056614 17 1 0 -2.354721 -1.129920 -1.547337 18 1 0 -1.132587 -2.439654 0.188521 19 1 0 -0.320080 -1.250581 2.240290 20 1 0 -0.319867 1.249908 2.240430 21 1 0 -1.132521 2.439344 0.188837 22 1 0 -0.168537 1.363853 -1.812131 23 1 0 -0.167814 -1.364443 -1.812036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2564146 0.8727251 0.6589448 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 469.5459699420 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000010 0.004331 0.000002 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.498689939343E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003061293 -0.001243188 -0.002158257 2 6 0.003048664 0.001236835 -0.002162418 3 6 -0.001894147 0.004362251 -0.005495312 4 6 0.001560920 0.006036240 0.007910351 5 6 0.001549974 -0.006035396 0.007903165 6 6 -0.001895452 -0.004357462 -0.005493267 7 6 -0.007868836 0.003778763 0.001889987 8 6 -0.007881060 -0.003777992 0.001881012 9 6 0.004355928 -0.005614078 0.004208351 10 6 0.004350698 0.005620014 0.004204782 11 8 0.004408249 -0.000001655 -0.003880793 12 8 -0.000332879 0.004846495 -0.005060538 13 8 -0.000330381 -0.004848859 -0.005054843 14 1 0.001157134 -0.000160036 0.000496728 15 1 0.000004228 -0.001431664 -0.000820913 16 1 0.001158422 0.000161334 0.000495804 17 1 0.000017178 0.001435029 -0.000829506 18 1 0.000477666 0.001554133 0.000785975 19 1 -0.002500488 0.000934421 0.000340516 20 1 -0.002497019 -0.000934222 0.000341585 21 1 0.000478961 -0.001552899 0.000790973 22 1 -0.000215515 0.001476269 -0.000150905 23 1 -0.000213541 -0.001484334 -0.000142478 ------------------------------------------------------------------- Cartesian Forces: Max 0.007910351 RMS 0.003410451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008158668 RMS 0.001979498 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 --- -0.05634 0.00074 0.00573 0.00984 0.01011 Eigenvalues --- 0.01245 0.01711 0.01924 0.02038 0.02083 Eigenvalues --- 0.02441 0.02668 0.02884 0.03246 0.03421 Eigenvalues --- 0.03452 0.03745 0.04417 0.04812 0.04886 Eigenvalues --- 0.05542 0.06033 0.06096 0.06861 0.07004 Eigenvalues --- 0.07383 0.08087 0.08359 0.09304 0.09335 Eigenvalues --- 0.09946 0.10889 0.11359 0.14134 0.15834 Eigenvalues --- 0.15887 0.17305 0.20154 0.24019 0.24026 Eigenvalues --- 0.24301 0.24913 0.26716 0.30336 0.30390 Eigenvalues --- 0.31033 0.31968 0.32532 0.32556 0.32743 Eigenvalues --- 0.32808 0.33195 0.33373 0.33573 0.33623 Eigenvalues --- 0.34795 0.34886 0.39769 0.43165 0.44753 Eigenvalues --- 0.49355 0.99590 1.011521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R15 D73 D75 D35 1 0.54908 0.54900 -0.13837 0.13829 0.13808 D56 R17 D90 D81 R11 1 -0.13808 -0.13552 0.13352 -0.13349 0.12764 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.06333 0.01324 0.00251 -0.05634 2 R2 -0.04069 -0.00586 0.00497 0.00074 3 R3 0.04377 0.00607 -0.00003 0.00573 4 R4 0.04256 0.00574 0.00000 0.00984 5 R5 -0.04069 -0.00587 -0.00079 0.01011 6 R6 0.04376 0.00607 0.00000 0.01245 7 R7 0.04253 0.00574 0.00000 0.01711 8 R8 0.01011 -0.09465 0.00000 0.01924 9 R9 -0.28345 0.54908 0.00036 0.02038 10 R10 0.02543 0.00074 0.00313 0.02083 11 R11 -0.03332 0.12764 0.00000 0.02441 12 R12 0.01977 0.00672 -0.00187 0.02668 13 R13 0.01015 -0.09463 0.00000 0.02884 14 R14 0.01977 0.00672 0.00000 0.03246 15 R15 -0.28386 0.54900 0.00059 0.03421 16 R16 0.02543 0.00073 0.00000 0.03452 17 R17 0.05157 -0.13552 -0.00146 0.03745 18 R18 0.03176 0.00396 0.00000 0.04417 19 R19 0.02411 -0.00521 0.00001 0.04812 20 R20 0.03172 0.00395 -0.00074 0.04886 21 R21 0.02415 -0.00522 0.00059 0.05542 22 R22 0.02463 -0.00903 -0.00018 0.06033 23 R23 0.03441 -0.00544 0.00000 0.06096 24 R24 0.02459 -0.00903 -0.00068 0.06861 25 R25 0.03441 -0.00544 0.00000 0.07004 26 R26 -0.18633 0.04181 0.00000 0.07383 27 R27 -0.18526 0.04179 0.00001 0.08087 28 A1 0.00950 0.01583 -0.00158 0.08359 29 A2 0.00141 -0.01206 0.00003 0.09304 30 A3 -0.02620 0.00248 -0.00199 0.09335 31 A4 0.00978 -0.02025 -0.00009 0.09946 32 A5 -0.00565 0.00639 -0.00026 0.10889 33 A6 0.01230 0.00649 0.00000 0.11359 34 A7 0.00953 0.01581 0.00000 0.14134 35 A8 0.00142 -0.01206 0.00000 0.15834 36 A9 -0.02625 0.00251 -0.00084 0.15887 37 A10 0.00969 -0.02026 0.00000 0.17305 38 A11 -0.00564 0.00640 -0.00315 0.20154 39 A12 0.01240 0.00648 0.00170 0.24019 40 A13 -0.00489 0.02286 0.00005 0.24026 41 A14 0.01856 -0.06390 -0.00155 0.24301 42 A15 -0.00549 0.00077 0.00000 0.24913 43 A16 -0.02581 -0.01519 -0.00099 0.26716 44 A17 0.01319 0.01077 0.00004 0.30336 45 A18 -0.00002 -0.01847 0.00168 0.30390 46 A19 -0.00509 0.01139 0.00000 0.31033 47 A20 0.00523 0.01389 -0.00330 0.31968 48 A21 0.01341 -0.02889 -0.00001 0.32532 49 A22 -0.00509 0.01140 -0.00066 0.32556 50 A23 0.01342 -0.02889 0.00000 0.32743 51 A24 0.00520 0.01389 0.00042 0.32808 52 A25 -0.00480 0.02288 -0.00279 0.33195 53 A26 0.01850 -0.06388 0.00000 0.33373 54 A27 -0.00555 0.00076 0.00408 0.33573 55 A28 -0.02583 -0.01521 0.00001 0.33623 56 A29 0.01319 0.01077 0.00000 0.34795 57 A30 -0.00002 -0.01844 0.00270 0.34886 58 A31 0.00928 -0.01343 0.00251 0.39769 59 A32 0.04331 -0.03112 0.00431 0.43165 60 A33 0.00981 -0.07856 0.00000 0.44753 61 A34 -0.01133 0.01566 -0.02148 0.49355 62 A35 -0.01378 0.02546 0.00000 0.99590 63 A36 -0.00322 0.02031 -0.01004 1.01152 64 A37 0.00917 -0.01344 0.000001000.00000 65 A38 0.04315 -0.03111 0.000001000.00000 66 A39 0.00999 -0.07856 0.000001000.00000 67 A40 -0.01131 0.01567 0.000001000.00000 68 A41 -0.01374 0.02546 0.000001000.00000 69 A42 -0.00328 0.02036 0.000001000.00000 70 A43 0.01636 -0.00466 0.000001000.00000 71 A44 0.06408 -0.00078 0.000001000.00000 72 A45 -0.08362 0.00316 0.000001000.00000 73 A46 0.01636 -0.00466 0.000001000.00000 74 A47 0.06404 -0.00077 0.000001000.00000 75 A48 -0.08360 0.00315 0.000001000.00000 76 A49 -0.01973 -0.02157 0.000001000.00000 77 A50 -0.02200 0.06782 0.000001000.00000 78 A51 -0.02234 0.06785 0.000001000.00000 79 A52 -0.00752 0.06123 0.000001000.00000 80 A53 -0.00732 0.06121 0.000001000.00000 81 D1 -0.00052 -0.00002 0.000001000.00000 82 D2 0.01915 -0.02401 0.000001000.00000 83 D3 0.02005 -0.02160 0.000001000.00000 84 D4 -0.02029 0.02394 0.000001000.00000 85 D5 -0.00062 -0.00004 0.000001000.00000 86 D6 0.00028 0.00236 0.000001000.00000 87 D7 -0.02108 0.02155 0.000001000.00000 88 D8 -0.00140 -0.00244 0.000001000.00000 89 D9 -0.00051 -0.00003 0.000001000.00000 90 D10 -0.00173 0.09521 0.000001000.00000 91 D11 -0.02166 0.04307 0.000001000.00000 92 D12 -0.01304 -0.01065 0.000001000.00000 93 D13 0.01294 0.07577 0.000001000.00000 94 D14 -0.00698 0.02362 0.000001000.00000 95 D15 0.00163 -0.03010 0.000001000.00000 96 D16 0.03009 0.07547 0.000001000.00000 97 D17 0.01016 0.02332 0.000001000.00000 98 D18 0.01877 -0.03040 0.000001000.00000 99 D19 -0.03995 0.03563 0.000001000.00000 100 D20 -0.05037 0.06205 0.000001000.00000 101 D21 -0.03482 0.04499 0.000001000.00000 102 D22 0.00248 -0.09515 0.000001000.00000 103 D23 0.02236 -0.04301 0.000001000.00000 104 D24 0.01370 0.01074 0.000001000.00000 105 D25 -0.01216 -0.07569 0.000001000.00000 106 D26 0.00772 -0.02354 0.000001000.00000 107 D27 -0.00093 0.03020 0.000001000.00000 108 D28 -0.02938 -0.07539 0.000001000.00000 109 D29 -0.00949 -0.02325 0.000001000.00000 110 D30 -0.01815 0.03050 0.000001000.00000 111 D31 0.03917 -0.03570 0.000001000.00000 112 D32 0.04957 -0.06210 0.000001000.00000 113 D33 0.03407 -0.04504 0.000001000.00000 114 D34 0.00220 0.10120 0.000001000.00000 115 D35 -0.13002 0.13808 0.000001000.00000 116 D36 0.00743 0.02165 0.000001000.00000 117 D37 -0.12479 0.05854 0.000001000.00000 118 D38 -0.00551 -0.00707 0.000001000.00000 119 D39 -0.13773 0.02981 0.000001000.00000 120 D40 -0.01945 0.01115 0.000001000.00000 121 D41 -0.01170 0.01172 0.000001000.00000 122 D42 -0.01054 0.01677 0.000001000.00000 123 D43 -0.01371 0.00133 0.000001000.00000 124 D44 -0.00596 0.00190 0.000001000.00000 125 D45 -0.00480 0.00695 0.000001000.00000 126 D46 -0.02164 -0.00258 0.000001000.00000 127 D47 -0.01389 -0.00201 0.000001000.00000 128 D48 -0.01273 0.00304 0.000001000.00000 129 D49 -0.00018 0.00003 0.000001000.00000 130 D50 -0.13097 0.03372 0.000001000.00000 131 D51 0.13083 -0.03372 0.000001000.00000 132 D52 0.00004 -0.00003 0.000001000.00000 133 D53 -0.00220 -0.10125 0.000001000.00000 134 D54 -0.00736 -0.02172 0.000001000.00000 135 D55 0.00559 0.00700 0.000001000.00000 136 D56 0.12980 -0.13808 0.000001000.00000 137 D57 0.12464 -0.05855 0.000001000.00000 138 D58 0.13759 -0.02984 0.000001000.00000 139 D59 0.01996 -0.01116 0.000001000.00000 140 D60 0.01214 -0.01173 0.000001000.00000 141 D61 0.01096 -0.01678 0.000001000.00000 142 D62 0.01430 -0.00133 0.000001000.00000 143 D63 0.00648 -0.00190 0.000001000.00000 144 D64 0.00530 -0.00695 0.000001000.00000 145 D65 0.02223 0.00258 0.000001000.00000 146 D66 0.01440 0.00201 0.000001000.00000 147 D67 0.01322 -0.00304 0.000001000.00000 148 D68 -0.00034 -0.00003 0.000001000.00000 149 D69 -0.04796 0.03397 0.000001000.00000 150 D70 0.01414 -0.10436 0.000001000.00000 151 D71 0.04750 -0.03404 0.000001000.00000 152 D72 -0.00012 -0.00003 0.000001000.00000 153 D73 0.06198 -0.13837 0.000001000.00000 154 D74 -0.01464 0.10428 0.000001000.00000 155 D75 -0.06226 0.13829 0.000001000.00000 156 D76 -0.00016 -0.00005 0.000001000.00000 157 D77 0.13556 -0.02711 0.000001000.00000 158 D78 0.19184 0.00956 0.000001000.00000 159 D79 0.11173 -0.00487 0.000001000.00000 160 D80 0.16802 0.03179 0.000001000.00000 161 D81 0.17195 -0.13349 0.000001000.00000 162 D82 0.22823 -0.09682 0.000001000.00000 163 D83 -0.03763 0.02106 0.000001000.00000 164 D84 -0.02153 -0.05206 0.000001000.00000 165 D85 -0.09324 0.10132 0.000001000.00000 166 D86 -0.13517 0.02718 0.000001000.00000 167 D87 -0.19138 -0.00956 0.000001000.00000 168 D88 -0.11152 0.00493 0.000001000.00000 169 D89 -0.16773 -0.03181 0.000001000.00000 170 D90 -0.17167 0.13352 0.000001000.00000 171 D91 -0.22788 0.09679 0.000001000.00000 172 D92 0.03702 -0.02114 0.000001000.00000 173 D93 0.02090 0.05200 0.000001000.00000 174 D94 0.09254 -0.10138 0.000001000.00000 175 D95 0.18162 -0.00890 0.000001000.00000 176 D96 0.21911 0.02023 0.000001000.00000 177 D97 -0.18169 0.00889 0.000001000.00000 178 D98 -0.21925 -0.02019 0.000001000.00000 179 D99 0.02341 0.04377 0.000001000.00000 180 D100 -0.02222 -0.04374 0.000001000.00000 RFO step: Lambda0=1.114426381D-04 Lambda=-5.76081890D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03652984 RMS(Int)= 0.00413111 Iteration 2 RMS(Cart)= 0.00353861 RMS(Int)= 0.00158012 Iteration 3 RMS(Cart)= 0.00001927 RMS(Int)= 0.00158000 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00158000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86957 0.00418 0.00000 0.01796 0.01794 2.88752 R2 2.80706 0.00488 0.00000 0.02193 0.02150 2.82856 R3 2.12517 0.00124 0.00000 0.00727 0.00727 2.13244 R4 2.11938 0.00090 0.00000 0.00363 0.00363 2.12301 R5 2.80707 0.00489 0.00000 0.02188 0.02144 2.82851 R6 2.12515 0.00124 0.00000 0.00727 0.00727 2.13242 R7 2.11937 0.00090 0.00000 0.00361 0.00361 2.12298 R8 2.61977 0.00762 0.00000 0.05115 0.05186 2.67163 R9 4.08511 0.00260 0.00000 -0.04470 -0.04497 4.04015 R10 2.08032 0.00138 0.00000 0.00837 0.00837 2.08870 R11 2.62663 0.00816 0.00000 0.02614 0.02767 2.65430 R12 2.07670 0.00175 0.00000 0.01106 0.01106 2.08777 R13 2.61978 0.00761 0.00000 0.05112 0.05183 2.67161 R14 2.07670 0.00175 0.00000 0.01106 0.01106 2.08776 R15 4.08530 0.00260 0.00000 -0.04457 -0.04484 4.04047 R16 2.08032 0.00138 0.00000 0.00836 0.00836 2.08868 R17 2.66918 -0.00585 0.00000 -0.01900 -0.02072 2.64846 R18 2.83015 -0.00757 0.00000 -0.02742 -0.02748 2.80268 R19 2.06611 -0.00017 0.00000 -0.00064 -0.00076 2.06536 R20 2.83019 -0.00757 0.00000 -0.02739 -0.02745 2.80274 R21 2.06615 -0.00018 0.00000 -0.00060 -0.00072 2.06543 R22 2.67278 -0.00697 0.00000 -0.03248 -0.03231 2.64047 R23 2.31018 -0.00584 0.00000 -0.01018 -0.01018 2.30000 R24 2.67280 -0.00697 0.00000 -0.03247 -0.03230 2.64050 R25 2.31018 -0.00584 0.00000 -0.01019 -0.01019 2.30000 R26 4.18731 0.00033 0.00000 0.08842 0.08857 4.27588 R27 4.18634 0.00033 0.00000 0.08875 0.08891 4.27525 A1 1.98426 0.00012 0.00000 -0.00693 -0.00757 1.97669 A2 1.90896 0.00063 0.00000 -0.00636 -0.00652 1.90244 A3 1.90794 -0.00053 0.00000 0.01078 0.01166 1.91960 A4 1.87556 -0.00007 0.00000 0.00672 0.00695 1.88251 A5 1.92598 -0.00027 0.00000 -0.00991 -0.01010 1.91588 A6 1.85653 0.00015 0.00000 0.00642 0.00631 1.86284 A7 1.98428 0.00012 0.00000 -0.00691 -0.00756 1.97672 A8 1.90898 0.00063 0.00000 -0.00637 -0.00653 1.90245 A9 1.90790 -0.00053 0.00000 0.01088 0.01176 1.91966 A10 1.87563 -0.00007 0.00000 0.00674 0.00697 1.88260 A11 1.92585 -0.00027 0.00000 -0.01005 -0.01024 1.91560 A12 1.85660 0.00015 0.00000 0.00644 0.00634 1.86294 A13 2.09624 0.00093 0.00000 -0.01528 -0.01652 2.07972 A14 1.64660 -0.00112 0.00000 0.02343 0.02336 1.66996 A15 2.03039 -0.00002 0.00000 0.00477 0.00271 2.03310 A16 1.68035 0.00031 0.00000 0.04061 0.04143 1.72178 A17 2.10035 -0.00104 0.00000 -0.02536 -0.02796 2.07239 A18 1.69832 0.00119 0.00000 0.03681 0.03704 1.73536 A19 2.06792 -0.00145 0.00000 -0.01628 -0.01723 2.05069 A20 2.10874 0.00044 0.00000 -0.01159 -0.01904 2.08970 A21 2.10050 0.00084 0.00000 0.00808 -0.00010 2.10040 A22 2.06790 -0.00145 0.00000 -0.01625 -0.01719 2.05071 A23 2.10050 0.00084 0.00000 0.00807 -0.00011 2.10039 A24 2.10876 0.00043 0.00000 -0.01160 -0.01904 2.08972 A25 2.09613 0.00093 0.00000 -0.01522 -0.01646 2.07968 A26 1.64668 -0.00112 0.00000 0.02333 0.02327 1.66995 A27 2.03045 -0.00002 0.00000 0.00477 0.00271 2.03316 A28 1.68036 0.00032 0.00000 0.04056 0.04138 1.72174 A29 2.10041 -0.00104 0.00000 -0.02539 -0.02799 2.07242 A30 1.69823 0.00119 0.00000 0.03687 0.03710 1.73533 A31 1.87620 0.00167 0.00000 0.00581 0.00559 1.88179 A32 1.73232 0.00011 0.00000 0.00114 0.00182 1.73414 A33 1.54395 -0.00061 0.00000 0.03244 0.03267 1.57662 A34 1.86868 -0.00062 0.00000 -0.00761 -0.00914 1.85953 A35 2.21646 -0.00053 0.00000 -0.03159 -0.03182 2.18465 A36 2.09497 0.00066 0.00000 0.02030 0.02100 2.11597 A37 1.87606 0.00167 0.00000 0.00595 0.00574 1.88180 A38 1.73271 0.00010 0.00000 0.00103 0.00170 1.73441 A39 1.54402 -0.00061 0.00000 0.03256 0.03279 1.57681 A40 1.86864 -0.00062 0.00000 -0.00765 -0.00919 1.85946 A41 2.21649 -0.00054 0.00000 -0.03166 -0.03189 2.18460 A42 2.09484 0.00066 0.00000 0.02031 0.02102 2.11585 A43 1.89884 0.00137 0.00000 0.02002 0.01525 1.91409 A44 2.35384 -0.00041 0.00000 -0.02378 -0.02142 2.33242 A45 2.02796 -0.00079 0.00000 0.00260 0.00485 2.03281 A46 1.89883 0.00137 0.00000 0.02001 0.01524 1.91407 A47 2.35386 -0.00041 0.00000 -0.02376 -0.02140 2.33246 A48 2.02795 -0.00079 0.00000 0.00260 0.00485 2.03280 A49 1.88858 -0.00150 0.00000 -0.01515 -0.02159 1.86700 A50 1.75159 -0.00025 0.00000 -0.01034 -0.01053 1.74106 A51 1.75226 -0.00025 0.00000 -0.01049 -0.01069 1.74158 A52 1.81562 0.00140 0.00000 -0.00994 -0.01091 1.80471 A53 1.81504 0.00141 0.00000 -0.00974 -0.01072 1.80432 D1 0.00059 0.00000 0.00000 -0.00039 -0.00039 0.00020 D2 2.09700 0.00044 0.00000 -0.00089 -0.00107 2.09593 D3 -2.15985 0.00067 0.00000 0.00938 0.00948 -2.15037 D4 -2.09571 -0.00044 0.00000 0.00013 0.00031 -2.09541 D5 0.00070 0.00000 0.00000 -0.00037 -0.00037 0.00033 D6 2.02703 0.00023 0.00000 0.00990 0.01018 2.03721 D7 2.16121 -0.00068 0.00000 -0.01007 -0.01016 2.15105 D8 -2.02556 -0.00024 0.00000 -0.01057 -0.01084 -2.03640 D9 0.00078 0.00000 0.00000 -0.00030 -0.00029 0.00049 D10 -0.54311 -0.00121 0.00000 -0.07506 -0.07471 -0.61781 D11 1.19936 -0.00135 0.00000 -0.01629 -0.01580 1.18356 D12 2.95099 -0.00059 0.00000 0.03818 0.03903 2.99002 D13 1.57197 -0.00038 0.00000 -0.08275 -0.08286 1.48912 D14 -2.96875 -0.00052 0.00000 -0.02398 -0.02395 -2.99270 D15 -1.21712 0.00024 0.00000 0.03049 0.03088 -1.18624 D16 -2.69391 -0.00039 0.00000 -0.07655 -0.07681 -2.77072 D17 -0.95144 -0.00052 0.00000 -0.01779 -0.01791 -0.96935 D18 0.80019 0.00023 0.00000 0.03668 0.03692 0.83711 D19 -1.61991 0.00118 0.00000 0.02451 0.02487 -1.59504 D20 0.57467 0.00077 0.00000 0.01640 0.01636 0.59104 D21 2.60389 0.00063 0.00000 0.02287 0.02290 2.62679 D22 0.54222 0.00121 0.00000 0.07568 0.07532 0.61754 D23 -1.20020 0.00135 0.00000 0.01680 0.01631 -1.18389 D24 -2.95188 0.00059 0.00000 -0.03765 -0.03851 -2.99039 D25 -1.57294 0.00038 0.00000 0.08336 0.08347 -1.48948 D26 2.96783 0.00052 0.00000 0.02448 0.02445 2.99228 D27 1.21614 -0.00023 0.00000 -0.02997 -0.03036 1.18578 D28 2.69288 0.00039 0.00000 0.07720 0.07746 2.77034 D29 0.95046 0.00053 0.00000 0.01832 0.01845 0.96891 D30 -0.80122 -0.00023 0.00000 -0.03613 -0.03636 -0.83758 D31 1.62081 -0.00118 0.00000 -0.02516 -0.02552 1.59529 D32 -0.57368 -0.00077 0.00000 -0.01704 -0.01700 -0.59068 D33 -2.60295 -0.00063 0.00000 -0.02347 -0.02349 -2.62644 D34 -0.56801 -0.00074 0.00000 -0.07616 -0.07530 -0.64331 D35 2.69097 0.00087 0.00000 0.11513 0.11478 2.80576 D36 1.15522 -0.00168 0.00000 -0.02722 -0.02682 1.12840 D37 -1.86898 -0.00007 0.00000 0.16407 0.16326 -1.70572 D38 2.94028 -0.00033 0.00000 0.03555 0.03482 2.97510 D39 -0.08393 0.00128 0.00000 0.22684 0.22490 0.14098 D40 1.10778 -0.00010 0.00000 -0.00297 -0.00247 1.10530 D41 3.05031 -0.00024 0.00000 -0.00912 -0.01009 3.04022 D42 -1.13522 0.00034 0.00000 0.01721 0.01751 -1.11771 D43 -1.00337 -0.00090 0.00000 0.00223 0.00221 -1.00116 D44 0.93917 -0.00103 0.00000 -0.00392 -0.00541 0.93375 D45 3.03682 -0.00046 0.00000 0.02242 0.02219 3.05901 D46 -3.12859 -0.00015 0.00000 0.01177 0.01179 -3.11680 D47 -1.18606 -0.00028 0.00000 0.00562 0.00417 -1.18188 D48 0.91160 0.00029 0.00000 0.03195 0.03178 0.94338 D49 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D50 -3.02459 0.00163 0.00000 0.19150 0.19242 -2.83217 D51 3.02488 -0.00163 0.00000 -0.19175 -0.19266 2.83222 D52 0.00019 0.00000 0.00000 -0.00021 -0.00021 -0.00002 D53 0.56816 0.00074 0.00000 0.07599 0.07513 0.64329 D54 -1.15515 0.00167 0.00000 0.02719 0.02679 -1.12836 D55 -2.94012 0.00032 0.00000 -0.03562 -0.03488 -2.97501 D56 -2.69090 -0.00087 0.00000 -0.11513 -0.11478 -2.80568 D57 1.86897 0.00007 0.00000 -0.16392 -0.16312 1.70585 D58 0.08400 -0.00128 0.00000 -0.22673 -0.22479 -0.14079 D59 -1.10824 0.00010 0.00000 0.00323 0.00274 -1.10550 D60 -3.05070 0.00024 0.00000 0.00934 0.01031 -3.04039 D61 1.13474 -0.00034 0.00000 -0.01696 -0.01725 1.11748 D62 1.00281 0.00090 0.00000 -0.00193 -0.00190 1.00091 D63 -0.93965 0.00104 0.00000 0.00418 0.00567 -0.93398 D64 -3.03740 0.00046 0.00000 -0.02212 -0.02189 -3.05929 D65 3.12808 0.00015 0.00000 -0.01150 -0.01152 3.11655 D66 1.18562 0.00028 0.00000 -0.00540 -0.00395 1.18167 D67 -0.91214 -0.00029 0.00000 -0.03169 -0.03151 -0.94365 D68 0.00032 0.00000 0.00000 -0.00018 -0.00018 0.00014 D69 -1.84755 -0.00054 0.00000 -0.00059 -0.00059 -1.84813 D70 1.77479 0.00033 0.00000 0.03331 0.03256 1.80734 D71 1.84782 0.00055 0.00000 0.00033 0.00031 1.84814 D72 -0.00005 0.00000 0.00000 -0.00009 -0.00009 -0.00014 D73 -2.66090 0.00087 0.00000 0.03382 0.03305 -2.62785 D74 -1.77417 -0.00033 0.00000 -0.03340 -0.03266 -1.80683 D75 2.66115 -0.00087 0.00000 -0.03382 -0.03307 2.62808 D76 0.00030 0.00000 0.00000 0.00008 0.00007 0.00037 D77 1.97647 0.00171 0.00000 -0.10634 -0.10746 1.86901 D78 -1.08250 -0.00087 0.00000 -0.08851 -0.08941 -1.17191 D79 0.02806 0.00004 0.00000 -0.11085 -0.11152 -0.08347 D80 -3.03092 -0.00255 0.00000 -0.09302 -0.09347 -3.12439 D81 -2.67309 0.00120 0.00000 -0.06359 -0.06322 -2.73631 D82 0.55112 -0.00139 0.00000 -0.04576 -0.04517 0.50595 D83 -0.69422 -0.00076 0.00000 0.03339 0.03366 -0.66055 D84 1.24096 0.00076 0.00000 0.05847 0.05742 1.29838 D85 -2.43616 -0.00058 0.00000 0.01171 0.00985 -2.42631 D86 -1.97638 -0.00172 0.00000 0.10640 0.10751 -1.86887 D87 1.08268 0.00087 0.00000 0.08835 0.08924 1.17192 D88 -0.02798 -0.00004 0.00000 0.11100 0.11168 0.08371 D89 3.03108 0.00255 0.00000 0.09295 0.09341 3.12449 D90 2.67290 -0.00120 0.00000 0.06355 0.06319 2.73609 D91 -0.55122 0.00139 0.00000 0.04550 0.04491 -0.50631 D92 0.69484 0.00076 0.00000 -0.03384 -0.03413 0.66071 D93 -1.24022 -0.00075 0.00000 -0.05919 -0.05815 -1.29836 D94 2.43726 0.00058 0.00000 -0.01222 -0.01037 2.42688 D95 0.04568 0.00003 0.00000 -0.18138 -0.18064 -0.13496 D96 -3.03075 -0.00201 0.00000 -0.16551 -0.16435 3.08809 D97 -0.04571 -0.00002 0.00000 0.18132 0.18057 0.13487 D98 3.03066 0.00202 0.00000 0.16563 0.16447 -3.08806 D99 0.38278 -0.00029 0.00000 -0.06330 -0.06334 0.31944 D100 -0.38407 0.00028 0.00000 0.06427 0.06431 -0.31976 Item Value Threshold Converged? Maximum Force 0.008159 0.000450 NO RMS Force 0.001979 0.000300 NO Maximum Displacement 0.262667 0.001800 NO RMS Displacement 0.036646 0.001200 NO Predicted change in Energy=-4.502107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.381386 -0.764264 -0.578426 2 6 0 2.381334 0.763743 -0.579134 3 6 0 1.282436 1.355121 0.247337 4 6 0 0.888908 0.702884 1.438325 5 6 0 0.888811 -0.701708 1.438853 6 6 0 1.282330 -1.354916 0.248404 7 6 0 -0.310752 -0.700944 -1.018870 8 6 0 -0.310720 0.700560 -1.019252 9 6 0 -1.466590 1.123014 -0.191470 10 6 0 -1.466471 -1.122999 -0.190736 11 8 0 -2.072526 0.000171 0.378133 12 8 0 -1.908358 -2.206288 0.144775 13 8 0 -1.908560 2.206487 0.143338 14 1 0 3.363628 -1.131457 -0.161608 15 1 0 2.313084 -1.148723 -1.631831 16 1 0 3.363681 1.131393 -0.162985 17 1 0 2.312497 1.147280 -1.632823 18 1 0 1.139476 2.448245 0.167881 19 1 0 0.328306 1.261344 2.209316 20 1 0 0.328149 -1.259501 2.210279 21 1 0 1.139150 -2.448058 0.169722 22 1 0 0.066321 -1.330729 -1.828626 23 1 0 0.066107 1.329864 -1.829548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528007 0.000000 3 C 2.526137 1.496783 0.000000 4 C 2.906424 2.510215 1.413764 0.000000 5 C 2.510200 2.906448 2.409397 1.404593 0.000000 6 C 1.496811 2.526132 2.710037 2.409406 1.413756 7 C 2.728664 3.096127 2.892910 3.073715 2.734841 8 C 3.096365 2.728525 2.137953 2.734739 3.073681 9 C 4.303309 3.884054 2.793486 2.895015 3.396392 10 C 3.883941 4.303051 3.726859 3.396395 2.894892 11 O 4.619167 4.619120 3.620603 3.223027 3.222931 12 O 4.583051 5.267502 4.782814 4.238072 3.429658 13 O 5.267821 4.583302 3.304253 3.429816 4.238070 14 H 1.128436 2.175090 3.268282 3.471143 2.978402 15 H 1.123448 2.184114 3.295867 3.857795 3.414304 16 H 2.175089 1.128429 2.133073 2.978643 3.471473 17 H 2.184148 1.123432 2.153887 3.414095 3.857568 18 H 3.524135 2.222114 1.105292 2.173268 3.405937 19 H 4.011201 3.498283 2.183694 1.104798 2.182053 20 H 3.498273 4.011222 3.405884 2.182044 1.104796 21 H 2.222170 3.524127 3.806668 3.405937 2.173269 22 H 2.691359 3.362637 3.605877 3.935124 3.427620 23 H 3.363212 2.691524 2.406978 3.427696 3.935298 6 7 8 9 10 6 C 0.000000 7 C 2.138124 0.000000 8 C 2.893051 1.401505 0.000000 9 C 3.726954 2.312440 1.483147 0.000000 10 C 2.793302 1.483113 2.312481 2.246013 0.000000 11 O 3.620518 2.355214 2.355248 1.397277 1.397292 12 O 3.303946 2.484447 3.515277 3.375274 1.217106 13 O 4.782929 3.515235 2.484456 1.217106 3.375281 14 H 2.133037 3.797540 4.194363 5.330529 4.830195 15 H 2.154124 2.731435 3.267942 4.639112 4.045053 16 H 3.268486 4.194217 3.797372 4.830362 5.330424 17 H 3.295641 3.267155 2.730805 4.044698 4.638360 18 H 3.806695 3.664550 2.562568 2.945666 4.435465 19 H 3.405900 3.831470 3.338636 3.000760 3.829696 20 H 2.183694 3.338800 3.831431 3.829603 3.000694 21 H 1.105283 2.562688 3.664639 4.435413 2.945330 22 H 2.406931 1.092939 2.218870 3.324297 2.252840 23 H 3.606262 2.218874 1.092978 2.252831 3.324310 11 12 13 14 15 11 O 0.000000 12 O 2.224830 0.000000 13 O 2.224824 4.412775 0.000000 14 H 5.578860 5.389153 6.247466 0.000000 15 H 4.959182 4.700568 5.677229 1.807069 0.000000 16 H 5.578962 6.247337 5.389451 2.262851 2.908640 17 H 4.958652 5.676432 4.700424 2.908951 2.296003 18 H 4.044036 5.563677 3.057706 4.227255 4.189808 19 H 3.272276 4.614052 3.188280 4.534309 4.949967 20 H 3.272120 3.188209 4.613911 3.854397 4.325973 21 H 4.043776 3.057185 5.563633 2.606055 2.512367 22 H 3.348992 2.925794 4.505629 3.700121 2.262698 23 H 3.348984 4.505645 2.925758 4.440019 3.351326 16 17 18 19 20 16 H 0.000000 17 H 1.807115 0.000000 18 H 2.605889 2.512175 0.000000 19 H 3.854634 4.325744 2.496835 0.000000 20 H 4.534667 4.949713 4.310106 2.520845 0.000000 21 H 4.227493 4.189554 4.896303 4.310113 2.496850 22 H 4.439481 3.350250 4.406625 4.805461 4.048009 23 H 3.700110 2.262366 2.528363 4.047946 4.805588 21 22 23 21 H 0.000000 22 H 2.528395 0.000000 23 H 4.406948 2.660593 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.398068 0.763911 -0.494749 2 6 0 -2.397894 -0.764097 -0.494915 3 6 0 -1.264934 -1.355085 0.284504 4 6 0 -0.821403 -0.702388 1.457532 5 6 0 -0.821423 0.702205 1.457555 6 6 0 -1.265051 1.354952 0.284601 7 6 0 0.273016 0.700657 -1.048748 8 6 0 0.273107 -0.700847 -1.048629 9 6 0 1.463026 -1.122907 -0.270373 10 6 0 1.462717 1.123106 -0.270434 11 8 0 2.092423 0.000192 0.272667 12 8 0 1.918305 2.206553 0.045684 13 8 0 1.918881 -2.206222 0.045810 14 1 0 -3.361820 1.131171 -0.036851 15 1 0 -2.374461 1.147996 -1.550237 16 1 0 -3.361707 -1.131679 -0.037420 17 1 0 -2.373689 -1.148007 -1.550437 18 1 0 -1.125359 -2.448226 0.199456 19 1 0 -0.228609 -1.260524 2.204297 20 1 0 -0.228660 1.260321 2.204355 21 1 0 -1.125438 2.448077 0.199540 22 1 0 -0.138061 1.330119 -1.842038 23 1 0 -0.137624 -1.330473 -1.842022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590288 0.8728860 0.6639799 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 470.0651177496 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000465 0.000022 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) = -0.474011170456E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-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 -0.002728888 0.000897192 0.002766514 2 6 -0.002730574 -0.000898488 0.002758914 3 6 -0.000392326 -0.007989802 0.007817609 4 6 -0.006175814 -0.011784578 -0.015204980 5 6 -0.006166114 0.011772734 -0.015208945 6 6 -0.000373732 0.008013115 0.007784287 7 6 0.009787623 -0.017097215 -0.001337123 8 6 0.009755708 0.017099068 -0.001374338 9 6 0.009948260 0.012132029 0.005541669 10 6 0.009926131 -0.012116338 0.005533540 11 8 -0.013297748 -0.000004330 -0.000144079 12 8 -0.007138164 -0.010259209 0.001211101 13 8 -0.007142217 0.010258202 0.001200344 14 1 -0.002037473 0.000494716 -0.000750135 15 1 0.000240697 0.000518765 0.001066551 16 1 -0.002038036 -0.000494503 -0.000750340 17 1 0.000263500 -0.000523239 0.001046349 18 1 -0.000719189 -0.002552347 -0.001546041 19 1 0.006271720 -0.001451670 0.000726468 20 1 0.006268804 0.001449560 0.000724822 21 1 -0.000716437 0.002548421 -0.001549371 22 1 -0.000403224 -0.001425309 -0.000166557 23 1 -0.000402504 0.001413226 -0.000146260 ------------------------------------------------------------------- Cartesian Forces: Max 0.017099068 RMS 0.006640110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018981590 RMS 0.003758096 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 4 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06840 -0.00179 0.00578 0.00995 0.01238 Eigenvalues --- 0.01335 0.01747 0.02029 0.02109 0.02526 Eigenvalues --- 0.02551 0.02997 0.03152 0.03300 0.03503 Eigenvalues --- 0.03635 0.03866 0.04448 0.04799 0.05009 Eigenvalues --- 0.05473 0.06060 0.06086 0.06723 0.06823 Eigenvalues --- 0.07216 0.08045 0.08237 0.09142 0.09427 Eigenvalues --- 0.09815 0.10542 0.11175 0.13744 0.15043 Eigenvalues --- 0.15367 0.17301 0.20663 0.23844 0.23945 Eigenvalues --- 0.24306 0.24872 0.26911 0.30474 0.30533 Eigenvalues --- 0.30945 0.32176 0.32489 0.32678 0.32743 Eigenvalues --- 0.32893 0.33306 0.33373 0.33568 0.34315 Eigenvalues --- 0.34795 0.35362 0.39831 0.43218 0.44614 Eigenvalues --- 0.52095 0.99590 1.015751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D82 D91 R17 1 0.54153 0.54147 -0.14668 0.14661 -0.14354 D75 D73 D81 R11 D90 1 0.13242 -0.13222 -0.12538 0.12536 0.12525 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.07844 0.01358 -0.01047 -0.06840 2 R2 -0.04305 -0.00317 0.00099 -0.00179 3 R3 0.07865 0.00394 0.00000 0.00578 4 R4 0.07277 0.00249 0.00000 0.00995 5 R5 -0.04314 -0.00317 -0.00005 0.01238 6 R6 0.07865 0.00394 -0.00489 0.01335 7 R7 0.07273 0.00251 0.00000 0.01747 8 R8 0.06758 -0.08925 0.00000 0.02029 9 R9 -0.40624 0.54147 0.00056 0.02109 10 R10 0.04803 -0.00044 0.00003 0.02526 11 R11 -0.00557 0.12536 0.00269 0.02551 12 R12 0.04632 0.00557 0.00002 0.02997 13 R13 0.06761 -0.08923 0.00815 0.03152 14 R14 0.04631 0.00556 -0.00008 0.03300 15 R15 -0.40667 0.54153 -0.00001 0.03503 16 R16 0.04801 -0.00044 0.00491 0.03635 17 R17 0.03528 -0.14354 0.00080 0.03866 18 R18 0.01197 0.00438 0.00000 0.04448 19 R19 0.03271 -0.00603 0.00002 0.04799 20 R20 0.01196 0.00437 0.00321 0.05009 21 R21 0.03280 -0.00605 0.00085 0.05473 22 R22 -0.00506 -0.01535 0.00016 0.06060 23 R23 0.04049 -0.00887 -0.00001 0.06086 24 R24 -0.00511 -0.01535 0.00000 0.06723 25 R25 0.04049 -0.00887 0.00057 0.06823 26 R26 -0.20756 0.07184 -0.00001 0.07216 27 R27 -0.20553 0.07070 0.00000 0.08045 28 A1 0.00825 0.01844 -0.00016 0.08237 29 A2 -0.00626 -0.00806 -0.00002 0.09142 30 A3 -0.02871 -0.00292 -0.00246 0.09427 31 A4 0.02227 -0.02391 -0.00312 0.09815 32 A5 -0.01927 0.01245 0.00217 0.10542 33 A6 0.02617 0.00254 -0.00001 0.11175 34 A7 0.00827 0.01845 0.00000 0.13744 35 A8 -0.00626 -0.00805 0.00000 0.15043 36 A9 -0.02864 -0.00300 0.00205 0.15367 37 A10 0.02216 -0.02389 0.00000 0.17301 38 A11 -0.01945 0.01257 0.00739 0.20663 39 A12 0.02637 0.00244 0.00480 0.23844 40 A13 -0.01919 0.03031 0.00000 0.23945 41 A14 0.04334 -0.06686 -0.00062 0.24306 42 A15 -0.00561 0.00544 0.00000 0.24872 43 A16 0.00051 -0.02380 0.00366 0.26911 44 A17 -0.00942 0.02124 0.00000 0.30474 45 A18 0.03037 -0.03251 -0.00093 0.30533 46 A19 -0.02669 0.01352 0.00000 0.30945 47 A20 -0.00900 0.02110 0.00469 0.32176 48 A21 0.01877 -0.01772 0.00400 0.32489 49 A22 -0.02664 0.01348 -0.00001 0.32678 50 A23 0.01875 -0.01771 0.00001 0.32743 51 A24 -0.00907 0.02114 0.00203 0.32893 52 A25 -0.01894 0.03015 0.00253 0.33306 53 A26 0.04313 -0.06671 0.00000 0.33373 54 A27 -0.00570 0.00548 0.00000 0.33568 55 A28 0.00041 -0.02374 0.00964 0.34315 56 A29 -0.00946 0.02127 0.00000 0.34795 57 A30 0.03044 -0.03256 -0.01234 0.35362 58 A31 0.01870 -0.01047 0.00162 0.39831 59 A32 0.04948 -0.03975 -0.00085 0.43218 60 A33 0.03139 -0.07751 0.00000 0.44614 61 A34 -0.02438 0.01444 0.03800 0.52095 62 A35 -0.04727 0.04280 0.00001 0.99590 63 A36 0.02240 0.01105 0.02096 1.01575 64 A37 0.01872 -0.01057 0.000001000.00000 65 A38 0.04908 -0.03948 0.000001000.00000 66 A39 0.03185 -0.07779 0.000001000.00000 67 A40 -0.02441 0.01445 0.000001000.00000 68 A41 -0.04732 0.04289 0.000001000.00000 69 A42 0.02234 0.01109 0.000001000.00000 70 A43 0.05365 -0.00047 0.000001000.00000 71 A44 0.06735 -0.00563 0.000001000.00000 72 A45 -0.12972 0.00771 0.000001000.00000 73 A46 0.05366 -0.00048 0.000001000.00000 74 A47 0.06734 -0.00563 0.000001000.00000 75 A48 -0.12970 0.00770 0.000001000.00000 76 A49 -0.05145 -0.02466 0.000001000.00000 77 A50 -0.03375 0.05925 0.000001000.00000 78 A51 -0.03444 0.05970 0.000001000.00000 79 A52 -0.00760 0.04835 0.000001000.00000 80 A53 -0.00714 0.04803 0.000001000.00000 81 D1 -0.00128 0.00077 0.000001000.00000 82 D2 0.02777 -0.02315 0.000001000.00000 83 D3 0.03967 -0.02658 0.000001000.00000 84 D4 -0.03044 0.02472 0.000001000.00000 85 D5 -0.00140 0.00080 0.000001000.00000 86 D6 0.01051 -0.00263 0.000001000.00000 87 D7 -0.04207 0.02800 0.000001000.00000 88 D8 -0.01302 0.00408 0.000001000.00000 89 D9 -0.00112 0.00065 0.000001000.00000 90 D10 -0.06612 0.10032 0.000001000.00000 91 D11 -0.04434 0.03982 0.000001000.00000 92 D12 0.01220 -0.03184 0.000001000.00000 93 D13 -0.05341 0.08527 0.000001000.00000 94 D14 -0.03163 0.02477 0.000001000.00000 95 D15 0.02492 -0.04688 0.000001000.00000 96 D16 -0.02017 0.08162 0.000001000.00000 97 D17 0.00160 0.02112 0.000001000.00000 98 D18 0.05815 -0.05054 0.000001000.00000 99 D19 -0.02928 0.02413 0.000001000.00000 100 D20 -0.05228 0.05426 0.000001000.00000 101 D21 -0.02145 0.03384 0.000001000.00000 102 D22 0.06802 -0.10145 0.000001000.00000 103 D23 0.04605 -0.04082 0.000001000.00000 104 D24 -0.01055 0.03087 0.000001000.00000 105 D25 0.05536 -0.08643 0.000001000.00000 106 D26 0.03338 -0.02580 0.000001000.00000 107 D27 -0.02321 0.04588 0.000001000.00000 108 D28 0.02205 -0.08275 0.000001000.00000 109 D29 0.00008 -0.02212 0.000001000.00000 110 D30 -0.05652 0.04956 0.000001000.00000 111 D31 0.02728 -0.02293 0.000001000.00000 112 D32 0.05031 -0.05310 0.000001000.00000 113 D33 0.01960 -0.03272 0.000001000.00000 114 D34 -0.05780 0.10719 0.000001000.00000 115 D35 -0.00147 0.05085 0.000001000.00000 116 D36 -0.01168 0.02240 0.000001000.00000 117 D37 0.04466 -0.03393 0.000001000.00000 118 D38 0.02161 -0.02398 0.000001000.00000 119 D39 0.07794 -0.08032 0.000001000.00000 120 D40 -0.03122 0.00988 0.000001000.00000 121 D41 -0.03231 0.00644 0.000001000.00000 122 D42 0.00213 -0.00196 0.000001000.00000 123 D43 -0.02175 -0.00072 0.000001000.00000 124 D44 -0.02284 -0.00416 0.000001000.00000 125 D45 0.01161 -0.01257 0.000001000.00000 126 D46 -0.02045 -0.00718 0.000001000.00000 127 D47 -0.02153 -0.01062 0.000001000.00000 128 D48 0.01291 -0.01902 0.000001000.00000 129 D49 -0.00032 0.00019 0.000001000.00000 130 D50 0.06167 -0.06374 0.000001000.00000 131 D51 -0.06219 0.06408 0.000001000.00000 132 D52 -0.00020 0.00015 0.000001000.00000 133 D53 0.05762 -0.10708 0.000001000.00000 134 D54 0.01174 -0.02247 0.000001000.00000 135 D55 -0.02154 0.02393 0.000001000.00000 136 D56 0.00118 -0.05071 0.000001000.00000 137 D57 -0.04469 0.03390 0.000001000.00000 138 D58 -0.07798 0.08030 0.000001000.00000 139 D59 0.03233 -0.01053 0.000001000.00000 140 D60 0.03325 -0.00700 0.000001000.00000 141 D61 -0.00118 0.00137 0.000001000.00000 142 D62 0.02304 -0.00003 0.000001000.00000 143 D63 0.02395 0.00350 0.000001000.00000 144 D64 -0.01047 0.01187 0.000001000.00000 145 D65 0.02169 0.00646 0.000001000.00000 146 D66 0.02260 0.00999 0.000001000.00000 147 D67 -0.01182 0.01836 0.000001000.00000 148 D68 -0.00076 0.00044 0.000001000.00000 149 D69 -0.05321 0.04299 0.000001000.00000 150 D70 0.03268 -0.08939 0.000001000.00000 151 D71 0.05213 -0.04239 0.000001000.00000 152 D72 -0.00032 0.00016 0.000001000.00000 153 D73 0.08557 -0.13222 0.000001000.00000 154 D74 -0.03360 0.08987 0.000001000.00000 155 D75 -0.08604 0.13242 0.000001000.00000 156 D76 -0.00016 0.00004 0.000001000.00000 157 D77 0.05817 -0.01058 0.000001000.00000 158 D78 0.17906 -0.03188 0.000001000.00000 159 D79 0.02602 0.01184 0.000001000.00000 160 D80 0.14691 -0.00946 0.000001000.00000 161 D81 0.13182 -0.12538 0.000001000.00000 162 D82 0.25271 -0.14668 0.000001000.00000 163 D83 -0.02136 0.00606 0.000001000.00000 164 D84 0.01222 -0.05371 0.000001000.00000 165 D85 -0.10181 0.09944 0.000001000.00000 166 D86 -0.05748 0.01030 0.000001000.00000 167 D87 -0.17856 0.03167 0.000001000.00000 168 D88 -0.02547 -0.01212 0.000001000.00000 169 D89 -0.14654 0.00925 0.000001000.00000 170 D90 -0.13143 0.12525 0.000001000.00000 171 D91 -0.25250 0.14661 0.000001000.00000 172 D92 0.01979 -0.00515 0.000001000.00000 173 D93 -0.01415 0.05492 0.000001000.00000 174 D94 0.10006 -0.09836 0.000001000.00000 175 D95 0.04534 0.02231 0.000001000.00000 176 D96 0.13253 0.00582 0.000001000.00000 177 D97 -0.04555 -0.02220 0.000001000.00000 178 D98 -0.13261 -0.00576 0.000001000.00000 179 D99 -0.01738 0.06188 0.000001000.00000 180 D100 0.02039 -0.06368 0.000001000.00000 RFO step: Lambda0=1.565562844D-03 Lambda=-8.48230773D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03611738 RMS(Int)= 0.00896713 Iteration 2 RMS(Cart)= 0.00590982 RMS(Int)= 0.00187301 Iteration 3 RMS(Cart)= 0.00011141 RMS(Int)= 0.00186921 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00186921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88752 -0.00418 0.00000 -0.00777 -0.00968 2.87784 R2 2.82856 -0.00615 0.00000 -0.00456 -0.00478 2.82378 R3 2.13244 -0.00221 0.00000 -0.00292 -0.00292 2.12952 R4 2.12301 -0.00091 0.00000 -0.00482 -0.00490 2.11811 R5 2.82851 -0.00613 0.00000 -0.00426 -0.00447 2.82404 R6 2.13242 -0.00221 0.00000 -0.00292 -0.00292 2.12950 R7 2.12298 -0.00090 0.00000 -0.00458 -0.00461 2.11837 R8 2.67163 -0.01259 0.00000 -0.00736 -0.00645 2.66518 R9 4.04015 -0.00871 0.00000 -0.02255 -0.02270 4.01744 R10 2.08870 -0.00232 0.00000 -0.00353 -0.00353 2.08517 R11 2.65430 -0.01401 0.00000 -0.01735 -0.01535 2.63894 R12 2.08777 -0.00341 0.00000 -0.00478 -0.00478 2.08298 R13 2.67161 -0.01258 0.00000 -0.00741 -0.00646 2.66515 R14 2.08776 -0.00341 0.00000 -0.00479 -0.00479 2.08298 R15 4.04047 -0.00871 0.00000 -0.02180 -0.02180 4.01867 R16 2.08868 -0.00232 0.00000 -0.00352 -0.00352 2.08516 R17 2.64846 0.01898 0.00000 0.00265 0.00251 2.65097 R18 2.80268 0.00900 0.00000 0.01312 0.01309 2.81577 R19 2.06536 0.00005 0.00000 -0.00178 -0.00167 2.06368 R20 2.80274 0.00899 0.00000 0.01311 0.01311 2.81585 R21 2.06543 0.00003 0.00000 -0.00203 -0.00187 2.06356 R22 2.64047 0.01444 0.00000 0.00258 0.00263 2.64310 R23 2.30000 0.01206 0.00000 0.00182 0.00182 2.30181 R24 2.64050 0.01443 0.00000 0.00261 0.00263 2.64313 R25 2.30000 0.01206 0.00000 0.00182 0.00182 2.30182 R26 4.27588 -0.00034 0.00000 0.11778 0.11737 4.39325 R27 4.27525 -0.00033 0.00000 0.11239 0.11211 4.38736 A1 1.97669 -0.00045 0.00000 0.00230 0.00220 1.97889 A2 1.90244 -0.00140 0.00000 -0.00014 -0.00001 1.90243 A3 1.91960 0.00201 0.00000 -0.00444 -0.00496 1.91464 A4 1.88251 0.00042 0.00000 -0.00873 -0.00877 1.87374 A5 1.91588 -0.00034 0.00000 0.01416 0.01463 1.93050 A6 1.86284 -0.00029 0.00000 -0.00374 -0.00369 1.85915 A7 1.97672 -0.00045 0.00000 0.00237 0.00233 1.97905 A8 1.90245 -0.00140 0.00000 -0.00011 0.00000 1.90245 A9 1.91966 0.00201 0.00000 -0.00491 -0.00553 1.91414 A10 1.88260 0.00042 0.00000 -0.00864 -0.00873 1.87387 A11 1.91560 -0.00034 0.00000 0.01506 0.01553 1.93114 A12 1.86294 -0.00029 0.00000 -0.00439 -0.00426 1.85868 A13 2.07972 -0.00172 0.00000 0.00078 0.00170 2.08142 A14 1.66996 0.00282 0.00000 0.00643 0.00645 1.67641 A15 2.03310 -0.00053 0.00000 -0.00174 -0.00257 2.03053 A16 1.72178 -0.00115 0.00000 -0.02103 -0.02042 1.70135 A17 2.07239 0.00239 0.00000 0.02600 0.02426 2.09665 A18 1.73536 -0.00202 0.00000 -0.03972 -0.03979 1.69557 A19 2.05069 0.00301 0.00000 0.00537 0.00426 2.05495 A20 2.08970 -0.00015 0.00000 0.02904 0.01711 2.10681 A21 2.10040 -0.00166 0.00000 0.03059 0.01865 2.11904 A22 2.05071 0.00301 0.00000 0.00521 0.00410 2.05481 A23 2.10039 -0.00166 0.00000 0.03068 0.01869 2.11908 A24 2.08972 -0.00016 0.00000 0.02921 0.01723 2.10695 A25 2.07968 -0.00172 0.00000 0.00003 0.00098 2.08066 A26 1.66995 0.00282 0.00000 0.00715 0.00717 1.67712 A27 2.03316 -0.00053 0.00000 -0.00148 -0.00232 2.03085 A28 1.72174 -0.00115 0.00000 -0.02064 -0.02004 1.70170 A29 2.07242 0.00239 0.00000 0.02611 0.02437 2.09679 A30 1.73533 -0.00202 0.00000 -0.04002 -0.04005 1.69528 A31 1.88179 -0.00325 0.00000 0.00174 0.00141 1.88320 A32 1.73414 0.00078 0.00000 -0.02609 -0.02601 1.70813 A33 1.57662 0.00134 0.00000 0.00855 0.00786 1.58448 A34 1.85953 0.00165 0.00000 -0.00336 -0.00307 1.85647 A35 2.18465 0.00055 0.00000 0.03654 0.03663 2.22127 A36 2.11597 -0.00178 0.00000 -0.02796 -0.02837 2.08760 A37 1.88180 -0.00325 0.00000 0.00133 0.00108 1.88288 A38 1.73441 0.00077 0.00000 -0.02497 -0.02487 1.70954 A39 1.57681 0.00134 0.00000 0.00701 0.00624 1.58305 A40 1.85946 0.00166 0.00000 -0.00321 -0.00295 1.85651 A41 2.18460 0.00055 0.00000 0.03686 0.03702 2.22162 A42 2.11585 -0.00178 0.00000 -0.02788 -0.02832 2.08753 A43 1.91409 -0.00444 0.00000 0.00468 0.00376 1.91785 A44 2.33242 0.00375 0.00000 -0.00149 -0.00324 2.32918 A45 2.03281 0.00098 0.00000 0.00508 0.00333 2.03613 A46 1.91407 -0.00444 0.00000 0.00470 0.00376 1.91783 A47 2.33246 0.00374 0.00000 -0.00154 -0.00324 2.32922 A48 2.03280 0.00098 0.00000 0.00502 0.00332 2.03612 A49 1.86700 0.00623 0.00000 -0.00744 -0.00666 1.86034 A50 1.74106 -0.00027 0.00000 -0.02589 -0.02631 1.71476 A51 1.74158 -0.00029 0.00000 -0.02407 -0.02465 1.71693 A52 1.80471 -0.00182 0.00000 -0.03838 -0.03796 1.76675 A53 1.80432 -0.00181 0.00000 -0.03989 -0.03959 1.76473 D1 0.00020 0.00000 0.00000 0.00412 0.00415 0.00435 D2 2.09593 -0.00073 0.00000 -0.00536 -0.00539 2.09054 D3 -2.15037 -0.00075 0.00000 -0.01351 -0.01363 -2.16400 D4 -2.09541 0.00073 0.00000 0.01377 0.01383 -2.08157 D5 0.00033 0.00000 0.00000 0.00430 0.00429 0.00462 D6 2.03721 -0.00002 0.00000 -0.00386 -0.00395 2.03327 D7 2.15105 0.00075 0.00000 0.02088 0.02108 2.17213 D8 -2.03640 0.00001 0.00000 0.01140 0.01154 -2.02486 D9 0.00049 0.00000 0.00000 0.00325 0.00330 0.00378 D10 -0.61781 0.00242 0.00000 0.01132 0.01066 -0.60715 D11 1.18356 0.00236 0.00000 -0.00852 -0.00826 1.17530 D12 2.99002 0.00145 0.00000 -0.05060 -0.05047 2.93954 D13 1.48912 0.00067 0.00000 0.00656 0.00599 1.49510 D14 -2.99270 0.00061 0.00000 -0.01328 -0.01293 -3.00563 D15 -1.18624 -0.00030 0.00000 -0.05536 -0.05515 -1.24139 D16 -2.77072 0.00038 0.00000 0.00481 0.00443 -2.76629 D17 -0.96935 0.00032 0.00000 -0.01503 -0.01449 -0.98384 D18 0.83711 -0.00059 0.00000 -0.05711 -0.05671 0.78040 D19 -1.59504 -0.00201 0.00000 -0.02347 -0.02340 -1.61844 D20 0.59104 -0.00141 0.00000 -0.01373 -0.01379 0.57725 D21 2.62679 -0.00125 0.00000 -0.01879 -0.01867 2.60812 D22 0.61754 -0.00242 0.00000 -0.01745 -0.01684 0.60070 D23 -1.18389 -0.00236 0.00000 0.00311 0.00279 -1.18110 D24 -2.99039 -0.00145 0.00000 0.04529 0.04515 -2.94524 D25 -1.48948 -0.00067 0.00000 -0.01283 -0.01228 -1.50176 D26 2.99228 -0.00061 0.00000 0.00772 0.00735 2.99962 D27 1.18578 0.00030 0.00000 0.04991 0.04970 1.23549 D28 2.77034 -0.00038 0.00000 -0.01084 -0.01056 2.75979 D29 0.96891 -0.00032 0.00000 0.00972 0.00907 0.97798 D30 -0.83758 0.00059 0.00000 0.05190 0.05143 -0.78615 D31 1.59529 0.00201 0.00000 0.03025 0.03017 1.62547 D32 -0.59068 0.00142 0.00000 0.02013 0.02015 -0.57053 D33 -2.62644 0.00125 0.00000 0.02498 0.02484 -2.60160 D34 -0.64331 0.00124 0.00000 0.01419 0.01395 -0.62936 D35 2.80576 -0.00268 0.00000 -0.22015 -0.22040 2.58536 D36 1.12840 0.00340 0.00000 0.00934 0.00973 1.13813 D37 -1.70572 -0.00052 0.00000 -0.22500 -0.22462 -1.93034 D38 2.97510 0.00106 0.00000 -0.04239 -0.04299 2.93210 D39 0.14098 -0.00286 0.00000 -0.27672 -0.27734 -0.13636 D40 1.10530 0.00022 0.00000 -0.00756 -0.00747 1.09784 D41 3.04022 0.00137 0.00000 -0.02083 -0.02034 3.01988 D42 -1.11771 -0.00010 0.00000 -0.05060 -0.05052 -1.16823 D43 -1.00116 0.00156 0.00000 -0.00556 -0.00652 -1.00768 D44 0.93375 0.00272 0.00000 -0.01882 -0.01939 0.91437 D45 3.05901 0.00125 0.00000 -0.04859 -0.04957 3.00944 D46 -3.11680 -0.00006 0.00000 -0.01581 -0.01638 -3.13318 D47 -1.18188 0.00109 0.00000 -0.02907 -0.02925 -1.21114 D48 0.94338 -0.00037 0.00000 -0.05884 -0.05944 0.88394 D49 0.00007 0.00000 0.00000 0.00100 0.00102 0.00109 D50 -2.83217 -0.00422 0.00000 -0.23496 -0.23521 -3.06738 D51 2.83222 0.00423 0.00000 0.23651 0.23680 3.06902 D52 -0.00002 0.00000 0.00000 0.00056 0.00057 0.00054 D53 0.64329 -0.00123 0.00000 -0.01355 -0.01330 0.63000 D54 -1.12836 -0.00340 0.00000 -0.00958 -0.00998 -1.13834 D55 -2.97501 -0.00105 0.00000 0.04222 0.04279 -2.93222 D56 -2.80568 0.00268 0.00000 0.22122 0.22150 -2.58418 D57 1.70585 0.00052 0.00000 0.22518 0.22482 1.93067 D58 -0.14079 0.00286 0.00000 0.27698 0.27759 0.13679 D59 -1.10550 -0.00022 0.00000 0.00391 0.00379 -1.10171 D60 -3.04039 -0.00137 0.00000 0.01768 0.01715 -3.02324 D61 1.11748 0.00010 0.00000 0.04733 0.04721 1.16469 D62 1.00091 -0.00156 0.00000 0.00138 0.00234 1.00324 D63 -0.93398 -0.00271 0.00000 0.01515 0.01569 -0.91829 D64 -3.05929 -0.00124 0.00000 0.04480 0.04575 -3.01354 D65 3.11655 0.00006 0.00000 0.01178 0.01235 3.12891 D66 1.18167 -0.00109 0.00000 0.02554 0.02571 1.20737 D67 -0.94365 0.00038 0.00000 0.05519 0.05577 -0.88788 D68 0.00014 0.00000 0.00000 0.00248 0.00250 0.00264 D69 -1.84813 -0.00026 0.00000 0.03136 0.03119 -1.81695 D70 1.80734 -0.00056 0.00000 0.03126 0.03104 1.83838 D71 1.84814 0.00026 0.00000 -0.02756 -0.02739 1.82075 D72 -0.00014 0.00000 0.00000 0.00132 0.00130 0.00116 D73 -2.62785 -0.00030 0.00000 0.00122 0.00116 -2.62669 D74 -1.80683 0.00056 0.00000 -0.02850 -0.02834 -1.83517 D75 2.62808 0.00030 0.00000 0.00039 0.00035 2.62843 D76 0.00037 0.00000 0.00000 0.00028 0.00021 0.00058 D77 1.86901 0.00011 0.00000 -0.02873 -0.02870 1.84032 D78 -1.17191 -0.00353 0.00000 -0.13557 -0.13549 -1.30740 D79 -0.08347 0.00285 0.00000 -0.01954 -0.01954 -0.10300 D80 -3.12439 -0.00079 0.00000 -0.12638 -0.12633 3.03246 D81 -2.73631 0.00179 0.00000 -0.04137 -0.04119 -2.77750 D82 0.50595 -0.00186 0.00000 -0.14821 -0.14798 0.35797 D83 -0.66055 0.00141 0.00000 -0.02180 -0.02121 -0.68176 D84 1.29838 -0.00150 0.00000 -0.00232 -0.00146 1.29692 D85 -2.42631 -0.00011 0.00000 0.00711 0.00773 -2.41858 D86 -1.86887 -0.00012 0.00000 0.02644 0.02636 -1.84251 D87 1.17192 0.00353 0.00000 0.13423 0.13410 1.30602 D88 0.08371 -0.00286 0.00000 0.01728 0.01730 0.10100 D89 3.12449 0.00079 0.00000 0.12507 0.12503 -3.03366 D90 2.73609 -0.00179 0.00000 0.04021 0.04008 2.77617 D91 -0.50631 0.00186 0.00000 0.14800 0.14782 -0.35849 D92 0.66071 -0.00140 0.00000 0.02707 0.02632 0.68703 D93 -1.29836 0.00150 0.00000 0.00917 0.00821 -1.29016 D94 2.42688 0.00011 0.00000 -0.00148 -0.00225 2.42464 D95 -0.13496 0.00412 0.00000 -0.02886 -0.02887 -0.16383 D96 3.08809 0.00092 0.00000 -0.11553 -0.11595 2.97214 D97 0.13487 -0.00411 0.00000 0.02970 0.02970 0.16457 D98 -3.08806 -0.00092 0.00000 0.11560 0.11601 -2.97205 D99 0.31944 -0.00091 0.00000 0.03528 0.03509 0.35453 D100 -0.31976 0.00090 0.00000 -0.04531 -0.04497 -0.36473 Item Value Threshold Converged? Maximum Force 0.018982 0.000450 NO RMS Force 0.003758 0.000300 NO Maximum Displacement 0.237073 0.001800 NO RMS Displacement 0.040279 0.001200 NO Predicted change in Energy=-5.141969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.377781 -0.762431 -0.563322 2 6 0 2.376561 0.760449 -0.567131 3 6 0 1.266981 1.354879 0.238333 4 6 0 0.839256 0.699498 1.411627 5 6 0 0.837909 -0.696969 1.412419 6 6 0 1.265675 -1.354331 0.240266 7 6 0 -0.306303 -0.700563 -1.034039 8 6 0 -0.307200 0.702271 -1.032760 9 6 0 -1.451565 1.120722 -0.175039 10 6 0 -1.451105 -1.121975 -0.178432 11 8 0 -2.031723 -0.001645 0.424947 12 8 0 -1.953494 -2.201951 0.076419 13 8 0 -1.954312 2.199740 0.083134 14 1 0 3.346108 -1.127449 -0.117239 15 1 0 2.348904 -1.142946 -1.617217 16 1 0 3.346335 1.129246 -0.127370 17 1 0 2.343080 1.135150 -1.623118 18 1 0 1.100599 2.438971 0.117464 19 1 0 0.453759 1.274851 2.269155 20 1 0 0.450846 -1.270630 2.270369 21 1 0 1.097551 -2.438236 0.120214 22 1 0 0.044149 -1.360926 -1.830084 23 1 0 0.041834 1.364791 -1.827543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522886 0.000000 3 C 2.521811 1.494419 0.000000 4 C 2.899089 2.506492 1.410351 0.000000 5 C 2.505802 2.900023 2.402636 1.396468 0.000000 6 C 1.494281 2.521557 2.709211 2.402526 1.410337 7 C 2.725749 3.090359 2.884267 3.042000 2.700813 8 C 3.094325 2.724476 2.125939 2.699888 3.041059 9 C 4.284964 3.864981 2.759746 2.818297 3.326516 10 C 3.864942 4.283181 3.700877 3.330436 2.819755 11 O 4.582487 4.582354 3.571614 3.115712 3.113416 12 O 4.608842 5.285768 4.800908 4.242717 3.441191 13 O 5.287665 4.609867 3.333858 3.437971 4.237265 14 H 1.126892 2.169466 3.257476 3.458247 2.969213 15 H 1.120857 2.174019 3.294352 3.853250 3.414776 16 H 2.169469 1.126881 2.123290 2.972984 3.463844 17 H 2.173749 1.120995 2.161312 3.414814 3.851841 18 H 3.513351 2.216796 1.103425 2.183786 3.402944 19 H 3.984382 3.465010 2.189057 1.102267 2.183951 20 H 3.464268 3.985608 3.418852 2.183966 1.102263 21 H 2.216874 3.512819 3.798734 3.402917 2.183854 22 H 2.721896 3.396385 3.626192 3.922529 3.403633 23 H 3.402937 2.721180 2.401859 3.401576 3.921982 6 7 8 9 10 6 C 0.000000 7 C 2.126589 0.000000 8 C 2.885159 1.402835 0.000000 9 C 3.698886 2.316589 1.490086 0.000000 10 C 2.758658 1.490042 2.316521 2.242699 0.000000 11 O 3.568851 2.365206 2.365245 1.398669 1.398685 12 O 3.332920 2.490084 3.517821 3.369766 1.218069 13 O 4.798378 3.517922 2.490103 1.218068 3.369781 14 H 2.123083 3.789836 4.187208 5.298611 4.797607 15 H 2.160628 2.754255 3.286534 4.652702 4.063326 16 H 3.260744 4.184736 3.788186 4.798144 5.299626 17 H 3.290974 3.276597 2.749525 4.061584 4.645166 18 H 3.798877 3.627948 2.514168 2.887365 4.390795 19 H 3.418800 3.923143 3.436502 3.102918 3.919689 20 H 2.189126 3.437640 3.921433 3.913790 3.104214 21 H 1.103417 2.514481 3.628424 4.387636 2.883988 22 H 2.403855 1.092054 2.239633 3.336901 2.240723 23 H 3.628670 2.239762 1.091988 2.240665 3.336531 11 12 13 14 15 11 O 0.000000 12 O 2.229112 0.000000 13 O 2.229109 4.401697 0.000000 14 H 5.521092 5.410899 6.261373 0.000000 15 H 4.966175 4.743471 5.708101 1.801275 0.000000 16 H 5.523357 6.263113 5.411758 2.256718 2.894369 17 H 4.962436 5.699580 4.744705 2.897083 2.278111 18 H 3.982787 5.555837 3.064457 4.220989 4.171032 19 H 3.347860 4.763519 3.381259 4.453268 4.953908 20 H 3.343509 3.385502 4.755234 3.755491 4.328078 21 H 3.977712 3.060494 5.552123 2.613533 2.502465 22 H 3.352917 2.886633 4.509168 3.727101 2.324806 23 H 3.352685 4.508664 2.886595 4.478240 3.414023 16 17 18 19 20 16 H 0.000000 17 H 1.801060 0.000000 18 H 2.611254 2.504662 0.000000 19 H 3.759192 4.328838 2.530484 0.000000 20 H 4.460092 4.952532 4.338009 2.545484 0.000000 21 H 4.224365 4.166490 4.877209 4.338137 2.530750 22 H 4.472653 3.399752 4.398664 4.890691 4.121562 23 H 3.723681 2.321693 2.461280 4.118338 4.889338 21 22 23 21 H 0.000000 22 H 2.464532 0.000000 23 H 4.401285 2.725719 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400095 0.763720 -0.480925 2 6 0 -2.399579 -0.759155 -0.486701 3 6 0 -1.260630 -1.354965 0.275594 4 6 0 -0.788724 -0.701219 1.432750 5 6 0 -0.786835 0.695246 1.435254 6 6 0 -1.258260 1.354239 0.280898 7 6 0 0.264305 0.701598 -1.052607 8 6 0 0.264735 -0.701237 -1.053134 9 6 0 1.440478 -1.121147 -0.239709 10 6 0 1.440713 1.121552 -0.240249 11 8 0 2.043261 0.000268 0.339388 12 8 0 1.952751 2.201042 -0.003162 13 8 0 1.952209 -2.200655 -0.002042 14 1 0 -3.350777 1.128477 0.001819 15 1 0 -2.410844 1.145570 -1.534679 16 1 0 -3.352214 -1.128204 -0.011148 17 1 0 -2.406081 -1.132518 -1.543672 18 1 0 -1.099323 -2.438955 0.147167 19 1 0 -0.371373 -1.277788 2.274402 20 1 0 -0.367482 1.267689 2.278722 21 1 0 -1.094385 2.438243 0.155961 22 1 0 -0.115676 1.363087 -1.834035 23 1 0 -0.114265 -1.362631 -1.835026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2654746 0.8774501 0.6666042 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 470.5810507651 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000506 -0.000256 0.000150 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.490300476092E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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 -0.001049674 -0.000351803 0.003136596 2 6 -0.000969717 0.000389733 0.003142644 3 6 -0.009554279 -0.006655763 -0.004664467 4 6 0.008097694 -0.008548799 -0.001400014 5 6 0.008137303 0.008536373 -0.001376234 6 6 -0.009608937 0.006609780 -0.004603105 7 6 0.007605630 -0.019308621 0.005836862 8 6 0.007686059 0.019297576 0.005954298 9 6 0.005298872 0.010653053 -0.002061322 10 6 0.005391587 -0.010663188 -0.001998712 11 8 -0.008826143 0.000009801 -0.000661632 12 8 -0.003729247 -0.007780984 0.003254689 13 8 -0.003718479 0.007768365 0.003293885 14 1 -0.000443193 -0.000033079 -0.000310351 15 1 -0.001064779 -0.000955896 -0.000239565 16 1 -0.000447802 0.000017202 -0.000282162 17 1 -0.001124511 0.000991933 -0.000142732 18 1 0.001326504 -0.000680183 0.001872762 19 1 -0.002362250 -0.001654666 -0.003046318 20 1 -0.002360576 0.001658150 -0.003052412 21 1 0.001317235 0.000682867 0.001866363 22 1 0.000219461 0.001056414 -0.002211019 23 1 0.000179244 -0.001038265 -0.002308053 ------------------------------------------------------------------- Cartesian Forces: Max 0.019308621 RMS 0.005588443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018470518 RMS 0.002820545 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 4 6 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07156 0.00578 0.00703 0.00980 0.01242 Eigenvalues --- 0.01710 0.01721 0.01938 0.02095 0.02543 Eigenvalues --- 0.02633 0.02931 0.03224 0.03266 0.03478 Eigenvalues --- 0.03687 0.03874 0.04403 0.04849 0.05066 Eigenvalues --- 0.05549 0.06049 0.06088 0.06756 0.06842 Eigenvalues --- 0.07372 0.08086 0.08260 0.09252 0.09409 Eigenvalues --- 0.09759 0.10641 0.11254 0.13956 0.15933 Eigenvalues --- 0.15942 0.17337 0.21055 0.23763 0.23890 Eigenvalues --- 0.24308 0.24999 0.26907 0.30501 0.30540 Eigenvalues --- 0.30911 0.32308 0.32366 0.32743 0.32776 Eigenvalues --- 0.32891 0.33309 0.33373 0.33524 0.34459 Eigenvalues --- 0.34795 0.35894 0.40096 0.43240 0.44575 Eigenvalues --- 0.52777 0.99590 1.016321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R15 R17 D73 D82 1 0.55208 0.55182 -0.14209 -0.13420 -0.13385 D91 D75 R11 D56 D35 1 0.13383 0.13369 0.12620 -0.11375 0.11352 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.07759 0.01690 -0.01259 -0.07156 2 R2 -0.04017 -0.00141 -0.00025 0.00578 3 R3 0.06294 0.00148 0.00518 0.00703 4 R4 0.05598 -0.00011 -0.00001 0.00980 5 R5 -0.03995 -0.00146 -0.00002 0.01242 6 R6 0.06294 0.00148 -0.00056 0.01710 7 R7 0.05620 -0.00010 -0.00443 0.01721 8 R8 0.05353 -0.09370 -0.00001 0.01938 9 R9 -0.39079 0.55208 0.00094 0.02095 10 R10 0.03719 -0.00160 0.00002 0.02543 11 R11 -0.02330 0.12620 0.00144 0.02633 12 R12 0.03347 0.00437 0.00003 0.02931 13 R13 0.05364 -0.09371 -0.00284 0.03224 14 R14 0.03346 0.00437 0.00009 0.03266 15 R15 -0.39007 0.55182 0.00003 0.03478 16 R16 0.03718 -0.00160 0.00255 0.03687 17 R17 0.03714 -0.14209 -0.00122 0.03874 18 R18 0.02537 0.00266 0.00000 0.04403 19 R19 0.02683 -0.00651 -0.00004 0.04849 20 R20 0.02540 0.00263 -0.00077 0.05066 21 R21 0.02679 -0.00657 -0.00048 0.05549 22 R22 -0.00068 -0.01379 0.00001 0.06049 23 R23 0.03634 -0.00922 0.00040 0.06088 24 R24 -0.00073 -0.01378 0.00001 0.06756 25 R25 0.03634 -0.00922 0.00082 0.06842 26 R26 -0.03935 0.05955 0.00002 0.07372 27 R27 -0.04319 0.06013 -0.00002 0.08086 28 A1 0.00828 0.01703 0.00100 0.08260 29 A2 -0.00434 -0.00784 -0.00004 0.09252 30 A3 -0.03048 0.00195 -0.00022 0.09409 31 A4 0.00933 -0.02328 -0.00099 0.09759 32 A5 0.00070 0.00942 0.00031 0.10641 33 A6 0.01821 0.00090 0.00001 0.11254 34 A7 0.00871 0.01671 -0.00001 0.13956 35 A8 -0.00438 -0.00778 0.00003 0.15933 36 A9 -0.03113 0.00217 0.00077 0.15942 37 A10 0.00917 -0.02321 -0.00002 0.17337 38 A11 0.00142 0.00940 0.00546 0.21055 39 A12 0.01788 0.00091 0.00508 0.23763 40 A13 -0.01567 0.02981 0.00003 0.23890 41 A14 0.04658 -0.06768 -0.00095 0.24308 42 A15 -0.00665 0.00229 0.00000 0.24999 43 A16 -0.01874 -0.02024 0.00215 0.26907 44 A17 0.01724 0.01176 0.00021 0.30501 45 A18 -0.01449 -0.02053 0.00114 0.30540 46 A19 -0.01946 0.01363 0.00001 0.30911 47 A20 0.00292 0.01530 0.00715 0.32308 48 A21 0.03056 -0.02931 0.00207 0.32366 49 A22 -0.01950 0.01360 -0.00001 0.32743 50 A23 0.03052 -0.02929 0.00002 0.32776 51 A24 0.00293 0.01531 0.00169 0.32891 52 A25 -0.01629 0.03003 0.00179 0.33309 53 A26 0.04714 -0.06772 0.00000 0.33373 54 A27 -0.00636 0.00218 -0.00001 0.33524 55 A28 -0.01836 -0.02041 0.00534 0.34459 56 A29 0.01727 0.01182 0.00000 0.34795 57 A30 -0.01471 -0.02051 -0.01072 0.35894 58 A31 0.01810 -0.01232 0.00738 0.40096 59 A32 0.01915 -0.03672 0.00261 0.43240 60 A33 0.04056 -0.07516 0.00000 0.44575 61 A34 -0.02419 0.01691 0.02525 0.52777 62 A35 -0.00420 0.03425 0.00001 0.99590 63 A36 -0.01275 0.01406 0.01540 1.01632 64 A37 0.01784 -0.01221 0.000001000.00000 65 A38 0.02016 -0.03704 0.000001000.00000 66 A39 0.03898 -0.07472 0.000001000.00000 67 A40 -0.02418 0.01694 0.000001000.00000 68 A41 -0.00364 0.03394 0.000001000.00000 69 A42 -0.01270 0.01410 0.000001000.00000 70 A43 0.04962 -0.00478 0.000001000.00000 71 A44 0.05526 -0.00756 0.000001000.00000 72 A45 -0.10498 0.01220 0.000001000.00000 73 A46 0.04959 -0.00475 0.000001000.00000 74 A47 0.05527 -0.00756 0.000001000.00000 75 A48 -0.10494 0.01217 0.000001000.00000 76 A49 -0.04944 -0.01712 0.000001000.00000 77 A50 -0.06044 0.06391 0.000001000.00000 78 A51 -0.05946 0.06375 0.000001000.00000 79 A52 -0.05284 0.05480 0.000001000.00000 80 A53 -0.05420 0.05489 0.000001000.00000 81 D1 0.00353 -0.00083 0.000001000.00000 82 D2 0.01767 -0.02484 0.000001000.00000 83 D3 0.01921 -0.02695 0.000001000.00000 84 D4 -0.01057 0.02310 0.000001000.00000 85 D5 0.00357 -0.00091 0.000001000.00000 86 D6 0.00511 -0.00302 0.000001000.00000 87 D7 -0.01288 0.02538 0.000001000.00000 88 D8 0.00126 0.00138 0.000001000.00000 89 D9 0.00280 -0.00074 0.000001000.00000 90 D10 -0.05192 0.10139 0.000001000.00000 91 D11 -0.04907 0.04414 0.000001000.00000 92 D12 -0.04228 -0.01430 0.000001000.00000 93 D13 -0.04584 0.08613 0.000001000.00000 94 D14 -0.04299 0.02888 0.000001000.00000 95 D15 -0.03621 -0.02955 0.000001000.00000 96 D16 -0.01845 0.07894 0.000001000.00000 97 D17 -0.01560 0.02170 0.000001000.00000 98 D18 -0.00881 -0.03674 0.000001000.00000 99 D19 -0.04987 0.03105 0.000001000.00000 100 D20 -0.06073 0.06105 0.000001000.00000 101 D21 -0.03897 0.03880 0.000001000.00000 102 D22 0.04675 -0.10012 0.000001000.00000 103 D23 0.04449 -0.04297 0.000001000.00000 104 D24 0.03782 0.01541 0.000001000.00000 105 D25 0.04057 -0.08478 0.000001000.00000 106 D26 0.03831 -0.02763 0.000001000.00000 107 D27 0.03164 0.03075 0.000001000.00000 108 D28 0.01327 -0.07761 0.000001000.00000 109 D29 0.01101 -0.02046 0.000001000.00000 110 D30 0.00434 0.03791 0.000001000.00000 111 D31 0.05573 -0.03253 0.000001000.00000 112 D32 0.06604 -0.06227 0.000001000.00000 113 D33 0.04427 -0.04009 0.000001000.00000 114 D34 -0.04169 0.10648 0.000001000.00000 115 D35 -0.25757 0.11352 0.000001000.00000 116 D36 -0.00214 0.02237 0.000001000.00000 117 D37 -0.21802 0.02942 0.000001000.00000 118 D38 -0.02645 -0.01150 0.000001000.00000 119 D39 -0.24233 -0.00446 0.000001000.00000 120 D40 -0.03536 0.01362 0.000001000.00000 121 D41 -0.04885 0.01410 0.000001000.00000 122 D42 -0.05326 0.01231 0.000001000.00000 123 D43 -0.02551 0.00161 0.000001000.00000 124 D44 -0.03900 0.00209 0.000001000.00000 125 D45 -0.04340 0.00030 0.000001000.00000 126 D46 -0.03568 -0.00115 0.000001000.00000 127 D47 -0.04917 -0.00067 0.000001000.00000 128 D48 -0.05358 -0.00246 0.000001000.00000 129 D49 0.00084 -0.00023 0.000001000.00000 130 D50 -0.21579 0.00507 0.000001000.00000 131 D51 0.21707 -0.00534 0.000001000.00000 132 D52 0.00045 -0.00004 0.000001000.00000 133 D53 0.04222 -0.10653 0.000001000.00000 134 D54 0.00195 -0.02239 0.000001000.00000 135 D55 0.02627 0.01155 0.000001000.00000 136 D56 0.25850 -0.11375 0.000001000.00000 137 D57 0.21822 -0.02961 0.000001000.00000 138 D58 0.24255 0.00433 0.000001000.00000 139 D59 0.03237 -0.01300 0.000001000.00000 140 D60 0.04623 -0.01357 0.000001000.00000 141 D61 0.05053 -0.01171 0.000001000.00000 142 D62 0.02210 -0.00087 0.000001000.00000 143 D63 0.03596 -0.00144 0.000001000.00000 144 D64 0.04025 0.00042 0.000001000.00000 145 D65 0.03234 0.00192 0.000001000.00000 146 D66 0.04620 0.00135 0.000001000.00000 147 D67 0.05050 0.00321 0.000001000.00000 148 D68 0.00219 -0.00066 0.000001000.00000 149 D69 -0.01739 0.03859 0.000001000.00000 150 D70 0.06919 -0.09526 0.000001000.00000 151 D71 0.02073 -0.03960 0.000001000.00000 152 D72 0.00115 -0.00036 0.000001000.00000 153 D73 0.08773 -0.13420 0.000001000.00000 154 D74 -0.06693 0.09444 0.000001000.00000 155 D75 -0.08651 0.13369 0.000001000.00000 156 D76 0.00008 -0.00015 0.000001000.00000 157 D77 0.02139 0.00034 0.000001000.00000 158 D78 0.00250 -0.02745 0.000001000.00000 159 D79 0.00123 0.02270 0.000001000.00000 160 D80 -0.01766 -0.00509 0.000001000.00000 161 D81 0.07742 -0.10606 0.000001000.00000 162 D82 0.05853 -0.13385 0.000001000.00000 163 D83 -0.04051 0.01666 0.000001000.00000 164 D84 0.01548 -0.05037 0.000001000.00000 165 D85 -0.08472 0.10104 0.000001000.00000 166 D86 -0.02353 0.00026 0.000001000.00000 167 D87 -0.00367 0.02778 0.000001000.00000 168 D88 -0.00329 -0.02209 0.000001000.00000 169 D89 0.01656 0.00543 0.000001000.00000 170 D90 -0.07831 0.10631 0.000001000.00000 171 D91 -0.05845 0.13383 0.000001000.00000 172 D92 0.04495 -0.01793 0.000001000.00000 173 D93 -0.00956 0.04874 0.000001000.00000 174 D94 0.08941 -0.10241 0.000001000.00000 175 D95 0.00837 0.03884 0.000001000.00000 176 D96 -0.00717 0.01641 0.000001000.00000 177 D97 -0.00759 -0.03910 0.000001000.00000 178 D98 0.00723 -0.01646 0.000001000.00000 179 D99 0.01631 0.05018 0.000001000.00000 180 D100 -0.02434 -0.04851 0.000001000.00000 RFO step: Lambda0=2.149572446D-03 Lambda=-5.91329507D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02952512 RMS(Int)= 0.00140208 Iteration 2 RMS(Cart)= 0.00159417 RMS(Int)= 0.00052585 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00052584 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87784 -0.00034 0.00000 0.00461 0.00492 2.88276 R2 2.82378 -0.00352 0.00000 -0.00710 -0.00700 2.81678 R3 2.12952 -0.00049 0.00000 0.00090 0.00090 2.13041 R4 2.11811 0.00060 0.00000 0.00348 0.00337 2.12148 R5 2.82404 -0.00359 0.00000 -0.00725 -0.00714 2.81690 R6 2.12950 -0.00049 0.00000 0.00090 0.00090 2.13040 R7 2.11837 0.00055 0.00000 0.00338 0.00327 2.12164 R8 2.66518 -0.00518 0.00000 -0.03305 -0.03308 2.63210 R9 4.01744 -0.00717 0.00000 0.08740 0.08740 4.10485 R10 2.08517 -0.00107 0.00000 -0.00154 -0.00154 2.08363 R11 2.63894 -0.00965 0.00000 0.00242 0.00237 2.64131 R12 2.08298 -0.00241 0.00000 -0.00372 -0.00372 2.07926 R13 2.66515 -0.00518 0.00000 -0.03305 -0.03307 2.63208 R14 2.08298 -0.00241 0.00000 -0.00372 -0.00372 2.07925 R15 4.01867 -0.00720 0.00000 0.08699 0.08700 4.10567 R16 2.08516 -0.00107 0.00000 -0.00154 -0.00154 2.08362 R17 2.65097 0.01847 0.00000 0.01496 0.01462 2.66559 R18 2.81577 0.00446 0.00000 0.00239 0.00237 2.81814 R19 2.06368 0.00039 0.00000 0.00190 0.00197 2.06566 R20 2.81585 0.00447 0.00000 0.00236 0.00234 2.81819 R21 2.06356 0.00044 0.00000 0.00193 0.00201 2.06557 R22 2.64310 0.01136 0.00000 0.02212 0.02219 2.66529 R23 2.30181 0.00911 0.00000 0.00617 0.00617 2.30799 R24 2.64313 0.01137 0.00000 0.02213 0.02219 2.66533 R25 2.30182 0.00912 0.00000 0.00617 0.00617 2.30799 R26 4.39325 -0.00107 0.00000 -0.09057 -0.09062 4.30263 R27 4.38736 -0.00106 0.00000 -0.08968 -0.08973 4.29764 A1 1.97889 -0.00036 0.00000 0.00320 0.00289 1.98178 A2 1.90243 -0.00088 0.00000 -0.00052 -0.00036 1.90207 A3 1.91464 0.00161 0.00000 0.00348 0.00353 1.91818 A4 1.87374 0.00051 0.00000 -0.00206 -0.00204 1.87171 A5 1.93050 -0.00068 0.00000 -0.00437 -0.00423 1.92627 A6 1.85915 -0.00025 0.00000 -0.00001 -0.00007 1.85908 A7 1.97905 -0.00035 0.00000 0.00311 0.00282 1.98188 A8 1.90245 -0.00088 0.00000 -0.00047 -0.00032 1.90213 A9 1.91414 0.00162 0.00000 0.00364 0.00368 1.91782 A10 1.87387 0.00051 0.00000 -0.00204 -0.00201 1.87186 A11 1.93114 -0.00071 0.00000 -0.00461 -0.00447 1.92667 A12 1.85868 -0.00023 0.00000 0.00010 0.00004 1.85872 A13 2.08142 -0.00194 0.00000 0.00710 0.00682 2.08824 A14 1.67641 0.00227 0.00000 -0.01719 -0.01723 1.65918 A15 2.03053 0.00005 0.00000 0.00069 0.00087 2.03140 A16 1.70135 0.00050 0.00000 -0.00847 -0.00823 1.69313 A17 2.09665 0.00128 0.00000 0.00131 0.00110 2.09775 A18 1.69557 -0.00127 0.00000 0.00329 0.00322 1.69879 A19 2.05495 0.00202 0.00000 0.00924 0.00913 2.06408 A20 2.10681 -0.00078 0.00000 0.00249 0.00145 2.10826 A21 2.11904 -0.00130 0.00000 -0.01623 -0.01718 2.10187 A22 2.05481 0.00200 0.00000 0.00926 0.00915 2.06396 A23 2.11908 -0.00129 0.00000 -0.01621 -0.01716 2.10191 A24 2.10695 -0.00076 0.00000 0.00248 0.00144 2.10839 A25 2.08066 -0.00195 0.00000 0.00720 0.00692 2.08758 A26 1.67712 0.00224 0.00000 -0.01733 -0.01737 1.65975 A27 2.03085 0.00006 0.00000 0.00070 0.00087 2.03172 A28 1.70170 0.00051 0.00000 -0.00849 -0.00825 1.69345 A29 2.09679 0.00129 0.00000 0.00129 0.00108 2.09787 A30 1.69528 -0.00128 0.00000 0.00325 0.00319 1.69847 A31 1.88320 -0.00248 0.00000 -0.00693 -0.00688 1.87632 A32 1.70813 0.00094 0.00000 0.01077 0.01130 1.71942 A33 1.58448 0.00131 0.00000 -0.02620 -0.02641 1.55807 A34 1.85647 0.00145 0.00000 0.01294 0.01200 1.86847 A35 2.22127 -0.00014 0.00000 -0.00574 -0.00605 2.21523 A36 2.08760 -0.00128 0.00000 0.00640 0.00701 2.09461 A37 1.88288 -0.00250 0.00000 -0.00700 -0.00696 1.87593 A38 1.70954 0.00097 0.00000 0.01077 0.01130 1.72084 A39 1.58305 0.00132 0.00000 -0.02592 -0.02614 1.55690 A40 1.85651 0.00144 0.00000 0.01290 0.01197 1.86848 A41 2.22162 -0.00013 0.00000 -0.00580 -0.00609 2.21553 A42 2.08753 -0.00129 0.00000 0.00635 0.00694 2.09448 A43 1.91785 -0.00453 0.00000 -0.01623 -0.01870 1.89915 A44 2.32918 0.00331 0.00000 0.01961 0.02078 2.34997 A45 2.03613 0.00121 0.00000 -0.00347 -0.00226 2.03387 A46 1.91783 -0.00453 0.00000 -0.01619 -0.01867 1.89916 A47 2.32922 0.00331 0.00000 0.01959 0.02076 2.34998 A48 2.03612 0.00122 0.00000 -0.00347 -0.00227 2.03385 A49 1.86034 0.00670 0.00000 0.03205 0.02857 1.88891 A50 1.71476 -0.00008 0.00000 0.02278 0.02272 1.73747 A51 1.71693 -0.00003 0.00000 0.02272 0.02266 1.73958 A52 1.76675 -0.00095 0.00000 0.03577 0.03591 1.80266 A53 1.76473 -0.00098 0.00000 0.03584 0.03599 1.80072 D1 0.00435 -0.00001 0.00000 -0.00065 -0.00065 0.00370 D2 2.09054 -0.00020 0.00000 -0.00155 -0.00161 2.08894 D3 -2.16400 -0.00007 0.00000 0.00034 0.00033 -2.16367 D4 -2.08157 0.00018 0.00000 0.00027 0.00032 -2.08125 D5 0.00462 -0.00001 0.00000 -0.00063 -0.00064 0.00399 D6 2.03327 0.00013 0.00000 0.00125 0.00130 2.03456 D7 2.17213 0.00008 0.00000 -0.00138 -0.00137 2.17076 D8 -2.02486 -0.00012 0.00000 -0.00228 -0.00233 -2.02719 D9 0.00378 0.00002 0.00000 -0.00039 -0.00039 0.00339 D10 -0.60715 0.00028 0.00000 0.03481 0.03472 -0.57243 D11 1.17530 0.00177 0.00000 0.01623 0.01623 1.19153 D12 2.93954 0.00151 0.00000 0.01095 0.01091 2.95046 D13 1.49510 -0.00069 0.00000 0.03472 0.03465 1.52975 D14 -3.00563 0.00080 0.00000 0.01614 0.01616 -2.98947 D15 -1.24139 0.00054 0.00000 0.01086 0.01084 -1.23055 D16 -2.76629 -0.00105 0.00000 0.03122 0.03119 -2.73510 D17 -0.98384 0.00044 0.00000 0.01264 0.01270 -0.97114 D18 0.78040 0.00018 0.00000 0.00736 0.00738 0.78779 D19 -1.61844 -0.00132 0.00000 0.00859 0.00889 -1.60955 D20 0.57725 -0.00110 0.00000 0.01209 0.01214 0.58939 D21 2.60812 -0.00099 0.00000 0.00738 0.00751 2.61562 D22 0.60070 -0.00027 0.00000 -0.03383 -0.03374 0.56696 D23 -1.18110 -0.00176 0.00000 -0.01531 -0.01532 -1.19642 D24 -2.94524 -0.00151 0.00000 -0.01015 -0.01012 -2.95535 D25 -1.50176 0.00070 0.00000 -0.03377 -0.03370 -1.53546 D26 2.99962 -0.00079 0.00000 -0.01525 -0.01528 2.98434 D27 1.23549 -0.00054 0.00000 -0.01009 -0.01007 1.22541 D28 2.75979 0.00106 0.00000 -0.03028 -0.03026 2.72952 D29 0.97798 -0.00043 0.00000 -0.01176 -0.01184 0.96615 D30 -0.78615 -0.00018 0.00000 -0.00660 -0.00663 -0.79278 D31 1.62547 0.00130 0.00000 -0.00962 -0.00993 1.61554 D32 -0.57053 0.00109 0.00000 -0.01296 -0.01301 -0.58354 D33 -2.60160 0.00098 0.00000 -0.00821 -0.00835 -2.60995 D34 -0.62936 -0.00059 0.00000 0.03367 0.03362 -0.59574 D35 2.58536 0.00034 0.00000 0.10331 0.10348 2.68884 D36 1.13813 0.00189 0.00000 0.01020 0.01010 1.14823 D37 -1.93034 0.00282 0.00000 0.07984 0.07996 -1.85038 D38 2.93210 0.00103 0.00000 0.00915 0.00907 2.94117 D39 -0.13636 0.00196 0.00000 0.07879 0.07893 -0.05744 D40 1.09784 0.00016 0.00000 0.00597 0.00606 1.10390 D41 3.01988 0.00144 0.00000 0.02234 0.02160 3.04148 D42 -1.16823 0.00045 0.00000 0.02544 0.02520 -1.14302 D43 -1.00768 0.00157 0.00000 0.00408 0.00416 -1.00352 D44 0.91437 0.00284 0.00000 0.02045 0.01971 0.93407 D45 3.00944 0.00185 0.00000 0.02355 0.02331 3.03275 D46 -3.13318 0.00042 0.00000 0.00390 0.00417 -3.12901 D47 -1.21114 0.00170 0.00000 0.02028 0.01971 -1.19143 D48 0.88394 0.00071 0.00000 0.02337 0.02331 0.90725 D49 0.00109 0.00000 0.00000 -0.00018 -0.00018 0.00091 D50 -3.06738 0.00092 0.00000 0.06925 0.06870 -2.99869 D51 3.06902 -0.00092 0.00000 -0.06951 -0.06895 3.00006 D52 0.00054 0.00000 0.00000 -0.00008 -0.00008 0.00047 D53 0.63000 0.00059 0.00000 -0.03373 -0.03369 0.59631 D54 -1.13834 -0.00187 0.00000 -0.01013 -0.01004 -1.14837 D55 -2.93222 -0.00102 0.00000 -0.00902 -0.00895 -2.94117 D56 -2.58418 -0.00036 0.00000 -0.10348 -0.10365 -2.68783 D57 1.93067 -0.00281 0.00000 -0.07988 -0.08000 1.85068 D58 0.13679 -0.00196 0.00000 -0.07877 -0.07891 0.05788 D59 -1.10171 -0.00015 0.00000 -0.00549 -0.00557 -1.10728 D60 -3.02324 -0.00144 0.00000 -0.02192 -0.02117 -3.04441 D61 1.16469 -0.00045 0.00000 -0.02505 -0.02482 1.13987 D62 1.00324 -0.00156 0.00000 -0.00354 -0.00362 0.99963 D63 -0.91829 -0.00285 0.00000 -0.01997 -0.01922 -0.93751 D64 -3.01354 -0.00186 0.00000 -0.02310 -0.02287 -3.03641 D65 3.12891 -0.00041 0.00000 -0.00339 -0.00366 3.12525 D66 1.20737 -0.00170 0.00000 -0.01982 -0.01926 1.18812 D67 -0.88788 -0.00071 0.00000 -0.02296 -0.02291 -0.91079 D68 0.00264 0.00000 0.00000 -0.00036 -0.00036 0.00228 D69 -1.81695 -0.00070 0.00000 -0.01498 -0.01518 -1.83213 D70 1.83838 -0.00045 0.00000 -0.04511 -0.04492 1.79346 D71 1.82075 0.00069 0.00000 0.01429 0.01449 1.83524 D72 0.00116 -0.00002 0.00000 -0.00032 -0.00032 0.00084 D73 -2.62669 0.00023 0.00000 -0.03045 -0.03007 -2.65676 D74 -1.83517 0.00046 0.00000 0.04470 0.04451 -1.79066 D75 2.62843 -0.00024 0.00000 0.03008 0.02969 2.65812 D76 0.00058 0.00001 0.00000 -0.00005 -0.00005 0.00053 D77 1.84032 0.00009 0.00000 0.08341 0.08285 1.92316 D78 -1.30740 -0.00112 0.00000 0.06687 0.06659 -1.24081 D79 -0.10300 0.00203 0.00000 0.08347 0.08273 -0.02027 D80 3.03246 0.00082 0.00000 0.06693 0.06647 3.09893 D81 -2.77750 0.00192 0.00000 0.06038 0.05996 -2.71754 D82 0.35797 0.00071 0.00000 0.04384 0.04370 0.40167 D83 -0.68176 0.00119 0.00000 0.00535 0.00512 -0.67664 D84 1.29692 -0.00099 0.00000 -0.02752 -0.02729 1.26963 D85 -2.41858 -0.00051 0.00000 0.00737 0.00673 -2.41185 D86 -1.84251 -0.00004 0.00000 -0.08275 -0.08220 -1.92470 D87 1.30602 0.00113 0.00000 -0.06678 -0.06651 1.23951 D88 0.10100 -0.00199 0.00000 -0.08288 -0.08215 0.01886 D89 -3.03366 -0.00082 0.00000 -0.06691 -0.06645 -3.10011 D90 2.77617 -0.00190 0.00000 -0.06004 -0.05962 2.71655 D91 -0.35849 -0.00073 0.00000 -0.04407 -0.04393 -0.40242 D92 0.68703 -0.00123 0.00000 -0.00606 -0.00583 0.68120 D93 -1.29016 0.00097 0.00000 0.02666 0.02643 -1.26373 D94 2.42464 0.00051 0.00000 -0.00793 -0.00728 2.41735 D95 -0.16383 0.00258 0.00000 0.13160 0.13217 -0.03165 D96 2.97214 0.00164 0.00000 0.11874 0.11981 3.09195 D97 0.16457 -0.00259 0.00000 -0.13182 -0.13240 0.03217 D98 -2.97205 -0.00162 0.00000 -0.11849 -0.11957 -3.09162 D99 0.35453 -0.00140 0.00000 0.00218 0.00216 0.35669 D100 -0.36473 0.00144 0.00000 -0.00093 -0.00089 -0.36562 Item Value Threshold Converged? Maximum Force 0.018471 0.000450 NO RMS Force 0.002821 0.000300 NO Maximum Displacement 0.191788 0.001800 NO RMS Displacement 0.029486 0.001200 NO Predicted change in Energy=-2.485634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380621 -0.763632 -0.567117 2 6 0 2.379593 0.761854 -0.570385 3 6 0 1.297211 1.358568 0.262913 4 6 0 0.871535 0.700022 1.414063 5 6 0 0.870341 -0.697698 1.414828 6 6 0 1.295963 -1.358086 0.264728 7 6 0 -0.321044 -0.704571 -1.030847 8 6 0 -0.321862 0.706000 -1.029825 9 6 0 -1.471039 1.142136 -0.185302 10 6 0 -1.470400 -1.143246 -0.187935 11 8 0 -2.121381 -0.001312 0.323457 12 8 0 -1.947964 -2.225453 0.116074 13 8 0 -1.948964 2.223401 0.121475 14 1 0 3.361399 -1.128748 -0.147926 15 1 0 2.320685 -1.148117 -1.620161 16 1 0 3.361510 1.130139 -0.156691 17 1 0 2.315557 1.141389 -1.625072 18 1 0 1.136154 2.443830 0.153282 19 1 0 0.420239 1.258118 2.248040 20 1 0 0.417718 -1.254149 2.249179 21 1 0 1.133252 -2.443174 0.155901 22 1 0 0.062299 -1.360453 -1.816804 23 1 0 0.060204 1.363698 -1.814823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525490 0.000000 3 C 2.523185 1.490639 0.000000 4 C 2.888719 2.493209 1.392849 0.000000 5 C 2.492669 2.889498 2.395278 1.397721 0.000000 6 C 1.490578 2.523055 2.716655 2.395186 1.392837 7 C 2.741811 3.107388 2.923885 3.061488 2.720436 8 C 3.110841 2.740814 2.172191 2.719710 3.060726 9 C 4.314281 3.888479 2.812640 2.870729 3.380454 10 C 3.888219 4.312553 3.757926 3.383592 2.871660 11 O 4.652126 4.651896 3.679634 3.261723 3.259823 12 O 4.619558 5.303110 4.837141 4.265297 3.458850 13 O 5.304887 4.620735 3.362378 3.456397 4.260759 14 H 1.127367 2.171817 3.258283 3.461738 2.972099 15 H 1.122641 2.180249 3.298021 3.836948 3.393748 16 H 2.171857 1.127359 2.118863 2.975272 3.466494 17 H 2.180048 1.122726 2.156081 3.393574 3.835607 18 H 3.515037 2.213341 1.102611 2.168053 3.395785 19 H 3.981919 3.468265 2.172532 1.100298 2.173028 20 H 3.467725 3.982858 3.397801 2.173052 1.100294 21 H 2.213491 3.514691 3.806780 3.395755 2.168111 22 H 2.700468 3.380473 3.639136 3.916494 3.396413 23 H 3.386242 2.700075 2.418099 3.394765 3.916162 6 7 8 9 10 6 C 0.000000 7 C 2.172627 0.000000 8 C 2.924667 1.410571 0.000000 9 C 3.756320 2.334044 1.491322 0.000000 10 C 2.811375 1.491294 2.334015 2.285384 0.000000 11 O 3.677299 2.360069 2.360070 1.410409 1.410429 12 O 3.361174 2.505071 3.542698 3.414520 1.221336 13 O 4.834989 3.542737 2.505086 1.221334 3.414538 14 H 2.118703 3.810493 4.208379 5.339548 4.831986 15 H 2.155678 2.742764 3.281661 4.656313 4.052607 16 H 3.261187 4.206128 3.809132 4.832648 5.340095 17 H 3.295192 3.272970 2.738588 4.051080 4.649558 18 H 3.806904 3.665789 2.558438 2.933684 4.447209 19 H 3.397784 3.892652 3.405869 3.084078 3.908329 20 H 2.172593 3.406813 3.891148 3.903368 3.084933 21 H 1.102604 2.558532 3.666142 4.444457 2.930365 22 H 2.419651 1.093098 2.244358 3.357958 2.247123 23 H 3.641392 2.244483 1.093052 2.247028 3.357720 11 12 13 14 15 11 O 0.000000 12 O 2.240510 0.000000 13 O 2.240507 4.448858 0.000000 14 H 5.617311 5.427871 6.285653 0.000000 15 H 4.982445 4.732497 5.712296 1.803035 0.000000 16 H 5.618969 6.286884 5.428971 2.258905 2.900950 17 H 4.978850 5.704807 4.733637 2.903320 2.289517 18 H 4.076667 5.596014 3.093146 4.219687 4.177355 19 H 3.427829 4.721116 3.326736 4.481986 4.936055 20 H 3.424183 3.330168 4.713986 3.798301 4.313272 21 H 4.072272 3.089155 5.592688 2.604738 2.498312 22 H 3.346109 2.919829 4.543799 3.704443 2.276853 23 H 3.345864 4.543468 2.919777 4.459677 3.384801 16 17 18 19 20 16 H 0.000000 17 H 1.802856 0.000000 18 H 2.602705 2.499978 0.000000 19 H 3.801339 4.313566 2.511266 0.000000 20 H 4.487644 4.934594 4.310914 2.512269 0.000000 21 H 4.222726 4.173583 4.887005 4.311031 2.511490 22 H 4.454640 3.372409 4.416670 4.848504 4.082872 23 H 3.701698 2.274212 2.489537 4.080151 4.847376 21 22 23 21 H 0.000000 22 H 2.492145 0.000000 23 H 4.418988 2.724152 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401921 0.764618 -0.502934 2 6 0 -2.401414 -0.760864 -0.507731 3 6 0 -1.294565 -1.358671 0.291967 4 6 0 -0.834194 -0.701372 1.430406 5 6 0 -0.832592 0.696347 1.432509 6 6 0 -1.292512 1.357979 0.296415 7 6 0 0.284518 0.705349 -1.047965 8 6 0 0.284977 -0.705222 -1.048356 9 6 0 1.458972 -1.142479 -0.239293 10 6 0 1.458886 1.142905 -0.239658 11 8 0 2.124674 0.000304 0.250751 12 8 0 1.945698 2.224693 0.050877 13 8 0 1.945630 -2.224164 0.051871 14 1 0 -3.369513 1.129560 -0.054005 15 1 0 -2.373654 1.150132 -1.556928 16 1 0 -3.370514 -1.129317 -0.064983 17 1 0 -2.369310 -1.139369 -1.564243 18 1 0 -1.137187 -2.443864 0.176463 19 1 0 -0.358114 -1.260405 2.249849 20 1 0 -0.354865 1.251859 2.253381 21 1 0 -1.132856 2.443134 0.183798 22 1 0 -0.122166 1.362105 -1.821363 23 1 0 -0.120765 -1.362047 -1.822124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2519494 0.8630128 0.6535185 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 468.6762289366 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000089 0.003289 -0.000035 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) = -0.512054632040E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-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 -0.000099897 0.001265775 -0.000242144 2 6 -0.000041397 -0.001262286 -0.000235501 3 6 0.000381643 -0.000373426 -0.000163593 4 6 0.001514002 0.000944495 -0.000130452 5 6 0.001530515 -0.000943756 -0.000102813 6 6 0.000345424 0.000351373 -0.000132335 7 6 -0.001718873 0.003890192 0.001184075 8 6 -0.001659292 -0.003902558 0.001234612 9 6 0.000231222 -0.002204130 -0.001095579 10 6 0.000273915 0.002204306 -0.001051263 11 8 -0.000755487 0.000002434 -0.000383518 12 8 0.000806576 0.002542305 0.000239036 13 8 0.000807140 -0.002544194 0.000233995 14 1 -0.000580980 0.000225611 -0.000482167 15 1 -0.000351014 0.000044707 0.000489934 16 1 -0.000585110 -0.000244285 -0.000457950 17 1 -0.000381498 -0.000012231 0.000548633 18 1 0.000351292 -0.000282546 0.000353274 19 1 -0.001210489 -0.000092764 -0.000405050 20 1 -0.001216067 0.000097847 -0.000409030 21 1 0.000353593 0.000285134 0.000348145 22 1 0.001012692 0.001203251 0.000363813 23 1 0.000992090 -0.001195256 0.000295877 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902558 RMS 0.001127105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005639159 RMS 0.000741058 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 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06432 0.00566 0.00882 0.00976 0.01240 Eigenvalues --- 0.01688 0.01715 0.01939 0.02072 0.02488 Eigenvalues --- 0.02594 0.02911 0.03249 0.03326 0.03465 Eigenvalues --- 0.03620 0.03805 0.04415 0.04820 0.04926 Eigenvalues --- 0.05567 0.06018 0.06077 0.06858 0.06921 Eigenvalues --- 0.07385 0.08066 0.08279 0.09279 0.09367 Eigenvalues --- 0.09782 0.10765 0.11328 0.14043 0.15757 Eigenvalues --- 0.15843 0.17326 0.21082 0.23623 0.24019 Eigenvalues --- 0.24314 0.24993 0.26928 0.30455 0.30526 Eigenvalues --- 0.31032 0.32356 0.32640 0.32743 0.32827 Eigenvalues --- 0.32856 0.33317 0.33373 0.33613 0.34437 Eigenvalues --- 0.34795 0.35768 0.40258 0.43395 0.44756 Eigenvalues --- 0.54361 0.99590 1.024261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R15 R17 D73 D75 1 0.53766 0.53708 -0.14914 -0.14127 0.14073 D34 D53 R11 D70 D74 1 0.11717 -0.11703 0.11370 -0.11184 0.11169 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.08723 -0.00529 0.00188 -0.06432 2 R2 -0.06118 -0.01361 -0.00002 0.00566 3 R3 0.07883 -0.00100 -0.00161 0.00882 4 R4 0.07345 -0.00069 -0.00002 0.00976 5 R5 -0.06114 -0.01413 0.00000 0.01240 6 R6 0.07882 -0.00099 0.00157 0.01688 7 R7 0.07362 -0.00091 0.00007 0.01715 8 R8 0.01503 -0.11009 0.00000 0.01939 9 R9 -0.32755 0.53766 0.00014 0.02072 10 R10 0.04270 -0.00414 0.00000 0.02488 11 R11 -0.02259 0.11370 -0.00035 0.02594 12 R12 0.03636 0.00287 0.00001 0.02911 13 R13 0.01514 -0.10997 -0.00003 0.03249 14 R14 0.03635 0.00285 0.00015 0.03326 15 R15 -0.32727 0.53708 0.00003 0.03465 16 R16 0.04269 -0.00416 0.00002 0.03620 17 R17 0.05773 -0.14914 0.00019 0.03805 18 R18 0.03351 -0.00134 0.00000 0.04415 19 R19 0.03389 -0.00728 0.00002 0.04820 20 R20 0.03348 -0.00124 -0.00024 0.04926 21 R21 0.03383 -0.00696 0.00002 0.05567 22 R22 0.02911 -0.01050 -0.00021 0.06018 23 R23 0.05299 -0.00880 0.00000 0.06077 24 R24 0.02907 -0.01049 0.00001 0.06858 25 R25 0.05300 -0.00880 0.00001 0.06921 26 R26 -0.17965 0.01931 0.00002 0.07385 27 R27 -0.18339 0.01918 -0.00002 0.08066 28 A1 0.01633 0.01727 -0.00039 0.08279 29 A2 -0.00741 -0.00881 -0.00002 0.09279 30 A3 -0.03146 -0.00140 -0.00040 0.09367 31 A4 0.00804 -0.02158 -0.00085 0.09782 32 A5 -0.00564 0.01122 0.00077 0.10765 33 A6 0.02180 0.00157 0.00000 0.11328 34 A7 0.01663 0.01720 -0.00001 0.14043 35 A8 -0.00737 -0.00874 0.00000 0.15757 36 A9 -0.03198 -0.00117 0.00021 0.15843 37 A10 0.00794 -0.02150 -0.00001 0.17326 38 A11 -0.00506 0.01065 -0.00152 0.21082 39 A12 0.02146 0.00185 0.00085 0.23623 40 A13 -0.00642 0.03103 0.00003 0.24019 41 A14 0.02889 -0.06669 0.00095 0.24314 42 A15 -0.00679 0.00051 0.00000 0.24993 43 A16 -0.03971 -0.02855 -0.00072 0.26928 44 A17 0.02516 0.01500 -0.00007 0.30455 45 A18 -0.01948 -0.02662 -0.00048 0.30526 46 A19 -0.00918 0.01368 0.00001 0.31032 47 A20 0.01248 0.01736 0.00077 0.32356 48 A21 0.01760 -0.02991 -0.00011 0.32640 49 A22 -0.00923 0.01354 -0.00001 0.32743 50 A23 0.01761 -0.02991 -0.00473 0.32827 51 A24 0.01250 0.01745 -0.00051 0.32856 52 A25 -0.00704 0.03108 -0.00119 0.33317 53 A26 0.02942 -0.06676 -0.00001 0.33373 54 A27 -0.00643 0.00046 0.00000 0.33613 55 A28 -0.03927 -0.02856 -0.00138 0.34437 56 A29 0.02520 0.01516 0.00000 0.34795 57 A30 -0.01983 -0.02679 0.00161 0.35768 58 A31 0.01148 -0.01280 -0.00349 0.40258 59 A32 0.03171 -0.02768 -0.00368 0.43395 60 A33 0.00563 -0.08620 0.00000 0.44756 61 A34 -0.01386 0.01662 -0.00360 0.54361 62 A35 -0.00583 0.02994 0.00000 0.99590 63 A36 -0.00259 0.01740 -0.00395 1.02426 64 A37 0.01103 -0.01307 0.000001000.00000 65 A38 0.03293 -0.02716 0.000001000.00000 66 A39 0.00413 -0.08579 0.000001000.00000 67 A40 -0.01385 0.01646 0.000001000.00000 68 A41 -0.00534 0.02992 0.000001000.00000 69 A42 -0.00260 0.01721 0.000001000.00000 70 A43 0.03148 -0.00124 0.000001000.00000 71 A44 0.09790 0.00796 0.000001000.00000 72 A45 -0.13013 -0.00704 0.000001000.00000 73 A46 0.03153 -0.00127 0.000001000.00000 74 A47 0.09786 0.00795 0.000001000.00000 75 A48 -0.13013 -0.00701 0.000001000.00000 76 A49 -0.02843 -0.02802 0.000001000.00000 77 A50 -0.03935 0.06265 0.000001000.00000 78 A51 -0.03807 0.06349 0.000001000.00000 79 A52 -0.01064 0.06704 0.000001000.00000 80 A53 -0.01234 0.06631 0.000001000.00000 81 D1 0.00354 -0.00037 0.000001000.00000 82 D2 0.01912 -0.02262 0.000001000.00000 83 D3 0.02271 -0.02608 0.000001000.00000 84 D4 -0.01196 0.02199 0.000001000.00000 85 D5 0.00363 -0.00026 0.000001000.00000 86 D6 0.00721 -0.00372 0.000001000.00000 87 D7 -0.01620 0.02596 0.000001000.00000 88 D8 -0.00062 0.00370 0.000001000.00000 89 D9 0.00297 0.00025 0.000001000.00000 90 D10 -0.00426 0.11072 0.000001000.00000 91 D11 -0.03399 0.04382 0.000001000.00000 92 D12 -0.04226 -0.02129 0.000001000.00000 93 D13 0.00205 0.09547 0.000001000.00000 94 D14 -0.02768 0.02858 0.000001000.00000 95 D15 -0.03595 -0.03654 0.000001000.00000 96 D16 0.02950 0.09109 0.000001000.00000 97 D17 -0.00023 0.02419 0.000001000.00000 98 D18 -0.00850 -0.04092 0.000001000.00000 99 D19 -0.05061 0.02827 0.000001000.00000 100 D20 -0.05637 0.05750 0.000001000.00000 101 D21 -0.03757 0.03858 0.000001000.00000 102 D22 -0.00091 -0.11019 0.000001000.00000 103 D23 0.02952 -0.04326 0.000001000.00000 104 D24 0.03774 0.02158 0.000001000.00000 105 D25 -0.00739 -0.09504 0.000001000.00000 106 D26 0.02304 -0.02810 0.000001000.00000 107 D27 0.03126 0.03674 0.000001000.00000 108 D28 -0.03469 -0.09074 0.000001000.00000 109 D29 -0.00426 -0.02380 0.000001000.00000 110 D30 0.00396 0.04104 0.000001000.00000 111 D31 0.05657 -0.02907 0.000001000.00000 112 D32 0.06192 -0.05797 0.000001000.00000 113 D33 0.04312 -0.03902 0.000001000.00000 114 D34 0.00676 0.11717 0.000001000.00000 115 D35 -0.16011 0.11068 0.000001000.00000 116 D36 0.01538 0.02884 0.000001000.00000 117 D37 -0.15149 0.02235 0.000001000.00000 118 D38 -0.02602 -0.01667 0.000001000.00000 119 D39 -0.19290 -0.02316 0.000001000.00000 120 D40 -0.03384 0.01126 0.000001000.00000 121 D41 -0.03274 0.01470 0.000001000.00000 122 D42 -0.03231 0.01588 0.000001000.00000 123 D43 -0.02593 -0.00238 0.000001000.00000 124 D44 -0.02482 0.00105 0.000001000.00000 125 D45 -0.02439 0.00223 0.000001000.00000 126 D46 -0.03851 -0.00540 0.000001000.00000 127 D47 -0.03741 -0.00197 0.000001000.00000 128 D48 -0.03698 -0.00079 0.000001000.00000 129 D49 0.00081 -0.00023 0.000001000.00000 130 D50 -0.16536 -0.01028 0.000001000.00000 131 D51 0.16662 0.01024 0.000001000.00000 132 D52 0.00046 0.00019 0.000001000.00000 133 D53 -0.00615 -0.11703 0.000001000.00000 134 D54 -0.01554 -0.02868 0.000001000.00000 135 D55 0.02599 0.01700 0.000001000.00000 136 D56 0.16108 -0.11095 0.000001000.00000 137 D57 0.15169 -0.02261 0.000001000.00000 138 D58 0.19322 0.02308 0.000001000.00000 139 D59 0.03072 -0.01121 0.000001000.00000 140 D60 0.03001 -0.01471 0.000001000.00000 141 D61 0.02939 -0.01604 0.000001000.00000 142 D62 0.02235 0.00242 0.000001000.00000 143 D63 0.02163 -0.00108 0.000001000.00000 144 D64 0.02102 -0.00241 0.000001000.00000 145 D65 0.03499 0.00556 0.000001000.00000 146 D66 0.03428 0.00206 0.000001000.00000 147 D67 0.03366 0.00073 0.000001000.00000 148 D68 0.00221 -0.00022 0.000001000.00000 149 D69 -0.03355 0.02882 0.000001000.00000 150 D70 0.01440 -0.11184 0.000001000.00000 151 D71 0.03677 -0.02966 0.000001000.00000 152 D72 0.00101 -0.00062 0.000001000.00000 153 D73 0.04897 -0.14127 0.000001000.00000 154 D74 -0.01216 0.11169 0.000001000.00000 155 D75 -0.04791 0.14073 0.000001000.00000 156 D76 0.00004 0.00007 0.000001000.00000 157 D77 0.13355 0.02243 0.000001000.00000 158 D78 0.08789 0.00230 0.000001000.00000 159 D79 0.11271 0.04237 0.000001000.00000 160 D80 0.06705 0.02223 0.000001000.00000 161 D81 0.15835 -0.09147 0.000001000.00000 162 D82 0.11269 -0.11160 0.000001000.00000 163 D83 -0.04548 0.01298 0.000001000.00000 164 D84 -0.02789 -0.06417 0.000001000.00000 165 D85 -0.08527 0.09387 0.000001000.00000 166 D86 -0.13527 -0.02126 0.000001000.00000 167 D87 -0.08923 -0.00198 0.000001000.00000 168 D88 -0.11444 -0.04133 0.000001000.00000 169 D89 -0.06840 -0.02206 0.000001000.00000 170 D90 -0.15902 0.09188 0.000001000.00000 171 D91 -0.11298 0.11115 0.000001000.00000 172 D92 0.05010 -0.01378 0.000001000.00000 173 D93 0.03415 0.06343 0.000001000.00000 174 D94 0.09041 -0.09384 0.000001000.00000 175 D95 0.18611 0.06885 0.000001000.00000 176 D96 0.15240 0.05373 0.000001000.00000 177 D97 -0.18546 -0.06926 0.000001000.00000 178 D98 -0.15203 -0.05346 0.000001000.00000 179 D99 0.03390 0.05478 0.000001000.00000 180 D100 -0.04248 -0.05419 0.000001000.00000 RFO step: Lambda0=5.505884249D-05 Lambda=-6.49948466D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01114838 RMS(Int)= 0.00015372 Iteration 2 RMS(Cart)= 0.00017641 RMS(Int)= 0.00004507 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88276 -0.00203 0.00000 -0.00826 -0.00832 2.87444 R2 2.81678 -0.00033 0.00000 -0.00209 -0.00210 2.81468 R3 2.13041 -0.00076 0.00000 -0.00334 -0.00334 2.12707 R4 2.12148 -0.00069 0.00000 -0.00220 -0.00222 2.11926 R5 2.81690 -0.00037 0.00000 -0.00205 -0.00206 2.81484 R6 2.13040 -0.00076 0.00000 -0.00334 -0.00334 2.12706 R7 2.12164 -0.00072 0.00000 -0.00219 -0.00221 2.11944 R8 2.63210 -0.00101 0.00000 -0.00041 -0.00041 2.63170 R9 4.10485 0.00031 0.00000 -0.02789 -0.02787 4.07697 R10 2.08363 -0.00036 0.00000 -0.00136 -0.00136 2.08227 R11 2.64131 -0.00017 0.00000 -0.00544 -0.00542 2.63589 R12 2.07926 0.00014 0.00000 0.00025 0.00025 2.07951 R13 2.63208 -0.00101 0.00000 -0.00040 -0.00039 2.63169 R14 2.07925 0.00014 0.00000 0.00025 0.00025 2.07950 R15 4.10567 0.00029 0.00000 -0.02800 -0.02800 4.07767 R16 2.08362 -0.00037 0.00000 -0.00137 -0.00137 2.08225 R17 2.66559 -0.00564 0.00000 -0.00886 -0.00880 2.65679 R18 2.81814 -0.00153 0.00000 -0.00549 -0.00549 2.81265 R19 2.06566 -0.00054 0.00000 -0.00119 -0.00116 2.06449 R20 2.81819 -0.00152 0.00000 -0.00548 -0.00548 2.81271 R21 2.06557 -0.00050 0.00000 -0.00119 -0.00117 2.06440 R22 2.66529 -0.00259 0.00000 -0.00406 -0.00407 2.66121 R23 2.30799 -0.00251 0.00000 -0.00219 -0.00219 2.30579 R24 2.66533 -0.00259 0.00000 -0.00406 -0.00407 2.66125 R25 2.30799 -0.00251 0.00000 -0.00219 -0.00219 2.30580 R26 4.30263 -0.00057 0.00000 -0.05642 -0.05642 4.24620 R27 4.29764 -0.00057 0.00000 -0.05668 -0.05669 4.24095 A1 1.98178 -0.00006 0.00000 -0.00034 -0.00035 1.98143 A2 1.90207 0.00018 0.00000 0.00178 0.00177 1.90385 A3 1.91818 -0.00024 0.00000 -0.00042 -0.00044 1.91774 A4 1.87171 0.00001 0.00000 0.00387 0.00387 1.87558 A5 1.92627 0.00018 0.00000 -0.00306 -0.00306 1.92321 A6 1.85908 -0.00006 0.00000 -0.00174 -0.00173 1.85736 A7 1.98188 -0.00005 0.00000 -0.00030 -0.00031 1.98157 A8 1.90213 0.00018 0.00000 0.00177 0.00177 1.90390 A9 1.91782 -0.00024 0.00000 -0.00044 -0.00045 1.91736 A10 1.87186 0.00001 0.00000 0.00392 0.00392 1.87578 A11 1.92667 0.00016 0.00000 -0.00310 -0.00310 1.92356 A12 1.85872 -0.00005 0.00000 -0.00177 -0.00176 1.85696 A13 2.08824 0.00043 0.00000 0.00372 0.00374 2.09198 A14 1.65918 -0.00005 0.00000 -0.00215 -0.00215 1.65703 A15 2.03140 -0.00009 0.00000 -0.00033 -0.00033 2.03107 A16 1.69313 -0.00033 0.00000 -0.00304 -0.00302 1.69011 A17 2.09775 -0.00029 0.00000 -0.00450 -0.00451 2.09323 A18 1.69879 0.00026 0.00000 0.00826 0.00825 1.70704 A19 2.06408 -0.00031 0.00000 -0.00124 -0.00127 2.06281 A20 2.10826 0.00018 0.00000 -0.00111 -0.00130 2.10696 A21 2.10187 0.00006 0.00000 -0.00151 -0.00171 2.10016 A22 2.06396 -0.00033 0.00000 -0.00125 -0.00127 2.06269 A23 2.10191 0.00007 0.00000 -0.00151 -0.00171 2.10020 A24 2.10839 0.00018 0.00000 -0.00110 -0.00129 2.10709 A25 2.08758 0.00043 0.00000 0.00366 0.00368 2.09126 A26 1.65975 -0.00006 0.00000 -0.00211 -0.00211 1.65764 A27 2.03172 -0.00009 0.00000 -0.00030 -0.00031 2.03141 A28 1.69345 -0.00033 0.00000 -0.00293 -0.00291 1.69054 A29 2.09787 -0.00028 0.00000 -0.00450 -0.00451 2.09335 A30 1.69847 0.00025 0.00000 0.00819 0.00818 1.70666 A31 1.87632 0.00037 0.00000 0.00186 0.00185 1.87818 A32 1.71942 0.00032 0.00000 0.01283 0.01280 1.73222 A33 1.55807 -0.00044 0.00000 -0.00161 -0.00166 1.55641 A34 1.86847 -0.00028 0.00000 -0.00117 -0.00122 1.86725 A35 2.21523 -0.00021 0.00000 -0.01158 -0.01154 2.20369 A36 2.09461 0.00042 0.00000 0.00755 0.00750 2.10211 A37 1.87593 0.00035 0.00000 0.00173 0.00172 1.87765 A38 1.72084 0.00033 0.00000 0.01306 0.01303 1.73388 A39 1.55690 -0.00043 0.00000 -0.00176 -0.00181 1.55509 A40 1.86848 -0.00028 0.00000 -0.00117 -0.00122 1.86726 A41 2.21553 -0.00020 0.00000 -0.01154 -0.01150 2.20403 A42 2.09448 0.00042 0.00000 0.00754 0.00749 2.10197 A43 1.89915 0.00152 0.00000 0.00542 0.00533 1.90449 A44 2.34997 0.00010 0.00000 0.00325 0.00324 2.35321 A45 2.03387 -0.00162 0.00000 -0.00840 -0.00840 2.02547 A46 1.89916 0.00152 0.00000 0.00543 0.00535 1.90451 A47 2.34998 0.00010 0.00000 0.00323 0.00322 2.35321 A48 2.03385 -0.00161 0.00000 -0.00840 -0.00840 2.02545 A49 1.88891 -0.00247 0.00000 -0.00755 -0.00767 1.88125 A50 1.73747 -0.00017 0.00000 0.00344 0.00340 1.74087 A51 1.73958 -0.00013 0.00000 0.00373 0.00368 1.74327 A52 1.80266 0.00055 0.00000 0.01154 0.01161 1.81427 A53 1.80072 0.00052 0.00000 0.01127 0.01135 1.81207 D1 0.00370 -0.00001 0.00000 0.00037 0.00037 0.00406 D2 2.08894 0.00009 0.00000 0.00637 0.00637 2.09531 D3 -2.16367 0.00001 0.00000 0.00501 0.00502 -2.15866 D4 -2.08125 -0.00011 0.00000 -0.00555 -0.00555 -2.08680 D5 0.00399 -0.00001 0.00000 0.00046 0.00046 0.00445 D6 2.03456 -0.00009 0.00000 -0.00090 -0.00090 2.03366 D7 2.17076 -0.00001 0.00000 -0.00424 -0.00424 2.16652 D8 -2.02719 0.00010 0.00000 0.00176 0.00176 -2.02542 D9 0.00339 0.00001 0.00000 0.00040 0.00040 0.00379 D10 -0.57243 -0.00002 0.00000 0.00286 0.00285 -0.56958 D11 1.19153 -0.00036 0.00000 -0.00108 -0.00107 1.19046 D12 2.95046 -0.00012 0.00000 0.00703 0.00703 2.95749 D13 1.52975 0.00017 0.00000 0.00754 0.00754 1.53729 D14 -2.98947 -0.00016 0.00000 0.00360 0.00361 -2.98586 D15 -1.23055 0.00008 0.00000 0.01171 0.01171 -1.21883 D16 -2.73510 0.00021 0.00000 0.00605 0.00605 -2.72905 D17 -0.97114 -0.00013 0.00000 0.00211 0.00212 -0.96901 D18 0.78779 0.00011 0.00000 0.01022 0.01023 0.79801 D19 -1.60955 0.00032 0.00000 0.00482 0.00482 -1.60473 D20 0.58939 0.00019 0.00000 0.00187 0.00187 0.59126 D21 2.61562 0.00026 0.00000 0.00392 0.00392 2.61954 D22 0.56696 0.00003 0.00000 -0.00345 -0.00344 0.56352 D23 -1.19642 0.00037 0.00000 0.00064 0.00063 -1.19580 D24 -2.95535 0.00012 0.00000 -0.00752 -0.00753 -2.96288 D25 -1.53546 -0.00017 0.00000 -0.00818 -0.00818 -1.54364 D26 2.98434 0.00017 0.00000 -0.00410 -0.00411 2.98023 D27 1.22541 -0.00008 0.00000 -0.01226 -0.01226 1.21315 D28 2.72952 -0.00020 0.00000 -0.00666 -0.00666 2.72287 D29 0.96615 0.00014 0.00000 -0.00258 -0.00259 0.96355 D30 -0.79278 -0.00011 0.00000 -0.01074 -0.01075 -0.80353 D31 1.61554 -0.00034 0.00000 -0.00416 -0.00416 1.61138 D32 -0.58354 -0.00021 0.00000 -0.00123 -0.00123 -0.58476 D33 -2.60995 -0.00028 0.00000 -0.00330 -0.00330 -2.61325 D34 -0.59574 0.00007 0.00000 0.00378 0.00377 -0.59197 D35 2.68884 0.00067 0.00000 0.03446 0.03445 2.72329 D36 1.14823 -0.00009 0.00000 0.00027 0.00027 1.14850 D37 -1.85038 0.00050 0.00000 0.03095 0.03095 -1.81943 D38 2.94117 -0.00007 0.00000 0.00701 0.00700 2.94817 D39 -0.05744 0.00052 0.00000 0.03768 0.03768 -0.01976 D40 1.10390 -0.00001 0.00000 0.00048 0.00049 1.10438 D41 3.04148 -0.00008 0.00000 0.00486 0.00487 3.04636 D42 -1.14302 0.00029 0.00000 0.01315 0.01314 -1.12988 D43 -1.00352 -0.00038 0.00000 -0.00238 -0.00240 -1.00591 D44 0.93407 -0.00046 0.00000 0.00201 0.00199 0.93606 D45 3.03275 -0.00008 0.00000 0.01030 0.01026 3.04301 D46 -3.12901 -0.00006 0.00000 0.00111 0.00111 -3.12790 D47 -1.19143 -0.00014 0.00000 0.00550 0.00549 -1.18593 D48 0.90725 0.00024 0.00000 0.01379 0.01377 0.92102 D49 0.00091 -0.00001 0.00000 0.00003 0.00003 0.00095 D50 -2.99869 0.00059 0.00000 0.03060 0.03059 -2.96809 D51 3.00006 -0.00059 0.00000 -0.03049 -0.03048 2.96958 D52 0.00047 0.00000 0.00000 0.00007 0.00007 0.00054 D53 0.59631 -0.00007 0.00000 -0.00362 -0.00361 0.59270 D54 -1.14837 0.00010 0.00000 -0.00021 -0.00021 -1.14858 D55 -2.94117 0.00008 0.00000 -0.00693 -0.00693 -2.94810 D56 -2.68783 -0.00068 0.00000 -0.03434 -0.03433 -2.72216 D57 1.85068 -0.00051 0.00000 -0.03093 -0.03093 1.81975 D58 0.05788 -0.00053 0.00000 -0.03765 -0.03765 0.02023 D59 -1.10728 0.00001 0.00000 -0.00099 -0.00100 -1.10828 D60 -3.04441 0.00008 0.00000 -0.00531 -0.00531 -3.04973 D61 1.13987 -0.00030 0.00000 -0.01363 -0.01361 1.12626 D62 0.99963 0.00038 0.00000 0.00183 0.00185 1.00147 D63 -0.93751 0.00045 0.00000 -0.00250 -0.00247 -0.93998 D64 -3.03641 0.00007 0.00000 -0.01081 -0.01077 -3.04718 D65 3.12525 0.00007 0.00000 -0.00165 -0.00165 3.12360 D66 1.18812 0.00014 0.00000 -0.00597 -0.00597 1.18215 D67 -0.91079 -0.00024 0.00000 -0.01429 -0.01427 -0.92505 D68 0.00228 0.00000 0.00000 0.00032 0.00032 0.00259 D69 -1.83213 -0.00040 0.00000 -0.01458 -0.01453 -1.84666 D70 1.79346 -0.00037 0.00000 -0.00625 -0.00627 1.78718 D71 1.83524 0.00039 0.00000 0.01500 0.01495 1.85019 D72 0.00084 -0.00001 0.00000 0.00010 0.00010 0.00094 D73 -2.65676 0.00002 0.00000 0.00842 0.00836 -2.64840 D74 -1.79066 0.00038 0.00000 0.00662 0.00664 -1.78401 D75 2.65812 -0.00002 0.00000 -0.00827 -0.00821 2.64992 D76 0.00053 0.00000 0.00000 0.00005 0.00005 0.00058 D77 1.92316 0.00046 0.00000 0.02244 0.02248 1.94565 D78 -1.24081 0.00052 0.00000 0.03803 0.03805 -1.20277 D79 -0.02027 0.00001 0.00000 0.01577 0.01582 -0.00445 D80 3.09893 0.00007 0.00000 0.03136 0.03139 3.13032 D81 -2.71754 0.00021 0.00000 0.02957 0.02967 -2.68787 D82 0.40167 0.00027 0.00000 0.04516 0.04523 0.44690 D83 -0.67664 0.00009 0.00000 0.00244 0.00247 -0.67418 D84 1.26963 0.00015 0.00000 0.00027 0.00032 1.26996 D85 -2.41185 -0.00006 0.00000 -0.01210 -0.01206 -2.42391 D86 -1.92470 -0.00043 0.00000 -0.02257 -0.02262 -1.94733 D87 1.23951 -0.00051 0.00000 -0.03806 -0.03808 1.20143 D88 0.01886 0.00001 0.00000 -0.01595 -0.01600 0.00286 D89 -3.10011 -0.00007 0.00000 -0.03144 -0.03146 -3.13158 D90 2.71655 -0.00020 0.00000 -0.02967 -0.02977 2.68678 D91 -0.40242 -0.00028 0.00000 -0.04516 -0.04523 -0.44766 D92 0.68120 -0.00011 0.00000 -0.00185 -0.00187 0.67932 D93 -1.26373 -0.00017 0.00000 0.00057 0.00052 -1.26320 D94 2.41735 0.00006 0.00000 0.01287 0.01284 2.43019 D95 -0.03165 0.00005 0.00000 0.02606 0.02602 -0.00563 D96 3.09195 0.00013 0.00000 0.03851 0.03835 3.13031 D97 0.03217 -0.00006 0.00000 -0.02600 -0.02595 0.00622 D98 -3.09162 -0.00012 0.00000 -0.03853 -0.03837 -3.12999 D99 0.35669 0.00000 0.00000 -0.01034 -0.01031 0.34638 D100 -0.36562 0.00003 0.00000 0.00927 0.00924 -0.35638 Item Value Threshold Converged? Maximum Force 0.005639 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.047489 0.001800 NO RMS Displacement 0.011175 0.001200 NO Predicted change in Energy=-3.100991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378232 -0.761538 -0.571066 2 6 0 2.377138 0.759544 -0.574586 3 6 0 1.299208 1.355509 0.263059 4 6 0 0.872765 0.698691 1.414651 5 6 0 0.871442 -0.696160 1.415452 6 6 0 1.297751 -1.354964 0.264948 7 6 0 -0.310620 -0.702107 -1.016876 8 6 0 -0.311584 0.703806 -1.015686 9 6 0 -1.469026 1.137138 -0.186254 10 6 0 -1.468222 -1.138405 -0.189286 11 8 0 -2.140603 -0.001507 0.299182 12 8 0 -1.936737 -2.217861 0.133353 13 8 0 -1.938075 2.215416 0.139526 14 1 0 3.361069 -1.127874 -0.162654 15 1 0 2.309074 -1.145349 -1.622536 16 1 0 3.361223 1.129226 -0.172261 17 1 0 2.303425 1.138016 -1.627781 18 1 0 1.142636 2.441286 0.159436 19 1 0 0.395395 1.255314 2.235161 20 1 0 0.392588 -1.250972 2.236318 21 1 0 1.139254 -2.440530 0.162155 22 1 0 0.078856 -1.347356 -1.807749 23 1 0 0.076438 1.351193 -1.805457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521087 0.000000 3 C 2.518322 1.489549 0.000000 4 C 2.888211 2.494775 1.392633 0.000000 5 C 2.494182 2.889022 2.391723 1.394851 0.000000 6 C 1.489467 2.518142 2.710474 2.391637 1.392631 7 C 2.726207 3.091293 2.909221 3.045482 2.704353 8 C 3.095162 2.725234 2.157442 2.703562 3.044649 9 C 4.307487 3.884116 2.812950 2.870387 3.377016 10 C 3.883682 4.305515 3.752718 3.380496 2.871374 11 O 4.664208 4.663973 3.697985 3.288607 3.286489 12 O 4.608258 5.289200 4.822565 4.247505 3.441689 13 O 5.291285 4.609835 3.351820 3.439072 4.242481 14 H 1.125598 2.167985 3.255718 3.466393 2.979100 15 H 1.121465 2.175190 3.290835 3.832489 3.390860 16 H 2.168019 1.125590 2.119579 2.982628 3.471581 17 H 2.174983 1.121559 2.151984 3.390603 3.830933 18 H 3.509759 2.211569 1.101891 2.164493 3.390382 19 H 3.984249 3.473870 2.171659 1.100431 2.169515 20 H 3.473288 3.985197 3.392559 2.169538 1.100426 21 H 2.211717 3.509361 3.800747 3.390350 2.164557 22 H 2.675761 3.352882 3.617040 3.898776 3.382495 23 H 3.359406 2.675502 2.402903 3.380679 3.898454 6 7 8 9 10 6 C 0.000000 7 C 2.157813 0.000000 8 C 2.910072 1.405914 0.000000 9 C 3.750895 2.326942 1.488424 0.000000 10 C 2.811376 1.488389 2.326906 2.275545 0.000000 11 O 3.695307 2.360442 2.360435 1.408253 1.408273 12 O 3.350198 2.502957 3.535188 3.402487 1.220175 13 O 4.820157 3.535225 2.502989 1.220173 3.402498 14 H 2.119361 3.793715 4.191789 5.334853 4.829375 15 H 2.151584 2.725085 3.264275 4.641842 4.040077 16 H 3.258875 4.189223 3.792342 4.830276 5.335352 17 H 3.287667 3.254611 2.720565 4.038489 4.634294 18 H 3.800882 3.657401 2.552352 2.939572 4.444364 19 H 3.392571 3.860790 3.372238 3.058314 3.883413 20 H 2.171735 3.373282 3.859087 3.877826 3.059222 21 H 1.101881 2.552325 3.657744 4.441196 2.935638 22 H 2.404545 1.092482 2.233175 3.346325 2.248673 23 H 3.619596 2.233320 1.092432 2.248576 3.346055 11 12 13 14 15 11 O 0.000000 12 O 2.231878 0.000000 13 O 2.231873 4.433281 0.000000 14 H 5.634748 5.416866 6.272944 0.000000 15 H 4.980060 4.718087 5.695426 1.799515 0.000000 16 H 5.636568 6.274135 5.418448 2.257121 2.895515 17 H 4.976051 5.687045 4.719586 2.898183 2.283378 18 H 4.094682 5.584878 3.089044 4.214747 4.171325 19 H 3.429125 4.681813 3.280024 4.497147 4.930231 20 H 3.425013 3.283762 4.673796 3.818651 4.309853 21 H 4.089629 3.084175 5.581066 2.600966 2.496216 22 H 3.343121 2.930576 4.533567 3.677966 2.246995 23 H 3.342839 4.533211 2.930546 4.430957 3.354229 16 17 18 19 20 16 H 0.000000 17 H 1.799320 0.000000 18 H 2.598779 2.498017 0.000000 19 H 3.822004 4.310065 2.504702 0.000000 20 H 4.503264 4.928471 4.302183 2.506288 0.000000 21 H 4.218072 4.167152 4.881818 4.302319 2.504938 22 H 4.425179 3.340385 4.399459 4.818631 4.057363 23 H 3.675107 2.244212 2.487143 4.054321 4.817381 21 22 23 21 H 0.000000 22 H 2.489979 0.000000 23 H 4.402072 2.698551 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.399729 0.762609 -0.500941 2 6 0 -2.399200 -0.758468 -0.506242 3 6 0 -1.294075 -1.355676 0.294257 4 6 0 -0.829225 -0.700300 1.431720 5 6 0 -0.827466 0.694549 1.434078 6 6 0 -1.291761 1.354792 0.299208 7 6 0 0.272719 0.703009 -1.036357 8 6 0 0.273310 -0.702905 -1.036814 9 6 0 1.457676 -1.137491 -0.246992 10 6 0 1.457438 1.138054 -0.247383 11 8 0 2.145421 0.000420 0.217056 12 8 0 1.936783 2.217016 0.060671 13 8 0 1.937024 -2.216265 0.061707 14 1 0 -3.368273 1.128724 -0.059518 15 1 0 -2.365608 1.147619 -1.553694 16 1 0 -3.369410 -1.128364 -0.071705 17 1 0 -2.360807 -1.135740 -1.561745 18 1 0 -1.141369 -2.441372 0.184217 19 1 0 -0.324885 -1.257994 2.235192 20 1 0 -0.321306 1.248289 2.239133 21 1 0 -1.136467 2.440436 0.192425 22 1 0 -0.142759 1.349271 -1.813042 23 1 0 -0.141057 -1.349279 -1.813930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2604893 0.8649896 0.6555781 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 469.3202880386 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000053 -0.001410 -0.000009 Ang= -0.16 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) = -0.514411124376E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000618694 -0.000863100 -0.000184782 2 6 0.000670581 0.000874377 -0.000187870 3 6 -0.000328906 0.001086472 -0.001377034 4 6 -0.000585494 0.001191934 0.001419480 5 6 -0.000575579 -0.001190996 0.001439607 6 6 -0.000377743 -0.001111678 -0.001333442 7 6 0.000658769 -0.003438559 0.000227473 8 6 0.000721155 0.003434812 0.000296659 9 6 -0.000924179 0.000846522 0.000206214 10 6 -0.000878436 -0.000852123 0.000254289 11 8 0.000179873 0.000001652 -0.000029304 12 8 -0.000317328 -0.001547301 0.000058593 13 8 -0.000314882 0.001543502 0.000065486 14 1 0.000402808 -0.000215080 0.000163578 15 1 -0.000191323 -0.000440187 -0.000585735 16 1 0.000397256 0.000200604 0.000185152 17 1 -0.000224153 0.000467031 -0.000526453 18 1 0.000204472 0.000472817 0.000022360 19 1 0.000017477 0.000224405 0.000258991 20 1 0.000012939 -0.000220674 0.000256539 21 1 0.000206855 -0.000473611 0.000019120 22 1 0.000327389 -0.000139696 -0.000288789 23 1 0.000299754 0.000148875 -0.000360132 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438559 RMS 0.000868665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003999344 RMS 0.000567905 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 4 5 6 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06056 0.00322 0.00558 0.00973 0.01239 Eigenvalues --- 0.01624 0.01720 0.01945 0.02068 0.02391 Eigenvalues --- 0.02476 0.02912 0.03263 0.03386 0.03463 Eigenvalues --- 0.03635 0.03781 0.04433 0.04813 0.04905 Eigenvalues --- 0.05542 0.05995 0.06088 0.06864 0.06918 Eigenvalues --- 0.07337 0.08056 0.08148 0.09254 0.09379 Eigenvalues --- 0.09638 0.10746 0.11298 0.14051 0.15648 Eigenvalues --- 0.15783 0.17317 0.21042 0.23492 0.24005 Eigenvalues --- 0.24310 0.24999 0.26941 0.30429 0.30500 Eigenvalues --- 0.31020 0.32372 0.32606 0.32743 0.32854 Eigenvalues --- 0.33269 0.33373 0.33517 0.33602 0.34451 Eigenvalues --- 0.34795 0.35863 0.40568 0.44229 0.44737 Eigenvalues --- 0.55200 0.99590 1.027101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R15 D73 R17 D75 1 0.54205 0.54126 -0.14282 -0.14192 0.14178 D82 D91 R11 D53 D34 1 -0.12102 0.12054 0.11390 -0.11362 0.11358 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.08672 -0.00286 -0.00101 -0.06056 2 R2 -0.05538 -0.01292 -0.00065 0.00322 3 R3 0.06549 -0.00035 0.00002 0.00558 4 R4 0.06191 0.00000 0.00000 0.00973 5 R5 -0.05532 -0.01369 -0.00001 0.01239 6 R6 0.06549 -0.00034 -0.00020 0.01624 7 R7 0.06205 -0.00036 0.00000 0.01720 8 R8 0.01517 -0.10939 0.00000 0.01945 9 R9 -0.33917 0.54205 -0.00005 0.02068 10 R10 0.03653 -0.00388 -0.00033 0.02391 11 R11 -0.02894 0.11390 0.00001 0.02476 12 R12 0.03230 0.00245 0.00000 0.02912 13 R13 0.01530 -0.10924 -0.00002 0.03263 14 R14 0.03229 0.00243 -0.00016 0.03386 15 R15 -0.33913 0.54126 0.00002 0.03463 16 R16 0.03652 -0.00391 0.00006 0.03635 17 R17 0.04402 -0.14192 0.00000 0.03781 18 R18 0.02338 0.00200 0.00000 0.04433 19 R19 0.02933 -0.00673 0.00002 0.04813 20 R20 0.02336 0.00213 -0.00022 0.04905 21 R21 0.02926 -0.00624 0.00006 0.05542 22 R22 0.02092 -0.00773 -0.00017 0.05995 23 R23 0.04419 -0.00745 0.00000 0.06088 24 R24 0.02089 -0.00772 -0.00003 0.06864 25 R25 0.04420 -0.00745 0.00000 0.06918 26 R26 -0.22298 0.04356 0.00002 0.07337 27 R27 -0.22654 0.04461 0.00004 0.08056 28 A1 0.01328 0.01711 -0.00068 0.08148 29 A2 -0.00430 -0.00927 -0.00002 0.09254 30 A3 -0.02790 -0.00150 0.00052 0.09379 31 A4 0.01226 -0.02268 -0.00037 0.09638 32 A5 -0.00923 0.01284 0.00004 0.10746 33 A6 0.01738 0.00182 0.00001 0.11298 34 A7 0.01360 0.01702 -0.00001 0.14051 35 A8 -0.00428 -0.00919 -0.00001 0.15648 36 A9 -0.02836 -0.00112 -0.00023 0.15783 37 A10 0.01223 -0.02263 -0.00001 0.17317 38 A11 -0.00880 0.01193 0.00024 0.21042 39 A12 0.01704 0.00236 -0.00081 0.23492 40 A13 -0.00312 0.02847 0.00006 0.24005 41 A14 0.02572 -0.06403 -0.00003 0.24310 42 A15 -0.00659 0.00104 0.00000 0.24999 43 A16 -0.03678 -0.02619 0.00044 0.26941 44 A17 0.01594 0.01669 0.00001 0.30429 45 A18 -0.00415 -0.02975 0.00030 0.30500 46 A19 -0.01011 0.01386 0.00001 0.31020 47 A20 0.01082 0.01737 -0.00069 0.32372 48 A21 0.01639 -0.02805 0.00003 0.32606 49 A22 -0.01014 0.01371 0.00000 0.32743 50 A23 0.01639 -0.02807 -0.00002 0.32854 51 A24 0.01085 0.01744 -0.00139 0.33269 52 A25 -0.00374 0.02870 0.00001 0.33373 53 A26 0.02622 -0.06430 0.00384 0.33517 54 A27 -0.00622 0.00091 0.00003 0.33602 55 A28 -0.03625 -0.02633 0.00100 0.34451 56 A29 0.01595 0.01688 0.00000 0.34795 57 A30 -0.00455 -0.02987 0.00009 0.35863 58 A31 0.01308 -0.01418 -0.00208 0.40568 59 A32 0.04654 -0.03172 0.00523 0.44229 60 A33 0.00740 -0.08542 0.00000 0.44737 61 A34 -0.01484 0.01664 0.00026 0.55200 62 A35 -0.02184 0.03514 0.00000 0.99590 63 A36 0.00589 0.01560 0.00213 1.02710 64 A37 0.01252 -0.01438 0.000001000.00000 65 A38 0.04790 -0.03142 0.000001000.00000 66 A39 0.00589 -0.08447 0.000001000.00000 67 A40 -0.01484 0.01640 0.000001000.00000 68 A41 -0.02136 0.03504 0.000001000.00000 69 A42 0.00589 0.01534 0.000001000.00000 70 A43 0.03332 -0.00376 0.000001000.00000 71 A44 0.09111 0.00667 0.000001000.00000 72 A45 -0.12455 -0.00298 0.000001000.00000 73 A46 0.03339 -0.00383 0.000001000.00000 74 A47 0.09105 0.00669 0.000001000.00000 75 A48 -0.12455 -0.00293 0.000001000.00000 76 A49 -0.03568 -0.02510 0.000001000.00000 77 A50 -0.03289 0.06054 0.000001000.00000 78 A51 -0.03143 0.06112 0.000001000.00000 79 A52 0.00221 0.06096 0.000001000.00000 80 A53 0.00045 0.06054 0.000001000.00000 81 D1 0.00352 -0.00151 0.000001000.00000 82 D2 0.02486 -0.02563 0.000001000.00000 83 D3 0.02692 -0.02869 0.000001000.00000 84 D4 -0.01763 0.02266 0.000001000.00000 85 D5 0.00371 -0.00146 0.000001000.00000 86 D6 0.00578 -0.00452 0.000001000.00000 87 D7 -0.02033 0.02664 0.000001000.00000 88 D8 0.00101 0.00252 0.000001000.00000 89 D9 0.00307 -0.00054 0.000001000.00000 90 D10 -0.00581 0.10847 0.000001000.00000 91 D11 -0.03321 0.04478 0.000001000.00000 92 D12 -0.02581 -0.02250 0.000001000.00000 93 D13 0.00558 0.09179 0.000001000.00000 94 D14 -0.02182 0.02809 0.000001000.00000 95 D15 -0.01442 -0.03919 0.000001000.00000 96 D16 0.02823 0.08803 0.000001000.00000 97 D17 0.00082 0.02434 0.000001000.00000 98 D18 0.00823 -0.04294 0.000001000.00000 99 D19 -0.03900 0.02415 0.000001000.00000 100 D20 -0.04850 0.05414 0.000001000.00000 101 D21 -0.02907 0.03491 0.000001000.00000 102 D22 0.00062 -0.10624 0.000001000.00000 103 D23 0.02880 -0.04274 0.000001000.00000 104 D24 0.02129 0.02419 0.000001000.00000 105 D25 -0.01099 -0.08962 0.000001000.00000 106 D26 0.01719 -0.02613 0.000001000.00000 107 D27 0.00968 0.04081 0.000001000.00000 108 D28 -0.03345 -0.08604 0.000001000.00000 109 D29 -0.00526 -0.02255 0.000001000.00000 110 D30 -0.01278 0.04439 0.000001000.00000 111 D31 0.04501 -0.02696 0.000001000.00000 112 D32 0.05411 -0.05645 0.000001000.00000 113 D33 0.03468 -0.03711 0.000001000.00000 114 D34 0.00455 0.11358 0.000001000.00000 115 D35 -0.10804 0.09577 0.000001000.00000 116 D36 0.01188 0.02888 0.000001000.00000 117 D37 -0.10072 0.01107 0.000001000.00000 118 D38 -0.01170 -0.01821 0.000001000.00000 119 D39 -0.12430 -0.03602 0.000001000.00000 120 D40 -0.02978 0.01136 0.000001000.00000 121 D41 -0.02286 0.01224 0.000001000.00000 122 D42 -0.01199 0.00996 0.000001000.00000 123 D43 -0.02517 -0.00096 0.000001000.00000 124 D44 -0.01826 -0.00007 0.000001000.00000 125 D45 -0.00739 -0.00236 0.000001000.00000 126 D46 -0.03209 -0.00538 0.000001000.00000 127 D47 -0.02517 -0.00450 0.000001000.00000 128 D48 -0.01430 -0.00678 0.000001000.00000 129 D49 0.00074 -0.00053 0.000001000.00000 130 D50 -0.11109 -0.02230 0.000001000.00000 131 D51 0.11231 0.02188 0.000001000.00000 132 D52 0.00049 0.00010 0.000001000.00000 133 D53 -0.00384 -0.11362 0.000001000.00000 134 D54 -0.01194 -0.02864 0.000001000.00000 135 D55 0.01178 0.01863 0.000001000.00000 136 D56 0.10901 -0.09644 0.000001000.00000 137 D57 0.10090 -0.01146 0.000001000.00000 138 D58 0.12462 0.03581 0.000001000.00000 139 D59 0.02649 -0.01020 0.000001000.00000 140 D60 0.01998 -0.01131 0.000001000.00000 141 D61 0.00894 -0.00918 0.000001000.00000 142 D62 0.02143 0.00220 0.000001000.00000 143 D63 0.01492 0.00109 0.000001000.00000 144 D64 0.00387 0.00322 0.000001000.00000 145 D65 0.02839 0.00675 0.000001000.00000 146 D66 0.02189 0.00564 0.000001000.00000 147 D67 0.01084 0.00778 0.000001000.00000 148 D68 0.00232 -0.00096 0.000001000.00000 149 D69 -0.05052 0.03344 0.000001000.00000 150 D70 0.01009 -0.10827 0.000001000.00000 151 D71 0.05385 -0.03550 0.000001000.00000 152 D72 0.00101 -0.00110 0.000001000.00000 153 D73 0.06162 -0.14282 0.000001000.00000 154 D74 -0.00766 0.10738 0.000001000.00000 155 D75 -0.06050 0.14178 0.000001000.00000 156 D76 0.00011 0.00006 0.000001000.00000 157 D77 0.14811 0.00982 0.000001000.00000 158 D78 0.12632 -0.00450 0.000001000.00000 159 D79 0.11998 0.03278 0.000001000.00000 160 D80 0.09819 0.01845 0.000001000.00000 161 D81 0.18611 -0.10669 0.000001000.00000 162 D82 0.16431 -0.12102 0.000001000.00000 163 D83 -0.03611 0.01039 0.000001000.00000 164 D84 -0.01965 -0.06487 0.000001000.00000 165 D85 -0.09520 0.09665 0.000001000.00000 166 D86 -0.14980 -0.00779 0.000001000.00000 167 D87 -0.12753 0.00527 0.000001000.00000 168 D88 -0.12173 -0.03092 0.000001000.00000 169 D89 -0.09946 -0.01785 0.000001000.00000 170 D90 -0.18683 0.10747 0.000001000.00000 171 D91 -0.16456 0.12054 0.000001000.00000 172 D92 0.04093 -0.01283 0.000001000.00000 173 D93 0.02619 0.06203 0.000001000.00000 174 D94 0.10069 -0.09818 0.000001000.00000 175 D95 0.19659 0.05146 0.000001000.00000 176 D96 0.17987 0.04120 0.000001000.00000 177 D97 -0.19594 -0.05218 0.000001000.00000 178 D98 -0.17955 -0.04092 0.000001000.00000 179 D99 0.01336 0.06081 0.000001000.00000 180 D100 -0.02212 -0.05728 0.000001000.00000 RFO step: Lambda0=1.678703483D-05 Lambda=-2.75888233D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01235991 RMS(Int)= 0.00016461 Iteration 2 RMS(Cart)= 0.00021132 RMS(Int)= 0.00002880 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87444 0.00223 0.00000 0.00998 0.00997 2.88441 R2 2.81468 0.00113 0.00000 0.00511 0.00513 2.81981 R3 2.12707 0.00048 0.00000 0.00179 0.00179 2.12886 R4 2.11926 0.00061 0.00000 0.00376 0.00374 2.12300 R5 2.81484 0.00108 0.00000 0.00487 0.00489 2.81973 R6 2.12706 0.00048 0.00000 0.00178 0.00178 2.12884 R7 2.11944 0.00058 0.00000 0.00366 0.00364 2.12308 R8 2.63170 0.00200 0.00000 0.00656 0.00656 2.63825 R9 4.07697 0.00010 0.00000 0.01277 0.01278 4.08976 R10 2.08227 0.00043 0.00000 0.00212 0.00212 2.08439 R11 2.63589 0.00233 0.00000 0.01183 0.01182 2.64771 R12 2.07951 0.00030 0.00000 0.00215 0.00215 2.08166 R13 2.63169 0.00200 0.00000 0.00661 0.00660 2.63829 R14 2.07950 0.00030 0.00000 0.00214 0.00214 2.08164 R15 4.07767 0.00008 0.00000 0.01230 0.01232 4.08999 R16 2.08225 0.00044 0.00000 0.00212 0.00212 2.08437 R17 2.65679 0.00400 0.00000 0.01286 0.01289 2.66968 R18 2.81265 0.00116 0.00000 0.00597 0.00597 2.81862 R19 2.06449 0.00044 0.00000 0.00252 0.00254 2.06704 R20 2.81271 0.00117 0.00000 0.00600 0.00601 2.81873 R21 2.06440 0.00047 0.00000 0.00266 0.00268 2.06708 R22 2.66121 0.00152 0.00000 0.00539 0.00538 2.66659 R23 2.30579 0.00150 0.00000 0.00226 0.00226 2.30805 R24 2.66125 0.00152 0.00000 0.00538 0.00537 2.66662 R25 2.30580 0.00151 0.00000 0.00227 0.00227 2.30806 R26 4.24620 -0.00004 0.00000 -0.06272 -0.06274 4.18347 R27 4.24095 -0.00003 0.00000 -0.06255 -0.06257 4.17838 A1 1.98143 0.00013 0.00000 0.00199 0.00197 1.98341 A2 1.90385 -0.00006 0.00000 0.00197 0.00197 1.90582 A3 1.91774 0.00018 0.00000 0.00006 0.00006 1.91780 A4 1.87558 0.00000 0.00000 0.00156 0.00156 1.87713 A5 1.92321 -0.00027 0.00000 -0.00480 -0.00479 1.91842 A6 1.85736 0.00000 0.00000 -0.00086 -0.00085 1.85650 A7 1.98157 0.00014 0.00000 0.00200 0.00198 1.98355 A8 1.90390 -0.00006 0.00000 0.00207 0.00207 1.90597 A9 1.91736 0.00018 0.00000 0.00019 0.00018 1.91755 A10 1.87578 0.00000 0.00000 0.00170 0.00169 1.87747 A11 1.92356 -0.00029 0.00000 -0.00535 -0.00534 1.91823 A12 1.85696 0.00002 0.00000 -0.00064 -0.00064 1.85632 A13 2.09198 -0.00005 0.00000 0.00348 0.00342 2.09540 A14 1.65703 -0.00004 0.00000 -0.00882 -0.00879 1.64825 A15 2.03107 -0.00003 0.00000 -0.00179 -0.00175 2.02932 A16 1.69011 0.00008 0.00000 -0.00365 -0.00363 1.68648 A17 2.09323 0.00003 0.00000 -0.00012 -0.00012 2.09312 A18 1.70704 0.00009 0.00000 0.00846 0.00844 1.71548 A19 2.06281 -0.00008 0.00000 0.00136 0.00135 2.06416 A20 2.10696 -0.00002 0.00000 -0.00130 -0.00130 2.10566 A21 2.10016 0.00012 0.00000 -0.00113 -0.00113 2.09903 A22 2.06269 -0.00009 0.00000 0.00132 0.00130 2.06400 A23 2.10020 0.00013 0.00000 -0.00117 -0.00117 2.09903 A24 2.10709 -0.00002 0.00000 -0.00130 -0.00130 2.10580 A25 2.09126 -0.00005 0.00000 0.00343 0.00337 2.09463 A26 1.65764 -0.00005 0.00000 -0.00890 -0.00887 1.64877 A27 2.03141 -0.00003 0.00000 -0.00172 -0.00168 2.02973 A28 1.69054 0.00008 0.00000 -0.00349 -0.00347 1.68707 A29 2.09335 0.00004 0.00000 -0.00010 -0.00009 2.09326 A30 1.70666 0.00009 0.00000 0.00828 0.00825 1.71491 A31 1.87818 -0.00002 0.00000 0.00057 0.00055 1.87873 A32 1.73222 0.00026 0.00000 0.01492 0.01492 1.74714 A33 1.55641 -0.00006 0.00000 -0.00926 -0.00930 1.54710 A34 1.86725 0.00003 0.00000 0.00078 0.00073 1.86798 A35 2.20369 -0.00013 0.00000 -0.00761 -0.00761 2.19608 A36 2.10211 0.00003 0.00000 0.00502 0.00505 2.10716 A37 1.87765 -0.00004 0.00000 0.00042 0.00040 1.87805 A38 1.73388 0.00028 0.00000 0.01556 0.01556 1.74943 A39 1.55509 -0.00005 0.00000 -0.00892 -0.00897 1.54612 A40 1.86726 0.00002 0.00000 0.00065 0.00059 1.86785 A41 2.20403 -0.00012 0.00000 -0.00760 -0.00761 2.19642 A42 2.10197 0.00002 0.00000 0.00474 0.00477 2.10674 A43 1.90449 -0.00078 0.00000 -0.00425 -0.00437 1.90012 A44 2.35321 -0.00014 0.00000 0.00147 0.00147 2.35468 A45 2.02547 0.00092 0.00000 0.00287 0.00288 2.02835 A46 1.90451 -0.00078 0.00000 -0.00430 -0.00442 1.90009 A47 2.35321 -0.00014 0.00000 0.00148 0.00149 2.35470 A48 2.02545 0.00093 0.00000 0.00290 0.00292 2.02837 A49 1.88125 0.00151 0.00000 0.00733 0.00718 1.88842 A50 1.74087 0.00004 0.00000 0.01038 0.01033 1.75121 A51 1.74327 0.00007 0.00000 0.01099 0.01094 1.75421 A52 1.81427 0.00021 0.00000 0.01710 0.01717 1.83144 A53 1.81207 0.00019 0.00000 0.01670 0.01676 1.82883 D1 0.00406 -0.00001 0.00000 -0.00024 -0.00024 0.00383 D2 2.09531 0.00004 0.00000 0.00466 0.00465 2.09996 D3 -2.15866 0.00013 0.00000 0.00518 0.00517 -2.15348 D4 -2.08680 -0.00005 0.00000 -0.00490 -0.00489 -2.09169 D5 0.00445 -0.00001 0.00000 0.00000 0.00000 0.00445 D6 2.03366 0.00008 0.00000 0.00052 0.00052 2.03419 D7 2.16652 -0.00013 0.00000 -0.00503 -0.00503 2.16148 D8 -2.02542 -0.00008 0.00000 -0.00014 -0.00014 -2.02556 D9 0.00379 0.00001 0.00000 0.00038 0.00038 0.00418 D10 -0.56958 -0.00002 0.00000 0.01232 0.01232 -0.55725 D11 1.19046 0.00003 0.00000 0.00357 0.00358 1.19404 D12 2.95749 0.00009 0.00000 0.00796 0.00797 2.96546 D13 1.53729 -0.00001 0.00000 0.01713 0.01713 1.55442 D14 -2.98586 0.00004 0.00000 0.00838 0.00839 -2.97747 D15 -1.21883 0.00010 0.00000 0.01277 0.01278 -1.20605 D16 -2.72905 -0.00015 0.00000 0.01447 0.01448 -2.71458 D17 -0.96901 -0.00009 0.00000 0.00572 0.00573 -0.96328 D18 0.79801 -0.00003 0.00000 0.01011 0.01012 0.80814 D19 -1.60473 -0.00006 0.00000 0.00487 0.00488 -1.59985 D20 0.59126 0.00005 0.00000 0.00405 0.00406 0.59532 D21 2.61954 -0.00009 0.00000 0.00298 0.00299 2.62254 D22 0.56352 0.00003 0.00000 -0.01205 -0.01206 0.55146 D23 -1.19580 -0.00002 0.00000 -0.00317 -0.00318 -1.19897 D24 -2.96288 -0.00009 0.00000 -0.00780 -0.00782 -2.97070 D25 -1.54364 0.00002 0.00000 -0.01708 -0.01708 -1.56072 D26 2.98023 -0.00003 0.00000 -0.00820 -0.00820 2.97203 D27 1.21315 -0.00010 0.00000 -0.01283 -0.01284 1.20031 D28 2.72287 0.00015 0.00000 -0.01446 -0.01447 2.70840 D29 0.96355 0.00010 0.00000 -0.00557 -0.00559 0.95796 D30 -0.80353 0.00003 0.00000 -0.01021 -0.01023 -0.81376 D31 1.61138 0.00004 0.00000 -0.00551 -0.00553 1.60585 D32 -0.58476 -0.00006 0.00000 -0.00440 -0.00441 -0.58918 D33 -2.61325 0.00008 0.00000 -0.00332 -0.00334 -2.61659 D34 -0.59197 0.00004 0.00000 0.01314 0.01313 -0.57883 D35 2.72329 -0.00009 0.00000 0.02016 0.02016 2.74345 D36 1.14850 0.00002 0.00000 0.00135 0.00136 1.14987 D37 -1.81943 -0.00011 0.00000 0.00838 0.00839 -1.81104 D38 2.94817 0.00018 0.00000 0.00906 0.00906 2.95723 D39 -0.01976 0.00005 0.00000 0.01609 0.01608 -0.00368 D40 1.10438 -0.00012 0.00000 0.00129 0.00129 1.10567 D41 3.04636 0.00001 0.00000 0.00840 0.00841 3.05477 D42 -1.12988 0.00004 0.00000 0.01283 0.01281 -1.11707 D43 -1.00591 -0.00007 0.00000 0.00005 0.00004 -1.00588 D44 0.93606 0.00006 0.00000 0.00717 0.00716 0.94322 D45 3.04301 0.00009 0.00000 0.01160 0.01156 3.05457 D46 -3.12790 -0.00014 0.00000 -0.00087 -0.00088 -3.12878 D47 -1.18593 -0.00002 0.00000 0.00624 0.00624 -1.17969 D48 0.92102 0.00002 0.00000 0.01068 0.01064 0.93166 D49 0.00095 0.00000 0.00000 -0.00030 -0.00030 0.00065 D50 -2.96809 -0.00012 0.00000 0.00724 0.00724 -2.96086 D51 2.96958 0.00011 0.00000 -0.00731 -0.00731 2.96227 D52 0.00054 0.00000 0.00000 0.00022 0.00022 0.00076 D53 0.59270 -0.00004 0.00000 -0.01285 -0.01285 0.57985 D54 -1.14858 -0.00002 0.00000 -0.00105 -0.00107 -1.14965 D55 -2.94810 -0.00018 0.00000 -0.00865 -0.00865 -2.95675 D56 -2.72216 0.00008 0.00000 -0.02040 -0.02040 -2.74256 D57 1.81975 0.00011 0.00000 -0.00861 -0.00862 1.81113 D58 0.02023 -0.00005 0.00000 -0.01621 -0.01620 0.00403 D59 -1.10828 0.00012 0.00000 -0.00121 -0.00120 -1.10948 D60 -3.04973 -0.00001 0.00000 -0.00825 -0.00826 -3.05799 D61 1.12626 -0.00005 0.00000 -0.01287 -0.01285 1.11341 D62 1.00147 0.00007 0.00000 -0.00002 -0.00001 1.00147 D63 -0.93998 -0.00006 0.00000 -0.00707 -0.00706 -0.94704 D64 -3.04718 -0.00010 0.00000 -0.01169 -0.01165 -3.05883 D65 3.12360 0.00015 0.00000 0.00093 0.00094 3.12453 D66 1.18215 0.00002 0.00000 -0.00612 -0.00612 1.17603 D67 -0.92505 -0.00002 0.00000 -0.01074 -0.01071 -0.93576 D68 0.00259 0.00000 0.00000 -0.00003 -0.00003 0.00256 D69 -1.84666 -0.00030 0.00000 -0.01798 -0.01798 -1.86464 D70 1.78718 -0.00016 0.00000 -0.01525 -0.01523 1.77196 D71 1.85019 0.00029 0.00000 0.01732 0.01732 1.86751 D72 0.00094 -0.00001 0.00000 -0.00063 -0.00064 0.00030 D73 -2.64840 0.00014 0.00000 0.00210 0.00212 -2.64628 D74 -1.78401 0.00016 0.00000 0.01552 0.01550 -1.76852 D75 2.64992 -0.00014 0.00000 -0.00243 -0.00245 2.64746 D76 0.00058 0.00001 0.00000 0.00031 0.00031 0.00088 D77 1.94565 0.00006 0.00000 0.02537 0.02534 1.97099 D78 -1.20277 -0.00003 0.00000 0.04111 0.04111 -1.16166 D79 -0.00445 -0.00003 0.00000 0.01864 0.01858 0.01413 D80 3.13032 -0.00012 0.00000 0.03439 0.03434 -3.11852 D81 -2.68787 0.00015 0.00000 0.02450 0.02449 -2.66338 D82 0.44690 0.00006 0.00000 0.04024 0.04026 0.48716 D83 -0.67418 -0.00013 0.00000 -0.00054 -0.00056 -0.67473 D84 1.26996 -0.00024 0.00000 -0.00912 -0.00904 1.26092 D85 -2.42391 -0.00039 0.00000 -0.01285 -0.01284 -2.43675 D86 -1.94733 -0.00002 0.00000 -0.02435 -0.02433 -1.97165 D87 1.20143 0.00004 0.00000 -0.04106 -0.04106 1.16037 D88 0.00286 0.00005 0.00000 -0.01757 -0.01750 -0.01464 D89 -3.13158 0.00012 0.00000 -0.03428 -0.03423 3.11738 D90 2.68678 -0.00013 0.00000 -0.02420 -0.02420 2.66258 D91 -0.44766 -0.00007 0.00000 -0.04091 -0.04093 -0.48858 D92 0.67932 0.00010 0.00000 0.00014 0.00016 0.67948 D93 -1.26320 0.00022 0.00000 0.00864 0.00855 -1.25465 D94 2.43019 0.00039 0.00000 0.01337 0.01336 2.44355 D95 -0.00563 -0.00007 0.00000 0.02916 0.02919 0.02356 D96 3.13031 -0.00013 0.00000 0.04235 0.04240 -3.11048 D97 0.00622 0.00007 0.00000 -0.02955 -0.02959 -0.02337 D98 -3.12999 0.00014 0.00000 -0.04198 -0.04203 3.11117 D99 0.34638 -0.00019 0.00000 -0.00286 -0.00284 0.34354 D100 -0.35638 0.00022 0.00000 0.00348 0.00346 -0.35292 Item Value Threshold Converged? Maximum Force 0.003999 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.080432 0.001800 NO RMS Displacement 0.012358 0.001200 NO Predicted change in Energy=-1.344062D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378448 -0.764193 -0.575090 2 6 0 2.377535 0.762168 -0.578325 3 6 0 1.307682 1.361874 0.271524 4 6 0 0.878053 0.701763 1.424250 5 6 0 0.876761 -0.699345 1.425069 6 6 0 1.305965 -1.361404 0.273276 7 6 0 -0.308850 -0.705466 -1.009863 8 6 0 -0.309795 0.707269 -1.008729 9 6 0 -1.483062 1.142428 -0.196960 10 6 0 -1.481689 -1.143662 -0.199217 11 8 0 -2.173683 -0.001472 0.256620 12 8 0 -1.939597 -2.223557 0.141229 13 8 0 -1.941845 2.221073 0.146241 14 1 0 3.367587 -1.133163 -0.181933 15 1 0 2.292674 -1.148542 -1.627249 16 1 0 3.367904 1.134131 -0.191168 17 1 0 2.286897 1.141691 -1.631874 18 1 0 1.158277 2.450235 0.172624 19 1 0 0.392362 1.257884 2.241738 20 1 0 0.389431 -1.253615 2.242825 21 1 0 1.154337 -2.449510 0.175046 22 1 0 0.094411 -1.344808 -1.800485 23 1 0 0.091824 1.348739 -1.798496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526365 0.000000 3 C 2.526550 1.492138 0.000000 4 C 2.897856 2.502480 1.396104 0.000000 5 C 2.501980 2.898609 2.401038 1.401109 0.000000 6 C 1.492181 2.526469 2.723279 2.400939 1.396125 7 C 2.722875 3.091414 2.920450 3.051875 2.708248 8 C 3.095140 2.722132 2.164206 2.707471 3.051205 9 C 4.323129 3.897980 2.838289 2.897822 3.404684 10 C 3.896913 4.320824 3.778875 3.407289 2.897932 11 O 4.689923 4.689762 3.738829 3.342304 3.340286 12 O 4.613932 5.298108 4.839124 4.259436 3.450123 13 O 5.300666 4.616324 3.363532 3.448687 4.255442 14 H 1.126547 2.174766 3.267115 3.484904 2.995808 15 H 1.123442 2.181343 3.298142 3.838806 3.394589 16 H 2.174868 1.126533 2.123785 2.999312 3.489935 17 H 2.181186 1.123485 2.151806 3.393859 3.837030 18 H 3.518585 2.213614 1.103011 2.168467 3.401136 19 H 3.995979 3.484164 2.174940 1.101568 2.175393 20 H 3.483728 3.996852 3.401469 2.175389 1.101558 21 H 2.213920 3.518332 3.815687 3.401083 2.168567 22 H 2.656225 3.338515 3.618201 3.898905 3.381256 23 H 3.345124 2.656569 2.400723 3.379768 3.898993 6 7 8 9 10 6 C 0.000000 7 C 2.164331 0.000000 8 C 2.921236 1.412736 0.000000 9 C 3.777429 2.335444 1.491606 0.000000 10 C 2.835785 1.491547 2.335506 2.286091 0.000000 11 O 3.735993 2.361607 2.361673 1.411099 1.411113 12 O 3.360717 2.507778 3.545194 3.413599 1.221375 13 O 4.837205 3.545121 2.507817 1.221370 3.413580 14 H 2.123581 3.792702 4.194510 5.357923 4.849318 15 H 2.151953 2.710242 3.255679 4.642247 4.035482 16 H 3.270320 4.192004 3.791581 4.850976 5.357887 17 H 3.295043 3.246043 2.705520 4.033803 4.634392 18 H 3.815827 3.675485 2.566858 2.970458 4.474794 19 H 3.401496 3.862557 3.370717 3.078602 3.903556 20 H 2.175034 3.371653 3.860904 3.898692 3.078433 21 H 1.103003 2.566440 3.675630 4.471720 2.965459 22 H 2.401795 1.093828 2.236354 3.353514 2.255794 23 H 3.620946 2.236569 1.093853 2.255603 3.353460 11 12 13 14 15 11 O 0.000000 12 O 2.237359 0.000000 13 O 2.237329 4.444634 0.000000 14 H 5.672630 5.427670 6.288773 0.000000 15 H 4.981273 4.711188 5.694798 1.801281 0.000000 16 H 5.674442 6.289207 5.430352 2.267313 2.903282 17 H 4.976948 5.686128 4.712644 2.906060 2.290246 18 H 4.137618 5.607330 3.108692 4.224631 4.180622 19 H 3.480124 4.687281 3.281367 4.521421 4.936712 20 H 3.475979 3.283576 4.680168 3.842313 4.314029 21 H 4.132223 3.102358 5.603706 2.599746 2.497318 22 H 3.343723 2.946123 4.544402 3.657620 2.213796 23 H 3.343515 4.544283 2.945976 4.416304 3.333089 16 17 18 19 20 16 H 0.000000 17 H 1.801186 0.000000 18 H 2.597485 2.498457 0.000000 19 H 3.845542 4.313656 2.507899 0.000000 20 H 4.527355 4.934689 4.312233 2.511500 0.000000 21 H 4.228058 4.176647 4.899748 4.312376 2.508178 22 H 4.410306 3.319353 4.407644 4.816881 4.055083 23 H 3.655443 2.211103 2.497185 4.052415 4.815920 21 22 23 21 H 0.000000 22 H 2.499306 0.000000 23 H 4.410272 2.693549 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400901 0.764737 -0.513649 2 6 0 -2.400278 -0.761620 -0.518252 3 6 0 -1.305952 -1.362185 0.299213 4 6 0 -0.842498 -0.703135 1.439376 5 6 0 -0.841005 0.697971 1.441389 6 6 0 -1.303838 1.361090 0.303310 7 6 0 0.272430 0.706123 -1.027377 8 6 0 0.273228 -0.706613 -1.027514 9 6 0 1.469823 -1.142607 -0.251011 10 6 0 1.468675 1.143484 -0.251216 11 8 0 2.173640 0.000822 0.183052 12 8 0 1.936542 2.223032 0.076556 13 8 0 1.938371 -2.221602 0.077589 14 1 0 -3.377993 1.133460 -0.091226 15 1 0 -2.346082 1.150007 -1.567538 16 1 0 -3.378870 -1.133825 -0.102442 17 1 0 -2.340734 -1.140223 -1.574346 18 1 0 -1.159660 -2.450473 0.195002 19 1 0 -0.333028 -1.260027 2.241724 20 1 0 -0.329748 1.251469 2.244934 21 1 0 -1.155028 2.449267 0.201617 22 1 0 -0.153845 1.346204 -1.805224 23 1 0 -0.151542 -1.347344 -1.805683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2530555 0.8580655 0.6503073 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 468.2856460061 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000091 0.000990 -0.000096 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.512557071764E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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 -0.000690019 0.001368092 0.000761521 2 6 -0.000647808 -0.001389649 0.000727386 3 6 -0.000515576 -0.003374838 0.002191672 4 6 0.000576097 -0.002709691 -0.003440988 5 6 0.000557626 0.002706697 -0.003471208 6 6 -0.000479983 0.003402002 0.002160666 7 6 -0.001714996 0.003495363 0.000930099 8 6 -0.001727456 -0.003485501 0.000899357 9 6 0.000982260 -0.002175644 0.000240665 10 6 0.000929044 0.002183402 0.000172386 11 8 0.001899061 0.000000722 -0.000242935 12 8 0.000425051 0.002266209 -0.001439117 13 8 0.000408470 -0.002259755 -0.001471180 14 1 -0.000472630 0.000478879 0.000027032 15 1 0.000197540 0.000383674 0.000574676 16 1 -0.000478829 -0.000499519 0.000050065 17 1 0.000218288 -0.000360670 0.000580242 18 1 -0.000019063 -0.000678776 0.000002600 19 1 0.000811109 -0.000428736 -0.000385876 20 1 0.000819006 0.000423494 -0.000381331 21 1 0.000002801 0.000681363 0.000004064 22 1 -0.000531641 0.000189446 0.000766300 23 1 -0.000548351 -0.000216564 0.000743904 ------------------------------------------------------------------- Cartesian Forces: Max 0.003495363 RMS 0.001457098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005415224 RMS 0.001017907 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 6 7 8 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06430 -0.00292 0.00560 0.00973 0.01241 Eigenvalues --- 0.01538 0.01721 0.01942 0.02057 0.02090 Eigenvalues --- 0.02447 0.02911 0.03272 0.03389 0.03455 Eigenvalues --- 0.03637 0.03733 0.04450 0.04794 0.04856 Eigenvalues --- 0.05515 0.05957 0.06112 0.06886 0.06950 Eigenvalues --- 0.07306 0.07998 0.08045 0.09248 0.09304 Eigenvalues --- 0.09623 0.10794 0.11304 0.14107 0.15621 Eigenvalues --- 0.15764 0.17300 0.20981 0.23458 0.24043 Eigenvalues --- 0.24311 0.24999 0.26942 0.30393 0.30471 Eigenvalues --- 0.31032 0.32443 0.32535 0.32743 0.32838 Eigenvalues --- 0.33297 0.33373 0.33641 0.34248 0.34455 Eigenvalues --- 0.34795 0.35908 0.40740 0.44754 0.45810 Eigenvalues --- 0.55868 0.99590 1.030151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R15 R17 D73 D75 1 0.54295 0.54184 -0.15000 -0.13865 0.13784 D70 D74 R8 R13 D34 1 -0.11876 0.11874 -0.11841 -0.11825 0.11477 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.06439 -0.01077 0.00084 -0.06430 2 R2 -0.04106 -0.01706 -0.00023 -0.00292 3 R3 0.05843 -0.00165 -0.00016 0.00560 4 R4 0.05710 -0.00031 0.00000 0.00973 5 R5 -0.04124 -0.01788 -0.00003 0.01241 6 R6 0.05841 -0.00168 -0.00038 0.01538 7 R7 0.05711 -0.00074 0.00001 0.01721 8 R8 0.02340 -0.11841 -0.00001 0.01942 9 R9 -0.30143 0.54295 0.00064 0.02057 10 R10 0.03442 -0.00497 0.00068 0.02090 11 R11 -0.01519 0.10596 0.00001 0.02447 12 R12 0.02999 0.00091 0.00000 0.02911 13 R13 0.02356 -0.11825 -0.00001 0.03272 14 R14 0.02997 0.00088 -0.00005 0.03389 15 R15 -0.30192 0.54184 0.00002 0.03455 16 R16 0.03441 -0.00501 0.00016 0.03637 17 R17 0.05601 -0.15000 0.00060 0.03733 18 R18 0.02705 -0.00546 0.00000 0.04450 19 R19 0.02903 -0.00789 -0.00001 0.04794 20 R20 0.02710 -0.00527 -0.00011 0.04856 21 R21 0.02910 -0.00723 0.00029 0.05515 22 R22 0.02373 -0.01380 -0.00006 0.05957 23 R23 0.04064 -0.01025 -0.00001 0.06112 24 R24 0.02368 -0.01379 0.00005 0.06886 25 R25 0.04065 -0.01025 0.00000 0.06950 26 R26 -0.25149 0.01055 0.00000 0.07306 27 R27 -0.25434 0.01084 -0.00029 0.07998 28 A1 0.01278 0.01589 0.00004 0.08045 29 A2 -0.00168 -0.00846 0.00002 0.09248 30 A3 -0.02353 -0.00046 -0.00041 0.09304 31 A4 0.01274 -0.02118 -0.00003 0.09623 32 A5 -0.01362 0.01107 0.00043 0.10794 33 A6 0.01453 0.00164 -0.00001 0.11304 34 A7 0.01304 0.01587 -0.00002 0.14107 35 A8 -0.00156 -0.00838 0.00000 0.15621 36 A9 -0.02377 -0.00001 0.00020 0.15764 37 A10 0.01286 -0.02104 -0.00001 0.17300 38 A11 -0.01382 0.00977 -0.00020 0.20981 39 A12 0.01445 0.00236 0.00008 0.23458 40 A13 -0.00183 0.02901 -0.00003 0.24043 41 A14 0.01696 -0.06477 -0.00055 0.24311 42 A15 -0.00780 0.00072 0.00000 0.24999 43 A16 -0.03283 -0.02497 -0.00026 0.26942 44 A17 0.01259 0.01428 0.00000 0.30393 45 A18 0.00898 -0.02573 0.00013 0.30471 46 A19 -0.00809 0.01374 0.00000 0.31032 47 A20 0.00789 0.01659 0.00144 0.32443 48 A21 0.01497 -0.02714 -0.00005 0.32535 49 A22 -0.00815 0.01354 0.00000 0.32743 50 A23 0.01495 -0.02717 0.00020 0.32838 51 A24 0.00793 0.01670 0.00062 0.33297 52 A25 -0.00242 0.02908 0.00000 0.33373 53 A26 0.01728 -0.06496 0.00000 0.33641 54 A27 -0.00741 0.00062 -0.00519 0.34248 55 A28 -0.03220 -0.02493 -0.00243 0.34455 56 A29 0.01261 0.01454 0.00000 0.34795 57 A30 0.00844 -0.02601 -0.00306 0.35908 58 A31 0.01264 -0.01526 0.00292 0.40740 59 A32 0.05970 -0.01807 -0.00001 0.44754 60 A33 0.00262 -0.09163 -0.01080 0.45810 61 A34 -0.01337 0.01617 -0.00013 0.55868 62 A35 -0.03017 0.02980 0.00000 0.99590 63 A36 0.00918 0.01974 -0.00368 1.03015 64 A37 0.01198 -0.01583 0.000001000.00000 65 A38 0.06152 -0.01706 0.000001000.00000 66 A39 0.00169 -0.09065 0.000001000.00000 67 A40 -0.01352 0.01589 0.000001000.00000 68 A41 -0.02978 0.02980 0.000001000.00000 69 A42 0.00886 0.01935 0.000001000.00000 70 A43 0.02319 -0.00253 0.000001000.00000 71 A44 0.08096 0.00421 0.000001000.00000 72 A45 -0.10413 -0.00168 0.000001000.00000 73 A46 0.02316 -0.00263 0.000001000.00000 74 A47 0.08094 0.00424 0.000001000.00000 75 A48 -0.10408 -0.00161 0.000001000.00000 76 A49 -0.02495 -0.02837 0.000001000.00000 77 A50 -0.02090 0.06411 0.000001000.00000 78 A51 -0.01900 0.06575 0.000001000.00000 79 A52 0.01611 0.07235 0.000001000.00000 80 A53 0.01421 0.07103 0.000001000.00000 81 D1 0.00273 -0.00081 0.000001000.00000 82 D2 0.02656 -0.02312 0.000001000.00000 83 D3 0.02959 -0.02510 0.000001000.00000 84 D4 -0.02069 0.02172 0.000001000.00000 85 D5 0.00315 -0.00059 0.000001000.00000 86 D6 0.00618 -0.00257 0.000001000.00000 87 D7 -0.02389 0.02488 0.000001000.00000 88 D8 -0.00006 0.00256 0.000001000.00000 89 D9 0.00298 0.00058 0.000001000.00000 90 D10 0.00039 0.10928 0.000001000.00000 91 D11 -0.02733 0.04643 0.000001000.00000 92 D12 -0.01014 -0.01663 0.000001000.00000 93 D13 0.01527 0.09382 0.000001000.00000 94 D14 -0.01245 0.03097 0.000001000.00000 95 D15 0.00474 -0.03209 0.000001000.00000 96 D16 0.03240 0.08987 0.000001000.00000 97 D17 0.00468 0.02702 0.000001000.00000 98 D18 0.02187 -0.03604 0.000001000.00000 99 D19 -0.02910 0.02842 0.000001000.00000 100 D20 -0.03905 0.05621 0.000001000.00000 101 D21 -0.02297 0.03777 0.000001000.00000 102 D22 -0.00450 -0.10817 0.000001000.00000 103 D23 0.02403 -0.04529 0.000001000.00000 104 D24 0.00648 0.01730 0.000001000.00000 105 D25 -0.01979 -0.09289 0.000001000.00000 106 D26 0.00874 -0.03001 0.000001000.00000 107 D27 -0.00881 0.03258 0.000001000.00000 108 D28 -0.03678 -0.08919 0.000001000.00000 109 D29 -0.00826 -0.02631 0.000001000.00000 110 D30 -0.02581 0.03628 0.000001000.00000 111 D31 0.03354 -0.03034 0.000001000.00000 112 D32 0.04345 -0.05749 0.000001000.00000 113 D33 0.02737 -0.03895 0.000001000.00000 114 D34 0.00958 0.11477 0.000001000.00000 115 D35 -0.08413 0.09774 0.000001000.00000 116 D36 0.00927 0.02970 0.000001000.00000 117 D37 -0.08445 0.01268 0.000001000.00000 118 D38 0.00278 -0.01252 0.000001000.00000 119 D39 -0.09094 -0.02954 0.000001000.00000 120 D40 -0.02503 0.01243 0.000001000.00000 121 D41 -0.01060 0.01774 0.000001000.00000 122 D42 0.00366 0.01836 0.000001000.00000 123 D43 -0.02099 -0.00135 0.000001000.00000 124 D44 -0.00656 0.00397 0.000001000.00000 125 D45 0.00770 0.00459 0.000001000.00000 126 D46 -0.02809 -0.00426 0.000001000.00000 127 D47 -0.01366 0.00106 0.000001000.00000 128 D48 0.00060 0.00167 0.000001000.00000 129 D49 0.00031 -0.00047 0.000001000.00000 130 D50 -0.09196 -0.02135 0.000001000.00000 131 D51 0.09292 0.02116 0.000001000.00000 132 D52 0.00065 0.00028 0.000001000.00000 133 D53 -0.00869 -0.11453 0.000001000.00000 134 D54 -0.00902 -0.02935 0.000001000.00000 135 D55 -0.00229 0.01312 0.000001000.00000 136 D56 0.08470 -0.09827 0.000001000.00000 137 D57 0.08437 -0.01309 0.000001000.00000 138 D58 0.09110 0.02937 0.000001000.00000 139 D59 0.02234 -0.01209 0.000001000.00000 140 D60 0.00834 -0.01751 0.000001000.00000 141 D61 -0.00627 -0.01844 0.000001000.00000 142 D62 0.01785 0.00165 0.000001000.00000 143 D63 0.00385 -0.00377 0.000001000.00000 144 D64 -0.01076 -0.00470 0.000001000.00000 145 D65 0.02502 0.00477 0.000001000.00000 146 D66 0.01101 -0.00065 0.000001000.00000 147 D67 -0.00359 -0.00159 0.000001000.00000 148 D68 0.00194 -0.00042 0.000001000.00000 149 D69 -0.06676 0.01867 0.000001000.00000 150 D70 -0.00020 -0.11876 0.000001000.00000 151 D71 0.06892 -0.02031 0.000001000.00000 152 D72 0.00021 -0.00121 0.000001000.00000 153 D73 0.06678 -0.13865 0.000001000.00000 154 D74 0.00256 0.11874 0.000001000.00000 155 D75 -0.06614 0.13784 0.000001000.00000 156 D76 0.00042 0.00040 0.000001000.00000 157 D77 0.15710 0.01540 0.000001000.00000 158 D78 0.15428 0.01397 0.000001000.00000 159 D79 0.12347 0.03424 0.000001000.00000 160 D80 0.12065 0.03280 0.000001000.00000 161 D81 0.19871 -0.09976 0.000001000.00000 162 D82 0.19590 -0.10120 0.000001000.00000 163 D83 -0.03025 0.01286 0.000001000.00000 164 D84 -0.01989 -0.06886 0.000001000.00000 165 D85 -0.10233 0.08722 0.000001000.00000 166 D86 -0.15747 -0.01309 0.000001000.00000 167 D87 -0.15527 -0.01309 0.000001000.00000 168 D88 -0.12384 -0.03220 0.000001000.00000 169 D89 -0.12164 -0.03221 0.000001000.00000 170 D90 -0.19902 0.10035 0.000001000.00000 171 D91 -0.19682 0.10034 0.000001000.00000 172 D92 0.03395 -0.01458 0.000001000.00000 173 D93 0.02497 0.06714 0.000001000.00000 174 D94 0.10754 -0.08715 0.000001000.00000 175 D95 0.20144 0.05323 0.000001000.00000 176 D96 0.19870 0.05319 0.000001000.00000 177 D97 -0.20129 -0.05399 0.000001000.00000 178 D98 -0.19814 -0.05282 0.000001000.00000 179 D99 0.00335 0.05637 0.000001000.00000 180 D100 -0.01016 -0.05435 0.000001000.00000 RFO step: Lambda0=1.107389623D-05 Lambda=-2.93691900D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.582 Iteration 1 RMS(Cart)= 0.02966117 RMS(Int)= 0.00092993 Iteration 2 RMS(Cart)= 0.00099573 RMS(Int)= 0.00018570 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00018570 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88441 -0.00391 0.00000 -0.01704 -0.01723 2.86719 R2 2.81981 -0.00216 0.00000 -0.01137 -0.01125 2.80856 R3 2.12886 -0.00056 0.00000 -0.00298 -0.00298 2.12588 R4 2.12300 -0.00061 0.00000 -0.00024 -0.00034 2.12266 R5 2.81973 -0.00212 0.00000 -0.01003 -0.01020 2.80954 R6 2.12884 -0.00057 0.00000 -0.00305 -0.00305 2.12579 R7 2.12308 -0.00060 0.00000 0.00071 0.00054 2.12362 R8 2.63825 -0.00448 0.00000 -0.02111 -0.02117 2.61708 R9 4.08976 -0.00061 0.00000 -0.02868 -0.02843 4.06133 R10 2.08439 -0.00067 0.00000 -0.00277 -0.00277 2.08162 R11 2.64771 -0.00501 0.00000 -0.02575 -0.02583 2.62188 R12 2.08166 -0.00086 0.00000 -0.00415 -0.00415 2.07751 R13 2.63829 -0.00448 0.00000 -0.02128 -0.02130 2.61699 R14 2.08164 -0.00086 0.00000 -0.00415 -0.00415 2.07749 R15 4.08999 -0.00061 0.00000 -0.02744 -0.02759 4.06240 R16 2.08437 -0.00067 0.00000 -0.00281 -0.00281 2.08157 R17 2.66968 -0.00542 0.00000 -0.01453 -0.01404 2.65564 R18 2.81862 -0.00292 0.00000 -0.02172 -0.02162 2.79699 R19 2.06704 -0.00081 0.00000 -0.00208 -0.00184 2.06520 R20 2.81873 -0.00292 0.00000 -0.02179 -0.02176 2.79697 R21 2.06708 -0.00081 0.00000 -0.00295 -0.00286 2.06422 R22 2.66659 -0.00313 0.00000 -0.00881 -0.00900 2.65759 R23 2.30805 -0.00256 0.00000 -0.00439 -0.00439 2.30367 R24 2.66662 -0.00313 0.00000 -0.00876 -0.00892 2.65770 R25 2.30806 -0.00256 0.00000 -0.00438 -0.00438 2.30368 R26 4.18347 0.00016 0.00000 -0.18180 -0.18174 4.00173 R27 4.17838 0.00018 0.00000 -0.19569 -0.19578 3.98259 A1 1.98341 -0.00038 0.00000 -0.00103 -0.00106 1.98235 A2 1.90582 -0.00006 0.00000 0.00461 0.00459 1.91040 A3 1.91780 0.00005 0.00000 -0.00139 -0.00162 1.91618 A4 1.87713 0.00011 0.00000 0.00791 0.00787 1.88500 A5 1.91842 0.00023 0.00000 -0.01160 -0.01152 1.90690 A6 1.85650 0.00007 0.00000 0.00208 0.00223 1.85873 A7 1.98355 -0.00038 0.00000 -0.00088 -0.00101 1.98254 A8 1.90597 -0.00007 0.00000 0.00453 0.00450 1.91047 A9 1.91755 0.00006 0.00000 -0.00249 -0.00233 1.91521 A10 1.87747 0.00011 0.00000 0.00847 0.00856 1.88603 A11 1.91823 0.00023 0.00000 -0.00949 -0.00965 1.90858 A12 1.85632 0.00008 0.00000 0.00030 0.00028 1.85660 A13 2.09540 -0.00005 0.00000 0.00818 0.00813 2.10353 A14 1.64825 0.00047 0.00000 -0.01544 -0.01545 1.63280 A15 2.02932 -0.00014 0.00000 -0.00075 -0.00069 2.02862 A16 1.68648 -0.00012 0.00000 -0.00359 -0.00343 1.68305 A17 2.09312 0.00013 0.00000 -0.00777 -0.00779 2.08533 A18 1.71548 -0.00017 0.00000 0.02029 0.02029 1.73576 A19 2.06416 0.00035 0.00000 0.00340 0.00334 2.06749 A20 2.10566 -0.00009 0.00000 -0.00165 -0.00163 2.10403 A21 2.09903 -0.00022 0.00000 -0.00325 -0.00323 2.09579 A22 2.06400 0.00037 0.00000 0.00319 0.00315 2.06715 A23 2.09903 -0.00023 0.00000 -0.00306 -0.00305 2.09598 A24 2.10580 -0.00010 0.00000 -0.00136 -0.00136 2.10443 A25 2.09463 -0.00004 0.00000 0.00613 0.00602 2.10065 A26 1.64877 0.00048 0.00000 -0.01333 -0.01336 1.63541 A27 2.02973 -0.00015 0.00000 0.00006 0.00025 2.02998 A28 1.68707 -0.00013 0.00000 -0.00198 -0.00177 1.68530 A29 2.09326 0.00013 0.00000 -0.00765 -0.00772 2.08554 A30 1.71491 -0.00017 0.00000 0.01941 0.01928 1.73418 A31 1.87873 -0.00023 0.00000 0.00083 0.00073 1.87945 A32 1.74714 0.00025 0.00000 0.04343 0.04331 1.79044 A33 1.54710 0.00000 0.00000 -0.01474 -0.01519 1.53192 A34 1.86798 -0.00012 0.00000 0.00098 0.00058 1.86855 A35 2.19608 0.00031 0.00000 -0.02374 -0.02353 2.17255 A36 2.10716 -0.00019 0.00000 0.01081 0.01064 2.11780 A37 1.87805 -0.00023 0.00000 -0.00058 -0.00076 1.87729 A38 1.74943 0.00023 0.00000 0.04744 0.04723 1.79667 A39 1.54612 0.00001 0.00000 -0.01930 -0.01961 1.52651 A40 1.86785 -0.00011 0.00000 0.00138 0.00103 1.86888 A41 2.19642 0.00030 0.00000 -0.02308 -0.02314 2.17328 A42 2.10674 -0.00019 0.00000 0.01102 0.01107 2.11781 A43 1.90012 0.00098 0.00000 -0.00002 -0.00042 1.89970 A44 2.35468 -0.00044 0.00000 0.00399 0.00419 2.35887 A45 2.02835 -0.00053 0.00000 -0.00398 -0.00378 2.02457 A46 1.90009 0.00098 0.00000 0.00022 -0.00009 1.90000 A47 2.35470 -0.00045 0.00000 0.00385 0.00399 2.35870 A48 2.02837 -0.00053 0.00000 -0.00411 -0.00395 2.02441 A49 1.88842 -0.00172 0.00000 -0.00426 -0.00506 1.88336 A50 1.75121 -0.00016 0.00000 0.01999 0.01959 1.77079 A51 1.75421 -0.00016 0.00000 0.02583 0.02572 1.77993 A52 1.83144 -0.00014 0.00000 0.04424 0.04475 1.87619 A53 1.82883 -0.00014 0.00000 0.03824 0.03874 1.86756 D1 0.00383 0.00000 0.00000 0.01257 0.01247 0.01630 D2 2.09996 -0.00016 0.00000 0.02599 0.02596 2.12592 D3 -2.15348 -0.00007 0.00000 0.02755 0.02756 -2.12593 D4 -2.09169 0.00015 0.00000 -0.00008 -0.00014 -2.09183 D5 0.00445 -0.00001 0.00000 0.01333 0.01334 0.01779 D6 2.03419 0.00008 0.00000 0.01489 0.01494 2.04913 D7 2.16148 0.00007 0.00000 -0.00445 -0.00456 2.15693 D8 -2.02556 -0.00009 0.00000 0.00896 0.00893 -2.01663 D9 0.00418 0.00000 0.00000 0.01052 0.01053 0.01470 D10 -0.55725 -0.00001 0.00000 0.00848 0.00854 -0.54871 D11 1.19404 0.00012 0.00000 -0.00072 -0.00054 1.19350 D12 2.96546 0.00015 0.00000 0.01429 0.01433 2.97979 D13 1.55442 -0.00025 0.00000 0.01919 0.01922 1.57364 D14 -2.97747 -0.00012 0.00000 0.00999 0.01014 -2.96733 D15 -1.20605 -0.00009 0.00000 0.02499 0.02501 -1.18104 D16 -2.71458 0.00002 0.00000 0.01995 0.02012 -2.69445 D17 -0.96328 0.00015 0.00000 0.01075 0.01104 -0.95224 D18 0.80814 0.00017 0.00000 0.02575 0.02591 0.83405 D19 -1.59985 0.00011 0.00000 0.02301 0.02306 -1.57679 D20 0.59532 -0.00017 0.00000 0.01251 0.01256 0.60788 D21 2.62254 0.00012 0.00000 0.01709 0.01720 2.63974 D22 0.55146 0.00001 0.00000 -0.02731 -0.02727 0.52419 D23 -1.19897 -0.00012 0.00000 -0.01531 -0.01531 -1.21428 D24 -2.97070 -0.00014 0.00000 -0.03007 -0.03007 -3.00076 D25 -1.56072 0.00026 0.00000 -0.03841 -0.03839 -1.59911 D26 2.97203 0.00013 0.00000 -0.02641 -0.02642 2.94561 D27 1.20031 0.00011 0.00000 -0.04117 -0.04118 1.15913 D28 2.70840 -0.00002 0.00000 -0.03848 -0.03834 2.67006 D29 0.95796 -0.00014 0.00000 -0.02648 -0.02637 0.93159 D30 -0.81376 -0.00017 0.00000 -0.04124 -0.04113 -0.85489 D31 1.60585 -0.00012 0.00000 -0.00217 -0.00211 1.60374 D32 -0.58918 0.00016 0.00000 0.00742 0.00751 -0.58166 D33 -2.61659 -0.00012 0.00000 0.00207 0.00216 -2.61444 D34 -0.57883 -0.00024 0.00000 0.01874 0.01880 -0.56003 D35 2.74345 -0.00046 0.00000 0.02843 0.02843 2.77188 D36 1.14987 0.00022 0.00000 0.00015 0.00020 1.15006 D37 -1.81104 0.00001 0.00000 0.00984 0.00983 -1.80122 D38 2.95723 -0.00003 0.00000 0.01991 0.01999 2.97722 D39 -0.00368 -0.00024 0.00000 0.02960 0.02962 0.02595 D40 1.10567 0.00028 0.00000 0.00048 0.00061 1.10628 D41 3.05477 0.00017 0.00000 0.02142 0.02163 3.07640 D42 -1.11707 0.00000 0.00000 0.03265 0.03266 -1.08441 D43 -1.00588 0.00026 0.00000 -0.00446 -0.00442 -1.01030 D44 0.94322 0.00016 0.00000 0.01647 0.01659 0.95981 D45 3.05457 -0.00001 0.00000 0.02770 0.02763 3.08219 D46 -3.12878 0.00020 0.00000 -0.00014 -0.00014 -3.12892 D47 -1.17969 0.00009 0.00000 0.02080 0.02088 -1.15880 D48 0.93166 -0.00008 0.00000 0.03203 0.03191 0.96357 D49 0.00065 0.00000 0.00000 0.00285 0.00279 0.00344 D50 -2.96086 -0.00023 0.00000 0.01063 0.01056 -2.95029 D51 2.96227 0.00023 0.00000 -0.00663 -0.00662 2.95565 D52 0.00076 0.00000 0.00000 0.00115 0.00115 0.00191 D53 0.57985 0.00025 0.00000 -0.01622 -0.01627 0.56358 D54 -1.14965 -0.00023 0.00000 -0.00067 -0.00073 -1.15039 D55 -2.95675 0.00002 0.00000 -0.02042 -0.02038 -2.97712 D56 -2.74256 0.00047 0.00000 -0.02421 -0.02426 -2.76681 D57 1.81113 -0.00001 0.00000 -0.00866 -0.00872 1.80241 D58 0.00403 0.00024 0.00000 -0.02841 -0.02836 -0.02433 D59 -1.10948 -0.00028 0.00000 -0.01281 -0.01273 -1.12221 D60 -3.05799 -0.00017 0.00000 -0.03208 -0.03206 -3.09005 D61 1.11341 0.00000 0.00000 -0.04368 -0.04338 1.07003 D62 1.00147 -0.00026 0.00000 -0.00932 -0.00926 0.99221 D63 -0.94704 -0.00015 0.00000 -0.02859 -0.02859 -0.97563 D64 -3.05883 0.00003 0.00000 -0.04019 -0.03991 -3.09873 D65 3.12453 -0.00019 0.00000 -0.01332 -0.01326 3.11127 D66 1.17603 -0.00009 0.00000 -0.03259 -0.03260 1.14343 D67 -0.93576 0.00009 0.00000 -0.04419 -0.04391 -0.97967 D68 0.00256 -0.00001 0.00000 0.00808 0.00801 0.01057 D69 -1.86464 -0.00012 0.00000 -0.04583 -0.04565 -1.91030 D70 1.77196 -0.00004 0.00000 -0.02869 -0.02858 1.74338 D71 1.86751 0.00012 0.00000 0.05787 0.05766 1.92517 D72 0.00030 0.00001 0.00000 0.00397 0.00400 0.00430 D73 -2.64628 0.00009 0.00000 0.02110 0.02107 -2.62521 D74 -1.76852 0.00003 0.00000 0.03805 0.03800 -1.73051 D75 2.64746 -0.00008 0.00000 -0.01585 -0.01566 2.63181 D76 0.00088 0.00000 0.00000 0.00128 0.00141 0.00229 D77 1.97099 -0.00027 0.00000 0.05366 0.05392 2.02492 D78 -1.16166 -0.00050 0.00000 0.05909 0.05928 -1.10237 D79 0.01413 -0.00008 0.00000 0.03494 0.03491 0.04904 D80 -3.11852 -0.00031 0.00000 0.04037 0.04027 -3.07825 D81 -2.66338 -0.00017 0.00000 0.06514 0.06535 -2.59803 D82 0.48716 -0.00040 0.00000 0.07057 0.07071 0.55787 D83 -0.67473 0.00038 0.00000 0.01007 0.01028 -0.66445 D84 1.26092 0.00017 0.00000 -0.00608 -0.00545 1.25547 D85 -2.43675 0.00011 0.00000 -0.03274 -0.03224 -2.46899 D86 -1.97165 0.00026 0.00000 -0.06060 -0.06090 -2.03256 D87 1.16037 0.00052 0.00000 -0.06193 -0.06208 1.09829 D88 -0.01464 0.00007 0.00000 -0.04164 -0.04164 -0.05628 D89 3.11738 0.00032 0.00000 -0.04297 -0.04281 3.07457 D90 2.66258 0.00015 0.00000 -0.06917 -0.06961 2.59297 D91 -0.48858 0.00041 0.00000 -0.07050 -0.07079 -0.55937 D92 0.67948 -0.00038 0.00000 0.00665 0.00693 0.68641 D93 -1.25465 -0.00017 0.00000 0.02785 0.02752 -1.22713 D94 2.44355 -0.00012 0.00000 0.05141 0.05138 2.49493 D95 0.02356 -0.00014 0.00000 0.06361 0.06339 0.08695 D96 -3.11048 -0.00035 0.00000 0.06461 0.06427 -3.04622 D97 -0.02337 0.00015 0.00000 -0.06113 -0.06091 -0.08427 D98 3.11117 0.00033 0.00000 -0.06538 -0.06507 3.04609 D99 0.34354 0.00014 0.00000 -0.02730 -0.02726 0.31628 D100 -0.35292 -0.00013 0.00000 -0.00438 -0.00478 -0.35770 Item Value Threshold Converged? Maximum Force 0.005415 0.000450 NO RMS Force 0.001018 0.000300 NO Maximum Displacement 0.189960 0.001800 NO RMS Displacement 0.029707 0.001200 NO Predicted change in Energy=-5.730969D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.366585 -0.762014 -0.575832 2 6 0 2.362276 0.755181 -0.587945 3 6 0 1.320270 1.354229 0.287137 4 6 0 0.899966 0.697158 1.431495 5 6 0 0.894721 -0.690269 1.433053 6 6 0 1.314036 -1.352636 0.291448 7 6 0 -0.293884 -0.698496 -0.976632 8 6 0 -0.297934 0.706790 -0.970293 9 6 0 -1.496524 1.134618 -0.214637 10 6 0 -1.493330 -1.139556 -0.229972 11 8 0 -2.230885 -0.006020 0.156097 12 8 0 -1.948835 -2.216325 0.115254 13 8 0 -1.954944 2.205456 0.144857 14 1 0 3.364871 -1.131026 -0.211402 15 1 0 2.245460 -1.151022 -1.622600 16 1 0 3.364638 1.135559 -0.247322 17 1 0 2.223462 1.125844 -1.639706 18 1 0 1.185866 2.444667 0.207830 19 1 0 0.413220 1.250935 2.246989 20 1 0 0.402310 -1.238689 2.248752 21 1 0 1.171808 -2.442148 0.213510 22 1 0 0.139164 -1.312326 -1.770369 23 1 0 0.129309 1.330605 -1.758658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517249 0.000000 3 C 2.513559 1.486743 0.000000 4 C 2.882623 2.493964 1.384901 0.000000 5 C 2.491415 2.885736 2.382055 1.387438 0.000000 6 C 1.486227 2.512973 2.706876 2.381768 1.384852 7 C 2.691239 3.052775 2.901084 3.028565 2.686900 8 C 3.068004 2.687982 2.149161 2.683961 3.024942 9 C 4.318714 3.895339 2.869553 2.940117 3.429745 10 C 3.893726 4.310901 3.795090 3.444104 2.944537 11 O 4.716352 4.714886 3.805016 3.453017 3.445029 12 O 4.606026 5.282993 4.844115 4.282120 3.485866 13 O 5.291586 4.612882 3.387013 3.475760 4.262072 14 H 1.124969 2.169046 3.256598 3.480966 3.000023 15 H 1.123264 2.172042 3.283193 3.814921 3.372507 16 H 2.169058 1.124919 2.124360 3.014172 3.501114 17 H 2.171708 1.123771 2.140243 3.371600 3.808630 18 H 3.505856 2.207161 1.101548 2.152413 3.378425 19 H 3.979436 3.475836 2.162042 1.099372 2.159306 20 H 3.473308 3.982942 3.378432 2.159415 1.099362 21 H 2.207579 3.504634 3.799993 3.378259 2.152474 22 H 2.586729 3.258057 3.569154 3.856006 3.349587 23 H 3.283829 2.586082 2.367324 3.342491 3.854452 6 7 8 9 10 6 C 0.000000 7 C 2.149729 0.000000 8 C 2.903735 1.405306 0.000000 9 C 3.787058 2.321053 1.480092 0.000000 10 C 2.863317 1.480104 2.320784 2.274228 0.000000 11 O 3.794490 2.348313 2.348010 1.406337 1.406393 12 O 3.379842 2.496976 3.528242 3.397387 1.219056 13 O 4.834019 3.528427 2.497046 1.219048 3.397453 14 H 2.123180 3.762864 4.167688 5.363424 4.858244 15 H 2.138172 2.659007 3.216492 4.605318 3.989748 16 H 3.269000 4.156974 3.757788 4.861273 5.364355 17 H 3.270975 3.178822 2.642188 3.983615 4.575360 18 H 3.800385 3.670433 2.570963 3.014950 4.496266 19 H 3.378489 3.833015 3.339571 3.117732 3.935061 20 H 2.162236 3.343590 3.825896 3.912345 3.122074 21 H 1.101517 2.570023 3.671151 4.482920 2.999398 22 H 2.373403 1.092857 2.215402 3.329161 2.251158 23 H 3.578589 2.215379 1.092337 2.250721 3.327391 11 12 13 14 15 11 O 0.000000 12 O 2.228603 0.000000 13 O 2.228653 4.421884 0.000000 14 H 5.719543 5.433236 6.289632 0.000000 15 H 4.951006 4.663381 5.659792 1.801377 0.000000 16 H 5.725018 6.292821 5.440261 2.266870 2.893511 17 H 4.934291 5.626548 4.670043 2.904536 2.277036 18 H 4.205084 5.617808 3.150536 4.208254 4.171593 19 H 3.597645 4.705899 3.307305 4.519919 4.909197 20 H 3.582233 3.321968 4.673880 3.852365 4.288619 21 H 4.185253 3.130346 5.601921 2.590196 2.488179 22 H 3.321873 2.955086 4.519753 3.587259 2.117625 23 H 3.320146 4.517847 2.955139 4.349998 3.264211 16 17 18 19 20 16 H 0.000000 17 H 1.800309 0.000000 18 H 2.582242 2.495854 0.000000 19 H 3.865976 4.289407 2.485990 0.000000 20 H 4.543437 4.901806 4.283273 2.489648 0.000000 21 H 4.221476 4.155833 4.886839 4.283614 2.486493 22 H 4.326141 3.210302 4.373083 4.773319 4.028399 23 H 3.576246 2.107498 2.494899 4.016486 4.768137 21 22 23 21 H 0.000000 22 H 2.505720 0.000000 23 H 4.382912 2.642975 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384222 0.767362 -0.539954 2 6 0 -2.382063 -0.749738 -0.561173 3 6 0 -1.328176 -1.355272 0.295013 4 6 0 -0.890359 -0.705566 1.437008 5 6 0 -0.883288 0.681819 1.446760 6 6 0 -1.318359 1.351510 0.315369 7 6 0 0.270029 0.703013 -0.979935 8 6 0 0.272344 -0.702289 -0.982033 9 6 0 1.481278 -1.136082 -0.246525 10 6 0 1.480818 1.138145 -0.248253 11 8 0 2.222454 0.001427 0.120239 12 8 0 1.942714 2.212278 0.096696 13 8 0 1.943503 -2.209606 0.099847 14 1 0 -3.376601 1.135400 -0.158791 15 1 0 -2.277882 1.162475 -1.586041 16 1 0 -3.379841 -1.130929 -0.208222 17 1 0 -2.259097 -1.114273 -1.617039 18 1 0 -1.196362 -2.445378 0.207252 19 1 0 -0.392483 -1.264799 2.241990 20 1 0 -0.378311 1.224754 2.258435 21 1 0 -1.175867 2.441295 0.241859 22 1 0 -0.173760 1.322104 -1.763589 23 1 0 -0.167172 -1.320859 -1.767779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2677065 0.8521062 0.6484570 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 468.8859039330 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001605 0.004109 0.000332 Ang= -0.51 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) = -0.496372809337E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003119620 -0.002781115 -0.002719958 2 6 0.003190471 0.002841761 -0.002652715 3 6 0.000862244 0.006683144 -0.004811386 4 6 -0.003902756 0.006316676 0.007940513 5 6 -0.003986318 -0.006257392 0.008128506 6 6 0.000553908 -0.006858483 -0.004564571 7 6 0.005668330 -0.005072319 -0.005380275 8 6 0.005933458 0.005004063 -0.005002798 9 6 -0.003018015 0.003070626 0.001861926 10 6 -0.002690794 -0.003110795 0.002231392 11 8 -0.002897991 -0.000041975 0.005490224 12 8 -0.001981714 -0.004145987 -0.000302877 13 8 -0.001934855 0.004111056 -0.000157278 14 1 0.000436395 -0.000073871 0.000485609 15 1 0.001873657 -0.000121524 -0.000664737 16 1 0.000423382 0.000037393 0.000610642 17 1 0.001755194 0.000153248 -0.000361431 18 1 -0.000476999 0.001149749 -0.001154709 19 1 0.000319983 0.001249654 0.001854371 20 1 0.000286530 -0.001223383 0.001850691 21 1 -0.000463753 -0.001162423 -0.001182719 22 1 -0.001497678 -0.002427873 -0.000558000 23 1 -0.001572299 0.002659771 -0.000940420 ------------------------------------------------------------------- Cartesian Forces: Max 0.008128506 RMS 0.003331055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010893955 RMS 0.002196723 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06607 -0.00050 0.00622 0.00972 0.01229 Eigenvalues --- 0.01255 0.01722 0.01927 0.02023 0.02086 Eigenvalues --- 0.02381 0.02910 0.03306 0.03329 0.03452 Eigenvalues --- 0.03626 0.03757 0.04496 0.04764 0.04818 Eigenvalues --- 0.05483 0.05937 0.06133 0.06903 0.07003 Eigenvalues --- 0.07175 0.07999 0.08013 0.09173 0.09214 Eigenvalues --- 0.09713 0.10862 0.11298 0.14215 0.15592 Eigenvalues --- 0.15744 0.17259 0.20711 0.23454 0.24010 Eigenvalues --- 0.24252 0.24998 0.26919 0.30264 0.30377 Eigenvalues --- 0.31000 0.32341 0.32510 0.32743 0.32798 Eigenvalues --- 0.33292 0.33373 0.33628 0.34309 0.34674 Eigenvalues --- 0.34795 0.36171 0.40878 0.44705 0.47553 Eigenvalues --- 0.55868 0.99590 1.031631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R15 R17 D73 D75 1 0.53999 0.53871 -0.15461 -0.14392 0.14075 R8 R13 D90 D81 D82 1 -0.12253 -0.12253 0.11891 -0.11690 -0.11143 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.05677 -0.01344 -0.00270 -0.06607 2 R2 -0.03175 -0.01982 0.00154 -0.00050 3 R3 0.03860 -0.00161 0.00192 0.00622 4 R4 0.03882 -0.00109 -0.00012 0.00972 5 R5 -0.03162 -0.02071 0.00117 0.01229 6 R6 0.03854 -0.00162 -0.00078 0.01255 7 R7 0.03911 -0.00155 0.00001 0.01722 8 R8 0.01172 -0.12253 0.00000 0.01927 9 R9 -0.29119 0.53999 0.00073 0.02023 10 R10 0.02394 -0.00571 0.00043 0.02086 11 R11 -0.03527 0.10012 0.00001 0.02381 12 R12 0.01764 -0.00020 0.00003 0.02910 13 R13 0.01201 -0.12253 -0.00013 0.03306 14 R14 0.01762 -0.00021 -0.00001 0.03329 15 R15 -0.29145 0.53871 0.00006 0.03452 16 R16 0.02390 -0.00576 -0.00023 0.03626 17 R17 0.04329 -0.15461 -0.00045 0.03757 18 R18 0.00612 -0.00821 -0.00001 0.04496 19 R19 0.02202 -0.00923 0.00007 0.04764 20 R20 0.00599 -0.00810 -0.00051 0.04818 21 R21 0.02140 -0.00875 -0.00034 0.05483 22 R22 0.01027 -0.01612 0.00003 0.05937 23 R23 0.02562 -0.01104 0.00001 0.06133 24 R24 0.01031 -0.01610 -0.00027 0.06903 25 R25 0.02563 -0.01104 0.00000 0.07003 26 R26 -0.27946 0.06272 0.00006 0.07175 27 R27 -0.29050 0.06780 0.00021 0.07999 28 A1 0.00591 0.01479 0.00028 0.08013 29 A2 0.00223 -0.00907 -0.00007 0.09173 30 A3 -0.01701 -0.00067 -0.00039 0.09214 31 A4 0.01563 -0.02323 0.00075 0.09713 32 A5 -0.01856 0.01624 -0.00032 0.10862 33 A6 0.01290 0.00076 0.00010 0.11298 34 A7 0.00649 0.01384 -0.00006 0.14215 35 A8 0.00214 -0.00884 -0.00004 0.15592 36 A9 -0.01732 0.00038 -0.00036 0.15744 37 A10 0.01612 -0.02313 -0.00009 0.17259 38 A11 -0.01798 0.01487 -0.00193 0.20711 39 A12 0.01151 0.00179 -0.00180 0.23454 40 A13 -0.00305 0.02553 0.00033 0.24010 41 A14 0.01242 -0.05842 0.00147 0.24252 42 A15 -0.00679 0.00206 -0.00001 0.24998 43 A16 -0.01738 -0.02369 0.00093 0.26919 44 A17 0.00028 0.01695 -0.00036 0.30264 45 A18 0.03075 -0.03430 -0.00073 0.30377 46 A19 -0.00569 0.01326 -0.00003 0.31000 47 A20 0.00368 0.01756 -0.00012 0.32341 48 A21 0.01351 -0.02555 -0.00347 0.32510 49 A22 -0.00562 0.01306 0.00000 0.32743 50 A23 0.01346 -0.02559 -0.00043 0.32798 51 A24 0.00370 0.01754 -0.00121 0.33292 52 A25 -0.00503 0.02671 0.00000 0.33373 53 A26 0.01386 -0.05910 0.00001 0.33628 54 A27 -0.00554 0.00145 -0.00020 0.34309 55 A28 -0.01564 -0.02460 0.00804 0.34674 56 A29 0.00010 0.01738 -0.00002 0.34795 57 A30 0.02954 -0.03420 0.01079 0.36171 58 A31 0.01142 -0.01665 -0.00491 0.40878 59 A32 0.08188 -0.03034 0.00000 0.44705 60 A33 0.00840 -0.08797 0.02409 0.47553 61 A34 -0.01238 0.01616 0.00047 0.55868 62 A35 -0.04647 0.03936 0.00002 0.99590 63 A36 0.00815 0.01793 0.00638 1.03163 64 A37 0.01001 -0.01641 0.000001000.00000 65 A38 0.08579 -0.03155 0.000001000.00000 66 A39 0.00466 -0.08512 0.000001000.00000 67 A40 -0.01235 0.01602 0.000001000.00000 68 A41 -0.04597 0.03832 0.000001000.00000 69 A42 0.00859 0.01771 0.000001000.00000 70 A43 0.01450 -0.00302 0.000001000.00000 71 A44 0.06029 0.00386 0.000001000.00000 72 A45 -0.07475 -0.00091 0.000001000.00000 73 A46 0.01483 -0.00309 0.000001000.00000 74 A47 0.06006 0.00390 0.000001000.00000 75 A48 -0.07488 -0.00087 0.000001000.00000 76 A49 -0.02295 -0.03025 0.000001000.00000 77 A50 -0.01093 0.05780 0.000001000.00000 78 A51 -0.00563 0.05697 0.000001000.00000 79 A52 0.03089 0.05656 0.000001000.00000 80 A53 0.02590 0.05689 0.000001000.00000 81 D1 0.01013 -0.00554 0.000001000.00000 82 D2 0.03670 -0.03225 0.000001000.00000 83 D3 0.04191 -0.03496 0.000001000.00000 84 D4 -0.01547 0.02080 0.000001000.00000 85 D5 0.01110 -0.00590 0.000001000.00000 86 D6 0.01631 -0.00861 0.000001000.00000 87 D7 -0.02257 0.02552 0.000001000.00000 88 D8 0.00401 -0.00118 0.000001000.00000 89 D9 0.00921 -0.00389 0.000001000.00000 90 D10 -0.01545 0.10780 0.000001000.00000 91 D11 -0.02620 0.04766 0.000001000.00000 92 D12 0.01340 -0.02145 0.000001000.00000 93 D13 0.00237 0.08934 0.000001000.00000 94 D14 -0.00839 0.02921 0.000001000.00000 95 D15 0.03122 -0.03990 0.000001000.00000 96 D16 0.01632 0.08621 0.000001000.00000 97 D17 0.00557 0.02607 0.000001000.00000 98 D18 0.04517 -0.04304 0.000001000.00000 99 D19 -0.00573 0.01919 0.000001000.00000 100 D20 -0.02259 0.04855 0.000001000.00000 101 D21 -0.00668 0.02989 0.000001000.00000 102 D22 0.00038 -0.09954 0.000001000.00000 103 D23 0.01369 -0.04038 0.000001000.00000 104 D24 -0.02627 0.02822 0.000001000.00000 105 D25 -0.01809 -0.08082 0.000001000.00000 106 D26 -0.00478 -0.02166 0.000001000.00000 107 D27 -0.04474 0.04695 0.000001000.00000 108 D28 -0.03098 -0.07822 0.000001000.00000 109 D29 -0.01768 -0.01905 0.000001000.00000 110 D30 -0.05763 0.04955 0.000001000.00000 111 D31 0.02308 -0.02939 0.000001000.00000 112 D32 0.03907 -0.05735 0.000001000.00000 113 D33 0.02300 -0.03866 0.000001000.00000 114 D34 -0.00362 0.10892 0.000001000.00000 115 D35 -0.07330 0.08047 0.000001000.00000 116 D36 -0.00021 0.03067 0.000001000.00000 117 D37 -0.06989 0.00222 0.000001000.00000 118 D38 0.02545 -0.01983 0.000001000.00000 119 D39 -0.04424 -0.04828 0.000001000.00000 120 D40 -0.01888 0.01326 0.000001000.00000 121 D41 0.00895 0.01097 0.000001000.00000 122 D42 0.02659 0.00575 0.000001000.00000 123 D43 -0.01544 0.00057 0.000001000.00000 124 D44 0.01239 -0.00172 0.000001000.00000 125 D45 0.03004 -0.00695 0.000001000.00000 126 D46 -0.01833 -0.00280 0.000001000.00000 127 D47 0.00951 -0.00509 0.000001000.00000 128 D48 0.02715 -0.01032 0.000001000.00000 129 D49 0.00197 -0.00155 0.000001000.00000 130 D50 -0.06706 -0.03335 0.000001000.00000 131 D51 0.07022 0.03159 0.000001000.00000 132 D52 0.00119 -0.00022 0.000001000.00000 133 D53 0.00585 -0.10946 0.000001000.00000 134 D54 0.00007 -0.03034 0.000001000.00000 135 D55 -0.02519 0.02048 0.000001000.00000 136 D56 0.07631 -0.08230 0.000001000.00000 137 D57 0.07052 -0.00319 0.000001000.00000 138 D58 0.04527 0.04763 0.000001000.00000 139 D59 0.00956 -0.00884 0.000001000.00000 140 D60 -0.01690 -0.00727 0.000001000.00000 141 D61 -0.03481 -0.00197 0.000001000.00000 142 D62 0.00458 0.00450 0.000001000.00000 143 D63 -0.02188 0.00607 0.000001000.00000 144 D64 -0.03979 0.01137 0.000001000.00000 145 D65 0.00752 0.00806 0.000001000.00000 146 D66 -0.01894 0.00962 0.000001000.00000 147 D67 -0.03685 0.01493 0.000001000.00000 148 D68 0.00678 -0.00394 0.000001000.00000 149 D69 -0.08978 0.03205 0.000001000.00000 150 D70 0.00036 -0.10931 0.000001000.00000 151 D71 0.09944 -0.03855 0.000001000.00000 152 D72 0.00288 -0.00256 0.000001000.00000 153 D73 0.09302 -0.14392 0.000001000.00000 154 D74 0.00787 0.10476 0.000001000.00000 155 D75 -0.08868 0.14075 0.000001000.00000 156 D76 0.00146 -0.00061 0.000001000.00000 157 D77 0.15417 0.00314 0.000001000.00000 158 D78 0.15374 0.00861 0.000001000.00000 159 D79 0.11094 0.02862 0.000001000.00000 160 D80 0.11052 0.03408 0.000001000.00000 161 D81 0.21826 -0.11690 0.000001000.00000 162 D82 0.21783 -0.11143 0.000001000.00000 163 D83 -0.00855 0.00575 0.000001000.00000 164 D84 0.00184 -0.06957 0.000001000.00000 165 D85 -0.11084 0.09379 0.000001000.00000 166 D86 -0.15945 0.00147 0.000001000.00000 167 D87 -0.15629 -0.00640 0.000001000.00000 168 D88 -0.11588 -0.02434 0.000001000.00000 169 D89 -0.11271 -0.03221 0.000001000.00000 170 D90 -0.22166 0.11891 0.000001000.00000 171 D91 -0.21850 0.11104 0.000001000.00000 172 D92 0.02369 -0.01469 0.000001000.00000 173 D93 0.01718 0.05870 0.000001000.00000 174 D94 0.12826 -0.10239 0.000001000.00000 175 D95 0.18456 0.04005 0.000001000.00000 176 D96 0.18126 0.04619 0.000001000.00000 177 D97 -0.18272 -0.04178 0.000001000.00000 178 D98 -0.18129 -0.04602 0.000001000.00000 179 D99 -0.03155 0.06867 0.000001000.00000 180 D100 0.00570 -0.05559 0.000001000.00000 RFO step: Lambda0=1.100548815D-04 Lambda=-3.31053109D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.03385222 RMS(Int)= 0.00101705 Iteration 2 RMS(Cart)= 0.00097211 RMS(Int)= 0.00028613 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00028613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86719 0.00708 0.00000 -0.00162 -0.00192 2.86527 R2 2.80856 0.00557 0.00000 -0.00161 -0.00123 2.80733 R3 2.12588 0.00057 0.00000 0.00115 0.00115 2.12703 R4 2.12266 0.00074 0.00000 -0.00186 -0.00188 2.12078 R5 2.80954 0.00527 0.00000 -0.00322 -0.00347 2.80606 R6 2.12579 0.00057 0.00000 0.00120 0.00120 2.12699 R7 2.12362 0.00056 0.00000 -0.00364 -0.00386 2.11976 R8 2.61708 0.01082 0.00000 0.00112 0.00109 2.61818 R9 4.06133 0.00153 0.00000 -0.00592 -0.00537 4.05596 R10 2.08162 0.00128 0.00000 -0.00056 -0.00056 2.08107 R11 2.62188 0.01086 0.00000 -0.00560 -0.00562 2.61626 R12 2.07751 0.00186 0.00000 -0.00105 -0.00105 2.07646 R13 2.61699 0.01089 0.00000 0.00118 0.00119 2.61818 R14 2.07749 0.00186 0.00000 -0.00103 -0.00103 2.07646 R15 4.06240 0.00140 0.00000 -0.00893 -0.00944 4.05296 R16 2.08157 0.00129 0.00000 -0.00054 -0.00054 2.08102 R17 2.65564 0.00948 0.00000 -0.00305 -0.00252 2.65313 R18 2.79699 0.00777 0.00000 0.00023 0.00035 2.79734 R19 2.06520 0.00157 0.00000 -0.00290 -0.00250 2.06271 R20 2.79697 0.00782 0.00000 0.00043 0.00043 2.79740 R21 2.06422 0.00188 0.00000 -0.00121 -0.00122 2.06300 R22 2.65759 0.00621 0.00000 -0.00319 -0.00340 2.65419 R23 2.30367 0.00429 0.00000 -0.00011 -0.00011 2.30356 R24 2.65770 0.00621 0.00000 -0.00335 -0.00350 2.65420 R25 2.30368 0.00432 0.00000 -0.00013 -0.00013 2.30355 R26 4.00173 0.00175 0.00000 0.17349 0.17365 4.17539 R27 3.98259 0.00177 0.00000 0.20531 0.20497 4.18756 A1 1.98235 0.00079 0.00000 -0.00161 -0.00163 1.98072 A2 1.91040 -0.00002 0.00000 -0.00419 -0.00422 1.90618 A3 1.91618 -0.00018 0.00000 -0.00050 -0.00103 1.91515 A4 1.88500 -0.00027 0.00000 -0.00656 -0.00670 1.87830 A5 1.90690 -0.00043 0.00000 0.01530 0.01560 1.92250 A6 1.85873 0.00006 0.00000 -0.00261 -0.00227 1.85646 A7 1.98254 0.00090 0.00000 -0.00212 -0.00246 1.98007 A8 1.91047 -0.00002 0.00000 -0.00421 -0.00419 1.90628 A9 1.91521 -0.00022 0.00000 0.00185 0.00223 1.91745 A10 1.88603 -0.00031 0.00000 -0.00744 -0.00726 1.87877 A11 1.90858 -0.00051 0.00000 0.01014 0.00998 1.91856 A12 1.85660 0.00013 0.00000 0.00190 0.00172 1.85833 A13 2.10353 0.00019 0.00000 -0.01048 -0.01061 2.09293 A14 1.63280 -0.00091 0.00000 0.02354 0.02354 1.65633 A15 2.02862 0.00025 0.00000 0.00202 0.00210 2.03072 A16 1.68305 0.00057 0.00000 0.00405 0.00426 1.68731 A17 2.08533 -0.00043 0.00000 0.00732 0.00732 2.09265 A18 1.73576 0.00033 0.00000 -0.02523 -0.02517 1.71059 A19 2.06749 -0.00113 0.00000 -0.00230 -0.00247 2.06502 A20 2.10403 0.00042 0.00000 0.00253 0.00244 2.10647 A21 2.09579 0.00075 0.00000 0.00465 0.00455 2.10034 A22 2.06715 -0.00124 0.00000 -0.00171 -0.00182 2.06533 A23 2.09598 0.00078 0.00000 0.00420 0.00412 2.10010 A24 2.10443 0.00049 0.00000 0.00167 0.00157 2.10601 A25 2.10065 0.00017 0.00000 -0.00594 -0.00618 2.09447 A26 1.63541 -0.00096 0.00000 0.01915 0.01908 1.65449 A27 2.02998 0.00025 0.00000 -0.00005 0.00035 2.03033 A28 1.68530 0.00060 0.00000 0.00057 0.00089 1.68619 A29 2.08554 -0.00040 0.00000 0.00716 0.00704 2.09258 A30 1.73418 0.00031 0.00000 -0.02313 -0.02341 1.71078 A31 1.87945 0.00074 0.00000 -0.00228 -0.00236 1.87709 A32 1.79044 -0.00068 0.00000 -0.04139 -0.04140 1.74904 A33 1.53192 0.00012 0.00000 0.01472 0.01395 1.54587 A34 1.86855 -0.00016 0.00000 -0.00021 -0.00060 1.86796 A35 2.17255 -0.00032 0.00000 0.02837 0.02880 2.20135 A36 2.11780 0.00039 0.00000 -0.01515 -0.01552 2.10228 A37 1.87729 0.00065 0.00000 0.00082 0.00047 1.87775 A38 1.79667 -0.00054 0.00000 -0.05025 -0.05043 1.74623 A39 1.52651 0.00014 0.00000 0.02606 0.02572 1.55223 A40 1.86888 -0.00024 0.00000 -0.00090 -0.00113 1.86774 A41 2.17328 -0.00023 0.00000 0.02637 0.02612 2.19940 A42 2.11781 0.00034 0.00000 -0.01600 -0.01585 2.10196 A43 1.89970 -0.00067 0.00000 0.00339 0.00321 1.90291 A44 2.35887 -0.00027 0.00000 -0.00480 -0.00472 2.35415 A45 2.02457 0.00094 0.00000 0.00138 0.00147 2.02604 A46 1.90000 -0.00070 0.00000 0.00274 0.00274 1.90274 A47 2.35870 -0.00027 0.00000 -0.00442 -0.00442 2.35428 A48 2.02441 0.00096 0.00000 0.00170 0.00170 2.02611 A49 1.88336 0.00189 0.00000 -0.00039 -0.00085 1.88251 A50 1.77079 0.00015 0.00000 -0.02190 -0.02288 1.74791 A51 1.77993 0.00035 0.00000 -0.03472 -0.03483 1.74511 A52 1.87619 -0.00018 0.00000 -0.05378 -0.05343 1.82276 A53 1.86756 -0.00038 0.00000 -0.04064 -0.04023 1.82733 D1 0.01630 -0.00005 0.00000 -0.02772 -0.02793 -0.01163 D2 2.12592 0.00014 0.00000 -0.04172 -0.04180 2.08412 D3 -2.12593 0.00015 0.00000 -0.04079 -0.04086 -2.16679 D4 -2.09183 -0.00021 0.00000 -0.01522 -0.01529 -2.10712 D5 0.01779 -0.00003 0.00000 -0.02921 -0.02917 -0.01137 D6 2.04913 -0.00002 0.00000 -0.02829 -0.02823 2.02090 D7 2.15693 -0.00018 0.00000 -0.00935 -0.00954 2.14739 D8 -2.01663 0.00001 0.00000 -0.02334 -0.02341 -2.04004 D9 0.01470 0.00002 0.00000 -0.02242 -0.02247 -0.00777 D10 -0.54871 -0.00062 0.00000 -0.00266 -0.00248 -0.55119 D11 1.19350 -0.00047 0.00000 0.00861 0.00899 1.20249 D12 2.97979 -0.00058 0.00000 -0.00755 -0.00746 2.97233 D13 1.57364 -0.00032 0.00000 -0.01371 -0.01359 1.56005 D14 -2.96733 -0.00017 0.00000 -0.00244 -0.00212 -2.96945 D15 -1.18104 -0.00028 0.00000 -0.01860 -0.01856 -1.19961 D16 -2.69445 -0.00062 0.00000 -0.01230 -0.01175 -2.70621 D17 -0.95224 -0.00047 0.00000 -0.00103 -0.00029 -0.95252 D18 0.83405 -0.00058 0.00000 -0.01719 -0.01673 0.81732 D19 -1.57679 -0.00044 0.00000 -0.04228 -0.04206 -1.61885 D20 0.60788 0.00014 0.00000 -0.03416 -0.03400 0.57388 D21 2.63974 -0.00036 0.00000 -0.03555 -0.03522 2.60452 D22 0.52419 0.00070 0.00000 0.04415 0.04427 0.56846 D23 -1.21428 0.00056 0.00000 0.02679 0.02694 -1.18734 D24 -3.00076 0.00061 0.00000 0.04271 0.04275 -2.95801 D25 -1.59911 0.00037 0.00000 0.05620 0.05627 -1.54284 D26 2.94561 0.00023 0.00000 0.03883 0.03894 2.98455 D27 1.15913 0.00028 0.00000 0.05475 0.05475 1.21388 D28 2.67006 0.00066 0.00000 0.05265 0.05295 2.72301 D29 0.93159 0.00052 0.00000 0.03528 0.03562 0.96721 D30 -0.85489 0.00058 0.00000 0.05120 0.05143 -0.80346 D31 1.60374 0.00041 0.00000 -0.00727 -0.00722 1.59652 D32 -0.58166 -0.00022 0.00000 -0.01282 -0.01258 -0.59424 D33 -2.61444 0.00034 0.00000 -0.01021 -0.01003 -2.62447 D34 -0.56003 -0.00007 0.00000 -0.02723 -0.02716 -0.58719 D35 2.77188 -0.00038 0.00000 -0.05666 -0.05669 2.71519 D36 1.15006 -0.00076 0.00000 0.00090 0.00091 1.15097 D37 -1.80122 -0.00107 0.00000 -0.02854 -0.02862 -1.82983 D38 2.97722 -0.00014 0.00000 -0.02442 -0.02426 2.95296 D39 0.02595 -0.00045 0.00000 -0.05386 -0.05379 -0.02785 D40 1.10628 -0.00068 0.00000 0.00782 0.00803 1.11431 D41 3.07640 -0.00093 0.00000 -0.01500 -0.01451 3.06189 D42 -1.08441 -0.00059 0.00000 -0.02966 -0.02948 -1.11389 D43 -1.01030 -0.00079 0.00000 0.01391 0.01396 -0.99634 D44 0.95981 -0.00105 0.00000 -0.00891 -0.00858 0.95123 D45 3.08219 -0.00071 0.00000 -0.02357 -0.02355 3.05864 D46 -3.12892 -0.00057 0.00000 0.01112 0.01105 -3.11786 D47 -1.15880 -0.00082 0.00000 -0.01170 -0.01149 -1.17029 D48 0.96357 -0.00049 0.00000 -0.02635 -0.02646 0.93712 D49 0.00344 -0.00003 0.00000 -0.00654 -0.00669 -0.00325 D50 -2.95029 -0.00027 0.00000 -0.03146 -0.03159 -2.98188 D51 2.95565 0.00025 0.00000 0.02252 0.02249 2.97814 D52 0.00191 0.00000 0.00000 -0.00241 -0.00240 -0.00049 D53 0.56358 0.00005 0.00000 0.02207 0.02204 0.58561 D54 -1.15039 0.00079 0.00000 0.00039 0.00035 -1.15004 D55 -2.97712 0.00016 0.00000 0.02541 0.02559 -2.95154 D56 -2.76681 0.00033 0.00000 0.04740 0.04730 -2.71952 D57 1.80241 0.00107 0.00000 0.02572 0.02561 1.82802 D58 -0.02433 0.00044 0.00000 0.05074 0.05085 0.02652 D59 -1.12221 0.00072 0.00000 0.01950 0.01976 -1.10245 D60 -3.09005 0.00093 0.00000 0.03879 0.03885 -3.05120 D61 1.07003 0.00055 0.00000 0.05466 0.05524 1.12526 D62 0.99221 0.00082 0.00000 0.01686 0.01704 1.00925 D63 -0.97563 0.00102 0.00000 0.03615 0.03613 -0.93950 D64 -3.09873 0.00065 0.00000 0.05202 0.05251 -3.04622 D65 3.11127 0.00063 0.00000 0.01902 0.01920 3.13047 D66 1.14343 0.00083 0.00000 0.03830 0.03829 1.18173 D67 -0.97967 0.00046 0.00000 0.05418 0.05468 -0.92500 D68 0.01057 0.00002 0.00000 -0.01804 -0.01818 -0.00760 D69 -1.91030 0.00045 0.00000 0.03920 0.03927 -1.87103 D70 1.74338 0.00058 0.00000 0.02758 0.02766 1.77104 D71 1.92517 -0.00050 0.00000 -0.06625 -0.06637 1.85880 D72 0.00430 -0.00007 0.00000 -0.00901 -0.00892 -0.00462 D73 -2.62521 0.00006 0.00000 -0.02063 -0.02053 -2.64574 D74 -1.73051 -0.00054 0.00000 -0.04785 -0.04770 -1.77821 D75 2.63181 -0.00011 0.00000 0.00939 0.00975 2.64155 D76 0.00229 0.00002 0.00000 -0.00223 -0.00186 0.00043 D77 2.02492 -0.00029 0.00000 -0.04101 -0.04083 1.98409 D78 -1.10237 -0.00029 0.00000 -0.04285 -0.04264 -1.14501 D79 0.04904 -0.00075 0.00000 -0.02061 -0.02078 0.02826 D80 -3.07825 -0.00076 0.00000 -0.02245 -0.02259 -3.10084 D81 -2.59803 -0.00047 0.00000 -0.05366 -0.05366 -2.65169 D82 0.55787 -0.00047 0.00000 -0.05550 -0.05547 0.50240 D83 -0.66445 -0.00115 0.00000 -0.02482 -0.02408 -0.68853 D84 1.25547 -0.00023 0.00000 -0.01116 -0.01004 1.24543 D85 -2.46899 -0.00046 0.00000 0.01635 0.01740 -2.45159 D86 -2.03256 0.00047 0.00000 0.05696 0.05674 -1.97582 D87 1.09829 0.00031 0.00000 0.05273 0.05269 1.15098 D88 -0.05628 0.00087 0.00000 0.03577 0.03583 -0.02045 D89 3.07457 0.00071 0.00000 0.03154 0.03178 3.10634 D90 2.59297 0.00055 0.00000 0.06182 0.06125 2.65422 D91 -0.55937 0.00039 0.00000 0.05759 0.05720 -0.50217 D92 0.68641 0.00101 0.00000 -0.01613 -0.01562 0.67079 D93 -1.22713 0.00015 0.00000 -0.04100 -0.04129 -1.26841 D94 2.49493 0.00049 0.00000 -0.06077 -0.06060 2.43433 D95 0.08695 -0.00123 0.00000 -0.04871 -0.04883 0.03812 D96 -3.04622 -0.00110 0.00000 -0.04534 -0.04559 -3.09180 D97 -0.08427 0.00119 0.00000 0.04312 0.04327 -0.04100 D98 3.04609 0.00118 0.00000 0.04451 0.04464 3.09074 D99 0.31628 0.00015 0.00000 0.05424 0.05384 0.37012 D100 -0.35770 -0.00002 0.00000 0.02148 0.02078 -0.33692 Item Value Threshold Converged? Maximum Force 0.010894 0.000450 NO RMS Force 0.002197 0.000300 NO Maximum Displacement 0.169817 0.001800 NO RMS Displacement 0.034016 0.001200 NO Predicted change in Energy=-1.563503D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.368345 -0.755904 -0.576681 2 6 0 2.371755 0.760305 -0.568448 3 6 0 1.295257 1.349107 0.267860 4 6 0 0.868950 0.690397 1.409751 5 6 0 0.872693 -0.694063 1.409320 6 6 0 1.298766 -1.350140 0.265823 7 6 0 -0.306803 -0.705359 -1.001572 8 6 0 -0.304042 0.698602 -1.007198 9 6 0 -1.468497 1.137257 -0.205339 10 6 0 -1.469136 -1.133267 -0.190934 11 8 0 -2.166405 0.005013 0.245961 12 8 0 -1.918835 -2.207925 0.167968 13 8 0 -1.918324 2.216627 0.138979 14 1 0 3.355950 -1.130705 -0.187982 15 1 0 2.281572 -1.128857 -1.631606 16 1 0 3.356460 1.126465 -0.164530 17 1 0 2.294974 1.147292 -1.618504 18 1 0 1.138193 2.434643 0.169352 19 1 0 0.397224 1.243926 2.233445 20 1 0 0.404304 -1.250418 2.233019 21 1 0 1.145895 -2.436217 0.166955 22 1 0 0.088879 -1.352848 -1.786202 23 1 0 0.094450 1.336584 -1.798383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516235 0.000000 3 C 2.509151 1.484906 0.000000 4 C 2.878521 2.485272 1.385479 0.000000 5 C 2.486967 2.876445 2.378242 1.384464 0.000000 6 C 1.485574 2.510237 2.699250 2.378466 1.385483 7 C 2.709152 3.083900 2.898082 3.024071 2.683978 8 C 3.072879 2.712231 2.146319 2.686563 3.027174 9 C 4.294568 3.875755 2.811963 2.876085 3.382607 10 C 3.875238 4.298904 3.743600 3.369657 2.870170 11 O 4.671155 4.672110 3.713512 3.322279 3.328397 12 O 4.587242 5.268952 4.795085 4.208805 3.409599 13 O 5.265324 4.585422 3.331111 3.422446 4.227961 14 H 1.125578 2.165483 3.256335 3.471934 2.984727 15 H 1.122270 2.169647 3.274308 3.815106 3.379530 16 H 2.165537 1.125552 2.117802 2.975940 3.458385 17 H 2.170929 1.121727 2.144418 3.378257 3.818532 18 H 3.499918 2.206678 1.101254 2.157192 3.375916 19 H 3.972587 3.461685 2.163574 1.098814 2.158947 20 H 3.463585 3.970149 3.378340 2.158803 1.098817 21 H 2.206996 3.501614 3.789613 3.375937 2.157130 22 H 2.648632 3.340638 3.602094 3.872657 3.355552 23 H 3.322899 2.651595 2.389865 3.362965 3.875377 6 7 8 9 10 6 C 0.000000 7 C 2.144734 0.000000 8 C 2.896018 1.403975 0.000000 9 C 3.750585 2.319214 1.480321 0.000000 10 C 2.813706 1.480290 2.319370 2.270570 0.000000 11 O 3.720785 2.349273 2.349440 1.404537 1.404543 12 O 3.331416 2.494830 3.526538 3.395939 1.218987 13 O 4.804954 3.526451 2.494799 1.218991 3.395939 14 H 2.118040 3.776057 4.172892 5.330971 4.825087 15 H 2.148281 2.697402 3.227211 4.607877 4.017881 16 H 3.248519 4.180396 3.780533 4.825142 5.328552 17 H 3.283334 3.253024 2.707379 4.020056 4.626816 18 H 3.789415 3.649477 2.545220 2.935718 4.433729 19 H 3.378386 3.841965 3.360196 3.072452 3.874527 20 H 2.163300 3.356388 3.847004 3.892810 3.065787 21 H 1.101230 2.543945 3.648019 4.443351 2.943493 22 H 2.382151 1.091537 2.229279 3.335442 2.240649 23 H 3.595804 2.228327 1.091692 2.240608 3.335994 11 12 13 14 15 11 O 0.000000 12 O 2.228108 0.000000 13 O 2.228055 4.424647 0.000000 14 H 5.654605 5.395411 6.255358 0.000000 15 H 4.959376 4.695346 5.653880 1.799539 0.000000 16 H 5.650504 6.249596 5.394804 2.257293 2.897270 17 H 4.968393 5.674958 4.688720 2.891597 2.276226 18 H 4.102357 5.558674 3.064432 4.214005 4.153227 19 H 3.472347 4.641724 3.270275 4.500693 4.911159 20 H 3.483253 3.252419 4.669048 3.819396 4.298167 21 H 4.115480 3.073222 5.571281 2.591270 2.496753 22 H 3.325624 2.929310 4.525079 3.643818 2.209519 23 H 3.326242 4.525858 2.929011 4.395258 3.299956 16 17 18 19 20 16 H 0.000000 17 H 1.800341 0.000000 18 H 2.596827 2.488341 0.000000 19 H 3.810663 4.295148 2.495460 0.000000 20 H 4.484756 4.915066 4.286839 2.494354 0.000000 21 H 4.205851 4.165307 4.870866 4.286530 2.494934 22 H 4.410657 3.338514 4.389799 4.795401 4.032880 23 H 3.654358 2.215963 2.483367 4.044242 4.800082 21 22 23 21 H 0.000000 22 H 2.470990 0.000000 23 H 4.382021 2.689465 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389993 0.749438 -0.516366 2 6 0 -2.390434 -0.766698 -0.499016 3 6 0 -1.287454 -1.348747 0.306962 4 6 0 -0.827101 -0.682516 1.431134 5 6 0 -0.833330 0.701908 1.422589 6 6 0 -1.295852 1.350430 0.288987 7 6 0 0.270770 0.700633 -1.023775 8 6 0 0.270347 -0.703339 -1.020966 9 6 0 1.459904 -1.135309 -0.253043 10 6 0 1.456929 1.135259 -0.252163 11 8 0 2.169452 0.000739 0.169639 12 8 0 1.915625 2.212770 0.086212 13 8 0 1.922127 -2.211872 0.083559 14 1 0 -3.365730 1.124981 -0.099436 15 1 0 -2.336661 1.116195 -1.575675 16 1 0 -3.361476 -1.132007 -0.062560 17 1 0 -2.345579 -1.159853 -1.548630 18 1 0 -1.131581 -2.434600 0.210082 19 1 0 -0.329055 -1.230339 2.243066 20 1 0 -0.340606 1.263944 2.228031 21 1 0 -1.148065 2.436138 0.178966 22 1 0 -0.150225 1.342770 -1.799582 23 1 0 -0.151361 -1.346692 -1.795595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2691549 0.8695463 0.6584722 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 470.2241808686 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.003770 -0.004690 -0.000933 Ang= 0.70 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) = -0.505016873955E-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 0.004077897 -0.003129224 -0.002878436 2 6 0.003841059 0.002992974 -0.002866484 3 6 -0.000779708 0.008310638 -0.007762795 4 6 -0.002662190 0.007792943 0.010641502 5 6 -0.002768957 -0.007785180 0.010528470 6 6 -0.000339400 -0.007988343 -0.008244720 7 6 0.006827404 -0.007416717 -0.003654317 8 6 0.006466136 0.007308546 -0.004089405 9 6 -0.002550331 0.003945380 0.002314905 10 6 -0.002925672 -0.003880619 0.002015709 11 8 -0.004905400 -0.000004928 0.004802892 12 8 -0.002418863 -0.004968464 0.000449067 13 8 -0.002442593 0.004982041 0.000330925 14 1 0.000576284 -0.000300596 0.000232042 15 1 0.000213535 -0.000751430 -0.000504671 16 1 0.000573784 0.000342174 0.000177986 17 1 0.000518532 0.000587568 -0.000964912 18 1 0.000116941 0.001538676 -0.000134511 19 1 -0.001025341 0.001284169 0.001504868 20 1 -0.000969931 -0.001317880 0.001545644 21 1 0.000199271 -0.001557512 -0.000099966 22 1 0.000078287 -0.000767221 -0.001829983 23 1 0.000299257 0.000783002 -0.001513808 ------------------------------------------------------------------- Cartesian Forces: Max 0.010641502 RMS 0.004001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013280930 RMS 0.002616903 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 6 7 8 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09189 -0.02352 0.00671 0.00975 0.01240 Eigenvalues --- 0.01527 0.01718 0.01935 0.02021 0.02072 Eigenvalues --- 0.02453 0.02907 0.03273 0.03380 0.03465 Eigenvalues --- 0.03648 0.03717 0.04446 0.04809 0.04835 Eigenvalues --- 0.05472 0.05955 0.06091 0.06863 0.06943 Eigenvalues --- 0.07300 0.07910 0.08048 0.09235 0.09283 Eigenvalues --- 0.09596 0.10759 0.11290 0.14098 0.15692 Eigenvalues --- 0.15802 0.17308 0.20958 0.23391 0.23976 Eigenvalues --- 0.24328 0.24998 0.26932 0.30381 0.30473 Eigenvalues --- 0.31009 0.32551 0.32600 0.32743 0.32847 Eigenvalues --- 0.33315 0.33373 0.33582 0.34426 0.34795 Eigenvalues --- 0.35081 0.37390 0.41025 0.44727 0.56219 Eigenvalues --- 0.58475 0.99590 1.038361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 R17 D85 D81 1 0.49835 0.48911 -0.15074 0.14401 -0.14276 D22 D82 D75 R8 R13 1 -0.13978 -0.13947 0.13508 -0.13390 -0.13387 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.07555 -0.02096 -0.00536 -0.09189 2 R2 -0.04751 -0.02889 0.00038 -0.02352 3 R3 0.05101 -0.00122 0.00095 0.00671 4 R4 0.04923 -0.00116 -0.00004 0.00975 5 R5 -0.04822 -0.03023 -0.00007 0.01240 6 R6 0.05098 -0.00107 -0.00103 0.01527 7 R7 0.04850 0.00008 -0.00003 0.01718 8 R8 0.00561 -0.13390 -0.00001 0.01935 9 R9 -0.32066 0.48911 0.00023 0.02021 10 R10 0.02852 -0.00667 -0.00003 0.02072 11 R11 -0.04474 0.07431 -0.00001 0.02453 12 R12 0.02216 -0.00264 -0.00001 0.02907 13 R13 0.00534 -0.13387 0.00007 0.03273 14 R14 0.02216 -0.00297 -0.00005 0.03380 15 R15 -0.32398 0.49835 -0.00005 0.03465 16 R16 0.02849 -0.00663 -0.00001 0.03648 17 R17 0.03877 -0.15074 0.00019 0.03717 18 R18 0.00526 -0.02117 0.00001 0.04446 19 R19 0.02308 -0.01015 -0.00007 0.04809 20 R20 0.00532 -0.01986 0.00007 0.04835 21 R21 0.02319 -0.00937 -0.00014 0.05472 22 R22 0.01033 -0.02612 0.00009 0.05955 23 R23 0.03262 -0.01544 0.00000 0.06091 24 R24 0.01023 -0.02578 -0.00018 0.06863 25 R25 0.03262 -0.01536 -0.00001 0.06943 26 R26 -0.22862 0.10065 -0.00003 0.07300 27 R27 -0.21593 0.03816 0.00052 0.07910 28 A1 0.00862 0.01113 0.00013 0.08048 29 A2 -0.00098 -0.00890 -0.00003 0.09235 30 A3 -0.02354 0.00640 -0.00044 0.09283 31 A4 0.01286 -0.02082 0.00042 0.09596 32 A5 -0.00911 0.00766 -0.00021 0.10759 33 A6 0.01346 0.00334 -0.00003 0.11290 34 A7 0.00750 0.01540 0.00000 0.14098 35 A8 -0.00076 -0.00834 -0.00001 0.15692 36 A9 -0.02158 -0.00203 -0.00026 0.15802 37 A10 0.01329 -0.02155 0.00002 0.17308 38 A11 -0.01204 0.01663 -0.00119 0.20958 39 A12 0.01505 -0.00176 -0.00089 0.23391 40 A13 -0.00594 0.02830 -0.00004 0.23976 41 A14 0.02555 -0.05742 0.00102 0.24328 42 A15 -0.00563 -0.00583 0.00000 0.24998 43 A16 -0.02630 -0.02801 0.00054 0.26932 44 A17 0.00962 0.01934 -0.00006 0.30381 45 A18 0.00657 -0.02303 -0.00039 0.30473 46 A19 -0.00708 0.01777 0.00003 0.31009 47 A20 0.00667 0.01054 -0.00032 0.32551 48 A21 0.01527 -0.02918 -0.00152 0.32600 49 A22 -0.00700 0.01510 0.00000 0.32743 50 A23 0.01529 -0.02820 -0.00038 0.32847 51 A24 0.00644 0.01333 -0.00054 0.33315 52 A25 -0.00422 0.01873 0.00000 0.33373 53 A26 0.02388 -0.05060 0.00001 0.33582 54 A27 -0.00642 -0.00184 -0.00045 0.34426 55 A28 -0.02753 -0.02070 -0.00002 0.34795 56 A29 0.00971 0.02052 0.00247 0.35081 57 A30 0.00692 -0.02680 0.00671 0.37390 58 A31 0.01062 -0.01220 -0.00301 0.41025 59 A32 0.05916 -0.04829 0.00000 0.44727 60 A33 0.00582 -0.05400 0.00240 0.56219 61 A34 -0.01309 0.01562 0.03216 0.58475 62 A35 -0.02512 0.03042 0.00000 0.99590 63 A36 0.00320 0.01129 0.00969 1.03836 64 A37 0.01103 -0.01975 0.000001000.00000 65 A38 0.05594 -0.02447 0.000001000.00000 66 A39 0.01213 -0.07997 0.000001000.00000 67 A40 -0.01298 0.01488 0.000001000.00000 68 A41 -0.02702 0.04085 0.000001000.00000 69 A42 0.00249 0.00894 0.000001000.00000 70 A43 0.02285 -0.00232 0.000001000.00000 71 A44 0.07298 0.00166 0.000001000.00000 72 A45 -0.09584 0.00062 0.000001000.00000 73 A46 0.02257 -0.00203 0.000001000.00000 74 A47 0.07312 0.00130 0.000001000.00000 75 A48 -0.09568 0.00070 0.000001000.00000 76 A49 -0.02844 -0.02517 0.000001000.00000 77 A50 -0.02477 0.04286 0.000001000.00000 78 A51 -0.02781 0.06908 0.000001000.00000 79 A52 0.00305 0.05631 0.000001000.00000 80 A53 0.00798 0.02704 0.000001000.00000 81 D1 -0.01181 0.05561 0.000001000.00000 82 D2 0.00947 0.03241 0.000001000.00000 83 D3 0.01491 0.02433 0.000001000.00000 84 D4 -0.03310 0.08107 0.000001000.00000 85 D5 -0.01183 0.05788 0.000001000.00000 86 D6 -0.00639 0.04979 0.000001000.00000 87 D7 -0.03543 0.07852 0.000001000.00000 88 D8 -0.01416 0.05533 0.000001000.00000 89 D9 -0.00872 0.04724 0.000001000.00000 90 D10 -0.00039 0.05653 0.000001000.00000 91 D11 -0.01904 0.00540 0.000001000.00000 92 D12 0.00005 -0.05166 0.000001000.00000 93 D13 0.01278 0.03782 0.000001000.00000 94 D14 -0.00587 -0.01331 0.000001000.00000 95 D15 0.01322 -0.07037 0.000001000.00000 96 D16 0.03115 0.03420 0.000001000.00000 97 D17 0.01250 -0.01693 0.000001000.00000 98 D18 0.03159 -0.07399 0.000001000.00000 99 D19 -0.04402 0.07627 0.000001000.00000 100 D20 -0.05611 0.10042 0.000001000.00000 101 D21 -0.03810 0.08159 0.000001000.00000 102 D22 0.01773 -0.13978 0.000001000.00000 103 D23 0.03429 -0.07799 0.000001000.00000 104 D24 0.01455 -0.02081 0.000001000.00000 105 D25 0.00468 -0.12397 0.000001000.00000 106 D26 0.02124 -0.06218 0.000001000.00000 107 D27 0.00150 -0.00500 0.000001000.00000 108 D28 -0.01421 -0.11869 0.000001000.00000 109 D29 0.00235 -0.05690 0.000001000.00000 110 D30 -0.01739 0.00028 0.000001000.00000 111 D31 0.02149 0.02483 0.000001000.00000 112 D32 0.03556 -0.00506 0.000001000.00000 113 D33 0.01773 0.01285 0.000001000.00000 114 D34 -0.00551 0.10655 0.000001000.00000 115 D35 -0.11131 0.11540 0.000001000.00000 116 D36 0.00733 0.02836 0.000001000.00000 117 D37 -0.09847 0.03721 0.000001000.00000 118 D38 0.00130 -0.01122 0.000001000.00000 119 D39 -0.10451 -0.00237 0.000001000.00000 120 D40 -0.01561 -0.01711 0.000001000.00000 121 D41 -0.00336 -0.01711 0.000001000.00000 122 D42 0.00624 -0.02566 0.000001000.00000 123 D43 -0.00987 -0.03046 0.000001000.00000 124 D44 0.00238 -0.03045 0.000001000.00000 125 D45 0.01198 -0.03900 0.000001000.00000 126 D46 -0.01506 -0.03867 0.000001000.00000 127 D47 -0.00281 -0.03866 0.000001000.00000 128 D48 0.00679 -0.04722 0.000001000.00000 129 D49 -0.00321 0.01353 0.000001000.00000 130 D50 -0.10517 0.01061 0.000001000.00000 131 D51 0.10140 0.00849 0.000001000.00000 132 D52 -0.00057 0.00557 0.000001000.00000 133 D53 0.00398 -0.09734 0.000001000.00000 134 D54 -0.00651 -0.02940 0.000001000.00000 135 D55 -0.00014 0.00983 0.000001000.00000 136 D56 0.10715 -0.09843 0.000001000.00000 137 D57 0.09666 -0.03050 0.000001000.00000 138 D58 0.10304 0.00873 0.000001000.00000 139 D59 0.02697 -0.03999 0.000001000.00000 140 D60 0.01356 -0.03333 0.000001000.00000 141 D61 0.00456 -0.03056 0.000001000.00000 142 D62 0.02248 -0.03373 0.000001000.00000 143 D63 0.00908 -0.02707 0.000001000.00000 144 D64 0.00007 -0.02430 0.000001000.00000 145 D65 0.02755 -0.02337 0.000001000.00000 146 D66 0.01414 -0.01671 0.000001000.00000 147 D67 0.00514 -0.01393 0.000001000.00000 148 D68 -0.00776 0.03850 0.000001000.00000 149 D69 -0.06996 0.06800 0.000001000.00000 150 D70 0.00434 -0.06398 0.000001000.00000 151 D71 0.05787 -0.01446 0.000001000.00000 152 D72 -0.00432 0.01504 0.000001000.00000 153 D73 0.06998 -0.11694 0.000001000.00000 154 D74 -0.01224 0.10558 0.000001000.00000 155 D75 -0.07443 0.13508 0.000001000.00000 156 D76 -0.00013 0.00310 0.000001000.00000 157 D77 0.15654 -0.05234 0.000001000.00000 158 D78 0.15651 -0.04905 0.000001000.00000 159 D79 0.12523 -0.02450 0.000001000.00000 160 D80 0.12520 -0.02121 0.000001000.00000 161 D81 0.19983 -0.14276 0.000001000.00000 162 D82 0.19980 -0.13947 0.000001000.00000 163 D83 -0.03926 0.05675 0.000001000.00000 164 D84 -0.02766 0.00730 0.000001000.00000 165 D85 -0.11183 0.14401 0.000001000.00000 166 D86 -0.14824 0.02585 0.000001000.00000 167 D87 -0.15053 0.02227 0.000001000.00000 168 D88 -0.11781 -0.00087 0.000001000.00000 169 D89 -0.12010 -0.00445 0.000001000.00000 170 D90 -0.19693 0.13310 0.000001000.00000 171 D91 -0.19923 0.12952 0.000001000.00000 172 D92 0.02089 0.02303 0.000001000.00000 173 D93 0.00464 0.09908 0.000001000.00000 174 D94 0.09344 -0.05217 0.000001000.00000 175 D95 0.19545 -0.01530 0.000001000.00000 176 D96 0.19586 -0.01249 0.000001000.00000 177 D97 -0.19823 0.02482 0.000001000.00000 178 D98 -0.19702 0.02224 0.000001000.00000 179 D99 0.02224 -0.02677 0.000001000.00000 180 D100 0.01017 -0.12495 0.000001000.00000 RFO step: Lambda0=3.112065381D-04 Lambda=-2.35314353D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.840 Iteration 1 RMS(Cart)= 0.05090137 RMS(Int)= 0.00183624 Iteration 2 RMS(Cart)= 0.00200255 RMS(Int)= 0.00063803 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00063802 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86527 0.00841 0.00000 0.01651 0.01664 2.88191 R2 2.80733 0.00633 0.00000 0.01616 0.01553 2.82286 R3 2.12703 0.00069 0.00000 -0.00031 -0.00031 2.12672 R4 2.12078 0.00065 0.00000 0.00249 0.00291 2.12369 R5 2.80606 0.00677 0.00000 0.01324 0.01355 2.81962 R6 2.12699 0.00068 0.00000 -0.00046 -0.00046 2.12653 R7 2.11976 0.00090 0.00000 -0.00187 -0.00207 2.11769 R8 2.61818 0.01309 0.00000 0.00313 0.00298 2.62116 R9 4.05596 0.00122 0.00000 0.18068 0.17999 4.23595 R10 2.08107 0.00151 0.00000 0.00221 0.00221 2.08328 R11 2.61626 0.01328 0.00000 0.06453 0.06481 2.68107 R12 2.07646 0.00222 0.00000 0.00637 0.00637 2.08283 R13 2.61818 0.01315 0.00000 0.00379 0.00420 2.62238 R14 2.07646 0.00224 0.00000 0.00663 0.00663 2.08309 R15 4.05296 0.00135 0.00000 0.16591 0.16606 4.21902 R16 2.08102 0.00152 0.00000 0.00216 0.00216 2.08318 R17 2.65313 0.01112 0.00000 -0.02336 -0.02383 2.62930 R18 2.79734 0.00927 0.00000 0.03015 0.02990 2.82724 R19 2.06271 0.00189 0.00000 0.00100 0.00030 2.06300 R20 2.79740 0.00918 0.00000 0.02978 0.02997 2.82737 R21 2.06300 0.00181 0.00000 0.00492 0.00547 2.06847 R22 2.65419 0.00771 0.00000 0.01289 0.01310 2.66729 R23 2.30356 0.00541 0.00000 0.00337 0.00337 2.30693 R24 2.65420 0.00766 0.00000 0.01236 0.01233 2.66653 R25 2.30355 0.00540 0.00000 0.00332 0.00332 2.30687 R26 4.17539 0.00043 0.00000 -0.07898 -0.07927 4.09612 R27 4.18756 0.00042 0.00000 0.01538 0.01615 4.20371 A1 1.98072 0.00105 0.00000 0.00852 0.00654 1.98726 A2 1.90618 0.00008 0.00000 -0.00118 -0.00080 1.90538 A3 1.91515 -0.00029 0.00000 -0.00901 -0.00745 1.90770 A4 1.87830 -0.00027 0.00000 -0.00466 -0.00380 1.87450 A5 1.92250 -0.00069 0.00000 0.00960 0.00933 1.93183 A6 1.85646 0.00007 0.00000 -0.00405 -0.00458 1.85188 A7 1.98007 0.00098 0.00000 0.00550 0.00514 1.98521 A8 1.90628 0.00009 0.00000 -0.00234 -0.00241 1.90387 A9 1.91745 -0.00032 0.00000 0.00194 0.00204 1.91949 A10 1.87877 -0.00025 0.00000 -0.00488 -0.00458 1.87420 A11 1.91856 -0.00054 0.00000 -0.00717 -0.00756 1.91100 A12 1.85833 -0.00001 0.00000 0.00699 0.00747 1.86580 A13 2.09293 0.00028 0.00000 0.00306 0.00289 2.09582 A14 1.65633 -0.00128 0.00000 -0.02019 -0.02112 1.63521 A15 2.03072 0.00031 0.00000 0.00807 0.00799 2.03871 A16 1.68731 0.00072 0.00000 0.00265 0.00318 1.69049 A17 2.09265 -0.00065 0.00000 -0.00144 -0.00140 2.09125 A18 1.71059 0.00069 0.00000 -0.00781 -0.00776 1.70283 A19 2.06502 -0.00154 0.00000 -0.00183 -0.00257 2.06245 A20 2.10647 0.00054 0.00000 0.00810 0.00834 2.11481 A21 2.10034 0.00094 0.00000 -0.00293 -0.00269 2.09765 A22 2.06533 -0.00145 0.00000 0.00083 0.00071 2.06605 A23 2.10010 0.00091 0.00000 -0.00428 -0.00428 2.09583 A24 2.10601 0.00049 0.00000 0.00503 0.00508 2.11109 A25 2.09447 0.00033 0.00000 0.01703 0.01638 2.11085 A26 1.65449 -0.00118 0.00000 -0.03182 -0.03309 1.62140 A27 2.03033 0.00026 0.00000 0.00139 0.00140 2.03173 A28 1.68619 0.00066 0.00000 -0.00731 -0.00633 1.67986 A29 2.09258 -0.00067 0.00000 -0.00260 -0.00291 2.08967 A30 1.71078 0.00071 0.00000 -0.00210 -0.00162 1.70916 A31 1.87709 0.00083 0.00000 -0.00692 -0.00773 1.86936 A32 1.74904 0.00001 0.00000 0.02195 0.02235 1.77139 A33 1.54587 -0.00004 0.00000 -0.05722 -0.05676 1.48911 A34 1.86796 -0.00017 0.00000 0.00314 0.00308 1.87103 A35 2.20135 -0.00088 0.00000 0.00749 0.00553 2.20688 A36 2.10228 0.00069 0.00000 0.01409 0.01473 2.11701 A37 1.87775 0.00097 0.00000 0.00254 0.00211 1.87987 A38 1.74623 -0.00018 0.00000 -0.00825 -0.00717 1.73906 A39 1.55223 -0.00007 0.00000 -0.01871 -0.01952 1.53271 A40 1.86774 -0.00012 0.00000 0.00180 0.00127 1.86902 A41 2.19940 -0.00096 0.00000 -0.00334 -0.00303 2.19637 A42 2.10196 0.00076 0.00000 0.01492 0.01496 2.11692 A43 1.90291 -0.00090 0.00000 0.00069 0.00025 1.90316 A44 2.35415 0.00005 0.00000 -0.00116 -0.00098 2.35318 A45 2.02604 0.00085 0.00000 0.00031 0.00048 2.02652 A46 1.90274 -0.00089 0.00000 -0.00064 -0.00170 1.90104 A47 2.35428 0.00006 0.00000 -0.00030 0.00021 2.35449 A48 2.02611 0.00084 0.00000 0.00084 0.00135 2.02746 A49 1.88251 0.00212 0.00000 -0.00821 -0.00911 1.87339 A50 1.74791 0.00046 0.00000 0.04087 0.03944 1.78735 A51 1.74511 0.00023 0.00000 0.00602 0.00360 1.74871 A52 1.82276 0.00028 0.00000 0.01674 0.01313 1.83589 A53 1.82733 0.00045 0.00000 0.05661 0.05552 1.88285 D1 -0.01163 0.00004 0.00000 -0.08393 -0.08388 -0.09551 D2 2.08412 0.00043 0.00000 -0.08818 -0.08804 1.99608 D3 -2.16679 0.00029 0.00000 -0.07999 -0.07925 -2.24604 D4 -2.10712 -0.00036 0.00000 -0.08275 -0.08276 -2.18989 D5 -0.01137 0.00002 0.00000 -0.08700 -0.08692 -0.09830 D6 2.02090 -0.00012 0.00000 -0.07881 -0.07813 1.94277 D7 2.14739 -0.00033 0.00000 -0.07210 -0.07265 2.07475 D8 -2.04004 0.00005 0.00000 -0.07635 -0.07681 -2.11685 D9 -0.00777 -0.00009 0.00000 -0.06816 -0.06801 -0.07578 D10 -0.55119 -0.00082 0.00000 0.09225 0.09251 -0.45869 D11 1.20249 -0.00069 0.00000 0.06779 0.06771 1.27020 D12 2.97233 -0.00045 0.00000 0.04907 0.04898 3.02132 D13 1.56005 -0.00024 0.00000 0.09289 0.09296 1.65302 D14 -2.96945 -0.00011 0.00000 0.06843 0.06817 -2.90128 D15 -1.19961 0.00013 0.00000 0.04971 0.04944 -1.15016 D16 -2.70621 -0.00067 0.00000 0.09053 0.09029 -2.61591 D17 -0.95252 -0.00054 0.00000 0.06607 0.06550 -0.88702 D18 0.81732 -0.00030 0.00000 0.04735 0.04677 0.86409 D19 -1.61885 -0.00019 0.00000 -0.06560 -0.06479 -1.68364 D20 0.57388 0.00045 0.00000 -0.05434 -0.05516 0.51873 D21 2.60452 -0.00017 0.00000 -0.05720 -0.05746 2.54706 D22 0.56846 0.00075 0.00000 0.03283 0.03230 0.60076 D23 -1.18734 0.00063 0.00000 0.04127 0.04074 -1.14660 D24 -2.95801 0.00046 0.00000 0.05915 0.05921 -2.89880 D25 -1.54284 0.00020 0.00000 0.03570 0.03529 -1.50755 D26 2.98455 0.00007 0.00000 0.04414 0.04373 3.02827 D27 1.21388 -0.00009 0.00000 0.06202 0.06220 1.27608 D28 2.72301 0.00063 0.00000 0.03388 0.03291 2.75592 D29 0.96721 0.00050 0.00000 0.04232 0.04134 1.00855 D30 -0.80346 0.00034 0.00000 0.06020 0.05981 -0.74365 D31 1.59652 0.00030 0.00000 -0.08380 -0.08419 1.51233 D32 -0.59424 -0.00035 0.00000 -0.08713 -0.08685 -0.68109 D33 -2.62447 0.00023 0.00000 -0.08158 -0.08168 -2.70615 D34 -0.58719 0.00001 0.00000 0.02692 0.02719 -0.56000 D35 2.71519 0.00031 0.00000 0.00370 0.00411 2.71930 D36 1.15097 -0.00100 0.00000 0.00548 0.00493 1.15590 D37 -1.82983 -0.00070 0.00000 -0.01774 -0.01815 -1.84798 D38 2.95296 0.00009 0.00000 -0.00247 -0.00263 2.95032 D39 -0.02785 0.00040 0.00000 -0.02569 -0.02571 -0.05355 D40 1.11431 -0.00085 0.00000 0.04563 0.04573 1.16004 D41 3.06189 -0.00076 0.00000 0.04502 0.04484 3.10672 D42 -1.11389 -0.00002 0.00000 0.05587 0.05593 -1.05796 D43 -0.99634 -0.00103 0.00000 0.04585 0.04615 -0.95019 D44 0.95123 -0.00093 0.00000 0.04523 0.04526 0.99649 D45 3.05864 -0.00019 0.00000 0.05609 0.05634 3.11499 D46 -3.11786 -0.00068 0.00000 0.04846 0.04859 -3.06928 D47 -1.17029 -0.00058 0.00000 0.04784 0.04769 -1.12260 D48 0.93712 0.00016 0.00000 0.05870 0.05878 0.99590 D49 -0.00325 0.00004 0.00000 -0.02073 -0.02046 -0.02371 D50 -2.98188 0.00032 0.00000 -0.03206 -0.03177 -3.01365 D51 2.97814 -0.00030 0.00000 0.00346 0.00344 2.98157 D52 -0.00049 -0.00002 0.00000 -0.00787 -0.00787 -0.00837 D53 0.58561 0.00002 0.00000 -0.04064 -0.04115 0.54447 D54 -1.15004 0.00093 0.00000 -0.00249 -0.00159 -1.15163 D55 -2.95154 -0.00015 0.00000 0.00516 0.00493 -2.94661 D56 -2.71952 -0.00022 0.00000 -0.03017 -0.03064 -2.75016 D57 1.82802 0.00069 0.00000 0.00797 0.00891 1.83693 D58 0.02652 -0.00039 0.00000 0.01563 0.01544 0.04195 D59 -1.10245 0.00081 0.00000 0.04002 0.04023 -1.06222 D60 -3.05120 0.00073 0.00000 0.02975 0.03017 -3.02102 D61 1.12526 0.00003 0.00000 0.02482 0.02485 1.15011 D62 1.00925 0.00104 0.00000 0.05028 0.05024 1.05949 D63 -0.93950 0.00095 0.00000 0.04000 0.04019 -0.89932 D64 -3.04622 0.00026 0.00000 0.03507 0.03486 -3.01136 D65 3.13047 0.00066 0.00000 0.04539 0.04541 -3.10730 D66 1.18173 0.00058 0.00000 0.03512 0.03535 1.21708 D67 -0.92500 -0.00012 0.00000 0.03019 0.03003 -0.89497 D68 -0.00760 -0.00006 0.00000 -0.05630 -0.05542 -0.06302 D69 -1.87103 -0.00020 0.00000 -0.04881 -0.04874 -1.91977 D70 1.77104 0.00017 0.00000 -0.08064 -0.08091 1.69012 D71 1.85880 0.00023 0.00000 -0.03308 -0.03213 1.82667 D72 -0.00462 0.00008 0.00000 -0.02559 -0.02545 -0.03007 D73 -2.64574 0.00046 0.00000 -0.05741 -0.05763 -2.70337 D74 -1.77821 -0.00027 0.00000 0.02155 0.02295 -1.75526 D75 2.64155 -0.00041 0.00000 0.02905 0.02963 2.67118 D76 0.00043 -0.00003 0.00000 -0.00278 -0.00255 -0.00212 D77 1.98409 0.00028 0.00000 0.06520 0.06484 2.04893 D78 -1.14501 -0.00011 0.00000 0.07564 0.07526 -1.06975 D79 0.02826 -0.00058 0.00000 0.06291 0.06313 0.09139 D80 -3.10084 -0.00097 0.00000 0.07335 0.07356 -3.02729 D81 -2.65169 0.00040 0.00000 0.01401 0.01439 -2.63730 D82 0.50240 0.00001 0.00000 0.02445 0.02481 0.52721 D83 -0.68853 -0.00099 0.00000 -0.05928 -0.05863 -0.74716 D84 1.24543 -0.00019 0.00000 -0.11028 -0.11035 1.13508 D85 -2.45159 -0.00104 0.00000 -0.05208 -0.05161 -2.50320 D86 -1.97582 -0.00051 0.00000 -0.01969 -0.01972 -1.99554 D87 1.15098 0.00004 0.00000 -0.03439 -0.03447 1.11652 D88 -0.02045 0.00043 0.00000 -0.01967 -0.01990 -0.04035 D89 3.10634 0.00099 0.00000 -0.03436 -0.03464 3.07170 D90 2.65422 -0.00049 0.00000 0.00402 0.00455 2.65877 D91 -0.50217 0.00007 0.00000 -0.01067 -0.01019 -0.51236 D92 0.67079 0.00120 0.00000 -0.05900 -0.05915 0.61164 D93 -1.26841 0.00028 0.00000 -0.04689 -0.04616 -1.31457 D94 2.43433 0.00101 0.00000 -0.07830 -0.07806 2.35627 D95 0.03812 -0.00074 0.00000 0.05887 0.05899 0.09710 D96 -3.09180 -0.00117 0.00000 0.07048 0.07064 -3.02116 D97 -0.04100 0.00079 0.00000 -0.07480 -0.07458 -0.11558 D98 3.09074 0.00109 0.00000 -0.08304 -0.08281 3.00793 D99 0.37012 -0.00048 0.00000 0.13248 0.13432 0.50444 D100 -0.33692 0.00029 0.00000 0.09433 0.09605 -0.24087 Item Value Threshold Converged? Maximum Force 0.013281 0.000450 NO RMS Force 0.002617 0.000300 NO Maximum Displacement 0.221362 0.001800 NO RMS Displacement 0.051154 0.001200 NO Predicted change in Energy=-5.769000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.368472 -0.742392 -0.608693 2 6 0 2.395382 0.780803 -0.538685 3 6 0 1.314153 1.362459 0.309205 4 6 0 0.883078 0.690846 1.443682 5 6 0 0.915517 -0.727519 1.435221 6 6 0 1.348921 -1.370435 0.284331 7 6 0 -0.350228 -0.722132 -1.010714 8 6 0 -0.325884 0.668405 -1.052117 9 6 0 -1.513229 1.152026 -0.280835 10 6 0 -1.528074 -1.119456 -0.178148 11 8 0 -2.257859 0.038657 0.164342 12 8 0 -1.956242 -2.174979 0.260899 13 8 0 -1.936498 2.248364 0.049586 14 1 0 3.374951 -1.144135 -0.305122 15 1 0 2.213613 -1.062605 -1.674729 16 1 0 3.378842 1.111786 -0.103276 17 1 0 2.334239 1.212674 -1.570946 18 1 0 1.134650 2.445826 0.212091 19 1 0 0.405586 1.229298 2.278479 20 1 0 0.469759 -1.295365 2.268267 21 1 0 1.211431 -2.459374 0.181706 22 1 0 0.073996 -1.400576 -1.753373 23 1 0 0.127051 1.278340 -1.840120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525041 0.000000 3 C 2.526762 1.492078 0.000000 4 C 2.910809 2.494982 1.387058 0.000000 5 C 2.507764 2.891599 2.407246 1.418761 0.000000 6 C 1.493791 2.529873 2.733228 2.410391 1.387706 7 C 2.748338 3.165439 2.976218 3.088950 2.754040 8 C 3.073521 2.771558 2.241568 2.773285 3.110712 9 C 4.331733 3.934658 2.895948 2.988132 3.518002 10 C 3.938352 4.374298 3.804691 3.423621 2.954270 11 O 4.755056 4.764208 3.812179 3.453628 3.503209 12 O 4.638064 5.320960 4.817809 4.204006 3.423619 13 O 5.283060 4.611397 3.379195 3.509897 4.348546 14 H 1.125412 2.172439 3.302620 3.554560 3.041575 15 H 1.123811 2.172968 3.259748 3.816988 3.386609 16 H 2.171238 1.125311 2.120359 2.966329 3.437730 17 H 2.179309 1.120631 2.144290 3.386171 3.848917 18 H 3.515784 2.219327 1.102422 2.158717 3.407959 19 H 4.009519 3.478052 2.172848 1.102187 2.190947 20 H 3.491101 3.987164 3.408073 2.189933 1.102323 21 H 2.216190 3.524124 3.825339 3.409440 2.158283 22 H 2.647285 3.409210 3.664230 3.905102 3.365753 23 H 3.259408 2.662067 2.456804 3.420539 3.920843 6 7 8 9 10 6 C 0.000000 7 C 2.232609 0.000000 8 C 2.957690 1.391367 0.000000 9 C 3.856698 2.323309 1.496180 0.000000 10 C 2.924718 1.496112 2.324980 2.273850 0.000000 11 O 3.874119 2.366139 2.368308 1.411470 1.411068 12 O 3.401756 2.511382 3.530852 3.399809 1.220745 13 O 4.893341 3.530487 2.510796 1.220775 3.400130 14 H 2.122136 3.814827 4.188016 5.400671 4.904731 15 H 2.163415 2.670228 3.135775 4.553776 4.030286 16 H 3.229898 4.253548 3.849920 4.895458 5.390907 17 H 3.329467 3.356144 2.764356 4.058457 4.721883 18 H 3.822954 3.706221 2.624997 2.988003 4.466948 19 H 3.409563 3.898477 3.455795 3.199673 3.910333 20 H 2.171305 3.428220 3.938832 4.052146 3.163420 21 H 1.102372 2.622718 3.697115 4.547518 3.070792 22 H 2.403867 1.091694 2.220889 3.347153 2.264286 23 H 3.608638 2.217566 1.094586 2.266682 3.354254 11 12 13 14 15 11 O 0.000000 12 O 2.236176 0.000000 13 O 2.235899 4.428431 0.000000 14 H 5.774767 5.459362 6.312397 0.000000 15 H 4.958732 4.729875 5.582042 1.797547 0.000000 16 H 5.744182 6.276828 5.437649 2.264936 2.924928 17 H 5.047465 5.765420 4.683799 2.870530 2.280837 18 H 4.160031 5.559482 3.081778 4.263129 4.127146 19 H 3.602935 4.608467 3.389958 4.596227 4.914227 20 H 3.694051 3.269362 4.823965 3.883985 4.317687 21 H 4.275094 3.181399 5.664777 2.578308 2.530154 22 H 3.344633 2.962913 4.539550 3.613792 2.167572 23 H 3.352981 4.547505 2.961448 4.332835 3.140242 16 17 18 19 20 16 H 0.000000 17 H 1.804281 0.000000 18 H 2.629737 2.477680 0.000000 19 H 3.811406 4.305584 2.506279 0.000000 20 H 4.458852 4.950364 4.320469 2.525500 0.000000 21 H 4.187132 4.220950 4.905895 4.318813 2.501745 22 H 4.467303 3.459921 4.447791 4.825145 4.042436 23 H 3.690327 2.224510 2.567071 4.128298 4.860067 21 22 23 21 H 0.000000 22 H 2.481802 0.000000 23 H 4.385677 2.680846 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.399324 0.694165 -0.615960 2 6 0 -2.406692 -0.824860 -0.480840 3 6 0 -1.309148 -1.356911 0.378588 4 6 0 -0.873973 -0.632382 1.478410 5 6 0 -0.923979 0.783843 1.409922 6 6 0 -1.377863 1.371821 0.237745 7 6 0 0.314849 0.688951 -1.047930 8 6 0 0.307191 -0.702277 -1.029791 9 6 0 1.508788 -1.138405 -0.252289 10 6 0 1.496764 1.135407 -0.246614 11 8 0 2.244476 0.001709 0.136490 12 8 0 1.916679 2.213722 0.142137 13 8 0 1.949133 -2.214534 0.119644 14 1 0 -3.407289 1.096561 -0.318243 15 1 0 -2.260117 0.970351 -1.696373 16 1 0 -3.381167 -1.148564 -0.020471 17 1 0 -2.351550 -1.299685 -1.494405 18 1 0 -1.117384 -2.441236 0.325649 19 1 0 -0.380760 -1.128982 2.329846 20 1 0 -0.476149 1.392002 2.212857 21 1 0 -1.254936 2.456933 0.087265 22 1 0 -0.125819 1.329973 -1.813892 23 1 0 -0.146804 -1.350644 -1.785852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2490405 0.8363243 0.6409636 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.3815915021 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.011580 0.007313 -0.003560 Ang= 1.62 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) = -0.516965163198E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003484624 0.000935787 0.001061755 2 6 -0.005832218 -0.001128522 0.000933623 3 6 0.006192922 -0.002945428 0.015924006 4 6 0.004288523 -0.002165712 -0.009478450 5 6 0.003197970 0.001969348 -0.010622534 6 6 0.007363740 0.004164023 0.014604623 7 6 -0.011335851 0.004041395 -0.003897081 8 6 -0.013312586 -0.003665643 -0.007022861 9 6 0.003337067 0.001498235 0.002501024 10 6 0.001519711 -0.001268590 0.000635117 11 8 0.006688763 0.000033613 -0.000104185 12 8 -0.000184452 0.001539787 -0.002962376 13 8 -0.000194329 -0.001698997 -0.002880369 14 1 0.000040191 0.000121382 0.000668938 15 1 -0.000466052 -0.000839298 0.001154347 16 1 -0.000034310 0.000367392 0.000100140 17 1 0.001054562 -0.000035123 -0.001251393 18 1 0.000034803 -0.000899097 -0.001254750 19 1 -0.000893116 -0.001650448 -0.002114787 20 1 -0.000598006 0.001484650 -0.001895297 21 1 0.000039316 0.000733479 -0.000963434 22 1 0.001075227 -0.001972057 0.002173113 23 1 0.001502749 0.001379823 0.004690831 ------------------------------------------------------------------- Cartesian Forces: Max 0.015924006 RMS 0.004546418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012206522 RMS 0.001896012 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 --- -0.09705 -0.00136 0.00706 0.00976 0.01219 Eigenvalues --- 0.01530 0.01715 0.01927 0.02014 0.02060 Eigenvalues --- 0.02397 0.02875 0.03187 0.03366 0.03431 Eigenvalues --- 0.03604 0.03714 0.04413 0.04768 0.04827 Eigenvalues --- 0.05518 0.05908 0.06105 0.06893 0.07137 Eigenvalues --- 0.07368 0.07939 0.08097 0.09160 0.09295 Eigenvalues --- 0.09636 0.10886 0.11476 0.14188 0.15743 Eigenvalues --- 0.15840 0.17248 0.21039 0.23379 0.24187 Eigenvalues --- 0.24322 0.24991 0.26963 0.30197 0.30606 Eigenvalues --- 0.30988 0.32293 0.32657 0.32743 0.32827 Eigenvalues --- 0.33328 0.33373 0.33726 0.34453 0.34795 Eigenvalues --- 0.35080 0.37655 0.41109 0.44667 0.56288 Eigenvalues --- 0.59949 0.99590 1.038961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 R17 D75 R8 1 0.53482 0.52925 -0.15566 0.14061 -0.13803 R13 D81 D73 D90 D82 1 -0.13738 -0.13153 -0.13087 0.12872 -0.12311 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04871 -0.01832 0.01364 -0.09705 2 R2 -0.02594 -0.02761 0.00054 -0.00136 3 R3 0.04150 -0.00124 0.00192 0.00706 4 R4 0.04155 -0.00012 -0.00002 0.00976 5 R5 -0.02537 -0.02853 0.00017 0.01219 6 R6 0.04137 -0.00118 -0.00182 0.01530 7 R7 0.03841 -0.00054 -0.00031 0.01715 8 R8 0.01409 -0.13803 -0.00010 0.01927 9 R9 -0.16977 0.52925 -0.00018 0.02014 10 R10 0.02614 -0.00649 -0.00024 0.02060 11 R11 0.00717 0.08550 -0.00008 0.02397 12 R12 0.02261 -0.00218 -0.00021 0.02875 13 R13 0.01349 -0.13738 0.00053 0.03187 14 R14 0.02280 -0.00237 -0.00158 0.03366 15 R15 -0.18121 0.53482 -0.00059 0.03431 16 R16 0.02608 -0.00640 -0.00036 0.03604 17 R17 0.02123 -0.15566 0.00001 0.03714 18 R18 0.02711 -0.01676 0.00032 0.04413 19 R19 0.02062 -0.01072 -0.00144 0.04768 20 R20 0.02783 -0.01568 -0.00068 0.04827 21 R21 0.02441 -0.00774 -0.00048 0.05518 22 R22 0.01902 -0.02419 0.00015 0.05908 23 R23 0.02942 -0.01516 0.00007 0.06105 24 R24 0.01809 -0.02413 0.00051 0.06893 25 R25 0.02938 -0.01513 -0.00029 0.07137 26 R26 -0.23157 0.06417 -0.00059 0.07368 27 R27 -0.15426 0.04407 -0.00009 0.07939 28 A1 0.01055 0.01052 0.00094 0.08097 29 A2 -0.00152 -0.00821 -0.00040 0.09160 30 A3 -0.02195 0.00360 0.00154 0.09295 31 A4 0.00882 -0.02107 -0.00001 0.09636 32 A5 -0.00361 0.01283 -0.00051 0.10886 33 A6 0.00835 0.00092 0.00073 0.11476 34 A7 0.00682 0.01782 -0.00045 0.14188 35 A8 -0.00207 -0.00930 -0.00018 0.15743 36 A9 -0.01502 -0.00210 0.00024 0.15840 37 A10 0.00918 -0.02336 -0.00050 0.17248 38 A11 -0.01538 0.01370 0.00282 0.21039 39 A12 0.01808 0.00172 0.00016 0.23379 40 A13 -0.00751 0.02670 0.00131 0.24187 41 A14 0.01073 -0.05970 -0.00105 0.24322 42 A15 0.00222 -0.00498 0.00009 0.24991 43 A16 -0.01340 -0.02676 -0.00042 0.26963 44 A17 0.00422 0.01852 -0.00017 0.30197 45 A18 0.00600 -0.02609 0.00166 0.30606 46 A19 -0.00871 0.01609 -0.00044 0.30988 47 A20 0.00955 0.01348 0.00153 0.32293 48 A21 0.01227 -0.02935 0.00338 0.32657 49 A22 -0.00718 0.01613 0.00004 0.32743 50 A23 0.01214 -0.02950 0.00165 0.32827 51 A24 0.00816 0.01411 0.00199 0.33328 52 A25 0.00400 0.02120 0.00012 0.33373 53 A26 0.00151 -0.05890 0.00005 0.33726 54 A27 -0.00486 -0.00229 0.00342 0.34453 55 A28 -0.02206 -0.02216 0.00005 0.34795 56 A29 0.00417 0.01737 0.00252 0.35080 57 A30 0.01150 -0.02649 -0.00779 0.37655 58 A31 0.00384 -0.01473 0.00393 0.41109 59 A32 0.07264 -0.03765 -0.00006 0.44667 60 A33 -0.02744 -0.07067 0.00351 0.56288 61 A34 -0.01127 0.01672 -0.01703 0.59949 62 A35 -0.02215 0.02799 -0.00007 0.99590 63 A36 0.01552 0.01157 -0.00327 1.03896 64 A37 0.01077 -0.01785 0.000001000.00000 65 A38 0.04819 -0.02584 0.000001000.00000 66 A39 0.00567 -0.08360 0.000001000.00000 67 A40 -0.01140 0.01478 0.000001000.00000 68 A41 -0.02939 0.03782 0.000001000.00000 69 A42 0.01253 0.01013 0.000001000.00000 70 A43 0.01582 -0.00267 0.000001000.00000 71 A44 0.06066 0.00141 0.000001000.00000 72 A45 -0.07671 0.00108 0.000001000.00000 73 A46 0.01316 -0.00312 0.000001000.00000 74 A47 0.06218 0.00154 0.000001000.00000 75 A48 -0.07541 0.00143 0.000001000.00000 76 A49 -0.03329 -0.02627 0.000001000.00000 77 A50 0.00021 0.05881 0.000001000.00000 78 A51 -0.02633 0.06661 0.000001000.00000 79 A52 0.00238 0.05707 0.000001000.00000 80 A53 0.03814 0.05101 0.000001000.00000 81 D1 -0.07041 0.02177 0.000001000.00000 82 D2 -0.05575 -0.00290 0.000001000.00000 83 D3 -0.04372 -0.00745 0.000001000.00000 84 D4 -0.08750 0.04758 0.000001000.00000 85 D5 -0.07285 0.02291 0.000001000.00000 86 D6 -0.06081 0.01836 0.000001000.00000 87 D7 -0.08449 0.04905 0.000001000.00000 88 D8 -0.06983 0.02438 0.000001000.00000 89 D9 -0.05780 0.01983 0.000001000.00000 90 D10 0.05352 0.08940 0.000001000.00000 91 D11 0.02912 0.03023 0.000001000.00000 92 D12 0.04215 -0.03018 0.000001000.00000 93 D13 0.06448 0.07083 0.000001000.00000 94 D14 0.04007 0.01167 0.000001000.00000 95 D15 0.05310 -0.04875 0.000001000.00000 96 D16 0.07753 0.06673 0.000001000.00000 97 D17 0.05313 0.00757 0.000001000.00000 98 D18 0.06615 -0.05285 0.000001000.00000 99 D19 -0.08353 0.04953 0.000001000.00000 100 D20 -0.08844 0.07476 0.000001000.00000 101 D21 -0.07513 0.05685 0.000001000.00000 102 D22 0.04985 -0.12234 0.000001000.00000 103 D23 0.06033 -0.05978 0.000001000.00000 104 D24 0.04756 0.00191 0.000001000.00000 105 D25 0.04177 -0.10547 0.000001000.00000 106 D26 0.05226 -0.04291 0.000001000.00000 107 D27 0.03948 0.01878 0.000001000.00000 108 D28 0.02340 -0.10190 0.000001000.00000 109 D29 0.03388 -0.03934 0.000001000.00000 110 D30 0.02111 0.02235 0.000001000.00000 111 D31 -0.04417 -0.00765 0.000001000.00000 112 D32 -0.03159 -0.03847 0.000001000.00000 113 D33 -0.04435 -0.01890 0.000001000.00000 114 D34 0.00187 0.11093 0.000001000.00000 115 D35 -0.10741 0.11141 0.000001000.00000 116 D36 0.00484 0.03021 0.000001000.00000 117 D37 -0.10445 0.03070 0.000001000.00000 118 D38 0.00474 -0.01235 0.000001000.00000 119 D39 -0.10455 -0.01186 0.000001000.00000 120 D40 0.01803 0.00304 0.000001000.00000 121 D41 0.02864 0.00310 0.000001000.00000 122 D42 0.04521 -0.00283 0.000001000.00000 123 D43 0.02573 -0.00952 0.000001000.00000 124 D44 0.03635 -0.00946 0.000001000.00000 125 D45 0.05291 -0.01539 0.000001000.00000 126 D46 0.02311 -0.01673 0.000001000.00000 127 D47 0.03373 -0.01667 0.000001000.00000 128 D48 0.05030 -0.02259 0.000001000.00000 129 D49 -0.01675 0.00561 0.000001000.00000 130 D50 -0.11411 -0.00122 0.000001000.00000 131 D51 0.09123 0.00858 0.000001000.00000 132 D52 -0.00613 0.00175 0.000001000.00000 133 D53 -0.01307 -0.10886 0.000001000.00000 134 D54 -0.00197 -0.02956 0.000001000.00000 135 D55 -0.00304 0.01094 0.000001000.00000 136 D56 0.08552 -0.10591 0.000001000.00000 137 D57 0.09663 -0.02660 0.000001000.00000 138 D58 0.09555 0.01389 0.000001000.00000 139 D59 0.05078 -0.02087 0.000001000.00000 140 D60 0.03169 -0.01856 0.000001000.00000 141 D61 0.01906 -0.01607 0.000001000.00000 142 D62 0.05228 -0.01159 0.000001000.00000 143 D63 0.03319 -0.00928 0.000001000.00000 144 D64 0.02056 -0.00679 0.000001000.00000 145 D65 0.05398 -0.00438 0.000001000.00000 146 D66 0.03488 -0.00207 0.000001000.00000 147 D67 0.02226 0.00041 0.000001000.00000 148 D68 -0.04669 0.01770 0.000001000.00000 149 D69 -0.10070 0.04801 0.000001000.00000 150 D70 -0.04415 -0.08915 0.000001000.00000 151 D71 0.03225 -0.02402 0.000001000.00000 152 D72 -0.02177 0.00628 0.000001000.00000 153 D73 0.03479 -0.13087 0.000001000.00000 154 D74 -0.00499 0.11030 0.000001000.00000 155 D75 -0.05901 0.14061 0.000001000.00000 156 D76 -0.00245 0.00345 0.000001000.00000 157 D77 0.18040 -0.02683 0.000001000.00000 158 D78 0.18625 -0.01841 0.000001000.00000 159 D79 0.14976 -0.00066 0.000001000.00000 160 D80 0.15562 0.00776 0.000001000.00000 161 D81 0.19569 -0.13153 0.000001000.00000 162 D82 0.20154 -0.12311 0.000001000.00000 163 D83 -0.07325 0.03425 0.000001000.00000 164 D84 -0.09236 -0.03291 0.000001000.00000 165 D85 -0.14221 0.12060 0.000001000.00000 166 D86 -0.13951 0.01549 0.000001000.00000 167 D87 -0.15126 0.00749 0.000001000.00000 168 D88 -0.11199 -0.00978 0.000001000.00000 169 D89 -0.12374 -0.01778 0.000001000.00000 170 D90 -0.17863 0.12872 0.000001000.00000 171 D91 -0.19038 0.12072 0.000001000.00000 172 D92 -0.03126 0.00196 0.000001000.00000 173 D93 -0.04237 0.07899 0.000001000.00000 174 D94 0.02953 -0.07867 0.000001000.00000 175 D95 0.20298 0.00733 0.000001000.00000 176 D96 0.20997 0.01363 0.000001000.00000 177 D97 -0.21653 -0.00254 0.000001000.00000 178 D98 -0.21936 -0.00917 0.000001000.00000 179 D99 0.10630 0.02611 0.000001000.00000 180 D100 0.08626 -0.07783 0.000001000.00000 RFO step: Lambda0=1.881594422D-03 Lambda=-2.09855193D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06144230 RMS(Int)= 0.00323734 Iteration 2 RMS(Cart)= 0.00355300 RMS(Int)= 0.00107014 Iteration 3 RMS(Cart)= 0.00000872 RMS(Int)= 0.00107011 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88191 -0.00243 0.00000 0.01003 0.00985 2.89176 R2 2.82286 -0.00535 0.00000 -0.00738 -0.00728 2.81557 R3 2.12672 0.00017 0.00000 0.00451 0.00451 2.13123 R4 2.12369 0.00011 0.00000 0.00541 0.00598 2.12967 R5 2.81962 -0.00435 0.00000 -0.00314 -0.00398 2.81564 R6 2.12653 0.00012 0.00000 0.00397 0.00397 2.13050 R7 2.11769 0.00117 0.00000 0.00319 0.00384 2.12153 R8 2.62116 -0.01169 0.00000 -0.01236 -0.01187 2.60929 R9 4.23595 0.00454 0.00000 -0.01649 -0.01675 4.21920 R10 2.08328 -0.00078 0.00000 0.00089 0.00089 2.08417 R11 2.68107 -0.00593 0.00000 -0.00272 -0.00157 2.67950 R12 2.08283 -0.00202 0.00000 -0.00435 -0.00435 2.07848 R13 2.62238 -0.01221 0.00000 -0.01668 -0.01608 2.60631 R14 2.08309 -0.00196 0.00000 -0.00355 -0.00355 2.07953 R15 4.21902 0.00530 0.00000 -0.02336 -0.02435 4.19467 R16 2.08318 -0.00064 0.00000 0.00158 0.00158 2.08476 R17 2.62930 -0.00152 0.00000 0.02096 0.01997 2.64927 R18 2.82724 -0.00474 0.00000 -0.00478 -0.00484 2.82240 R19 2.06300 0.00018 0.00000 0.00104 0.00080 2.06380 R20 2.82737 -0.00512 0.00000 -0.00922 -0.00915 2.81822 R21 2.06847 -0.00156 0.00000 -0.00210 -0.00255 2.06592 R22 2.66729 -0.00266 0.00000 0.00388 0.00392 2.67121 R23 2.30693 -0.00224 0.00000 0.00176 0.00176 2.30869 R24 2.66653 -0.00263 0.00000 0.00392 0.00386 2.67039 R25 2.30687 -0.00233 0.00000 0.00147 0.00147 2.30835 R26 4.09612 0.00088 0.00000 -0.04272 -0.04244 4.05368 R27 4.20371 0.00098 0.00000 0.12090 0.12144 4.32515 A1 1.98726 -0.00047 0.00000 -0.00222 -0.00419 1.98307 A2 1.90538 -0.00043 0.00000 -0.00239 -0.00210 1.90328 A3 1.90770 0.00102 0.00000 0.00624 0.00756 1.91526 A4 1.87450 -0.00010 0.00000 -0.00041 0.00061 1.87511 A5 1.93183 -0.00029 0.00000 -0.00200 -0.00259 1.92924 A6 1.85188 0.00028 0.00000 0.00079 0.00085 1.85273 A7 1.98521 -0.00050 0.00000 -0.00628 -0.00874 1.97648 A8 1.90387 -0.00040 0.00000 -0.00855 -0.00884 1.89503 A9 1.91949 0.00073 0.00000 0.01584 0.01846 1.93794 A10 1.87420 -0.00018 0.00000 -0.00996 -0.00844 1.86575 A11 1.91100 0.00042 0.00000 -0.00136 -0.00278 1.90821 A12 1.86580 -0.00008 0.00000 0.01070 0.01055 1.87635 A13 2.09582 -0.00064 0.00000 -0.01954 -0.01955 2.07627 A14 1.63521 0.00032 0.00000 0.01380 0.01119 1.64640 A15 2.03871 -0.00041 0.00000 0.00731 0.00728 2.04599 A16 1.69049 -0.00061 0.00000 0.00929 0.01041 1.70090 A17 2.09125 0.00152 0.00000 0.00933 0.00959 2.10085 A18 1.70283 -0.00107 0.00000 -0.01560 -0.01465 1.68818 A19 2.06245 0.00154 0.00000 0.00053 -0.00034 2.06211 A20 2.11481 -0.00028 0.00000 0.00101 0.00140 2.11620 A21 2.09765 -0.00128 0.00000 -0.00404 -0.00375 2.09390 A22 2.06605 0.00208 0.00000 0.00600 0.00524 2.07129 A23 2.09583 -0.00139 0.00000 -0.00343 -0.00308 2.09275 A24 2.11109 -0.00066 0.00000 -0.00457 -0.00429 2.10680 A25 2.11085 -0.00053 0.00000 0.00526 0.00492 2.11577 A26 1.62140 0.00051 0.00000 -0.00267 -0.00515 1.61625 A27 2.03173 -0.00032 0.00000 -0.00669 -0.00635 2.02538 A28 1.67986 -0.00072 0.00000 -0.01081 -0.00947 1.67039 A29 2.08967 0.00120 0.00000 0.00391 0.00413 2.09380 A30 1.70916 -0.00088 0.00000 0.00645 0.00681 1.71597 A31 1.86936 -0.00150 0.00000 -0.01243 -0.01434 1.85502 A32 1.77139 0.00057 0.00000 0.05621 0.05786 1.82924 A33 1.48911 -0.00036 0.00000 -0.02178 -0.02190 1.46721 A34 1.87103 0.00040 0.00000 0.00110 0.00122 1.87225 A35 2.20688 0.00134 0.00000 0.00829 0.00770 2.21457 A36 2.11701 -0.00120 0.00000 -0.01744 -0.01678 2.10023 A37 1.87987 -0.00107 0.00000 0.00571 0.00452 1.88439 A38 1.73906 -0.00012 0.00000 -0.02504 -0.02386 1.71520 A39 1.53271 -0.00073 0.00000 0.02494 0.02456 1.55726 A40 1.86902 0.00068 0.00000 0.00491 0.00509 1.87410 A41 2.19637 0.00121 0.00000 -0.00503 -0.00594 2.19042 A42 2.11692 -0.00102 0.00000 -0.00469 -0.00371 2.11321 A43 1.90316 -0.00138 0.00000 -0.01152 -0.01173 1.89143 A44 2.35318 0.00020 0.00000 0.00238 0.00198 2.35516 A45 2.02652 0.00120 0.00000 0.01029 0.00989 2.03641 A46 1.90104 -0.00137 0.00000 -0.01130 -0.01137 1.88967 A47 2.35449 0.00025 0.00000 0.00249 0.00253 2.35702 A48 2.02746 0.00112 0.00000 0.00881 0.00884 2.03630 A49 1.87339 0.00172 0.00000 0.01708 0.01702 1.89041 A50 1.78735 0.00134 0.00000 0.02464 0.02112 1.80848 A51 1.74871 0.00000 0.00000 -0.06324 -0.06636 1.68235 A52 1.83589 -0.00061 0.00000 -0.05131 -0.05586 1.78003 A53 1.88285 0.00054 0.00000 0.02932 0.02368 1.90653 D1 -0.09551 0.00027 0.00000 -0.12424 -0.12436 -0.21987 D2 1.99608 -0.00056 0.00000 -0.14703 -0.14663 1.84945 D3 -2.24604 -0.00048 0.00000 -0.13002 -0.12843 -2.37447 D4 -2.18989 0.00102 0.00000 -0.12057 -0.12092 -2.31080 D5 -0.09830 0.00018 0.00000 -0.14336 -0.14319 -0.24149 D6 1.94277 0.00027 0.00000 -0.12635 -0.12499 1.81778 D7 2.07475 0.00035 0.00000 -0.12365 -0.12496 1.94979 D8 -2.11685 -0.00049 0.00000 -0.14643 -0.14723 -2.26408 D9 -0.07578 -0.00041 0.00000 -0.12942 -0.12903 -0.20481 D10 -0.45869 0.00176 0.00000 0.08930 0.08995 -0.36874 D11 1.27020 0.00115 0.00000 0.07573 0.07633 1.34653 D12 3.02132 0.00037 0.00000 0.08067 0.08046 3.10178 D13 1.65302 0.00085 0.00000 0.08460 0.08510 1.73812 D14 -2.90128 0.00024 0.00000 0.07103 0.07147 -2.82980 D15 -1.15016 -0.00053 0.00000 0.07597 0.07561 -1.07455 D16 -2.61591 0.00098 0.00000 0.08425 0.08509 -2.53082 D17 -0.88702 0.00037 0.00000 0.07069 0.07146 -0.81556 D18 0.86409 -0.00041 0.00000 0.07563 0.07560 0.93969 D19 -1.68364 0.00067 0.00000 -0.10055 -0.09927 -1.78291 D20 0.51873 0.00060 0.00000 -0.10030 -0.10102 0.41771 D21 2.54706 0.00050 0.00000 -0.10135 -0.10113 2.44593 D22 0.60076 -0.00216 0.00000 0.09678 0.09601 0.69677 D23 -1.14660 -0.00153 0.00000 0.08095 0.08077 -1.06583 D24 -2.89880 -0.00042 0.00000 0.09020 0.09027 -2.80853 D25 -1.50755 -0.00122 0.00000 0.11844 0.11814 -1.38941 D26 3.02827 -0.00059 0.00000 0.10262 0.10290 3.13117 D27 1.27608 0.00052 0.00000 0.11186 0.11240 1.38848 D28 2.75592 -0.00124 0.00000 0.11194 0.11171 2.86763 D29 1.00855 -0.00061 0.00000 0.09611 0.09648 1.10503 D30 -0.74365 0.00050 0.00000 0.10536 0.10598 -0.63767 D31 1.51233 0.00001 0.00000 -0.10188 -0.10157 1.41076 D32 -0.68109 -0.00016 0.00000 -0.10398 -0.10138 -0.78247 D33 -2.70615 -0.00012 0.00000 -0.09735 -0.09571 -2.80186 D34 -0.56000 0.00132 0.00000 -0.01980 -0.01883 -0.57883 D35 2.71930 0.00153 0.00000 0.00117 0.00219 2.72149 D36 1.15590 0.00120 0.00000 -0.00203 -0.00377 1.15213 D37 -1.84798 0.00141 0.00000 0.01895 0.01724 -1.83073 D38 2.95032 -0.00006 0.00000 -0.01236 -0.01217 2.93815 D39 -0.05355 0.00015 0.00000 0.00861 0.00884 -0.04471 D40 1.16004 0.00066 0.00000 0.06445 0.06470 1.22474 D41 3.10672 0.00102 0.00000 0.06131 0.06186 -3.11460 D42 -1.05796 -0.00015 0.00000 0.05945 0.06067 -0.99729 D43 -0.95019 0.00134 0.00000 0.08051 0.08093 -0.86926 D44 0.99649 0.00171 0.00000 0.07737 0.07809 1.07458 D45 3.11499 0.00053 0.00000 0.07551 0.07690 -3.09130 D46 -3.06928 0.00015 0.00000 0.07221 0.07198 -2.99730 D47 -1.12260 0.00051 0.00000 0.06907 0.06914 -1.05346 D48 0.99590 -0.00066 0.00000 0.06721 0.06795 1.06385 D49 -0.02371 0.00010 0.00000 -0.02366 -0.02405 -0.04775 D50 -3.01365 -0.00004 0.00000 -0.00853 -0.00873 -3.02238 D51 2.98157 -0.00003 0.00000 -0.04402 -0.04436 2.93721 D52 -0.00837 -0.00016 0.00000 -0.02888 -0.02905 -0.03742 D53 0.54447 -0.00132 0.00000 -0.00945 -0.01049 0.53398 D54 -1.15163 -0.00138 0.00000 -0.00060 0.00059 -1.15105 D55 -2.94661 -0.00019 0.00000 -0.00254 -0.00262 -2.94922 D56 -2.75016 -0.00124 0.00000 -0.02461 -0.02581 -2.77597 D57 1.83693 -0.00130 0.00000 -0.01576 -0.01474 1.82219 D58 0.04195 -0.00012 0.00000 -0.01770 -0.01794 0.02402 D59 -1.06222 -0.00066 0.00000 0.06914 0.06918 -0.99304 D60 -3.02102 -0.00082 0.00000 0.04887 0.04876 -2.97227 D61 1.15011 0.00045 0.00000 0.06926 0.06903 1.21915 D62 1.05949 -0.00120 0.00000 0.07268 0.07223 1.13172 D63 -0.89932 -0.00137 0.00000 0.05241 0.05181 -0.84751 D64 -3.01136 -0.00009 0.00000 0.07280 0.07209 -2.93928 D65 -3.10730 -0.00031 0.00000 0.07561 0.07573 -3.03157 D66 1.21708 -0.00048 0.00000 0.05533 0.05531 1.27239 D67 -0.89497 0.00079 0.00000 0.07573 0.07559 -0.81938 D68 -0.06302 0.00003 0.00000 -0.08684 -0.08701 -0.15003 D69 -1.91977 0.00032 0.00000 -0.06302 -0.06409 -1.98386 D70 1.69012 -0.00123 0.00000 -0.05179 -0.05383 1.63629 D71 1.82667 0.00021 0.00000 -0.02815 -0.02725 1.79942 D72 -0.03007 0.00050 0.00000 -0.00433 -0.00433 -0.03441 D73 -2.70337 -0.00105 0.00000 0.00690 0.00592 -2.69745 D74 -1.75526 0.00113 0.00000 -0.05200 -0.05022 -1.80548 D75 2.67118 0.00142 0.00000 -0.02819 -0.02729 2.64388 D76 -0.00212 -0.00013 0.00000 -0.01695 -0.01704 -0.01916 D77 2.04893 -0.00194 0.00000 0.01099 0.01049 2.05942 D78 -1.06975 -0.00157 0.00000 0.01067 0.01038 -1.05936 D79 0.09139 -0.00067 0.00000 0.00086 0.00100 0.09239 D80 -3.02729 -0.00030 0.00000 0.00055 0.00090 -3.02639 D81 -2.63730 -0.00227 0.00000 0.01571 0.01511 -2.62219 D82 0.52721 -0.00191 0.00000 0.01540 0.01500 0.54221 D83 -0.74716 0.00154 0.00000 -0.07547 -0.07291 -0.82007 D84 1.13508 -0.00040 0.00000 -0.10610 -0.10632 1.02876 D85 -2.50320 0.00112 0.00000 -0.12761 -0.12683 -2.63003 D86 -1.99554 0.00074 0.00000 0.00821 0.00878 -1.98676 D87 1.11652 0.00118 0.00000 0.06008 0.06056 1.17707 D88 -0.04035 -0.00026 0.00000 0.00592 0.00570 -0.03465 D89 3.07170 0.00017 0.00000 0.05779 0.05748 3.12919 D90 2.65877 0.00190 0.00000 -0.00497 -0.00488 2.65389 D91 -0.51236 0.00234 0.00000 0.04690 0.04690 -0.46546 D92 0.61164 -0.00063 0.00000 -0.08897 -0.09047 0.52117 D93 -1.31457 0.00099 0.00000 -0.11385 -0.11331 -1.42789 D94 2.35627 -0.00129 0.00000 -0.10341 -0.10374 2.25253 D95 0.09710 -0.00005 0.00000 -0.00422 -0.00395 0.09315 D96 -3.02116 -0.00039 0.00000 -0.04512 -0.04490 -3.06606 D97 -0.11558 0.00038 0.00000 0.00160 0.00134 -0.11424 D98 3.00793 0.00008 0.00000 0.00181 0.00139 3.00932 D99 0.50444 0.00011 0.00000 0.15594 0.15565 0.66009 D100 -0.24087 -0.00096 0.00000 0.17114 0.16926 -0.07161 Item Value Threshold Converged? Maximum Force 0.012207 0.000450 NO RMS Force 0.001896 0.000300 NO Maximum Displacement 0.278693 0.001800 NO RMS Displacement 0.061751 0.001200 NO Predicted change in Energy=-7.365320D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.348090 -0.712198 -0.653520 2 6 0 2.405443 0.808915 -0.496651 3 6 0 1.288267 1.358151 0.322051 4 6 0 0.879764 0.666734 1.445267 5 6 0 0.957892 -0.748892 1.424615 6 6 0 1.381862 -1.371534 0.269298 7 6 0 -0.363014 -0.764948 -0.961405 8 6 0 -0.307085 0.632319 -1.061059 9 6 0 -1.487916 1.178493 -0.332074 10 6 0 -1.554685 -1.102651 -0.126798 11 8 0 -2.253926 0.093378 0.151514 12 8 0 -2.011358 -2.129076 0.352809 13 8 0 -1.915025 2.298899 -0.097892 14 1 0 3.368029 -1.143086 -0.439069 15 1 0 2.115121 -0.975862 -1.724162 16 1 0 3.363428 1.079553 0.032569 17 1 0 2.417406 1.317100 -1.497640 18 1 0 1.068795 2.434071 0.219076 19 1 0 0.367827 1.176749 2.274452 20 1 0 0.536961 -1.333803 2.256280 21 1 0 1.279636 -2.464859 0.163200 22 1 0 0.032955 -1.489479 -1.676236 23 1 0 0.163158 1.192543 -1.873576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530256 0.000000 3 C 2.522163 1.489971 0.000000 4 C 2.909010 2.473653 1.380778 0.000000 5 C 2.500528 2.865908 2.400921 1.417930 0.000000 6 C 1.489938 2.527599 2.731798 2.406146 1.379199 7 C 2.729040 3.218290 2.980190 3.063704 2.727295 8 C 3.003959 2.776247 2.232705 2.773349 3.112312 9 C 4.288704 3.914322 2.857858 3.004455 3.575297 10 C 3.957467 4.412878 3.786738 3.395387 2.974067 11 O 4.740843 4.758344 3.765086 3.438394 3.556119 12 O 4.693083 5.372291 4.800961 4.167566 3.445305 13 O 5.248769 4.587537 3.364883 3.585547 4.456535 14 H 1.127799 2.177199 3.340793 3.607995 3.072046 15 H 1.126973 2.185520 3.212209 3.777500 3.362363 16 H 2.170714 1.127410 2.113695 2.886991 3.326800 17 H 2.198953 1.122663 2.141941 3.383492 3.864980 18 H 3.506711 2.222616 1.102894 2.159342 3.405418 19 H 4.007815 3.459219 2.166100 1.099883 2.185977 20 H 3.483320 3.957411 3.398871 2.185728 1.100442 21 H 2.209174 3.524265 3.826318 3.407414 2.153887 22 H 2.647634 3.507526 3.698372 3.887174 3.319526 23 H 3.144917 2.659122 2.472665 3.435799 3.908815 6 7 8 9 10 6 C 0.000000 7 C 2.219722 0.000000 8 C 2.939017 1.401933 0.000000 9 C 3.885861 2.332044 1.491337 0.000000 10 C 2.975315 1.493550 2.332267 2.291335 0.000000 11 O 3.921581 2.356027 2.356052 1.413543 1.413111 12 O 3.477756 2.510985 3.539615 3.418051 1.221524 13 O 4.947360 3.541405 2.508117 1.221709 3.420705 14 H 2.121046 3.786358 4.128608 5.383436 4.932774 15 H 2.160581 2.601429 2.982119 4.422786 4.004388 16 H 3.160770 4.275106 3.855996 4.866034 5.382866 17 H 3.379819 3.514712 2.842952 4.077903 4.848908 18 H 3.818790 3.698288 2.603479 2.901209 4.417089 19 H 3.397448 3.843838 3.446381 3.199650 3.828540 20 H 2.159486 3.389255 3.947504 4.136585 3.179226 21 H 1.103208 2.617772 3.689039 4.602028 3.158019 22 H 2.370351 1.092117 2.235195 3.352297 2.251886 23 H 3.556914 2.222765 1.093235 2.258865 3.357102 11 12 13 14 15 11 O 0.000000 12 O 2.244696 0.000000 13 O 2.245302 4.451895 0.000000 14 H 5.786538 5.526034 6.314612 0.000000 15 H 4.873398 4.761464 5.441589 1.802556 0.000000 16 H 5.704503 6.267868 5.419030 2.272132 2.978104 17 H 5.102798 5.908827 4.657593 2.841966 2.323868 18 H 4.064958 5.507044 3.003651 4.302985 4.061848 19 H 3.543184 4.503523 3.478311 4.663265 4.865767 20 H 3.775704 3.278657 4.975026 3.913595 4.296817 21 H 4.362428 3.313509 5.741726 2.543856 2.545051 22 H 3.328052 2.950478 4.542863 3.573975 2.145115 23 H 3.339379 4.551754 2.948885 4.217128 2.921380 16 17 18 19 20 16 H 0.000000 17 H 1.814642 0.000000 18 H 2.671112 2.452241 0.000000 19 H 3.742874 4.295247 2.509339 0.000000 20 H 4.331061 4.965408 4.316239 2.516309 0.000000 21 H 4.113649 4.284405 4.903783 4.306982 2.492356 22 H 4.540043 3.687057 4.478774 4.777954 3.967738 23 H 3.726645 2.288771 2.596298 4.153104 4.855705 21 22 23 21 H 0.000000 22 H 2.426748 0.000000 23 H 4.332617 2.692422 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.380182 0.622425 -0.700506 2 6 0 -2.406803 -0.879624 -0.409262 3 6 0 -1.275384 -1.332519 0.447936 4 6 0 -0.875629 -0.536543 1.503003 5 6 0 -0.981774 0.869914 1.357610 6 6 0 -1.423071 1.379440 0.154352 7 6 0 0.327960 0.699910 -1.028566 8 6 0 0.299180 -0.701508 -1.003803 9 6 0 1.493784 -1.158079 -0.236631 10 6 0 1.516424 1.133143 -0.234492 11 8 0 2.240365 -0.019821 0.144277 12 8 0 1.954872 2.206639 0.149554 13 8 0 1.943959 -2.244885 0.093166 14 1 0 -3.407466 1.050890 -0.518751 15 1 0 -2.157214 0.794613 -1.791701 16 1 0 -3.356902 -1.120705 0.147734 17 1 0 -2.413173 -1.474651 -1.361247 18 1 0 -1.035177 -2.408902 0.439249 19 1 0 -0.350051 -0.961112 2.370904 20 1 0 -0.568785 1.534226 2.131626 21 1 0 -1.342917 2.460827 -0.048733 22 1 0 -0.085399 1.350479 -1.802267 23 1 0 -0.163513 -1.340488 -1.760628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2467322 0.8347469 0.6372469 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.2254660354 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.014253 0.002336 -0.000271 Ang= 1.66 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) = -0.508240511401E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001196391 0.004355211 -0.002495889 2 6 -0.003588626 -0.003656466 -0.001593408 3 6 0.007031698 0.001668416 0.009593370 4 6 -0.000041035 -0.004870871 -0.003164023 5 6 -0.001120909 0.005272696 -0.001941299 6 6 0.008763595 -0.001531891 0.007434824 7 6 -0.009867818 0.011979430 -0.006541320 8 6 -0.010618888 -0.013467275 -0.006315481 9 6 -0.000065872 -0.002924448 -0.000413723 10 6 0.001780018 0.003442554 0.001993683 11 8 0.002691476 0.000238073 0.003580765 12 8 0.000107450 0.004915957 -0.003872769 13 8 0.001022293 -0.005464434 -0.000875086 14 1 -0.001098018 0.001189469 -0.000063195 15 1 0.000639275 0.000521766 0.002808224 16 1 -0.000457245 0.000533450 -0.001631952 17 1 0.001596580 -0.002734142 0.000054733 18 1 0.000490126 -0.001029742 -0.000817641 19 1 -0.000985364 -0.000792190 -0.000175007 20 1 -0.000947192 0.000777570 0.000037397 21 1 -0.000208660 0.000699047 -0.000650300 22 1 0.001005177 -0.000660415 0.000984823 23 1 0.002675547 0.001538235 0.004063273 ------------------------------------------------------------------- Cartesian Forces: Max 0.013467275 RMS 0.004163200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012032650 RMS 0.001775735 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 --- -0.09308 0.00028 0.00647 0.00999 0.01183 Eigenvalues --- 0.01510 0.01717 0.01932 0.02025 0.02108 Eigenvalues --- 0.02435 0.02874 0.03163 0.03434 0.03459 Eigenvalues --- 0.03674 0.03745 0.04371 0.04728 0.04940 Eigenvalues --- 0.05537 0.05894 0.06064 0.06852 0.07101 Eigenvalues --- 0.07317 0.07849 0.08172 0.09061 0.09325 Eigenvalues --- 0.09637 0.10699 0.11654 0.14184 0.15686 Eigenvalues --- 0.15804 0.17194 0.20968 0.23364 0.24109 Eigenvalues --- 0.24285 0.24994 0.26926 0.29902 0.30759 Eigenvalues --- 0.31018 0.32131 0.32681 0.32744 0.32952 Eigenvalues --- 0.33334 0.33373 0.33718 0.34436 0.34795 Eigenvalues --- 0.35018 0.37699 0.41139 0.44712 0.56315 Eigenvalues --- 0.59948 0.99590 1.039561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 R17 D75 R8 1 0.53943 0.53446 -0.15283 0.14055 -0.13994 R13 D91 D73 D90 D81 1 -0.13899 0.13153 -0.13020 0.12866 -0.12849 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03140 -0.01520 0.01268 -0.09308 2 R2 -0.01784 -0.02890 -0.00107 0.00028 3 R3 0.03255 -0.00028 0.00176 0.00647 4 R4 0.03202 0.00157 -0.00139 0.00999 5 R5 -0.01621 -0.02748 -0.00013 0.01183 6 R6 0.03220 -0.00040 -0.00045 0.01510 7 R7 0.03159 -0.00083 -0.00018 0.01717 8 R8 0.01804 -0.13994 -0.00046 0.01932 9 R9 -0.21150 0.53446 0.00013 0.02025 10 R10 0.02169 -0.00608 0.00087 0.02108 11 R11 -0.00373 0.08936 -0.00102 0.02435 12 R12 0.01386 -0.00246 0.00032 0.02874 13 R13 0.01401 -0.13899 -0.00050 0.03163 14 R14 0.01438 -0.00253 0.00069 0.03434 15 R15 -0.22150 0.53943 -0.00040 0.03459 16 R16 0.02198 -0.00601 -0.00066 0.03674 17 R17 0.04019 -0.15283 -0.00143 0.03745 18 R18 0.01920 -0.01645 0.00012 0.04371 19 R19 0.01881 -0.01228 0.00102 0.04728 20 R20 0.01716 -0.01521 -0.00007 0.04940 21 R21 0.01843 -0.00625 0.00030 0.05537 22 R22 0.01605 -0.02217 0.00040 0.05894 23 R23 0.02275 -0.01431 0.00038 0.06064 24 R24 0.01576 -0.02252 0.00093 0.06852 25 R25 0.02258 -0.01430 -0.00034 0.07101 26 R26 -0.16233 0.05225 -0.00046 0.07317 27 R27 -0.03321 0.07115 -0.00053 0.07849 28 A1 0.00264 0.00712 0.00162 0.08172 29 A2 -0.00142 -0.00768 0.00096 0.09061 30 A3 -0.01024 0.00538 0.00054 0.09325 31 A4 0.00897 -0.02064 -0.00025 0.09637 32 A5 -0.00761 0.01537 0.00098 0.10699 33 A6 0.00868 -0.00106 -0.00016 0.11654 34 A7 -0.00655 0.02083 -0.00135 0.14184 35 A8 -0.00458 -0.01189 -0.00005 0.15686 36 A9 0.00108 -0.00084 0.00106 0.15804 37 A10 0.00654 -0.02668 -0.00043 0.17194 38 A11 -0.01322 0.01067 -0.00277 0.20968 39 A12 0.01851 0.00604 0.00057 0.23364 40 A13 -0.02379 0.02488 0.00083 0.24109 41 A14 0.02212 -0.05687 0.00097 0.24285 42 A15 0.00558 -0.00449 0.00001 0.24994 43 A16 0.00642 -0.02687 0.00174 0.26926 44 A17 0.00382 0.02098 -0.00266 0.29902 45 A18 0.01078 -0.02983 -0.00080 0.30759 46 A19 -0.00913 0.01550 -0.00004 0.31018 47 A20 0.00668 0.01401 0.00005 0.32131 48 A21 0.01341 -0.02976 -0.00303 0.32681 49 A22 -0.00715 0.01843 -0.00036 0.32744 50 A23 0.01444 -0.03071 -0.00129 0.32952 51 A24 0.00370 0.01280 -0.00187 0.33334 52 A25 -0.00305 0.02147 -0.00030 0.33373 53 A26 0.00963 -0.06253 -0.00072 0.33718 54 A27 -0.00749 -0.00184 -0.00377 0.34436 55 A28 -0.01038 -0.02336 0.00004 0.34795 56 A29 0.00284 0.01679 0.00366 0.35018 57 A30 0.02475 -0.02492 0.00459 0.37699 58 A31 -0.00355 -0.01662 -0.00402 0.41139 59 A32 0.09646 -0.02976 -0.00004 0.44712 60 A33 -0.01065 -0.07538 -0.00679 0.56315 61 A34 -0.01086 0.01889 -0.01216 0.59948 62 A35 -0.02321 0.02755 0.00011 0.99590 63 A36 -0.00089 0.01190 -0.00947 1.03956 64 A37 0.01114 -0.01717 0.000001000.00000 65 A38 0.03801 -0.02945 0.000001000.00000 66 A39 0.03648 -0.08183 0.000001000.00000 67 A40 -0.00674 0.01445 0.000001000.00000 68 A41 -0.03725 0.03998 0.000001000.00000 69 A42 0.00311 0.00977 0.000001000.00000 70 A43 0.00648 -0.00430 0.000001000.00000 71 A44 0.04537 0.00152 0.000001000.00000 72 A45 -0.05217 0.00273 0.000001000.00000 73 A46 0.00567 -0.00624 0.000001000.00000 74 A47 0.04635 0.00243 0.000001000.00000 75 A48 -0.05204 0.00365 0.000001000.00000 76 A49 -0.01354 -0.02344 0.000001000.00000 77 A50 -0.00633 0.06527 0.000001000.00000 78 A51 -0.06428 0.05317 0.000001000.00000 79 A52 -0.04271 0.04398 0.000001000.00000 80 A53 0.01441 0.06291 0.000001000.00000 81 D1 -0.10765 -0.00293 0.000001000.00000 82 D2 -0.10658 -0.03146 0.000001000.00000 83 D3 -0.08617 -0.03187 0.000001000.00000 84 D4 -0.11975 0.02404 0.000001000.00000 85 D5 -0.11868 -0.00448 0.000001000.00000 86 D6 -0.09826 -0.00489 0.000001000.00000 87 D7 -0.12365 0.02666 0.000001000.00000 88 D8 -0.12258 -0.00186 0.000001000.00000 89 D9 -0.10216 -0.00228 0.000001000.00000 90 D10 0.05381 0.10788 0.000001000.00000 91 D11 0.04715 0.04455 0.000001000.00000 92 D12 0.07874 -0.01527 0.000001000.00000 93 D13 0.05990 0.08832 0.000001000.00000 94 D14 0.05324 0.02499 0.000001000.00000 95 D15 0.08483 -0.03482 0.000001000.00000 96 D16 0.07130 0.08351 0.000001000.00000 97 D17 0.06463 0.02018 0.000001000.00000 98 D18 0.09623 -0.03964 0.000001000.00000 99 D19 -0.10576 0.03004 0.000001000.00000 100 D20 -0.11525 0.05412 0.000001000.00000 101 D21 -0.10364 0.03693 0.000001000.00000 102 D22 0.10415 -0.10392 0.000001000.00000 103 D23 0.08832 -0.04451 0.000001000.00000 104 D24 0.06329 0.02059 0.000001000.00000 105 D25 0.10934 -0.08376 0.000001000.00000 106 D26 0.09351 -0.02435 0.000001000.00000 107 D27 0.06849 0.04075 0.000001000.00000 108 D28 0.09079 -0.08192 0.000001000.00000 109 D29 0.07496 -0.02251 0.000001000.00000 110 D30 0.04993 0.04259 0.000001000.00000 111 D31 -0.07854 -0.02701 0.000001000.00000 112 D32 -0.06130 -0.06090 0.000001000.00000 113 D33 -0.07218 -0.03823 0.000001000.00000 114 D34 -0.03311 0.10733 0.000001000.00000 115 D35 -0.11295 0.11192 0.000001000.00000 116 D36 -0.00891 0.03102 0.000001000.00000 117 D37 -0.08874 0.03560 0.000001000.00000 118 D38 0.00894 -0.01581 0.000001000.00000 119 D39 -0.07090 -0.01123 0.000001000.00000 120 D40 0.03818 0.01882 0.000001000.00000 121 D41 0.04939 0.01776 0.000001000.00000 122 D42 0.06120 0.01226 0.000001000.00000 123 D43 0.05713 0.00885 0.000001000.00000 124 D44 0.06834 0.00779 0.000001000.00000 125 D45 0.08016 0.00229 0.000001000.00000 126 D46 0.04932 -0.00010 0.000001000.00000 127 D47 0.06053 -0.00116 0.000001000.00000 128 D48 0.07234 -0.00665 0.000001000.00000 129 D49 -0.02254 0.00151 0.000001000.00000 130 D50 -0.09661 -0.00326 0.000001000.00000 131 D51 0.05564 0.00105 0.000001000.00000 132 D52 -0.01843 -0.00373 0.000001000.00000 133 D53 0.01219 -0.11361 0.000001000.00000 134 D54 0.00778 -0.02885 0.000001000.00000 135 D55 -0.01567 0.01091 0.000001000.00000 136 D56 0.08792 -0.11309 0.000001000.00000 137 D57 0.08351 -0.02834 0.000001000.00000 138 D58 0.06007 0.01143 0.000001000.00000 139 D59 0.06979 -0.00439 0.000001000.00000 140 D60 0.04169 -0.00580 0.000001000.00000 141 D61 0.04215 0.00132 0.000001000.00000 142 D62 0.06690 0.00553 0.000001000.00000 143 D63 0.03880 0.00412 0.000001000.00000 144 D64 0.03927 0.01124 0.000001000.00000 145 D65 0.07253 0.01228 0.000001000.00000 146 D66 0.04443 0.01087 0.000001000.00000 147 D67 0.04489 0.01798 0.000001000.00000 148 D68 -0.07551 0.00521 0.000001000.00000 149 D69 -0.12016 0.03945 0.000001000.00000 150 D70 -0.03655 -0.09719 0.000001000.00000 151 D71 0.02763 -0.02779 0.000001000.00000 152 D72 -0.01702 0.00644 0.000001000.00000 153 D73 0.06659 -0.13020 0.000001000.00000 154 D74 -0.05062 0.10631 0.000001000.00000 155 D75 -0.09527 0.14055 0.000001000.00000 156 D76 -0.01166 0.00391 0.000001000.00000 157 D77 0.14221 -0.02430 0.000001000.00000 158 D78 0.14404 -0.01491 0.000001000.00000 159 D79 0.10755 -0.00011 0.000001000.00000 160 D80 0.10938 0.00928 0.000001000.00000 161 D81 0.18651 -0.12849 0.000001000.00000 162 D82 0.18834 -0.11911 0.000001000.00000 163 D83 -0.08017 0.02306 0.000001000.00000 164 D84 -0.09507 -0.05145 0.000001000.00000 165 D85 -0.18580 0.10063 0.000001000.00000 166 D86 -0.10379 0.01562 0.000001000.00000 167 D87 -0.08430 0.01849 0.000001000.00000 168 D88 -0.07857 -0.01058 0.000001000.00000 169 D89 -0.05908 -0.00771 0.000001000.00000 170 D90 -0.17088 0.12866 0.000001000.00000 171 D91 -0.15140 0.13153 0.000001000.00000 172 D92 -0.07428 -0.01390 0.000001000.00000 173 D93 -0.10607 0.05931 0.000001000.00000 174 D94 -0.00734 -0.09733 0.000001000.00000 175 D95 0.14619 0.00884 0.000001000.00000 176 D96 0.13202 0.00657 0.000001000.00000 177 D97 -0.15697 -0.00371 0.000001000.00000 178 D98 -0.15711 -0.01113 0.000001000.00000 179 D99 0.12458 0.06579 0.000001000.00000 180 D100 0.15490 -0.03793 0.000001000.00000 RFO step: Lambda0=1.696630644D-03 Lambda=-2.04484029D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04317850 RMS(Int)= 0.00148522 Iteration 2 RMS(Cart)= 0.00162217 RMS(Int)= 0.00049445 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00049445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89176 -0.00638 0.00000 -0.01259 -0.01254 2.87922 R2 2.81557 -0.00033 0.00000 0.00331 0.00300 2.81857 R3 2.13123 -0.00146 0.00000 -0.00294 -0.00294 2.12829 R4 2.12967 -0.00186 0.00000 -0.00592 -0.00561 2.12406 R5 2.81564 -0.00040 0.00000 0.00244 0.00250 2.81814 R6 2.13050 -0.00103 0.00000 -0.00212 -0.00212 2.12838 R7 2.12153 -0.00149 0.00000 -0.00283 -0.00282 2.11870 R8 2.60929 -0.00259 0.00000 0.01691 0.01692 2.62621 R9 4.21920 0.00535 0.00000 -0.08295 -0.08341 4.13579 R10 2.08417 -0.00103 0.00000 -0.00119 -0.00119 2.08298 R11 2.67950 -0.00642 0.00000 -0.02668 -0.02634 2.65316 R12 2.07848 -0.00004 0.00000 0.00080 0.00080 2.07928 R13 2.60631 -0.00132 0.00000 0.01966 0.01999 2.62630 R14 2.07953 -0.00002 0.00000 0.00043 0.00043 2.07997 R15 4.19467 0.00632 0.00000 -0.06986 -0.06998 4.12469 R16 2.08476 -0.00061 0.00000 -0.00094 -0.00094 2.08382 R17 2.64927 -0.01203 0.00000 0.00584 0.00545 2.65472 R18 2.82240 -0.00268 0.00000 -0.00275 -0.00285 2.81955 R19 2.06380 0.00044 0.00000 0.00173 0.00128 2.06509 R20 2.81822 -0.00268 0.00000 -0.00156 -0.00148 2.81674 R21 2.06592 -0.00063 0.00000 -0.00010 0.00013 2.06605 R22 2.67121 -0.00534 0.00000 -0.00551 -0.00542 2.66578 R23 2.30869 -0.00554 0.00000 -0.00176 -0.00176 2.30694 R24 2.67039 -0.00538 0.00000 -0.00505 -0.00508 2.66531 R25 2.30835 -0.00569 0.00000 -0.00169 -0.00169 2.30666 R26 4.05368 0.00131 0.00000 0.08025 0.08007 4.13375 R27 4.32515 0.00060 0.00000 -0.02430 -0.02368 4.30147 A1 1.98307 -0.00025 0.00000 0.00119 -0.00017 1.98291 A2 1.90328 -0.00028 0.00000 -0.00061 -0.00033 1.90295 A3 1.91526 -0.00008 0.00000 -0.00320 -0.00217 1.91310 A4 1.87511 0.00023 0.00000 0.00290 0.00352 1.87863 A5 1.92924 0.00011 0.00000 -0.00120 -0.00145 1.92779 A6 1.85273 0.00031 0.00000 0.00108 0.00080 1.85353 A7 1.97648 -0.00013 0.00000 0.00308 0.00261 1.97909 A8 1.89503 0.00014 0.00000 0.00414 0.00394 1.89897 A9 1.93794 -0.00083 0.00000 -0.01318 -0.01274 1.92520 A10 1.86575 -0.00008 0.00000 0.00548 0.00588 1.87163 A11 1.90821 0.00132 0.00000 0.01220 0.01170 1.91991 A12 1.87635 -0.00043 0.00000 -0.01196 -0.01172 1.86463 A13 2.07627 0.00102 0.00000 0.00529 0.00524 2.08151 A14 1.64640 -0.00070 0.00000 0.01018 0.00915 1.65555 A15 2.04599 -0.00066 0.00000 -0.00719 -0.00722 2.03877 A16 1.70090 -0.00062 0.00000 -0.00330 -0.00284 1.69807 A17 2.10085 0.00015 0.00000 -0.00393 -0.00386 2.09699 A18 1.68818 -0.00010 0.00000 0.00927 0.00948 1.69766 A19 2.06211 0.00015 0.00000 -0.00073 -0.00119 2.06091 A20 2.11620 0.00061 0.00000 -0.00322 -0.00298 2.11322 A21 2.09390 -0.00078 0.00000 0.00321 0.00341 2.09731 A22 2.07129 0.00008 0.00000 -0.00422 -0.00436 2.06693 A23 2.09275 -0.00088 0.00000 0.00317 0.00324 2.09599 A24 2.10680 0.00079 0.00000 0.00058 0.00064 2.10744 A25 2.11577 0.00050 0.00000 -0.00829 -0.00863 2.10714 A26 1.61625 -0.00066 0.00000 0.02208 0.02087 1.63712 A27 2.02538 -0.00015 0.00000 0.00060 0.00069 2.02607 A28 1.67039 -0.00053 0.00000 0.00618 0.00691 1.67730 A29 2.09380 0.00007 0.00000 -0.00164 -0.00177 2.09203 A30 1.71597 -0.00006 0.00000 -0.00006 0.00026 1.71622 A31 1.85502 -0.00033 0.00000 0.00960 0.00886 1.86388 A32 1.82924 -0.00016 0.00000 -0.03439 -0.03397 1.79527 A33 1.46721 -0.00044 0.00000 0.04233 0.04249 1.50970 A34 1.87225 -0.00035 0.00000 -0.00386 -0.00377 1.86848 A35 2.21457 0.00034 0.00000 -0.00546 -0.00658 2.20800 A36 2.10023 0.00049 0.00000 -0.00130 -0.00053 2.09970 A37 1.88439 0.00053 0.00000 0.00118 0.00084 1.88523 A38 1.71520 -0.00035 0.00000 0.00569 0.00648 1.72168 A39 1.55726 -0.00139 0.00000 0.00551 0.00490 1.56217 A40 1.87410 -0.00039 0.00000 -0.00382 -0.00412 1.86998 A41 2.19042 0.00056 0.00000 0.00366 0.00379 2.19421 A42 2.11321 0.00049 0.00000 -0.00611 -0.00587 2.10734 A43 1.89143 0.00265 0.00000 0.00923 0.00887 1.90030 A44 2.35516 -0.00022 0.00000 -0.00208 -0.00200 2.35315 A45 2.03641 -0.00242 0.00000 -0.00676 -0.00668 2.02973 A46 1.88967 0.00264 0.00000 0.01068 0.01001 1.89968 A47 2.35702 -0.00025 0.00000 -0.00317 -0.00298 2.35404 A48 2.03630 -0.00239 0.00000 -0.00703 -0.00685 2.02946 A49 1.89041 -0.00443 0.00000 -0.00518 -0.00578 1.88463 A50 1.80848 0.00158 0.00000 -0.02197 -0.02337 1.78511 A51 1.68235 0.00002 0.00000 0.01856 0.01658 1.69892 A52 1.78003 -0.00023 0.00000 0.01060 0.00766 1.78769 A53 1.90653 0.00121 0.00000 -0.03341 -0.03502 1.87151 D1 -0.21987 0.00051 0.00000 0.07829 0.07832 -0.14155 D2 1.84945 0.00043 0.00000 0.08982 0.09001 1.93946 D3 -2.37447 -0.00049 0.00000 0.07004 0.07079 -2.30368 D4 -2.31080 0.00057 0.00000 0.07426 0.07420 -2.23661 D5 -0.24149 0.00049 0.00000 0.08579 0.08588 -0.15560 D6 1.81778 -0.00043 0.00000 0.06602 0.06666 1.88444 D7 1.94979 0.00040 0.00000 0.07510 0.07463 2.02442 D8 -2.26408 0.00032 0.00000 0.08663 0.08631 -2.17777 D9 -0.20481 -0.00060 0.00000 0.06685 0.06709 -0.13772 D10 -0.36874 0.00114 0.00000 -0.07759 -0.07739 -0.44613 D11 1.34653 0.00018 0.00000 -0.05775 -0.05770 1.28883 D12 3.10178 -0.00024 0.00000 -0.04657 -0.04668 3.05510 D13 1.73812 0.00080 0.00000 -0.07559 -0.07546 1.66265 D14 -2.82980 -0.00017 0.00000 -0.05575 -0.05577 -2.88557 D15 -1.07455 -0.00059 0.00000 -0.04457 -0.04476 -1.11931 D16 -2.53082 0.00135 0.00000 -0.07330 -0.07329 -2.60411 D17 -0.81556 0.00039 0.00000 -0.05346 -0.05359 -0.86915 D18 0.93969 -0.00003 0.00000 -0.04228 -0.04258 0.89712 D19 -1.78291 0.00086 0.00000 0.06092 0.06162 -1.72128 D20 0.41771 0.00055 0.00000 0.05926 0.05881 0.47652 D21 2.44593 0.00106 0.00000 0.06269 0.06268 2.50861 D22 0.69677 -0.00131 0.00000 -0.03882 -0.03919 0.65758 D23 -1.06583 -0.00037 0.00000 -0.04187 -0.04223 -1.10806 D24 -2.80853 0.00022 0.00000 -0.05666 -0.05662 -2.86515 D25 -1.38941 -0.00136 0.00000 -0.04941 -0.04962 -1.43903 D26 3.13117 -0.00042 0.00000 -0.05246 -0.05266 3.07852 D27 1.38848 0.00017 0.00000 -0.06725 -0.06705 1.32143 D28 2.86763 -0.00149 0.00000 -0.04452 -0.04503 2.82260 D29 1.10503 -0.00055 0.00000 -0.04757 -0.04807 1.05696 D30 -0.63767 0.00005 0.00000 -0.06236 -0.06246 -0.70013 D31 1.41076 0.00022 0.00000 0.07842 0.07833 1.48909 D32 -0.78247 0.00002 0.00000 0.07495 0.07560 -0.70687 D33 -2.80186 -0.00034 0.00000 0.06863 0.06902 -2.73284 D34 -0.57883 0.00122 0.00000 -0.01117 -0.01085 -0.58968 D35 2.72149 0.00141 0.00000 -0.00617 -0.00579 2.71570 D36 1.15213 0.00027 0.00000 -0.00006 -0.00068 1.15146 D37 -1.83073 0.00046 0.00000 0.00493 0.00439 -1.82635 D38 2.93815 -0.00020 0.00000 0.00785 0.00779 2.94594 D39 -0.04471 -0.00001 0.00000 0.01284 0.01285 -0.03186 D40 1.22474 0.00067 0.00000 -0.04267 -0.04260 1.18215 D41 -3.11460 0.00025 0.00000 -0.04419 -0.04421 3.12437 D42 -0.99729 0.00049 0.00000 -0.04907 -0.04884 -1.04613 D43 -0.86926 -0.00014 0.00000 -0.04952 -0.04927 -0.91853 D44 1.07458 -0.00056 0.00000 -0.05103 -0.05088 1.02369 D45 -3.09130 -0.00032 0.00000 -0.05592 -0.05552 3.13637 D46 -2.99730 -0.00014 0.00000 -0.04684 -0.04682 -3.04412 D47 -1.05346 -0.00056 0.00000 -0.04835 -0.04843 -1.10189 D48 1.06385 -0.00032 0.00000 -0.05324 -0.05306 1.01079 D49 -0.04775 0.00010 0.00000 0.01591 0.01590 -0.03186 D50 -3.02238 0.00004 0.00000 0.01907 0.01908 -3.00330 D51 2.93721 0.00004 0.00000 0.01039 0.01029 2.94750 D52 -0.03742 -0.00002 0.00000 0.01355 0.01347 -0.02395 D53 0.53398 -0.00120 0.00000 0.02977 0.02924 0.56321 D54 -1.15105 -0.00018 0.00000 0.00124 0.00189 -1.14916 D55 -2.94922 0.00020 0.00000 -0.00210 -0.00224 -2.95146 D56 -2.77597 -0.00131 0.00000 0.02683 0.02628 -2.74969 D57 1.82219 -0.00029 0.00000 -0.00169 -0.00106 1.82113 D58 0.02402 0.00009 0.00000 -0.00504 -0.00519 0.01883 D59 -0.99304 -0.00035 0.00000 -0.03954 -0.03950 -1.03253 D60 -2.97227 0.00025 0.00000 -0.02431 -0.02427 -2.99654 D61 1.21915 -0.00015 0.00000 -0.03225 -0.03218 1.18696 D62 1.13172 0.00000 0.00000 -0.04400 -0.04410 1.08762 D63 -0.84751 0.00059 0.00000 -0.02877 -0.02888 -0.87639 D64 -2.93928 0.00020 0.00000 -0.03671 -0.03679 -2.97607 D65 -3.03157 -0.00006 0.00000 -0.04426 -0.04425 -3.07582 D66 1.27239 0.00053 0.00000 -0.02904 -0.02903 1.24336 D67 -0.81938 0.00014 0.00000 -0.03697 -0.03694 -0.85632 D68 -0.15003 0.00023 0.00000 0.05129 0.05172 -0.09831 D69 -1.98386 0.00057 0.00000 0.04599 0.04579 -1.93806 D70 1.63629 -0.00090 0.00000 0.06131 0.06076 1.69705 D71 1.79942 -0.00025 0.00000 0.01490 0.01552 1.81493 D72 -0.03441 0.00009 0.00000 0.00960 0.00959 -0.02482 D73 -2.69745 -0.00139 0.00000 0.02491 0.02456 -2.67289 D74 -1.80548 0.00093 0.00000 -0.00927 -0.00817 -1.81364 D75 2.64388 0.00127 0.00000 -0.01457 -0.01409 2.62979 D76 -0.01916 -0.00020 0.00000 0.00075 0.00087 -0.01828 D77 2.05942 -0.00104 0.00000 -0.04780 -0.04811 2.01131 D78 -1.05936 -0.00107 0.00000 -0.07588 -0.07614 -1.13550 D79 0.09239 -0.00045 0.00000 -0.04162 -0.04171 0.05069 D80 -3.02639 -0.00049 0.00000 -0.06970 -0.06974 -3.09613 D81 -2.62219 -0.00152 0.00000 -0.01809 -0.01794 -2.64014 D82 0.54221 -0.00155 0.00000 -0.04617 -0.04598 0.49624 D83 -0.82007 0.00085 0.00000 0.05126 0.05214 -0.76793 D84 1.02876 0.00015 0.00000 0.09451 0.09440 1.12316 D85 -2.63003 0.00128 0.00000 0.06674 0.06686 -2.56316 D86 -1.98676 0.00014 0.00000 0.02344 0.02359 -1.96317 D87 1.17707 -0.00063 0.00000 -0.00023 -0.00019 1.17688 D88 -0.03465 0.00047 0.00000 0.02589 0.02588 -0.00877 D89 3.12919 -0.00030 0.00000 0.00222 0.00210 3.13128 D90 2.65389 0.00190 0.00000 0.01458 0.01497 2.66886 D91 -0.46546 0.00113 0.00000 -0.00909 -0.00881 -0.47427 D92 0.52117 0.00039 0.00000 0.06141 0.06087 0.58204 D93 -1.42789 0.00063 0.00000 0.05475 0.05501 -1.37287 D94 2.25253 -0.00082 0.00000 0.07091 0.07090 2.32343 D95 0.09315 -0.00103 0.00000 -0.05268 -0.05251 0.04065 D96 -3.06606 -0.00041 0.00000 -0.03391 -0.03367 -3.09973 D97 -0.11424 0.00109 0.00000 0.05825 0.05818 -0.05606 D98 3.00932 0.00113 0.00000 0.08046 0.08034 3.08965 D99 0.66009 0.00032 0.00000 -0.12009 -0.11910 0.54099 D100 -0.07161 -0.00164 0.00000 -0.10494 -0.10433 -0.17594 Item Value Threshold Converged? Maximum Force 0.012033 0.000450 NO RMS Force 0.001776 0.000300 NO Maximum Displacement 0.187749 0.001800 NO RMS Displacement 0.042955 0.001200 NO Predicted change in Energy=-4.516656D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362063 -0.728595 -0.626303 2 6 0 2.395786 0.791313 -0.525525 3 6 0 1.284601 1.355192 0.293783 4 6 0 0.868299 0.676423 1.432779 5 6 0 0.920267 -0.726567 1.422068 6 6 0 1.347343 -1.363944 0.263258 7 6 0 -0.339291 -0.745793 -0.976621 8 6 0 -0.302773 0.657053 -1.041384 9 6 0 -1.477708 1.162909 -0.276272 10 6 0 -1.518822 -1.114733 -0.140693 11 8 0 -2.204808 0.062432 0.224000 12 8 0 -1.991066 -2.163812 0.267174 13 8 0 -1.917081 2.269332 -0.005939 14 1 0 3.371308 -1.138128 -0.339717 15 1 0 2.192469 -1.032159 -1.695170 16 1 0 3.361742 1.101352 -0.036305 17 1 0 2.388421 1.249358 -1.548834 18 1 0 1.088990 2.435017 0.190319 19 1 0 0.367260 1.204892 2.257618 20 1 0 0.479393 -1.301473 2.250676 21 1 0 1.228895 -2.455539 0.161473 22 1 0 0.043863 -1.441489 -1.727224 23 1 0 0.132477 1.247475 -1.852108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523618 0.000000 3 C 2.519852 1.491294 0.000000 4 C 2.906067 2.486236 1.389729 0.000000 5 C 2.504916 2.876497 2.395723 1.403993 0.000000 6 C 1.491524 2.523200 2.720031 2.400075 1.389779 7 C 2.724029 3.169673 2.943653 3.047324 2.709348 8 C 3.032106 2.750702 2.188567 2.737384 3.078771 9 C 4.294665 3.899252 2.827063 2.943004 3.493532 10 C 3.930163 4.370956 3.761446 3.373781 2.922678 11 O 4.712224 4.717894 3.721837 3.358887 3.438602 12 O 4.669891 5.348421 4.807712 4.195419 3.446058 13 O 5.261510 4.588609 3.343090 3.516477 4.366367 14 H 1.126243 2.170002 3.312448 3.563620 3.046452 15 H 1.124006 2.175881 3.237222 3.802203 3.380689 16 H 2.167063 1.126291 2.118469 2.925070 3.380672 17 H 2.182672 1.121170 2.150548 3.395445 3.858240 18 H 3.506570 2.218539 1.102266 2.164502 3.397247 19 H 4.004324 3.468696 2.172729 1.100308 2.175889 20 H 3.485634 3.969837 3.396419 2.175379 1.100672 21 H 2.210655 3.517903 3.813434 3.399328 2.161873 22 H 2.663512 3.458471 3.666787 3.892411 3.346227 23 H 3.221569 2.662795 2.438000 3.414385 3.903548 6 7 8 9 10 6 C 0.000000 7 C 2.182692 0.000000 8 C 2.917088 1.404815 0.000000 9 C 3.828445 2.330156 1.490556 0.000000 10 C 2.905199 1.492040 2.330074 2.282044 0.000000 11 O 3.828037 2.361116 2.360616 1.410672 1.410424 12 O 3.432897 2.507223 3.538353 3.409684 1.220630 13 O 4.891791 3.538732 2.505509 1.220778 3.410083 14 H 2.123912 3.785250 4.148962 5.367658 4.894234 15 H 2.158647 2.647287 3.083360 4.505751 4.024537 16 H 3.197690 4.241908 3.825736 4.845787 5.361141 17 H 3.346172 3.427604 2.801938 4.071098 4.778947 18 H 3.808434 3.676859 2.572013 2.902396 4.417123 19 H 3.396609 3.842484 3.410643 3.134687 3.832735 20 H 2.169579 3.375569 3.909638 4.035950 3.121919 21 H 1.102710 2.584124 3.671662 4.539877 3.072298 22 H 2.380565 1.092796 2.234818 3.347137 2.250740 23 H 3.573539 2.227591 1.093304 2.254575 3.351978 11 12 13 14 15 11 O 0.000000 12 O 2.236898 0.000000 13 O 2.237424 4.442165 0.000000 14 H 5.731683 5.493214 6.299940 0.000000 15 H 4.921117 4.757458 5.535499 1.799485 0.000000 16 H 5.668650 6.277416 5.406577 2.259960 2.944639 17 H 5.064532 5.841877 4.685960 2.850986 2.294588 18 H 4.059483 5.535511 3.017024 4.272854 4.098054 19 H 3.472226 4.568559 3.387467 4.610878 4.894928 20 H 3.629406 3.283455 4.856547 3.885870 4.310089 21 H 4.258451 3.234877 5.678873 2.564506 2.530140 22 H 3.335501 2.939441 4.536332 3.617885 2.187484 23 H 3.343270 4.542871 2.941635 4.297494 3.076512 16 17 18 19 20 16 H 0.000000 17 H 1.804717 0.000000 18 H 2.644886 2.473653 0.000000 19 H 3.773556 4.310005 2.511539 0.000000 20 H 4.394518 4.958569 4.310225 2.508882 0.000000 21 H 4.152062 4.242159 4.892642 4.305228 2.501678 22 H 4.509275 3.573434 4.449332 4.794463 4.004120 23 H 3.707647 2.276239 2.548859 4.116647 4.842554 21 22 23 21 H 0.000000 22 H 2.449443 0.000000 23 H 4.355336 2.693320 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.391946 0.682800 -0.622742 2 6 0 -2.408529 -0.829688 -0.439662 3 6 0 -1.275987 -1.338579 0.386374 4 6 0 -0.844317 -0.595611 1.478623 5 6 0 -0.910479 0.804234 1.393471 6 6 0 -1.366439 1.374274 0.210830 7 6 0 0.301746 0.705124 -1.027532 8 6 0 0.277969 -0.699443 -1.015965 9 6 0 1.472608 -1.152755 -0.248434 10 6 0 1.493635 1.129160 -0.236470 11 8 0 2.198322 -0.020435 0.177223 12 8 0 1.963264 2.202900 0.104808 13 8 0 1.928193 -2.239007 0.072190 14 1 0 -3.399438 1.098203 -0.338445 15 1 0 -2.246293 0.929701 -1.709579 16 1 0 -3.361607 -1.121451 0.084788 17 1 0 -2.416578 -1.342240 -1.436782 18 1 0 -1.071670 -2.420630 0.337270 19 1 0 -0.322019 -1.074283 2.320500 20 1 0 -0.459266 1.426952 2.180940 21 1 0 -1.260898 2.459792 0.048097 22 1 0 -0.102914 1.355830 -1.806657 23 1 0 -0.167117 -1.336637 -1.784857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2544010 0.8481123 0.6454805 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 467.6486823214 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.010970 -0.005334 0.003396 Ang= -1.45 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) = -0.510765185687E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034315 0.000470203 -0.000232740 2 6 -0.002149938 -0.000225093 0.000492872 3 6 0.002766593 0.000032859 0.003979925 4 6 0.000616933 -0.001026815 -0.002444828 5 6 0.000238616 0.000672551 -0.002659321 6 6 0.002998079 0.000382670 0.004090632 7 6 -0.003762986 0.003212709 -0.001665323 8 6 -0.005225762 -0.003744119 -0.002760863 9 6 0.000973802 -0.001107078 0.000730448 10 6 0.000310326 0.001176714 -0.000303663 11 8 0.002346375 -0.000074735 0.001026994 12 8 0.000045527 0.001218445 -0.001110655 13 8 -0.000060833 -0.001268616 -0.000887607 14 1 -0.000293483 0.000156899 0.000277608 15 1 -0.000213086 -0.000469280 0.001051300 16 1 -0.000030816 0.000601718 -0.000366921 17 1 0.000275284 -0.000503809 -0.000539455 18 1 0.000304263 -0.000302512 -0.000329878 19 1 -0.000284420 -0.000098852 -0.000204874 20 1 -0.000287794 0.000096763 -0.000225748 21 1 -0.000100856 0.000372945 -0.000281497 22 1 0.000253061 -0.000257532 0.000301974 23 1 0.001315430 0.000683965 0.002061619 ------------------------------------------------------------------- Cartesian Forces: Max 0.005225762 RMS 0.001578225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002975888 RMS 0.000619969 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 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08045 0.00013 0.00268 0.01003 0.01219 Eigenvalues --- 0.01473 0.01718 0.01938 0.02029 0.02087 Eigenvalues --- 0.02449 0.02897 0.03213 0.03421 0.03455 Eigenvalues --- 0.03665 0.03725 0.04408 0.04759 0.04898 Eigenvalues --- 0.05502 0.05936 0.06073 0.06855 0.06994 Eigenvalues --- 0.07312 0.07881 0.08092 0.09159 0.09308 Eigenvalues --- 0.09609 0.10713 0.11449 0.14125 0.15671 Eigenvalues --- 0.15795 0.17277 0.21015 0.23386 0.24062 Eigenvalues --- 0.24328 0.25000 0.26955 0.30135 0.30700 Eigenvalues --- 0.31023 0.32378 0.32678 0.32744 0.32931 Eigenvalues --- 0.33336 0.33373 0.33650 0.34486 0.34795 Eigenvalues --- 0.35114 0.37694 0.41122 0.44734 0.56320 Eigenvalues --- 0.59870 0.99590 1.039601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D82 R17 D91 1 0.53314 0.52929 -0.14887 -0.14787 0.14438 D90 D81 D75 R8 R13 1 0.14043 -0.13971 0.13567 -0.13535 -0.13398 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04922 -0.01635 0.00508 -0.08045 2 R2 -0.02688 -0.02590 -0.00104 0.00013 3 R3 0.04075 0.00057 0.00060 0.00268 4 R4 0.03991 0.00166 -0.00004 0.01003 5 R5 -0.02517 -0.02502 0.00011 0.01219 6 R6 0.04082 -0.00025 -0.00036 0.01473 7 R7 0.03846 -0.00165 0.00000 0.01718 8 R8 0.01953 -0.13535 -0.00003 0.01938 9 R9 -0.24276 0.52929 0.00020 0.02029 10 R10 0.02509 -0.00546 -0.00013 0.02087 11 R11 -0.01287 0.08991 -0.00027 0.02449 12 R12 0.01909 -0.00266 -0.00015 0.02897 13 R13 0.01723 -0.13398 0.00063 0.03213 14 R14 0.01956 -0.00266 -0.00030 0.03421 15 R15 -0.24976 0.53314 -0.00022 0.03455 16 R16 0.02567 -0.00534 -0.00025 0.03665 17 R17 0.04023 -0.14787 -0.00047 0.03725 18 R18 0.02131 -0.01363 -0.00006 0.04408 19 R19 0.02201 -0.01253 -0.00046 0.04759 20 R20 0.01926 -0.01298 -0.00011 0.04898 21 R21 0.02139 -0.00656 -0.00035 0.05502 22 R22 0.01670 -0.01967 -0.00023 0.05936 23 R23 0.02818 -0.01312 0.00009 0.06073 24 R24 0.01641 -0.01946 -0.00014 0.06855 25 R25 0.02798 -0.01296 -0.00017 0.06994 26 R26 -0.19059 0.08733 -0.00023 0.07312 27 R27 -0.07737 0.09631 -0.00035 0.07881 28 A1 0.00682 0.00904 0.00061 0.08092 29 A2 -0.00280 -0.00991 0.00057 0.09159 30 A3 -0.01776 0.00510 -0.00053 0.09308 31 A4 0.01150 -0.02074 -0.00035 0.09609 32 A5 -0.00679 0.01642 0.00000 0.10713 33 A6 0.00999 -0.00152 0.00026 0.11449 34 A7 -0.00029 0.02005 -0.00068 0.14125 35 A8 -0.00456 -0.01415 -0.00015 0.15671 36 A9 -0.00955 0.00009 -0.00018 0.15795 37 A10 0.00815 -0.02646 -0.00052 0.17277 38 A11 -0.00813 0.01365 0.00007 0.21015 39 A12 0.01606 0.00484 -0.00004 0.23386 40 A13 -0.01854 0.02429 0.00020 0.24062 41 A14 0.02423 -0.05446 0.00043 0.24328 42 A15 0.00222 -0.00306 -0.00007 0.25000 43 A16 -0.00533 -0.02514 -0.00082 0.26955 44 A17 0.00740 0.02103 -0.00050 0.30135 45 A18 0.00458 -0.03115 0.00040 0.30700 46 A19 -0.00970 0.01544 0.00002 0.31023 47 A20 0.00889 0.01398 0.00035 0.32378 48 A21 0.01333 -0.03068 0.00002 0.32678 49 A22 -0.00779 0.01712 -0.00016 0.32744 50 A23 0.01382 -0.03113 0.00007 0.32931 51 A24 0.00634 0.01357 -0.00010 0.33336 52 A25 0.00007 0.02227 0.00001 0.33373 53 A26 0.01322 -0.05777 0.00022 0.33650 54 A27 -0.00921 -0.00251 0.00026 0.34486 55 A28 -0.02121 -0.02359 -0.00002 0.34795 56 A29 0.00586 0.01877 -0.00047 0.35114 57 A30 0.01795 -0.02585 -0.00041 0.37694 58 A31 -0.00028 -0.01466 0.00071 0.41122 59 A32 0.08894 -0.03570 -0.00010 0.44734 60 A33 -0.00950 -0.06949 -0.00168 0.56320 61 A34 -0.01244 0.01830 -0.00520 0.59870 62 A35 -0.02219 0.03049 0.00008 0.99590 63 A36 -0.00035 0.01117 -0.00242 1.03960 64 A37 0.01369 -0.01944 0.000001000.00000 65 A38 0.03615 -0.03396 0.000001000.00000 66 A39 0.02953 -0.07506 0.000001000.00000 67 A40 -0.00888 0.01545 0.000001000.00000 68 A41 -0.03295 0.04148 0.000001000.00000 69 A42 0.00320 0.00848 0.000001000.00000 70 A43 0.01606 -0.00507 0.000001000.00000 71 A44 0.05663 0.00127 0.000001000.00000 72 A45 -0.07268 0.00380 0.000001000.00000 73 A46 0.01567 -0.00637 0.000001000.00000 74 A47 0.05717 0.00217 0.000001000.00000 75 A48 -0.07289 0.00417 0.000001000.00000 76 A49 -0.01998 -0.02132 0.000001000.00000 77 A50 -0.00500 0.05627 0.000001000.00000 78 A51 -0.06103 0.05267 0.000001000.00000 79 A52 -0.03397 0.04338 0.000001000.00000 80 A53 0.02264 0.04929 0.000001000.00000 81 D1 -0.09850 0.00229 0.000001000.00000 82 D2 -0.09154 -0.02808 0.000001000.00000 83 D3 -0.08024 -0.03049 0.000001000.00000 84 D4 -0.11558 0.02974 0.000001000.00000 85 D5 -0.10863 -0.00063 0.000001000.00000 86 D6 -0.09733 -0.00303 0.000001000.00000 87 D7 -0.11611 0.03431 0.000001000.00000 88 D8 -0.10915 0.00394 0.000001000.00000 89 D9 -0.09785 0.00153 0.000001000.00000 90 D10 0.05559 0.09925 0.000001000.00000 91 D11 0.03880 0.03977 0.000001000.00000 92 D12 0.06425 -0.01933 0.000001000.00000 93 D13 0.06441 0.07797 0.000001000.00000 94 D14 0.04761 0.01849 0.000001000.00000 95 D15 0.07307 -0.04061 0.000001000.00000 96 D16 0.07921 0.07315 0.000001000.00000 97 D17 0.06241 0.01367 0.000001000.00000 98 D18 0.08787 -0.04543 0.000001000.00000 99 D19 -0.10506 0.03342 0.000001000.00000 100 D20 -0.11390 0.06034 0.000001000.00000 101 D21 -0.09816 0.04333 0.000001000.00000 102 D22 0.08957 -0.10341 0.000001000.00000 103 D23 0.08518 -0.04693 0.000001000.00000 104 D24 0.06673 0.01787 0.000001000.00000 105 D25 0.08990 -0.07996 0.000001000.00000 106 D26 0.08551 -0.02349 0.000001000.00000 107 D27 0.06706 0.04131 0.000001000.00000 108 D28 0.07058 -0.07813 0.000001000.00000 109 D29 0.06619 -0.02166 0.000001000.00000 110 D30 0.04774 0.04314 0.000001000.00000 111 D31 -0.05875 -0.01862 0.000001000.00000 112 D32 -0.04569 -0.05425 0.000001000.00000 113 D33 -0.06003 -0.03268 0.000001000.00000 114 D34 -0.02172 0.10470 0.000001000.00000 115 D35 -0.10964 0.11629 0.000001000.00000 116 D36 -0.00075 0.03171 0.000001000.00000 117 D37 -0.08868 0.04330 0.000001000.00000 118 D38 0.00331 -0.01540 0.000001000.00000 119 D39 -0.08462 -0.00381 0.000001000.00000 120 D40 0.03084 0.01304 0.000001000.00000 121 D41 0.03988 0.01040 0.000001000.00000 122 D42 0.05116 0.00331 0.000001000.00000 123 D43 0.04592 0.00335 0.000001000.00000 124 D44 0.05497 0.00071 0.000001000.00000 125 D45 0.06625 -0.00638 0.000001000.00000 126 D46 0.03844 -0.00548 0.000001000.00000 127 D47 0.04748 -0.00812 0.000001000.00000 128 D48 0.05876 -0.01521 0.000001000.00000 129 D49 -0.02146 0.00169 0.000001000.00000 130 D50 -0.10331 0.00318 0.000001000.00000 131 D51 0.06523 -0.00549 0.000001000.00000 132 D52 -0.01662 -0.00400 0.000001000.00000 133 D53 0.00399 -0.10678 0.000001000.00000 134 D54 0.00144 -0.02842 0.000001000.00000 135 D55 -0.00811 0.01197 0.000001000.00000 136 D56 0.08714 -0.11280 0.000001000.00000 137 D57 0.08459 -0.03444 0.000001000.00000 138 D58 0.07504 0.00595 0.000001000.00000 139 D59 0.06877 -0.00827 0.000001000.00000 140 D60 0.04519 -0.00806 0.000001000.00000 141 D61 0.04215 -0.00141 0.000001000.00000 142 D62 0.06799 0.00138 0.000001000.00000 143 D63 0.04441 0.00159 0.000001000.00000 144 D64 0.04138 0.00824 0.000001000.00000 145 D65 0.07288 0.00962 0.000001000.00000 146 D66 0.04929 0.00984 0.000001000.00000 147 D67 0.04626 0.01648 0.000001000.00000 148 D68 -0.06971 0.00579 0.000001000.00000 149 D69 -0.11236 0.04556 0.000001000.00000 150 D70 -0.03577 -0.08906 0.000001000.00000 151 D71 0.02541 -0.03306 0.000001000.00000 152 D72 -0.01725 0.00670 0.000001000.00000 153 D73 0.05934 -0.12792 0.000001000.00000 154 D74 -0.04787 0.09590 0.000001000.00000 155 D75 -0.09053 0.13567 0.000001000.00000 156 D76 -0.01393 0.00105 0.000001000.00000 157 D77 0.14714 -0.03871 0.000001000.00000 158 D78 0.13289 -0.04787 0.000001000.00000 159 D79 0.11424 -0.01406 0.000001000.00000 160 D80 0.09999 -0.02322 0.000001000.00000 161 D81 0.18907 -0.13971 0.000001000.00000 162 D82 0.17482 -0.14887 0.000001000.00000 163 D83 -0.08226 0.02585 0.000001000.00000 164 D84 -0.09385 -0.03984 0.000001000.00000 165 D85 -0.17988 0.10717 0.000001000.00000 166 D86 -0.11110 0.03283 0.000001000.00000 167 D87 -0.10273 0.03677 0.000001000.00000 168 D88 -0.08455 0.00281 0.000001000.00000 169 D89 -0.07619 0.00675 0.000001000.00000 170 D90 -0.16861 0.14043 0.000001000.00000 171 D91 -0.16025 0.14438 0.000001000.00000 172 D92 -0.05265 -0.01152 0.000001000.00000 173 D93 -0.08348 0.05933 0.000001000.00000 174 D94 0.00762 -0.09556 0.000001000.00000 175 D95 0.15570 -0.01224 0.000001000.00000 176 D96 0.14897 -0.01536 0.000001000.00000 177 D97 -0.16677 0.01718 0.000001000.00000 178 D98 -0.15590 0.02442 0.000001000.00000 179 D99 0.12032 0.05067 0.000001000.00000 180 D100 0.12744 -0.05030 0.000001000.00000 RFO step: Lambda0=3.195285584D-04 Lambda=-1.10371612D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06880692 RMS(Int)= 0.00383303 Iteration 2 RMS(Cart)= 0.00413707 RMS(Int)= 0.00122078 Iteration 3 RMS(Cart)= 0.00001140 RMS(Int)= 0.00122074 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87922 -0.00070 0.00000 0.00703 0.00711 2.88634 R2 2.81857 -0.00118 0.00000 -0.00742 -0.00847 2.81011 R3 2.12829 -0.00025 0.00000 0.00092 0.00092 2.12921 R4 2.12406 -0.00038 0.00000 -0.00227 -0.00143 2.12263 R5 2.81814 -0.00134 0.00000 -0.00959 -0.00922 2.80892 R6 2.12838 -0.00002 0.00000 0.00181 0.00181 2.13019 R7 2.11870 0.00015 0.00000 0.00398 0.00404 2.12275 R8 2.62621 -0.00239 0.00000 0.00691 0.00716 2.63337 R9 4.13579 0.00175 0.00000 -0.08547 -0.08633 4.04947 R10 2.08298 -0.00032 0.00000 0.00023 0.00023 2.08321 R11 2.65316 -0.00146 0.00000 -0.01762 -0.01674 2.63642 R12 2.07928 -0.00007 0.00000 0.00120 0.00120 2.08048 R13 2.62630 -0.00275 0.00000 0.00322 0.00381 2.63011 R14 2.07997 -0.00011 0.00000 0.00027 0.00027 2.08024 R15 4.12469 0.00218 0.00000 -0.07371 -0.07420 4.05049 R16 2.08382 -0.00033 0.00000 -0.00143 -0.00143 2.08239 R17 2.65472 -0.00298 0.00000 0.01468 0.01353 2.66824 R18 2.81955 -0.00177 0.00000 -0.01097 -0.01138 2.80816 R19 2.06509 0.00007 0.00000 -0.00093 -0.00161 2.06348 R20 2.81674 -0.00168 0.00000 -0.00774 -0.00744 2.80930 R21 2.06605 -0.00046 0.00000 -0.00125 -0.00118 2.06486 R22 2.66578 -0.00191 0.00000 -0.00526 -0.00487 2.66091 R23 2.30694 -0.00132 0.00000 0.00042 0.00042 2.30736 R24 2.66531 -0.00204 0.00000 -0.00535 -0.00541 2.65991 R25 2.30666 -0.00144 0.00000 0.00052 0.00052 2.30717 R26 4.13375 0.00034 0.00000 0.09924 0.09988 4.23362 R27 4.30147 0.00009 0.00000 -0.04137 -0.04093 4.26054 A1 1.98291 -0.00003 0.00000 0.00140 -0.00152 1.98139 A2 1.90295 0.00002 0.00000 0.00344 0.00377 1.90672 A3 1.91310 0.00013 0.00000 0.00851 0.01126 1.92435 A4 1.87863 -0.00010 0.00000 -0.00588 -0.00430 1.87432 A5 1.92779 -0.00019 0.00000 -0.00917 -0.01059 1.91721 A6 1.85353 0.00019 0.00000 0.00160 0.00135 1.85488 A7 1.97909 -0.00022 0.00000 0.00265 0.00075 1.97984 A8 1.89897 0.00018 0.00000 0.00834 0.00868 1.90765 A9 1.92520 -0.00003 0.00000 -0.00218 -0.00100 1.92420 A10 1.87163 -0.00012 0.00000 -0.00185 -0.00087 1.87076 A11 1.91991 0.00036 0.00000 0.00188 0.00120 1.92111 A12 1.86463 -0.00017 0.00000 -0.00948 -0.00929 1.85533 A13 2.08151 0.00010 0.00000 0.00451 0.00446 2.08597 A14 1.65555 0.00003 0.00000 0.01168 0.00901 1.66456 A15 2.03877 -0.00022 0.00000 -0.00943 -0.00935 2.02941 A16 1.69807 -0.00045 0.00000 -0.00814 -0.00701 1.69106 A17 2.09699 0.00030 0.00000 -0.00177 -0.00162 2.09537 A18 1.69766 -0.00008 0.00000 0.01425 0.01495 1.71261 A19 2.06091 0.00033 0.00000 0.00328 0.00220 2.06311 A20 2.11322 -0.00016 0.00000 -0.01156 -0.01109 2.10213 A21 2.09731 -0.00018 0.00000 0.00595 0.00640 2.10371 A22 2.06693 0.00032 0.00000 -0.00268 -0.00337 2.06355 A23 2.09599 -0.00015 0.00000 0.00814 0.00845 2.10444 A24 2.10744 -0.00015 0.00000 -0.00575 -0.00538 2.10205 A25 2.10714 0.00002 0.00000 -0.01562 -0.01610 2.09104 A26 1.63712 -0.00003 0.00000 0.02559 0.02259 1.65972 A27 2.02607 -0.00004 0.00000 0.00212 0.00241 2.02848 A28 1.67730 -0.00028 0.00000 0.01052 0.01211 1.68941 A29 2.09203 0.00018 0.00000 0.00182 0.00168 2.09371 A30 1.71622 -0.00012 0.00000 -0.00415 -0.00328 1.71295 A31 1.86388 -0.00030 0.00000 0.01379 0.01210 1.87598 A32 1.79527 -0.00002 0.00000 -0.05486 -0.05368 1.74160 A33 1.50970 -0.00005 0.00000 0.05631 0.05617 1.56588 A34 1.86848 -0.00004 0.00000 -0.00103 -0.00124 1.86723 A35 2.20800 0.00034 0.00000 -0.00507 -0.00700 2.20099 A36 2.09970 -0.00012 0.00000 -0.00562 -0.00352 2.09617 A37 1.88523 0.00016 0.00000 -0.00140 -0.00321 1.88201 A38 1.72168 -0.00018 0.00000 0.00308 0.00521 1.72689 A39 1.56217 -0.00063 0.00000 -0.00393 -0.00474 1.55743 A40 1.86998 -0.00008 0.00000 -0.00280 -0.00330 1.86669 A41 2.19421 0.00036 0.00000 0.00754 0.00793 2.20214 A42 2.10734 0.00007 0.00000 -0.00353 -0.00302 2.10433 A43 1.90030 0.00041 0.00000 0.00203 0.00106 1.90136 A44 2.35315 -0.00005 0.00000 -0.00109 -0.00111 2.35205 A45 2.02973 -0.00036 0.00000 -0.00087 -0.00086 2.02887 A46 1.89968 0.00046 0.00000 0.00379 0.00198 1.90166 A47 2.35404 -0.00014 0.00000 -0.00307 -0.00230 2.35174 A48 2.02946 -0.00032 0.00000 -0.00061 0.00016 2.02962 A49 1.88463 -0.00072 0.00000 0.00380 0.00237 1.88700 A50 1.78511 0.00068 0.00000 -0.03330 -0.03780 1.74731 A51 1.69892 -0.00018 0.00000 0.03286 0.02891 1.72784 A52 1.78769 -0.00025 0.00000 0.02257 0.01526 1.80295 A53 1.87151 0.00051 0.00000 -0.05095 -0.05502 1.81649 D1 -0.14155 0.00022 0.00000 0.12674 0.12687 -0.01467 D2 1.93946 0.00005 0.00000 0.13180 0.13225 2.07170 D3 -2.30368 -0.00007 0.00000 0.12400 0.12552 -2.17816 D4 -2.23661 0.00037 0.00000 0.13087 0.13068 -2.10593 D5 -0.15560 0.00019 0.00000 0.13593 0.13605 -0.01955 D6 1.88444 0.00007 0.00000 0.12813 0.12933 2.01376 D7 2.02442 0.00005 0.00000 0.12228 0.12053 2.14495 D8 -2.17777 -0.00012 0.00000 0.12734 0.12590 -2.05186 D9 -0.13772 -0.00024 0.00000 0.11954 0.11918 -0.01854 D10 -0.44613 0.00038 0.00000 -0.11418 -0.11343 -0.55956 D11 1.28883 0.00004 0.00000 -0.08870 -0.08847 1.20036 D12 3.05510 -0.00011 0.00000 -0.07992 -0.08006 2.97503 D13 1.66265 0.00031 0.00000 -0.11307 -0.11263 1.55002 D14 -2.88557 -0.00003 0.00000 -0.08758 -0.08767 -2.97324 D15 -1.11931 -0.00018 0.00000 -0.07880 -0.07926 -1.19857 D16 -2.60411 0.00038 0.00000 -0.11934 -0.11896 -2.72307 D17 -0.86915 0.00004 0.00000 -0.09386 -0.09400 -0.96315 D18 0.89712 -0.00011 0.00000 -0.08507 -0.08559 0.81152 D19 -1.72128 0.00048 0.00000 0.10873 0.10994 -1.61134 D20 0.47652 0.00040 0.00000 0.11013 0.10850 0.58503 D21 2.50861 0.00029 0.00000 0.09940 0.09883 2.60744 D22 0.65758 -0.00070 0.00000 -0.07237 -0.07296 0.58462 D23 -1.10806 -0.00022 0.00000 -0.07066 -0.07102 -1.17908 D24 -2.86515 -0.00011 0.00000 -0.09132 -0.09094 -2.95608 D25 -1.43903 -0.00071 0.00000 -0.08314 -0.08367 -1.52270 D26 3.07852 -0.00022 0.00000 -0.08142 -0.08174 2.99678 D27 1.32143 -0.00011 0.00000 -0.10209 -0.10165 1.21978 D28 2.82260 -0.00063 0.00000 -0.07186 -0.07281 2.74979 D29 1.05696 -0.00014 0.00000 -0.07014 -0.07087 0.98609 D30 -0.70013 -0.00003 0.00000 -0.09080 -0.09079 -0.79091 D31 1.48909 -0.00003 0.00000 0.10840 0.10717 1.59626 D32 -0.70687 0.00002 0.00000 0.10521 0.10607 -0.60080 D33 -2.73284 0.00007 0.00000 0.11168 0.11161 -2.62123 D34 -0.58968 0.00034 0.00000 -0.01770 -0.01675 -0.60644 D35 2.71570 0.00043 0.00000 -0.00218 -0.00107 2.71463 D36 1.15146 0.00014 0.00000 -0.00784 -0.00938 1.14208 D37 -1.82635 0.00022 0.00000 0.00768 0.00631 -1.82004 D38 2.94594 -0.00015 0.00000 0.00351 0.00354 2.94948 D39 -0.03186 -0.00007 0.00000 0.01903 0.01923 -0.01263 D40 1.18215 0.00016 0.00000 -0.07534 -0.07517 1.10698 D41 3.12437 0.00004 0.00000 -0.07754 -0.07758 3.04679 D42 -1.04613 -0.00001 0.00000 -0.08156 -0.08105 -1.12718 D43 -0.91853 0.00013 0.00000 -0.08086 -0.08026 -0.99880 D44 1.02369 0.00001 0.00000 -0.08306 -0.08268 0.94102 D45 3.13637 -0.00004 0.00000 -0.08708 -0.08614 3.05023 D46 -3.04412 -0.00007 0.00000 -0.08043 -0.08037 -3.12449 D47 -1.10189 -0.00019 0.00000 -0.08263 -0.08279 -1.18468 D48 1.01079 -0.00024 0.00000 -0.08665 -0.08625 0.92453 D49 -0.03186 0.00010 0.00000 0.03686 0.03704 0.00518 D50 -3.00330 0.00004 0.00000 0.03930 0.03962 -2.96367 D51 2.94750 0.00001 0.00000 0.01977 0.01963 2.96713 D52 -0.02395 -0.00004 0.00000 0.02222 0.02222 -0.00173 D53 0.56321 -0.00049 0.00000 0.02880 0.02768 0.59089 D54 -1.14916 -0.00029 0.00000 -0.00485 -0.00294 -1.15209 D55 -2.95146 -0.00002 0.00000 -0.00687 -0.00698 -2.95844 D56 -2.74969 -0.00043 0.00000 0.02775 0.02650 -2.72319 D57 1.82113 -0.00023 0.00000 -0.00590 -0.00412 1.81701 D58 0.01883 0.00004 0.00000 -0.00793 -0.00816 0.01066 D59 -1.03253 -0.00019 0.00000 -0.07044 -0.07057 -1.10311 D60 -2.99654 -0.00003 0.00000 -0.05131 -0.05113 -3.04767 D61 1.18696 0.00010 0.00000 -0.05499 -0.05522 1.13174 D62 1.08762 -0.00022 0.00000 -0.08055 -0.08100 1.00662 D63 -0.87639 -0.00006 0.00000 -0.06142 -0.06156 -0.93794 D64 -2.97607 0.00008 0.00000 -0.06509 -0.06565 -3.04172 D65 -3.07582 -0.00013 0.00000 -0.07706 -0.07709 3.13027 D66 1.24336 0.00003 0.00000 -0.05793 -0.05765 1.18571 D67 -0.85632 0.00017 0.00000 -0.06161 -0.06174 -0.91807 D68 -0.09831 0.00020 0.00000 0.09393 0.09506 -0.00325 D69 -1.93806 0.00038 0.00000 0.09221 0.09189 -1.84617 D70 1.69705 -0.00033 0.00000 0.09133 0.09006 1.78711 D71 1.81493 0.00004 0.00000 0.03742 0.03907 1.85400 D72 -0.02482 0.00021 0.00000 0.03570 0.03589 0.01108 D73 -2.67289 -0.00050 0.00000 0.03482 0.03406 -2.63883 D74 -1.81364 0.00037 0.00000 0.01128 0.01430 -1.79935 D75 2.62979 0.00055 0.00000 0.00957 0.01112 2.64091 D76 -0.01828 -0.00016 0.00000 0.00869 0.00929 -0.00899 D77 2.01131 -0.00080 0.00000 -0.09087 -0.09157 1.91974 D78 -1.13550 -0.00045 0.00000 -0.06434 -0.06495 -1.20045 D79 0.05069 -0.00044 0.00000 -0.08246 -0.08236 -0.03168 D80 -3.09613 -0.00010 0.00000 -0.05592 -0.05574 3.13132 D81 -2.64014 -0.00091 0.00000 -0.05834 -0.05816 -2.69829 D82 0.49624 -0.00056 0.00000 -0.03181 -0.03153 0.46471 D83 -0.76793 0.00056 0.00000 0.08971 0.09183 -0.67609 D84 1.12316 0.00020 0.00000 0.14891 0.14875 1.27191 D85 -2.56316 0.00062 0.00000 0.12080 0.12143 -2.44174 D86 -1.96317 0.00003 0.00000 0.02327 0.02413 -1.93904 D87 1.17688 0.00002 0.00000 0.07412 0.07483 1.25171 D88 -0.00877 0.00010 0.00000 0.02215 0.02173 0.01297 D89 3.13128 0.00010 0.00000 0.07301 0.07243 -3.07947 D90 2.66886 0.00087 0.00000 0.02674 0.02717 2.69603 D91 -0.47427 0.00086 0.00000 0.07759 0.07787 -0.39640 D92 0.58204 0.00000 0.00000 0.08779 0.08616 0.66820 D93 -1.37287 0.00019 0.00000 0.09047 0.09170 -1.28117 D94 2.32343 -0.00058 0.00000 0.08869 0.08912 2.41254 D95 0.04065 -0.00040 0.00000 -0.07397 -0.07355 -0.03290 D96 -3.09973 -0.00040 0.00000 -0.11420 -0.11368 3.06978 D97 -0.05606 0.00053 0.00000 0.09599 0.09591 0.03985 D98 3.08965 0.00026 0.00000 0.07503 0.07483 -3.11870 D99 0.54099 -0.00015 0.00000 -0.19612 -0.19388 0.34710 D100 -0.17594 -0.00067 0.00000 -0.15449 -0.15389 -0.32983 Item Value Threshold Converged? Maximum Force 0.002976 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.309106 0.001800 NO RMS Displacement 0.068548 0.001200 NO Predicted change in Energy=-7.701712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.372175 -0.761100 -0.576289 2 6 0 2.377499 0.766258 -0.569414 3 6 0 1.292471 1.357521 0.256750 4 6 0 0.871574 0.699020 1.410489 5 6 0 0.870376 -0.696112 1.410259 6 6 0 1.295488 -1.354683 0.260193 7 6 0 -0.307859 -0.710691 -1.008203 8 6 0 -0.305474 0.701276 -1.011269 9 6 0 -1.456275 1.138518 -0.177894 10 6 0 -1.468631 -1.141037 -0.186221 11 8 0 -2.116553 0.000114 0.322900 12 8 0 -1.939772 -2.219885 0.137383 13 8 0 -1.947706 2.218364 0.110675 14 1 0 3.355810 -1.137751 -0.176145 15 1 0 2.292760 -1.145001 -1.628904 16 1 0 3.355814 1.133528 -0.146685 17 1 0 2.320288 1.159958 -1.619914 18 1 0 1.137241 2.444018 0.153370 19 1 0 0.393496 1.258626 2.229245 20 1 0 0.393011 -1.255792 2.229209 21 1 0 1.145646 -2.441922 0.161407 22 1 0 0.069302 -1.356546 -1.803797 23 1 0 0.080946 1.343832 -1.806092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527383 0.000000 3 C 2.519578 1.486414 0.000000 4 C 2.886355 2.488444 1.393518 0.000000 5 C 2.491184 2.886010 2.392939 1.395133 0.000000 6 C 1.487044 2.521386 2.712208 2.391774 1.391793 7 C 2.715083 3.095975 2.904938 3.037832 2.690243 8 C 3.081811 2.719891 2.142885 2.692649 3.033004 9 C 4.292353 3.871652 2.791501 2.852191 3.361755 10 C 3.879213 4.310142 3.750026 3.378143 2.866646 11 O 4.640762 4.645397 3.669929 3.255798 3.254047 12 O 4.607632 5.296739 4.822808 4.247879 3.440789 13 O 5.292495 4.612866 3.355762 3.456337 4.257309 14 H 1.126729 2.176466 3.266673 3.473121 2.981460 15 H 1.123247 2.186918 3.289207 3.828589 3.385438 16 H 2.177549 1.127247 2.114312 2.963957 3.456741 17 H 2.186849 1.123309 2.148792 3.390366 3.837863 18 H 3.511445 2.208061 1.102387 2.167013 3.392845 19 H 3.983150 3.465716 2.169948 1.100944 2.172361 20 H 3.468808 3.982357 3.395442 2.172697 1.100817 21 H 2.207653 3.513400 3.803474 3.391289 2.164084 22 H 2.676669 3.370129 3.620519 3.898798 3.377580 23 H 3.345577 2.671539 2.392341 3.374503 3.889664 6 7 8 9 10 6 C 0.000000 7 C 2.143426 0.000000 8 C 2.899424 1.411973 0.000000 9 C 3.739006 2.329774 1.486619 0.000000 10 C 2.808074 1.486016 2.329754 2.279604 0.000000 11 O 3.671707 2.355516 2.356192 1.408093 1.407563 12 O 3.351203 2.500635 3.538857 3.407644 1.220904 13 O 4.827766 3.538412 2.501448 1.221002 3.406353 14 H 2.117163 3.781160 4.181442 5.323304 4.824453 15 H 2.146440 2.708711 3.246696 4.623327 4.028574 16 H 3.256023 4.191164 3.786737 4.812192 5.333899 17 H 3.302792 3.283394 2.734130 4.042562 4.658966 18 H 3.803495 3.659202 2.544594 2.922395 4.445054 19 H 3.394133 3.853723 3.361566 3.038156 3.880770 20 H 2.168241 3.356961 3.849505 3.866098 3.051750 21 H 1.101953 2.545157 3.655217 4.438993 2.940678 22 H 2.400747 1.091947 2.236781 3.346086 2.242373 23 H 3.609242 2.238049 1.092677 2.248607 3.346602 11 12 13 14 15 11 O 0.000000 12 O 2.234740 0.000000 13 O 2.234767 4.438337 0.000000 14 H 5.611644 5.414103 6.282759 0.000000 15 H 4.956095 4.710571 5.685061 1.800176 0.000000 16 H 5.608203 6.274496 5.419449 2.271469 2.918690 17 H 4.980495 5.714853 4.725562 2.904521 2.305141 18 H 4.072909 5.587509 3.093484 4.226073 4.170465 19 H 3.393870 4.681887 3.300101 4.505977 4.926453 20 H 3.392525 3.278275 4.694348 3.818094 4.301901 21 H 4.078181 3.093490 5.593717 2.588365 2.490600 22 H 3.337863 2.924024 4.529184 3.673997 2.240336 23 H 3.341735 4.534366 2.924762 4.420375 3.334338 16 17 18 19 20 16 H 0.000000 17 H 1.800949 0.000000 18 H 2.594124 2.488563 0.000000 19 H 3.799476 4.305611 2.503511 0.000000 20 H 4.486861 4.936192 4.307154 2.514418 0.000000 21 H 4.214689 4.186458 4.885953 4.305315 2.499833 22 H 4.443832 3.381352 4.406277 4.817640 4.047230 23 H 3.677311 2.254579 2.483075 4.048319 4.810310 21 22 23 21 H 0.000000 22 H 2.489695 0.000000 23 H 4.397337 2.700404 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.392275 0.763981 -0.506288 2 6 0 -2.400381 -0.763332 -0.494071 3 6 0 -1.288324 -1.354135 0.295680 4 6 0 -0.826071 -0.692706 1.431782 5 6 0 -0.822118 0.702412 1.426796 6 6 0 -1.285846 1.358066 0.290063 7 6 0 0.270927 0.706522 -1.031383 8 6 0 0.265640 -0.705440 -1.029593 9 6 0 1.443986 -1.142337 -0.235453 10 6 0 1.460559 1.137147 -0.251908 11 8 0 2.123612 -0.003671 0.238122 12 8 0 1.944856 2.216069 0.051394 13 8 0 1.943059 -2.222252 0.039419 14 1 0 -3.360581 1.144015 -0.073303 15 1 0 -2.348925 1.144231 -1.562325 16 1 0 -3.364055 -1.127148 -0.036188 17 1 0 -2.380688 -1.160623 -1.544593 18 1 0 -1.138954 -2.441290 0.190612 19 1 0 -0.320789 -1.250603 2.235223 20 1 0 -0.315324 1.263795 2.226675 21 1 0 -1.137393 2.444656 0.182431 22 1 0 -0.132520 1.350531 -1.815494 23 1 0 -0.149586 -1.349809 -1.808258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2600166 0.8690567 0.6565509 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 469.6001244474 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 -0.015883 -0.005110 0.002029 Ang= -1.93 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) = -0.513237937205E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-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 0.003300455 0.002731180 -0.002084129 2 6 0.003501870 -0.002903641 -0.002250930 3 6 -0.002738881 0.001297777 -0.003411442 4 6 -0.002522593 -0.002437344 0.004225394 5 6 -0.001602836 0.003455424 0.005648789 6 6 -0.002578191 -0.001937548 -0.005172051 7 6 0.002910605 -0.001767565 -0.000501546 8 6 0.004690851 0.002374926 0.002261545 9 6 -0.003725873 0.000993214 -0.003074165 10 6 0.000694661 -0.001248312 0.003570674 11 8 -0.002969835 0.000316144 0.001016040 12 8 -0.000736257 0.000188563 -0.000695321 13 8 0.001114762 -0.000303280 0.001465405 14 1 -0.000014381 0.000862807 -0.000225931 15 1 0.000217271 0.001060076 0.000144753 16 1 -0.000062049 -0.001028828 -0.000504469 17 1 0.000000883 -0.001064039 0.000354835 18 1 0.000003839 0.000340326 0.000348555 19 1 0.000326359 -0.000369322 0.000395876 20 1 0.000223555 0.000389505 0.000517983 21 1 -0.000052801 -0.000712925 0.000118976 22 1 0.000456616 0.000026391 -0.001261740 23 1 -0.000438032 -0.000263531 -0.000887102 ------------------------------------------------------------------- Cartesian Forces: Max 0.005648789 RMS 0.002051028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006436909 RMS 0.000955940 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 4 5 6 7 8 9 11 12 13 15 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06794 0.00065 0.00465 0.01086 0.01183 Eigenvalues --- 0.01365 0.01716 0.01765 0.01970 0.02091 Eigenvalues --- 0.02534 0.02989 0.03363 0.03396 0.03472 Eigenvalues --- 0.03719 0.03761 0.04450 0.04782 0.04848 Eigenvalues --- 0.05472 0.05956 0.06109 0.06868 0.06957 Eigenvalues --- 0.07322 0.07840 0.08004 0.09125 0.09269 Eigenvalues --- 0.09431 0.10753 0.11271 0.14024 0.15637 Eigenvalues --- 0.15786 0.17302 0.21193 0.23011 0.23986 Eigenvalues --- 0.24333 0.24984 0.27329 0.30448 0.30560 Eigenvalues --- 0.31027 0.32644 0.32715 0.32744 0.32903 Eigenvalues --- 0.33343 0.33374 0.33606 0.34591 0.34795 Eigenvalues --- 0.35167 0.37971 0.41493 0.44747 0.56796 Eigenvalues --- 0.60250 0.99590 1.046281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D75 R17 R13 1 0.53912 0.53790 0.14177 -0.14126 -0.13190 R8 D73 D81 D91 D53 1 -0.13025 -0.12956 -0.12113 0.11823 -0.11503 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.07556 -0.00342 -0.00449 -0.06794 2 R2 -0.06393 -0.02794 0.00007 0.00065 3 R3 0.07083 0.00452 0.00051 0.00465 4 R4 0.06862 0.00564 -0.00012 0.01086 5 R5 -0.06515 -0.02966 -0.00033 0.01183 6 R6 0.07208 0.00352 -0.00073 0.01365 7 R7 0.06900 0.00312 0.00013 0.01716 8 R8 0.01707 -0.13025 0.00049 0.01765 9 R9 -0.38179 0.53790 -0.00033 0.01970 10 R10 0.03901 -0.00354 0.00015 0.02091 11 R11 -0.02869 0.10907 -0.00042 0.02534 12 R12 0.03486 0.00077 0.00052 0.02989 13 R13 0.01291 -0.13190 -0.00123 0.03363 14 R14 0.03455 0.00073 0.00012 0.03396 15 R15 -0.38105 0.53912 -0.00066 0.03472 16 R16 0.03798 -0.00382 0.00027 0.03719 17 R17 0.05937 -0.14126 0.00025 0.03761 18 R18 0.01868 -0.00594 -0.00024 0.04450 19 R19 0.02907 -0.00958 0.00021 0.04782 20 R20 0.01977 -0.00465 0.00015 0.04848 21 R21 0.03058 -0.00488 -0.00099 0.05472 22 R22 0.02109 -0.01295 0.00062 0.05956 23 R23 0.04792 -0.00864 -0.00015 0.06109 24 R24 0.01985 -0.01243 -0.00012 0.06868 25 R25 0.04768 -0.00883 -0.00135 0.06957 26 R26 -0.24918 0.04540 0.00039 0.07322 27 R27 -0.21299 0.05053 0.00062 0.07840 28 A1 0.01427 0.01613 0.00014 0.08004 29 A2 -0.00085 -0.00964 0.00005 0.09125 30 A3 -0.02103 0.00036 -0.00056 0.09269 31 A4 0.01088 -0.02372 -0.00004 0.09431 32 A5 -0.01713 0.01221 0.00122 0.10753 33 A6 0.01509 0.00302 0.00012 0.11271 34 A7 0.01179 0.01980 0.00015 0.14024 35 A8 0.00050 -0.01247 -0.00005 0.15637 36 A9 -0.02126 -0.00039 0.00117 0.15786 37 A10 0.00639 -0.02713 0.00047 0.17302 38 A11 -0.01155 0.01017 -0.00227 0.21193 39 A12 0.01548 0.00836 0.00008 0.23011 40 A13 -0.01012 0.02442 0.00002 0.23986 41 A14 0.03506 -0.06155 -0.00032 0.24333 42 A15 -0.00882 0.00023 -0.00008 0.24984 43 A16 -0.03782 -0.02716 0.00494 0.27329 44 A17 0.01975 0.02426 -0.00032 0.30448 45 A18 0.00179 -0.03369 -0.00192 0.30560 46 A19 -0.00984 0.01753 -0.00053 0.31027 47 A20 0.00552 0.01448 0.00004 0.32644 48 A21 0.02137 -0.03157 -0.00184 0.32715 49 A22 -0.00957 0.01746 -0.00017 0.32744 50 A23 0.02213 -0.03064 -0.00087 0.32903 51 A24 0.00513 0.01446 -0.00042 0.33343 52 A25 -0.00341 0.02582 -0.00028 0.33374 53 A26 0.02904 -0.06228 -0.00119 0.33606 54 A27 -0.01041 -0.00227 -0.00230 0.34591 55 A28 -0.04001 -0.03022 -0.00010 0.34795 56 A29 0.01769 0.02368 -0.00115 0.35167 57 A30 0.00223 -0.02753 0.00331 0.37971 58 A31 0.01070 -0.01272 -0.00667 0.41493 59 A32 0.05912 -0.02421 0.00017 0.44747 60 A33 0.01815 -0.08600 0.00002 0.56796 61 A34 -0.01502 0.01737 0.00560 0.60250 62 A35 -0.02555 0.03782 0.00022 0.99590 63 A36 -0.00239 0.01032 0.00006 1.04628 64 A37 0.01846 -0.01818 0.000001000.00000 65 A38 0.03970 -0.03344 0.000001000.00000 66 A39 0.00769 -0.07926 0.000001000.00000 67 A40 -0.01520 0.01640 0.000001000.00000 68 A41 -0.02396 0.03868 0.000001000.00000 69 A42 0.00886 0.01152 0.000001000.00000 70 A43 0.03184 -0.00568 0.000001000.00000 71 A44 0.09189 0.00626 0.000001000.00000 72 A45 -0.12642 -0.00082 0.000001000.00000 73 A46 0.03303 -0.00583 0.000001000.00000 74 A47 0.09190 0.00689 0.000001000.00000 75 A48 -0.12513 -0.00124 0.000001000.00000 76 A49 -0.02783 -0.02106 0.000001000.00000 77 A50 -0.02552 0.05830 0.000001000.00000 78 A51 -0.05084 0.06169 0.000001000.00000 79 A52 -0.01075 0.05840 0.000001000.00000 80 A53 0.00711 0.05336 0.000001000.00000 81 D1 -0.02002 -0.00193 0.000001000.00000 82 D2 -0.00393 -0.03219 0.000001000.00000 83 D3 0.00288 -0.02960 0.000001000.00000 84 D4 -0.04255 0.02447 0.000001000.00000 85 D5 -0.02646 -0.00579 0.000001000.00000 86 D6 -0.01965 -0.00320 0.000001000.00000 87 D7 -0.04826 0.02625 0.000001000.00000 88 D8 -0.03217 -0.00401 0.000001000.00000 89 D9 -0.02536 -0.00142 0.000001000.00000 90 D10 0.00832 0.11055 0.000001000.00000 91 D11 -0.02173 0.04299 0.000001000.00000 92 D12 -0.00607 -0.02107 0.000001000.00000 93 D13 0.02373 0.09203 0.000001000.00000 94 D14 -0.00633 0.02447 0.000001000.00000 95 D15 0.00934 -0.03958 0.000001000.00000 96 D16 0.03867 0.08895 0.000001000.00000 97 D17 0.00861 0.02139 0.000001000.00000 98 D18 0.02428 -0.04267 0.000001000.00000 99 D19 -0.04909 0.02595 0.000001000.00000 100 D20 -0.05804 0.05562 0.000001000.00000 101 D21 -0.04562 0.03549 0.000001000.00000 102 D22 0.02518 -0.10771 0.000001000.00000 103 D23 0.05056 -0.04440 0.000001000.00000 104 D24 0.03192 0.02598 0.000001000.00000 105 D25 0.01288 -0.08564 0.000001000.00000 106 D26 0.03826 -0.02234 0.000001000.00000 107 D27 0.01962 0.04804 0.000001000.00000 108 D28 -0.00299 -0.08585 0.000001000.00000 109 D29 0.02239 -0.02254 0.000001000.00000 110 D30 0.00374 0.04784 0.000001000.00000 111 D31 0.02751 -0.02542 0.000001000.00000 112 D32 0.03593 -0.05790 0.000001000.00000 113 D33 0.02573 -0.03565 0.000001000.00000 114 D34 -0.01140 0.11406 0.000001000.00000 115 D35 -0.12004 0.11460 0.000001000.00000 116 D36 0.00481 0.03126 0.000001000.00000 117 D37 -0.10383 0.03181 0.000001000.00000 118 D38 -0.01148 -0.01922 0.000001000.00000 119 D39 -0.12012 -0.01868 0.000001000.00000 120 D40 -0.02810 0.01179 0.000001000.00000 121 D41 -0.02316 0.01077 0.000001000.00000 122 D42 -0.00970 0.00595 0.000001000.00000 123 D43 -0.01777 0.00378 0.000001000.00000 124 D44 -0.01283 0.00277 0.000001000.00000 125 D45 0.00063 -0.00205 0.000001000.00000 126 D46 -0.02946 -0.00699 0.000001000.00000 127 D47 -0.02452 -0.00800 0.000001000.00000 128 D48 -0.01106 -0.01282 0.000001000.00000 129 D49 0.00620 0.00056 0.000001000.00000 130 D50 -0.10949 -0.00929 0.000001000.00000 131 D51 0.11325 0.00494 0.000001000.00000 132 D52 -0.00244 -0.00491 0.000001000.00000 133 D53 -0.00838 -0.11503 0.000001000.00000 134 D54 -0.01761 -0.02945 0.000001000.00000 135 D55 -0.00001 0.01572 0.000001000.00000 136 D56 0.10890 -0.10983 0.000001000.00000 137 D57 0.09966 -0.02425 0.000001000.00000 138 D58 0.11727 0.02093 0.000001000.00000 139 D59 0.03379 -0.00727 0.000001000.00000 140 D60 0.02290 -0.01250 0.000001000.00000 141 D61 0.01608 -0.00371 0.000001000.00000 142 D62 0.02888 0.00186 0.000001000.00000 143 D63 0.01799 -0.00336 0.000001000.00000 144 D64 0.01116 0.00542 0.000001000.00000 145 D65 0.03805 0.01280 0.000001000.00000 146 D66 0.02715 0.00757 0.000001000.00000 147 D67 0.02033 0.01635 0.000001000.00000 148 D68 -0.00502 -0.00280 0.000001000.00000 149 D69 -0.05086 0.03538 0.000001000.00000 150 D70 0.00858 -0.10433 0.000001000.00000 151 D71 0.05968 -0.02803 0.000001000.00000 152 D72 0.01384 0.01015 0.000001000.00000 153 D73 0.07328 -0.12956 0.000001000.00000 154 D74 -0.02543 0.10360 0.000001000.00000 155 D75 -0.07127 0.14177 0.000001000.00000 156 D76 -0.01183 0.00207 0.000001000.00000 157 D77 0.12008 -0.00766 0.000001000.00000 158 D78 0.13443 0.00315 0.000001000.00000 159 D79 0.08951 0.01050 0.000001000.00000 160 D80 0.10386 0.02130 0.000001000.00000 161 D81 0.17631 -0.12113 0.000001000.00000 162 D82 0.19066 -0.11032 0.000001000.00000 163 D83 -0.04043 0.01146 0.000001000.00000 164 D84 -0.01988 -0.06127 0.000001000.00000 165 D85 -0.11951 0.08919 0.000001000.00000 166 D86 -0.14438 0.00039 0.000001000.00000 167 D87 -0.06736 0.00690 0.000001000.00000 168 D88 -0.11324 -0.02765 0.000001000.00000 169 D89 -0.03622 -0.02114 0.000001000.00000 170 D90 -0.17925 0.11172 0.000001000.00000 171 D91 -0.10223 0.11823 0.000001000.00000 172 D92 0.02834 -0.01512 0.000001000.00000 173 D93 0.00552 0.05920 0.000001000.00000 174 D94 0.07997 -0.10038 0.000001000.00000 175 D95 0.17027 0.03482 0.000001000.00000 176 D96 0.11530 0.02993 0.000001000.00000 177 D97 -0.16132 -0.02881 0.000001000.00000 178 D98 -0.17010 -0.03724 0.000001000.00000 179 D99 0.01592 0.06238 0.000001000.00000 180 D100 0.00874 -0.05499 0.000001000.00000 RFO step: Lambda0=2.948186358D-04 Lambda=-6.36611890D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01139243 RMS(Int)= 0.00014350 Iteration 2 RMS(Cart)= 0.00015522 RMS(Int)= 0.00004107 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88634 -0.00329 0.00000 -0.00876 -0.00873 2.87760 R2 2.81011 0.00375 0.00000 0.00701 0.00700 2.81711 R3 2.12921 -0.00038 0.00000 -0.00119 -0.00119 2.12802 R4 2.12263 -0.00068 0.00000 -0.00163 -0.00166 2.12097 R5 2.80892 0.00409 0.00000 0.00816 0.00818 2.81709 R6 2.13019 -0.00058 0.00000 -0.00216 -0.00216 2.12803 R7 2.12275 -0.00081 0.00000 -0.00215 -0.00213 2.12062 R8 2.63337 0.00490 0.00000 -0.00120 -0.00123 2.63214 R9 4.04947 -0.00112 0.00000 0.04260 0.04264 4.09210 R10 2.08321 0.00030 0.00000 -0.00011 -0.00011 2.08311 R11 2.63642 -0.00192 0.00000 0.00489 0.00485 2.64127 R12 2.08048 -0.00004 0.00000 -0.00057 -0.00057 2.07991 R13 2.63011 0.00644 0.00000 0.00224 0.00223 2.63234 R14 2.08024 0.00009 0.00000 -0.00030 -0.00030 2.07995 R15 4.05049 -0.00134 0.00000 0.04073 0.04074 4.09122 R16 2.08239 0.00070 0.00000 0.00075 0.00075 2.08314 R17 2.66824 0.00096 0.00000 -0.00756 -0.00758 2.66066 R18 2.80816 0.00309 0.00000 0.00681 0.00677 2.81493 R19 2.06348 0.00102 0.00000 0.00174 0.00175 2.06523 R20 2.80930 0.00244 0.00000 0.00545 0.00548 2.81478 R21 2.06486 0.00029 0.00000 0.00056 0.00053 2.06539 R22 2.66091 0.00156 0.00000 0.00215 0.00219 2.66310 R23 2.30736 -0.00037 0.00000 -0.00081 -0.00081 2.30655 R24 2.65991 0.00185 0.00000 0.00314 0.00314 2.66304 R25 2.30717 -0.00007 0.00000 -0.00062 -0.00062 2.30656 R26 4.23362 0.00003 0.00000 -0.01052 -0.01053 4.22309 R27 4.26054 0.00019 0.00000 -0.02678 -0.02678 4.23375 A1 1.98139 0.00002 0.00000 0.00086 0.00085 1.98224 A2 1.90672 -0.00047 0.00000 -0.00349 -0.00349 1.90323 A3 1.92435 -0.00016 0.00000 -0.00558 -0.00556 1.91879 A4 1.87432 0.00054 0.00000 0.00141 0.00140 1.87572 A5 1.91721 0.00004 0.00000 0.00499 0.00499 1.92219 A6 1.85488 0.00005 0.00000 0.00203 0.00200 1.85688 A7 1.97984 0.00031 0.00000 0.00233 0.00228 1.98211 A8 1.90765 -0.00059 0.00000 -0.00459 -0.00461 1.90304 A9 1.92420 -0.00020 0.00000 -0.00480 -0.00474 1.91945 A10 1.87076 0.00050 0.00000 0.00454 0.00458 1.87534 A11 1.92111 -0.00014 0.00000 0.00018 0.00017 1.92129 A12 1.85533 0.00012 0.00000 0.00259 0.00255 1.85788 A13 2.08597 0.00046 0.00000 0.00606 0.00602 2.09199 A14 1.66456 -0.00043 0.00000 -0.00950 -0.00948 1.65507 A15 2.02941 -0.00002 0.00000 0.00092 0.00089 2.03030 A16 1.69106 0.00057 0.00000 -0.00102 -0.00101 1.69005 A17 2.09537 -0.00054 0.00000 -0.00155 -0.00158 2.09379 A18 1.71261 0.00010 0.00000 -0.00306 -0.00305 1.70956 A19 2.06311 -0.00056 0.00000 0.00003 -0.00001 2.06310 A20 2.10213 0.00078 0.00000 0.00539 0.00539 2.10753 A21 2.10371 -0.00017 0.00000 -0.00386 -0.00387 2.09984 A22 2.06355 -0.00063 0.00000 0.00000 0.00000 2.06356 A23 2.10444 -0.00027 0.00000 -0.00481 -0.00481 2.09963 A24 2.10205 0.00090 0.00000 0.00510 0.00510 2.10715 A25 2.09104 0.00024 0.00000 0.00257 0.00256 2.09359 A26 1.65972 -0.00026 0.00000 -0.00602 -0.00603 1.65369 A27 2.02848 -0.00003 0.00000 0.00124 0.00123 2.02971 A28 1.68941 0.00036 0.00000 -0.00055 -0.00052 1.68889 A29 2.09371 -0.00030 0.00000 -0.00018 -0.00021 2.09350 A30 1.71295 0.00014 0.00000 -0.00267 -0.00267 1.71027 A31 1.87598 0.00019 0.00000 0.00087 0.00088 1.87686 A32 1.74160 -0.00001 0.00000 0.00066 0.00068 1.74228 A33 1.56588 0.00009 0.00000 -0.01596 -0.01594 1.54994 A34 1.86723 -0.00030 0.00000 0.00062 0.00055 1.86778 A35 2.20099 -0.00059 0.00000 0.00043 0.00034 2.20134 A36 2.09617 0.00080 0.00000 0.00737 0.00737 2.10355 A37 1.88201 -0.00007 0.00000 -0.00407 -0.00407 1.87794 A38 1.72689 0.00044 0.00000 0.01237 0.01239 1.73928 A39 1.55743 0.00035 0.00000 -0.00519 -0.00521 1.55222 A40 1.86669 -0.00001 0.00000 0.00108 0.00106 1.86774 A41 2.20214 -0.00058 0.00000 -0.00115 -0.00118 2.20096 A42 2.10433 0.00026 0.00000 -0.00079 -0.00075 2.10358 A43 1.90136 0.00059 0.00000 0.00130 0.00110 1.90246 A44 2.35205 -0.00008 0.00000 0.00046 0.00031 2.35236 A45 2.02887 -0.00047 0.00000 -0.00041 -0.00056 2.02831 A46 1.90166 0.00041 0.00000 0.00101 0.00073 1.90239 A47 2.35174 0.00010 0.00000 0.00075 0.00068 2.35242 A48 2.02962 -0.00048 0.00000 -0.00122 -0.00130 2.02832 A49 1.88700 -0.00066 0.00000 -0.00253 -0.00262 1.88438 A50 1.74731 0.00006 0.00000 0.00060 0.00056 1.74787 A51 1.72784 0.00024 0.00000 0.01499 0.01503 1.74286 A52 1.80295 0.00019 0.00000 0.01566 0.01567 1.81862 A53 1.81649 0.00006 0.00000 0.00674 0.00671 1.82320 D1 -0.01467 0.00004 0.00000 0.00617 0.00617 -0.00851 D2 2.07170 0.00047 0.00000 0.01024 0.01023 2.08193 D3 -2.17816 0.00015 0.00000 0.00792 0.00792 -2.17024 D4 -2.10593 -0.00033 0.00000 0.00628 0.00629 -2.09964 D5 -0.01955 0.00010 0.00000 0.01034 0.01035 -0.00921 D6 2.01376 -0.00021 0.00000 0.00803 0.00804 2.02180 D7 2.14495 -0.00002 0.00000 0.00907 0.00906 2.15401 D8 -2.05186 0.00041 0.00000 0.01314 0.01312 -2.03874 D9 -0.01854 0.00009 0.00000 0.01082 0.01081 -0.00773 D10 -0.55956 -0.00029 0.00000 0.00388 0.00388 -0.55568 D11 1.20036 0.00002 0.00000 0.00014 0.00015 1.20051 D12 2.97503 0.00003 0.00000 -0.00579 -0.00579 2.96925 D13 1.55002 -0.00050 0.00000 0.00100 0.00100 1.55102 D14 -2.97324 -0.00019 0.00000 -0.00274 -0.00274 -2.97598 D15 -1.19857 -0.00018 0.00000 -0.00866 -0.00867 -1.20724 D16 -2.72307 -0.00013 0.00000 0.00674 0.00672 -2.71635 D17 -0.96315 0.00018 0.00000 0.00300 0.00299 -0.96016 D18 0.81152 0.00019 0.00000 -0.00293 -0.00294 0.80858 D19 -1.61134 -0.00049 0.00000 -0.00043 -0.00039 -1.61173 D20 0.58503 -0.00055 0.00000 0.00028 0.00030 0.58532 D21 2.60744 0.00012 0.00000 0.00553 0.00555 2.61299 D22 0.58462 0.00040 0.00000 -0.01602 -0.01605 0.56857 D23 -1.17908 -0.00010 0.00000 -0.01042 -0.01041 -1.18949 D24 -2.95608 0.00001 0.00000 -0.00216 -0.00217 -2.95826 D25 -1.52270 0.00060 0.00000 -0.01483 -0.01484 -1.53754 D26 2.99678 0.00010 0.00000 -0.00923 -0.00920 2.98758 D27 1.21978 0.00021 0.00000 -0.00098 -0.00097 1.21881 D28 2.74979 0.00025 0.00000 -0.02048 -0.02048 2.72931 D29 0.98609 -0.00025 0.00000 -0.01488 -0.01484 0.97125 D30 -0.79091 -0.00014 0.00000 -0.00662 -0.00661 -0.79752 D31 1.59626 0.00054 0.00000 0.00220 0.00226 1.59852 D32 -0.60080 0.00039 0.00000 0.00252 0.00261 -0.59820 D33 -2.62123 -0.00020 0.00000 -0.00432 -0.00428 -2.62551 D34 -0.60644 0.00005 0.00000 0.01778 0.01778 -0.58866 D35 2.71463 -0.00022 0.00000 0.00848 0.00847 2.72310 D36 1.14208 0.00000 0.00000 0.00741 0.00739 1.14947 D37 -1.82004 -0.00028 0.00000 -0.00189 -0.00192 -1.82196 D38 2.94948 0.00033 0.00000 0.00274 0.00274 2.95223 D39 -0.01263 0.00005 0.00000 -0.00656 -0.00657 -0.01920 D40 1.10698 -0.00007 0.00000 0.00376 0.00375 1.11072 D41 3.04679 0.00008 0.00000 0.00876 0.00872 3.05551 D42 -1.12718 0.00044 0.00000 0.00802 0.00799 -1.11919 D43 -0.99880 -0.00056 0.00000 -0.00039 -0.00040 -0.99920 D44 0.94102 -0.00042 0.00000 0.00461 0.00457 0.94559 D45 3.05023 -0.00006 0.00000 0.00386 0.00384 3.05407 D46 -3.12449 -0.00016 0.00000 0.00216 0.00217 -3.12232 D47 -1.18468 -0.00002 0.00000 0.00716 0.00714 -1.17753 D48 0.92453 0.00034 0.00000 0.00641 0.00642 0.93095 D49 0.00518 -0.00018 0.00000 -0.00681 -0.00680 -0.00162 D50 -2.96367 -0.00029 0.00000 -0.00924 -0.00922 -2.97290 D51 2.96713 0.00020 0.00000 0.00349 0.00345 2.97058 D52 -0.00173 0.00009 0.00000 0.00106 0.00104 -0.00069 D53 0.59089 0.00025 0.00000 -0.00424 -0.00424 0.58666 D54 -1.15209 0.00029 0.00000 0.00259 0.00260 -1.14950 D55 -2.95844 -0.00001 0.00000 0.00614 0.00614 -2.95230 D56 -2.72319 0.00024 0.00000 -0.00282 -0.00283 -2.72602 D57 1.81701 0.00028 0.00000 0.00400 0.00401 1.82101 D58 0.01066 -0.00003 0.00000 0.00755 0.00755 0.01821 D59 -1.10311 0.00004 0.00000 0.00005 0.00005 -1.10306 D60 -3.04767 0.00031 0.00000 -0.00117 -0.00110 -3.04877 D61 1.13174 -0.00052 0.00000 -0.00560 -0.00559 1.12615 D62 1.00662 0.00029 0.00000 0.00142 0.00142 1.00804 D63 -0.93794 0.00057 0.00000 0.00020 0.00027 -0.93767 D64 -3.04172 -0.00027 0.00000 -0.00423 -0.00422 -3.04594 D65 3.13027 0.00010 0.00000 0.00050 0.00047 3.13075 D66 1.18571 0.00037 0.00000 -0.00072 -0.00068 1.18503 D67 -0.91807 -0.00046 0.00000 -0.00515 -0.00517 -0.92323 D68 -0.00325 -0.00013 0.00000 -0.00200 -0.00199 -0.00524 D69 -1.84617 -0.00059 0.00000 -0.01473 -0.01472 -1.86090 D70 1.78711 -0.00001 0.00000 -0.01282 -0.01282 1.77429 D71 1.85400 -0.00019 0.00000 -0.00063 -0.00063 1.85337 D72 0.01108 -0.00065 0.00000 -0.01336 -0.01336 -0.00229 D73 -2.63883 -0.00006 0.00000 -0.01145 -0.01146 -2.65029 D74 -1.79935 -0.00011 0.00000 0.01832 0.01830 -1.78104 D75 2.64091 -0.00057 0.00000 0.00559 0.00557 2.64648 D76 -0.00899 0.00001 0.00000 0.00750 0.00747 -0.00152 D77 1.91974 0.00074 0.00000 0.03167 0.03170 1.95144 D78 -1.20045 -0.00045 0.00000 -0.00186 -0.00185 -1.20229 D79 -0.03168 0.00063 0.00000 0.03027 0.03030 -0.00137 D80 3.13132 -0.00056 0.00000 -0.00326 -0.00325 3.12808 D81 -2.69829 0.00102 0.00000 0.01495 0.01496 -2.68333 D82 0.46471 -0.00017 0.00000 -0.01858 -0.01859 0.44612 D83 -0.67609 -0.00059 0.00000 -0.00397 -0.00406 -0.68016 D84 1.27191 -0.00045 0.00000 -0.01523 -0.01526 1.25665 D85 -2.44174 -0.00072 0.00000 0.00387 0.00386 -2.43788 D86 -1.93904 0.00037 0.00000 -0.00846 -0.00850 -1.94754 D87 1.25171 -0.00060 0.00000 -0.04497 -0.04500 1.20671 D88 0.01297 0.00046 0.00000 -0.00772 -0.00773 0.00524 D89 -3.07947 -0.00051 0.00000 -0.04423 -0.04422 -3.12369 D90 2.69603 -0.00036 0.00000 -0.00966 -0.00969 2.68635 D91 -0.39640 -0.00133 0.00000 -0.04617 -0.04618 -0.44258 D92 0.66820 0.00056 0.00000 0.00189 0.00186 0.67006 D93 -1.28117 0.00054 0.00000 0.01142 0.01139 -1.26978 D94 2.41254 0.00131 0.00000 0.01313 0.01311 2.42565 D95 -0.03290 -0.00006 0.00000 0.02683 0.02681 -0.00609 D96 3.06978 0.00071 0.00000 0.05574 0.05570 3.12548 D97 0.03985 -0.00035 0.00000 -0.03523 -0.03518 0.00466 D98 -3.11870 0.00059 0.00000 -0.00864 -0.00862 -3.12732 D99 0.34710 -0.00005 0.00000 0.01150 0.01154 0.35865 D100 -0.32983 0.00022 0.00000 -0.00898 -0.00899 -0.33882 Item Value Threshold Converged? Maximum Force 0.006437 0.000450 NO RMS Force 0.000956 0.000300 NO Maximum Displacement 0.068151 0.001800 NO RMS Displacement 0.011388 0.001200 NO Predicted change in Energy=-1.770534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.377970 -0.759631 -0.577071 2 6 0 2.379858 0.763122 -0.571971 3 6 0 1.301793 1.357670 0.268624 4 6 0 0.876942 0.698628 1.419817 5 6 0 0.879927 -0.699071 1.420079 6 6 0 1.305653 -1.357336 0.268635 7 6 0 -0.315157 -0.707101 -1.010943 8 6 0 -0.313570 0.700852 -1.015257 9 6 0 -1.477752 1.140513 -0.196694 10 6 0 -1.478492 -1.139185 -0.187013 11 8 0 -2.152617 0.002908 0.289520 12 8 0 -1.950723 -2.217618 0.135150 13 8 0 -1.950458 2.221907 0.114658 14 1 0 3.365562 -1.129680 -0.182318 15 1 0 2.295744 -1.138750 -1.630268 16 1 0 3.364743 1.127838 -0.165650 17 1 0 2.306747 1.150111 -1.622773 18 1 0 1.145447 2.444088 0.166707 19 1 0 0.400305 1.253267 2.242375 20 1 0 0.406163 -1.255241 2.243290 21 1 0 1.153538 -2.444509 0.168155 22 1 0 0.077814 -1.354301 -1.799029 23 1 0 0.082191 1.342037 -1.806971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522763 0.000000 3 C 2.521174 1.490742 0.000000 4 C 2.892606 2.496024 1.392868 0.000000 5 C 2.497280 2.890685 2.394577 1.397702 0.000000 6 C 1.490749 2.521285 2.715009 2.394995 1.392975 7 C 2.728358 3.101187 2.918064 3.050535 2.708903 8 C 3.093446 2.730373 2.165447 2.710519 3.052062 9 C 4.315301 3.894151 2.826579 2.890147 3.399510 10 C 3.894676 4.319008 3.764555 3.392275 2.887660 11 O 4.675325 4.675834 3.710629 3.307541 3.311685 12 O 4.622831 5.304599 4.835221 4.260346 3.459712 13 O 5.301259 4.620731 3.368642 3.466700 4.271687 14 H 1.126101 2.169363 3.263341 3.478904 2.988558 15 H 1.122371 2.178115 3.290265 3.833011 3.391529 16 H 2.169223 1.126105 2.120655 2.981121 3.467916 17 H 2.178459 1.122182 2.151836 3.391982 3.835914 18 H 3.512283 2.212479 1.102332 2.165413 3.394243 19 H 3.989009 3.475546 2.172389 1.100641 2.172057 20 H 3.476792 3.986847 3.395403 2.171944 1.100660 21 H 2.212105 3.512911 3.806394 3.394477 2.165348 22 H 2.671616 3.359846 3.623272 3.900525 3.381621 23 H 3.346680 2.672012 2.407440 3.384932 3.900814 6 7 8 9 10 6 C 0.000000 7 C 2.164983 0.000000 8 C 2.916574 1.407961 0.000000 9 C 3.768703 2.329872 1.489518 0.000000 10 C 2.829605 1.489598 2.329972 2.279719 0.000000 11 O 3.716226 2.360419 2.360437 1.409252 1.409222 12 O 3.370740 2.504050 3.538527 3.407472 1.220577 13 O 4.841173 3.538400 2.503941 1.220576 3.407448 14 H 2.120946 3.796430 4.192928 5.348987 4.844065 15 H 2.152648 2.717846 3.251291 4.635670 4.040772 16 H 3.256462 4.197998 3.799229 4.842611 5.347595 17 H 3.296500 3.270773 2.727081 4.044283 4.650840 18 H 3.806163 3.667453 2.562155 2.951701 4.455336 19 H 3.395667 3.865101 3.380377 3.080401 3.893024 20 H 2.172272 3.377985 3.868132 3.904138 3.077623 21 H 1.102352 2.562406 3.666902 4.461971 2.959324 22 H 2.404752 1.092874 2.234085 3.348336 2.250989 23 H 3.618234 2.233946 1.092957 2.251005 3.349098 11 12 13 14 15 11 O 0.000000 12 O 2.235023 0.000000 13 O 2.235039 4.439573 0.000000 14 H 5.652936 5.435741 6.291375 0.000000 15 H 4.977639 4.723678 5.689377 1.800320 0.000000 16 H 5.649240 6.287825 5.433868 2.257579 2.902634 17 H 4.985867 5.705957 4.721357 2.897145 2.288900 18 H 4.105078 5.596317 3.104304 4.221675 4.170015 19 H 3.448833 4.691991 3.315347 4.511133 4.930700 20 H 3.456517 3.305350 4.709065 3.828496 4.311442 21 H 4.115246 3.112717 5.604739 2.597048 2.498793 22 H 3.343483 2.932801 4.534904 3.670626 2.234761 23 H 3.344085 4.536046 2.932318 4.419209 3.329467 16 17 18 19 20 16 H 0.000000 17 H 1.800850 0.000000 18 H 2.601586 2.495041 0.000000 19 H 3.821284 4.310979 2.506330 0.000000 20 H 4.498361 4.934002 4.306248 2.508515 0.000000 21 H 4.214560 4.178350 4.888604 4.306194 2.505816 22 H 4.430897 3.357274 4.408142 4.820411 4.056841 23 H 3.676271 2.240405 2.498086 4.062792 4.822387 21 22 23 21 H 0.000000 22 H 2.493100 0.000000 23 H 4.403049 2.696354 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400913 0.756395 -0.519800 2 6 0 -2.401645 -0.766325 -0.508457 3 6 0 -1.299310 -1.356850 0.302991 4 6 0 -0.841754 -0.692882 1.438715 5 6 0 -0.845655 0.704804 1.433381 6 6 0 -1.304964 1.358131 0.292076 7 6 0 0.278562 0.703559 -1.031226 8 6 0 0.277783 -0.704401 -1.029769 9 6 0 1.465459 -1.140083 -0.243466 10 6 0 1.464970 1.139636 -0.243079 11 8 0 2.153361 -0.000136 0.218381 12 8 0 1.945614 2.219632 0.060894 13 8 0 1.947694 -2.219940 0.058467 14 1 0 -3.376911 1.127515 -0.098135 15 1 0 -2.349455 1.131256 -1.576469 16 1 0 -3.374116 -1.129915 -0.072320 17 1 0 -2.358722 -1.157562 -1.559354 18 1 0 -1.145260 -2.443590 0.201008 19 1 0 -0.341142 -1.243900 2.249380 20 1 0 -0.348632 1.264588 2.240266 21 1 0 -1.156541 2.444967 0.182816 22 1 0 -0.137481 1.347322 -1.810232 23 1 0 -0.140302 -1.349028 -1.807083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569891 0.8589771 0.6515990 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 468.6478883011 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000441 0.001947 -0.001055 Ang= 0.26 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) = -0.514984362870E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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 -0.000118416 -0.000194425 0.000123846 2 6 -0.000298182 0.000212991 0.000126032 3 6 0.000398309 -0.000109925 0.000294728 4 6 0.000006002 0.000081514 -0.000388448 5 6 0.000010229 -0.000168656 -0.000478970 6 6 0.000335203 0.000199883 0.000327310 7 6 -0.000460326 0.000205492 0.000131018 8 6 -0.000585550 -0.000187776 0.000025550 9 6 -0.000123164 -0.000276293 -0.000243006 10 6 -0.000161426 0.000278761 -0.000292143 11 8 0.000385040 -0.000005367 0.000032337 12 8 0.000078182 0.000093300 -0.000015701 13 8 0.000092302 -0.000076462 0.000024514 14 1 -0.000001956 -0.000049102 0.000067104 15 1 -0.000120517 -0.000060221 -0.000007178 16 1 0.000000767 0.000094152 0.000014738 17 1 -0.000044303 0.000006363 -0.000127060 18 1 0.000045385 -0.000030650 -0.000079595 19 1 -0.000001593 -0.000009732 -0.000016565 20 1 0.000023916 -0.000003995 -0.000009504 21 1 0.000037262 0.000031609 -0.000065596 22 1 0.000227150 -0.000105491 0.000227611 23 1 0.000275689 0.000074029 0.000328977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585550 RMS 0.000197546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491098 RMS 0.000087185 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 4 5 6 7 8 9 11 12 13 15 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07058 0.00136 0.00619 0.00981 0.01159 Eigenvalues --- 0.01328 0.01703 0.01735 0.01965 0.02072 Eigenvalues --- 0.02488 0.02972 0.03354 0.03380 0.03485 Eigenvalues --- 0.03654 0.03765 0.04442 0.04765 0.04806 Eigenvalues --- 0.05485 0.05939 0.06095 0.06931 0.06987 Eigenvalues --- 0.07334 0.07729 0.08005 0.09064 0.09244 Eigenvalues --- 0.09400 0.10805 0.11300 0.14060 0.15659 Eigenvalues --- 0.15798 0.17300 0.21227 0.22827 0.24034 Eigenvalues --- 0.24352 0.24998 0.27515 0.30432 0.30586 Eigenvalues --- 0.31031 0.32582 0.32739 0.32749 0.32887 Eigenvalues --- 0.33345 0.33374 0.33639 0.34634 0.34795 Eigenvalues --- 0.35248 0.38153 0.41697 0.44745 0.57188 Eigenvalues --- 0.61551 0.99590 1.050661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D75 R17 R13 1 0.53867 0.53672 0.13896 -0.13837 -0.13374 R8 D73 D82 D81 D34 1 -0.12989 -0.12819 -0.12496 -0.11915 0.11825 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.08317 0.00274 0.00045 -0.07058 2 R2 -0.05282 -0.03079 -0.00002 0.00136 3 R3 0.06680 0.00552 0.00004 0.00619 4 R4 0.06400 0.00577 -0.00011 0.00981 5 R5 -0.05256 -0.03168 -0.00003 0.01159 6 R6 0.06682 0.00449 -0.00009 0.01328 7 R7 0.06370 0.00489 -0.00003 0.01703 8 R8 0.01594 -0.12989 0.00006 0.01735 9 R9 -0.32135 0.53672 -0.00001 0.01965 10 R10 0.03762 -0.00326 -0.00003 0.02072 11 R11 -0.02222 0.11309 -0.00003 0.02488 12 R12 0.03286 0.00161 0.00002 0.02972 13 R13 0.01601 -0.13374 0.00002 0.03354 14 R14 0.03290 0.00158 -0.00004 0.03380 15 R15 -0.32315 0.53867 0.00006 0.03485 16 R16 0.03767 -0.00366 0.00009 0.03654 17 R17 0.04873 -0.13837 -0.00013 0.03765 18 R18 0.02622 -0.00357 0.00002 0.04442 19 R19 0.03036 -0.00839 -0.00012 0.04765 20 R20 0.02597 -0.00212 -0.00003 0.04806 21 R21 0.03045 -0.00514 0.00005 0.05485 22 R22 0.02315 -0.01272 0.00008 0.05939 23 R23 0.04522 -0.00771 0.00000 0.06095 24 R24 0.02299 -0.01232 0.00002 0.06931 25 R25 0.04522 -0.00802 0.00014 0.06987 26 R26 -0.25138 0.02988 -0.00004 0.07334 27 R27 -0.23620 0.02718 -0.00020 0.07729 28 A1 0.01462 0.01664 -0.00005 0.08005 29 A2 -0.00520 -0.00911 -0.00011 0.09064 30 A3 -0.02654 0.00169 0.00007 0.09244 31 A4 0.01239 -0.02473 -0.00026 0.09400 32 A5 -0.01084 0.00885 0.00005 0.10805 33 A6 0.01694 0.00515 0.00003 0.11300 34 A7 0.01412 0.01872 0.00003 0.14060 35 A8 -0.00535 -0.01168 -0.00002 0.15659 36 A9 -0.02583 0.00100 -0.00003 0.15798 37 A10 0.01184 -0.02678 -0.00005 0.17300 38 A11 -0.01140 0.00898 0.00004 0.21227 39 A12 0.01810 0.00828 -0.00009 0.22827 40 A13 -0.00316 0.02502 -0.00003 0.24034 41 A14 0.02335 -0.06171 0.00014 0.24352 42 A15 -0.00744 -0.00262 0.00000 0.24998 43 A16 -0.03697 -0.03021 0.00035 0.27515 44 A17 0.01669 0.02482 0.00006 0.30432 45 A18 -0.00124 -0.03063 0.00011 0.30586 46 A19 -0.00965 0.01752 0.00000 0.31031 47 A20 0.01129 0.01455 0.00005 0.32582 48 A21 0.01578 -0.03134 0.00008 0.32739 49 A22 -0.00926 0.01723 0.00009 0.32749 50 A23 0.01567 -0.03000 0.00007 0.32887 51 A24 0.01091 0.01410 0.00005 0.33345 52 A25 -0.00092 0.02555 0.00000 0.33374 53 A26 0.02166 -0.06106 0.00008 0.33639 54 A27 -0.00855 -0.00429 0.00015 0.34634 55 A28 -0.03855 -0.03172 0.00000 0.34795 56 A29 0.01642 0.02394 0.00014 0.35248 57 A30 -0.00021 -0.02500 -0.00020 0.38153 58 A31 0.01155 -0.01226 0.00041 0.41697 59 A32 0.05879 -0.01601 0.00000 0.44745 60 A33 -0.00063 -0.09186 -0.00013 0.57188 61 A34 -0.01441 0.01610 -0.00064 0.61551 62 A35 -0.02466 0.03508 -0.00001 0.99590 63 A36 0.00768 0.01147 -0.00023 1.05066 64 A37 0.01273 -0.01779 0.000001000.00000 65 A38 0.05437 -0.02191 0.000001000.00000 66 A39 0.00254 -0.08521 0.000001000.00000 67 A40 -0.01419 0.01577 0.000001000.00000 68 A41 -0.02513 0.03595 0.000001000.00000 69 A42 0.00763 0.01298 0.000001000.00000 70 A43 0.03100 -0.00511 0.000001000.00000 71 A44 0.09022 0.00567 0.000001000.00000 72 A45 -0.12149 -0.00058 0.000001000.00000 73 A46 0.03092 -0.00481 0.000001000.00000 74 A47 0.09025 0.00591 0.000001000.00000 75 A48 -0.12142 -0.00115 0.000001000.00000 76 A49 -0.03210 -0.02174 0.000001000.00000 77 A50 -0.02478 0.05844 0.000001000.00000 78 A51 -0.03171 0.06410 0.000001000.00000 79 A52 0.00761 0.06676 0.000001000.00000 80 A53 0.01415 0.06057 0.000001000.00000 81 D1 -0.01176 0.00294 0.000001000.00000 82 D2 0.00865 -0.02710 0.000001000.00000 83 D3 0.01276 -0.02330 0.000001000.00000 84 D4 -0.03330 0.02992 0.000001000.00000 85 D5 -0.01289 -0.00012 0.000001000.00000 86 D6 -0.00878 0.00368 0.000001000.00000 87 D7 -0.03574 0.02801 0.000001000.00000 88 D8 -0.01533 -0.00203 0.000001000.00000 89 D9 -0.01122 0.00177 0.000001000.00000 90 D10 0.01111 0.10815 0.000001000.00000 91 D11 -0.02114 0.03921 0.000001000.00000 92 D12 -0.01168 -0.02163 0.000001000.00000 93 D13 0.02231 0.08993 0.000001000.00000 94 D14 -0.00995 0.02098 0.000001000.00000 95 D15 -0.00048 -0.03986 0.000001000.00000 96 D16 0.04363 0.08691 0.000001000.00000 97 D17 0.01138 0.01797 0.000001000.00000 98 D18 0.02084 -0.04287 0.000001000.00000 99 D19 -0.04788 0.03071 0.000001000.00000 100 D20 -0.05585 0.05955 0.000001000.00000 101 D21 -0.03737 0.03772 0.000001000.00000 102 D22 0.00647 -0.11436 0.000001000.00000 103 D23 0.03630 -0.04686 0.000001000.00000 104 D24 0.02690 0.02045 0.000001000.00000 105 D25 -0.00383 -0.09279 0.000001000.00000 106 D26 0.02600 -0.02529 0.000001000.00000 107 D27 0.01660 0.04203 0.000001000.00000 108 D28 -0.02591 -0.09243 0.000001000.00000 109 D29 0.00392 -0.02493 0.000001000.00000 110 D30 -0.00548 0.04239 0.000001000.00000 111 D31 0.02944 -0.02500 0.000001000.00000 112 D32 0.03792 -0.05611 0.000001000.00000 113 D33 0.01975 -0.03364 0.000001000.00000 114 D34 0.00874 0.11825 0.000001000.00000 115 D35 -0.10831 0.11652 0.000001000.00000 116 D36 0.01318 0.03310 0.000001000.00000 117 D37 -0.10388 0.03136 0.000001000.00000 118 D38 -0.00691 -0.01545 0.000001000.00000 119 D39 -0.12396 -0.01719 0.000001000.00000 120 D40 -0.02242 0.01093 0.000001000.00000 121 D41 -0.01187 0.01377 0.000001000.00000 122 D42 0.00071 0.00930 0.000001000.00000 123 D43 -0.01735 0.00224 0.000001000.00000 124 D44 -0.00679 0.00508 0.000001000.00000 125 D45 0.00579 0.00061 0.000001000.00000 126 D46 -0.02554 -0.00931 0.000001000.00000 127 D47 -0.01499 -0.00647 0.000001000.00000 128 D48 -0.00241 -0.01095 0.000001000.00000 129 D49 -0.00229 -0.00077 0.000001000.00000 130 D50 -0.11708 -0.01102 0.000001000.00000 131 D51 0.11380 0.00557 0.000001000.00000 132 D52 -0.00100 -0.00468 0.000001000.00000 133 D53 -0.01130 -0.11492 0.000001000.00000 134 D54 -0.01325 -0.02959 0.000001000.00000 135 D55 0.00667 0.01346 0.000001000.00000 136 D56 0.10448 -0.10910 0.000001000.00000 137 D57 0.10254 -0.02377 0.000001000.00000 138 D58 0.12246 0.01928 0.000001000.00000 139 D59 0.03261 -0.00712 0.000001000.00000 140 D60 0.02081 -0.01439 0.000001000.00000 141 D61 0.00847 -0.00742 0.000001000.00000 142 D62 0.02926 0.00214 0.000001000.00000 143 D63 0.01746 -0.00513 0.000001000.00000 144 D64 0.00512 0.00184 0.000001000.00000 145 D65 0.03703 0.01372 0.000001000.00000 146 D66 0.02524 0.00645 0.000001000.00000 147 D67 0.01290 0.01342 0.000001000.00000 148 D68 -0.00730 -0.00152 0.000001000.00000 149 D69 -0.06785 0.02387 0.000001000.00000 150 D70 -0.00562 -0.11186 0.000001000.00000 151 D71 0.05767 -0.01786 0.000001000.00000 152 D72 -0.00288 0.00753 0.000001000.00000 153 D73 0.05936 -0.12819 0.000001000.00000 154 D74 -0.00413 0.11356 0.000001000.00000 155 D75 -0.06468 0.13896 0.000001000.00000 156 D76 -0.00244 0.00323 0.000001000.00000 157 D77 0.15540 -0.00346 0.000001000.00000 158 D78 0.12703 -0.00927 0.000001000.00000 159 D79 0.12379 0.01132 0.000001000.00000 160 D80 0.09542 0.00550 0.000001000.00000 161 D81 0.19190 -0.11915 0.000001000.00000 162 D82 0.16353 -0.12496 0.000001000.00000 163 D83 -0.04374 0.01335 0.000001000.00000 164 D84 -0.03597 -0.06419 0.000001000.00000 165 D85 -0.11251 0.08571 0.000001000.00000 166 D86 -0.15000 -0.00077 0.000001000.00000 167 D87 -0.12109 0.00089 0.000001000.00000 168 D88 -0.11883 -0.02405 0.000001000.00000 169 D89 -0.08992 -0.02239 0.000001000.00000 170 D90 -0.18754 0.11030 0.000001000.00000 171 D91 -0.15863 0.11196 0.000001000.00000 172 D92 0.02941 -0.01418 0.000001000.00000 173 D93 0.01793 0.06493 0.000001000.00000 174 D94 0.09493 -0.08933 0.000001000.00000 175 D95 0.19645 0.03125 0.000001000.00000 176 D96 0.17507 0.03000 0.000001000.00000 177 D97 -0.19829 -0.02648 0.000001000.00000 178 D98 -0.17728 -0.02194 0.000001000.00000 179 D99 0.02836 0.05754 0.000001000.00000 180 D100 -0.00150 -0.05669 0.000001000.00000 RFO step: Lambda0=2.820701540D-06 Lambda=-7.82844940D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00154621 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87760 0.00019 0.00000 0.00068 0.00068 2.87828 R2 2.81711 -0.00029 0.00000 -0.00068 -0.00068 2.81643 R3 2.12802 0.00004 0.00000 0.00011 0.00011 2.12813 R4 2.12097 0.00001 0.00000 0.00017 0.00017 2.12115 R5 2.81709 -0.00029 0.00000 -0.00069 -0.00069 2.81640 R6 2.12803 0.00004 0.00000 0.00010 0.00010 2.12813 R7 2.12062 0.00006 0.00000 0.00033 0.00033 2.12095 R8 2.63214 -0.00037 0.00000 0.00019 0.00019 2.63233 R9 4.09210 0.00009 0.00000 -0.00465 -0.00465 4.08745 R10 2.08311 -0.00003 0.00000 0.00000 0.00000 2.08311 R11 2.64127 0.00000 0.00000 -0.00055 -0.00055 2.64072 R12 2.07991 -0.00002 0.00000 0.00003 0.00003 2.07994 R13 2.63234 -0.00049 0.00000 -0.00018 -0.00018 2.63216 R14 2.07995 -0.00002 0.00000 0.00003 0.00003 2.07997 R15 4.09122 0.00013 0.00000 -0.00427 -0.00427 4.08696 R16 2.08314 -0.00003 0.00000 -0.00001 -0.00001 2.08313 R17 2.66066 -0.00017 0.00000 0.00095 0.00096 2.66162 R18 2.81493 -0.00028 0.00000 -0.00079 -0.00079 2.81414 R19 2.06523 -0.00001 0.00000 0.00012 0.00012 2.06535 R20 2.81478 -0.00027 0.00000 -0.00075 -0.00075 2.81403 R21 2.06539 -0.00007 0.00000 0.00001 0.00001 2.06540 R22 2.66310 -0.00028 0.00000 -0.00031 -0.00031 2.66279 R23 2.30655 -0.00010 0.00000 0.00000 0.00000 2.30655 R24 2.66304 -0.00029 0.00000 -0.00030 -0.00030 2.66274 R25 2.30656 -0.00012 0.00000 -0.00001 -0.00001 2.30655 R26 4.22309 -0.00005 0.00000 -0.00649 -0.00649 4.21659 R27 4.23375 -0.00006 0.00000 -0.00911 -0.00911 4.22465 A1 1.98224 -0.00001 0.00000 -0.00006 -0.00006 1.98218 A2 1.90323 0.00003 0.00000 0.00069 0.00069 1.90392 A3 1.91879 0.00004 0.00000 0.00021 0.00021 1.91900 A4 1.87572 -0.00003 0.00000 0.00003 0.00003 1.87575 A5 1.92219 -0.00004 0.00000 -0.00121 -0.00121 1.92098 A6 1.85688 0.00002 0.00000 0.00040 0.00040 1.85727 A7 1.98211 -0.00005 0.00000 -0.00010 -0.00010 1.98202 A8 1.90304 0.00004 0.00000 0.00070 0.00070 1.90374 A9 1.91945 0.00004 0.00000 -0.00002 -0.00002 1.91944 A10 1.87534 -0.00003 0.00000 -0.00009 -0.00009 1.87525 A11 1.92129 0.00001 0.00000 -0.00039 -0.00039 1.92089 A12 1.85788 -0.00001 0.00000 -0.00010 -0.00010 1.85778 A13 2.09199 0.00000 0.00000 0.00019 0.00019 2.09218 A14 1.65507 0.00007 0.00000 0.00003 0.00003 1.65510 A15 2.03030 -0.00005 0.00000 -0.00048 -0.00048 2.02982 A16 1.69005 -0.00011 0.00000 -0.00052 -0.00052 1.68953 A17 2.09379 0.00006 0.00000 0.00014 0.00014 2.09393 A18 1.70956 -0.00001 0.00000 0.00088 0.00088 1.71044 A19 2.06310 0.00004 0.00000 0.00016 0.00016 2.06326 A20 2.10753 -0.00002 0.00000 -0.00035 -0.00035 2.10718 A21 2.09984 -0.00002 0.00000 0.00021 0.00021 2.10005 A22 2.06356 0.00005 0.00000 -0.00005 -0.00005 2.06350 A23 2.09963 -0.00001 0.00000 0.00038 0.00038 2.10001 A24 2.10715 -0.00004 0.00000 -0.00025 -0.00025 2.10690 A25 2.09359 0.00001 0.00000 -0.00018 -0.00018 2.09341 A26 1.65369 0.00007 0.00000 0.00041 0.00041 1.65410 A27 2.02971 -0.00004 0.00000 -0.00034 -0.00033 2.02937 A28 1.68889 -0.00009 0.00000 -0.00016 -0.00016 1.68873 A29 2.09350 0.00004 0.00000 0.00012 0.00012 2.09362 A30 1.71027 0.00000 0.00000 0.00080 0.00080 1.71107 A31 1.87686 -0.00002 0.00000 0.00033 0.00033 1.87719 A32 1.74228 0.00012 0.00000 0.00213 0.00213 1.74440 A33 1.54994 -0.00011 0.00000 -0.00068 -0.00069 1.54925 A34 1.86778 -0.00003 0.00000 -0.00018 -0.00019 1.86760 A35 2.20134 0.00008 0.00000 -0.00052 -0.00052 2.20081 A36 2.10355 -0.00003 0.00000 -0.00006 -0.00006 2.10349 A37 1.87794 0.00000 0.00000 0.00005 0.00004 1.87799 A38 1.73928 0.00010 0.00000 0.00277 0.00277 1.74205 A39 1.55222 -0.00014 0.00000 -0.00167 -0.00167 1.55055 A40 1.86774 -0.00003 0.00000 -0.00009 -0.00009 1.86765 A41 2.20096 0.00007 0.00000 -0.00038 -0.00038 2.20058 A42 2.10358 -0.00001 0.00000 0.00009 0.00009 2.10367 A43 1.90246 0.00004 0.00000 0.00002 0.00002 1.90247 A44 2.35236 -0.00004 0.00000 0.00020 0.00020 2.35255 A45 2.02831 0.00000 0.00000 -0.00019 -0.00019 2.02812 A46 1.90239 0.00005 0.00000 0.00009 0.00009 1.90248 A47 2.35242 -0.00005 0.00000 0.00013 0.00013 2.35255 A48 2.02832 0.00000 0.00000 -0.00021 -0.00021 2.02811 A49 1.88438 -0.00002 0.00000 0.00016 0.00016 1.88454 A50 1.74787 0.00000 0.00000 -0.00010 -0.00010 1.74777 A51 1.74286 -0.00007 0.00000 0.00059 0.00058 1.74345 A52 1.81862 0.00006 0.00000 0.00219 0.00219 1.82081 A53 1.82320 0.00012 0.00000 0.00137 0.00137 1.82456 D1 -0.00851 0.00002 0.00000 0.00245 0.00245 -0.00606 D2 2.08193 -0.00002 0.00000 0.00277 0.00277 2.08470 D3 -2.17024 0.00001 0.00000 0.00304 0.00305 -2.16720 D4 -2.09964 0.00005 0.00000 0.00197 0.00197 -2.09767 D5 -0.00921 0.00001 0.00000 0.00229 0.00229 -0.00692 D6 2.02180 0.00004 0.00000 0.00257 0.00257 2.02437 D7 2.15401 -0.00001 0.00000 0.00098 0.00098 2.15499 D8 -2.03874 -0.00005 0.00000 0.00130 0.00130 -2.03744 D9 -0.00773 -0.00002 0.00000 0.00158 0.00158 -0.00615 D10 -0.55568 0.00004 0.00000 -0.00193 -0.00193 -0.55761 D11 1.20051 -0.00003 0.00000 -0.00191 -0.00190 1.19860 D12 2.96925 0.00000 0.00000 -0.00085 -0.00085 2.96840 D13 1.55102 0.00004 0.00000 -0.00108 -0.00108 1.54994 D14 -2.97598 -0.00002 0.00000 -0.00106 -0.00106 -2.97704 D15 -1.20724 0.00001 0.00000 -0.00001 -0.00001 -1.20725 D16 -2.71635 0.00003 0.00000 -0.00123 -0.00123 -2.71758 D17 -0.96016 -0.00004 0.00000 -0.00121 -0.00121 -0.96137 D18 0.80858 -0.00001 0.00000 -0.00016 -0.00016 0.80843 D19 -1.61173 0.00005 0.00000 0.00217 0.00217 -1.60956 D20 0.58532 0.00003 0.00000 0.00139 0.00139 0.58671 D21 2.61299 -0.00002 0.00000 0.00102 0.00102 2.61401 D22 0.56857 -0.00008 0.00000 -0.00187 -0.00187 0.56670 D23 -1.18949 0.00000 0.00000 -0.00131 -0.00131 -1.19081 D24 -2.95826 -0.00001 0.00000 -0.00224 -0.00224 -2.96050 D25 -1.53754 -0.00008 0.00000 -0.00263 -0.00263 -1.54017 D26 2.98758 0.00000 0.00000 -0.00208 -0.00208 2.98550 D27 1.21881 -0.00002 0.00000 -0.00300 -0.00300 1.21581 D28 2.72931 -0.00006 0.00000 -0.00226 -0.00226 2.72705 D29 0.97125 0.00002 0.00000 -0.00171 -0.00170 0.96954 D30 -0.79752 0.00001 0.00000 -0.00263 -0.00263 -0.80015 D31 1.59852 -0.00002 0.00000 0.00189 0.00189 1.60041 D32 -0.59820 0.00000 0.00000 0.00230 0.00230 -0.59589 D33 -2.62551 0.00004 0.00000 0.00266 0.00266 -2.62285 D34 -0.58866 0.00004 0.00000 0.00022 0.00022 -0.58844 D35 2.72310 0.00002 0.00000 0.00008 0.00008 2.72318 D36 1.14947 0.00006 0.00000 -0.00001 -0.00001 1.14946 D37 -1.82196 0.00004 0.00000 -0.00016 -0.00016 -1.82212 D38 2.95223 -0.00001 0.00000 0.00074 0.00074 2.95297 D39 -0.01920 -0.00003 0.00000 0.00060 0.00060 -0.01861 D40 1.11072 0.00001 0.00000 -0.00109 -0.00109 1.10963 D41 3.05551 0.00001 0.00000 -0.00005 -0.00005 3.05546 D42 -1.11919 -0.00001 0.00000 -0.00005 -0.00005 -1.11924 D43 -0.99920 0.00001 0.00000 -0.00121 -0.00121 -1.00041 D44 0.94559 0.00001 0.00000 -0.00016 -0.00016 0.94542 D45 3.05407 -0.00001 0.00000 -0.00016 -0.00016 3.05391 D46 -3.12232 -0.00003 0.00000 -0.00143 -0.00143 -3.12374 D47 -1.17753 -0.00002 0.00000 -0.00038 -0.00038 -1.17792 D48 0.93095 -0.00004 0.00000 -0.00038 -0.00038 0.93057 D49 -0.00162 0.00000 0.00000 0.00047 0.00047 -0.00116 D50 -2.97290 -0.00003 0.00000 -0.00005 -0.00005 -2.97295 D51 2.97058 0.00002 0.00000 0.00055 0.00055 2.97114 D52 -0.00069 -0.00001 0.00000 0.00003 0.00003 -0.00066 D53 0.58666 -0.00004 0.00000 0.00037 0.00037 0.58703 D54 -1.14950 -0.00006 0.00000 0.00003 0.00003 -1.14947 D55 -2.95230 -0.00001 0.00000 -0.00084 -0.00084 -2.95315 D56 -2.72602 0.00000 0.00000 0.00096 0.00096 -2.72506 D57 1.82101 -0.00003 0.00000 0.00061 0.00061 1.82163 D58 0.01821 0.00002 0.00000 -0.00026 -0.00026 0.01795 D59 -1.10306 -0.00001 0.00000 -0.00101 -0.00101 -1.10407 D60 -3.04877 -0.00001 0.00000 -0.00178 -0.00178 -3.05055 D61 1.12615 0.00003 0.00000 -0.00176 -0.00176 1.12439 D62 1.00804 0.00000 0.00000 -0.00115 -0.00114 1.00690 D63 -0.93767 0.00000 0.00000 -0.00191 -0.00191 -0.93959 D64 -3.04594 0.00004 0.00000 -0.00190 -0.00189 -3.04783 D65 3.13075 0.00002 0.00000 -0.00088 -0.00088 3.12987 D66 1.18503 0.00001 0.00000 -0.00165 -0.00165 1.18339 D67 -0.92323 0.00005 0.00000 -0.00163 -0.00163 -0.92486 D68 -0.00524 0.00001 0.00000 0.00147 0.00147 -0.00377 D69 -1.86090 -0.00008 0.00000 -0.00163 -0.00163 -1.86253 D70 1.77429 -0.00014 0.00000 -0.00089 -0.00089 1.77340 D71 1.85337 0.00012 0.00000 0.00393 0.00393 1.85730 D72 -0.00229 0.00003 0.00000 0.00082 0.00082 -0.00146 D73 -2.65029 -0.00003 0.00000 0.00157 0.00157 -2.64872 D74 -1.78104 0.00015 0.00000 0.00236 0.00236 -1.77869 D75 2.64648 0.00005 0.00000 -0.00075 -0.00075 2.64574 D76 -0.00152 -0.00001 0.00000 0.00000 0.00000 -0.00152 D77 1.95144 -0.00006 0.00000 -0.00055 -0.00055 1.95089 D78 -1.20229 0.00005 0.00000 0.00010 0.00010 -1.20220 D79 -0.00137 -0.00007 0.00000 -0.00170 -0.00170 -0.00308 D80 3.12808 0.00003 0.00000 -0.00106 -0.00106 3.12702 D81 -2.68333 -0.00013 0.00000 -0.00008 -0.00008 -2.68342 D82 0.44612 -0.00002 0.00000 0.00056 0.00056 0.44668 D83 -0.68016 0.00005 0.00000 0.00108 0.00108 -0.67908 D84 1.25665 -0.00005 0.00000 0.00083 0.00083 1.25748 D85 -2.43788 -0.00002 0.00000 -0.00099 -0.00099 -2.43886 D86 -1.94754 -0.00001 0.00000 -0.00082 -0.00082 -1.94836 D87 1.20671 -0.00009 0.00000 -0.00368 -0.00368 1.20303 D88 0.00524 0.00002 0.00000 0.00031 0.00031 0.00555 D89 -3.12369 -0.00006 0.00000 -0.00255 -0.00255 -3.12624 D90 2.68635 0.00011 0.00000 -0.00054 -0.00054 2.68580 D91 -0.44258 0.00002 0.00000 -0.00340 -0.00340 -0.44599 D92 0.67006 -0.00002 0.00000 0.00193 0.00193 0.67200 D93 -1.26978 0.00007 0.00000 0.00327 0.00327 -1.26651 D94 2.42565 0.00001 0.00000 0.00417 0.00417 2.42982 D95 -0.00609 -0.00007 0.00000 -0.00138 -0.00138 -0.00747 D96 3.12548 0.00000 0.00000 0.00089 0.00089 3.12637 D97 0.00466 0.00008 0.00000 0.00189 0.00189 0.00656 D98 -3.12732 0.00000 0.00000 0.00138 0.00138 -3.12594 D99 0.35865 0.00002 0.00000 -0.00296 -0.00297 0.35568 D100 -0.33882 -0.00007 0.00000 -0.00291 -0.00291 -0.34173 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.008270 0.001800 NO RMS Displacement 0.001546 0.001200 NO Predicted change in Energy=-2.504467D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.377866 -0.760183 -0.576345 2 6 0 2.379008 0.762935 -0.573173 3 6 0 1.302049 1.357736 0.268010 4 6 0 0.877428 0.698882 1.419519 5 6 0 0.879772 -0.698527 1.420069 6 6 0 1.305188 -1.357117 0.268814 7 6 0 -0.313743 -0.706823 -1.009293 8 6 0 -0.312762 0.701639 -1.012781 9 6 0 -1.478381 1.140067 -0.196330 10 6 0 -1.478837 -1.139512 -0.188935 11 8 0 -2.153271 0.001957 0.288189 12 8 0 -1.952264 -2.218145 0.130773 13 8 0 -1.951113 2.220949 0.116757 14 1 0 3.365231 -1.129994 -0.180639 15 1 0 2.295381 -1.140930 -1.629031 16 1 0 3.364218 1.129418 -0.169089 17 1 0 2.303591 1.148602 -1.624486 18 1 0 1.146788 2.444327 0.166263 19 1 0 0.401543 1.254118 2.242134 20 1 0 0.406274 -1.254679 2.243463 21 1 0 1.153373 -2.444362 0.168727 22 1 0 0.080564 -1.352966 -1.797665 23 1 0 0.083722 1.343125 -1.803898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523122 0.000000 3 C 2.521090 1.490374 0.000000 4 C 2.891999 2.495930 1.392970 0.000000 5 C 2.496749 2.890777 2.394530 1.397411 0.000000 6 C 1.490390 2.521240 2.714854 2.394626 1.392877 7 C 2.726729 3.098596 2.916280 3.048610 2.706723 8 C 3.093037 2.728119 2.162985 2.707886 3.049813 9 C 4.315785 3.894058 2.827328 2.890580 3.399126 10 C 3.894629 4.318554 3.765418 3.393936 2.889014 11 O 4.675412 4.675744 3.711843 3.309191 3.312277 12 O 4.623386 5.304931 4.836973 4.263457 3.462940 13 O 5.301659 4.620795 3.369136 3.466197 4.270348 14 H 1.126158 2.170231 3.262944 3.477709 2.987630 15 H 1.122462 2.178654 3.290715 3.832644 3.390675 16 H 2.170101 1.126159 2.120313 2.982141 3.469766 17 H 2.178893 1.122357 2.151363 3.391483 3.835161 18 H 3.512250 2.211834 1.102334 2.165592 3.394239 19 H 3.988368 3.475282 2.172283 1.100658 2.171938 20 H 3.476064 3.986964 3.395517 2.171927 1.100674 21 H 2.211555 3.512742 3.806298 3.394202 2.165330 22 H 2.668448 3.355482 3.620351 3.898121 3.379472 23 H 3.345726 2.668265 2.403609 3.381632 3.898205 6 7 8 9 10 6 C 0.000000 7 C 2.162725 0.000000 8 C 2.915257 1.408466 0.000000 9 C 3.768361 2.329870 1.489121 0.000000 10 C 2.829785 1.489178 2.329869 2.279591 0.000000 11 O 3.715965 2.360019 2.359990 1.409088 1.409063 12 O 3.372154 2.503716 3.538477 3.407220 1.220572 13 O 4.840369 3.538476 2.503668 1.220575 3.407226 14 H 2.120700 3.794811 4.192251 5.349206 4.844084 15 H 2.151519 2.716625 3.252265 4.636471 4.039629 16 H 3.257947 4.195846 3.796708 4.842688 5.348236 17 H 3.295454 3.266727 2.723832 4.042650 4.647907 18 H 3.806125 3.666719 2.560741 2.953656 4.456902 19 H 3.395455 3.863768 3.377860 3.081108 3.895560 20 H 2.172045 3.376240 3.866176 3.903758 3.079524 21 H 1.102346 2.561094 3.666447 4.461785 2.959575 22 H 2.402094 1.092936 2.234312 3.348103 2.250624 23 H 3.616548 2.234203 1.092964 2.250706 3.348609 11 12 13 14 15 11 O 0.000000 12 O 2.234733 0.000000 13 O 2.234767 4.439116 0.000000 14 H 5.652873 5.436617 6.291325 0.000000 15 H 4.977190 4.722265 5.690581 1.800705 0.000000 16 H 5.650040 6.289760 5.433773 2.259442 2.903158 17 H 4.983647 5.703352 4.720631 2.898926 2.289552 18 H 4.107363 5.598574 3.106338 4.221090 4.170901 19 H 3.451504 4.696260 3.314661 4.509686 4.930395 20 H 3.457383 3.309748 4.707455 3.827171 4.310206 21 H 4.114928 3.114096 5.604075 2.596524 2.497008 22 H 3.343145 2.932541 4.534929 3.667905 2.231325 23 H 3.343605 4.535508 2.932583 4.418097 3.330546 16 17 18 19 20 16 H 0.000000 17 H 1.800966 0.000000 18 H 2.599700 2.494770 0.000000 19 H 3.821909 4.310414 2.506238 0.000000 20 H 4.500418 4.933214 4.306480 2.508801 0.000000 21 H 4.215906 4.177081 4.888694 4.306161 2.505600 22 H 4.426836 3.351072 4.406050 4.818702 4.055424 23 H 3.671502 2.235586 2.494852 4.059471 4.820141 21 22 23 21 H 0.000000 22 H 2.491738 0.000000 23 H 4.402324 2.696100 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400484 0.758633 -0.518465 2 6 0 -2.401290 -0.764470 -0.510915 3 6 0 -1.300510 -1.356779 0.300670 4 6 0 -0.843083 -0.694604 1.437618 5 6 0 -0.845635 0.702800 1.434245 6 6 0 -1.304060 1.358064 0.293814 7 6 0 0.277582 0.704247 -1.028422 8 6 0 0.276727 -0.704219 -1.027860 9 6 0 1.465395 -1.140221 -0.243991 10 6 0 1.465698 1.139370 -0.243119 11 8 0 2.153745 -0.000678 0.217685 12 8 0 1.947943 2.218949 0.059774 13 8 0 1.947100 -2.220167 0.058468 14 1 0 -3.376130 1.129497 -0.095609 15 1 0 -2.348341 1.136377 -1.574170 16 1 0 -3.374424 -1.129874 -0.077644 17 1 0 -2.356051 -1.153134 -1.562855 18 1 0 -1.148063 -2.443645 0.197606 19 1 0 -0.343669 -1.247450 2.247800 20 1 0 -0.348762 1.261340 2.242103 21 1 0 -1.155357 2.445030 0.186303 22 1 0 -0.139319 1.348103 -1.806979 23 1 0 -0.142223 -1.347995 -1.805423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574782 0.8589958 0.6515188 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 468.6767083071 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000378 0.000021 0.000222 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) = -0.515019991078E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141506 0.000061063 -0.000093849 2 6 0.000056602 -0.000062461 -0.000064499 3 6 -0.000019641 -0.000024493 -0.000003584 4 6 -0.000090952 -0.000120323 0.000041902 5 6 -0.000123091 0.000166468 0.000096283 6 6 0.000006591 -0.000014297 -0.000092923 7 6 -0.000005110 0.000030233 0.000044378 8 6 -0.000088005 -0.000013203 -0.000041136 9 6 -0.000112810 -0.000127519 0.000045673 10 6 -0.000243185 0.000122570 -0.000135596 11 8 0.000098407 0.000002020 0.000082692 12 8 0.000056208 -0.000004780 -0.000000183 13 8 0.000022297 0.000004834 -0.000043641 14 1 -0.000023579 0.000048713 0.000017951 15 1 0.000009156 0.000029367 -0.000012033 16 1 -0.000002551 -0.000016712 -0.000018169 17 1 0.000019333 -0.000062838 -0.000059760 18 1 0.000022775 0.000010311 -0.000025659 19 1 0.000017633 -0.000018044 0.000002249 20 1 0.000025583 0.000022241 0.000012801 21 1 0.000016863 -0.000017836 -0.000034658 22 1 0.000096861 -0.000070380 0.000119519 23 1 0.000119111 0.000055066 0.000162242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243185 RMS 0.000074082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151243 RMS 0.000034265 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 4 5 6 7 8 9 11 12 13 14 15 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06846 0.00068 0.00578 0.00771 0.01186 Eigenvalues --- 0.01348 0.01697 0.01718 0.01973 0.02070 Eigenvalues --- 0.02493 0.02980 0.03329 0.03420 0.03491 Eigenvalues --- 0.03570 0.03711 0.04447 0.04674 0.04799 Eigenvalues --- 0.05480 0.05891 0.06098 0.06933 0.06991 Eigenvalues --- 0.07325 0.07544 0.07989 0.08968 0.09220 Eigenvalues --- 0.09277 0.10792 0.11297 0.14061 0.15660 Eigenvalues --- 0.15798 0.17296 0.21248 0.22624 0.24028 Eigenvalues --- 0.24340 0.24998 0.27608 0.30425 0.30595 Eigenvalues --- 0.31031 0.32576 0.32741 0.32756 0.32889 Eigenvalues --- 0.33346 0.33374 0.33645 0.34659 0.34795 Eigenvalues --- 0.35322 0.38299 0.41780 0.44746 0.57481 Eigenvalues --- 0.62254 0.99590 1.053911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D75 R17 D82 1 0.54033 0.53903 0.13696 -0.13533 -0.13486 R13 D73 R8 D34 R11 1 -0.13337 -0.13101 -0.12818 0.11715 0.11681 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.08135 0.00651 -0.00004 -0.06846 2 R2 -0.05282 -0.03193 -0.00008 0.00068 3 R3 0.06609 0.00646 -0.00010 0.00578 4 R4 0.06340 0.00631 -0.00006 0.00771 5 R5 -0.05267 -0.03295 0.00001 0.01186 6 R6 0.06611 0.00529 -0.00004 0.01348 7 R7 0.06326 0.00548 -0.00003 0.01697 8 R8 0.01625 -0.12818 -0.00002 0.01718 9 R9 -0.32474 0.53903 0.00000 0.01973 10 R10 0.03721 -0.00307 0.00003 0.02070 11 R11 -0.02281 0.11681 0.00001 0.02493 12 R12 0.03248 0.00243 0.00000 0.02980 13 R13 0.01593 -0.13337 -0.00003 0.03329 14 R14 0.03251 0.00236 0.00004 0.03420 15 R15 -0.32606 0.54033 0.00007 0.03491 16 R16 0.03725 -0.00352 0.00009 0.03570 17 R17 0.04973 -0.13533 0.00000 0.03711 18 R18 0.02502 -0.00154 0.00000 0.04447 19 R19 0.03019 -0.00725 0.00007 0.04674 20 R20 0.02480 -0.00018 0.00000 0.04799 21 R21 0.03019 -0.00444 0.00002 0.05480 22 R22 0.02247 -0.01025 0.00009 0.05891 23 R23 0.04466 -0.00678 0.00001 0.06098 24 R24 0.02234 -0.00991 0.00000 0.06933 25 R25 0.04466 -0.00709 0.00003 0.06991 26 R26 -0.25555 0.04189 -0.00003 0.07325 27 R27 -0.24358 0.03855 0.00012 0.07544 28 A1 0.01425 0.01732 -0.00004 0.07989 29 A2 -0.00429 -0.00950 -0.00009 0.08968 30 A3 -0.02594 0.00089 -0.00004 0.09220 31 A4 0.01233 -0.02577 -0.00009 0.09277 32 A5 -0.01217 0.01003 0.00009 0.10792 33 A6 0.01723 0.00551 0.00000 0.11297 34 A7 0.01381 0.01886 0.00002 0.14061 35 A8 -0.00444 -0.01176 0.00000 0.15660 36 A9 -0.02550 0.00078 0.00002 0.15798 37 A10 0.01162 -0.02694 0.00000 0.17296 38 A11 -0.01183 0.00914 -0.00004 0.21248 39 A12 0.01781 0.00846 -0.00015 0.22624 40 A13 -0.00309 0.02325 -0.00001 0.24028 41 A14 0.02345 -0.06194 0.00005 0.24340 42 A15 -0.00799 -0.00111 0.00000 0.24998 43 A16 -0.03693 -0.02830 -0.00014 0.27608 44 A17 0.01659 0.02506 0.00002 0.30425 45 A18 0.00017 -0.03217 -0.00002 0.30595 46 A19 -0.00945 0.01754 0.00000 0.31031 47 A20 0.01071 0.01446 0.00000 0.32576 48 A21 0.01600 -0.03090 0.00000 0.32741 49 A22 -0.00927 0.01731 -0.00004 0.32756 50 A23 0.01605 -0.02956 -0.00003 0.32889 51 A24 0.01041 0.01356 0.00001 0.33346 52 A25 -0.00133 0.02398 0.00000 0.33374 53 A26 0.02220 -0.06110 -0.00006 0.33645 54 A27 -0.00887 -0.00233 -0.00005 0.34659 55 A28 -0.03803 -0.02956 0.00000 0.34795 56 A29 0.01626 0.02365 0.00000 0.35322 57 A30 0.00108 -0.02713 0.00008 0.38299 58 A31 0.01186 -0.01239 -0.00021 0.41780 59 A32 0.06088 -0.02331 0.00000 0.44746 60 A33 -0.00089 -0.08858 -0.00007 0.57481 61 A34 -0.01447 0.01656 -0.00004 0.62254 62 A35 -0.02533 0.03598 0.00000 0.99590 63 A36 0.00731 0.01196 -0.00004 1.05391 64 A37 0.01271 -0.01757 0.000001000.00000 65 A38 0.05731 -0.02647 0.000001000.00000 66 A39 0.00100 -0.07997 0.000001000.00000 67 A40 -0.01419 0.01610 0.000001000.00000 68 A41 -0.02559 0.03661 0.000001000.00000 69 A42 0.00751 0.01114 0.000001000.00000 70 A43 0.03077 -0.00621 0.000001000.00000 71 A44 0.08929 0.00731 0.000001000.00000 72 A45 -0.12025 -0.00107 0.000001000.00000 73 A46 0.03079 -0.00600 0.000001000.00000 74 A47 0.08922 0.00756 0.000001000.00000 75 A48 -0.12024 -0.00171 0.000001000.00000 76 A49 -0.03134 -0.02020 0.000001000.00000 77 A50 -0.02482 0.05851 0.000001000.00000 78 A51 -0.03095 0.06472 0.000001000.00000 79 A52 0.00985 0.06043 0.000001000.00000 80 A53 0.01531 0.05487 0.000001000.00000 81 D1 -0.00866 0.00108 0.000001000.00000 82 D2 0.01192 -0.02913 0.000001000.00000 83 D3 0.01639 -0.02527 0.000001000.00000 84 D4 -0.03056 0.02921 0.000001000.00000 85 D5 -0.00997 -0.00099 0.000001000.00000 86 D6 -0.00551 0.00286 0.000001000.00000 87 D7 -0.03417 0.02755 0.000001000.00000 88 D8 -0.01358 -0.00266 0.000001000.00000 89 D9 -0.00912 0.00120 0.000001000.00000 90 D10 0.00802 0.10705 0.000001000.00000 91 D11 -0.02338 0.04032 0.000001000.00000 92 D12 -0.01225 -0.02258 0.000001000.00000 93 D13 0.02011 0.08803 0.000001000.00000 94 D14 -0.01129 0.02130 0.000001000.00000 95 D15 -0.00016 -0.04160 0.000001000.00000 96 D16 0.04102 0.08551 0.000001000.00000 97 D17 0.00962 0.01878 0.000001000.00000 98 D18 0.02076 -0.04412 0.000001000.00000 99 D19 -0.04470 0.02801 0.000001000.00000 100 D20 -0.05360 0.05796 0.000001000.00000 101 D21 -0.03573 0.03569 0.000001000.00000 102 D22 0.00482 -0.11133 0.000001000.00000 103 D23 0.03452 -0.04556 0.000001000.00000 104 D24 0.02359 0.02331 0.000001000.00000 105 D25 -0.00629 -0.08963 0.000001000.00000 106 D26 0.02341 -0.02386 0.000001000.00000 107 D27 0.01248 0.04502 0.000001000.00000 108 D28 -0.02768 -0.08950 0.000001000.00000 109 D29 0.00203 -0.02373 0.000001000.00000 110 D30 -0.00890 0.04514 0.000001000.00000 111 D31 0.03143 -0.02716 0.000001000.00000 112 D32 0.04034 -0.05838 0.000001000.00000 113 D33 0.02283 -0.03591 0.000001000.00000 114 D34 0.00821 0.11715 0.000001000.00000 115 D35 -0.10787 0.11289 0.000001000.00000 116 D36 0.01281 0.03247 0.000001000.00000 117 D37 -0.10327 0.02821 0.000001000.00000 118 D38 -0.00561 -0.01667 0.000001000.00000 119 D39 -0.12170 -0.02093 0.000001000.00000 120 D40 -0.02349 0.01233 0.000001000.00000 121 D41 -0.01163 0.01366 0.000001000.00000 122 D42 0.00076 0.00776 0.000001000.00000 123 D43 -0.01851 0.00513 0.000001000.00000 124 D44 -0.00665 0.00647 0.000001000.00000 125 D45 0.00574 0.00057 0.000001000.00000 126 D46 -0.02690 -0.00675 0.000001000.00000 127 D47 -0.01504 -0.00542 0.000001000.00000 128 D48 -0.00265 -0.01132 0.000001000.00000 129 D49 -0.00171 -0.00271 0.000001000.00000 130 D50 -0.11602 -0.01278 0.000001000.00000 131 D51 0.11336 0.00609 0.000001000.00000 132 D52 -0.00095 -0.00398 0.000001000.00000 133 D53 -0.01003 -0.11187 0.000001000.00000 134 D54 -0.01284 -0.02746 0.000001000.00000 135 D55 0.00528 0.01685 0.000001000.00000 136 D56 0.10530 -0.10612 0.000001000.00000 137 D57 0.10249 -0.02171 0.000001000.00000 138 D58 0.12061 0.02260 0.000001000.00000 139 D59 0.03113 -0.00496 0.000001000.00000 140 D60 0.01834 -0.00966 0.000001000.00000 141 D61 0.00623 -0.00305 0.000001000.00000 142 D62 0.02754 0.00305 0.000001000.00000 143 D63 0.01476 -0.00166 0.000001000.00000 144 D64 0.00265 0.00496 0.000001000.00000 145 D65 0.03553 0.01433 0.000001000.00000 146 D66 0.02274 0.00962 0.000001000.00000 147 D67 0.01063 0.01624 0.000001000.00000 148 D68 -0.00543 -0.00374 0.000001000.00000 149 D69 -0.06931 0.02658 0.000001000.00000 150 D70 -0.00599 -0.10659 0.000001000.00000 151 D71 0.06202 -0.02817 0.000001000.00000 152 D72 -0.00187 0.00215 0.000001000.00000 153 D73 0.06145 -0.13101 0.000001000.00000 154 D74 -0.00185 0.10664 0.000001000.00000 155 D75 -0.06574 0.13696 0.000001000.00000 156 D76 -0.00242 0.00380 0.000001000.00000 157 D77 0.15306 -0.00038 0.000001000.00000 158 D78 0.12579 -0.01871 0.000001000.00000 159 D79 0.12026 0.01730 0.000001000.00000 160 D80 0.09299 -0.00103 0.000001000.00000 161 D81 0.19047 -0.11653 0.000001000.00000 162 D82 0.16320 -0.13486 0.000001000.00000 163 D83 -0.04173 0.01207 0.000001000.00000 164 D84 -0.03392 -0.06281 0.000001000.00000 165 D85 -0.11276 0.09093 0.000001000.00000 166 D86 -0.14941 0.00382 0.000001000.00000 167 D87 -0.12429 -0.00039 0.000001000.00000 168 D88 -0.11704 -0.02093 0.000001000.00000 169 D89 -0.09193 -0.02514 0.000001000.00000 170 D90 -0.18692 0.11189 0.000001000.00000 171 D91 -0.16180 0.10767 0.000001000.00000 172 D92 0.03132 -0.01661 0.000001000.00000 173 D93 0.02111 0.05795 0.000001000.00000 174 D94 0.09934 -0.09412 0.000001000.00000 175 D95 0.19250 0.03192 0.000001000.00000 176 D96 0.17378 0.03531 0.000001000.00000 177 D97 -0.19370 -0.03053 0.000001000.00000 178 D98 -0.17348 -0.01611 0.000001000.00000 179 D99 0.02403 0.06051 0.000001000.00000 180 D100 -0.00444 -0.05306 0.000001000.00000 RFO step: Lambda0=2.208304757D-08 Lambda=-1.25763253D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00917591 RMS(Int)= 0.00007423 Iteration 2 RMS(Cart)= 0.00007729 RMS(Int)= 0.00002441 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87828 -0.00011 0.00000 -0.00347 -0.00346 2.87482 R2 2.81643 0.00009 0.00000 0.00179 0.00181 2.81824 R3 2.12813 -0.00003 0.00000 -0.00040 -0.00040 2.12774 R4 2.12115 -0.00002 0.00000 -0.00007 -0.00007 2.12107 R5 2.81640 0.00011 0.00000 0.00179 0.00174 2.81814 R6 2.12813 -0.00001 0.00000 -0.00019 -0.00019 2.12794 R7 2.12095 -0.00001 0.00000 0.00053 0.00054 2.12149 R8 2.63233 0.00005 0.00000 -0.00001 -0.00001 2.63232 R9 4.08745 -0.00003 0.00000 -0.00206 -0.00206 4.08539 R10 2.08311 0.00001 0.00000 0.00024 0.00024 2.08335 R11 2.64072 -0.00015 0.00000 -0.00196 -0.00194 2.63879 R12 2.07994 -0.00002 0.00000 -0.00011 -0.00011 2.07983 R13 2.63216 0.00014 0.00000 0.00153 0.00154 2.63370 R14 2.07997 -0.00001 0.00000 -0.00016 -0.00016 2.07981 R15 4.08696 -0.00002 0.00000 -0.00024 -0.00026 4.08670 R16 2.08313 0.00002 0.00000 0.00030 0.00030 2.08344 R17 2.66162 -0.00005 0.00000 -0.00003 -0.00005 2.66156 R18 2.81414 0.00004 0.00000 -0.00056 -0.00056 2.81358 R19 2.06535 0.00001 0.00000 0.00040 0.00041 2.06576 R20 2.81403 0.00004 0.00000 -0.00031 -0.00031 2.81372 R21 2.06540 -0.00002 0.00000 0.00012 0.00011 2.06551 R22 2.66279 -0.00006 0.00000 -0.00027 -0.00027 2.66252 R23 2.30655 -0.00002 0.00000 -0.00012 -0.00012 2.30643 R24 2.66274 -0.00005 0.00000 -0.00017 -0.00017 2.66258 R25 2.30655 -0.00002 0.00000 -0.00007 -0.00007 2.30647 R26 4.21659 0.00002 0.00000 -0.00817 -0.00818 4.20842 R27 4.22465 0.00000 0.00000 -0.02583 -0.02579 4.19885 A1 1.98218 -0.00001 0.00000 -0.00051 -0.00056 1.98162 A2 1.90392 -0.00002 0.00000 -0.00065 -0.00064 1.90328 A3 1.91900 0.00002 0.00000 -0.00095 -0.00094 1.91806 A4 1.87575 0.00002 0.00000 0.00131 0.00133 1.87708 A5 1.92098 -0.00002 0.00000 -0.00072 -0.00071 1.92027 A6 1.85727 0.00001 0.00000 0.00173 0.00173 1.85900 A7 1.98202 -0.00001 0.00000 0.00037 0.00033 1.98235 A8 1.90374 -0.00001 0.00000 -0.00009 -0.00010 1.90364 A9 1.91944 0.00001 0.00000 -0.00277 -0.00270 1.91674 A10 1.87525 0.00002 0.00000 0.00193 0.00196 1.87721 A11 1.92089 0.00001 0.00000 0.00078 0.00071 1.92161 A12 1.85778 0.00000 0.00000 -0.00013 -0.00013 1.85765 A13 2.09218 0.00004 0.00000 0.00311 0.00312 2.09530 A14 1.65510 0.00001 0.00000 -0.00188 -0.00193 1.65317 A15 2.02982 -0.00003 0.00000 -0.00176 -0.00177 2.02805 A16 1.68953 -0.00002 0.00000 -0.00176 -0.00174 1.68778 A17 2.09393 -0.00001 0.00000 -0.00077 -0.00076 2.09317 A18 1.71044 0.00000 0.00000 0.00223 0.00225 1.71269 A19 2.06326 0.00000 0.00000 -0.00003 -0.00005 2.06321 A20 2.10718 0.00002 0.00000 0.00021 0.00023 2.10740 A21 2.10005 -0.00001 0.00000 0.00007 0.00008 2.10013 A22 2.06350 -0.00001 0.00000 -0.00053 -0.00054 2.06297 A23 2.10001 -0.00001 0.00000 -0.00007 -0.00007 2.09994 A24 2.10690 0.00003 0.00000 0.00119 0.00119 2.10809 A25 2.09341 0.00002 0.00000 -0.00027 -0.00027 2.09314 A26 1.65410 0.00002 0.00000 -0.00008 -0.00013 1.65397 A27 2.02937 -0.00003 0.00000 -0.00043 -0.00042 2.02896 A28 1.68873 -0.00003 0.00000 0.00079 0.00082 1.68954 A29 2.09362 0.00001 0.00000 0.00031 0.00030 2.09393 A30 1.71107 0.00000 0.00000 0.00026 0.00027 1.71134 A31 1.87719 -0.00001 0.00000 0.00082 0.00077 1.87796 A32 1.74440 0.00007 0.00000 0.00144 0.00148 1.74588 A33 1.54925 -0.00005 0.00000 -0.00078 -0.00078 1.54847 A34 1.86760 -0.00003 0.00000 -0.00006 -0.00006 1.86754 A35 2.20081 0.00002 0.00000 -0.00105 -0.00104 2.19977 A36 2.10349 0.00000 0.00000 0.00049 0.00049 2.10398 A37 1.87799 0.00001 0.00000 -0.00125 -0.00127 1.87672 A38 1.74205 0.00004 0.00000 0.00801 0.00802 1.75007 A39 1.55055 -0.00006 0.00000 -0.00825 -0.00825 1.54229 A40 1.86765 -0.00002 0.00000 -0.00010 -0.00010 1.86755 A41 2.20058 0.00001 0.00000 0.00050 0.00045 2.20102 A42 2.10367 0.00002 0.00000 0.00104 0.00110 2.10476 A43 1.90247 0.00004 0.00000 0.00016 0.00015 1.90262 A44 2.35255 -0.00007 0.00000 0.00021 0.00021 2.35276 A45 2.02812 0.00003 0.00000 -0.00041 -0.00041 2.02771 A46 1.90248 0.00004 0.00000 0.00020 0.00018 1.90266 A47 2.35255 -0.00007 0.00000 0.00014 0.00014 2.35269 A48 2.02811 0.00003 0.00000 -0.00028 -0.00028 2.02783 A49 1.88454 -0.00004 0.00000 -0.00023 -0.00023 1.88431 A50 1.74777 -0.00001 0.00000 -0.00322 -0.00328 1.74449 A51 1.74345 -0.00004 0.00000 0.00578 0.00569 1.74913 A52 1.82081 0.00005 0.00000 0.01040 0.01034 1.83115 A53 1.82456 0.00008 0.00000 0.00071 0.00057 1.82513 D1 -0.00606 0.00001 0.00000 0.01694 0.01693 0.01087 D2 2.08470 0.00002 0.00000 0.01956 0.01956 2.10426 D3 -2.16720 0.00001 0.00000 0.01778 0.01782 -2.14938 D4 -2.09767 0.00001 0.00000 0.01606 0.01605 -2.08163 D5 -0.00692 0.00001 0.00000 0.01868 0.01868 0.01176 D6 2.02437 0.00001 0.00000 0.01690 0.01694 2.04131 D7 2.15499 0.00000 0.00000 0.01489 0.01487 2.16985 D8 -2.03744 0.00000 0.00000 0.01751 0.01750 -2.01994 D9 -0.00615 -0.00001 0.00000 0.01573 0.01576 0.00960 D10 -0.55761 0.00001 0.00000 -0.01070 -0.01068 -0.56829 D11 1.19860 -0.00001 0.00000 -0.00987 -0.00986 1.18874 D12 2.96840 0.00000 0.00000 -0.00969 -0.00970 2.95870 D13 1.54994 -0.00001 0.00000 -0.01092 -0.01091 1.53903 D14 -2.97704 -0.00003 0.00000 -0.01010 -0.01008 -2.98713 D15 -1.20725 -0.00002 0.00000 -0.00992 -0.00992 -1.21717 D16 -2.71758 0.00000 0.00000 -0.00852 -0.00849 -2.72607 D17 -0.96137 -0.00001 0.00000 -0.00769 -0.00767 -0.96903 D18 0.80843 0.00000 0.00000 -0.00751 -0.00751 0.80092 D19 -1.60956 0.00000 0.00000 0.01305 0.01308 -1.59647 D20 0.58671 -0.00002 0.00000 0.01120 0.01119 0.59790 D21 2.61401 0.00000 0.00000 0.01334 0.01335 2.62737 D22 0.56670 -0.00001 0.00000 -0.01405 -0.01406 0.55264 D23 -1.19081 0.00000 0.00000 -0.01146 -0.01146 -1.20227 D24 -2.96050 -0.00001 0.00000 -0.01267 -0.01267 -2.97316 D25 -1.54017 0.00000 0.00000 -0.01550 -0.01551 -1.55568 D26 2.98550 0.00001 0.00000 -0.01291 -0.01290 2.97260 D27 1.21581 0.00001 0.00000 -0.01412 -0.01411 1.20170 D28 2.72705 -0.00001 0.00000 -0.01682 -0.01681 2.71024 D29 0.96954 0.00000 0.00000 -0.01423 -0.01421 0.95533 D30 -0.80015 0.00000 0.00000 -0.01544 -0.01542 -0.81557 D31 1.60041 0.00002 0.00000 0.01612 0.01611 1.61652 D32 -0.59589 0.00003 0.00000 0.01707 0.01710 -0.57879 D33 -2.62285 0.00001 0.00000 0.01448 0.01450 -2.60835 D34 -0.58844 0.00001 0.00000 0.00302 0.00303 -0.58540 D35 2.72318 -0.00001 0.00000 0.00130 0.00131 2.72449 D36 1.14946 0.00002 0.00000 0.00042 0.00039 1.14984 D37 -1.82212 0.00000 0.00000 -0.00130 -0.00133 -1.82345 D38 2.95297 0.00001 0.00000 0.00176 0.00176 2.95473 D39 -0.01861 -0.00001 0.00000 0.00004 0.00005 -0.01856 D40 1.10963 0.00001 0.00000 -0.00939 -0.00937 1.10026 D41 3.05546 0.00000 0.00000 -0.00661 -0.00659 3.04887 D42 -1.11924 0.00002 0.00000 -0.00647 -0.00643 -1.12567 D43 -1.00041 -0.00003 0.00000 -0.01191 -0.01189 -1.01230 D44 0.94542 -0.00003 0.00000 -0.00913 -0.00911 0.93631 D45 3.05391 -0.00002 0.00000 -0.00899 -0.00896 3.04495 D46 -3.12374 -0.00002 0.00000 -0.01120 -0.01119 -3.13494 D47 -1.17792 -0.00002 0.00000 -0.00842 -0.00841 -1.18633 D48 0.93057 -0.00001 0.00000 -0.00828 -0.00826 0.92231 D49 -0.00116 0.00000 0.00000 0.00428 0.00427 0.00312 D50 -2.97295 -0.00002 0.00000 0.00028 0.00028 -2.97267 D51 2.97114 0.00002 0.00000 0.00601 0.00600 2.97714 D52 -0.00066 -0.00001 0.00000 0.00201 0.00200 0.00135 D53 0.58703 -0.00001 0.00000 -0.00067 -0.00068 0.58635 D54 -1.14947 -0.00003 0.00000 -0.00099 -0.00096 -1.15043 D55 -2.95315 -0.00001 0.00000 -0.00187 -0.00187 -2.95502 D56 -2.72506 0.00001 0.00000 0.00323 0.00320 -2.72186 D57 1.82163 0.00000 0.00000 0.00290 0.00292 1.82455 D58 0.01795 0.00001 0.00000 0.00202 0.00202 0.01996 D59 -1.10407 -0.00001 0.00000 -0.01052 -0.01051 -1.11458 D60 -3.05055 -0.00001 0.00000 -0.01131 -0.01130 -3.06185 D61 1.12439 -0.00001 0.00000 -0.01177 -0.01176 1.11263 D62 1.00690 0.00001 0.00000 -0.01068 -0.01068 0.99622 D63 -0.93959 0.00001 0.00000 -0.01146 -0.01146 -0.95105 D64 -3.04783 0.00001 0.00000 -0.01193 -0.01193 -3.05976 D65 3.12987 0.00001 0.00000 -0.01011 -0.01010 3.11977 D66 1.18339 0.00001 0.00000 -0.01090 -0.01089 1.17249 D67 -0.92486 0.00001 0.00000 -0.01136 -0.01136 -0.93622 D68 -0.00377 0.00000 0.00000 0.01289 0.01287 0.00911 D69 -1.86253 -0.00004 0.00000 0.00442 0.00439 -1.85813 D70 1.77340 -0.00007 0.00000 0.00118 0.00113 1.77453 D71 1.85730 0.00007 0.00000 0.01483 0.01484 1.87214 D72 -0.00146 0.00002 0.00000 0.00636 0.00636 0.00490 D73 -2.64872 0.00000 0.00000 0.00312 0.00309 -2.64563 D74 -1.77869 0.00007 0.00000 0.01376 0.01378 -1.76491 D75 2.64574 0.00003 0.00000 0.00529 0.00530 2.65104 D76 -0.00152 0.00000 0.00000 0.00205 0.00204 0.00052 D77 1.95089 -0.00004 0.00000 -0.00677 -0.00680 1.94409 D78 -1.20220 0.00002 0.00000 0.00039 0.00037 -1.20183 D79 -0.00308 -0.00005 0.00000 -0.00822 -0.00822 -0.01130 D80 3.12702 0.00002 0.00000 -0.00106 -0.00105 3.12597 D81 -2.68342 -0.00006 0.00000 -0.00671 -0.00672 -2.69014 D82 0.44668 0.00001 0.00000 0.00045 0.00045 0.44713 D83 -0.67908 -0.00002 0.00000 0.00901 0.00905 -0.67003 D84 1.25748 -0.00007 0.00000 0.00917 0.00915 1.26664 D85 -2.43886 -0.00007 0.00000 0.00775 0.00775 -2.43111 D86 -1.94836 -0.00001 0.00000 -0.00434 -0.00434 -1.95270 D87 1.20303 -0.00001 0.00000 0.00153 0.00154 1.20457 D88 0.00555 0.00000 0.00000 -0.00253 -0.00253 0.00302 D89 -3.12624 0.00000 0.00000 0.00334 0.00335 -3.12290 D90 2.68580 0.00003 0.00000 0.00033 0.00032 2.68613 D91 -0.44599 0.00002 0.00000 0.00621 0.00620 -0.43979 D92 0.67200 0.00004 0.00000 0.01449 0.01449 0.68649 D93 -1.26651 0.00007 0.00000 0.02231 0.02234 -1.24417 D94 2.42982 0.00005 0.00000 0.01899 0.01900 2.44883 D95 -0.00747 -0.00003 0.00000 -0.00264 -0.00264 -0.01011 D96 3.12637 -0.00003 0.00000 -0.00728 -0.00728 3.11909 D97 0.00656 0.00005 0.00000 0.00662 0.00661 0.01317 D98 -3.12594 0.00000 0.00000 0.00095 0.00094 -3.12500 D99 0.35568 0.00001 0.00000 -0.01851 -0.01852 0.33716 D100 -0.34173 -0.00004 0.00000 -0.02706 -0.02711 -0.36884 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.045128 0.001800 NO RMS Displacement 0.009177 0.001200 NO Predicted change in Energy=-6.318603D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.379851 -0.763270 -0.571227 2 6 0 2.377068 0.757988 -0.580433 3 6 0 1.306933 1.357741 0.267550 4 6 0 0.881342 0.702438 1.420720 5 6 0 0.876980 -0.693939 1.423021 6 6 0 1.302324 -1.355743 0.272594 7 6 0 -0.310869 -0.701570 -1.010547 8 6 0 -0.314579 0.706855 -1.005569 9 6 0 -1.482690 1.136295 -0.188201 10 6 0 -1.480612 -1.142877 -0.202017 11 8 0 -2.156363 -0.006804 0.285742 12 8 0 -1.953564 -2.224816 0.106893 13 8 0 -1.961375 2.213419 0.128522 14 1 0 3.365976 -1.126529 -0.167045 15 1 0 2.302935 -1.151765 -1.621460 16 1 0 3.366479 1.130079 -0.192334 17 1 0 2.288591 1.132120 -1.635197 18 1 0 1.157841 2.445357 0.166137 19 1 0 0.411170 1.261025 2.244270 20 1 0 0.402178 -1.246675 2.247849 21 1 0 1.147445 -2.442800 0.173400 22 1 0 0.091243 -1.340842 -1.800874 23 1 0 0.083322 1.354830 -1.790742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521289 0.000000 3 C 2.520593 1.491297 0.000000 4 C 2.891657 2.498978 1.392964 0.000000 5 C 2.498090 2.893473 2.393609 1.396386 0.000000 6 C 1.491349 2.520037 2.713492 2.394060 1.393694 7 C 2.727047 3.088740 2.914031 3.050191 2.708006 8 C 3.099980 2.725494 2.161894 2.705018 3.046323 9 C 4.321376 3.898037 2.835268 2.892318 3.393204 10 C 3.896613 4.317195 3.774120 3.408414 2.898367 11 O 4.678020 4.678371 3.722463 3.319465 3.311604 12 O 4.623251 5.303198 4.846789 4.281547 3.476745 13 O 5.310045 4.630656 3.381324 3.468988 4.264354 14 H 1.125949 2.168002 3.255784 3.469802 2.985054 15 H 1.122424 2.176325 3.295148 3.835864 3.392907 16 H 2.168355 1.126059 2.122512 2.993447 3.483392 17 H 2.175515 1.122644 2.152906 3.391696 3.831427 18 H 3.511738 2.211581 1.102462 2.165225 3.393203 19 H 3.987543 3.478038 2.172364 1.100598 2.171017 20 H 3.477364 3.989742 3.394576 2.170894 1.100588 21 H 2.212265 3.510738 3.805051 3.393986 2.166384 22 H 2.661457 3.334601 3.610905 3.895885 3.380735 23 H 3.353746 2.661266 2.394535 3.372823 3.893022 6 7 8 9 10 6 C 0.000000 7 C 2.162587 0.000000 8 C 2.915885 1.408439 0.000000 9 C 3.765487 2.329629 1.488958 0.000000 10 C 2.831130 1.488882 2.329557 2.279215 0.000000 11 O 3.712455 2.359855 2.359865 1.408947 1.408975 12 O 3.373952 2.503477 3.538155 3.406739 1.220534 13 O 4.838533 3.538194 2.503565 1.220512 3.406628 14 H 2.122376 3.796218 4.196534 5.350737 4.846742 15 H 2.151807 2.721739 3.268818 4.649776 4.041055 16 H 3.264384 4.188950 3.793502 4.849176 5.353570 17 H 3.286616 3.241882 2.711784 4.039354 4.629957 18 H 3.805334 3.666722 2.561895 2.968435 4.469048 19 H 3.395458 3.868715 3.375688 3.085317 3.916874 20 H 2.173428 3.379752 3.861962 3.894306 3.091524 21 H 1.102507 2.561306 3.667125 4.456264 2.955913 22 H 2.401294 1.093152 2.233890 3.348760 2.250836 23 H 3.618083 2.234474 1.093020 2.251287 3.347906 11 12 13 14 15 11 O 0.000000 12 O 2.234433 0.000000 13 O 2.234308 4.438295 0.000000 14 H 5.652878 5.438638 6.294703 0.000000 15 H 4.983342 4.717672 5.707122 1.801670 0.000000 16 H 5.658873 6.296644 5.446339 2.256749 2.894881 17 H 4.974411 5.683289 4.726745 2.901331 2.283971 18 H 4.124482 5.612029 3.128053 4.212510 4.176844 19 H 3.469214 4.723498 3.318496 4.499526 4.933984 20 H 3.454458 3.330162 4.695762 3.824951 4.312011 21 H 4.106317 3.109372 5.598853 2.601991 2.494685 22 H 3.344452 2.932955 4.535261 3.665952 2.226998 23 H 3.343953 4.534732 2.932837 4.423726 3.352366 16 17 18 19 20 16 H 0.000000 17 H 1.801028 0.000000 18 H 2.595485 2.499598 0.000000 19 H 3.832498 4.311797 2.505753 0.000000 20 H 4.515588 4.929023 4.305305 2.507719 0.000000 21 H 4.221770 4.165728 4.888174 4.306846 2.507883 22 H 4.406816 3.312299 4.397962 4.820297 4.061737 23 H 3.658489 2.221937 2.484595 4.049396 4.814532 21 22 23 21 H 0.000000 22 H 2.495523 0.000000 23 H 4.405929 2.695704 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401310 0.768765 -0.510071 2 6 0 -2.401468 -0.752435 -0.526458 3 6 0 -1.309598 -1.357936 0.289114 4 6 0 -0.851464 -0.708781 1.433255 5 6 0 -0.844573 0.687561 1.441961 6 6 0 -1.300058 1.355482 0.306709 7 6 0 0.276272 0.704730 -1.023137 8 6 0 0.277628 -0.703707 -1.024844 9 6 0 1.466901 -1.138913 -0.241760 10 6 0 1.468473 1.140299 -0.244864 11 8 0 2.155305 0.000831 0.218908 12 8 0 1.951610 2.219992 0.056041 13 8 0 1.952166 -2.218303 0.056709 14 1 0 -3.375366 1.131727 -0.077364 15 1 0 -2.352466 1.162085 -1.560189 16 1 0 -3.380549 -1.124732 -0.113174 17 1 0 -2.342538 -1.121729 -1.584985 18 1 0 -1.165259 -2.445304 0.178577 19 1 0 -0.359927 -1.272018 2.241013 20 1 0 -0.346410 1.235619 2.256062 21 1 0 -1.146029 2.442741 0.208395 22 1 0 -0.146179 1.348383 -1.799169 23 1 0 -0.142747 -1.347317 -1.801854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579798 0.8572247 0.6506833 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 468.5847521059 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002417 0.000307 0.000442 Ang= -0.28 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) = -0.514898046698E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 -0.000636533 -0.001074449 0.000429273 2 6 -0.000277788 0.001069748 0.000237649 3 6 0.000328124 0.000225233 -0.000511159 4 6 0.000124913 0.000573072 0.000013364 5 6 0.000492128 -0.001061803 -0.000454313 6 6 -0.000024006 0.000160680 0.000058947 7 6 0.000025843 -0.000285395 -0.000434916 8 6 0.000559451 0.000285914 0.000114411 9 6 -0.000471456 -0.000002425 -0.000379478 10 6 0.000303278 -0.000035698 0.000745178 11 8 -0.000078986 0.000002087 -0.000077595 12 8 -0.000093135 -0.000141054 -0.000176833 13 8 0.000145178 0.000185662 0.000166555 14 1 -0.000044678 -0.000254976 0.000060461 15 1 0.000127828 -0.000177901 -0.000006373 16 1 -0.000092537 0.000158820 0.000101691 17 1 0.000011413 0.000285400 0.000131850 18 1 0.000014341 -0.000047785 -0.000029438 19 1 -0.000047821 0.000080749 -0.000015106 20 1 -0.000038087 -0.000113840 -0.000086029 21 1 0.000020749 0.000142813 0.000022313 22 1 -0.000077288 -0.000024757 0.000150670 23 1 -0.000270932 0.000049904 -0.000061121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001074449 RMS 0.000333345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001362008 RMS 0.000169895 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 4 6 7 8 9 11 12 13 14 15 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06869 0.00001 0.00615 0.00968 0.01182 Eigenvalues --- 0.01232 0.01641 0.01715 0.01970 0.02039 Eigenvalues --- 0.02481 0.02980 0.03313 0.03424 0.03479 Eigenvalues --- 0.03534 0.03660 0.04443 0.04621 0.04794 Eigenvalues --- 0.05482 0.05865 0.06094 0.06951 0.07000 Eigenvalues --- 0.07317 0.07529 0.07996 0.08966 0.09196 Eigenvalues --- 0.09268 0.10807 0.11302 0.14075 0.15671 Eigenvalues --- 0.15809 0.17289 0.21336 0.22476 0.24025 Eigenvalues --- 0.24348 0.24998 0.27770 0.30402 0.30611 Eigenvalues --- 0.31031 0.32550 0.32741 0.32759 0.32876 Eigenvalues --- 0.33348 0.33374 0.33667 0.34663 0.34795 Eigenvalues --- 0.35406 0.38452 0.41856 0.44745 0.57612 Eigenvalues --- 0.62876 0.99590 1.054881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D75 R17 R13 1 0.54022 0.53962 0.13633 -0.13496 -0.13485 D82 D73 R8 R11 D81 1 -0.13356 -0.13193 -0.12712 0.11894 -0.11866 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.08425 0.01140 0.00009 -0.06869 2 R2 -0.04957 -0.03355 0.00004 0.00001 3 R3 0.06463 0.00634 0.00003 0.00615 4 R4 0.06244 0.00602 0.00015 0.00968 5 R5 -0.05011 -0.03457 -0.00005 0.01182 6 R6 0.06488 0.00498 -0.00030 0.01232 7 R7 0.06273 0.00528 0.00002 0.01641 8 R8 0.01617 -0.12712 0.00003 0.01715 9 R9 -0.32446 0.53962 -0.00009 0.01970 10 R10 0.03700 -0.00336 -0.00004 0.02039 11 R11 -0.02487 0.11894 -0.00007 0.02481 12 R12 0.03184 0.00256 0.00008 0.02980 13 R13 0.01818 -0.13485 0.00003 0.03313 14 R14 0.03182 0.00235 0.00032 0.03424 15 R15 -0.32376 0.54022 0.00031 0.03479 16 R16 0.03711 -0.00418 -0.00008 0.03534 17 R17 0.04938 -0.13496 -0.00020 0.03660 18 R18 0.02409 -0.00190 0.00007 0.04443 19 R19 0.03025 -0.00759 -0.00008 0.04621 20 R20 0.02412 -0.00066 -0.00007 0.04794 21 R21 0.03006 -0.00486 -0.00013 0.05482 22 R22 0.02180 -0.01001 -0.00004 0.05865 23 R23 0.04386 -0.00692 -0.00007 0.06094 24 R24 0.02181 -0.00965 0.00003 0.06951 25 R25 0.04391 -0.00726 0.00028 0.07000 26 R26 -0.26096 0.04176 0.00006 0.07317 27 R27 -0.26915 0.03668 -0.00015 0.07529 28 A1 0.01294 0.01775 0.00021 0.07996 29 A2 -0.00493 -0.00788 0.00013 0.08966 30 A3 -0.02660 0.00138 0.00001 0.09196 31 A4 0.01394 -0.02688 0.00000 0.09268 32 A5 -0.01265 0.00973 -0.00026 0.10807 33 A6 0.01891 0.00431 0.00000 0.11302 34 A7 0.01428 0.01814 -0.00015 0.14075 35 A8 -0.00463 -0.00999 0.00003 0.15671 36 A9 -0.02804 0.00199 -0.00017 0.15809 37 A10 0.01371 -0.02761 0.00009 0.17289 38 A11 -0.01145 0.00886 0.00027 0.21336 39 A12 0.01756 0.00715 -0.00025 0.22476 40 A13 0.00044 0.02200 0.00001 0.24025 41 A14 0.02141 -0.06198 0.00032 0.24348 42 A15 -0.01034 -0.00019 -0.00002 0.24998 43 A16 -0.03831 -0.02781 0.00128 0.27770 44 A17 0.01553 0.02485 0.00000 0.30402 45 A18 0.00331 -0.03175 0.00032 0.30611 46 A19 -0.00971 0.01782 0.00000 0.31031 47 A20 0.01082 0.01351 -0.00003 0.32550 48 A21 0.01608 -0.03068 -0.00001 0.32741 49 A22 -0.00968 0.01744 0.00011 0.32759 50 A23 0.01563 -0.02900 -0.00007 0.32876 51 A24 0.01132 0.01233 -0.00008 0.33348 52 A25 -0.00193 0.02331 0.00005 0.33374 53 A26 0.02198 -0.06076 0.00057 0.33667 54 A27 -0.00905 -0.00137 0.00027 0.34663 55 A28 -0.03607 -0.02874 0.00003 0.34795 56 A29 0.01613 0.02311 0.00051 0.35406 57 A30 0.00169 -0.02734 0.00032 0.38452 58 A31 0.01247 -0.01165 0.00108 0.41856 59 A32 0.06187 -0.02437 0.00000 0.44745 60 A33 -0.00087 -0.08862 0.00030 0.57612 61 A34 -0.01411 0.01665 0.00057 0.62876 62 A35 -0.02666 0.03525 -0.00002 0.99590 63 A36 0.00740 0.01294 0.00031 1.05488 64 A37 0.01124 -0.01760 0.000001000.00000 65 A38 0.06627 -0.02517 0.000001000.00000 66 A39 -0.00832 -0.08058 0.000001000.00000 67 A40 -0.01428 0.01629 0.000001000.00000 68 A41 -0.02509 0.03575 0.000001000.00000 69 A42 0.00888 0.01119 0.000001000.00000 70 A43 0.03069 -0.00648 0.000001000.00000 71 A44 0.08804 0.00762 0.000001000.00000 72 A45 -0.11909 -0.00102 0.000001000.00000 73 A46 0.03090 -0.00621 0.000001000.00000 74 A47 0.08792 0.00792 0.000001000.00000 75 A48 -0.11889 -0.00176 0.000001000.00000 76 A49 -0.03074 -0.01990 0.000001000.00000 77 A50 -0.02836 0.05731 0.000001000.00000 78 A51 -0.02464 0.06554 0.000001000.00000 79 A52 0.02156 0.06269 0.000001000.00000 80 A53 0.01520 0.05397 0.000001000.00000 81 D1 0.01144 0.00291 0.000001000.00000 82 D2 0.03489 -0.02739 0.000001000.00000 83 D3 0.03757 -0.02339 0.000001000.00000 84 D4 -0.01118 0.03103 0.000001000.00000 85 D5 0.01227 0.00073 0.000001000.00000 86 D6 0.01494 0.00473 0.000001000.00000 87 D7 -0.01608 0.02960 0.000001000.00000 88 D8 0.00737 -0.00070 0.000001000.00000 89 D9 0.01004 0.00330 0.000001000.00000 90 D10 -0.00529 0.10457 0.000001000.00000 91 D11 -0.03464 0.03890 0.000001000.00000 92 D12 -0.02298 -0.02385 0.000001000.00000 93 D13 0.00630 0.08711 0.000001000.00000 94 D14 -0.02305 0.02144 0.000001000.00000 95 D15 -0.01138 -0.04131 0.000001000.00000 96 D16 0.02985 0.08239 0.000001000.00000 97 D17 0.00050 0.01672 0.000001000.00000 98 D18 0.01217 -0.04602 0.000001000.00000 99 D19 -0.02844 0.03067 0.000001000.00000 100 D20 -0.03972 0.06124 0.000001000.00000 101 D21 -0.01927 0.03686 0.000001000.00000 102 D22 -0.01090 -0.11187 0.000001000.00000 103 D23 0.02095 -0.04610 0.000001000.00000 104 D24 0.00800 0.02196 0.000001000.00000 105 D25 -0.02360 -0.09146 0.000001000.00000 106 D26 0.00825 -0.02568 0.000001000.00000 107 D27 -0.00469 0.04238 0.000001000.00000 108 D28 -0.04607 -0.08922 0.000001000.00000 109 D29 -0.01422 -0.02345 0.000001000.00000 110 D30 -0.02717 0.04461 0.000001000.00000 111 D31 0.05030 -0.02705 0.000001000.00000 112 D32 0.06008 -0.05793 0.000001000.00000 113 D33 0.04001 -0.03381 0.000001000.00000 114 D34 0.01082 0.11646 0.000001000.00000 115 D35 -0.10598 0.11509 0.000001000.00000 116 D36 0.01287 0.03150 0.000001000.00000 117 D37 -0.10393 0.03013 0.000001000.00000 118 D38 -0.00296 -0.01686 0.000001000.00000 119 D39 -0.11976 -0.01823 0.000001000.00000 120 D40 -0.03382 0.01043 0.000001000.00000 121 D41 -0.01859 0.01230 0.000001000.00000 122 D42 -0.00619 0.00618 0.000001000.00000 123 D43 -0.03187 0.00421 0.000001000.00000 124 D44 -0.01664 0.00607 0.000001000.00000 125 D45 -0.00424 -0.00004 0.000001000.00000 126 D46 -0.03950 -0.00767 0.000001000.00000 127 D47 -0.02427 -0.00580 0.000001000.00000 128 D48 -0.01186 -0.01192 0.000001000.00000 129 D49 0.00320 -0.00239 0.000001000.00000 130 D50 -0.11435 -0.00895 0.000001000.00000 131 D51 0.11898 0.00337 0.000001000.00000 132 D52 0.00144 -0.00318 0.000001000.00000 133 D53 -0.00990 -0.11024 0.000001000.00000 134 D54 -0.01352 -0.02661 0.000001000.00000 135 D55 0.00270 0.01759 0.000001000.00000 136 D56 0.10863 -0.10774 0.000001000.00000 137 D57 0.10501 -0.02412 0.000001000.00000 138 D58 0.12123 0.02008 0.000001000.00000 139 D59 0.01877 -0.00671 0.000001000.00000 140 D60 0.00486 -0.01126 0.000001000.00000 141 D61 -0.00743 -0.00543 0.000001000.00000 142 D62 0.01487 0.00076 0.000001000.00000 143 D63 0.00096 -0.00379 0.000001000.00000 144 D64 -0.01133 0.00204 0.000001000.00000 145 D65 0.02330 0.01157 0.000001000.00000 146 D66 0.00939 0.00703 0.000001000.00000 147 D67 -0.00290 0.01285 0.000001000.00000 148 D68 0.01003 -0.00256 0.000001000.00000 149 D69 -0.06336 0.02626 0.000001000.00000 150 D70 -0.00360 -0.10665 0.000001000.00000 151 D71 0.07903 -0.02784 0.000001000.00000 152 D72 0.00563 0.00099 0.000001000.00000 153 D73 0.06539 -0.13193 0.000001000.00000 154 D74 0.01374 0.10751 0.000001000.00000 155 D75 -0.05966 0.13633 0.000001000.00000 156 D76 0.00010 0.00342 0.000001000.00000 157 D77 0.14274 -0.00199 0.000001000.00000 158 D78 0.12463 -0.01689 0.000001000.00000 159 D79 0.10873 0.01527 0.000001000.00000 160 D80 0.09061 0.00037 0.000001000.00000 161 D81 0.18085 -0.11866 0.000001000.00000 162 D82 0.16273 -0.13356 0.000001000.00000 163 D83 -0.02990 0.01405 0.000001000.00000 164 D84 -0.02162 -0.05996 0.000001000.00000 165 D85 -0.10212 0.09414 0.000001000.00000 166 D86 -0.15288 0.00724 0.000001000.00000 167 D87 -0.12085 -0.00303 0.000001000.00000 168 D88 -0.11843 -0.01695 0.000001000.00000 169 D89 -0.08639 -0.02722 0.000001000.00000 170 D90 -0.18521 0.11533 0.000001000.00000 171 D91 -0.15318 0.10506 0.000001000.00000 172 D92 0.04847 -0.01641 0.000001000.00000 173 D93 0.04681 0.05900 0.000001000.00000 174 D94 0.12146 -0.09286 0.000001000.00000 175 D95 0.18672 0.02666 0.000001000.00000 176 D96 0.16320 0.03488 0.000001000.00000 177 D97 -0.18309 -0.02619 0.000001000.00000 178 D98 -0.16926 -0.01443 0.000001000.00000 179 D99 0.00167 0.05506 0.000001000.00000 180 D100 -0.03540 -0.05533 0.000001000.00000 RFO step: Lambda0=1.174485819D-07 Lambda=-5.54680609D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04046552 RMS(Int)= 0.00142387 Iteration 2 RMS(Cart)= 0.00155299 RMS(Int)= 0.00045614 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00045613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87482 0.00136 0.00000 0.01822 0.01825 2.89307 R2 2.81824 -0.00056 0.00000 -0.00784 -0.00802 2.81022 R3 2.12774 0.00006 0.00000 0.00010 0.00010 2.12783 R4 2.12107 0.00005 0.00000 -0.00047 -0.00028 2.12079 R5 2.81814 -0.00064 0.00000 -0.00769 -0.00805 2.81009 R6 2.12794 0.00001 0.00000 -0.00053 -0.00053 2.12741 R7 2.12149 0.00002 0.00000 0.00272 0.00289 2.12438 R8 2.63232 0.00004 0.00000 0.00108 0.00134 2.63366 R9 4.08539 -0.00002 0.00000 -0.01678 -0.01687 4.06852 R10 2.08335 -0.00005 0.00000 -0.00008 -0.00008 2.08328 R11 2.63879 0.00086 0.00000 0.00374 0.00422 2.64300 R12 2.07983 0.00005 0.00000 0.00045 0.00045 2.08028 R13 2.63370 -0.00070 0.00000 -0.00633 -0.00614 2.62756 R14 2.07981 0.00001 0.00000 -0.00043 -0.00043 2.07938 R15 4.08670 -0.00005 0.00000 -0.01376 -0.01393 4.07277 R16 2.08344 -0.00015 0.00000 -0.00164 -0.00164 2.08180 R17 2.66156 0.00049 0.00000 0.00743 0.00688 2.66844 R18 2.81358 0.00016 0.00000 -0.00314 -0.00312 2.81045 R19 2.06576 -0.00012 0.00000 -0.00012 -0.00025 2.06551 R20 2.81372 0.00016 0.00000 -0.00089 -0.00092 2.81280 R21 2.06551 -0.00002 0.00000 -0.00054 -0.00090 2.06461 R22 2.66252 0.00013 0.00000 -0.00004 -0.00004 2.66249 R23 2.30643 0.00015 0.00000 0.00084 0.00084 2.30728 R24 2.66258 0.00013 0.00000 0.00068 0.00071 2.66329 R25 2.30647 0.00012 0.00000 0.00077 0.00077 2.30725 R26 4.20842 -0.00006 0.00000 0.03048 0.03074 4.23916 R27 4.19885 0.00004 0.00000 -0.10303 -0.10288 4.09597 A1 1.98162 0.00002 0.00000 -0.00132 -0.00262 1.97900 A2 1.90328 0.00017 0.00000 0.00378 0.00370 1.90698 A3 1.91806 -0.00002 0.00000 0.00489 0.00597 1.92403 A4 1.87708 -0.00016 0.00000 -0.00920 -0.00838 1.86869 A5 1.92027 0.00004 0.00000 -0.00384 -0.00422 1.91605 A6 1.85900 -0.00006 0.00000 0.00596 0.00581 1.86481 A7 1.98235 -0.00004 0.00000 -0.00142 -0.00260 1.97975 A8 1.90364 0.00014 0.00000 0.00672 0.00685 1.91049 A9 1.91674 0.00008 0.00000 0.00071 0.00192 1.91866 A10 1.87721 -0.00012 0.00000 0.00198 0.00264 1.87985 A11 1.92161 -0.00006 0.00000 -0.00609 -0.00668 1.91493 A12 1.85765 -0.00001 0.00000 -0.00175 -0.00197 1.85568 A13 2.09530 -0.00016 0.00000 0.00678 0.00672 2.10202 A14 1.65317 0.00010 0.00000 -0.00699 -0.00812 1.64506 A15 2.02805 0.00004 0.00000 -0.00354 -0.00350 2.02456 A16 1.68778 -0.00008 0.00000 -0.00660 -0.00609 1.68169 A17 2.09317 0.00010 0.00000 -0.00138 -0.00127 2.09190 A18 1.71269 0.00002 0.00000 0.00902 0.00940 1.72208 A19 2.06321 0.00001 0.00000 0.00391 0.00358 2.06679 A20 2.10740 -0.00008 0.00000 -0.00502 -0.00490 2.10250 A21 2.10013 0.00006 0.00000 -0.00058 -0.00042 2.09971 A22 2.06297 0.00012 0.00000 -0.00176 -0.00218 2.06079 A23 2.09994 0.00007 0.00000 0.00171 0.00184 2.10179 A24 2.10809 -0.00020 0.00000 -0.00255 -0.00240 2.10569 A25 2.09314 -0.00004 0.00000 -0.01220 -0.01251 2.08063 A26 1.65397 0.00004 0.00000 0.01069 0.00972 1.66369 A27 2.02896 0.00005 0.00000 0.00423 0.00444 2.03339 A28 1.68954 0.00000 0.00000 0.00929 0.00983 1.69937 A29 2.09393 -0.00003 0.00000 0.00111 0.00115 2.09508 A30 1.71134 0.00003 0.00000 -0.00255 -0.00236 1.70898 A31 1.87796 0.00010 0.00000 0.00829 0.00781 1.88577 A32 1.74588 -0.00010 0.00000 -0.01881 -0.01841 1.72747 A33 1.54847 -0.00006 0.00000 -0.00688 -0.00694 1.54153 A34 1.86754 -0.00003 0.00000 0.00065 0.00079 1.86833 A35 2.19977 0.00007 0.00000 0.00223 0.00198 2.20175 A36 2.10398 -0.00001 0.00000 0.00557 0.00564 2.10962 A37 1.87672 0.00000 0.00000 -0.00658 -0.00718 1.86954 A38 1.75007 0.00008 0.00000 0.03180 0.03227 1.78234 A39 1.54229 -0.00002 0.00000 -0.01619 -0.01614 1.52615 A40 1.86755 -0.00006 0.00000 -0.00147 -0.00135 1.86621 A41 2.20102 0.00013 0.00000 0.00411 0.00355 2.20457 A42 2.10476 -0.00010 0.00000 -0.00545 -0.00495 2.09982 A43 1.90262 0.00001 0.00000 -0.00047 -0.00061 1.90201 A44 2.35276 -0.00012 0.00000 -0.00123 -0.00135 2.35141 A45 2.02771 0.00012 0.00000 0.00207 0.00195 2.02967 A46 1.90266 -0.00001 0.00000 -0.00098 -0.00116 1.90150 A47 2.35269 -0.00010 0.00000 -0.00101 -0.00127 2.35142 A48 2.02783 0.00011 0.00000 0.00185 0.00160 2.02944 A49 1.88431 0.00009 0.00000 0.00227 0.00233 1.88665 A50 1.74449 -0.00011 0.00000 -0.03784 -0.03908 1.70541 A51 1.74913 -0.00001 0.00000 0.03697 0.03564 1.78477 A52 1.83115 -0.00001 0.00000 0.04062 0.03900 1.87015 A53 1.82513 -0.00010 0.00000 -0.01956 -0.02179 1.80334 D1 0.01087 -0.00003 0.00000 0.09270 0.09270 0.10357 D2 2.10426 -0.00011 0.00000 0.09902 0.09919 2.20345 D3 -2.14938 0.00001 0.00000 0.10117 0.10185 -2.04753 D4 -2.08163 0.00004 0.00000 0.10258 0.10244 -1.97918 D5 0.01176 -0.00003 0.00000 0.10890 0.10893 0.12070 D6 2.04131 0.00008 0.00000 0.11105 0.11159 2.15291 D7 2.16985 0.00002 0.00000 0.09046 0.08983 2.25968 D8 -2.01994 -0.00005 0.00000 0.09678 0.09632 -1.92362 D9 0.00960 0.00007 0.00000 0.09892 0.09898 0.10858 D10 -0.56829 -0.00009 0.00000 -0.07718 -0.07671 -0.64500 D11 1.18874 -0.00008 0.00000 -0.06224 -0.06196 1.12678 D12 2.95870 -0.00002 0.00000 -0.05878 -0.05869 2.90000 D13 1.53903 0.00002 0.00000 -0.07964 -0.07947 1.45955 D14 -2.98713 0.00003 0.00000 -0.06470 -0.06473 -3.05186 D15 -1.21717 0.00009 0.00000 -0.06124 -0.06146 -1.27863 D16 -2.72607 -0.00011 0.00000 -0.07970 -0.07940 -2.80547 D17 -0.96903 -0.00010 0.00000 -0.06476 -0.06466 -1.03369 D18 0.80092 -0.00005 0.00000 -0.06130 -0.06139 0.73953 D19 -1.59647 0.00003 0.00000 0.06560 0.06551 -1.53097 D20 0.59790 0.00007 0.00000 0.06466 0.06339 0.66129 D21 2.62737 -0.00013 0.00000 0.05514 0.05454 2.68191 D22 0.55264 0.00002 0.00000 -0.06904 -0.06919 0.48345 D23 -1.20227 0.00009 0.00000 -0.05839 -0.05837 -1.26063 D24 -2.97316 0.00001 0.00000 -0.06430 -0.06415 -3.03731 D25 -1.55568 -0.00005 0.00000 -0.07799 -0.07803 -1.63371 D26 2.97260 0.00002 0.00000 -0.06734 -0.06721 2.90539 D27 1.20170 -0.00006 0.00000 -0.07326 -0.07298 1.12872 D28 2.71024 0.00006 0.00000 -0.07382 -0.07364 2.63659 D29 0.95533 0.00013 0.00000 -0.06317 -0.06282 0.89251 D30 -0.81557 0.00005 0.00000 -0.06908 -0.06860 -0.88416 D31 1.61652 -0.00014 0.00000 0.06347 0.06331 1.67983 D32 -0.57879 -0.00011 0.00000 0.06910 0.06997 -0.50882 D33 -2.60835 0.00007 0.00000 0.07083 0.07133 -2.53702 D34 -0.58540 -0.00006 0.00000 0.01376 0.01442 -0.57098 D35 2.72449 -0.00001 0.00000 0.02515 0.02570 2.75019 D36 1.14984 -0.00003 0.00000 0.00301 0.00257 1.15241 D37 -1.82345 0.00002 0.00000 0.01440 0.01385 -1.80960 D38 2.95473 -0.00003 0.00000 0.00922 0.00958 2.96431 D39 -0.01856 0.00001 0.00000 0.02062 0.02085 0.00229 D40 1.10026 -0.00002 0.00000 -0.03618 -0.03607 1.06419 D41 3.04887 -0.00005 0.00000 -0.02681 -0.02657 3.02231 D42 -1.12567 -0.00015 0.00000 -0.03312 -0.03258 -1.15825 D43 -1.01230 0.00014 0.00000 -0.04069 -0.04047 -1.05277 D44 0.93631 0.00011 0.00000 -0.03132 -0.03096 0.90535 D45 3.04495 0.00001 0.00000 -0.03763 -0.03697 3.00798 D46 -3.13494 0.00005 0.00000 -0.03972 -0.03979 3.10846 D47 -1.18633 0.00002 0.00000 -0.03035 -0.03028 -1.21661 D48 0.92231 -0.00008 0.00000 -0.03666 -0.03629 0.88602 D49 0.00312 -0.00002 0.00000 0.00729 0.00731 0.01043 D50 -2.97267 0.00008 0.00000 0.02508 0.02508 -2.94759 D51 2.97714 -0.00008 0.00000 -0.00450 -0.00439 2.97274 D52 0.00135 0.00002 0.00000 0.01329 0.01338 0.01473 D53 0.58635 0.00011 0.00000 0.02375 0.02319 0.60954 D54 -1.15043 0.00007 0.00000 0.00823 0.00875 -1.14169 D55 -2.95502 0.00005 0.00000 0.00519 0.00511 -2.94991 D56 -2.72186 0.00003 0.00000 0.00629 0.00580 -2.71605 D57 1.82455 0.00000 0.00000 -0.00922 -0.00864 1.81591 D58 0.01996 -0.00003 0.00000 -0.01226 -0.01228 0.00768 D59 -1.11458 0.00004 0.00000 -0.03629 -0.03605 -1.15062 D60 -3.06185 0.00008 0.00000 -0.03189 -0.03173 -3.09357 D61 1.11263 0.00011 0.00000 -0.03475 -0.03492 1.07770 D62 0.99622 0.00001 0.00000 -0.04516 -0.04519 0.95103 D63 -0.95105 0.00005 0.00000 -0.04076 -0.04087 -0.99192 D64 -3.05976 0.00008 0.00000 -0.04361 -0.04407 -3.10383 D65 3.11977 -0.00001 0.00000 -0.04237 -0.04217 3.07759 D66 1.17249 0.00003 0.00000 -0.03797 -0.03785 1.13464 D67 -0.93622 0.00005 0.00000 -0.04082 -0.04105 -0.97726 D68 0.00911 0.00002 0.00000 0.05130 0.05139 0.06050 D69 -1.85813 -0.00004 0.00000 0.01879 0.01856 -1.83958 D70 1.77453 0.00005 0.00000 0.02651 0.02594 1.80047 D71 1.87214 -0.00006 0.00000 0.03380 0.03417 1.90631 D72 0.00490 -0.00012 0.00000 0.00128 0.00133 0.00623 D73 -2.64563 -0.00003 0.00000 0.00900 0.00872 -2.63691 D74 -1.76491 -0.00002 0.00000 0.05266 0.05333 -1.71157 D75 2.65104 -0.00008 0.00000 0.02015 0.02050 2.67153 D76 0.00052 0.00002 0.00000 0.02787 0.02788 0.02840 D77 1.94409 0.00018 0.00000 0.00135 0.00106 1.94516 D78 -1.20183 -0.00002 0.00000 -0.04161 -0.04175 -1.24358 D79 -0.01130 0.00013 0.00000 -0.00036 -0.00035 -0.01165 D80 3.12597 -0.00008 0.00000 -0.04331 -0.04317 3.08280 D81 -2.69014 0.00006 0.00000 -0.01694 -0.01714 -2.70728 D82 0.44713 -0.00015 0.00000 -0.05989 -0.05996 0.38717 D83 -0.67003 0.00003 0.00000 0.04546 0.04622 -0.62381 D84 1.26664 0.00012 0.00000 0.05119 0.05123 1.31787 D85 -2.43111 0.00017 0.00000 0.07097 0.07139 -2.35972 D86 -1.95270 0.00007 0.00000 -0.00696 -0.00678 -1.95948 D87 1.20457 -0.00009 0.00000 -0.03867 -0.03845 1.16612 D88 0.00302 0.00008 0.00000 -0.00180 -0.00189 0.00113 D89 -3.12290 -0.00008 0.00000 -0.03350 -0.03356 3.12673 D90 2.68613 0.00007 0.00000 -0.00586 -0.00595 2.68018 D91 -0.43979 -0.00009 0.00000 -0.03756 -0.03762 -0.47740 D92 0.68649 -0.00011 0.00000 0.05246 0.05197 0.73845 D93 -1.24417 -0.00012 0.00000 0.07219 0.07257 -1.17160 D94 2.44883 -0.00004 0.00000 0.07937 0.07951 2.52834 D95 -0.01011 0.00000 0.00000 0.00156 0.00166 -0.00845 D96 3.11909 0.00012 0.00000 0.02660 0.02672 -3.13737 D97 0.01317 -0.00007 0.00000 -0.00076 -0.00082 0.01235 D98 -3.12500 0.00009 0.00000 0.03322 0.03311 -3.09190 D99 0.33716 0.00005 0.00000 -0.09362 -0.09350 0.24366 D100 -0.36884 0.00005 0.00000 -0.10255 -0.10319 -0.47203 Item Value Threshold Converged? Maximum Force 0.001362 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.197749 0.001800 NO RMS Displacement 0.040474 0.001200 NO Predicted change in Energy=-2.987500D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.387743 -0.783670 -0.540173 2 6 0 2.360828 0.745292 -0.613323 3 6 0 1.324929 1.360836 0.258055 4 6 0 0.900586 0.712464 1.416444 5 6 0 0.873480 -0.685866 1.424647 6 6 0 1.284689 -1.355072 0.277297 7 6 0 -0.297318 -0.677269 -1.019926 8 6 0 -0.319777 0.734117 -0.981876 9 6 0 -1.497541 1.126797 -0.160769 10 6 0 -1.464540 -1.153329 -0.230742 11 8 0 -2.157889 -0.037381 0.279356 12 8 0 -1.944800 -2.247989 0.017789 13 8 0 -1.975627 2.189864 0.202629 14 1 0 3.354809 -1.116025 -0.068792 15 1 0 2.361687 -1.222273 -1.572861 16 1 0 3.361106 1.153633 -0.296978 17 1 0 2.206825 1.075411 -1.676841 18 1 0 1.198921 2.451835 0.162246 19 1 0 0.437795 1.281843 2.237097 20 1 0 0.377844 -1.228776 2.243416 21 1 0 1.109081 -2.438055 0.177704 22 1 0 0.132501 -1.294149 -1.813280 23 1 0 0.066294 1.408279 -1.750064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530948 0.000000 3 C 2.523024 1.487038 0.000000 4 C 2.877222 2.500668 1.393671 0.000000 5 C 2.482555 2.900645 2.398694 1.398617 0.000000 6 C 1.487106 2.522461 2.716275 2.391631 1.390447 7 C 2.729659 3.042161 2.901516 3.049956 2.710494 8 C 3.135195 2.705845 2.152966 2.691040 3.038350 9 C 4.346179 3.903506 2.862958 2.900050 3.379502 10 C 3.882329 4.287722 3.786962 3.433399 2.902615 11 O 4.678819 4.672072 3.753064 3.348060 3.304757 12 O 4.607220 5.281710 4.875703 4.337827 3.515989 13 O 5.332229 4.642996 3.403532 3.453789 4.228541 14 H 1.126000 2.179224 3.219020 3.401840 2.927865 15 H 1.122273 2.189070 3.331603 3.848892 3.389329 16 H 2.181679 1.125777 2.120615 3.030611 3.540626 17 H 2.186533 1.124173 2.145467 3.377336 3.807772 18 H 3.517838 2.205408 1.102422 2.165046 3.397754 19 H 3.972640 3.480063 2.170220 1.100835 2.172964 20 H 3.462106 3.998766 3.397753 2.173834 1.100359 21 H 2.210726 3.510882 3.805867 3.391713 2.163456 22 H 2.639603 3.250331 3.572290 3.879120 3.376867 23 H 3.414324 2.645112 2.370433 3.347682 3.887902 6 7 8 9 10 6 C 0.000000 7 C 2.155215 0.000000 8 C 2.919682 1.412078 0.000000 9 C 3.753982 2.330953 1.488470 0.000000 10 C 2.803045 1.487229 2.331767 2.281438 0.000000 11 O 3.686144 2.357820 2.358935 1.408929 1.409352 12 O 3.360691 2.501641 3.540197 3.408974 1.220942 13 O 4.816826 3.540031 2.502817 1.220957 3.409686 14 H 2.112420 3.799368 4.214182 5.346402 4.822214 15 H 2.144911 2.770032 3.371495 4.733474 4.055373 16 H 3.306796 4.154386 3.767489 4.860630 5.349141 17 H 3.252112 3.126365 2.642569 4.002929 4.531820 18 H 3.809611 3.664363 2.562423 3.021750 4.499519 19 H 3.392840 3.871267 3.351970 3.085340 3.954638 20 H 2.168858 3.377781 3.839549 3.853038 3.085697 21 H 1.101639 2.551988 3.667279 4.429132 2.905318 22 H 2.387836 1.093021 2.238225 3.353924 2.252731 23 H 3.637415 2.239381 1.092546 2.247370 3.348675 11 12 13 14 15 11 O 0.000000 12 O 2.236205 0.000000 13 O 2.236007 4.441808 0.000000 14 H 5.628012 5.419843 6.278227 0.000000 15 H 5.026057 4.704050 5.797184 1.805492 0.000000 16 H 5.675384 6.310527 5.459313 2.281109 2.876047 17 H 4.910778 5.581464 4.718826 2.950607 2.305243 18 H 4.180680 5.656164 3.185595 4.175028 4.226310 19 H 3.508657 4.802270 3.284535 4.424463 4.948508 20 H 3.421534 3.374446 4.625012 3.771120 4.301122 21 H 4.055448 3.063966 5.561806 2.617597 2.472170 22 H 3.347309 2.928789 4.543836 3.668547 2.243265 23 H 3.339981 4.531898 2.931438 4.473603 3.495717 16 17 18 19 20 16 H 0.000000 17 H 1.800696 0.000000 18 H 2.563446 2.508516 0.000000 19 H 3.870881 4.300115 2.500640 0.000000 20 H 4.585774 4.901312 4.307242 2.511342 0.000000 21 H 4.265813 4.121749 4.890739 4.304574 2.502844 22 H 4.326049 3.152181 4.367190 4.809832 4.064634 23 H 3.609998 2.167495 2.455358 4.006426 4.795728 21 22 23 21 H 0.000000 22 H 2.495245 0.000000 23 H 4.426961 2.703978 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403975 0.807037 -0.458889 2 6 0 -2.387572 -0.718770 -0.583167 3 6 0 -1.333214 -1.367833 0.240439 4 6 0 -0.875724 -0.760275 1.408298 5 6 0 -0.840523 0.636868 1.461980 6 6 0 -1.277163 1.345719 0.348329 7 6 0 0.267292 0.703729 -1.010884 8 6 0 0.282748 -0.708235 -1.020061 9 6 0 1.478896 -1.133571 -0.242975 10 6 0 1.456988 1.147752 -0.236729 11 8 0 2.156848 0.012191 0.218209 12 8 0 1.949621 2.231253 0.035370 13 8 0 1.960112 -2.210386 0.072681 14 1 0 -3.356775 1.128211 0.047960 15 1 0 -2.401868 1.279515 -1.476856 16 1 0 -3.381720 -1.132576 -0.254826 17 1 0 -2.262690 -1.014173 -1.660620 18 1 0 -1.215859 -2.455646 0.105436 19 1 0 -0.395314 -1.358767 2.197507 20 1 0 -0.321048 1.149945 2.285197 21 1 0 -1.098049 2.430554 0.280069 22 1 0 -0.179192 1.348633 -1.772098 23 1 0 -0.126646 -1.354692 -1.799899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574803 0.8579096 0.6500326 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 468.6363440672 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.008168 0.000663 0.000381 Ang= -0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.510525596455E-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 0.001537884 0.005140687 -0.002323500 2 6 0.002416625 -0.005474466 -0.001873932 3 6 -0.002179535 -0.000086526 0.001987659 4 6 -0.000443730 -0.001577354 0.000812192 5 6 -0.002940855 0.004296869 0.002793589 6 6 0.000016018 -0.001678050 -0.000944797 7 6 0.001938737 0.002125603 0.001124023 8 6 0.000534742 -0.002462818 -0.000951489 9 6 0.001015241 0.000140402 0.002706027 10 6 -0.002728228 0.000265683 -0.003018290 11 8 -0.000591509 0.000008553 0.000634357 12 8 0.001013482 0.000690861 0.001312631 13 8 -0.000425945 -0.001010153 -0.001056267 14 1 0.000467870 0.000679204 -0.000739788 15 1 0.000819945 0.001194821 -0.000195285 16 1 0.000081779 -0.001211319 0.000109550 17 1 0.000952390 -0.000805745 0.000528021 18 1 -0.000426626 0.000199896 0.000056653 19 1 0.000458707 -0.000180571 0.000291217 20 1 0.000293550 0.000260559 0.000675408 21 1 -0.000034960 -0.000725287 -0.000123482 22 1 -0.000922393 0.000319553 -0.000512117 23 1 -0.000853189 -0.000110399 -0.001292381 ------------------------------------------------------------------- Cartesian Forces: Max 0.005474466 RMS 0.001634319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006120455 RMS 0.000823630 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 --- -0.06865 -0.00030 0.00623 0.00964 0.01181 Eigenvalues --- 0.01345 0.01639 0.01719 0.01984 0.02054 Eigenvalues --- 0.02477 0.02983 0.03331 0.03441 0.03495 Eigenvalues --- 0.03551 0.03661 0.04422 0.04674 0.04764 Eigenvalues --- 0.05487 0.05846 0.06098 0.06963 0.07018 Eigenvalues --- 0.07299 0.07551 0.07975 0.08964 0.09126 Eigenvalues --- 0.09269 0.10721 0.11378 0.14071 0.15617 Eigenvalues --- 0.15779 0.17250 0.21330 0.22462 0.23978 Eigenvalues --- 0.24316 0.24985 0.27838 0.30222 0.30692 Eigenvalues --- 0.31034 0.32451 0.32742 0.32759 0.32898 Eigenvalues --- 0.33347 0.33375 0.33700 0.34671 0.34795 Eigenvalues --- 0.35408 0.38484 0.41928 0.44751 0.57612 Eigenvalues --- 0.62866 0.99591 1.054941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R15 R13 R17 D73 1 0.54038 0.53972 -0.13515 -0.13506 -0.13421 D75 D82 R8 R11 D81 1 0.13399 -0.13175 -0.12687 0.11898 -0.11738 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04868 0.01144 -0.00096 -0.06865 2 R2 -0.04168 -0.03305 0.00002 -0.00030 3 R3 0.04994 0.00635 0.00037 0.00623 4 R4 0.04863 0.00554 0.00046 0.00964 5 R5 -0.04421 -0.03501 0.00006 0.01181 6 R6 0.04958 0.00504 0.00183 0.01345 7 R7 0.05012 0.00568 -0.00022 0.01639 8 R8 0.01954 -0.12687 -0.00011 0.01719 9 R9 -0.30452 0.54038 0.00061 0.01984 10 R10 0.02969 -0.00337 -0.00008 0.02054 11 R11 -0.01944 0.11898 0.00067 0.02477 12 R12 0.02473 0.00256 -0.00049 0.02983 13 R13 0.01603 -0.13515 0.00049 0.03331 14 R14 0.02393 0.00236 -0.00049 0.03441 15 R15 -0.30259 0.53972 -0.00169 0.03495 16 R16 0.02839 -0.00417 -0.00046 0.03551 17 R17 0.05190 -0.13506 -0.00057 0.03661 18 R18 0.01683 -0.00157 -0.00054 0.04422 19 R19 0.02418 -0.00651 -0.00037 0.04674 20 R20 0.01916 -0.00101 0.00005 0.04764 21 R21 0.02419 -0.00579 0.00081 0.05487 22 R22 0.01733 -0.01014 -0.00036 0.05846 23 R23 0.03481 -0.00693 0.00025 0.06098 24 R24 0.01779 -0.00955 0.00053 0.06963 25 R25 0.03479 -0.00728 -0.00104 0.07018 26 R26 -0.16388 0.04292 -0.00010 0.07299 27 R27 -0.28497 0.03871 0.00053 0.07551 28 A1 0.00334 0.02056 -0.00025 0.07975 29 A2 0.00033 -0.00846 0.00021 0.08964 30 A3 -0.01411 0.00023 0.00050 0.09126 31 A4 0.00560 -0.02727 0.00012 0.09269 32 A5 -0.01298 0.00785 0.00086 0.10721 33 A6 0.01968 0.00542 -0.00004 0.11378 34 A7 0.00753 0.01576 -0.00011 0.14071 35 A8 0.00264 -0.00947 0.00035 0.15617 36 A9 -0.01809 0.00304 0.00063 0.15779 37 A10 0.01395 -0.02732 -0.00095 0.17250 38 A11 -0.01775 0.01078 -0.00139 0.21330 39 A12 0.01292 0.00595 0.00037 0.22462 40 A13 0.00170 0.02064 -0.00022 0.23978 41 A14 0.01560 -0.06248 -0.00114 0.24316 42 A15 -0.01241 0.00076 0.00003 0.24985 43 A16 -0.02978 -0.02690 -0.00561 0.27838 44 A17 0.00951 0.02439 -0.00132 0.30222 45 A18 0.01838 -0.03159 -0.00103 0.30692 46 A19 -0.00703 0.01828 0.00009 0.31034 47 A20 0.00438 0.01341 0.00047 0.32451 48 A21 0.01626 -0.03085 -0.00043 0.32742 49 A22 -0.01037 0.01737 -0.00075 0.32759 50 A23 0.01729 -0.02881 -0.00052 0.32898 51 A24 0.00629 0.01238 -0.00001 0.33347 52 A25 -0.01785 0.02534 -0.00025 0.33375 53 A26 0.03057 -0.06032 -0.00279 0.33700 54 A27 -0.00235 -0.00173 -0.00187 0.34671 55 A28 -0.01293 -0.02994 -0.00027 0.34795 56 A29 0.01070 0.02411 -0.00299 0.35408 57 A30 0.00619 -0.02788 -0.00385 0.38484 58 A31 0.01706 -0.01213 -0.00521 0.41928 59 A32 0.03892 -0.02274 0.00008 0.44751 60 A33 0.00456 -0.08856 -0.00158 0.57612 61 A34 -0.01027 0.01564 -0.00071 0.62866 62 A35 -0.02554 0.03540 0.00020 0.99591 63 A36 0.00887 0.01091 -0.00163 1.05494 64 A37 0.00354 -0.01718 0.000001000.00000 65 A38 0.08797 -0.02723 0.000001000.00000 66 A39 -0.01056 -0.07925 0.000001000.00000 67 A40 -0.01424 0.01740 0.000001000.00000 68 A41 -0.02309 0.03407 0.000001000.00000 69 A42 0.00090 0.01262 0.000001000.00000 70 A43 0.02395 -0.00707 0.000001000.00000 71 A44 0.06671 0.00786 0.000001000.00000 72 A45 -0.09069 -0.00091 0.000001000.00000 73 A46 0.02269 -0.00578 0.000001000.00000 74 A47 0.06648 0.00746 0.000001000.00000 75 A48 -0.09094 -0.00218 0.000001000.00000 76 A49 -0.02040 -0.01986 0.000001000.00000 77 A50 -0.06178 0.05738 0.000001000.00000 78 A51 0.00377 0.06571 0.000001000.00000 79 A52 0.04139 0.06486 0.000001000.00000 80 A53 -0.01706 0.05145 0.000001000.00000 81 D1 0.09046 -0.00085 0.000001000.00000 82 D2 0.11512 -0.03196 0.000001000.00000 83 D3 0.12188 -0.02852 0.000001000.00000 84 D4 0.08099 0.02629 0.000001000.00000 85 D5 0.10565 -0.00482 0.000001000.00000 86 D6 0.11241 -0.00139 0.000001000.00000 87 D7 0.06511 0.02460 0.000001000.00000 88 D8 0.08977 -0.00651 0.000001000.00000 89 D9 0.09653 -0.00307 0.000001000.00000 90 D10 -0.08419 0.10785 0.000001000.00000 91 D11 -0.08496 0.04271 0.000001000.00000 92 D12 -0.06225 -0.02112 0.000001000.00000 93 D13 -0.07790 0.09122 0.000001000.00000 94 D14 -0.07867 0.02607 0.000001000.00000 95 D15 -0.05596 -0.03776 0.000001000.00000 96 D16 -0.05828 0.08674 0.000001000.00000 97 D17 -0.05905 0.02160 0.000001000.00000 98 D18 -0.03634 -0.04223 0.000001000.00000 99 D19 0.03641 0.02776 0.000001000.00000 100 D20 0.02149 0.05978 0.000001000.00000 101 D21 0.03220 0.03460 0.000001000.00000 102 D22 -0.05509 -0.10834 0.000001000.00000 103 D23 -0.02996 -0.04238 0.000001000.00000 104 D24 -0.05648 0.02518 0.000001000.00000 105 D25 -0.07301 -0.08727 0.000001000.00000 106 D26 -0.04788 -0.02131 0.000001000.00000 107 D27 -0.07440 0.04625 0.000001000.00000 108 D28 -0.08668 -0.08499 0.000001000.00000 109 D29 -0.06155 -0.01903 0.000001000.00000 110 D30 -0.08806 0.04853 0.000001000.00000 111 D31 0.09562 -0.03064 0.000001000.00000 112 D32 0.11107 -0.06035 0.000001000.00000 113 D33 0.09657 -0.03689 0.000001000.00000 114 D34 0.00707 0.11682 0.000001000.00000 115 D35 -0.08000 0.11471 0.000001000.00000 116 D36 0.00757 0.03099 0.000001000.00000 117 D37 -0.07950 0.02888 0.000001000.00000 118 D38 0.01330 -0.01672 0.000001000.00000 119 D39 -0.07378 -0.01883 0.000001000.00000 120 D40 -0.05764 0.01030 0.000001000.00000 121 D41 -0.03515 0.01195 0.000001000.00000 122 D42 -0.03003 0.00520 0.000001000.00000 123 D43 -0.05750 0.00442 0.000001000.00000 124 D44 -0.03501 0.00607 0.000001000.00000 125 D45 -0.02989 -0.00068 0.000001000.00000 126 D46 -0.06411 -0.00711 0.000001000.00000 127 D47 -0.04162 -0.00546 0.000001000.00000 128 D48 -0.03650 -0.01221 0.000001000.00000 129 D49 0.00833 -0.00335 0.000001000.00000 130 D50 -0.07271 -0.01051 0.000001000.00000 131 D51 0.09400 0.00345 0.000001000.00000 132 D52 0.01296 -0.00371 0.000001000.00000 133 D53 0.02655 -0.11005 0.000001000.00000 134 D54 0.00263 -0.02772 0.000001000.00000 135 D55 0.00046 0.01754 0.000001000.00000 136 D56 0.10898 -0.10739 0.000001000.00000 137 D57 0.08506 -0.02506 0.000001000.00000 138 D58 0.08289 0.02020 0.000001000.00000 139 D59 -0.01384 -0.00707 0.000001000.00000 140 D60 -0.02369 -0.01120 0.000001000.00000 141 D61 -0.03581 -0.00612 0.000001000.00000 142 D62 -0.02826 0.00105 0.000001000.00000 143 D63 -0.03811 -0.00308 0.000001000.00000 144 D64 -0.05023 0.00200 0.000001000.00000 145 D65 -0.01884 0.01211 0.000001000.00000 146 D66 -0.02869 0.00797 0.000001000.00000 147 D67 -0.04081 0.01305 0.000001000.00000 148 D68 0.05375 -0.00712 0.000001000.00000 149 D69 -0.04106 0.02351 0.000001000.00000 150 D70 0.03256 -0.11021 0.000001000.00000 151 D71 0.10033 -0.03112 0.000001000.00000 152 D72 0.00551 -0.00049 0.000001000.00000 153 D73 0.07914 -0.13421 0.000001000.00000 154 D74 0.04612 0.10336 0.000001000.00000 155 D75 -0.04869 0.13399 0.000001000.00000 156 D76 0.02494 0.00027 0.000001000.00000 157 D77 0.11583 -0.00106 0.000001000.00000 158 D78 0.06279 -0.01543 0.000001000.00000 159 D79 0.08494 0.01649 0.000001000.00000 160 D80 0.03190 0.00212 0.000001000.00000 161 D81 0.14662 -0.11738 0.000001000.00000 162 D82 0.09358 -0.13175 0.000001000.00000 163 D83 0.02334 0.01001 0.000001000.00000 164 D84 0.04198 -0.06479 0.000001000.00000 165 D85 -0.02545 0.08903 0.000001000.00000 166 D86 -0.12998 0.00843 0.000001000.00000 167 D87 -0.13300 -0.00157 0.000001000.00000 168 D88 -0.09445 -0.01569 0.000001000.00000 169 D89 -0.09747 -0.02570 0.000001000.00000 170 D90 -0.17062 0.11562 0.000001000.00000 171 D91 -0.17364 0.10561 0.000001000.00000 172 D92 0.08150 -0.02123 0.000001000.00000 173 D93 0.09000 0.05370 0.000001000.00000 174 D94 0.17753 -0.09846 0.000001000.00000 175 D95 0.14804 0.02617 0.000001000.00000 176 D96 0.14902 0.03399 0.000001000.00000 177 D97 -0.14443 -0.02664 0.000001000.00000 178 D98 -0.10656 -0.01558 0.000001000.00000 179 D99 -0.08981 0.05483 0.000001000.00000 180 D100 -0.10651 -0.05454 0.000001000.00000 RFO step: Lambda0=1.330207483D-05 Lambda=-8.07031461D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05724426 RMS(Int)= 0.00282587 Iteration 2 RMS(Cart)= 0.00308262 RMS(Int)= 0.00090961 Iteration 3 RMS(Cart)= 0.00000715 RMS(Int)= 0.00090959 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89307 -0.00612 0.00000 -0.00840 -0.00833 2.88474 R2 2.81022 0.00297 0.00000 0.00316 0.00294 2.81316 R3 2.12783 -0.00011 0.00000 0.00022 0.00022 2.12805 R4 2.12079 -0.00034 0.00000 0.00090 0.00126 2.12205 R5 2.81009 0.00361 0.00000 0.00309 0.00238 2.81247 R6 2.12741 -0.00034 0.00000 0.00100 0.00100 2.12841 R7 2.12438 -0.00060 0.00000 -0.00331 -0.00285 2.12153 R8 2.63366 0.00053 0.00000 -0.00162 -0.00119 2.63246 R9 4.06852 0.00033 0.00000 0.01638 0.01601 4.08453 R10 2.08328 0.00024 0.00000 -0.00044 -0.00044 2.08284 R11 2.64300 -0.00277 0.00000 -0.00053 0.00042 2.64342 R12 2.08028 -0.00007 0.00000 -0.00033 -0.00033 2.07994 R13 2.62756 0.00441 0.00000 0.00073 0.00121 2.62877 R14 2.07938 0.00024 0.00000 0.00042 0.00042 2.07980 R15 4.07277 0.00004 0.00000 0.01089 0.01052 4.08328 R16 2.08180 0.00073 0.00000 0.00076 0.00076 2.08255 R17 2.66844 -0.00302 0.00000 -0.00440 -0.00549 2.66295 R18 2.81045 0.00077 0.00000 0.00323 0.00321 2.81367 R19 2.06551 0.00009 0.00000 0.00005 -0.00036 2.06515 R20 2.81280 0.00077 0.00000 0.00043 0.00041 2.81321 R21 2.06461 0.00053 0.00000 0.00072 0.00025 2.06486 R22 2.66249 -0.00034 0.00000 0.00043 0.00049 2.66298 R23 2.30728 -0.00103 0.00000 -0.00040 -0.00040 2.30687 R24 2.66329 -0.00025 0.00000 -0.00056 -0.00051 2.66278 R25 2.30725 -0.00075 0.00000 -0.00051 -0.00051 2.30673 R26 4.23916 0.00078 0.00000 -0.05458 -0.05436 4.18479 R27 4.09597 0.00073 0.00000 0.11867 0.11925 4.21522 A1 1.97900 -0.00016 0.00000 0.00600 0.00353 1.98254 A2 1.90698 -0.00052 0.00000 -0.00118 -0.00109 1.90588 A3 1.92403 -0.00016 0.00000 -0.00501 -0.00309 1.92094 A4 1.86869 0.00061 0.00000 0.00502 0.00643 1.87512 A5 1.91605 0.00030 0.00000 0.00233 0.00173 1.91778 A6 1.86481 -0.00004 0.00000 -0.00774 -0.00805 1.85677 A7 1.97975 0.00048 0.00000 0.00359 0.00139 1.98114 A8 1.91049 -0.00071 0.00000 -0.00539 -0.00535 1.90514 A9 1.91866 -0.00043 0.00000 0.00189 0.00425 1.92291 A10 1.87985 0.00037 0.00000 -0.00783 -0.00647 1.87337 A11 1.91493 0.00006 0.00000 0.00558 0.00423 1.91915 A12 1.85568 0.00022 0.00000 0.00179 0.00163 1.85731 A13 2.10202 0.00058 0.00000 -0.01138 -0.01152 2.09050 A14 1.64506 -0.00067 0.00000 0.01239 0.01011 1.65516 A15 2.02456 0.00004 0.00000 0.00510 0.00523 2.02979 A16 1.68169 0.00063 0.00000 0.00784 0.00885 1.69054 A17 2.09190 -0.00062 0.00000 0.00289 0.00310 2.09500 A18 1.72208 0.00004 0.00000 -0.01181 -0.01111 1.71098 A19 2.06679 -0.00026 0.00000 -0.00264 -0.00339 2.06340 A20 2.10250 0.00038 0.00000 0.00426 0.00460 2.10710 A21 2.09971 -0.00010 0.00000 0.00007 0.00044 2.10015 A22 2.06079 -0.00070 0.00000 0.00387 0.00318 2.06397 A23 2.10179 -0.00014 0.00000 -0.00163 -0.00131 2.10047 A24 2.10569 0.00091 0.00000 -0.00042 -0.00011 2.10558 A25 2.08063 0.00029 0.00000 0.01496 0.01450 2.09513 A26 1.66369 -0.00038 0.00000 -0.00983 -0.01190 1.65180 A27 2.03339 -0.00017 0.00000 -0.00560 -0.00522 2.02817 A28 1.69937 0.00006 0.00000 -0.01214 -0.01106 1.68831 A29 2.09508 -0.00001 0.00000 -0.00224 -0.00211 2.09297 A30 1.70898 0.00005 0.00000 0.00472 0.00519 1.71417 A31 1.88577 0.00002 0.00000 -0.00837 -0.00965 1.87613 A32 1.72747 0.00013 0.00000 0.02726 0.02832 1.75579 A33 1.54153 0.00025 0.00000 0.00102 0.00094 1.54247 A34 1.86833 -0.00002 0.00000 -0.00100 -0.00082 1.86751 A35 2.20175 -0.00041 0.00000 -0.00029 -0.00071 2.20104 A36 2.10962 0.00026 0.00000 -0.00765 -0.00737 2.10225 A37 1.86954 0.00006 0.00000 0.01133 0.01024 1.87979 A38 1.78234 -0.00063 0.00000 -0.03782 -0.03682 1.74551 A39 1.52615 0.00056 0.00000 0.02327 0.02305 1.54920 A40 1.86621 0.00020 0.00000 0.00133 0.00149 1.86770 A41 2.20457 -0.00063 0.00000 -0.00423 -0.00520 2.19937 A42 2.09982 0.00039 0.00000 0.00220 0.00322 2.10304 A43 1.90201 0.00036 0.00000 0.00042 0.00026 1.90227 A44 2.35141 0.00016 0.00000 0.00078 0.00082 2.35223 A45 2.02967 -0.00051 0.00000 -0.00102 -0.00098 2.02869 A46 1.90150 0.00047 0.00000 0.00094 0.00076 1.90226 A47 2.35142 0.00011 0.00000 0.00070 0.00071 2.35213 A48 2.02944 -0.00054 0.00000 -0.00093 -0.00090 2.02853 A49 1.88665 -0.00102 0.00000 -0.00158 -0.00167 1.88498 A50 1.70541 -0.00004 0.00000 0.05275 0.05039 1.75580 A51 1.78477 0.00042 0.00000 -0.04424 -0.04746 1.73731 A52 1.87015 0.00017 0.00000 -0.04664 -0.05004 1.82011 A53 1.80334 -0.00024 0.00000 0.03804 0.03328 1.83663 D1 0.10357 -0.00013 0.00000 -0.12749 -0.12750 -0.02393 D2 2.20345 0.00016 0.00000 -0.13891 -0.13859 2.06486 D3 -2.04753 -0.00023 0.00000 -0.13879 -0.13729 -2.18482 D4 -1.97918 -0.00044 0.00000 -0.13689 -0.13718 -2.11636 D5 0.12070 -0.00014 0.00000 -0.14832 -0.14827 -0.02757 D6 2.15291 -0.00053 0.00000 -0.14819 -0.14697 2.00594 D7 2.25968 0.00002 0.00000 -0.12389 -0.12501 2.13467 D8 -1.92362 0.00032 0.00000 -0.13531 -0.13610 -2.05973 D9 0.10858 -0.00007 0.00000 -0.13518 -0.13480 -0.02622 D10 -0.64500 0.00036 0.00000 0.09961 0.10030 -0.54470 D11 1.12678 0.00027 0.00000 0.08280 0.08318 1.20996 D12 2.90000 0.00009 0.00000 0.08186 0.08184 2.98184 D13 1.45955 0.00002 0.00000 0.10524 0.10555 1.56510 D14 -3.05186 -0.00007 0.00000 0.08844 0.08843 -2.96342 D15 -1.27863 -0.00025 0.00000 0.08749 0.08709 -1.19154 D16 -2.80547 0.00046 0.00000 0.10005 0.10046 -2.70501 D17 -1.03369 0.00037 0.00000 0.08325 0.08334 -0.95035 D18 0.73953 0.00019 0.00000 0.08230 0.08200 0.82152 D19 -1.53097 -0.00029 0.00000 -0.09067 -0.09029 -1.62126 D20 0.66129 -0.00040 0.00000 -0.08488 -0.08673 0.57456 D21 2.68191 0.00045 0.00000 -0.08199 -0.08267 2.59924 D22 0.48345 0.00029 0.00000 0.09588 0.09529 0.57874 D23 -1.26063 -0.00015 0.00000 0.08115 0.08097 -1.17967 D24 -3.03731 0.00014 0.00000 0.08719 0.08732 -2.94999 D25 -1.63371 0.00061 0.00000 0.10588 0.10566 -1.52805 D26 2.90539 0.00018 0.00000 0.09116 0.09134 2.99673 D27 1.12872 0.00047 0.00000 0.09719 0.09769 1.22641 D28 2.63659 0.00012 0.00000 0.10513 0.10507 2.74167 D29 0.89251 -0.00032 0.00000 0.09040 0.09075 0.98326 D30 -0.88416 -0.00003 0.00000 0.09644 0.09711 -0.78706 D31 1.67983 0.00054 0.00000 -0.09639 -0.09647 1.58336 D32 -0.50882 0.00019 0.00000 -0.10619 -0.10424 -0.61306 D33 -2.53702 -0.00040 0.00000 -0.10077 -0.09964 -2.63667 D34 -0.57098 0.00006 0.00000 -0.01823 -0.01709 -0.58807 D35 2.75019 -0.00012 0.00000 -0.02886 -0.02780 2.72239 D36 1.15241 -0.00023 0.00000 -0.00116 -0.00228 1.15014 D37 -1.80960 -0.00041 0.00000 -0.01178 -0.01299 -1.82259 D38 2.96431 0.00005 0.00000 -0.00952 -0.00912 2.95519 D39 0.00229 -0.00013 0.00000 -0.02014 -0.01983 -0.01754 D40 1.06419 -0.00004 0.00000 0.05591 0.05610 1.12029 D41 3.02231 -0.00005 0.00000 0.04555 0.04584 3.06815 D42 -1.15825 0.00042 0.00000 0.05016 0.05108 -1.10717 D43 -1.05277 -0.00061 0.00000 0.06411 0.06455 -0.98821 D44 0.90535 -0.00063 0.00000 0.05374 0.05430 0.95965 D45 3.00798 -0.00015 0.00000 0.05836 0.05954 3.06752 D46 3.10846 -0.00013 0.00000 0.06182 0.06170 -3.11302 D47 -1.21661 -0.00014 0.00000 0.05146 0.05145 -1.16516 D48 0.88602 0.00033 0.00000 0.05607 0.05669 0.94271 D49 0.01043 0.00014 0.00000 -0.01790 -0.01790 -0.00746 D50 -2.94759 -0.00034 0.00000 -0.02893 -0.02896 -2.97654 D51 2.97274 0.00037 0.00000 -0.00685 -0.00678 2.96596 D52 0.01473 -0.00011 0.00000 -0.01788 -0.01784 -0.00312 D53 0.60954 -0.00040 0.00000 -0.02170 -0.02273 0.58681 D54 -1.14169 -0.00006 0.00000 -0.00651 -0.00542 -1.14710 D55 -2.94991 -0.00016 0.00000 -0.00390 -0.00411 -2.95402 D56 -2.71605 -0.00004 0.00000 -0.01077 -0.01177 -2.72783 D57 1.81591 0.00031 0.00000 0.00441 0.00554 1.82145 D58 0.00768 0.00021 0.00000 0.00702 0.00685 0.01453 D59 -1.15062 -0.00010 0.00000 0.05589 0.05620 -1.09442 D60 -3.09357 -0.00014 0.00000 0.04824 0.04842 -3.04516 D61 1.07770 -0.00045 0.00000 0.05418 0.05377 1.13148 D62 0.95103 0.00012 0.00000 0.06697 0.06677 1.01780 D63 -0.99192 0.00009 0.00000 0.05933 0.05899 -0.93294 D64 -3.10383 -0.00022 0.00000 0.06527 0.06434 -3.03949 D65 3.07759 0.00014 0.00000 0.06281 0.06310 3.14070 D66 1.13464 0.00011 0.00000 0.05517 0.05532 1.18996 D67 -0.97726 -0.00020 0.00000 0.06110 0.06067 -0.91659 D68 0.06050 -0.00031 0.00000 -0.07724 -0.07727 -0.01677 D69 -1.83958 0.00029 0.00000 -0.03991 -0.04063 -1.88021 D70 1.80047 0.00020 0.00000 -0.03943 -0.04097 1.75950 D71 1.90631 -0.00016 0.00000 -0.05032 -0.04964 1.85666 D72 0.00623 0.00043 0.00000 -0.01299 -0.01300 -0.00677 D73 -2.63691 0.00034 0.00000 -0.01251 -0.01335 -2.65025 D74 -1.71157 -0.00044 0.00000 -0.07167 -0.07038 -1.78195 D75 2.67153 0.00015 0.00000 -0.03434 -0.03374 2.63779 D76 0.02840 0.00006 0.00000 -0.03386 -0.03409 -0.00569 D77 1.94516 -0.00041 0.00000 0.01369 0.01301 1.95817 D78 -1.24358 0.00062 0.00000 0.03387 0.03338 -1.21020 D79 -0.01165 -0.00047 0.00000 0.01231 0.01245 0.00080 D80 3.08280 0.00056 0.00000 0.03249 0.03281 3.11561 D81 -2.70728 0.00001 0.00000 0.03000 0.02972 -2.67756 D82 0.38717 0.00104 0.00000 0.05018 0.05009 0.43726 D83 -0.62381 -0.00045 0.00000 -0.06816 -0.06671 -0.69052 D84 1.31787 -0.00034 0.00000 -0.07802 -0.07834 1.23953 D85 -2.35972 -0.00076 0.00000 -0.10006 -0.09969 -2.45941 D86 -1.95948 -0.00014 0.00000 0.01240 0.01285 -1.94663 D87 1.16612 0.00060 0.00000 0.02763 0.02803 1.19415 D88 0.00113 -0.00027 0.00000 0.00962 0.00952 0.01064 D89 3.12673 0.00048 0.00000 0.02484 0.02470 -3.13176 D90 2.68018 -0.00053 0.00000 0.00699 0.00699 2.68716 D91 -0.47740 0.00022 0.00000 0.02221 0.02217 -0.45524 D92 0.73845 0.00038 0.00000 -0.07723 -0.07860 0.65985 D93 -1.17160 0.00002 0.00000 -0.10836 -0.10798 -1.27958 D94 2.52834 0.00001 0.00000 -0.10727 -0.10748 2.42086 D95 -0.00845 -0.00002 0.00000 -0.00188 -0.00167 -0.01012 D96 -3.13737 -0.00062 0.00000 -0.01396 -0.01370 3.13211 D97 0.01235 0.00029 0.00000 -0.00625 -0.00646 0.00589 D98 -3.09190 -0.00054 0.00000 -0.02228 -0.02261 -3.11451 D99 0.24366 0.00014 0.00000 0.13253 0.13280 0.37646 D100 -0.47203 0.00023 0.00000 0.15666 0.15540 -0.31663 Item Value Threshold Converged? Maximum Force 0.006120 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.271804 0.001800 NO RMS Displacement 0.057201 0.001200 NO Predicted change in Energy=-5.079601D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.374340 -0.757222 -0.582950 2 6 0 2.379265 0.769237 -0.567882 3 6 0 1.299747 1.358200 0.270445 4 6 0 0.878387 0.695965 1.421296 5 6 0 0.889287 -0.702832 1.421141 6 6 0 1.311596 -1.358002 0.268958 7 6 0 -0.314554 -0.713343 -0.999512 8 6 0 -0.308885 0.695759 -1.012248 9 6 0 -1.480454 1.143269 -0.210154 10 6 0 -1.484395 -1.136597 -0.181444 11 8 0 -2.159741 0.010445 0.280852 12 8 0 -1.968201 -2.211677 0.135051 13 8 0 -1.949610 2.228156 0.095021 14 1 0 3.364967 -1.134513 -0.202886 15 1 0 2.276014 -1.131728 -1.637022 16 1 0 3.361741 1.131592 -0.153146 17 1 0 2.311067 1.167005 -1.615503 18 1 0 1.140280 2.444078 0.169140 19 1 0 0.399511 1.247963 2.244354 20 1 0 0.421764 -1.262658 2.245336 21 1 0 1.166175 -2.445975 0.170688 22 1 0 0.078782 -1.366088 -1.782768 23 1 0 0.094540 1.329481 -1.805715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526541 0.000000 3 C 2.521515 1.488297 0.000000 4 C 2.892512 2.492957 1.393039 0.000000 5 C 2.494939 2.888466 2.395919 1.398839 0.000000 6 C 1.488660 2.522967 2.716228 2.394647 1.391085 7 C 2.721323 3.104997 2.917199 3.044597 2.703499 8 C 3.081419 2.725621 2.161441 2.707721 3.051730 9 C 4.313963 3.894265 2.829609 2.902730 3.418316 10 C 3.898072 4.325437 3.765589 3.392610 2.896687 11 O 4.679033 4.679604 3.712763 3.316742 3.332506 12 O 4.635583 5.317935 4.841678 4.267538 3.477913 13 O 5.297987 4.615956 3.368371 3.479107 4.290527 14 H 1.126117 2.174648 3.271512 3.488796 2.992124 15 H 1.122938 2.183435 3.285006 3.827157 3.385162 16 H 2.174237 1.126307 2.117215 2.972488 3.457820 17 H 2.184678 1.122666 2.148516 3.390664 3.839135 18 H 3.512387 2.209837 1.102191 2.166191 3.396108 19 H 3.989280 3.472359 2.172301 1.100658 2.173283 20 H 3.473790 3.984294 3.397049 2.173419 1.100582 21 H 2.208963 3.514919 3.807826 3.393911 2.163065 22 H 2.660802 3.365677 3.623283 3.893258 3.370736 23 H 3.323698 2.658208 2.400789 3.380734 3.895448 6 7 8 9 10 6 C 0.000000 7 C 2.160779 0.000000 8 C 2.912968 1.409172 0.000000 9 C 3.779080 2.330111 1.488689 0.000000 10 C 2.840678 1.488929 2.330148 2.280051 0.000000 11 O 3.731350 2.359644 2.359541 1.409187 1.409083 12 O 3.391720 2.503356 3.538759 3.407745 1.220670 13 O 4.850387 3.538903 2.503251 1.220746 3.407994 14 H 2.118706 3.788255 4.183558 5.354106 4.849410 15 H 2.148037 2.700464 3.226725 4.617642 4.032295 16 H 3.252590 4.199436 3.794931 4.842545 5.350749 17 H 3.305419 3.287710 2.729494 4.043661 4.665687 18 H 3.807247 3.667642 2.559761 2.950290 4.453433 19 H 3.394870 3.857367 3.378196 3.093515 3.888409 20 H 2.169553 3.372381 3.870543 3.928912 3.088462 21 H 1.102039 2.562019 3.666829 4.475752 2.977245 22 H 2.393633 1.092830 2.234994 3.346820 2.249540 23 H 3.606669 2.233932 1.092678 2.249688 3.348557 11 12 13 14 15 11 O 0.000000 12 O 2.235122 0.000000 13 O 2.235382 4.440053 0.000000 14 H 5.662803 5.451346 6.296112 0.000000 15 H 4.965755 4.724394 5.669629 1.800715 0.000000 16 H 5.650849 6.298317 5.429042 2.266653 2.916043 17 H 4.992185 5.726436 4.712250 2.898824 2.299101 18 H 4.101852 5.598203 3.098312 4.230124 4.163953 19 H 3.454933 4.693009 3.331483 4.523174 4.924355 20 H 3.484847 3.326541 4.736355 3.830490 4.304426 21 H 4.136164 3.143323 5.617948 2.587311 2.495356 22 H 3.341310 2.929709 4.534210 3.653583 2.214497 23 H 3.342963 4.534455 2.932399 4.397274 3.293150 16 17 18 19 20 16 H 0.000000 17 H 1.801016 0.000000 18 H 2.600265 2.487289 0.000000 19 H 3.812657 4.308027 2.507178 0.000000 20 H 4.486492 4.937490 4.308915 2.510720 0.000000 21 H 4.210031 4.189854 4.890122 4.305002 2.501710 22 H 4.435301 3.380478 4.410679 4.811844 4.044003 23 H 3.666708 2.230598 2.497188 4.062352 4.820506 21 22 23 21 H 0.000000 22 H 2.482855 0.000000 23 H 4.394159 2.695712 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.396795 0.753888 -0.535082 2 6 0 -2.401049 -0.772382 -0.506666 3 6 0 -1.300135 -1.354101 0.308575 4 6 0 -0.849317 -0.681933 1.442380 5 6 0 -0.860473 0.716810 1.430385 6 6 0 -1.312516 1.361986 0.283858 7 6 0 0.280452 0.706292 -1.020551 8 6 0 0.274715 -0.702868 -1.020925 9 6 0 1.466689 -1.143456 -0.245506 10 6 0 1.470952 1.136574 -0.236664 11 8 0 2.158222 -0.006446 0.217959 12 8 0 1.962573 2.214337 0.057904 13 8 0 1.943769 -2.225676 0.056840 14 1 0 -3.377346 1.134499 -0.132846 15 1 0 -2.325791 1.119241 -1.594548 16 1 0 -3.372421 -1.131089 -0.063572 17 1 0 -2.359855 -1.179218 -1.552213 18 1 0 -1.143137 -2.440823 0.212598 19 1 0 -0.349244 -1.226797 2.257548 20 1 0 -0.371925 1.283739 2.237349 21 1 0 -1.169881 2.449061 0.172441 22 1 0 -0.133099 1.352240 -1.799014 23 1 0 -0.148950 -1.343426 -1.798187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573029 0.8568887 0.6499064 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 468.5114641986 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.012410 -0.000025 -0.000210 Ang= 1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514422178982E-01 A.U. after 15 cycles NFock= 14 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 0.001224082 0.002311378 -0.001254636 2 6 0.001186442 -0.002416378 -0.001009430 3 6 -0.001222321 -0.000069396 0.001065035 4 6 -0.000117275 -0.001335092 0.000340217 5 6 -0.001132041 0.002596692 0.001572195 6 6 -0.000152179 -0.000813998 -0.000513276 7 6 0.000395543 0.000572907 0.000166339 8 6 -0.000399642 -0.000680123 -0.000576964 9 6 0.000440926 0.000064244 0.001359575 10 6 -0.001147964 0.000036837 -0.001102832 11 8 -0.000032799 0.000039957 0.000211863 12 8 0.000452631 0.000309362 0.000446130 13 8 -0.000129284 -0.000429888 -0.000425750 14 1 0.000087160 0.000517291 -0.000053999 15 1 0.000344183 0.000575252 0.000057729 16 1 0.000101811 -0.000433013 -0.000172854 17 1 0.000216619 -0.000733617 -0.000014571 18 1 -0.000129107 0.000158238 0.000074508 19 1 0.000057562 -0.000127677 0.000001624 20 1 -0.000006675 0.000183555 0.000228145 21 1 -0.000116715 -0.000382129 -0.000132227 22 1 -0.000062031 -0.000114193 -0.000157640 23 1 0.000141073 0.000169792 -0.000109182 ------------------------------------------------------------------- Cartesian Forces: Max 0.002596692 RMS 0.000776716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002822909 RMS 0.000395347 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 6 7 8 9 11 12 13 14 15 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06928 0.00102 0.00631 0.00851 0.01180 Eigenvalues --- 0.01418 0.01656 0.01717 0.01988 0.02042 Eigenvalues --- 0.02477 0.02983 0.03274 0.03435 0.03479 Eigenvalues --- 0.03605 0.03690 0.04462 0.04591 0.04791 Eigenvalues --- 0.05483 0.05827 0.06109 0.06937 0.07051 Eigenvalues --- 0.07311 0.07520 0.07979 0.08953 0.09207 Eigenvalues --- 0.09234 0.10804 0.11299 0.14076 0.15659 Eigenvalues --- 0.15804 0.17293 0.21360 0.22393 0.24022 Eigenvalues --- 0.24352 0.24996 0.28072 0.30413 0.30624 Eigenvalues --- 0.31032 0.32555 0.32743 0.32765 0.32889 Eigenvalues --- 0.33350 0.33375 0.33739 0.34693 0.34796 Eigenvalues --- 0.35510 0.38542 0.42138 0.44747 0.57856 Eigenvalues --- 0.63284 0.99591 1.056031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D75 R17 D73 1 0.54283 0.54022 0.13759 -0.13687 -0.13108 R13 R8 D82 D81 R11 1 -0.13041 -0.12702 -0.12544 -0.12032 0.11674 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.07074 0.00451 -0.00042 -0.06928 2 R2 -0.05427 -0.03027 -0.00021 0.00102 3 R3 0.06332 0.00625 0.00012 0.00631 4 R4 0.06166 0.00623 -0.00010 0.00851 5 R5 -0.05434 -0.03097 0.00007 0.01180 6 R6 0.06375 0.00542 0.00046 0.01418 7 R7 0.06149 0.00542 -0.00010 0.01656 8 R8 0.01703 -0.12702 -0.00007 0.01717 9 R9 -0.32121 0.54022 0.00022 0.01988 10 R10 0.03558 -0.00282 0.00018 0.02042 11 R11 -0.01940 0.11674 0.00022 0.02477 12 R12 0.03112 0.00266 -0.00016 0.02983 13 R13 0.01223 -0.13041 -0.00006 0.03274 14 R14 0.03096 0.00273 0.00013 0.03435 15 R15 -0.32315 0.54283 0.00008 0.03479 16 R16 0.03526 -0.00314 0.00022 0.03605 17 R17 0.05067 -0.13687 0.00088 0.03690 18 R18 0.02370 -0.00189 -0.00022 0.04462 19 R19 0.02905 -0.00700 0.00015 0.04591 20 R20 0.02307 -0.00042 0.00007 0.04791 21 R21 0.02855 -0.00408 0.00030 0.05483 22 R22 0.02172 -0.01062 0.00011 0.05827 23 R23 0.04326 -0.00733 0.00010 0.06109 24 R24 0.02144 -0.01031 -0.00004 0.06937 25 R25 0.04309 -0.00763 -0.00054 0.07051 26 R26 -0.27950 0.04499 -0.00004 0.07311 27 R27 -0.24302 0.04453 0.00011 0.07520 28 A1 0.01410 0.01686 -0.00035 0.07979 29 A2 -0.00189 -0.00938 -0.00032 0.08953 30 A3 -0.02243 0.00086 0.00020 0.09207 31 A4 0.01121 -0.02466 -0.00002 0.09234 32 A5 -0.01589 0.01024 0.00037 0.10804 33 A6 0.01619 0.00456 -0.00011 0.11299 34 A7 0.01166 0.01947 0.00015 0.14076 35 A8 -0.00254 -0.01175 0.00013 0.15659 36 A9 -0.02045 -0.00034 0.00028 0.15804 37 A10 0.00934 -0.02659 0.00029 0.17293 38 A11 -0.01317 0.01039 -0.00059 0.21360 39 A12 0.01658 0.00720 0.00005 0.22393 40 A13 -0.00571 0.02312 0.00007 0.24022 41 A14 0.02343 -0.06260 -0.00037 0.24352 42 A15 -0.00754 0.00016 -0.00002 0.24996 43 A16 -0.03329 -0.02623 -0.00283 0.28072 44 A17 0.01670 0.02409 -0.00016 0.30413 45 A18 0.00179 -0.03354 -0.00098 0.30624 46 A19 -0.00901 0.01696 0.00004 0.31032 47 A20 0.00996 0.01396 -0.00023 0.32555 48 A21 0.01584 -0.03032 -0.00006 0.32743 49 A22 -0.00883 0.01701 -0.00034 0.32765 50 A23 0.01668 -0.02935 -0.00001 0.32889 51 A24 0.00861 0.01337 0.00014 0.33350 52 A25 0.00001 0.02347 -0.00010 0.33375 53 A26 0.01983 -0.06262 -0.00142 0.33739 54 A27 -0.01026 -0.00075 -0.00075 0.34693 55 A28 -0.03634 -0.02720 -0.00016 0.34796 56 A29 0.01476 0.02283 -0.00105 0.35510 57 A30 0.00580 -0.02856 -0.00129 0.38542 58 A31 0.01049 -0.01302 -0.00306 0.42138 59 A32 0.07268 -0.02626 0.00005 0.44747 60 A33 -0.00710 -0.08426 -0.00066 0.57856 61 A34 -0.01442 0.01688 -0.00039 0.63284 62 A35 -0.02517 0.03503 0.00008 0.99591 63 A36 0.00534 0.01223 -0.00072 1.05603 64 A37 0.01427 -0.01707 0.000001000.00000 65 A38 0.05999 -0.02993 0.000001000.00000 66 A39 0.00135 -0.07920 0.000001000.00000 67 A40 -0.01361 0.01634 0.000001000.00000 68 A41 -0.02702 0.03681 0.000001000.00000 69 A42 0.00579 0.01214 0.000001000.00000 70 A43 0.02957 -0.00656 0.000001000.00000 71 A44 0.08528 0.00780 0.000001000.00000 72 A45 -0.11484 -0.00124 0.000001000.00000 73 A46 0.02944 -0.00641 0.000001000.00000 74 A47 0.08488 0.00797 0.000001000.00000 75 A48 -0.11517 -0.00165 0.000001000.00000 76 A49 -0.02932 -0.01998 0.000001000.00000 77 A50 -0.01601 0.06102 0.000001000.00000 78 A51 -0.03741 0.06343 0.000001000.00000 79 A52 0.00735 0.05610 0.000001000.00000 80 A53 0.02732 0.05398 0.000001000.00000 81 D1 -0.02877 0.00095 0.000001000.00000 82 D2 -0.01115 -0.02838 0.000001000.00000 83 D3 -0.00428 -0.02673 0.000001000.00000 84 D4 -0.05090 0.02790 0.000001000.00000 85 D5 -0.03327 -0.00143 0.000001000.00000 86 D6 -0.02640 0.00022 0.000001000.00000 87 D7 -0.05657 0.02736 0.000001000.00000 88 D8 -0.03894 -0.00197 0.000001000.00000 89 D9 -0.03207 -0.00032 0.000001000.00000 90 D10 0.02015 0.10618 0.000001000.00000 91 D11 -0.01042 0.04101 0.000001000.00000 92 D12 0.00454 -0.02387 0.000001000.00000 93 D13 0.03443 0.08776 0.000001000.00000 94 D14 0.00385 0.02260 0.000001000.00000 95 D15 0.01881 -0.04229 0.000001000.00000 96 D16 0.05150 0.08493 0.000001000.00000 97 D17 0.02092 0.01977 0.000001000.00000 98 D18 0.03588 -0.04512 0.000001000.00000 99 D19 -0.05666 0.02950 0.000001000.00000 100 D20 -0.06583 0.05896 0.000001000.00000 101 D21 -0.05181 0.03760 0.000001000.00000 102 D22 0.02031 -0.10958 0.000001000.00000 103 D23 0.04631 -0.04596 0.000001000.00000 104 D24 0.03348 0.02457 0.000001000.00000 105 D25 0.00979 -0.08854 0.000001000.00000 106 D26 0.03579 -0.02493 0.000001000.00000 107 D27 0.02296 0.04560 0.000001000.00000 108 D28 -0.00813 -0.08781 0.000001000.00000 109 D29 0.01786 -0.02420 0.000001000.00000 110 D30 0.00503 0.04633 0.000001000.00000 111 D31 0.01049 -0.02615 0.000001000.00000 112 D32 0.01955 -0.05831 0.000001000.00000 113 D33 0.00613 -0.03619 0.000001000.00000 114 D34 0.00612 0.11482 0.000001000.00000 115 D35 -0.10758 0.11384 0.000001000.00000 116 D36 0.01235 0.03071 0.000001000.00000 117 D37 -0.10135 0.02973 0.000001000.00000 118 D38 -0.00191 -0.01905 0.000001000.00000 119 D39 -0.11561 -0.02003 0.000001000.00000 120 D40 -0.01104 0.01203 0.000001000.00000 121 D41 0.00334 0.01218 0.000001000.00000 122 D42 0.01429 0.00690 0.000001000.00000 123 D43 -0.00401 0.00480 0.000001000.00000 124 D44 0.01037 0.00495 0.000001000.00000 125 D45 0.02132 -0.00033 0.000001000.00000 126 D46 -0.01371 -0.00617 0.000001000.00000 127 D47 0.00067 -0.00602 0.000001000.00000 128 D48 0.01163 -0.01130 0.000001000.00000 129 D49 -0.00871 -0.00146 0.000001000.00000 130 D50 -0.11640 -0.00959 0.000001000.00000 131 D51 0.10394 0.00393 0.000001000.00000 132 D52 -0.00375 -0.00419 0.000001000.00000 133 D53 -0.00765 -0.11186 0.000001000.00000 134 D54 -0.00895 -0.02685 0.000001000.00000 135 D55 0.00290 0.01786 0.000001000.00000 136 D56 0.10119 -0.10810 0.000001000.00000 137 D57 0.09989 -0.02309 0.000001000.00000 138 D58 0.11174 0.02163 0.000001000.00000 139 D59 0.04075 -0.00594 0.000001000.00000 140 D60 0.02305 -0.00935 0.000001000.00000 141 D61 0.01335 -0.00286 0.000001000.00000 142 D62 0.03843 0.00181 0.000001000.00000 143 D63 0.02074 -0.00159 0.000001000.00000 144 D64 0.01103 0.00490 0.000001000.00000 145 D65 0.04624 0.01237 0.000001000.00000 146 D66 0.02854 0.00897 0.000001000.00000 147 D67 0.01884 0.01546 0.000001000.00000 148 D68 -0.02035 -0.00196 0.000001000.00000 149 D69 -0.08822 0.03198 0.000001000.00000 150 D70 -0.01992 -0.10316 0.000001000.00000 151 D71 0.05996 -0.02987 0.000001000.00000 152 D72 -0.00791 0.00406 0.000001000.00000 153 D73 0.06039 -0.13108 0.000001000.00000 154 D74 -0.00771 0.10366 0.000001000.00000 155 D75 -0.07558 0.13759 0.000001000.00000 156 D76 -0.00727 0.00245 0.000001000.00000 157 D77 0.15641 -0.00762 0.000001000.00000 158 D78 0.11210 -0.01273 0.000001000.00000 159 D79 0.12010 0.01180 0.000001000.00000 160 D80 0.07579 0.00669 0.000001000.00000 161 D81 0.19314 -0.12032 0.000001000.00000 162 D82 0.14884 -0.12544 0.000001000.00000 163 D83 -0.05317 0.01381 0.000001000.00000 164 D84 -0.05153 -0.05884 0.000001000.00000 165 D85 -0.13398 0.09332 0.000001000.00000 166 D86 -0.14191 0.00689 0.000001000.00000 167 D87 -0.13032 -0.00287 0.000001000.00000 168 D88 -0.10649 -0.01864 0.000001000.00000 169 D89 -0.09490 -0.02840 0.000001000.00000 170 D90 -0.18108 0.11588 0.000001000.00000 171 D91 -0.16949 0.10613 0.000001000.00000 172 D92 0.01504 -0.01487 0.000001000.00000 173 D93 0.00294 0.05827 0.000001000.00000 174 D94 0.08621 -0.09577 0.000001000.00000 175 D95 0.18191 0.02628 0.000001000.00000 176 D96 0.17265 0.03400 0.000001000.00000 177 D97 -0.18700 -0.02354 0.000001000.00000 178 D98 -0.15493 -0.01968 0.000001000.00000 179 D99 0.04495 0.05884 0.000001000.00000 180 D100 0.02562 -0.05362 0.000001000.00000 RFO step: Lambda0=2.492412890D-06 Lambda=-1.71545088D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01417853 RMS(Int)= 0.00016748 Iteration 2 RMS(Cart)= 0.00017891 RMS(Int)= 0.00005872 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88474 -0.00282 0.00000 -0.01071 -0.01073 2.87402 R2 2.81316 0.00152 0.00000 0.00560 0.00560 2.81876 R3 2.12805 -0.00011 0.00000 -0.00033 -0.00033 2.12772 R4 2.12205 -0.00024 0.00000 -0.00112 -0.00112 2.12092 R5 2.81247 0.00190 0.00000 0.00633 0.00628 2.81876 R6 2.12841 -0.00011 0.00000 -0.00060 -0.00060 2.12781 R7 2.12153 -0.00026 0.00000 -0.00043 -0.00038 2.12115 R8 2.63246 0.00022 0.00000 -0.00027 -0.00026 2.63220 R9 4.08453 -0.00001 0.00000 0.00173 0.00167 4.08620 R10 2.08284 0.00017 0.00000 0.00053 0.00053 2.08337 R11 2.64342 -0.00182 0.00000 -0.00458 -0.00453 2.63890 R12 2.07994 -0.00009 0.00000 -0.00024 -0.00024 2.07970 R13 2.62877 0.00220 0.00000 0.00572 0.00577 2.63454 R14 2.07980 0.00008 0.00000 0.00007 0.00007 2.07986 R15 4.08328 -0.00004 0.00000 0.00330 0.00328 4.08656 R16 2.08255 0.00040 0.00000 0.00104 0.00104 2.08359 R17 2.66295 -0.00093 0.00000 -0.00205 -0.00210 2.66085 R18 2.81367 0.00025 0.00000 0.00088 0.00087 2.81454 R19 2.06515 0.00024 0.00000 0.00056 0.00053 2.06568 R20 2.81321 0.00027 0.00000 0.00137 0.00137 2.81459 R21 2.06486 0.00024 0.00000 0.00078 0.00078 2.06564 R22 2.66298 -0.00019 0.00000 -0.00046 -0.00045 2.66253 R23 2.30687 -0.00044 0.00000 -0.00054 -0.00054 2.30633 R24 2.66278 -0.00012 0.00000 -0.00020 -0.00019 2.66259 R25 2.30673 -0.00034 0.00000 -0.00035 -0.00035 2.30638 R26 4.18479 0.00045 0.00000 0.01967 0.01962 4.20441 R27 4.21522 0.00023 0.00000 -0.01071 -0.01061 4.20461 A1 1.98254 -0.00006 0.00000 -0.00073 -0.00085 1.98168 A2 1.90588 -0.00034 0.00000 -0.00299 -0.00295 1.90294 A3 1.92094 0.00001 0.00000 -0.00268 -0.00262 1.91833 A4 1.87512 0.00032 0.00000 0.00195 0.00199 1.87711 A5 1.91778 0.00001 0.00000 0.00335 0.00336 1.92115 A6 1.85677 0.00008 0.00000 0.00128 0.00124 1.85801 A7 1.98114 0.00012 0.00000 0.00132 0.00123 1.98238 A8 1.90514 -0.00030 0.00000 -0.00224 -0.00227 1.90287 A9 1.92291 -0.00020 0.00000 -0.00517 -0.00506 1.91785 A10 1.87337 0.00022 0.00000 0.00339 0.00346 1.87683 A11 1.91915 0.00010 0.00000 0.00283 0.00273 1.92188 A12 1.85731 0.00007 0.00000 -0.00001 0.00000 1.85731 A13 2.09050 0.00029 0.00000 0.00417 0.00416 2.09466 A14 1.65516 -0.00028 0.00000 -0.00202 -0.00215 1.65302 A15 2.02979 0.00001 0.00000 -0.00104 -0.00103 2.02876 A16 1.69054 0.00024 0.00000 -0.00157 -0.00152 1.68902 A17 2.09500 -0.00028 0.00000 -0.00206 -0.00205 2.09295 A18 1.71098 -0.00001 0.00000 0.00095 0.00098 1.71196 A19 2.06340 0.00001 0.00000 -0.00042 -0.00047 2.06293 A20 2.10710 0.00010 0.00000 0.00056 0.00059 2.10770 A21 2.10015 -0.00010 0.00000 0.00014 0.00016 2.10031 A22 2.06397 -0.00028 0.00000 -0.00096 -0.00099 2.06297 A23 2.10047 -0.00013 0.00000 -0.00052 -0.00052 2.09995 A24 2.10558 0.00042 0.00000 0.00272 0.00272 2.10830 A25 2.09513 0.00005 0.00000 -0.00126 -0.00126 2.09387 A26 1.65180 -0.00009 0.00000 0.00124 0.00110 1.65290 A27 2.02817 -0.00006 0.00000 0.00057 0.00058 2.02875 A28 1.68831 0.00001 0.00000 0.00129 0.00135 1.68966 A29 2.09297 0.00006 0.00000 0.00085 0.00085 2.09382 A30 1.71417 -0.00005 0.00000 -0.00301 -0.00297 1.71120 A31 1.87613 -0.00011 0.00000 0.00125 0.00113 1.87725 A32 1.75579 0.00003 0.00000 -0.00783 -0.00773 1.74806 A33 1.54247 0.00009 0.00000 0.00446 0.00447 1.54694 A34 1.86751 -0.00004 0.00000 -0.00011 -0.00011 1.86740 A35 2.20104 -0.00010 0.00000 -0.00018 -0.00019 2.20085 A36 2.10225 0.00014 0.00000 0.00091 0.00093 2.10318 A37 1.87979 0.00002 0.00000 -0.00221 -0.00225 1.87754 A38 1.74551 -0.00031 0.00000 0.00291 0.00297 1.74848 A39 1.54920 0.00014 0.00000 -0.00578 -0.00582 1.54338 A40 1.86770 0.00007 0.00000 -0.00013 -0.00014 1.86755 A41 2.19937 -0.00026 0.00000 0.00178 0.00174 2.20111 A42 2.10304 0.00026 0.00000 0.00130 0.00135 2.10439 A43 1.90227 0.00010 0.00000 0.00060 0.00057 1.90284 A44 2.35223 0.00004 0.00000 0.00008 0.00004 2.35227 A45 2.02869 -0.00013 0.00000 -0.00067 -0.00071 2.02798 A46 1.90226 0.00015 0.00000 0.00072 0.00066 1.90292 A47 2.35213 -0.00001 0.00000 0.00010 0.00006 2.35219 A48 2.02853 -0.00013 0.00000 -0.00044 -0.00048 2.02805 A49 1.88498 -0.00028 0.00000 -0.00105 -0.00104 1.88394 A50 1.75580 0.00009 0.00000 -0.00969 -0.00981 1.74600 A51 1.73731 0.00009 0.00000 0.00878 0.00853 1.74584 A52 1.82011 0.00003 0.00000 0.00927 0.00908 1.82919 A53 1.83663 0.00004 0.00000 -0.00881 -0.00913 1.82750 D1 -0.02393 0.00006 0.00000 0.02724 0.02723 0.00330 D2 2.06486 0.00020 0.00000 0.03082 0.03082 2.09569 D3 -2.18482 -0.00001 0.00000 0.02654 0.02663 -2.15818 D4 -2.11636 -0.00006 0.00000 0.02734 0.02732 -2.08904 D5 -0.02757 0.00008 0.00000 0.03092 0.03092 0.00335 D6 2.00594 -0.00013 0.00000 0.02664 0.02673 2.03267 D7 2.13467 0.00003 0.00000 0.02906 0.02901 2.16368 D8 -2.05973 0.00017 0.00000 0.03264 0.03261 -2.02712 D9 -0.02622 -0.00004 0.00000 0.02835 0.02842 0.00220 D10 -0.54470 0.00018 0.00000 -0.01793 -0.01793 -0.56262 D11 1.20996 0.00014 0.00000 -0.01592 -0.01592 1.19404 D12 2.98184 0.00002 0.00000 -0.01858 -0.01860 2.96324 D13 1.56510 -0.00007 0.00000 -0.02079 -0.02078 1.54432 D14 -2.96342 -0.00011 0.00000 -0.01878 -0.01878 -2.98220 D15 -1.19154 -0.00022 0.00000 -0.02143 -0.02146 -1.21300 D16 -2.70501 0.00021 0.00000 -0.01647 -0.01645 -2.72147 D17 -0.95035 0.00017 0.00000 -0.01445 -0.01445 -0.96481 D18 0.82152 0.00006 0.00000 -0.01711 -0.01713 0.80439 D19 -1.62126 -0.00016 0.00000 0.01825 0.01834 -1.60292 D20 0.57456 -0.00023 0.00000 0.01781 0.01778 0.59234 D21 2.59924 0.00019 0.00000 0.02249 0.02251 2.62175 D22 0.57874 0.00004 0.00000 -0.02002 -0.02008 0.55865 D23 -1.17967 -0.00013 0.00000 -0.01778 -0.01782 -1.19749 D24 -2.94999 0.00003 0.00000 -0.01761 -0.01763 -2.96761 D25 -1.52805 0.00020 0.00000 -0.02036 -0.02040 -1.54845 D26 2.99673 0.00002 0.00000 -0.01813 -0.01814 2.97859 D27 1.22641 0.00018 0.00000 -0.01796 -0.01794 1.20847 D28 2.74167 -0.00005 0.00000 -0.02367 -0.02373 2.71794 D29 0.98326 -0.00023 0.00000 -0.02144 -0.02147 0.96179 D30 -0.78706 -0.00007 0.00000 -0.02127 -0.02127 -0.80833 D31 1.58336 0.00034 0.00000 0.02699 0.02698 1.61034 D32 -0.61306 0.00025 0.00000 0.02696 0.02706 -0.58600 D33 -2.63667 -0.00009 0.00000 0.02156 0.02161 -2.61506 D34 -0.58807 0.00009 0.00000 0.00146 0.00149 -0.58658 D35 2.72239 0.00006 0.00000 -0.00043 -0.00038 2.72201 D36 1.15014 -0.00003 0.00000 -0.00094 -0.00104 1.14910 D37 -1.82259 -0.00006 0.00000 -0.00283 -0.00291 -1.82550 D38 2.95519 0.00004 0.00000 -0.00133 -0.00135 2.95384 D39 -0.01754 0.00001 0.00000 -0.00322 -0.00323 -0.02076 D40 1.12029 0.00001 0.00000 -0.01622 -0.01622 1.10407 D41 3.06815 -0.00004 0.00000 -0.01586 -0.01586 3.05229 D42 -1.10717 0.00023 0.00000 -0.01541 -0.01538 -1.12254 D43 -0.98821 -0.00028 0.00000 -0.01983 -0.01980 -1.00802 D44 0.95965 -0.00032 0.00000 -0.01947 -0.01945 0.94020 D45 3.06752 -0.00006 0.00000 -0.01902 -0.01896 3.04856 D46 -3.11302 -0.00005 0.00000 -0.01753 -0.01754 -3.13056 D47 -1.16516 -0.00009 0.00000 -0.01717 -0.01718 -1.18234 D48 0.94271 0.00018 0.00000 -0.01672 -0.01670 0.92601 D49 -0.00746 0.00007 0.00000 0.00936 0.00934 0.00188 D50 -2.97654 -0.00009 0.00000 0.00108 0.00108 -2.97547 D51 2.96596 0.00012 0.00000 0.01128 0.01125 2.97721 D52 -0.00312 -0.00004 0.00000 0.00300 0.00299 -0.00013 D53 0.58681 -0.00017 0.00000 -0.00133 -0.00139 0.58542 D54 -1.14710 -0.00008 0.00000 -0.00330 -0.00323 -1.15033 D55 -2.95402 -0.00004 0.00000 -0.00075 -0.00077 -2.95479 D56 -2.72783 -0.00007 0.00000 0.00664 0.00658 -2.72124 D57 1.82145 0.00002 0.00000 0.00468 0.00474 1.82619 D58 0.01453 0.00006 0.00000 0.00722 0.00720 0.02174 D59 -1.09442 -0.00010 0.00000 -0.01675 -0.01676 -1.11118 D60 -3.04516 -0.00004 0.00000 -0.01379 -0.01381 -3.05897 D61 1.13148 -0.00020 0.00000 -0.01501 -0.01504 1.11644 D62 1.01780 -0.00006 0.00000 -0.01759 -0.01762 1.00018 D63 -0.93294 0.00000 0.00000 -0.01464 -0.01467 -0.94761 D64 -3.03949 -0.00016 0.00000 -0.01585 -0.01589 -3.05538 D65 3.14070 -0.00001 0.00000 -0.01709 -0.01709 3.12361 D66 1.18996 0.00005 0.00000 -0.01413 -0.01414 1.17582 D67 -0.91659 -0.00011 0.00000 -0.01535 -0.01536 -0.93195 D68 -0.01677 -0.00007 0.00000 0.02098 0.02094 0.00417 D69 -1.88021 0.00024 0.00000 0.01867 0.01858 -1.86162 D70 1.75950 0.00001 0.00000 0.01239 0.01224 1.77174 D71 1.85666 -0.00009 0.00000 0.01261 0.01263 1.86930 D72 -0.00677 0.00022 0.00000 0.01030 0.01028 0.00351 D73 -2.65025 -0.00002 0.00000 0.00402 0.00393 -2.64632 D74 -1.78195 -0.00005 0.00000 0.01415 0.01420 -1.76775 D75 2.63779 0.00026 0.00000 0.01184 0.01185 2.64964 D76 -0.00569 0.00003 0.00000 0.00556 0.00550 -0.00019 D77 1.95817 -0.00032 0.00000 -0.01437 -0.01443 1.94374 D78 -1.21020 0.00017 0.00000 0.00444 0.00439 -1.20581 D79 0.00080 -0.00020 0.00000 -0.01253 -0.01250 -0.01170 D80 3.11561 0.00029 0.00000 0.00629 0.00632 3.12193 D81 -2.67756 -0.00017 0.00000 -0.01361 -0.01361 -2.69117 D82 0.43726 0.00033 0.00000 0.00521 0.00521 0.44247 D83 -0.69052 -0.00018 0.00000 0.01512 0.01519 -0.67533 D84 1.23953 -0.00028 0.00000 0.02009 0.02000 1.25953 D85 -2.45941 -0.00028 0.00000 0.02150 0.02145 -2.43796 D86 -1.94663 -0.00008 0.00000 -0.00359 -0.00356 -1.95020 D87 1.19415 0.00022 0.00000 0.01370 0.01371 1.20786 D88 0.01064 -0.00016 0.00000 -0.00487 -0.00487 0.00577 D89 -3.13176 0.00014 0.00000 0.01241 0.01240 -3.11935 D90 2.68716 -0.00011 0.00000 0.00118 0.00122 2.68838 D91 -0.45524 0.00018 0.00000 0.01847 0.01849 -0.43675 D92 0.65985 0.00032 0.00000 0.02220 0.02206 0.68191 D93 -1.27958 0.00025 0.00000 0.02898 0.02894 -1.25064 D94 2.42086 0.00007 0.00000 0.02227 0.02217 2.44302 D95 -0.01012 0.00003 0.00000 -0.00300 -0.00299 -0.01311 D96 3.13211 -0.00020 0.00000 -0.01668 -0.01666 3.11545 D97 0.00589 0.00010 0.00000 0.00944 0.00941 0.01531 D98 -3.11451 -0.00029 0.00000 -0.00546 -0.00548 -3.11999 D99 0.37646 0.00002 0.00000 -0.02967 -0.02962 0.34684 D100 -0.31663 -0.00010 0.00000 -0.04229 -0.04231 -0.35894 Item Value Threshold Converged? Maximum Force 0.002823 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.059201 0.001800 NO RMS Displacement 0.014182 0.001200 NO Predicted change in Energy=-8.742851D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378708 -0.761467 -0.574305 2 6 0 2.377753 0.759392 -0.578161 3 6 0 1.305364 1.357606 0.268631 4 6 0 0.880865 0.701678 1.421773 5 6 0 0.878832 -0.694763 1.423725 6 6 0 1.303943 -1.355785 0.272226 7 6 0 -0.311704 -0.703950 -1.008894 8 6 0 -0.313583 0.704109 -1.007141 9 6 0 -1.482435 1.137070 -0.191857 10 6 0 -1.482279 -1.141834 -0.198770 11 8 0 -2.156245 -0.003873 0.287071 12 8 0 -1.958238 -2.222545 0.109622 13 8 0 -1.961401 2.215711 0.119020 14 1 0 3.366173 -1.126970 -0.175478 15 1 0 2.298255 -1.146429 -1.625490 16 1 0 3.366149 1.128089 -0.184474 17 1 0 2.294486 1.138450 -1.631399 18 1 0 1.153692 2.444863 0.167069 19 1 0 0.410956 1.259403 2.245965 20 1 0 0.407278 -1.248520 2.249767 21 1 0 1.150487 -2.443123 0.172964 22 1 0 0.089054 -1.346486 -1.797205 23 1 0 0.085518 1.349889 -1.793607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520864 0.000000 3 C 2.520531 1.491622 0.000000 4 C 2.892863 2.498748 1.392902 0.000000 5 C 2.499240 2.892902 2.393405 1.396444 0.000000 6 C 1.491626 2.519960 2.713393 2.394495 1.394137 7 C 2.725893 3.091939 2.914960 3.050599 2.708338 8 C 3.095753 2.725871 2.162324 2.706721 3.047590 9 C 4.319622 3.897811 2.834168 2.894574 3.397249 10 C 3.897810 4.319542 3.773144 3.407219 2.899518 11 O 4.677789 4.678497 3.719771 3.318039 3.313759 12 O 4.627267 5.307148 4.847047 4.281743 3.479935 13 O 5.308562 4.629815 3.380900 3.473894 4.270836 14 H 1.125941 2.167369 3.258417 3.474466 2.988497 15 H 1.122345 2.176092 3.292981 3.835402 3.393594 16 H 2.167356 1.125990 2.122455 2.989732 3.477908 17 H 2.175827 1.122465 2.153255 3.392780 3.833866 18 H 3.511531 2.212353 1.102474 2.165044 3.392932 19 H 3.988721 3.477642 2.172432 1.100530 2.171118 20 H 3.478382 3.988943 3.394606 2.170974 1.100616 21 H 2.212443 3.510908 3.805086 3.394406 2.166786 22 H 2.660873 3.340499 3.613752 3.896635 3.379776 23 H 3.347124 2.660891 2.396020 3.375119 3.893735 6 7 8 9 10 6 C 0.000000 7 C 2.162515 0.000000 8 C 2.914847 1.408061 0.000000 9 C 3.767440 2.329703 1.489415 0.000000 10 C 2.833839 1.489392 2.329553 2.278915 0.000000 11 O 3.714941 2.360500 2.360429 1.408951 1.408981 12 O 3.379281 2.503654 3.537987 3.406507 1.220483 13 O 4.841645 3.538093 2.503694 1.220458 3.406414 14 H 2.122637 3.794774 4.193461 5.351182 4.848530 15 H 2.152629 2.718064 3.260146 4.643630 4.040791 16 H 3.260506 4.190781 3.794334 4.848598 5.353504 17 H 3.290314 3.251796 2.716684 4.041957 4.638542 18 H 3.805070 3.666783 2.561619 2.964510 4.466159 19 H 3.395922 3.869251 3.378758 3.089154 3.914972 20 H 2.173979 3.381178 3.865210 3.901741 3.094696 21 H 1.102591 2.561155 3.666227 4.459054 2.960236 22 H 2.399706 1.093112 2.234112 3.348846 2.250770 23 H 3.615646 2.234236 1.093088 2.251526 3.348160 11 12 13 14 15 11 O 0.000000 12 O 2.234547 0.000000 13 O 2.234447 4.438267 0.000000 14 H 5.654414 5.443429 6.296292 0.000000 15 H 4.980552 4.720845 5.700174 1.800934 0.000000 16 H 5.656901 6.297805 5.445900 2.255077 2.896612 17 H 4.979400 5.693250 4.726207 2.898335 2.284890 18 H 4.119028 5.610001 3.123880 4.215495 4.173808 19 H 3.467513 4.722394 3.326635 4.504606 4.933366 20 H 3.460198 3.335358 4.706551 3.827747 4.313217 21 H 4.110649 3.117184 5.602811 2.600565 2.496643 22 H 3.344874 2.931702 4.534923 3.663018 2.224878 23 H 3.344755 4.534479 2.932178 4.417677 3.340071 16 17 18 19 20 16 H 0.000000 17 H 1.800600 0.000000 18 H 2.598546 2.498522 0.000000 19 H 3.828505 4.312339 2.505750 0.000000 20 H 4.508738 4.931798 4.305328 2.507929 0.000000 21 H 4.217876 4.170386 4.887991 4.307313 2.508495 22 H 4.411777 3.326609 4.400699 4.820945 4.060647 23 H 3.660744 2.224985 2.486808 4.053670 4.817067 21 22 23 21 H 0.000000 22 H 2.492152 0.000000 23 H 4.403237 2.696379 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400318 0.766242 -0.515933 2 6 0 -2.402127 -0.754602 -0.523522 3 6 0 -1.308491 -1.356721 0.292780 4 6 0 -0.852115 -0.704375 1.435734 5 6 0 -0.847589 0.692051 1.441036 6 6 0 -1.302230 1.356646 0.302953 7 6 0 0.277385 0.705279 -1.022570 8 6 0 0.276849 -0.702780 -1.024302 9 6 0 1.466357 -1.139732 -0.241677 10 6 0 1.470000 1.139179 -0.243026 11 8 0 2.154745 -0.001118 0.221811 12 8 0 1.955936 2.218319 0.055141 13 8 0 1.951591 -2.219946 0.053627 14 1 0 -3.376108 1.132414 -0.089908 15 1 0 -2.347375 1.153680 -1.567954 16 1 0 -3.380267 -1.122613 -0.104401 17 1 0 -2.347759 -1.131181 -1.579534 18 1 0 -1.161494 -2.443976 0.184540 19 1 0 -0.361276 -1.264937 2.245681 20 1 0 -0.353114 1.242960 2.255499 21 1 0 -1.149587 2.443968 0.202268 22 1 0 -0.143218 1.350445 -1.798294 23 1 0 -0.144300 -1.345932 -1.801368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578032 0.8566281 0.6504301 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 468.5347620006 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003606 -0.000453 0.000021 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) = -0.514880056450E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000696935 -0.001357708 0.000659446 2 6 -0.000456164 0.001428332 0.000471564 3 6 0.000443950 0.000209346 -0.000711419 4 6 0.000185975 0.000398461 -0.000034998 5 6 0.000767024 -0.001253206 -0.000847403 6 6 -0.000146131 0.000396077 0.000301031 7 6 -0.000192666 -0.000585809 -0.000099513 8 6 0.000208267 0.000626931 0.000223337 9 6 -0.000172349 -0.000106272 -0.000512802 10 6 0.000392548 0.000049810 0.000406670 11 8 0.000067625 -0.000016754 -0.000231489 12 8 -0.000043768 -0.000178458 -0.000033261 13 8 0.000125253 0.000244828 0.000238435 14 1 -0.000026848 -0.000287742 0.000120707 15 1 0.000011251 -0.000219872 -0.000036868 16 1 -0.000029754 0.000263197 0.000137311 17 1 -0.000069251 0.000243862 0.000043348 18 1 0.000080177 -0.000070508 -0.000061771 19 1 -0.000106722 0.000087247 -0.000015691 20 1 -0.000066022 -0.000114376 -0.000173525 21 1 0.000056024 0.000218072 0.000058175 22 1 -0.000094056 -0.000003189 0.000081374 23 1 -0.000237427 0.000027733 0.000017341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001428332 RMS 0.000409352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001637423 RMS 0.000219332 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 4 6 7 8 9 11 12 13 14 15 19 20 21 22 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 --- -0.07062 -0.00138 0.00645 0.00803 0.01165 Eigenvalues --- 0.01372 0.01634 0.01717 0.01989 0.02048 Eigenvalues --- 0.02452 0.02976 0.03249 0.03431 0.03451 Eigenvalues --- 0.03530 0.03740 0.04442 0.04566 0.04792 Eigenvalues --- 0.05516 0.05793 0.06095 0.06951 0.07064 Eigenvalues --- 0.07319 0.07504 0.08009 0.08878 0.09193 Eigenvalues --- 0.09231 0.10822 0.11302 0.14078 0.15678 Eigenvalues --- 0.15824 0.17306 0.21449 0.22252 0.24024 Eigenvalues --- 0.24372 0.24998 0.28399 0.30409 0.30681 Eigenvalues --- 0.31031 0.32556 0.32743 0.32785 0.32882 Eigenvalues --- 0.33353 0.33375 0.33871 0.34727 0.34799 Eigenvalues --- 0.35660 0.38807 0.42433 0.44744 0.57921 Eigenvalues --- 0.63580 0.99591 1.056761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D75 R13 R17 1 0.53960 0.53758 0.13811 -0.13581 -0.13283 D73 D82 R8 D81 D90 1 -0.13273 -0.13016 -0.12546 -0.12269 0.11891 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.08630 0.01289 0.00014 -0.07062 2 R2 -0.04986 -0.03380 -0.00006 -0.00138 3 R3 0.06541 0.00667 0.00002 0.00645 4 R4 0.06298 0.00657 0.00015 0.00803 5 R5 -0.05002 -0.03522 0.00000 0.01165 6 R6 0.06553 0.00597 -0.00014 0.01372 7 R7 0.06318 0.00624 0.00005 0.01634 8 R8 0.01606 -0.12546 0.00002 0.01717 9 R9 -0.32568 0.53758 -0.00007 0.01989 10 R10 0.03743 -0.00309 0.00004 0.02048 11 R11 -0.02480 0.11849 -0.00005 0.02452 12 R12 0.03209 0.00289 0.00005 0.02976 13 R13 0.01902 -0.13581 -0.00002 0.03249 14 R14 0.03228 0.00227 0.00010 0.03431 15 R15 -0.32602 0.53960 0.00000 0.03451 16 R16 0.03770 -0.00421 -0.00015 0.03530 17 R17 0.04877 -0.13283 -0.00034 0.03740 18 R18 0.02549 -0.00341 0.00005 0.04442 19 R19 0.03050 -0.00699 -0.00008 0.04566 20 R20 0.02539 -0.00225 -0.00003 0.04792 21 R21 0.03047 -0.00496 0.00015 0.05516 22 R22 0.02203 -0.01034 -0.00013 0.05793 23 R23 0.04427 -0.00694 -0.00005 0.06095 24 R24 0.02206 -0.01010 0.00000 0.06951 25 R25 0.04433 -0.00735 -0.00025 0.07064 26 R26 -0.26932 0.03435 0.00003 0.07319 27 R27 -0.26632 0.03134 -0.00013 0.07504 28 A1 0.01343 0.01784 0.00021 0.08009 29 A2 -0.00547 -0.00791 0.00003 0.08878 30 A3 -0.02659 0.00129 -0.00001 0.09193 31 A4 0.01406 -0.02617 -0.00001 0.09231 32 A5 -0.01190 0.00918 -0.00031 0.10822 33 A6 0.01799 0.00416 -0.00004 0.11302 34 A7 0.01444 0.01788 -0.00014 0.14078 35 A8 -0.00559 -0.00970 0.00006 0.15678 36 A9 -0.02715 0.00121 -0.00018 0.15824 37 A10 0.01344 -0.02695 -0.00018 0.17306 38 A11 -0.01102 0.01021 -0.00025 0.21449 39 A12 0.01728 0.00579 -0.00011 0.22252 40 A13 -0.00012 0.02208 0.00000 0.24024 41 A14 0.02111 -0.06232 0.00025 0.24372 42 A15 -0.00950 0.00005 -0.00001 0.24998 43 A16 -0.03749 -0.02787 0.00137 0.28399 44 A17 0.01550 0.02515 0.00002 0.30409 45 A18 0.00209 -0.03281 0.00047 0.30681 46 A19 -0.00999 0.01789 -0.00003 0.31031 47 A20 0.01122 0.01330 0.00012 0.32556 48 A21 0.01622 -0.03056 0.00001 0.32743 49 A22 -0.00983 0.01770 0.00021 0.32785 50 A23 0.01566 -0.02873 0.00006 0.32882 51 A24 0.01172 0.01192 -0.00004 0.33353 52 A25 -0.00084 0.02335 0.00004 0.33375 53 A26 0.02074 -0.06183 0.00087 0.33871 54 A27 -0.00952 -0.00070 0.00047 0.34727 55 A28 -0.03669 -0.02756 0.00017 0.34799 56 A29 0.01638 0.02273 0.00081 0.35660 57 A30 0.00123 -0.02870 0.00093 0.38807 58 A31 0.01181 -0.01252 0.00170 0.42433 59 A32 0.06489 -0.02403 -0.00004 0.44744 60 A33 -0.00330 -0.08803 0.00037 0.57921 61 A34 -0.01443 0.01675 0.00029 0.63580 62 A35 -0.02543 0.03548 -0.00005 0.99591 63 A36 0.00672 0.01252 0.00039 1.05676 64 A37 0.01223 -0.01692 0.000001000.00000 65 A38 0.06480 -0.02499 0.000001000.00000 66 A39 -0.00752 -0.08374 0.000001000.00000 67 A40 -0.01427 0.01628 0.000001000.00000 68 A41 -0.02501 0.03670 0.000001000.00000 69 A42 0.00852 0.01163 0.000001000.00000 70 A43 0.03145 -0.00714 0.000001000.00000 71 A44 0.08846 0.00837 0.000001000.00000 72 A45 -0.12030 -0.00108 0.000001000.00000 73 A46 0.03171 -0.00698 0.000001000.00000 74 A47 0.08832 0.00856 0.000001000.00000 75 A48 -0.12017 -0.00163 0.000001000.00000 76 A49 -0.03144 -0.01855 0.000001000.00000 77 A50 -0.02680 0.05896 0.000001000.00000 78 A51 -0.02838 0.06361 0.000001000.00000 79 A52 0.01983 0.06292 0.000001000.00000 80 A53 0.01866 0.05648 0.000001000.00000 81 D1 0.00255 0.00386 0.000001000.00000 82 D2 0.02506 -0.02556 0.000001000.00000 83 D3 0.02735 -0.02348 0.000001000.00000 84 D4 -0.02015 0.03104 0.000001000.00000 85 D5 0.00235 0.00162 0.000001000.00000 86 D6 0.00465 0.00371 0.000001000.00000 87 D7 -0.02366 0.02985 0.000001000.00000 88 D8 -0.00116 0.00043 0.000001000.00000 89 D9 0.00113 0.00251 0.000001000.00000 90 D10 0.00197 0.10398 0.000001000.00000 91 D11 -0.02863 0.03899 0.000001000.00000 92 D12 -0.01821 -0.02567 0.000001000.00000 93 D13 0.01327 0.08703 0.000001000.00000 94 D14 -0.01733 0.02203 0.000001000.00000 95 D15 -0.00691 -0.04263 0.000001000.00000 96 D16 0.03620 0.08223 0.000001000.00000 97 D17 0.00560 0.01723 0.000001000.00000 98 D18 0.01602 -0.04742 0.000001000.00000 99 D19 -0.03658 0.03164 0.000001000.00000 100 D20 -0.04676 0.06190 0.000001000.00000 101 D21 -0.02628 0.03799 0.000001000.00000 102 D22 -0.00460 -0.11292 0.000001000.00000 103 D23 0.02658 -0.04694 0.000001000.00000 104 D24 0.01499 0.02250 0.000001000.00000 105 D25 -0.01596 -0.09318 0.000001000.00000 106 D26 0.01521 -0.02720 0.000001000.00000 107 D27 0.00362 0.04225 0.000001000.00000 108 D28 -0.03818 -0.09041 0.000001000.00000 109 D29 -0.00700 -0.02443 0.000001000.00000 110 D30 -0.01859 0.04502 0.000001000.00000 111 D31 0.04341 -0.02465 0.000001000.00000 112 D32 0.05212 -0.05566 0.000001000.00000 113 D33 0.03230 -0.03225 0.000001000.00000 114 D34 0.01026 0.11614 0.000001000.00000 115 D35 -0.10922 0.11482 0.000001000.00000 116 D36 0.01235 0.03083 0.000001000.00000 117 D37 -0.10713 0.02950 0.000001000.00000 118 D38 -0.00440 -0.01873 0.000001000.00000 119 D39 -0.12387 -0.02006 0.000001000.00000 120 D40 -0.02982 0.00947 0.000001000.00000 121 D41 -0.01487 0.01162 0.000001000.00000 122 D42 -0.00278 0.00545 0.000001000.00000 123 D43 -0.02739 0.00333 0.000001000.00000 124 D44 -0.01244 0.00548 0.000001000.00000 125 D45 -0.00035 -0.00069 0.000001000.00000 126 D46 -0.03491 -0.00857 0.000001000.00000 127 D47 -0.01997 -0.00642 0.000001000.00000 128 D48 -0.00787 -0.01259 0.000001000.00000 129 D49 0.00182 -0.00157 0.000001000.00000 130 D50 -0.11877 -0.00891 0.000001000.00000 131 D51 0.12029 0.00407 0.000001000.00000 132 D52 -0.00030 -0.00326 0.000001000.00000 133 D53 -0.01181 -0.11086 0.000001000.00000 134 D54 -0.01381 -0.02664 0.000001000.00000 135 D55 0.00326 0.01851 0.000001000.00000 136 D56 0.10976 -0.10747 0.000001000.00000 137 D57 0.10775 -0.02325 0.000001000.00000 138 D58 0.12482 0.02191 0.000001000.00000 139 D59 0.02279 -0.00841 0.000001000.00000 140 D60 0.00817 -0.01290 0.000001000.00000 141 D61 -0.00316 -0.00666 0.000001000.00000 142 D62 0.01970 -0.00086 0.000001000.00000 143 D63 0.00507 -0.00535 0.000001000.00000 144 D64 -0.00626 0.00088 0.000001000.00000 145 D65 0.02814 0.00954 0.000001000.00000 146 D66 0.01352 0.00505 0.000001000.00000 147 D67 0.00219 0.01128 0.000001000.00000 148 D68 0.00421 -0.00021 0.000001000.00000 149 D69 -0.06795 0.02812 0.000001000.00000 150 D70 -0.00759 -0.10751 0.000001000.00000 151 D71 0.07620 -0.02543 0.000001000.00000 152 D72 0.00404 0.00290 0.000001000.00000 153 D73 0.06440 -0.13273 0.000001000.00000 154 D74 0.01102 0.10978 0.000001000.00000 155 D75 -0.06113 0.13811 0.000001000.00000 156 D76 -0.00078 0.00247 0.000001000.00000 157 D77 0.14394 -0.00689 0.000001000.00000 158 D78 0.12119 -0.01436 0.000001000.00000 159 D79 0.10951 0.01115 0.000001000.00000 160 D80 0.08676 0.00368 0.000001000.00000 161 D81 0.18079 -0.12269 0.000001000.00000 162 D82 0.15805 -0.13016 0.000001000.00000 163 D83 -0.03700 0.01470 0.000001000.00000 164 D84 -0.03105 -0.06005 0.000001000.00000 165 D85 -0.11118 0.09398 0.000001000.00000 166 D86 -0.15142 0.00733 0.000001000.00000 167 D87 -0.11815 -0.00443 0.000001000.00000 168 D88 -0.11648 -0.01606 0.000001000.00000 169 D89 -0.08321 -0.02781 0.000001000.00000 170 D90 -0.18367 0.11891 0.000001000.00000 171 D91 -0.15040 0.10716 0.000001000.00000 172 D92 0.04355 -0.01300 0.000001000.00000 173 D93 0.04007 0.06376 0.000001000.00000 174 D94 0.11526 -0.09105 0.000001000.00000 175 D95 0.18527 0.02323 0.000001000.00000 176 D96 0.16087 0.03264 0.000001000.00000 177 D97 -0.18267 -0.02152 0.000001000.00000 178 D98 -0.16560 -0.01566 0.000001000.00000 179 D99 0.01354 0.05404 0.000001000.00000 180 D100 -0.02465 -0.06021 0.000001000.00000 RFO step: Lambda0=2.731987998D-07 Lambda=-1.37976597D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05615664 RMS(Int)= 0.00272983 Iteration 2 RMS(Cart)= 0.00293593 RMS(Int)= 0.00085968 Iteration 3 RMS(Cart)= 0.00000690 RMS(Int)= 0.00085965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87402 0.00164 0.00000 0.02428 0.02418 2.89819 R2 2.81876 -0.00078 0.00000 -0.01145 -0.01143 2.80733 R3 2.12772 0.00011 0.00000 0.00042 0.00042 2.12814 R4 2.12092 0.00013 0.00000 0.00017 0.00044 2.12136 R5 2.81876 -0.00096 0.00000 -0.01054 -0.01144 2.80731 R6 2.12781 0.00011 0.00000 -0.00076 -0.00076 2.12706 R7 2.12115 0.00010 0.00000 0.00358 0.00395 2.12510 R8 2.63220 0.00005 0.00000 0.00473 0.00516 2.63736 R9 4.08620 -0.00008 0.00000 -0.02229 -0.02234 4.06386 R10 2.08337 -0.00007 0.00000 -0.00045 -0.00045 2.08292 R11 2.63890 0.00085 0.00000 0.00470 0.00559 2.64449 R12 2.07970 0.00008 0.00000 0.00103 0.00103 2.08072 R13 2.63454 -0.00124 0.00000 -0.01012 -0.00969 2.62485 R14 2.07986 -0.00004 0.00000 -0.00096 -0.00096 2.07890 R15 4.08656 -0.00005 0.00000 -0.02171 -0.02245 4.06412 R16 2.08359 -0.00023 0.00000 -0.00307 -0.00307 2.08052 R17 2.66085 0.00072 0.00000 0.00938 0.00856 2.66941 R18 2.81454 -0.00017 0.00000 -0.00414 -0.00412 2.81042 R19 2.06568 -0.00011 0.00000 -0.00056 -0.00056 2.06512 R20 2.81459 -0.00019 0.00000 -0.00179 -0.00180 2.81279 R21 2.06564 -0.00008 0.00000 -0.00071 -0.00143 2.06420 R22 2.66253 0.00007 0.00000 -0.00007 -0.00010 2.66243 R23 2.30633 0.00023 0.00000 0.00080 0.00080 2.30713 R24 2.66259 0.00004 0.00000 0.00053 0.00052 2.66311 R25 2.30638 0.00017 0.00000 0.00077 0.00077 2.30714 R26 4.20441 -0.00008 0.00000 -0.01406 -0.01360 4.19081 R27 4.20461 0.00004 0.00000 -0.15874 -0.15827 4.04634 A1 1.98168 0.00005 0.00000 -0.00142 -0.00352 1.97817 A2 1.90294 0.00018 0.00000 0.00760 0.00758 1.91052 A3 1.91833 -0.00003 0.00000 0.00099 0.00233 1.92065 A4 1.87711 -0.00019 0.00000 -0.00928 -0.00804 1.86907 A5 1.92115 0.00001 0.00000 -0.00224 -0.00259 1.91855 A6 1.85801 -0.00003 0.00000 0.00469 0.00465 1.86266 A7 1.98238 -0.00009 0.00000 -0.00051 -0.00241 1.97997 A8 1.90287 0.00018 0.00000 0.01063 0.01087 1.91374 A9 1.91785 0.00009 0.00000 -0.00376 -0.00156 1.91629 A10 1.87683 -0.00012 0.00000 0.00374 0.00483 1.88166 A11 1.92188 -0.00006 0.00000 -0.00930 -0.01068 1.91120 A12 1.85731 0.00000 0.00000 -0.00032 -0.00064 1.85667 A13 2.09466 -0.00024 0.00000 0.00787 0.00791 2.10257 A14 1.65302 0.00019 0.00000 -0.00997 -0.01211 1.64091 A15 2.02876 0.00002 0.00000 -0.00593 -0.00607 2.02269 A16 1.68902 -0.00015 0.00000 -0.00951 -0.00864 1.68038 A17 2.09295 0.00020 0.00000 -0.00033 -0.00007 2.09288 A18 1.71196 -0.00001 0.00000 0.01563 0.01648 1.72844 A19 2.06293 0.00002 0.00000 0.00426 0.00359 2.06652 A20 2.10770 -0.00008 0.00000 -0.00498 -0.00467 2.10303 A21 2.10031 0.00005 0.00000 0.00137 0.00174 2.10205 A22 2.06297 0.00022 0.00000 -0.00045 -0.00112 2.06186 A23 2.09995 0.00006 0.00000 0.00438 0.00469 2.10465 A24 2.10830 -0.00029 0.00000 -0.00374 -0.00340 2.10490 A25 2.09387 -0.00006 0.00000 -0.01362 -0.01411 2.07975 A26 1.65290 0.00008 0.00000 0.00795 0.00611 1.65900 A27 2.02875 0.00006 0.00000 0.00632 0.00679 2.03554 A28 1.68966 -0.00001 0.00000 0.01305 0.01402 1.70367 A29 2.09382 -0.00002 0.00000 -0.00103 -0.00100 2.09282 A30 1.71120 0.00001 0.00000 0.00021 0.00047 1.71167 A31 1.87725 0.00006 0.00000 0.01255 0.01145 1.88870 A32 1.74806 -0.00010 0.00000 -0.01683 -0.01590 1.73216 A33 1.54694 -0.00003 0.00000 -0.01140 -0.01162 1.53532 A34 1.86740 0.00000 0.00000 0.00066 0.00083 1.86823 A35 2.20085 0.00007 0.00000 -0.00260 -0.00260 2.19825 A36 2.10318 -0.00003 0.00000 0.01001 0.00999 2.11317 A37 1.87754 -0.00002 0.00000 -0.00896 -0.01021 1.86733 A38 1.74848 0.00008 0.00000 0.05570 0.05667 1.80515 A39 1.54338 -0.00004 0.00000 -0.03212 -0.03210 1.51129 A40 1.86755 -0.00006 0.00000 -0.00258 -0.00253 1.86503 A41 2.20111 0.00016 0.00000 0.00483 0.00362 2.20474 A42 2.10439 -0.00010 0.00000 -0.00626 -0.00501 2.09938 A43 1.90284 -0.00006 0.00000 0.00074 0.00066 1.90350 A44 2.35227 -0.00006 0.00000 -0.00215 -0.00213 2.35014 A45 2.02798 0.00012 0.00000 0.00152 0.00155 2.02952 A46 1.90292 -0.00009 0.00000 -0.00043 -0.00063 1.90229 A47 2.35219 -0.00003 0.00000 -0.00137 -0.00152 2.35067 A48 2.02805 0.00012 0.00000 0.00159 0.00146 2.02951 A49 1.88394 0.00022 0.00000 0.00136 0.00126 1.88520 A50 1.74600 -0.00008 0.00000 -0.04415 -0.04661 1.69938 A51 1.74584 -0.00004 0.00000 0.05055 0.04783 1.79367 A52 1.82919 -0.00006 0.00000 0.06678 0.06410 1.89329 A53 1.82750 -0.00009 0.00000 -0.01877 -0.02341 1.80408 D1 0.00330 -0.00003 0.00000 0.11873 0.11866 0.12196 D2 2.09569 -0.00012 0.00000 0.13061 0.13092 2.22660 D3 -2.15818 0.00004 0.00000 0.13420 0.13552 -2.02266 D4 -2.08904 0.00005 0.00000 0.12611 0.12585 -1.96319 D5 0.00335 -0.00004 0.00000 0.13798 0.13811 0.14145 D6 2.03267 0.00012 0.00000 0.14157 0.14271 2.17538 D7 2.16368 -0.00001 0.00000 0.11553 0.11449 2.27817 D8 -2.02712 -0.00009 0.00000 0.12741 0.12674 -1.90038 D9 0.00220 0.00006 0.00000 0.13100 0.13135 0.13355 D10 -0.56262 -0.00012 0.00000 -0.09495 -0.09404 -0.65666 D11 1.19404 -0.00009 0.00000 -0.07750 -0.07685 1.11718 D12 2.96324 -0.00002 0.00000 -0.07198 -0.07184 2.89140 D13 1.54432 0.00001 0.00000 -0.09273 -0.09226 1.45206 D14 -2.98220 0.00004 0.00000 -0.07528 -0.07508 -3.05728 D15 -1.21300 0.00010 0.00000 -0.06976 -0.07007 -1.28307 D16 -2.72147 -0.00012 0.00000 -0.09350 -0.09255 -2.81402 D17 -0.96481 -0.00009 0.00000 -0.07606 -0.07537 -1.04017 D18 0.80439 -0.00002 0.00000 -0.07054 -0.07035 0.73404 D19 -1.60292 0.00004 0.00000 0.08719 0.08753 -1.51539 D20 0.59234 0.00008 0.00000 0.08449 0.08285 0.67519 D21 2.62175 -0.00015 0.00000 0.07499 0.07460 2.69635 D22 0.55865 -0.00002 0.00000 -0.09017 -0.09031 0.46834 D23 -1.19749 0.00008 0.00000 -0.07454 -0.07428 -1.27178 D24 -2.96761 -0.00001 0.00000 -0.08593 -0.08554 -3.05315 D25 -1.54845 -0.00011 0.00000 -0.10583 -0.10588 -1.65433 D26 2.97859 0.00000 0.00000 -0.09020 -0.08985 2.88874 D27 1.20847 -0.00009 0.00000 -0.10159 -0.10111 1.10736 D28 2.71794 -0.00001 0.00000 -0.10264 -0.10217 2.61576 D29 0.96179 0.00010 0.00000 -0.08701 -0.08615 0.87564 D30 -0.80833 0.00001 0.00000 -0.09840 -0.09740 -0.90573 D31 1.61034 -0.00015 0.00000 0.08724 0.08696 1.69730 D32 -0.58600 -0.00007 0.00000 0.09719 0.09860 -0.48740 D33 -2.61506 0.00010 0.00000 0.09769 0.09867 -2.51639 D34 -0.58658 -0.00007 0.00000 0.01605 0.01719 -0.56939 D35 2.72201 -0.00001 0.00000 0.01147 0.01244 2.73444 D36 1.14910 0.00001 0.00000 0.00029 -0.00067 1.14843 D37 -1.82550 0.00008 0.00000 -0.00429 -0.00542 -1.83092 D38 2.95384 -0.00004 0.00000 0.01279 0.01344 2.96728 D39 -0.02076 0.00002 0.00000 0.00821 0.00869 -0.01207 D40 1.10407 -0.00002 0.00000 -0.05603 -0.05542 1.04865 D41 3.05229 -0.00006 0.00000 -0.03877 -0.03795 3.01433 D42 -1.12254 -0.00016 0.00000 -0.04716 -0.04592 -1.16846 D43 -1.00802 0.00021 0.00000 -0.06060 -0.05993 -1.06795 D44 0.94020 0.00017 0.00000 -0.04334 -0.04247 0.89774 D45 3.04856 0.00007 0.00000 -0.05173 -0.05043 2.99812 D46 -3.13056 0.00005 0.00000 -0.06152 -0.06147 3.09115 D47 -1.18234 0.00000 0.00000 -0.04427 -0.04401 -1.22635 D48 0.92601 -0.00010 0.00000 -0.05265 -0.05197 0.87404 D49 0.00188 -0.00003 0.00000 0.01581 0.01574 0.01762 D50 -2.97547 0.00011 0.00000 0.01489 0.01487 -2.96059 D51 2.97721 -0.00010 0.00000 0.01974 0.01985 2.99706 D52 -0.00013 0.00003 0.00000 0.01882 0.01898 0.01885 D53 0.58542 0.00012 0.00000 0.02300 0.02212 0.60754 D54 -1.15033 0.00005 0.00000 0.00873 0.00978 -1.14055 D55 -2.95479 0.00004 0.00000 0.00064 0.00076 -2.95403 D56 -2.72124 0.00002 0.00000 0.02473 0.02378 -2.69746 D57 1.82619 -0.00005 0.00000 0.01046 0.01145 1.83764 D58 0.02174 -0.00006 0.00000 0.00237 0.00242 0.02416 D59 -1.11118 0.00006 0.00000 -0.05761 -0.05711 -1.16830 D60 -3.05897 0.00009 0.00000 -0.05540 -0.05499 -3.11396 D61 1.11644 0.00013 0.00000 -0.06205 -0.06196 1.05448 D62 1.00018 0.00001 0.00000 -0.06782 -0.06790 0.93228 D63 -0.94761 0.00003 0.00000 -0.06561 -0.06578 -1.01339 D64 -3.05538 0.00008 0.00000 -0.07227 -0.07275 -3.12813 D65 3.12361 -0.00002 0.00000 -0.06572 -0.06540 3.05821 D66 1.17582 0.00001 0.00000 -0.06351 -0.06328 1.11254 D67 -0.93195 0.00006 0.00000 -0.07017 -0.07024 -1.00219 D68 0.00417 0.00005 0.00000 0.07699 0.07703 0.08120 D69 -1.86162 0.00000 0.00000 0.01896 0.01840 -1.84322 D70 1.77174 0.00005 0.00000 0.02950 0.02824 1.79998 D71 1.86930 -0.00004 0.00000 0.06349 0.06417 1.93347 D72 0.00351 -0.00009 0.00000 0.00546 0.00554 0.00905 D73 -2.64632 -0.00004 0.00000 0.01600 0.01538 -2.63094 D74 -1.76775 0.00000 0.00000 0.08317 0.08444 -1.68332 D75 2.64964 -0.00005 0.00000 0.02515 0.02580 2.67544 D76 -0.00019 0.00000 0.00000 0.03569 0.03564 0.03546 D77 1.94374 0.00014 0.00000 -0.00649 -0.00720 1.93653 D78 -1.20581 0.00002 0.00000 -0.04250 -0.04288 -1.24869 D79 -0.01170 0.00011 0.00000 -0.01364 -0.01358 -0.02528 D80 3.12193 -0.00001 0.00000 -0.04964 -0.04925 3.07268 D81 -2.69117 0.00004 0.00000 -0.02790 -0.02852 -2.71969 D82 0.44247 -0.00008 0.00000 -0.06390 -0.06420 0.37827 D83 -0.67533 0.00008 0.00000 0.06070 0.06248 -0.61285 D84 1.25953 0.00015 0.00000 0.06709 0.06735 1.32688 D85 -2.43796 0.00022 0.00000 0.08619 0.08723 -2.35073 D86 -1.95020 0.00006 0.00000 -0.00741 -0.00717 -1.95736 D87 1.20786 -0.00011 0.00000 -0.01601 -0.01566 1.19221 D88 0.00577 0.00005 0.00000 0.00441 0.00423 0.01000 D89 -3.11935 -0.00012 0.00000 -0.00419 -0.00426 -3.12361 D90 2.68838 0.00009 0.00000 -0.00175 -0.00203 2.68635 D91 -0.43675 -0.00009 0.00000 -0.01035 -0.01052 -0.44726 D92 0.68191 -0.00015 0.00000 0.07775 0.07680 0.75870 D93 -1.25064 -0.00013 0.00000 0.11259 0.11333 -1.13732 D94 2.44302 -0.00010 0.00000 0.12292 0.12328 2.56630 D95 -0.01311 0.00002 0.00000 -0.01298 -0.01277 -0.02588 D96 3.11545 0.00016 0.00000 -0.00621 -0.00607 3.10938 D97 0.01531 -0.00008 0.00000 0.01639 0.01623 0.03153 D98 -3.11999 0.00001 0.00000 0.04489 0.04453 -3.07547 D99 0.34684 0.00002 0.00000 -0.12599 -0.12598 0.22085 D100 -0.35894 0.00001 0.00000 -0.14927 -0.15065 -0.50959 Item Value Threshold Converged? Maximum Force 0.001637 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.273394 0.001800 NO RMS Displacement 0.056194 0.001200 NO Predicted change in Energy=-4.319456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.383433 -0.790906 -0.533792 2 6 0 2.355507 0.740008 -0.621129 3 6 0 1.333977 1.363672 0.258885 4 6 0 0.912714 0.717872 1.422187 5 6 0 0.874328 -0.680982 1.430320 6 6 0 1.278821 -1.354002 0.284555 7 6 0 -0.289837 -0.668580 -1.017271 8 6 0 -0.320225 0.742790 -0.966989 9 6 0 -1.511027 1.120350 -0.157692 10 6 0 -1.466964 -1.157456 -0.251000 11 8 0 -2.164599 -0.050973 0.273406 12 8 0 -1.949805 -2.256321 -0.027552 13 8 0 -2.015205 2.178102 0.185117 14 1 0 3.349289 -1.122124 -0.058760 15 1 0 2.361161 -1.235570 -1.564303 16 1 0 3.360580 1.154166 -0.329147 17 1 0 2.178649 1.057595 -1.685313 18 1 0 1.219202 2.455816 0.164168 19 1 0 0.475726 1.292732 2.253413 20 1 0 0.392165 -1.222955 2.257375 21 1 0 1.096561 -2.435656 0.190041 22 1 0 0.157492 -1.272825 -1.810385 23 1 0 0.069683 1.425765 -1.725079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533658 0.000000 3 C 2.524263 1.485566 0.000000 4 C 2.874939 2.501456 1.395633 0.000000 5 C 2.479357 2.901990 2.400864 1.399404 0.000000 6 C 1.485575 2.522775 2.718355 2.391841 1.389010 7 C 2.719390 3.023060 2.897481 3.052758 2.710375 8 C 3.138415 2.697993 2.150500 2.688665 3.033344 9 C 4.354442 3.912738 2.885618 2.921049 3.384744 10 C 3.878128 4.283532 3.802807 3.461109 2.921560 11 O 4.677997 4.675169 3.773787 3.373525 3.312165 12 O 4.602246 5.278829 4.895878 4.375109 3.547226 13 O 5.355358 4.671325 3.447573 3.497903 4.251388 14 H 1.126161 2.184353 3.215830 3.393476 2.921882 15 H 1.122576 2.189183 3.336943 3.851371 3.389101 16 H 2.186322 1.125590 2.120565 3.041311 3.555973 17 H 2.187440 1.124557 2.141743 3.372619 3.798825 18 H 3.519060 2.202698 1.102235 2.167255 3.400232 19 H 3.968552 3.478803 2.172503 1.101072 2.175296 20 H 3.455781 3.999215 3.401707 2.176079 1.100107 21 H 2.210243 3.511094 3.807361 3.390681 2.160222 22 H 2.610891 3.208909 3.552058 3.870757 3.371395 23 H 3.418513 2.629441 2.353383 3.334231 3.878451 6 7 8 9 10 6 C 0.000000 7 C 2.150638 0.000000 8 C 2.918878 1.412592 0.000000 9 C 3.755163 2.330333 1.488463 0.000000 10 C 2.804422 1.487212 2.332077 2.280142 0.000000 11 O 3.681732 2.358394 2.360160 1.408899 1.409256 12 O 3.366841 2.501192 3.540161 3.407546 1.220889 13 O 4.830762 3.539242 2.502085 1.220883 3.408331 14 H 2.111508 3.790472 4.215224 5.353610 4.820217 15 H 2.145638 2.765594 3.385339 4.745814 4.047889 16 H 3.316814 4.137809 3.758244 4.874741 5.353026 17 H 3.241276 3.085350 2.619058 3.993905 4.500466 18 H 3.812186 3.665357 2.565894 3.056340 4.521458 19 H 3.395080 3.889756 3.362583 3.128950 4.006189 20 H 2.166876 3.390541 3.842939 3.865975 3.122915 21 H 1.100966 2.549953 3.667222 4.423303 2.898270 22 H 2.377550 1.092815 2.236567 3.353004 2.254739 23 H 3.636997 2.239760 1.092330 2.246915 3.347719 11 12 13 14 15 11 O 0.000000 12 O 2.236129 0.000000 13 O 2.235820 4.440002 0.000000 14 H 5.626780 5.419204 6.303076 0.000000 15 H 5.026226 4.689133 5.819469 1.804419 0.000000 16 H 5.687094 6.318431 5.496543 2.292320 2.869719 17 H 4.891759 5.547463 4.726781 2.960954 2.303597 18 H 4.212604 5.681866 3.246375 4.169966 4.232968 19 H 3.563325 4.866393 3.356555 4.408519 4.951983 20 H 3.441906 3.431263 4.653695 3.757556 4.299108 21 H 4.040894 3.059388 5.565059 2.619552 2.473286 22 H 3.350704 2.930266 4.539994 3.643964 2.217679 23 H 3.341663 4.529646 2.926025 4.474837 3.515597 16 17 18 19 20 16 H 0.000000 17 H 1.801520 0.000000 18 H 2.554046 2.509211 0.000000 19 H 3.874429 4.297534 2.504089 0.000000 20 H 4.599162 4.892568 4.312640 2.517078 0.000000 21 H 4.275764 4.109826 4.893077 4.306253 2.498136 22 H 4.283005 3.087325 4.350730 4.816411 4.074830 23 H 3.585024 2.141230 2.439601 4.001370 4.793710 21 22 23 21 H 0.000000 22 H 2.497145 0.000000 23 H 4.430884 2.701366 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.399909 0.814598 -0.461284 2 6 0 -2.381818 -0.711842 -0.608803 3 6 0 -1.347881 -1.374224 0.227337 4 6 0 -0.902131 -0.776403 1.407044 5 6 0 -0.856069 0.620867 1.469063 6 6 0 -1.277630 1.340079 0.358041 7 6 0 0.263460 0.698785 -0.998065 8 6 0 0.287152 -0.713598 -1.003471 9 6 0 1.490375 -1.128092 -0.231479 10 6 0 1.456899 1.151802 -0.234992 11 8 0 2.157953 0.022401 0.232960 12 8 0 1.949623 2.238815 0.022290 13 8 0 1.994978 -2.200791 0.060490 14 1 0 -3.355199 1.131489 0.043929 15 1 0 -2.393923 1.299128 -1.473891 16 1 0 -3.383651 -1.132402 -0.314843 17 1 0 -2.225990 -0.988376 -1.687633 18 1 0 -1.240726 -2.462350 0.087979 19 1 0 -0.453252 -1.385379 2.207054 20 1 0 -0.356083 1.127810 2.307668 21 1 0 -1.091289 2.423738 0.302493 22 1 0 -0.194908 1.335680 -1.758663 23 1 0 -0.120105 -1.364563 -1.780369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574205 0.8529145 0.6472198 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 468.2998646307 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.010676 0.002586 -0.000996 Ang= -1.26 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) = -0.507713322871E-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 0.003014762 0.007042685 -0.003442610 2 6 0.003111162 -0.007505113 -0.002555138 3 6 -0.004015844 -0.001183654 0.004392038 4 6 0.000588611 -0.002013129 0.000204365 5 6 -0.002277452 0.006971185 0.005199030 6 6 -0.000837925 -0.002247762 -0.002229195 7 6 0.001782650 0.002004230 0.001187595 8 6 0.001027969 -0.002317071 -0.000345879 9 6 0.000201694 0.000614475 0.001660206 10 6 -0.001960590 0.000029731 -0.002314909 11 8 -0.000458791 0.000089225 -0.000034089 12 8 0.000945395 0.000532867 0.001348709 13 8 0.000126931 -0.000930532 -0.000168345 14 1 0.000392075 0.001156549 -0.000697831 15 1 0.000810951 0.001152030 -0.000032774 16 1 0.000089701 -0.001609738 0.000164556 17 1 0.001548617 -0.000907456 0.000455340 18 1 -0.000624378 0.000295362 0.000250020 19 1 -0.000017341 -0.000482716 -0.000308748 20 1 -0.000383232 0.000542150 0.000601550 21 1 0.000003574 -0.001340014 -0.000371442 22 1 -0.001564747 0.000029580 -0.001019063 23 1 -0.001503791 0.000077113 -0.001943385 ------------------------------------------------------------------- Cartesian Forces: Max 0.007505113 RMS 0.002189178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008093938 RMS 0.001107272 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 23 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 --- -0.07063 0.00060 0.00660 0.00910 0.01193 Eigenvalues --- 0.01284 0.01652 0.01718 0.01983 0.02064 Eigenvalues --- 0.02402 0.02966 0.03281 0.03409 0.03460 Eigenvalues --- 0.03535 0.03729 0.04389 0.04633 0.04753 Eigenvalues --- 0.05494 0.05779 0.06105 0.06985 0.07063 Eigenvalues --- 0.07273 0.07551 0.07978 0.08876 0.09084 Eigenvalues --- 0.09231 0.10705 0.11417 0.14109 0.15691 Eigenvalues --- 0.15831 0.17243 0.21377 0.22238 0.23956 Eigenvalues --- 0.24295 0.24988 0.28425 0.30162 0.30728 Eigenvalues --- 0.31032 0.32372 0.32743 0.32784 0.32892 Eigenvalues --- 0.33355 0.33376 0.33989 0.34736 0.34804 Eigenvalues --- 0.35648 0.38801 0.42513 0.44747 0.57918 Eigenvalues --- 0.63567 0.99591 1.056751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 R13 D73 D75 1 0.53901 0.53811 -0.13687 -0.13600 0.13496 R17 D82 R8 D81 R11 1 -0.13301 -0.12922 -0.12480 -0.12049 0.11879 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04054 0.01378 -0.00158 -0.07063 2 R2 -0.03835 -0.03325 0.00050 0.00060 3 R3 0.04529 0.00668 0.00035 0.00660 4 R4 0.04444 0.00590 0.00127 0.00910 5 R5 -0.04116 -0.03630 0.00074 0.01193 6 R6 0.04445 0.00608 0.00145 0.01284 7 R7 0.04540 0.00669 0.00029 0.01652 8 R8 0.02371 -0.12480 -0.00013 0.01718 9 R9 -0.29797 0.53811 0.00029 0.01983 10 R10 0.02712 -0.00312 -0.00027 0.02064 11 R11 -0.01805 0.11879 0.00032 0.02402 12 R12 0.02254 0.00295 -0.00017 0.02966 13 R13 0.01626 -0.13687 -0.00047 0.03281 14 R14 0.02111 0.00225 -0.00039 0.03409 15 R15 -0.30011 0.53901 0.00009 0.03460 16 R16 0.02525 -0.00433 0.00084 0.03535 17 R17 0.05175 -0.13301 0.00104 0.03729 18 R18 0.01575 -0.00306 -0.00040 0.04389 19 R19 0.02238 -0.00563 -0.00036 0.04633 20 R20 0.01808 -0.00281 -0.00025 0.04753 21 R21 0.02228 -0.00637 0.00064 0.05494 22 R22 0.01565 -0.01041 -0.00015 0.05779 23 R23 0.03140 -0.00693 0.00027 0.06105 24 R24 0.01584 -0.00986 0.00067 0.06985 25 R25 0.03141 -0.00736 -0.00111 0.07063 26 R26 -0.18044 0.04253 -0.00017 0.07273 27 R27 -0.28816 0.03589 -0.00022 0.07551 28 A1 0.00083 0.02154 -0.00048 0.07978 29 A2 0.00333 -0.00890 0.00033 0.08876 30 A3 -0.01514 0.00033 0.00049 0.09084 31 A4 0.00630 -0.02720 0.00005 0.09231 32 A5 -0.00982 0.00672 0.00104 0.10705 33 A6 0.01627 0.00587 0.00009 0.11417 34 A7 0.00642 0.01438 0.00023 0.14109 35 A8 0.00492 -0.00890 -0.00042 0.15691 36 A9 -0.01747 0.00334 0.00074 0.15831 37 A10 0.01451 -0.02669 -0.00126 0.17243 38 A11 -0.02023 0.01287 0.00098 0.21377 39 A12 0.01296 0.00387 0.00051 0.22238 40 A13 -0.00018 0.02027 -0.00028 0.23956 41 A14 0.01401 -0.06290 -0.00125 0.24295 42 A15 -0.01344 0.00168 0.00001 0.24988 43 A16 -0.02526 -0.02669 -0.00699 0.28425 44 A17 0.00865 0.02451 -0.00181 0.30162 45 A18 0.02525 -0.03289 -0.00174 0.30728 46 A19 -0.00795 0.01878 0.00029 0.31032 47 A20 0.00371 0.01287 0.00088 0.32372 48 A21 0.01777 -0.03120 -0.00017 0.32743 49 A22 -0.00925 0.01719 -0.00058 0.32784 50 A23 0.01870 -0.02860 -0.00009 0.32892 51 A24 0.00395 0.01195 0.00036 0.33355 52 A25 -0.01921 0.02535 -0.00028 0.33376 53 A26 0.02654 -0.06006 -0.00511 0.33989 54 A27 -0.00041 -0.00123 -0.00233 0.34736 55 A28 -0.00539 -0.02939 -0.00136 0.34804 56 A29 0.00653 0.02433 -0.00405 0.35648 57 A30 0.01109 -0.02975 -0.00386 0.38801 58 A31 0.01785 -0.01344 -0.00851 0.42513 59 A32 0.04254 -0.02234 0.00029 0.44747 60 A33 0.00498 -0.08803 -0.00174 0.57918 61 A34 -0.00940 0.01549 -0.00144 0.63567 62 A35 -0.02900 0.03622 0.00022 0.99591 63 A36 0.00919 0.01040 -0.00160 1.05675 64 A37 0.00192 -0.01632 0.000001000.00000 65 A38 0.10087 -0.02905 0.000001000.00000 66 A39 -0.01582 -0.08075 0.000001000.00000 67 A40 -0.01461 0.01790 0.000001000.00000 68 A41 -0.02426 0.03377 0.000001000.00000 69 A42 -0.00049 0.01411 0.000001000.00000 70 A43 0.02399 -0.00799 0.000001000.00000 71 A44 0.05871 0.00882 0.000001000.00000 72 A45 -0.08279 -0.00074 0.000001000.00000 73 A46 0.02202 -0.00638 0.000001000.00000 74 A47 0.05917 0.00814 0.000001000.00000 75 A48 -0.08257 -0.00204 0.000001000.00000 76 A49 -0.01811 -0.01821 0.000001000.00000 77 A50 -0.06339 0.05837 0.000001000.00000 78 A51 0.00578 0.06376 0.000001000.00000 79 A52 0.05049 0.06438 0.000001000.00000 80 A53 -0.01934 0.05179 0.000001000.00000 81 D1 0.09468 -0.00001 0.000001000.00000 82 D2 0.12108 -0.03089 0.000001000.00000 83 D3 0.12951 -0.02944 0.000001000.00000 84 D4 0.08383 0.02668 0.000001000.00000 85 D5 0.11023 -0.00420 0.000001000.00000 86 D6 0.11866 -0.00275 0.000001000.00000 87 D7 0.07094 0.02461 0.000001000.00000 88 D8 0.09734 -0.00627 0.000001000.00000 89 D9 0.10577 -0.00481 0.000001000.00000 90 D10 -0.09055 0.10712 0.000001000.00000 91 D11 -0.08516 0.04282 0.000001000.00000 92 D12 -0.05858 -0.02303 0.000001000.00000 93 D13 -0.08155 0.09058 0.000001000.00000 94 D14 -0.07616 0.02628 0.000001000.00000 95 D15 -0.04957 -0.03957 0.000001000.00000 96 D16 -0.06392 0.08604 0.000001000.00000 97 D17 -0.05852 0.02174 0.000001000.00000 98 D18 -0.03194 -0.04411 0.000001000.00000 99 D19 0.04444 0.02806 0.000001000.00000 100 D20 0.02788 0.06055 0.000001000.00000 101 D21 0.03922 0.03511 0.000001000.00000 102 D22 -0.05345 -0.10895 0.000001000.00000 103 D23 -0.03232 -0.04283 0.000001000.00000 104 D24 -0.06554 0.02605 0.000001000.00000 105 D25 -0.07408 -0.08807 0.000001000.00000 106 D26 -0.05295 -0.02196 0.000001000.00000 107 D27 -0.08617 0.04693 0.000001000.00000 108 D28 -0.08672 -0.08486 0.000001000.00000 109 D29 -0.06559 -0.01875 0.000001000.00000 110 D30 -0.09882 0.05014 0.000001000.00000 111 D31 0.09961 -0.02978 0.000001000.00000 112 D32 0.11744 -0.05915 0.000001000.00000 113 D33 0.10357 -0.03637 0.000001000.00000 114 D34 0.00032 0.11706 0.000001000.00000 115 D35 -0.09537 0.11684 0.000001000.00000 116 D36 0.00134 0.03073 0.000001000.00000 117 D37 -0.09435 0.03052 0.000001000.00000 118 D38 0.01774 -0.01839 0.000001000.00000 119 D39 -0.07795 -0.01860 0.000001000.00000 120 D40 -0.06361 0.00966 0.000001000.00000 121 D41 -0.03573 0.01080 0.000001000.00000 122 D42 -0.03293 0.00377 0.000001000.00000 123 D43 -0.06206 0.00380 0.000001000.00000 124 D44 -0.03418 0.00495 0.000001000.00000 125 D45 -0.03138 -0.00209 0.000001000.00000 126 D46 -0.07035 -0.00736 0.000001000.00000 127 D47 -0.04246 -0.00621 0.000001000.00000 128 D48 -0.03966 -0.01324 0.000001000.00000 129 D49 0.01283 -0.00347 0.000001000.00000 130 D50 -0.07955 -0.00843 0.000001000.00000 131 D51 0.10711 0.00098 0.000001000.00000 132 D52 0.01473 -0.00398 0.000001000.00000 133 D53 0.02908 -0.10964 0.000001000.00000 134 D54 0.00577 -0.02803 0.000001000.00000 135 D55 -0.00586 0.01886 0.000001000.00000 136 D56 0.12291 -0.10863 0.000001000.00000 137 D57 0.09960 -0.02702 0.000001000.00000 138 D58 0.08797 0.01987 0.000001000.00000 139 D59 -0.02441 -0.00803 0.000001000.00000 140 D60 -0.03732 -0.01158 0.000001000.00000 141 D61 -0.04991 -0.00600 0.000001000.00000 142 D62 -0.03959 0.00023 0.000001000.00000 143 D63 -0.05249 -0.00332 0.000001000.00000 144 D64 -0.06509 0.00225 0.000001000.00000 145 D65 -0.03143 0.01088 0.000001000.00000 146 D66 -0.04433 0.00733 0.000001000.00000 147 D67 -0.05692 0.01290 0.000001000.00000 148 D68 0.06449 -0.00733 0.000001000.00000 149 D69 -0.04422 0.02486 0.000001000.00000 150 D70 0.03514 -0.11183 0.000001000.00000 151 D71 0.11596 -0.03149 0.000001000.00000 152 D72 0.00725 0.00070 0.000001000.00000 153 D73 0.08661 -0.13600 0.000001000.00000 154 D74 0.05740 0.10277 0.000001000.00000 155 D75 -0.05132 0.13496 0.000001000.00000 156 D76 0.02804 -0.00173 0.000001000.00000 157 D77 0.10006 -0.00461 0.000001000.00000 158 D78 0.05547 -0.01334 0.000001000.00000 159 D79 0.06651 0.01425 0.000001000.00000 160 D80 0.02191 0.00552 0.000001000.00000 161 D81 0.13384 -0.12049 0.000001000.00000 162 D82 0.08924 -0.12922 0.000001000.00000 163 D83 0.03177 0.00984 0.000001000.00000 164 D84 0.05103 -0.06555 0.000001000.00000 165 D85 -0.02159 0.08856 0.000001000.00000 166 D86 -0.11875 0.00827 0.000001000.00000 167 D87 -0.10139 -0.00665 0.000001000.00000 168 D88 -0.07901 -0.01545 0.000001000.00000 169 D89 -0.06166 -0.03037 0.000001000.00000 170 D90 -0.16047 0.11800 0.000001000.00000 171 D91 -0.14312 0.10309 0.000001000.00000 172 D92 0.08762 -0.01987 0.000001000.00000 173 D93 0.10165 0.05538 0.000001000.00000 174 D94 0.19540 -0.09982 0.000001000.00000 175 D95 0.12112 0.02479 0.000001000.00000 176 D96 0.10798 0.03668 0.000001000.00000 177 D97 -0.11635 -0.02457 0.000001000.00000 178 D98 -0.08444 -0.01797 0.000001000.00000 179 D99 -0.10222 0.05253 0.000001000.00000 180 D100 -0.11842 -0.05895 0.000001000.00000 RFO step: Lambda0=3.544038270D-05 Lambda=-1.22051468D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02602526 RMS(Int)= 0.00055565 Iteration 2 RMS(Cart)= 0.00059361 RMS(Int)= 0.00017157 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00017157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89819 -0.00809 0.00000 -0.02311 -0.02315 2.87504 R2 2.80733 0.00396 0.00000 0.01059 0.01061 2.81794 R3 2.12814 -0.00030 0.00000 -0.00022 -0.00022 2.12792 R4 2.12136 -0.00034 0.00000 -0.00099 -0.00098 2.12038 R5 2.80731 0.00515 0.00000 0.01184 0.01153 2.81885 R6 2.12706 -0.00047 0.00000 -0.00015 -0.00015 2.12690 R7 2.12510 -0.00048 0.00000 -0.00282 -0.00283 2.12227 R8 2.63736 -0.00090 0.00000 -0.00560 -0.00554 2.63183 R9 4.06386 0.00024 0.00000 0.02039 0.02049 4.08435 R10 2.08292 0.00034 0.00000 0.00048 0.00048 2.08340 R11 2.64449 -0.00453 0.00000 -0.00606 -0.00594 2.63855 R12 2.08072 -0.00048 0.00000 -0.00088 -0.00088 2.07984 R13 2.62485 0.00670 0.00000 0.01104 0.01109 2.63594 R14 2.07890 0.00035 0.00000 0.00099 0.00099 2.07989 R15 4.06412 -0.00024 0.00000 0.02152 0.02135 4.08547 R16 2.08052 0.00135 0.00000 0.00291 0.00291 2.08343 R17 2.66941 -0.00288 0.00000 -0.00777 -0.00782 2.66159 R18 2.81042 0.00051 0.00000 0.00278 0.00282 2.81324 R19 2.06512 0.00043 0.00000 0.00011 0.00020 2.06532 R20 2.81279 0.00067 0.00000 0.00227 0.00225 2.81504 R21 2.06420 0.00085 0.00000 0.00167 0.00154 2.06575 R22 2.66243 -0.00036 0.00000 -0.00013 -0.00018 2.66225 R23 2.30713 -0.00091 0.00000 -0.00075 -0.00075 2.30639 R24 2.66311 -0.00014 0.00000 -0.00027 -0.00028 2.66282 R25 2.30714 -0.00061 0.00000 -0.00056 -0.00056 2.30659 R26 4.19081 0.00125 0.00000 0.05534 0.05550 4.24631 R27 4.04634 0.00123 0.00000 0.11190 0.11195 4.15829 A1 1.97817 -0.00034 0.00000 0.00143 0.00111 1.97928 A2 1.91052 -0.00082 0.00000 -0.00748 -0.00751 1.90301 A3 1.92065 0.00016 0.00000 -0.00142 -0.00128 1.91938 A4 1.86907 0.00086 0.00000 0.00512 0.00533 1.87440 A5 1.91855 0.00009 0.00000 0.00514 0.00509 1.92364 A6 1.86266 0.00009 0.00000 -0.00303 -0.00301 1.85965 A7 1.97997 0.00054 0.00000 0.00326 0.00299 1.98296 A8 1.91374 -0.00100 0.00000 -0.00928 -0.00921 1.90453 A9 1.91629 -0.00038 0.00000 -0.00165 -0.00123 1.91506 A10 1.88166 0.00054 0.00000 -0.00133 -0.00118 1.88048 A11 1.91120 0.00005 0.00000 0.00816 0.00782 1.91902 A12 1.85667 0.00024 0.00000 0.00067 0.00056 1.85723 A13 2.10257 0.00091 0.00000 -0.00152 -0.00144 2.10113 A14 1.64091 -0.00086 0.00000 0.00648 0.00614 1.64705 A15 2.02269 0.00005 0.00000 0.00347 0.00336 2.02605 A16 1.68038 0.00099 0.00000 0.00404 0.00416 1.68454 A17 2.09288 -0.00096 0.00000 -0.00165 -0.00160 2.09128 A18 1.72844 -0.00013 0.00000 -0.01144 -0.01127 1.71717 A19 2.06652 0.00010 0.00000 -0.00229 -0.00240 2.06412 A20 2.10303 0.00022 0.00000 0.00281 0.00284 2.10587 A21 2.10205 -0.00032 0.00000 -0.00150 -0.00144 2.10061 A22 2.06186 -0.00102 0.00000 -0.00015 -0.00027 2.06158 A23 2.10465 -0.00030 0.00000 -0.00414 -0.00408 2.10056 A24 2.10490 0.00132 0.00000 0.00387 0.00393 2.10883 A25 2.07975 0.00010 0.00000 0.00623 0.00611 2.08586 A26 1.65900 -0.00031 0.00000 -0.00081 -0.00105 1.65795 A27 2.03554 -0.00022 0.00000 -0.00275 -0.00264 2.03291 A28 1.70367 0.00005 0.00000 -0.00781 -0.00764 1.69603 A29 2.09282 0.00024 0.00000 0.00191 0.00187 2.09469 A30 1.71167 -0.00006 0.00000 -0.00443 -0.00445 1.70722 A31 1.88870 -0.00019 0.00000 -0.00471 -0.00484 1.88386 A32 1.73216 -0.00006 0.00000 -0.00825 -0.00823 1.72392 A33 1.53532 0.00043 0.00000 0.01676 0.01673 1.55204 A34 1.86823 0.00002 0.00000 0.00003 0.00008 1.86831 A35 2.19825 -0.00034 0.00000 0.00130 0.00129 2.19955 A36 2.11317 0.00022 0.00000 -0.00436 -0.00437 2.10880 A37 1.86733 -0.00006 0.00000 0.00280 0.00257 1.86990 A38 1.80515 -0.00102 0.00000 -0.03884 -0.03880 1.76635 A39 1.51129 0.00094 0.00000 0.02452 0.02460 1.53588 A40 1.86503 0.00042 0.00000 0.00166 0.00160 1.86663 A41 2.20474 -0.00074 0.00000 -0.00013 -0.00053 2.20420 A42 2.09938 0.00030 0.00000 0.00196 0.00239 2.10177 A43 1.90350 -0.00004 0.00000 -0.00059 -0.00060 1.90290 A44 2.35014 0.00036 0.00000 0.00179 0.00178 2.35192 A45 2.02952 -0.00032 0.00000 -0.00124 -0.00125 2.02827 A46 1.90229 0.00021 0.00000 0.00026 0.00016 1.90245 A47 2.35067 0.00021 0.00000 0.00183 0.00161 2.35229 A48 2.02951 -0.00039 0.00000 -0.00086 -0.00107 2.02844 A49 1.88520 -0.00061 0.00000 -0.00089 -0.00090 1.88431 A50 1.69938 0.00014 0.00000 0.01673 0.01630 1.71568 A51 1.79367 0.00054 0.00000 -0.01857 -0.01897 1.77470 A52 1.89329 -0.00003 0.00000 -0.03817 -0.03834 1.85495 A53 1.80408 -0.00042 0.00000 -0.00449 -0.00532 1.79877 D1 0.12196 -0.00010 0.00000 -0.04572 -0.04573 0.07623 D2 2.22660 0.00024 0.00000 -0.05187 -0.05180 2.17480 D3 -2.02266 -0.00027 0.00000 -0.05740 -0.05713 -2.07978 D4 -1.96319 -0.00040 0.00000 -0.04794 -0.04799 -2.01117 D5 0.14145 -0.00006 0.00000 -0.05410 -0.05406 0.08739 D6 2.17538 -0.00057 0.00000 -0.05963 -0.05939 2.11599 D7 2.27817 -0.00011 0.00000 -0.03904 -0.03923 2.23893 D8 -1.90038 0.00023 0.00000 -0.04519 -0.04531 -1.94568 D9 0.13355 -0.00028 0.00000 -0.05072 -0.05063 0.08292 D10 -0.65666 0.00056 0.00000 0.03798 0.03817 -0.61849 D11 1.11718 0.00047 0.00000 0.02971 0.02989 1.14707 D12 2.89140 0.00019 0.00000 0.02372 0.02378 2.91518 D13 1.45206 -0.00008 0.00000 0.03302 0.03312 1.48518 D14 -3.05728 -0.00018 0.00000 0.02475 0.02484 -3.03245 D15 -1.28307 -0.00046 0.00000 0.01876 0.01873 -1.26434 D16 -2.81402 0.00054 0.00000 0.03490 0.03515 -2.77887 D17 -1.04017 0.00044 0.00000 0.02662 0.02687 -1.01331 D18 0.73404 0.00016 0.00000 0.02064 0.02076 0.75480 D19 -1.51539 -0.00030 0.00000 -0.03393 -0.03384 -1.54923 D20 0.67519 -0.00057 0.00000 -0.02947 -0.02971 0.64548 D21 2.69635 0.00054 0.00000 -0.02247 -0.02248 2.67387 D22 0.46834 0.00036 0.00000 0.03578 0.03584 0.50419 D23 -1.27178 -0.00043 0.00000 0.02735 0.02748 -1.24430 D24 -3.05315 0.00014 0.00000 0.03630 0.03642 -3.01673 D25 -1.65433 0.00090 0.00000 0.04637 0.04640 -1.60792 D26 2.88874 0.00011 0.00000 0.03795 0.03804 2.92677 D27 1.10736 0.00068 0.00000 0.04690 0.04698 1.15435 D28 2.61576 0.00029 0.00000 0.04203 0.04228 2.65804 D29 0.87564 -0.00050 0.00000 0.03361 0.03391 0.90955 D30 -0.90573 0.00007 0.00000 0.04256 0.04286 -0.86287 D31 1.69730 0.00081 0.00000 -0.03057 -0.03067 1.66663 D32 -0.48740 0.00035 0.00000 -0.03920 -0.03905 -0.52645 D33 -2.51639 -0.00044 0.00000 -0.04209 -0.04192 -2.55831 D34 -0.56939 0.00012 0.00000 -0.00858 -0.00836 -0.57775 D35 2.73444 0.00015 0.00000 -0.00157 -0.00142 2.73302 D36 1.14843 -0.00011 0.00000 0.00122 0.00113 1.14956 D37 -1.83092 -0.00008 0.00000 0.00822 0.00806 -1.82285 D38 2.96728 0.00011 0.00000 -0.01023 -0.01003 2.95725 D39 -0.01207 0.00013 0.00000 -0.00322 -0.00309 -0.01516 D40 1.04865 0.00013 0.00000 0.01913 0.01935 1.06800 D41 3.01433 0.00014 0.00000 0.00534 0.00572 3.02006 D42 -1.16846 0.00061 0.00000 0.01055 0.01086 -1.15760 D43 -1.06795 -0.00079 0.00000 0.01897 0.01910 -1.04885 D44 0.89774 -0.00078 0.00000 0.00517 0.00547 0.90320 D45 2.99812 -0.00031 0.00000 0.01038 0.01061 3.00873 D46 3.09115 -0.00002 0.00000 0.02225 0.02227 3.11342 D47 -1.22635 -0.00001 0.00000 0.00846 0.00864 -1.21771 D48 0.87404 0.00046 0.00000 0.01366 0.01378 0.88782 D49 0.01762 0.00000 0.00000 -0.00298 -0.00300 0.01462 D50 -2.96059 -0.00016 0.00000 -0.00045 -0.00048 -2.96107 D51 2.99706 0.00002 0.00000 -0.00956 -0.00950 2.98756 D52 0.01885 -0.00013 0.00000 -0.00704 -0.00698 0.01187 D53 0.60754 -0.00038 0.00000 -0.01169 -0.01182 0.59571 D54 -1.14055 -0.00008 0.00000 -0.00760 -0.00747 -1.14801 D55 -2.95403 -0.00010 0.00000 0.00201 0.00208 -2.95195 D56 -2.69746 -0.00038 0.00000 -0.01499 -0.01514 -2.71260 D57 1.83764 -0.00008 0.00000 -0.01090 -0.01078 1.82686 D58 0.02416 -0.00011 0.00000 -0.00130 -0.00124 0.02292 D59 -1.16830 -0.00019 0.00000 0.02092 0.02111 -1.14719 D60 -3.11396 -0.00012 0.00000 0.02577 0.02585 -3.08811 D61 1.05448 -0.00042 0.00000 0.02783 0.02799 1.08247 D62 0.93228 -0.00013 0.00000 0.02573 0.02579 0.95807 D63 -1.01339 -0.00007 0.00000 0.03058 0.03053 -0.98285 D64 -3.12813 -0.00037 0.00000 0.03264 0.03267 -3.09546 D65 3.05821 0.00012 0.00000 0.02468 0.02479 3.08300 D66 1.11254 0.00018 0.00000 0.02952 0.02954 1.14208 D67 -1.00219 -0.00012 0.00000 0.03159 0.03167 -0.97052 D68 0.08120 -0.00057 0.00000 -0.02924 -0.02922 0.05198 D69 -1.84322 0.00042 0.00000 0.01281 0.01284 -1.83038 D70 1.79998 0.00031 0.00000 0.00504 0.00493 1.80491 D71 1.93347 -0.00071 0.00000 -0.04051 -0.04047 1.89300 D72 0.00905 0.00028 0.00000 0.00154 0.00158 0.01063 D73 -2.63094 0.00017 0.00000 -0.00623 -0.00632 -2.63726 D74 -1.68332 -0.00084 0.00000 -0.04828 -0.04813 -1.73144 D75 2.67544 0.00016 0.00000 -0.00623 -0.00607 2.66937 D76 0.03546 0.00005 0.00000 -0.01400 -0.01398 0.02148 D77 1.93653 -0.00045 0.00000 -0.00078 -0.00090 1.93564 D78 -1.24869 0.00045 0.00000 0.03692 0.03690 -1.21179 D79 -0.02528 -0.00023 0.00000 0.00762 0.00760 -0.01768 D80 3.07268 0.00067 0.00000 0.04533 0.04540 3.11808 D81 -2.71969 0.00007 0.00000 0.01316 0.01300 -2.70669 D82 0.37827 0.00097 0.00000 0.05086 0.05080 0.42907 D83 -0.61285 -0.00050 0.00000 -0.02081 -0.02055 -0.63340 D84 1.32688 -0.00049 0.00000 -0.01362 -0.01346 1.31342 D85 -2.35073 -0.00071 0.00000 -0.02103 -0.02070 -2.37143 D86 -1.95736 0.00008 0.00000 0.00263 0.00252 -1.95485 D87 1.19221 0.00033 0.00000 0.01035 0.01034 1.20254 D88 0.01000 -0.00026 0.00000 -0.01025 -0.01029 -0.00029 D89 -3.12361 -0.00001 0.00000 -0.00253 -0.00247 -3.12609 D90 2.68635 -0.00052 0.00000 -0.00376 -0.00394 2.68241 D91 -0.44726 -0.00027 0.00000 0.00396 0.00388 -0.44338 D92 0.75870 0.00052 0.00000 -0.03306 -0.03286 0.72584 D93 -1.13732 0.00001 0.00000 -0.05508 -0.05473 -1.19205 D94 2.56630 -0.00009 0.00000 -0.06360 -0.06324 2.50306 D95 -0.02588 0.00012 0.00000 0.01506 0.01507 -0.01081 D96 3.10938 -0.00007 0.00000 0.00895 0.00889 3.11828 D97 0.03153 0.00005 0.00000 -0.01409 -0.01408 0.01745 D98 -3.07547 -0.00068 0.00000 -0.04405 -0.04406 -3.11952 D99 0.22085 0.00003 0.00000 0.04453 0.04438 0.26524 D100 -0.50959 0.00040 0.00000 0.06197 0.06152 -0.44808 Item Value Threshold Converged? Maximum Force 0.008094 0.000450 NO RMS Force 0.001107 0.000300 NO Maximum Displacement 0.149800 0.001800 NO RMS Displacement 0.026021 0.001200 NO Predicted change in Energy=-6.612898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.385384 -0.777828 -0.549131 2 6 0 2.367921 0.742538 -0.602568 3 6 0 1.320471 1.358861 0.262341 4 6 0 0.892267 0.712520 1.419278 5 6 0 0.865077 -0.683460 1.425284 6 6 0 1.285727 -1.354159 0.276847 7 6 0 -0.301878 -0.679781 -1.026495 8 6 0 -0.321860 0.728138 -0.993182 9 6 0 -1.491679 1.126302 -0.161279 10 6 0 -1.466667 -1.151768 -0.228539 11 8 0 -2.151609 -0.034207 0.288657 12 8 0 -1.930235 -2.245574 0.051719 13 8 0 -1.979696 2.191143 0.181566 14 1 0 3.359268 -1.118277 -0.097883 15 1 0 2.350593 -1.198290 -1.588851 16 1 0 3.366966 1.134859 -0.263800 17 1 0 2.236929 1.082992 -1.664733 18 1 0 1.189453 2.449010 0.162884 19 1 0 0.436107 1.281275 2.243758 20 1 0 0.377452 -1.226714 2.248986 21 1 0 1.111884 -2.438227 0.176393 22 1 0 0.118098 -1.297981 -1.823947 23 1 0 0.061654 1.399144 -1.766251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521405 0.000000 3 C 2.521501 1.491669 0.000000 4 C 2.885338 2.503262 1.392702 0.000000 5 C 2.493703 2.898999 2.393929 1.396258 0.000000 6 C 1.491188 2.518066 2.713282 2.393977 1.394880 7 C 2.731092 3.054592 2.906747 3.057171 2.715330 8 C 3.129582 2.718034 2.161343 2.700799 3.041448 9 C 4.336791 3.903655 2.853371 2.890082 3.368490 10 C 3.883414 4.293292 3.783168 3.428621 2.896803 11 O 4.673239 4.671591 3.741212 3.331829 3.288441 12 O 4.597811 5.275514 4.858333 4.311271 3.484344 13 O 5.329412 4.649204 3.404456 3.459252 4.231183 14 H 1.126047 2.167974 3.228417 3.426324 2.954674 15 H 1.122059 2.177123 3.320706 3.850552 3.399532 16 H 2.168706 1.125509 2.124887 3.022459 3.524023 17 H 2.174686 1.123059 2.151654 3.384744 3.814517 18 H 3.514214 2.210600 1.102489 2.163849 3.392822 19 H 3.979927 3.481913 2.171205 1.100604 2.171198 20 H 3.473147 3.996409 3.394295 2.171193 1.100631 21 H 2.214749 3.507375 3.803785 3.394143 2.167914 22 H 2.652602 3.273711 3.585682 3.893580 3.390149 23 H 3.408857 2.665362 2.387767 3.362881 3.894692 6 7 8 9 10 6 C 0.000000 7 C 2.161938 0.000000 8 C 2.921176 1.408455 0.000000 9 C 3.749484 2.329413 1.489656 0.000000 10 C 2.805717 1.488704 2.330087 2.279200 0.000000 11 O 3.682077 2.359639 2.360564 1.408805 1.409106 12 O 3.344804 2.503158 3.538594 3.406941 1.220595 13 O 4.820916 3.537894 2.503765 1.220487 3.406822 14 H 2.120292 3.802445 4.214441 5.345451 4.827820 15 H 2.153848 2.760560 3.347827 4.712191 4.052664 16 H 3.289235 4.163536 3.782176 4.859734 5.347327 17 H 3.257948 3.155988 2.669139 4.020544 4.557788 18 H 3.806094 3.664427 2.565533 3.007176 4.491523 19 H 3.396485 3.883931 3.370201 3.086192 3.956323 20 H 2.174981 3.389602 3.849953 3.852235 3.089421 21 H 1.102504 2.556912 3.667342 4.427012 2.909961 22 H 2.404131 1.092923 2.233583 3.351566 2.253483 23 H 3.640506 2.236364 1.093146 2.250161 3.347757 11 12 13 14 15 11 O 0.000000 12 O 2.235014 0.000000 13 O 2.234548 4.438892 0.000000 14 H 5.629777 5.410363 6.287678 0.000000 15 H 5.014972 4.702527 5.777026 1.801892 0.000000 16 H 5.668032 6.291837 5.468169 2.259250 2.869208 17 H 4.931849 5.602751 4.734633 2.925790 2.285372 18 H 4.164718 5.637724 3.179678 4.183496 4.209467 19 H 3.499883 4.779463 3.304028 4.448147 4.949989 20 H 3.414837 3.345367 4.638116 3.796154 4.315448 21 H 4.054911 3.050762 5.566773 2.620731 2.487555 22 H 3.348401 2.934574 4.538371 3.676516 2.247051 23 H 3.343004 4.533939 2.930591 4.471590 3.466608 16 17 18 19 20 16 H 0.000000 17 H 1.800634 0.000000 18 H 2.578878 2.510656 0.000000 19 H 3.859951 4.307967 2.502234 0.000000 20 H 4.563805 4.910152 4.303733 2.508680 0.000000 21 H 4.248071 4.129704 4.887872 4.308755 2.510538 22 H 4.348322 3.191211 4.374385 4.826999 4.081804 23 H 3.640369 2.200473 2.468949 4.029179 4.808013 21 22 23 21 H 0.000000 22 H 2.507814 0.000000 23 H 4.427445 2.698333 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404936 0.791252 -0.470492 2 6 0 -2.393157 -0.727286 -0.563100 3 6 0 -1.323858 -1.367645 0.256421 4 6 0 -0.861991 -0.751940 1.417113 5 6 0 -0.830791 0.643373 1.457915 6 6 0 -1.281236 1.344043 0.339053 7 6 0 0.267792 0.699910 -1.024611 8 6 0 0.284802 -0.708439 -1.027737 9 6 0 1.476111 -1.130119 -0.239039 10 6 0 1.455534 1.148972 -0.247534 11 8 0 2.151451 0.017164 0.221817 12 8 0 1.929705 2.234310 0.047516 13 8 0 1.970495 -2.204367 0.062894 14 1 0 -3.365005 1.122066 0.016142 15 1 0 -2.397796 1.238055 -1.499730 16 1 0 -3.383515 -1.126078 -0.206832 17 1 0 -2.292577 -1.040773 -1.636818 18 1 0 -1.198656 -2.455165 0.125631 19 1 0 -0.384741 -1.342499 2.213858 20 1 0 -0.319040 1.164412 2.281333 21 1 0 -1.107250 2.429964 0.261456 22 1 0 -0.172403 1.339134 -1.794093 23 1 0 -0.121829 -1.358695 -1.806701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573866 0.8586162 0.6516394 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 468.6859697879 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003752 -0.002893 -0.000500 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) = -0.513863705572E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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 -0.000671183 -0.000899829 0.000555732 2 6 -0.000373722 0.001045973 0.000070844 3 6 0.000492058 0.000279442 -0.000687050 4 6 0.000144080 0.000400125 0.000129420 5 6 0.000539418 -0.001612950 -0.001213160 6 6 -0.000109617 0.000552236 0.000937609 7 6 -0.000005366 -0.000203868 0.000158954 8 6 0.000385932 0.000277895 0.000229300 9 6 -0.000194707 0.000050432 -0.000458883 10 6 0.000197573 0.000054568 0.000234637 11 8 -0.000110399 -0.000021828 -0.000145297 12 8 -0.000042400 -0.000055443 -0.000031330 13 8 0.000093999 0.000078695 0.000172877 14 1 0.000068134 -0.000316306 -0.000042860 15 1 -0.000086631 -0.000075396 -0.000036797 16 1 0.000030307 0.000117998 0.000296853 17 1 0.000255418 0.000391278 0.000184114 18 1 -0.000048800 -0.000029148 -0.000149701 19 1 -0.000076381 0.000034835 0.000052038 20 1 0.000035013 -0.000075221 -0.000156126 21 1 0.000176735 0.000205953 0.000063776 22 1 -0.000287858 -0.000073657 0.000057767 23 1 -0.000411603 -0.000125786 -0.000222715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612950 RMS 0.000400785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001608616 RMS 0.000202392 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 6 11 12 13 15 19 20 21 22 23 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07101 0.00054 0.00702 0.00864 0.01179 Eigenvalues --- 0.01302 0.01659 0.01717 0.01994 0.02057 Eigenvalues --- 0.02408 0.02965 0.03283 0.03408 0.03447 Eigenvalues --- 0.03554 0.03836 0.04402 0.04609 0.04778 Eigenvalues --- 0.05499 0.05803 0.06092 0.06950 0.07064 Eigenvalues --- 0.07321 0.07512 0.08036 0.08849 0.09150 Eigenvalues --- 0.09264 0.10798 0.11350 0.14070 0.15672 Eigenvalues --- 0.15825 0.17306 0.21467 0.22213 0.24014 Eigenvalues --- 0.24386 0.24998 0.28670 0.30308 0.30754 Eigenvalues --- 0.31032 0.32516 0.32743 0.32791 0.32905 Eigenvalues --- 0.33356 0.33376 0.34135 0.34759 0.34818 Eigenvalues --- 0.35779 0.38851 0.43024 0.44746 0.57946 Eigenvalues --- 0.63668 0.99591 1.056961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 R13 D75 D73 1 0.54062 0.53952 -0.13680 0.13531 -0.13416 R17 R8 D81 R11 D82 1 -0.13266 -0.12450 -0.11931 0.11911 -0.11821 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.07270 0.01348 0.00029 -0.07101 2 R2 -0.04108 -0.03353 0.00052 0.00054 3 R3 0.05617 0.00679 0.00002 0.00702 4 R4 0.05393 0.00619 0.00024 0.00864 5 R5 -0.04206 -0.03598 0.00004 0.01179 6 R6 0.05516 0.00612 -0.00008 0.01302 7 R7 0.05471 0.00635 0.00006 0.01659 8 R8 0.01656 -0.12450 0.00000 0.01717 9 R9 -0.30401 0.53952 -0.00004 0.01994 10 R10 0.03277 -0.00315 -0.00003 0.02057 11 R11 -0.02380 0.11911 -0.00002 0.02408 12 R12 0.02747 0.00301 0.00002 0.02965 13 R13 0.02246 -0.13680 0.00003 0.03283 14 R14 0.02751 0.00227 -0.00007 0.03408 15 R15 -0.30427 0.54062 -0.00002 0.03447 16 R16 0.03281 -0.00441 -0.00006 0.03554 17 R17 0.04685 -0.13266 -0.00022 0.03836 18 R18 0.02101 -0.00280 -0.00002 0.04402 19 R19 0.02630 -0.00633 0.00000 0.04609 20 R20 0.02298 -0.00224 0.00000 0.04778 21 R21 0.02734 -0.00586 0.00002 0.05499 22 R22 0.01901 -0.01035 -0.00001 0.05803 23 R23 0.03808 -0.00694 -0.00005 0.06092 24 R24 0.01938 -0.00999 -0.00006 0.06950 25 R25 0.03828 -0.00736 0.00014 0.07064 26 R26 -0.18260 0.04209 -0.00002 0.07321 27 R27 -0.26596 0.04433 -0.00009 0.07512 28 A1 0.00615 0.02022 0.00024 0.08036 29 A2 -0.00390 -0.00866 0.00018 0.08849 30 A3 -0.02117 0.00007 -0.00009 0.09150 31 A4 0.01066 -0.02617 -0.00009 0.09264 32 A5 -0.00693 0.00862 -0.00021 0.10798 33 A6 0.01685 0.00416 0.00001 0.11350 34 A7 0.01255 0.01597 -0.00024 0.14070 35 A8 -0.00317 -0.00961 0.00009 0.15672 36 A9 -0.02485 0.00226 -0.00008 0.15825 37 A10 0.01568 -0.02675 0.00025 0.17306 38 A11 -0.01454 0.01213 -0.00017 0.21467 39 A12 0.01560 0.00460 -0.00002 0.22213 40 A13 0.00373 0.02052 0.00000 0.24014 41 A14 0.01580 -0.06204 0.00026 0.24386 42 A15 -0.01191 0.00098 -0.00001 0.24998 43 A16 -0.03367 -0.02747 0.00081 0.28670 44 A17 0.01096 0.02521 0.00003 0.30308 45 A18 0.01163 -0.03386 0.00021 0.30754 46 A19 -0.00926 0.01812 -0.00004 0.31032 47 A20 0.00798 0.01333 -0.00007 0.32516 48 A21 0.01665 -0.03077 0.00002 0.32743 49 A22 -0.01013 0.01777 0.00010 0.32791 50 A23 0.01568 -0.02861 -0.00001 0.32905 51 A24 0.00989 0.01183 -0.00004 0.33356 52 A25 -0.01187 0.02495 -0.00004 0.33376 53 A26 0.02539 -0.06143 0.00117 0.34135 54 A27 -0.00315 -0.00109 0.00035 0.34759 55 A28 -0.02099 -0.02945 0.00042 0.34818 56 A29 0.01307 0.02353 0.00071 0.35779 57 A30 0.00108 -0.02990 0.00043 0.38851 58 A31 0.01659 -0.01275 0.00178 0.43024 59 A32 0.03577 -0.02510 -0.00007 0.44746 60 A33 0.00937 -0.08540 0.00038 0.57946 61 A34 -0.01119 0.01590 0.00017 0.63668 62 A35 -0.02698 0.03604 -0.00002 0.99591 63 A36 0.01010 0.01051 0.00019 1.05696 64 A37 0.00366 -0.01656 0.000001000.00000 65 A38 0.07872 -0.02992 0.000001000.00000 66 A39 -0.00853 -0.07994 0.000001000.00000 67 A40 -0.01452 0.01696 0.000001000.00000 68 A41 -0.02221 0.03556 0.000001000.00000 69 A42 0.00399 0.01231 0.000001000.00000 70 A43 0.02735 -0.00737 0.000001000.00000 71 A44 0.07533 0.00875 0.000001000.00000 72 A45 -0.10300 -0.00126 0.000001000.00000 73 A46 0.02661 -0.00644 0.000001000.00000 74 A47 0.07588 0.00861 0.000001000.00000 75 A48 -0.10257 -0.00217 0.000001000.00000 76 A49 -0.02577 -0.01865 0.000001000.00000 77 A50 -0.05628 0.05950 0.000001000.00000 78 A51 -0.00110 0.06247 0.000001000.00000 79 A52 0.03709 0.06099 0.000001000.00000 80 A53 -0.01914 0.05111 0.000001000.00000 81 D1 0.07558 -0.00111 0.000001000.00000 82 D2 0.10154 -0.03151 0.000001000.00000 83 D3 0.10450 -0.03018 0.000001000.00000 84 D4 0.06084 0.02502 0.000001000.00000 85 D5 0.08680 -0.00538 0.000001000.00000 86 D6 0.08976 -0.00405 0.000001000.00000 87 D7 0.05478 0.02497 0.000001000.00000 88 D8 0.08074 -0.00542 0.000001000.00000 89 D9 0.08369 -0.00410 0.000001000.00000 90 D10 -0.06178 0.10868 0.000001000.00000 91 D11 -0.07356 0.04284 0.000001000.00000 92 D12 -0.05959 -0.02351 0.000001000.00000 93 D13 -0.05553 0.09235 0.000001000.00000 94 D14 -0.06731 0.02651 0.000001000.00000 95 D15 -0.05334 -0.03985 0.000001000.00000 96 D16 -0.03319 0.08718 0.000001000.00000 97 D17 -0.04497 0.02133 0.000001000.00000 98 D18 -0.03100 -0.04502 0.000001000.00000 99 D19 0.02384 0.02798 0.000001000.00000 100 D20 0.01165 0.06009 0.000001000.00000 101 D21 0.03009 0.03587 0.000001000.00000 102 D22 -0.05024 -0.10887 0.000001000.00000 103 D23 -0.02103 -0.04257 0.000001000.00000 104 D24 -0.04017 0.02740 0.000001000.00000 105 D25 -0.06523 -0.08809 0.000001000.00000 106 D26 -0.03603 -0.02179 0.000001000.00000 107 D27 -0.05516 0.04818 0.000001000.00000 108 D28 -0.08480 -0.08511 0.000001000.00000 109 D29 -0.05559 -0.01881 0.000001000.00000 110 D30 -0.07473 0.05117 0.000001000.00000 111 D31 0.09477 -0.02842 0.000001000.00000 112 D32 0.10647 -0.05887 0.000001000.00000 113 D33 0.08677 -0.03603 0.000001000.00000 114 D34 0.00929 0.11576 0.000001000.00000 115 D35 -0.09477 0.11421 0.000001000.00000 116 D36 0.00809 0.03016 0.000001000.00000 117 D37 -0.09598 0.02861 0.000001000.00000 118 D38 0.00384 -0.02033 0.000001000.00000 119 D39 -0.10023 -0.02187 0.000001000.00000 120 D40 -0.06112 0.00900 0.000001000.00000 121 D41 -0.04345 0.00974 0.000001000.00000 122 D42 -0.03511 0.00328 0.000001000.00000 123 D43 -0.06242 0.00363 0.000001000.00000 124 D44 -0.04474 0.00438 0.000001000.00000 125 D45 -0.03641 -0.00208 0.000001000.00000 126 D46 -0.06819 -0.00820 0.000001000.00000 127 D47 -0.05052 -0.00745 0.000001000.00000 128 D48 -0.04218 -0.01391 0.000001000.00000 129 D49 0.01384 -0.00158 0.000001000.00000 130 D50 -0.09106 -0.00951 0.000001000.00000 131 D51 0.11672 0.00437 0.000001000.00000 132 D52 0.01182 -0.00356 0.000001000.00000 133 D53 0.00836 -0.11209 0.000001000.00000 134 D54 -0.00616 -0.02823 0.000001000.00000 135 D55 0.00216 0.01930 0.000001000.00000 136 D56 0.11434 -0.10813 0.000001000.00000 137 D57 0.09982 -0.02427 0.000001000.00000 138 D58 0.10814 0.02326 0.000001000.00000 139 D59 -0.01441 -0.00833 0.000001000.00000 140 D60 -0.02159 -0.01174 0.000001000.00000 141 D61 -0.03595 -0.00619 0.000001000.00000 142 D62 -0.02522 -0.00015 0.000001000.00000 143 D63 -0.03241 -0.00356 0.000001000.00000 144 D64 -0.04677 0.00199 0.000001000.00000 145 D65 -0.01646 0.01021 0.000001000.00000 146 D66 -0.02364 0.00680 0.000001000.00000 147 D67 -0.03801 0.01235 0.000001000.00000 148 D68 0.05242 -0.00453 0.000001000.00000 149 D69 -0.03174 0.02900 0.000001000.00000 150 D70 0.03414 -0.10735 0.000001000.00000 151 D71 0.09480 -0.03134 0.000001000.00000 152 D72 0.01064 0.00219 0.000001000.00000 153 D73 0.07652 -0.13416 0.000001000.00000 154 D74 0.03964 0.10179 0.000001000.00000 155 D75 -0.04453 0.13531 0.000001000.00000 156 D76 0.02136 -0.00103 0.000001000.00000 157 D77 0.11734 -0.00523 0.000001000.00000 158 D78 0.09998 -0.00413 0.000001000.00000 159 D79 0.08853 0.01386 0.000001000.00000 160 D80 0.07118 0.01496 0.000001000.00000 161 D81 0.15217 -0.11931 0.000001000.00000 162 D82 0.13481 -0.11821 0.000001000.00000 163 D83 0.01466 0.01214 0.000001000.00000 164 D84 0.03570 -0.06051 0.000001000.00000 165 D85 -0.03356 0.09200 0.000001000.00000 166 D86 -0.13820 0.00713 0.000001000.00000 167 D87 -0.10972 -0.00335 0.000001000.00000 168 D88 -0.10689 -0.01758 0.000001000.00000 169 D89 -0.07841 -0.02806 0.000001000.00000 170 D90 -0.17659 0.11692 0.000001000.00000 171 D91 -0.14811 0.10645 0.000001000.00000 172 D92 0.08059 -0.01883 0.000001000.00000 173 D93 0.08760 0.05536 0.000001000.00000 174 D94 0.16744 -0.09993 0.000001000.00000 175 D95 0.16258 0.02635 0.000001000.00000 176 D96 0.14160 0.03476 0.000001000.00000 177 D97 -0.15568 -0.02528 0.000001000.00000 178 D98 -0.14253 -0.02620 0.000001000.00000 179 D99 -0.07516 0.05347 0.000001000.00000 180 D100 -0.10318 -0.05746 0.000001000.00000 RFO step: Lambda0=1.202344031D-06 Lambda=-3.34711439D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04585037 RMS(Int)= 0.00173092 Iteration 2 RMS(Cart)= 0.00189521 RMS(Int)= 0.00054661 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00054661 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87504 0.00121 0.00000 0.00895 0.00888 2.88392 R2 2.81794 -0.00055 0.00000 -0.00459 -0.00456 2.81337 R3 2.12792 0.00014 0.00000 0.00019 0.00019 2.12811 R4 2.12038 0.00007 0.00000 0.00020 0.00036 2.12075 R5 2.81885 -0.00075 0.00000 -0.00600 -0.00644 2.81241 R6 2.12690 0.00016 0.00000 0.00179 0.00179 2.12869 R7 2.12227 0.00001 0.00000 -0.00215 -0.00177 2.12050 R8 2.63183 0.00026 0.00000 0.00559 0.00584 2.63766 R9 4.08435 0.00000 0.00000 0.00002 -0.00018 4.08417 R10 2.08340 -0.00001 0.00000 -0.00037 -0.00037 2.08303 R11 2.63855 0.00088 0.00000 0.00343 0.00406 2.64260 R12 2.07984 0.00009 0.00000 0.00058 0.00058 2.08042 R13 2.63594 -0.00161 0.00000 -0.00987 -0.00953 2.62641 R14 2.07989 -0.00010 0.00000 -0.00061 -0.00061 2.07928 R15 4.08547 0.00013 0.00000 -0.00033 -0.00077 4.08470 R16 2.08343 -0.00024 0.00000 -0.00176 -0.00176 2.08168 R17 2.66159 0.00036 0.00000 0.00161 0.00104 2.66263 R18 2.81324 -0.00004 0.00000 0.00192 0.00190 2.81514 R19 2.06532 -0.00013 0.00000 -0.00011 -0.00027 2.06506 R20 2.81504 -0.00004 0.00000 -0.00069 -0.00068 2.81436 R21 2.06575 0.00000 0.00000 -0.00116 -0.00146 2.06429 R22 2.66225 0.00007 0.00000 0.00048 0.00050 2.66275 R23 2.30639 0.00008 0.00000 0.00009 0.00009 2.30648 R24 2.66282 0.00002 0.00000 -0.00038 -0.00037 2.66245 R25 2.30659 0.00006 0.00000 -0.00017 -0.00017 2.30642 R26 4.24631 -0.00004 0.00000 -0.02402 -0.02401 4.22231 R27 4.15829 0.00018 0.00000 0.08211 0.08257 4.24086 A1 1.97928 0.00009 0.00000 0.00549 0.00423 1.98351 A2 1.90301 0.00015 0.00000 0.00293 0.00307 1.90608 A3 1.91938 -0.00005 0.00000 0.00005 0.00086 1.92024 A4 1.87440 -0.00016 0.00000 0.00002 0.00061 1.87502 A5 1.92364 0.00001 0.00000 -0.00406 -0.00423 1.91941 A6 1.85965 -0.00003 0.00000 -0.00499 -0.00509 1.85455 A7 1.98296 -0.00011 0.00000 -0.00132 -0.00255 1.98041 A8 1.90453 0.00013 0.00000 0.00099 0.00088 1.90541 A9 1.91506 0.00012 0.00000 0.00593 0.00736 1.92242 A10 1.88048 -0.00008 0.00000 -0.00762 -0.00678 1.87369 A11 1.91902 -0.00005 0.00000 0.00335 0.00247 1.92150 A12 1.85723 0.00001 0.00000 -0.00165 -0.00170 1.85553 A13 2.10113 -0.00023 0.00000 -0.01143 -0.01151 2.08961 A14 1.64705 0.00018 0.00000 0.01188 0.01057 1.65762 A15 2.02605 0.00000 0.00000 0.00333 0.00338 2.02944 A16 1.68454 -0.00015 0.00000 0.00383 0.00439 1.68893 A17 2.09128 0.00023 0.00000 0.00539 0.00554 2.09681 A18 1.71717 -0.00003 0.00000 -0.00895 -0.00851 1.70865 A19 2.06412 -0.00006 0.00000 -0.00041 -0.00089 2.06323 A20 2.10587 0.00004 0.00000 0.00156 0.00181 2.10769 A21 2.10061 0.00002 0.00000 -0.00062 -0.00041 2.10020 A22 2.06158 0.00022 0.00000 0.00259 0.00220 2.06378 A23 2.10056 0.00003 0.00000 0.00095 0.00115 2.10171 A24 2.10883 -0.00026 0.00000 -0.00366 -0.00348 2.10534 A25 2.08586 0.00004 0.00000 0.00908 0.00890 2.09476 A26 1.65795 0.00001 0.00000 -0.00188 -0.00317 1.65478 A27 2.03291 0.00001 0.00000 -0.00400 -0.00380 2.02911 A28 1.69603 0.00001 0.00000 -0.00928 -0.00866 1.68737 A29 2.09469 -0.00007 0.00000 -0.00202 -0.00193 2.09276 A30 1.70722 0.00005 0.00000 0.00374 0.00403 1.71125 A31 1.88386 0.00009 0.00000 -0.00665 -0.00761 1.87625 A32 1.72392 0.00000 0.00000 0.02129 0.02217 1.74609 A33 1.55204 -0.00004 0.00000 -0.00175 -0.00185 1.55019 A34 1.86831 0.00000 0.00000 -0.00140 -0.00138 1.86693 A35 2.19955 0.00002 0.00000 0.00316 0.00315 2.20269 A36 2.10880 -0.00006 0.00000 -0.00751 -0.00742 2.10138 A37 1.86990 -0.00004 0.00000 0.01039 0.00973 1.87963 A38 1.76635 0.00014 0.00000 -0.02946 -0.02883 1.73753 A39 1.53588 -0.00002 0.00000 0.01744 0.01723 1.55311 A40 1.86663 -0.00007 0.00000 0.00046 0.00052 1.86715 A41 2.20420 0.00014 0.00000 -0.00146 -0.00197 2.20223 A42 2.10177 -0.00010 0.00000 -0.00004 0.00055 2.10233 A43 1.90290 0.00002 0.00000 0.00078 0.00070 1.90360 A44 2.35192 -0.00003 0.00000 -0.00009 -0.00006 2.35186 A45 2.02827 0.00001 0.00000 -0.00061 -0.00057 2.02770 A46 1.90245 -0.00002 0.00000 0.00114 0.00102 1.90347 A47 2.35229 0.00000 0.00000 -0.00046 -0.00040 2.35188 A48 2.02844 0.00002 0.00000 -0.00067 -0.00061 2.02783 A49 1.88431 0.00006 0.00000 -0.00057 -0.00069 1.88361 A50 1.71568 -0.00003 0.00000 0.03694 0.03542 1.75110 A51 1.77470 -0.00002 0.00000 -0.03675 -0.03867 1.73602 A52 1.85495 -0.00004 0.00000 -0.04138 -0.04333 1.81162 A53 1.79877 -0.00007 0.00000 0.03093 0.02799 1.82676 D1 0.07623 -0.00010 0.00000 -0.09367 -0.09378 -0.01755 D2 2.17480 -0.00018 0.00000 -0.10354 -0.10344 2.07136 D3 -2.07978 -0.00004 0.00000 -0.10162 -0.10081 -2.18060 D4 -2.01117 -0.00005 0.00000 -0.09925 -0.09945 -2.11063 D5 0.08739 -0.00013 0.00000 -0.10913 -0.10911 -0.02172 D6 2.11599 0.00001 0.00000 -0.10721 -0.10649 2.00951 D7 2.23893 -0.00007 0.00000 -0.09495 -0.09558 2.14336 D8 -1.94568 -0.00015 0.00000 -0.10483 -0.10524 -2.05092 D9 0.08292 0.00000 0.00000 -0.10291 -0.10261 -0.01969 D10 -0.61849 -0.00008 0.00000 0.06724 0.06762 -0.55087 D11 1.14707 -0.00005 0.00000 0.05712 0.05735 1.20442 D12 2.91518 0.00001 0.00000 0.05962 0.05954 2.97472 D13 1.48518 0.00005 0.00000 0.07432 0.07454 1.55972 D14 -3.03245 0.00007 0.00000 0.06420 0.06428 -2.96817 D15 -1.26434 0.00014 0.00000 0.06670 0.06647 -1.19787 D16 -2.77887 -0.00008 0.00000 0.06627 0.06663 -2.71223 D17 -1.01331 -0.00006 0.00000 0.05615 0.05637 -0.95694 D18 0.75480 0.00001 0.00000 0.05865 0.05856 0.81336 D19 -1.54923 -0.00001 0.00000 -0.06958 -0.06913 -1.61836 D20 0.64548 0.00008 0.00000 -0.06540 -0.06610 0.57937 D21 2.67387 -0.00013 0.00000 -0.07024 -0.07033 2.60354 D22 0.50419 0.00000 0.00000 0.07155 0.07107 0.57525 D23 -1.24430 0.00010 0.00000 0.06190 0.06174 -1.18256 D24 -3.01673 0.00004 0.00000 0.06528 0.06525 -2.95147 D25 -1.60792 -0.00004 0.00000 0.07650 0.07628 -1.53164 D26 2.92677 0.00007 0.00000 0.06685 0.06695 2.99373 D27 1.15435 0.00001 0.00000 0.07023 0.07047 1.22482 D28 2.65804 0.00002 0.00000 0.08092 0.08077 2.73881 D29 0.90955 0.00013 0.00000 0.07127 0.07143 0.98099 D30 -0.86287 0.00007 0.00000 0.07465 0.07495 -0.78792 D31 1.66663 -0.00022 0.00000 -0.07680 -0.07669 1.58993 D32 -0.52645 -0.00012 0.00000 -0.08165 -0.08042 -0.60687 D33 -2.55831 0.00000 0.00000 -0.07346 -0.07274 -2.63106 D34 -0.57775 -0.00005 0.00000 -0.01339 -0.01290 -0.59065 D35 2.73302 -0.00001 0.00000 -0.01688 -0.01635 2.71667 D36 1.14956 0.00002 0.00000 0.00057 -0.00028 1.14928 D37 -1.82285 0.00006 0.00000 -0.00292 -0.00373 -1.82658 D38 2.95725 -0.00005 0.00000 -0.00626 -0.00620 2.95105 D39 -0.01516 -0.00001 0.00000 -0.00975 -0.00965 -0.02481 D40 1.06800 0.00004 0.00000 0.04855 0.04871 1.11671 D41 3.02006 0.00001 0.00000 0.04044 0.04059 3.06065 D42 -1.15760 -0.00009 0.00000 0.04179 0.04230 -1.11530 D43 -1.04885 0.00027 0.00000 0.05745 0.05778 -0.99108 D44 0.90320 0.00024 0.00000 0.04934 0.04966 0.95286 D45 3.00873 0.00014 0.00000 0.05069 0.05137 3.06010 D46 3.11342 0.00007 0.00000 0.05295 0.05291 -3.11686 D47 -1.21771 0.00004 0.00000 0.04484 0.04479 -1.17292 D48 0.88782 -0.00006 0.00000 0.04619 0.04650 0.93433 D49 0.01462 -0.00001 0.00000 -0.01803 -0.01813 -0.00351 D50 -2.96107 0.00005 0.00000 -0.01685 -0.01687 -2.97795 D51 2.98756 -0.00005 0.00000 -0.01433 -0.01448 2.97308 D52 0.01187 0.00001 0.00000 -0.01316 -0.01322 -0.00135 D53 0.59571 0.00007 0.00000 -0.00825 -0.00880 0.58692 D54 -1.14801 0.00005 0.00000 -0.00257 -0.00184 -1.14985 D55 -2.95195 0.00000 0.00000 -0.00068 -0.00073 -2.95268 D56 -2.71260 0.00004 0.00000 -0.00897 -0.00960 -2.72220 D57 1.82686 0.00001 0.00000 -0.00329 -0.00264 1.82422 D58 0.02292 -0.00003 0.00000 -0.00140 -0.00153 0.02139 D59 -1.14719 0.00009 0.00000 0.05141 0.05147 -1.09571 D60 -3.08811 0.00006 0.00000 0.04620 0.04625 -3.04186 D61 1.08247 0.00012 0.00000 0.05260 0.05244 1.13491 D62 0.95807 0.00014 0.00000 0.05869 0.05846 1.01653 D63 -0.98285 0.00010 0.00000 0.05348 0.05323 -0.92962 D64 -3.09546 0.00017 0.00000 0.05988 0.05943 -3.03604 D65 3.08300 0.00007 0.00000 0.05524 0.05532 3.13832 D66 1.14208 0.00004 0.00000 0.05003 0.05009 1.19218 D67 -0.97052 0.00010 0.00000 0.05644 0.05629 -0.91424 D68 0.05198 0.00003 0.00000 -0.06450 -0.06472 -0.01273 D69 -1.83038 -0.00009 0.00000 -0.03585 -0.03648 -1.86687 D70 1.80491 0.00003 0.00000 -0.03381 -0.03494 1.76997 D71 1.89300 0.00007 0.00000 -0.04380 -0.04344 1.84957 D72 0.01063 -0.00005 0.00000 -0.01515 -0.01520 -0.00457 D73 -2.63726 0.00007 0.00000 -0.01311 -0.01366 -2.65092 D74 -1.73144 -0.00001 0.00000 -0.05830 -0.05758 -1.78902 D75 2.66937 -0.00013 0.00000 -0.02964 -0.02935 2.64003 D76 0.02148 -0.00001 0.00000 -0.02761 -0.02781 -0.00632 D77 1.93564 0.00016 0.00000 0.02273 0.02223 1.95787 D78 -1.21179 0.00004 0.00000 0.02522 0.02484 -1.18695 D79 -0.01768 0.00006 0.00000 0.02199 0.02214 0.00446 D80 3.11808 -0.00006 0.00000 0.02448 0.02475 -3.14035 D81 -2.70669 0.00011 0.00000 0.03215 0.03191 -2.67478 D82 0.42907 -0.00001 0.00000 0.03464 0.03452 0.46359 D83 -0.63340 0.00003 0.00000 -0.05297 -0.05187 -0.68527 D84 1.31342 0.00013 0.00000 -0.06190 -0.06211 1.25131 D85 -2.37143 0.00006 0.00000 -0.07616 -0.07595 -2.44738 D86 -1.95485 0.00002 0.00000 0.00407 0.00437 -1.95048 D87 1.20254 -0.00007 0.00000 -0.00265 -0.00242 1.20013 D88 -0.00029 0.00002 0.00000 0.00360 0.00356 0.00327 D89 -3.12609 -0.00007 0.00000 -0.00313 -0.00322 -3.12931 D90 2.68241 -0.00001 0.00000 0.00121 0.00127 2.68368 D91 -0.44338 -0.00010 0.00000 -0.00552 -0.00552 -0.44890 D92 0.72584 -0.00020 0.00000 -0.06148 -0.06253 0.66330 D93 -1.19205 -0.00017 0.00000 -0.08765 -0.08766 -1.27971 D94 2.50306 -0.00006 0.00000 -0.08541 -0.08579 2.41727 D95 -0.01081 0.00002 0.00000 0.01022 0.01035 -0.00046 D96 3.11828 0.00009 0.00000 0.01554 0.01572 3.13400 D97 0.01745 -0.00005 0.00000 -0.01967 -0.01985 -0.00240 D98 -3.11952 0.00005 0.00000 -0.02164 -0.02192 -3.14144 D99 0.26524 0.00006 0.00000 0.10274 0.10291 0.36815 D100 -0.44808 0.00012 0.00000 0.12351 0.12280 -0.32527 Item Value Threshold Converged? Maximum Force 0.001609 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.209557 0.001800 NO RMS Displacement 0.045822 0.001200 NO Predicted change in Energy=-2.237203D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.375826 -0.757877 -0.578744 2 6 0 2.380012 0.768184 -0.568248 3 6 0 1.298370 1.358134 0.266576 4 6 0 0.872697 0.694104 1.418140 5 6 0 0.880092 -0.704279 1.415866 6 6 0 1.306741 -1.357918 0.265919 7 6 0 -0.315328 -0.710604 -1.007698 8 6 0 -0.310215 0.698358 -1.017228 9 6 0 -1.474906 1.143036 -0.202515 10 6 0 -1.479827 -1.135539 -0.181500 11 8 0 -2.155473 0.009511 0.284745 12 8 0 -1.947487 -2.211373 0.155412 13 8 0 -1.942769 2.226748 0.107938 14 1 0 3.363667 -1.133814 -0.190086 15 1 0 2.288764 -1.134637 -1.632271 16 1 0 3.361648 1.132582 -0.152908 17 1 0 2.315832 1.162065 -1.617006 18 1 0 1.139189 2.443943 0.163017 19 1 0 0.396446 1.246235 2.242970 20 1 0 0.411516 -1.265212 2.238345 21 1 0 1.158028 -2.444703 0.164679 22 1 0 0.072013 -1.362830 -1.794299 23 1 0 0.086790 1.336404 -1.810051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526103 0.000000 3 C 2.520512 1.488261 0.000000 4 C 2.890535 2.494640 1.395791 0.000000 5 C 2.493705 2.890436 2.397785 1.398405 0.000000 6 C 1.488774 2.523500 2.716064 2.393074 1.389839 7 C 2.725536 3.105606 2.916757 3.044552 2.702356 8 C 3.086698 2.728329 2.161250 2.707456 3.050273 9 C 4.310819 3.890331 2.820882 2.887785 3.402609 10 C 3.894418 4.321121 3.759994 3.382426 2.882148 11 O 4.676235 4.676944 3.707849 3.305006 3.317165 12 O 4.619813 5.303649 4.825902 4.241429 3.443150 13 O 5.294317 4.612058 3.359262 3.463016 4.274359 14 H 1.126149 2.174438 3.268607 3.483190 2.988600 15 H 1.122251 2.182017 3.286397 3.828126 3.385367 16 H 2.174170 1.126456 2.117535 2.975791 3.463125 17 H 2.183522 1.122120 2.149780 3.393190 3.839649 18 H 3.511572 2.209652 1.102291 2.169860 3.398245 19 H 3.987039 3.473617 2.175344 1.100912 2.173136 20 H 3.471584 3.985805 3.399459 2.173555 1.100309 21 H 2.209320 3.514694 3.806790 3.391856 2.161433 22 H 2.674154 3.372133 3.626955 3.897671 3.375180 23 H 3.337936 2.669048 2.404325 3.383994 3.898751 6 7 8 9 10 6 C 0.000000 7 C 2.161533 0.000000 8 C 2.913637 1.409003 0.000000 9 C 3.769850 2.330005 1.489296 0.000000 10 C 2.831006 1.489708 2.330152 2.278677 0.000000 11 O 3.722518 2.361167 2.361064 1.409068 1.408908 12 O 3.366096 2.503812 3.538683 3.406392 1.220506 13 O 4.840879 3.538537 2.503439 1.220536 3.406326 14 H 2.118751 3.792439 4.187890 5.347522 4.843501 15 H 2.148802 2.711308 3.239265 4.625712 4.038194 16 H 3.255863 4.200970 3.797127 4.836820 5.346500 17 H 3.303632 3.286510 2.733291 4.046090 4.663334 18 H 3.806943 3.665700 2.557502 2.942697 4.448665 19 H 3.393962 3.860399 3.380596 3.081072 3.882177 20 H 2.168060 3.372341 3.869788 3.913572 3.074027 21 H 1.101575 2.559755 3.664898 4.465316 2.965136 22 H 2.401890 1.092782 2.235717 3.347551 2.249663 23 H 3.613489 2.235109 1.092375 2.249546 3.349174 11 12 13 14 15 11 O 0.000000 12 O 2.234348 0.000000 13 O 2.234422 4.438377 0.000000 14 H 5.656285 5.430365 6.288121 0.000000 15 H 4.973456 4.722393 5.677421 1.798698 0.000000 16 H 5.647251 6.282039 5.422368 2.266702 2.912023 17 H 4.993757 5.718168 4.716425 2.899158 2.296913 18 H 4.098301 5.585660 3.090093 4.227687 4.165432 19 H 3.446218 4.669794 3.315373 4.515395 4.926146 20 H 3.468559 3.286142 4.719648 3.824884 4.303810 21 H 4.125151 3.114282 5.607193 2.590199 2.494768 22 H 3.341771 2.932537 4.534635 3.668915 2.234348 23 H 3.343136 4.537405 2.930956 4.411824 3.314565 16 17 18 19 20 16 H 0.000000 17 H 1.799495 0.000000 18 H 2.599769 2.489213 0.000000 19 H 3.813865 4.311675 2.512444 0.000000 20 H 4.491189 4.937796 4.312114 2.511496 0.000000 21 H 4.213522 4.186131 4.888683 4.303757 2.499714 22 H 4.443303 3.382493 4.411516 4.817885 4.048087 23 H 3.675916 2.244168 2.495432 4.065832 4.823211 21 22 23 21 H 0.000000 22 H 2.487464 0.000000 23 H 4.398168 2.699320 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400210 0.748542 -0.524027 2 6 0 -2.400557 -0.777330 -0.497505 3 6 0 -1.293005 -1.356334 0.310583 4 6 0 -0.834519 -0.679415 1.441868 5 6 0 -0.845206 0.718850 1.425241 6 6 0 -1.307661 1.359540 0.281867 7 6 0 0.276970 0.702140 -1.033045 8 6 0 0.274826 -0.706852 -1.027731 9 6 0 1.464452 -1.140637 -0.243751 10 6 0 1.464741 1.138038 -0.246646 11 8 0 2.156708 -0.000709 0.211020 12 8 0 1.939811 2.218278 0.064846 13 8 0 1.943916 -2.220098 0.063798 14 1 0 -3.376815 1.126564 -0.109835 15 1 0 -2.345654 1.114405 -1.583563 16 1 0 -3.368450 -1.139310 -0.049112 17 1 0 -2.366951 -1.182061 -1.543554 18 1 0 -1.134495 -2.442850 0.213616 19 1 0 -0.332471 -1.221914 2.257741 20 1 0 -0.353470 1.289311 2.227393 21 1 0 -1.164560 2.445498 0.164887 22 1 0 -0.135292 1.345307 -1.814422 23 1 0 -0.144304 -1.353968 -1.801587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578088 0.8606806 0.6522430 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 468.7855299096 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.011299 -0.000556 0.000177 Ang= 1.30 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) = -0.514396482208E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001338351 0.001980565 -0.001183202 2 6 0.001169584 -0.002359272 -0.000500108 3 6 -0.002221776 -0.001431977 0.002730405 4 6 0.000762741 0.000402198 -0.001399405 5 6 -0.000949330 0.003525628 0.002824718 6 6 0.000237970 -0.001308504 -0.002379378 7 6 -0.000387385 0.000286727 0.000215859 8 6 -0.000367299 -0.000462362 0.000585407 9 6 -0.000242712 -0.000041572 -0.000112398 10 6 0.000179315 0.000058559 0.000069470 11 8 0.000567952 0.000042953 -0.000007394 12 8 -0.000252820 -0.000244014 -0.000261839 13 8 -0.000076083 0.000229808 -0.000047909 14 1 0.000103857 0.000521189 0.000120668 15 1 -0.000011612 0.000360506 -0.000330127 16 1 0.000044418 -0.000470528 -0.000069414 17 1 -0.000089038 -0.000507260 -0.000276748 18 1 -0.000100786 -0.000014427 0.000404805 19 1 0.000037631 -0.000126790 -0.000381383 20 1 -0.000299050 0.000171676 0.000386444 21 1 -0.000037891 -0.000760711 -0.000206173 22 1 0.000254047 0.000021576 0.000007101 23 1 0.000339917 0.000126032 -0.000189399 ------------------------------------------------------------------- Cartesian Forces: Max 0.003525628 RMS 0.000966168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003762676 RMS 0.000483702 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 6 7 8 9 11 12 13 15 19 20 21 22 24 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07252 0.00090 0.00567 0.00720 0.01176 Eigenvalues --- 0.01250 0.01625 0.01718 0.01988 0.02032 Eigenvalues --- 0.02430 0.02969 0.03195 0.03350 0.03466 Eigenvalues --- 0.03612 0.03843 0.04453 0.04535 0.04794 Eigenvalues --- 0.05474 0.05704 0.06111 0.06921 0.07065 Eigenvalues --- 0.07312 0.07389 0.08015 0.08859 0.09199 Eigenvalues --- 0.09232 0.10831 0.11304 0.14079 0.15690 Eigenvalues --- 0.15824 0.17399 0.21500 0.22164 0.24027 Eigenvalues --- 0.24418 0.24999 0.28777 0.30431 0.30737 Eigenvalues --- 0.31034 0.32601 0.32743 0.32820 0.32938 Eigenvalues --- 0.33363 0.33377 0.34656 0.34774 0.35161 Eigenvalues --- 0.36081 0.38895 0.43209 0.44744 0.58137 Eigenvalues --- 0.64135 0.99591 1.057911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 R17 R8 R13 1 0.54470 0.53997 -0.13465 -0.13193 -0.13192 D75 D73 R11 D35 D34 1 0.13181 -0.13030 0.12061 0.11593 0.11478 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.07175 0.01018 -0.00056 -0.07252 2 R2 -0.05392 -0.03381 -0.00008 0.00090 3 R3 0.06355 0.00746 -0.00016 0.00567 4 R4 0.06046 0.00735 0.00012 0.00720 5 R5 -0.05459 -0.03420 -0.00009 0.01176 6 R6 0.06423 0.00693 0.00001 0.01250 7 R7 0.06047 0.00651 0.00000 0.01625 8 R8 0.02279 -0.13193 0.00000 0.01718 9 R9 -0.32203 0.53997 0.00005 0.01988 10 R10 0.03588 -0.00330 0.00000 0.02032 11 R11 -0.02052 0.12061 -0.00006 0.02430 12 R12 0.03175 0.00267 0.00000 0.02969 13 R13 0.00952 -0.13192 -0.00012 0.03195 14 R14 0.03044 0.00315 -0.00002 0.03350 15 R15 -0.32205 0.54470 -0.00016 0.03466 16 R16 0.03433 -0.00302 -0.00021 0.03612 17 R17 0.05024 -0.13465 -0.00003 0.03843 18 R18 0.02536 -0.00376 0.00006 0.04453 19 R19 0.02898 -0.00701 -0.00003 0.04535 20 R20 0.02441 -0.00247 -0.00003 0.04794 21 R21 0.02793 -0.00456 0.00038 0.05474 22 R22 0.02167 -0.01051 0.00007 0.05704 23 R23 0.04291 -0.00668 0.00008 0.06111 24 R24 0.02123 -0.01037 0.00007 0.06921 25 R25 0.04284 -0.00710 0.00024 0.07065 26 R26 -0.23742 0.05095 -0.00009 0.07312 27 R27 -0.21429 0.04842 0.00031 0.07389 28 A1 0.01514 0.01700 -0.00042 0.08015 29 A2 -0.00160 -0.00829 -0.00002 0.08859 30 A3 -0.02352 0.00251 0.00015 0.09199 31 A4 0.01105 -0.02480 -0.00025 0.09232 32 A5 -0.01367 0.00869 0.00018 0.10831 33 A6 0.01365 0.00320 -0.00019 0.11304 34 A7 0.01093 0.01990 0.00036 0.14079 35 A8 -0.00218 -0.01080 -0.00031 0.15690 36 A9 -0.02114 0.00055 0.00014 0.15824 37 A10 0.00961 -0.02722 0.00089 0.17399 38 A11 -0.01047 0.01046 0.00001 0.21500 39 A12 0.01455 0.00526 -0.00004 0.22164 40 A13 -0.00662 0.02302 -0.00003 0.24027 41 A14 0.02623 -0.06065 -0.00055 0.24418 42 A15 -0.00796 -0.00058 -0.00001 0.24999 43 A16 -0.03527 -0.02849 -0.00192 0.28777 44 A17 0.01875 0.02532 -0.00004 0.30431 45 A18 -0.00083 -0.03467 -0.00052 0.30737 46 A19 -0.00925 0.01749 0.00014 0.31034 47 A20 0.01053 0.01294 -0.00028 0.32601 48 A21 0.01576 -0.03017 -0.00005 0.32743 49 A22 -0.00895 0.01799 -0.00012 0.32820 50 A23 0.01780 -0.02984 0.00016 0.32938 51 A24 0.00804 0.01264 0.00008 0.33363 52 A25 -0.00033 0.02292 0.00010 0.33377 53 A26 0.02312 -0.06077 0.00123 0.34656 54 A27 -0.00900 -0.00103 -0.00051 0.34774 55 A28 -0.03742 -0.03107 -0.00320 0.35161 56 A29 0.01434 0.02461 -0.00340 0.36081 57 A30 0.00235 -0.02918 -0.00098 0.38895 58 A31 0.01055 -0.01283 -0.00314 0.43209 59 A32 0.06191 -0.02403 0.00018 0.44744 60 A33 0.00159 -0.08245 -0.00075 0.58137 61 A34 -0.01518 0.01706 -0.00073 0.64135 62 A35 -0.02304 0.03298 0.00002 0.99591 63 A36 0.00435 0.01195 0.00011 1.05791 64 A37 0.01424 -0.01679 0.000001000.00000 65 A38 0.05110 -0.02566 0.000001000.00000 66 A39 0.00559 -0.08088 0.000001000.00000 67 A40 -0.01440 0.01660 0.000001000.00000 68 A41 -0.02370 0.03598 0.000001000.00000 69 A42 0.00538 0.01104 0.000001000.00000 70 A43 0.03054 -0.00769 0.000001000.00000 71 A44 0.08531 0.00943 0.000001000.00000 72 A45 -0.11601 -0.00165 0.000001000.00000 73 A46 0.03040 -0.00748 0.000001000.00000 74 A47 0.08533 0.00969 0.000001000.00000 75 A48 -0.11578 -0.00220 0.000001000.00000 76 A49 -0.03161 -0.01850 0.000001000.00000 77 A50 -0.02107 0.06043 0.000001000.00000 78 A51 -0.03883 0.06101 0.000001000.00000 79 A52 -0.00229 0.05668 0.000001000.00000 80 A53 0.01602 0.05556 0.000001000.00000 81 D1 -0.02152 0.00159 0.000001000.00000 82 D2 -0.00378 -0.02757 0.000001000.00000 83 D3 0.00048 -0.02718 0.000001000.00000 84 D4 -0.04436 0.02788 0.000001000.00000 85 D5 -0.02661 -0.00128 0.000001000.00000 86 D6 -0.02235 -0.00090 0.000001000.00000 87 D7 -0.04654 0.02739 0.000001000.00000 88 D8 -0.02880 -0.00177 0.000001000.00000 89 D9 -0.02453 -0.00139 0.000001000.00000 90 D10 0.01327 0.10783 0.000001000.00000 91 D11 -0.01666 0.03920 0.000001000.00000 92 D12 -0.00365 -0.02560 0.000001000.00000 93 D13 0.02849 0.09075 0.000001000.00000 94 D14 -0.00144 0.02212 0.000001000.00000 95 D15 0.01157 -0.04268 0.000001000.00000 96 D16 0.04364 0.08541 0.000001000.00000 97 D17 0.01371 0.01678 0.000001000.00000 98 D18 0.02672 -0.04802 0.000001000.00000 99 D19 -0.05323 0.03340 0.000001000.00000 100 D20 -0.06036 0.06316 0.000001000.00000 101 D21 -0.04675 0.04010 0.000001000.00000 102 D22 0.01635 -0.11031 0.000001000.00000 103 D23 0.04318 -0.04530 0.000001000.00000 104 D24 0.03194 0.02562 0.000001000.00000 105 D25 0.00566 -0.09032 0.000001000.00000 106 D26 0.03248 -0.02532 0.000001000.00000 107 D27 0.02125 0.04561 0.000001000.00000 108 D28 -0.01146 -0.08694 0.000001000.00000 109 D29 0.01536 -0.02194 0.000001000.00000 110 D30 0.00413 0.04899 0.000001000.00000 111 D31 0.01799 -0.02531 0.000001000.00000 112 D32 0.02661 -0.05875 0.000001000.00000 113 D33 0.01257 -0.03485 0.000001000.00000 114 D34 0.00322 0.11478 0.000001000.00000 115 D35 -0.11427 0.11593 0.000001000.00000 116 D36 0.01138 0.03163 0.000001000.00000 117 D37 -0.10611 0.03279 0.000001000.00000 118 D38 -0.00678 -0.02070 0.000001000.00000 119 D39 -0.12427 -0.01954 0.000001000.00000 120 D40 -0.01499 0.00995 0.000001000.00000 121 D41 -0.00551 0.01249 0.000001000.00000 122 D42 0.00506 0.00669 0.000001000.00000 123 D43 -0.00714 0.00286 0.000001000.00000 124 D44 0.00234 0.00539 0.000001000.00000 125 D45 0.01290 -0.00040 0.000001000.00000 126 D46 -0.01800 -0.00876 0.000001000.00000 127 D47 -0.00852 -0.00623 0.000001000.00000 128 D48 0.00205 -0.01202 0.000001000.00000 129 D49 -0.00426 0.00022 0.000001000.00000 130 D50 -0.11828 -0.00641 0.000001000.00000 131 D51 0.11221 0.00329 0.000001000.00000 132 D52 -0.00181 -0.00334 0.000001000.00000 133 D53 -0.00762 -0.11404 0.000001000.00000 134 D54 -0.01205 -0.02876 0.000001000.00000 135 D55 0.00466 0.01864 0.000001000.00000 136 D56 0.10761 -0.11162 0.000001000.00000 137 D57 0.10318 -0.02634 0.000001000.00000 138 D58 0.11989 0.02106 0.000001000.00000 139 D59 0.03944 -0.00607 0.000001000.00000 140 D60 0.02744 -0.01089 0.000001000.00000 141 D61 0.01768 -0.00514 0.000001000.00000 142 D62 0.03712 0.00070 0.000001000.00000 143 D63 0.02512 -0.00411 0.000001000.00000 144 D64 0.01536 0.00164 0.000001000.00000 145 D65 0.04358 0.01222 0.000001000.00000 146 D66 0.03158 0.00741 0.000001000.00000 147 D67 0.02181 0.01315 0.000001000.00000 148 D68 -0.01569 -0.00123 0.000001000.00000 149 D69 -0.07307 0.02761 0.000001000.00000 150 D70 -0.00809 -0.10510 0.000001000.00000 151 D71 0.05205 -0.02643 0.000001000.00000 152 D72 -0.00533 0.00240 0.000001000.00000 153 D73 0.05965 -0.13030 0.000001000.00000 154 D74 -0.01544 0.10298 0.000001000.00000 155 D75 -0.07283 0.13181 0.000001000.00000 156 D76 -0.00785 -0.00089 0.000001000.00000 157 D77 0.15625 -0.00463 0.000001000.00000 158 D78 0.13946 -0.00088 0.000001000.00000 159 D79 0.12472 0.01364 0.000001000.00000 160 D80 0.10793 0.01739 0.000001000.00000 161 D81 0.19641 -0.11380 0.000001000.00000 162 D82 0.17963 -0.11005 0.000001000.00000 163 D83 -0.04691 0.01887 0.000001000.00000 164 D84 -0.03827 -0.05284 0.000001000.00000 165 D85 -0.12026 0.09466 0.000001000.00000 166 D86 -0.14692 0.00571 0.000001000.00000 167 D87 -0.12356 -0.00806 0.000001000.00000 168 D88 -0.11551 -0.01770 0.000001000.00000 169 D89 -0.09215 -0.03148 0.000001000.00000 170 D90 -0.18548 0.11423 0.000001000.00000 171 D91 -0.16212 0.10046 0.000001000.00000 172 D92 0.01927 -0.01611 0.000001000.00000 173 D93 0.00320 0.05851 0.000001000.00000 174 D94 0.08254 -0.09307 0.000001000.00000 175 D95 0.19355 0.02628 0.000001000.00000 176 D96 0.17607 0.03725 0.000001000.00000 177 D97 -0.19697 -0.02464 0.000001000.00000 178 D98 -0.18404 -0.02763 0.000001000.00000 179 D99 0.03549 0.05108 0.000001000.00000 180 D100 0.01589 -0.05348 0.000001000.00000 RFO step: Lambda0=4.286649974D-06 Lambda=-1.40585964D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00751537 RMS(Int)= 0.00004275 Iteration 2 RMS(Cart)= 0.00004591 RMS(Int)= 0.00001271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88392 -0.00261 0.00000 -0.00697 -0.00697 2.87694 R2 2.81337 0.00105 0.00000 0.00359 0.00360 2.81697 R3 2.12811 -0.00004 0.00000 0.00006 0.00006 2.12818 R4 2.12075 0.00012 0.00000 0.00041 0.00041 2.12116 R5 2.81241 0.00194 0.00000 0.00479 0.00477 2.81718 R6 2.12869 -0.00014 0.00000 -0.00039 -0.00039 2.12830 R7 2.12050 0.00004 0.00000 0.00047 0.00048 2.12098 R8 2.63766 -0.00227 0.00000 -0.00689 -0.00689 2.63077 R9 4.08417 0.00004 0.00000 0.00308 0.00309 4.08726 R10 2.08303 -0.00004 0.00000 0.00004 0.00004 2.08307 R11 2.64260 -0.00152 0.00000 -0.00217 -0.00217 2.64044 R12 2.08042 -0.00037 0.00000 -0.00075 -0.00075 2.07967 R13 2.62641 0.00376 0.00000 0.00739 0.00740 2.63381 R14 2.07928 0.00033 0.00000 0.00074 0.00074 2.08002 R15 4.08470 -0.00030 0.00000 0.00326 0.00325 4.08795 R16 2.08168 0.00077 0.00000 0.00182 0.00182 2.08350 R17 2.66263 -0.00057 0.00000 -0.00124 -0.00126 2.66137 R18 2.81514 -0.00017 0.00000 -0.00085 -0.00086 2.81428 R19 2.06506 0.00020 0.00000 0.00032 0.00032 2.06538 R20 2.81436 -0.00009 0.00000 -0.00018 -0.00018 2.81418 R21 2.06429 0.00026 0.00000 0.00112 0.00111 2.06540 R22 2.66275 -0.00015 0.00000 -0.00015 -0.00015 2.66260 R23 2.30648 0.00022 0.00000 0.00015 0.00015 2.30663 R24 2.66245 -0.00003 0.00000 0.00013 0.00014 2.66259 R25 2.30642 0.00024 0.00000 0.00019 0.00019 2.30661 R26 4.22231 0.00031 0.00000 -0.00017 -0.00018 4.22212 R27 4.24086 -0.00006 0.00000 -0.01563 -0.01561 4.22525 A1 1.98351 -0.00030 0.00000 -0.00159 -0.00161 1.98190 A2 1.90608 -0.00034 0.00000 -0.00267 -0.00266 1.90341 A3 1.92024 0.00021 0.00000 -0.00072 -0.00070 1.91954 A4 1.87502 0.00038 0.00000 0.00078 0.00078 1.87580 A5 1.91941 -0.00006 0.00000 0.00170 0.00170 1.92111 A6 1.85455 0.00014 0.00000 0.00279 0.00278 1.85734 A7 1.98041 0.00036 0.00000 0.00184 0.00182 1.98223 A8 1.90541 -0.00031 0.00000 -0.00218 -0.00219 1.90322 A9 1.92242 -0.00031 0.00000 -0.00327 -0.00322 1.91920 A10 1.87369 0.00009 0.00000 0.00162 0.00164 1.87534 A11 1.92150 0.00004 0.00000 0.00044 0.00041 1.92190 A12 1.85553 0.00013 0.00000 0.00164 0.00164 1.85716 A13 2.08961 0.00050 0.00000 0.00317 0.00317 2.09279 A14 1.65762 -0.00037 0.00000 -0.00228 -0.00230 1.65532 A15 2.02944 0.00003 0.00000 0.00008 0.00008 2.02951 A16 1.68893 0.00046 0.00000 0.00063 0.00064 1.68957 A17 2.09681 -0.00057 0.00000 -0.00303 -0.00302 2.09379 A18 1.70865 0.00001 0.00000 0.00112 0.00113 1.70979 A19 2.06323 0.00036 0.00000 -0.00011 -0.00012 2.06312 A20 2.10769 -0.00027 0.00000 -0.00042 -0.00042 2.10727 A21 2.10020 -0.00009 0.00000 0.00027 0.00027 2.10047 A22 2.06378 -0.00056 0.00000 -0.00044 -0.00045 2.06333 A23 2.10171 -0.00011 0.00000 -0.00178 -0.00177 2.09994 A24 2.10534 0.00066 0.00000 0.00220 0.00220 2.10754 A25 2.09476 -0.00027 0.00000 -0.00144 -0.00144 2.09332 A26 1.65478 0.00015 0.00000 0.00011 0.00009 1.65487 A27 2.02911 -0.00010 0.00000 -0.00028 -0.00027 2.02883 A28 1.68737 -0.00021 0.00000 0.00043 0.00045 1.68782 A29 2.09276 0.00042 0.00000 0.00180 0.00180 2.09456 A30 1.71125 -0.00007 0.00000 -0.00084 -0.00083 1.71041 A31 1.87625 -0.00014 0.00000 0.00067 0.00065 1.87690 A32 1.74609 0.00019 0.00000 -0.00045 -0.00043 1.74566 A33 1.55019 -0.00006 0.00000 -0.00178 -0.00178 1.54841 A34 1.86693 0.00001 0.00000 0.00054 0.00054 1.86747 A35 2.20269 -0.00007 0.00000 -0.00078 -0.00078 2.20191 A36 2.10138 0.00007 0.00000 0.00112 0.00112 2.10250 A37 1.87963 -0.00003 0.00000 -0.00160 -0.00160 1.87803 A38 1.73753 -0.00019 0.00000 0.00586 0.00586 1.74339 A39 1.55311 0.00022 0.00000 -0.00432 -0.00432 1.54879 A40 1.86715 0.00027 0.00000 0.00060 0.00060 1.86775 A41 2.20223 -0.00034 0.00000 -0.00055 -0.00058 2.20165 A42 2.10233 0.00005 0.00000 0.00040 0.00043 2.10275 A43 1.90360 -0.00031 0.00000 -0.00118 -0.00119 1.90241 A44 2.35186 0.00007 0.00000 0.00035 0.00035 2.35221 A45 2.02770 0.00024 0.00000 0.00082 0.00082 2.02852 A46 1.90347 -0.00015 0.00000 -0.00091 -0.00092 1.90255 A47 2.35188 0.00000 0.00000 0.00027 0.00027 2.35215 A48 2.02783 0.00015 0.00000 0.00063 0.00063 2.02846 A49 1.88361 0.00017 0.00000 0.00097 0.00096 1.88457 A50 1.75110 -0.00005 0.00000 -0.00469 -0.00472 1.74638 A51 1.73602 0.00014 0.00000 0.00596 0.00592 1.74194 A52 1.81162 0.00022 0.00000 0.00925 0.00923 1.82085 A53 1.82676 0.00006 0.00000 -0.00078 -0.00085 1.82591 D1 -0.01755 0.00010 0.00000 0.01223 0.01222 -0.00533 D2 2.07136 0.00022 0.00000 0.01396 0.01395 2.08532 D3 -2.18060 0.00002 0.00000 0.01281 0.01283 -2.16777 D4 -2.11063 0.00005 0.00000 0.01416 0.01415 -2.09647 D5 -0.02172 0.00018 0.00000 0.01589 0.01589 -0.00583 D6 2.00951 -0.00003 0.00000 0.01474 0.01476 2.02427 D7 2.14336 -0.00004 0.00000 0.01275 0.01274 2.15609 D8 -2.05092 0.00008 0.00000 0.01448 0.01447 -2.03645 D9 -0.01969 -0.00012 0.00000 0.01333 0.01335 -0.00635 D10 -0.55087 0.00037 0.00000 -0.00687 -0.00686 -0.55773 D11 1.20442 0.00016 0.00000 -0.00657 -0.00656 1.19786 D12 2.97472 0.00014 0.00000 -0.00751 -0.00751 2.96721 D13 1.55972 0.00001 0.00000 -0.01068 -0.01068 1.54904 D14 -2.96817 -0.00020 0.00000 -0.01038 -0.01038 -2.97855 D15 -1.19787 -0.00021 0.00000 -0.01132 -0.01133 -1.20920 D16 -2.71223 0.00036 0.00000 -0.00607 -0.00606 -2.71829 D17 -0.95694 0.00015 0.00000 -0.00578 -0.00577 -0.96270 D18 0.81336 0.00013 0.00000 -0.00671 -0.00671 0.80665 D19 -1.61836 -0.00001 0.00000 0.00884 0.00885 -1.60951 D20 0.57937 -0.00029 0.00000 0.00751 0.00750 0.58687 D21 2.60354 0.00020 0.00000 0.01080 0.01080 2.61434 D22 0.57525 0.00030 0.00000 -0.00878 -0.00879 0.56646 D23 -1.18256 -0.00012 0.00000 -0.00878 -0.00879 -1.19135 D24 -2.95147 0.00006 0.00000 -0.00887 -0.00888 -2.96036 D25 -1.53164 0.00041 0.00000 -0.00831 -0.00831 -1.53995 D26 2.99373 -0.00001 0.00000 -0.00831 -0.00831 2.98542 D27 1.22482 0.00016 0.00000 -0.00840 -0.00840 1.21641 D28 2.73881 0.00018 0.00000 -0.01138 -0.01138 2.72743 D29 0.98099 -0.00023 0.00000 -0.01138 -0.01137 0.96962 D30 -0.78792 -0.00006 0.00000 -0.01148 -0.01147 -0.79939 D31 1.58993 0.00042 0.00000 0.01241 0.01242 1.60235 D32 -0.60687 0.00015 0.00000 0.01207 0.01210 -0.59477 D33 -2.63106 -0.00005 0.00000 0.00903 0.00905 -2.62200 D34 -0.59065 0.00008 0.00000 0.00211 0.00211 -0.58854 D35 2.71667 0.00005 0.00000 0.00386 0.00386 2.72053 D36 1.14928 0.00003 0.00000 0.00051 0.00049 1.14977 D37 -1.82658 0.00000 0.00000 0.00225 0.00224 -1.82434 D38 2.95105 0.00019 0.00000 0.00146 0.00145 2.95250 D39 -0.02481 0.00016 0.00000 0.00320 0.00320 -0.02161 D40 1.11671 -0.00002 0.00000 -0.00693 -0.00692 1.10979 D41 3.06065 0.00020 0.00000 -0.00436 -0.00436 3.05628 D42 -1.11530 0.00027 0.00000 -0.00429 -0.00428 -1.11957 D43 -0.99108 -0.00054 0.00000 -0.00984 -0.00984 -1.00092 D44 0.95286 -0.00033 0.00000 -0.00728 -0.00728 0.94558 D45 3.06010 -0.00025 0.00000 -0.00721 -0.00719 3.05291 D46 -3.11686 -0.00006 0.00000 -0.00711 -0.00712 -3.12397 D47 -1.17292 0.00015 0.00000 -0.00455 -0.00456 -1.17747 D48 0.93433 0.00023 0.00000 -0.00448 -0.00447 0.92986 D49 -0.00351 -0.00001 0.00000 0.00282 0.00281 -0.00070 D50 -2.97795 -0.00004 0.00000 0.00276 0.00275 -2.97519 D51 2.97308 0.00000 0.00000 0.00102 0.00100 2.97408 D52 -0.00135 -0.00003 0.00000 0.00095 0.00095 -0.00040 D53 0.58692 -0.00009 0.00000 -0.00020 -0.00021 0.58670 D54 -1.14985 -0.00008 0.00000 -0.00029 -0.00028 -1.15013 D55 -2.95268 0.00002 0.00000 -0.00003 -0.00003 -2.95271 D56 -2.72220 -0.00014 0.00000 -0.00054 -0.00055 -2.72275 D57 1.82422 -0.00013 0.00000 -0.00063 -0.00062 1.82360 D58 0.02139 -0.00003 0.00000 -0.00037 -0.00037 0.02102 D59 -1.09571 -0.00009 0.00000 -0.00795 -0.00794 -1.10366 D60 -3.04186 -0.00014 0.00000 -0.00856 -0.00856 -3.05042 D61 1.13491 -0.00022 0.00000 -0.00932 -0.00932 1.12559 D62 1.01653 -0.00038 0.00000 -0.00932 -0.00932 1.00721 D63 -0.92962 -0.00043 0.00000 -0.00993 -0.00994 -0.93956 D64 -3.03604 -0.00050 0.00000 -0.01069 -0.01069 -3.04673 D65 3.13832 -0.00001 0.00000 -0.00754 -0.00754 3.13078 D66 1.19218 -0.00006 0.00000 -0.00816 -0.00816 1.18402 D67 -0.91424 -0.00013 0.00000 -0.00892 -0.00891 -0.92315 D68 -0.01273 -0.00030 0.00000 0.00857 0.00855 -0.00418 D69 -1.86687 -0.00019 0.00000 0.00237 0.00235 -1.86452 D70 1.76997 -0.00019 0.00000 0.00125 0.00123 1.77119 D71 1.84957 -0.00013 0.00000 0.00856 0.00856 1.85812 D72 -0.00457 -0.00003 0.00000 0.00236 0.00236 -0.00221 D73 -2.65092 -0.00003 0.00000 0.00125 0.00123 -2.64968 D74 -1.78902 -0.00008 0.00000 0.01075 0.01075 -1.77827 D75 2.64003 0.00003 0.00000 0.00455 0.00455 2.64458 D76 -0.00632 0.00003 0.00000 0.00344 0.00343 -0.00289 D77 1.95787 -0.00011 0.00000 -0.00599 -0.00600 1.95186 D78 -1.18695 -0.00020 0.00000 -0.01143 -0.01144 -1.19839 D79 0.00446 -0.00003 0.00000 -0.00672 -0.00671 -0.00225 D80 -3.14035 -0.00013 0.00000 -0.01215 -0.01214 3.13069 D81 -2.67478 -0.00004 0.00000 -0.00812 -0.00812 -2.68290 D82 0.46359 -0.00014 0.00000 -0.01355 -0.01355 0.45003 D83 -0.68527 -0.00010 0.00000 0.00591 0.00593 -0.67934 D84 1.25131 -0.00034 0.00000 0.00518 0.00517 1.25648 D85 -2.44738 -0.00030 0.00000 0.00739 0.00739 -2.43999 D86 -1.95048 0.00010 0.00000 0.00195 0.00195 -1.94853 D87 1.20013 0.00008 0.00000 0.00406 0.00406 1.20419 D88 0.00327 0.00008 0.00000 0.00272 0.00272 0.00599 D89 -3.12931 0.00006 0.00000 0.00483 0.00483 -3.12448 D90 2.68368 -0.00006 0.00000 0.00342 0.00342 2.68710 D91 -0.44890 -0.00008 0.00000 0.00553 0.00553 -0.44337 D92 0.66330 0.00029 0.00000 0.01007 0.01006 0.67337 D93 -1.27971 0.00025 0.00000 0.01560 0.01560 -1.26411 D94 2.41727 0.00021 0.00000 0.01436 0.01435 2.43163 D95 -0.00046 -0.00010 0.00000 -0.00693 -0.00693 -0.00739 D96 3.13400 -0.00009 0.00000 -0.00860 -0.00860 3.12540 D97 -0.00240 0.00008 0.00000 0.00841 0.00841 0.00601 D98 -3.14144 0.00016 0.00000 0.01271 0.01271 -3.12873 D99 0.36815 0.00001 0.00000 -0.01192 -0.01192 0.35622 D100 -0.32527 0.00003 0.00000 -0.01877 -0.01879 -0.34407 Item Value Threshold Converged? Maximum Force 0.003763 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.044533 0.001800 NO RMS Displacement 0.007516 0.001200 NO Predicted change in Energy=-6.875823D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378638 -0.760095 -0.576806 2 6 0 2.379175 0.762314 -0.573193 3 6 0 1.302072 1.356901 0.268683 4 6 0 0.877491 0.698632 1.419544 5 6 0 0.879460 -0.698625 1.419976 6 6 0 1.305528 -1.357435 0.268028 7 6 0 -0.314612 -0.706466 -1.009097 8 6 0 -0.313186 0.701868 -1.011918 9 6 0 -1.479764 1.140441 -0.196767 10 6 0 -1.480407 -1.139015 -0.189521 11 8 0 -2.155287 0.002424 0.286796 12 8 0 -1.952296 -2.217869 0.131846 13 8 0 -1.953079 2.221582 0.114697 14 1 0 3.366002 -1.129106 -0.180281 15 1 0 2.297125 -1.141134 -1.629470 16 1 0 3.364587 1.128544 -0.169120 17 1 0 2.304605 1.148012 -1.624574 18 1 0 1.146695 2.443444 0.166831 19 1 0 0.403987 1.254260 2.243074 20 1 0 0.407626 -1.254659 2.244440 21 1 0 1.153576 -2.444721 0.166480 22 1 0 0.079299 -1.353337 -1.797088 23 1 0 0.084391 1.344555 -1.801507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522413 0.000000 3 C 2.521016 1.490785 0.000000 4 C 2.892532 2.496019 1.392144 0.000000 5 C 2.497689 2.890711 2.393587 1.397258 0.000000 6 C 1.490679 2.520656 2.714338 2.395124 1.393754 7 C 2.728249 3.099002 2.916140 3.048558 2.706707 8 C 3.093958 2.728542 2.162884 2.707347 3.049245 9 C 4.317839 3.895650 2.828801 2.892111 3.400288 10 C 3.896896 4.319564 3.765865 3.394955 2.890224 11 O 4.678003 4.677430 3.713255 3.311429 3.314401 12 O 4.624314 5.304735 4.836178 4.262844 3.462113 13 O 5.303993 4.622886 3.371556 3.469024 4.272545 14 H 1.126184 2.169257 3.262148 3.477464 2.988148 15 H 1.122469 2.178433 3.291398 3.833613 3.391859 16 H 2.169161 1.126248 2.120799 2.982335 3.469816 17 H 2.178112 1.122375 2.152471 3.391939 3.835412 18 H 3.511886 2.211977 1.102312 2.164746 3.393285 19 H 3.988558 3.474873 2.171477 1.100514 2.171940 20 H 3.476911 3.986758 3.394686 2.171767 1.100701 21 H 2.211609 3.512020 3.805894 3.395153 2.166851 22 H 2.669828 3.356089 3.620494 3.898001 3.379114 23 H 3.345596 2.667169 2.401788 3.379555 3.896751 6 7 8 9 10 6 C 0.000000 7 C 2.163252 0.000000 8 C 2.915343 1.408338 0.000000 9 C 3.770049 2.329919 1.489202 0.000000 10 C 2.831694 1.489255 2.329720 2.279467 0.000000 11 O 3.718441 2.360074 2.359919 1.408987 1.408980 12 O 3.372285 2.503617 3.538325 3.407274 1.220607 13 O 4.842663 3.538496 2.503605 1.220616 3.407283 14 H 2.121007 3.796377 4.192912 5.350941 4.846428 15 H 2.151871 2.719369 3.254497 4.639301 4.042673 16 H 3.257440 4.196347 3.797153 4.844445 5.349412 17 H 3.295051 3.267751 2.725293 4.044767 4.649321 18 H 3.805542 3.666082 2.560037 2.954371 4.456755 19 H 3.396253 3.864899 3.378528 3.084526 3.898233 20 H 2.173246 3.377520 3.866709 3.906179 3.082565 21 H 1.102539 2.561071 3.666202 4.463162 2.961330 22 H 2.401740 1.092950 2.234817 3.348229 2.250087 23 H 3.615922 2.234682 1.092961 2.250208 3.348912 11 12 13 14 15 11 O 0.000000 12 O 2.234931 0.000000 13 O 2.234987 4.439484 0.000000 14 H 5.655365 5.437566 6.293389 0.000000 15 H 4.980339 4.724317 5.693348 1.800775 0.000000 16 H 5.651992 6.289539 5.436253 2.257678 2.902333 17 H 4.985614 5.703978 4.722869 2.897897 2.289163 18 H 4.108047 5.597571 3.108141 4.220062 4.171257 19 H 3.456009 4.697343 3.319858 4.508506 4.931378 20 H 3.461379 3.310598 4.710943 3.827144 4.311644 21 H 4.117229 3.114338 5.606101 2.597290 2.496493 22 H 3.342759 2.931822 4.534923 3.669709 2.234251 23 H 3.343424 4.536167 2.931262 4.417730 3.332332 16 17 18 19 20 16 H 0.000000 17 H 1.800635 0.000000 18 H 2.600167 2.495603 0.000000 19 H 3.820947 4.310724 2.505306 0.000000 20 H 4.499839 4.933622 4.305653 2.508922 0.000000 21 H 4.215379 4.176179 4.888170 4.307736 2.508109 22 H 4.427542 3.352386 4.405889 4.819533 4.056043 23 H 3.670290 2.235908 2.492068 4.058193 4.819759 21 22 23 21 H 0.000000 22 H 2.490139 0.000000 23 H 4.401675 2.697900 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.402238 0.756389 -0.519585 2 6 0 -2.401145 -0.765999 -0.511022 3 6 0 -1.299909 -1.356850 0.301760 4 6 0 -0.843388 -0.694436 1.437921 5 6 0 -0.846745 0.702812 1.433879 6 6 0 -1.306105 1.357465 0.292403 7 6 0 0.277661 0.703799 -1.028228 8 6 0 0.277568 -0.704538 -1.026441 9 6 0 1.467326 -1.139381 -0.243428 10 6 0 1.465888 1.140086 -0.243593 11 8 0 2.155203 0.000824 0.217009 12 8 0 1.945655 2.220414 0.060704 13 8 0 1.950402 -2.219067 0.057933 14 1 0 -3.378280 1.125796 -0.096299 15 1 0 -2.351117 1.134059 -1.575373 16 1 0 -3.374283 -1.131803 -0.077863 17 1 0 -2.356159 -1.155064 -1.562844 18 1 0 -1.146406 -2.443578 0.199048 19 1 0 -0.346067 -1.246938 2.249429 20 1 0 -0.352182 1.261968 2.242764 21 1 0 -1.158197 2.444551 0.183044 22 1 0 -0.139178 1.347732 -1.806774 23 1 0 -0.141688 -1.350164 -1.802299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576211 0.8583945 0.6511587 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 468.6324032011 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002497 0.000462 0.000242 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515003283015E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120719 -0.000387700 0.000149424 2 6 -0.000001892 0.000417277 0.000025877 3 6 0.000438269 0.000464535 -0.000935134 4 6 -0.000108221 -0.000493434 0.000640515 5 6 0.000346643 -0.000594074 -0.000546582 6 6 -0.000301154 0.000353002 0.000507926 7 6 -0.000016919 -0.000050574 0.000006984 8 6 -0.000093203 0.000098071 -0.000113139 9 6 -0.000093367 -0.000037237 -0.000046316 10 6 -0.000034850 -0.000004642 0.000081848 11 8 -0.000021076 -0.000004105 0.000133807 12 8 -0.000020768 0.000097875 -0.000094218 13 8 0.000060597 -0.000116908 -0.000007093 14 1 -0.000045136 -0.000043041 0.000016934 15 1 -0.000028361 0.000024837 0.000006770 16 1 -0.000063824 0.000055328 0.000016864 17 1 -0.000093209 0.000012296 -0.000011885 18 1 0.000071196 0.000070276 -0.000045716 19 1 -0.000134506 -0.000003908 0.000064396 20 1 -0.000019975 -0.000015501 -0.000131829 21 1 0.000018793 0.000162083 0.000108854 22 1 0.000154535 0.000011963 0.000095879 23 1 0.000107147 -0.000016420 0.000075834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000935134 RMS 0.000235519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855539 RMS 0.000111345 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 4 5 6 7 8 9 11 12 13 14 15 19 20 21 22 24 25 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06858 -0.00681 0.00596 0.00753 0.00893 Eigenvalues --- 0.01329 0.01429 0.01717 0.01975 0.01998 Eigenvalues --- 0.02320 0.02919 0.03106 0.03331 0.03467 Eigenvalues --- 0.03623 0.03810 0.04333 0.04494 0.04735 Eigenvalues --- 0.04839 0.05534 0.06098 0.06746 0.06940 Eigenvalues --- 0.07183 0.07333 0.08030 0.08765 0.09109 Eigenvalues --- 0.09225 0.10811 0.11305 0.14082 0.15703 Eigenvalues --- 0.15821 0.17525 0.21510 0.21886 0.24028 Eigenvalues --- 0.24425 0.24999 0.28853 0.30415 0.30752 Eigenvalues --- 0.31038 0.32586 0.32742 0.32822 0.32939 Eigenvalues --- 0.33363 0.33378 0.34712 0.34780 0.35598 Eigenvalues --- 0.37797 0.38978 0.43614 0.44750 0.58278 Eigenvalues --- 0.64346 0.99591 1.060371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D73 R17 R13 1 0.54362 0.53862 -0.13344 -0.13279 -0.13232 D75 R8 R11 D34 D53 1 0.12761 -0.12655 0.12071 0.11738 -0.11573 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.08266 0.00888 0.00004 -0.06858 2 R2 -0.05191 -0.03234 -0.00015 -0.00681 3 R3 0.06589 0.00776 -0.00004 0.00596 4 R4 0.06319 0.00736 0.00003 0.00753 5 R5 -0.05154 -0.03362 -0.00012 0.00893 6 R6 0.06605 0.00669 -0.00006 0.01329 7 R7 0.06305 0.00649 0.00003 0.01429 8 R8 0.01445 -0.12655 0.00000 0.01717 9 R9 -0.32430 0.53862 0.00000 0.01975 10 R10 0.03703 -0.00273 0.00001 0.01998 11 R11 -0.02309 0.12071 -0.00005 0.02320 12 R12 0.03202 0.00322 0.00004 0.02919 13 R13 0.01795 -0.13232 -0.00006 0.03106 14 R14 0.03244 0.00311 0.00004 0.03331 15 R15 -0.32420 0.54362 0.00000 0.03467 16 R16 0.03755 -0.00321 0.00000 0.03623 17 R17 0.04939 -0.13279 0.00002 0.03810 18 R18 0.02510 0.00021 0.00001 0.04333 19 R19 0.03011 -0.00648 0.00000 0.04494 20 R20 0.02492 0.00102 0.00002 0.04735 21 R21 0.03010 -0.00375 0.00002 0.04839 22 R22 0.02216 -0.00819 0.00001 0.05534 23 R23 0.04458 -0.00593 -0.00001 0.06098 24 R24 0.02205 -0.00812 -0.00005 0.06746 25 R25 0.04456 -0.00619 -0.00001 0.06940 26 R26 -0.24779 0.05235 0.00000 0.07183 27 R27 -0.24168 0.03689 0.00001 0.07333 28 A1 0.01382 0.01770 0.00009 0.08030 29 A2 -0.00485 -0.00985 -0.00011 0.08765 30 A3 -0.02521 0.00148 0.00000 0.09109 31 A4 0.01237 -0.02550 0.00003 0.09225 32 A5 -0.01194 0.01009 -0.00003 0.10811 33 A6 0.01724 0.00443 0.00001 0.11305 34 A7 0.01401 0.01997 -0.00010 0.14082 35 A8 -0.00504 -0.01215 0.00007 0.15703 36 A9 -0.02568 0.00006 0.00000 0.15821 37 A10 0.01168 -0.02708 -0.00020 0.17525 38 A11 -0.01060 0.01158 0.00005 0.21510 39 A12 0.01701 0.00585 -0.00003 0.21886 40 A13 -0.00240 0.02334 0.00001 0.24028 41 A14 0.02371 -0.06068 0.00012 0.24425 42 A15 -0.00835 -0.00147 0.00000 0.24999 43 A16 -0.03664 -0.03053 0.00014 0.28853 44 A17 0.01630 0.02684 0.00001 0.30415 45 A18 -0.00049 -0.03521 0.00002 0.30752 46 A19 -0.00962 0.01703 -0.00003 0.31038 47 A20 0.01064 0.01483 0.00002 0.32586 48 A21 0.01637 -0.03008 -0.00001 0.32742 49 A22 -0.00949 0.01808 -0.00004 0.32822 50 A23 0.01582 -0.02955 -0.00001 0.32939 51 A24 0.01100 0.01370 0.00002 0.33363 52 A25 -0.00148 0.02409 -0.00001 0.33378 53 A26 0.02312 -0.05981 -0.00006 0.34712 54 A27 -0.00948 -0.00235 0.00005 0.34780 55 A28 -0.03887 -0.03373 -0.00026 0.35598 56 A29 0.01725 0.02590 0.00125 0.37797 57 A30 0.00041 -0.03051 0.00034 0.38978 58 A31 0.01145 -0.01176 0.00050 0.43614 59 A32 0.06229 -0.01949 -0.00006 0.44750 60 A33 -0.00174 -0.08756 0.00005 0.58278 61 A34 -0.01461 0.01678 0.00014 0.64346 62 A35 -0.02400 0.03310 0.00002 0.99591 63 A36 0.00607 0.01202 -0.00015 1.06037 64 A37 0.01273 -0.01755 0.000001000.00000 65 A38 0.05878 -0.01754 0.000001000.00000 66 A39 -0.00093 -0.08632 0.000001000.00000 67 A40 -0.01404 0.01640 0.000001000.00000 68 A41 -0.02432 0.03695 0.000001000.00000 69 A42 0.00642 0.00969 0.000001000.00000 70 A43 0.03059 -0.00695 0.000001000.00000 71 A44 0.08852 0.01006 0.000001000.00000 72 A45 -0.11932 -0.00303 0.000001000.00000 73 A46 0.03075 -0.00687 0.000001000.00000 74 A47 0.08843 0.01052 0.000001000.00000 75 A48 -0.11932 -0.00368 0.000001000.00000 76 A49 -0.03119 -0.01912 0.000001000.00000 77 A50 -0.02642 0.05570 0.000001000.00000 78 A51 -0.03272 0.06029 0.000001000.00000 79 A52 0.00971 0.06169 0.000001000.00000 80 A53 0.01671 0.06022 0.000001000.00000 81 D1 -0.00776 0.00370 0.000001000.00000 82 D2 0.01261 -0.02623 0.000001000.00000 83 D3 0.01569 -0.02615 0.000001000.00000 84 D4 -0.02901 0.03149 0.000001000.00000 85 D5 -0.00864 0.00156 0.000001000.00000 86 D6 -0.00556 0.00165 0.000001000.00000 87 D7 -0.03272 0.03100 0.000001000.00000 88 D8 -0.01236 0.00107 0.000001000.00000 89 D9 -0.00927 0.00116 0.000001000.00000 90 D10 0.00764 0.10756 0.000001000.00000 91 D11 -0.02422 0.03676 0.000001000.00000 92 D12 -0.01349 -0.02925 0.000001000.00000 93 D13 0.01876 0.08853 0.000001000.00000 94 D14 -0.01310 0.01774 0.000001000.00000 95 D15 -0.00237 -0.04827 0.000001000.00000 96 D16 0.03983 0.08491 0.000001000.00000 97 D17 0.00797 0.01411 0.000001000.00000 98 D18 0.01870 -0.05190 0.000001000.00000 99 D19 -0.04444 0.03203 0.000001000.00000 100 D20 -0.05323 0.06295 0.000001000.00000 101 D21 -0.03519 0.04044 0.000001000.00000 102 D22 0.00472 -0.11439 0.000001000.00000 103 D23 0.03380 -0.04673 0.000001000.00000 104 D24 0.02356 0.02495 0.000001000.00000 105 D25 -0.00580 -0.09280 0.000001000.00000 106 D26 0.02328 -0.02514 0.000001000.00000 107 D27 0.01304 0.04654 0.000001000.00000 108 D28 -0.02693 -0.09075 0.000001000.00000 109 D29 0.00215 -0.02309 0.000001000.00000 110 D30 -0.00809 0.04859 0.000001000.00000 111 D31 0.03360 -0.02170 0.000001000.00000 112 D32 0.04156 -0.05560 0.000001000.00000 113 D33 0.02376 -0.03277 0.000001000.00000 114 D34 0.00784 0.11738 0.000001000.00000 115 D35 -0.11088 0.10835 0.000001000.00000 116 D36 0.01304 0.03280 0.000001000.00000 117 D37 -0.10568 0.02377 0.000001000.00000 118 D38 -0.00606 -0.02085 0.000001000.00000 119 D39 -0.12479 -0.02988 0.000001000.00000 120 D40 -0.02323 0.01003 0.000001000.00000 121 D41 -0.01054 0.01530 0.000001000.00000 122 D42 0.00042 0.00742 0.000001000.00000 123 D43 -0.01905 0.00291 0.000001000.00000 124 D44 -0.00635 0.00819 0.000001000.00000 125 D45 0.00460 0.00030 0.000001000.00000 126 D46 -0.02708 -0.00963 0.000001000.00000 127 D47 -0.01439 -0.00435 0.000001000.00000 128 D48 -0.00344 -0.01224 0.000001000.00000 129 D49 -0.00118 0.00068 0.000001000.00000 130 D50 -0.11831 -0.01568 0.000001000.00000 131 D51 0.11651 0.01413 0.000001000.00000 132 D52 -0.00062 -0.00223 0.000001000.00000 133 D53 -0.01017 -0.11573 0.000001000.00000 134 D54 -0.01352 -0.03035 0.000001000.00000 135 D55 0.00570 0.02004 0.000001000.00000 136 D56 0.10796 -0.10361 0.000001000.00000 137 D57 0.10460 -0.01822 0.000001000.00000 138 D58 0.12383 0.03216 0.000001000.00000 139 D59 0.03152 -0.00451 0.000001000.00000 140 D60 0.01840 -0.01121 0.000001000.00000 141 D61 0.00763 -0.00508 0.000001000.00000 142 D62 0.02778 0.00316 0.000001000.00000 143 D63 0.01466 -0.00353 0.000001000.00000 144 D64 0.00389 0.00260 0.000001000.00000 145 D65 0.03648 0.01509 0.000001000.00000 146 D66 0.02337 0.00840 0.000001000.00000 147 D67 0.01259 0.01452 0.000001000.00000 148 D68 -0.00592 -0.00249 0.000001000.00000 149 D69 -0.07155 0.01763 0.000001000.00000 150 D70 -0.00839 -0.11367 0.000001000.00000 151 D71 0.06290 -0.02226 0.000001000.00000 152 D72 -0.00273 -0.00213 0.000001000.00000 153 D73 0.06042 -0.13344 0.000001000.00000 154 D74 -0.00155 0.10748 0.000001000.00000 155 D75 -0.06718 0.12761 0.000001000.00000 156 D76 -0.00402 -0.00370 0.000001000.00000 157 D77 0.15369 0.00460 0.000001000.00000 158 D78 0.12998 -0.00059 0.000001000.00000 159 D79 0.12080 0.01999 0.000001000.00000 160 D80 0.09709 0.01479 0.000001000.00000 161 D81 0.19060 -0.10793 0.000001000.00000 162 D82 0.16689 -0.11312 0.000001000.00000 163 D83 -0.04181 0.01631 0.000001000.00000 164 D84 -0.03480 -0.05786 0.000001000.00000 165 D85 -0.11381 0.08998 0.000001000.00000 166 D86 -0.14914 0.00469 0.000001000.00000 167 D87 -0.12249 -0.00500 0.000001000.00000 168 D88 -0.11610 -0.01637 0.000001000.00000 169 D89 -0.08945 -0.02607 0.000001000.00000 170 D90 -0.18494 0.11510 0.000001000.00000 171 D91 -0.15829 0.10540 0.000001000.00000 172 D92 0.03285 -0.01326 0.000001000.00000 173 D93 0.02373 0.06625 0.000001000.00000 174 D94 0.10128 -0.08416 0.000001000.00000 175 D95 0.19189 0.02905 0.000001000.00000 176 D96 0.17209 0.03683 0.000001000.00000 177 D97 -0.19366 -0.03032 0.000001000.00000 178 D98 -0.17590 -0.02630 0.000001000.00000 179 D99 0.02439 0.05317 0.000001000.00000 180 D100 -0.00702 -0.05946 0.000001000.00000 RFO step: Lambda0=1.886643605D-08 Lambda=-6.81574063D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05259755 RMS(Int)= 0.00272469 Iteration 2 RMS(Cart)= 0.00270205 RMS(Int)= 0.00109643 Iteration 3 RMS(Cart)= 0.00000618 RMS(Int)= 0.00109642 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87694 0.00039 0.00000 0.00582 0.00656 2.88350 R2 2.81697 -0.00004 0.00000 0.00312 0.00316 2.82014 R3 2.12818 -0.00002 0.00000 0.00040 0.00040 2.12858 R4 2.12116 -0.00003 0.00000 -0.00231 -0.00208 2.11908 R5 2.81718 -0.00030 0.00000 -0.00693 -0.00907 2.80811 R6 2.12830 -0.00003 0.00000 -0.00026 -0.00026 2.12804 R7 2.12098 0.00000 0.00000 0.00274 0.00290 2.12389 R8 2.63077 0.00086 0.00000 0.04713 0.04709 2.67786 R9 4.08726 -0.00003 0.00000 -0.02967 -0.03084 4.05641 R10 2.08307 0.00006 0.00000 0.00527 0.00527 2.08833 R11 2.64044 0.00009 0.00000 -0.00352 -0.00301 2.63742 R12 2.07967 0.00010 0.00000 0.00297 0.00297 2.08264 R13 2.63381 -0.00083 0.00000 -0.03760 -0.03708 2.59673 R14 2.08002 -0.00008 0.00000 -0.00585 -0.00585 2.07417 R15 4.08795 0.00002 0.00000 -0.01512 -0.01433 4.07363 R16 2.08350 -0.00017 0.00000 -0.00713 -0.00713 2.07636 R17 2.66137 0.00003 0.00000 0.00077 -0.00072 2.66066 R18 2.81428 0.00006 0.00000 0.00376 0.00367 2.81795 R19 2.06538 -0.00004 0.00000 -0.00079 -0.00159 2.06379 R20 2.81418 0.00003 0.00000 0.00400 0.00396 2.81814 R21 2.06540 -0.00001 0.00000 0.00149 0.00154 2.06693 R22 2.66260 -0.00001 0.00000 -0.00324 -0.00304 2.65956 R23 2.30663 -0.00013 0.00000 -0.00237 -0.00237 2.30426 R24 2.66259 -0.00004 0.00000 -0.00317 -0.00299 2.65960 R25 2.30661 -0.00010 0.00000 -0.00142 -0.00142 2.30520 R26 4.22212 -0.00010 0.00000 0.11776 0.11726 4.33938 R27 4.22525 -0.00001 0.00000 -0.14350 -0.14133 4.08392 A1 1.98190 0.00007 0.00000 0.00476 0.00146 1.98336 A2 1.90341 0.00005 0.00000 -0.00447 -0.00404 1.89938 A3 1.91954 -0.00009 0.00000 -0.00878 -0.00644 1.91310 A4 1.87580 -0.00007 0.00000 -0.01060 -0.00890 1.86689 A5 1.92111 0.00003 0.00000 0.00987 0.00977 1.93088 A6 1.85734 0.00000 0.00000 0.00943 0.00844 1.86578 A7 1.98223 -0.00010 0.00000 -0.00660 -0.00772 1.97451 A8 1.90322 0.00005 0.00000 0.00104 0.00116 1.90438 A9 1.91920 0.00006 0.00000 -0.01025 -0.00767 1.91152 A10 1.87534 0.00000 0.00000 -0.00212 -0.00144 1.87389 A11 1.92190 -0.00002 0.00000 0.02113 0.01855 1.94046 A12 1.85716 0.00001 0.00000 -0.00299 -0.00264 1.85453 A13 2.09279 -0.00013 0.00000 0.00233 0.00247 2.09526 A14 1.65532 0.00010 0.00000 -0.00093 -0.00298 1.65234 A15 2.02951 -0.00001 0.00000 -0.00933 -0.00960 2.01991 A16 1.68957 -0.00013 0.00000 -0.01288 -0.01171 1.67786 A17 2.09379 0.00014 0.00000 0.01460 0.01469 2.10848 A18 1.70979 0.00001 0.00000 -0.00586 -0.00546 1.70433 A19 2.06312 -0.00011 0.00000 0.00358 0.00258 2.06569 A20 2.10727 0.00010 0.00000 0.00679 0.00660 2.11387 A21 2.10047 -0.00001 0.00000 -0.00198 -0.00219 2.09828 A22 2.06333 0.00014 0.00000 -0.00453 -0.00512 2.05821 A23 2.09994 0.00000 0.00000 0.01300 0.01246 2.11240 A24 2.10754 -0.00015 0.00000 0.00101 0.00036 2.10790 A25 2.09332 0.00009 0.00000 -0.00541 -0.00564 2.08768 A26 1.65487 -0.00004 0.00000 0.02388 0.02216 1.67703 A27 2.02883 0.00002 0.00000 0.00124 0.00181 2.03064 A28 1.68782 0.00006 0.00000 -0.00054 0.00029 1.68811 A29 2.09456 -0.00013 0.00000 0.00283 0.00266 2.09722 A30 1.71041 0.00002 0.00000 -0.01976 -0.01930 1.69111 A31 1.87690 0.00005 0.00000 0.01531 0.01417 1.89107 A32 1.74566 -0.00002 0.00000 0.02084 0.02090 1.76656 A33 1.54841 -0.00001 0.00000 -0.03537 -0.03467 1.51374 A34 1.86747 0.00000 0.00000 -0.00103 -0.00059 1.86688 A35 2.20191 -0.00003 0.00000 0.01842 0.01733 2.21924 A36 2.10250 0.00002 0.00000 -0.01628 -0.01547 2.08703 A37 1.87803 0.00000 0.00000 -0.01222 -0.01197 1.86606 A38 1.74339 0.00009 0.00000 0.07711 0.07665 1.82003 A39 1.54879 -0.00009 0.00000 -0.06713 -0.06629 1.48250 A40 1.86775 -0.00008 0.00000 -0.00576 -0.00557 1.86218 A41 2.20165 0.00006 0.00000 0.03362 0.03046 2.23211 A42 2.10275 0.00004 0.00000 -0.02193 -0.01879 2.08396 A43 1.90241 0.00010 0.00000 0.00795 0.00766 1.91007 A44 2.35221 -0.00004 0.00000 -0.00631 -0.00620 2.34601 A45 2.02852 -0.00006 0.00000 -0.00177 -0.00168 2.02684 A46 1.90255 0.00005 0.00000 0.00514 0.00473 1.90728 A47 2.35215 -0.00001 0.00000 -0.00386 -0.00375 2.34840 A48 2.02846 -0.00004 0.00000 -0.00114 -0.00103 2.02743 A49 1.88457 -0.00007 0.00000 -0.00643 -0.00651 1.87806 A50 1.74638 -0.00001 0.00000 -0.07802 -0.07772 1.66866 A51 1.74194 -0.00003 0.00000 0.00987 0.00564 1.74757 A52 1.82085 0.00002 0.00000 0.05309 0.05118 1.87203 A53 1.82591 0.00004 0.00000 0.02077 0.01413 1.84004 D1 -0.00533 -0.00002 0.00000 0.12088 0.12090 0.11557 D2 2.08532 -0.00005 0.00000 0.11465 0.11491 2.20022 D3 -2.16777 0.00002 0.00000 0.10585 0.10809 -2.05967 D4 -2.09647 -0.00001 0.00000 0.13437 0.13404 -1.96244 D5 -0.00583 -0.00004 0.00000 0.12814 0.12805 0.12221 D6 2.02427 0.00003 0.00000 0.11934 0.12123 2.14550 D7 2.15609 0.00001 0.00000 0.13055 0.12982 2.28592 D8 -2.03645 -0.00002 0.00000 0.12433 0.12383 -1.91262 D9 -0.00635 0.00005 0.00000 0.11553 0.11702 0.11067 D10 -0.55773 -0.00011 0.00000 -0.10471 -0.10444 -0.66217 D11 1.19786 -0.00004 0.00000 -0.09202 -0.09195 1.10591 D12 2.96721 -0.00003 0.00000 -0.10171 -0.10188 2.86534 D13 1.54904 -0.00005 0.00000 -0.11471 -0.11473 1.43431 D14 -2.97855 0.00001 0.00000 -0.10201 -0.10224 -3.08079 D15 -1.20920 0.00002 0.00000 -0.11171 -0.11216 -1.32136 D16 -2.71829 -0.00007 0.00000 -0.10425 -0.10459 -2.82289 D17 -0.96270 -0.00001 0.00000 -0.09155 -0.09210 -1.05480 D18 0.80665 0.00000 0.00000 -0.10125 -0.10203 0.70462 D19 -1.60951 -0.00003 0.00000 0.05245 0.05291 -1.55660 D20 0.58687 0.00002 0.00000 0.05932 0.05712 0.64399 D21 2.61434 -0.00004 0.00000 0.05703 0.05633 2.67067 D22 0.56646 -0.00009 0.00000 -0.09311 -0.09335 0.47311 D23 -1.19135 0.00003 0.00000 -0.07793 -0.07832 -1.26967 D24 -2.96036 -0.00003 0.00000 -0.06909 -0.06890 -3.02926 D25 -1.53995 -0.00009 0.00000 -0.08883 -0.08903 -1.62898 D26 2.98542 0.00003 0.00000 -0.07365 -0.07400 2.91142 D27 1.21641 -0.00003 0.00000 -0.06481 -0.06458 1.15183 D28 2.72743 -0.00009 0.00000 -0.09515 -0.09488 2.63255 D29 0.96962 0.00003 0.00000 -0.07997 -0.07985 0.88977 D30 -0.79939 -0.00003 0.00000 -0.07113 -0.07043 -0.86982 D31 1.60235 -0.00008 0.00000 0.11109 0.10949 1.71184 D32 -0.59477 0.00001 0.00000 0.11181 0.11171 -0.48306 D33 -2.62200 0.00002 0.00000 0.10523 0.10538 -2.51662 D34 -0.58854 -0.00002 0.00000 0.00821 0.00950 -0.57904 D35 2.72053 0.00005 0.00000 -0.04811 -0.04735 2.67318 D36 1.14977 -0.00001 0.00000 -0.00014 -0.00054 1.14922 D37 -1.82434 0.00006 0.00000 -0.05646 -0.05740 -1.88175 D38 2.95250 -0.00004 0.00000 -0.01130 -0.01068 2.94182 D39 -0.02161 0.00003 0.00000 -0.06761 -0.06753 -0.08915 D40 1.10979 0.00000 0.00000 -0.02786 -0.02740 1.08239 D41 3.05628 -0.00006 0.00000 -0.00639 -0.00544 3.05084 D42 -1.11957 -0.00003 0.00000 -0.03544 -0.03442 -1.15400 D43 -1.00092 0.00014 0.00000 -0.02787 -0.02744 -1.02836 D44 0.94558 0.00008 0.00000 -0.00640 -0.00548 0.94010 D45 3.05291 0.00011 0.00000 -0.03544 -0.03447 3.01844 D46 -3.12397 0.00001 0.00000 -0.03859 -0.03869 3.12052 D47 -1.17747 -0.00004 0.00000 -0.01711 -0.01674 -1.19421 D48 0.92986 -0.00001 0.00000 -0.04616 -0.04572 0.88414 D49 -0.00070 0.00001 0.00000 0.02424 0.02426 0.02355 D50 -2.97519 0.00005 0.00000 -0.03926 -0.03985 -3.01504 D51 2.97408 -0.00004 0.00000 0.08120 0.08146 3.05554 D52 -0.00040 0.00000 0.00000 0.01770 0.01735 0.01695 D53 0.58670 0.00002 0.00000 0.02091 0.01971 0.60641 D54 -1.15013 0.00001 0.00000 -0.00564 -0.00522 -1.15535 D55 -2.95271 -0.00002 0.00000 0.01735 0.01676 -2.93595 D56 -2.72275 -0.00001 0.00000 0.08589 0.08485 -2.63790 D57 1.82360 -0.00002 0.00000 0.05935 0.05993 1.88353 D58 0.02102 -0.00005 0.00000 0.08233 0.08191 0.10293 D59 -1.10366 0.00001 0.00000 -0.02053 -0.01975 -1.12341 D60 -3.05042 0.00000 0.00000 -0.03275 -0.03268 -3.08310 D61 1.12559 -0.00001 0.00000 -0.01102 -0.01150 1.11409 D62 1.00721 0.00011 0.00000 -0.02166 -0.02116 0.98604 D63 -0.93956 0.00010 0.00000 -0.03388 -0.03409 -0.97365 D64 -3.04673 0.00009 0.00000 -0.01215 -0.01292 -3.05965 D65 3.13078 0.00000 0.00000 -0.02330 -0.02258 3.10821 D66 1.18402 -0.00001 0.00000 -0.03552 -0.03550 1.14852 D67 -0.92315 -0.00002 0.00000 -0.01379 -0.01433 -0.93748 D68 -0.00418 0.00009 0.00000 0.04638 0.04594 0.04175 D69 -1.86452 0.00003 0.00000 -0.03309 -0.03321 -1.89773 D70 1.77119 0.00000 0.00000 -0.03661 -0.03846 1.73274 D71 1.85812 0.00009 0.00000 0.07578 0.07535 1.93347 D72 -0.00221 0.00003 0.00000 -0.00369 -0.00380 -0.00601 D73 -2.64968 -0.00001 0.00000 -0.00720 -0.00904 -2.65873 D74 -1.77827 0.00008 0.00000 0.07214 0.07235 -1.70592 D75 2.64458 0.00002 0.00000 -0.00733 -0.00680 2.63778 D76 -0.00289 -0.00001 0.00000 -0.01084 -0.01204 -0.01493 D77 1.95186 0.00000 0.00000 0.01816 0.01735 1.96921 D78 -1.19839 -0.00001 0.00000 0.04018 0.03954 -1.15884 D79 -0.00225 -0.00004 0.00000 -0.00658 -0.00655 -0.00880 D80 3.13069 -0.00006 0.00000 0.01544 0.01565 -3.13685 D81 -2.68290 -0.00002 0.00000 -0.01467 -0.01456 -2.69746 D82 0.45003 -0.00004 0.00000 0.00735 0.00763 0.45767 D83 -0.67934 -0.00001 0.00000 0.02697 0.02700 -0.65234 D84 1.25648 0.00003 0.00000 0.02366 0.02206 1.27855 D85 -2.43999 0.00002 0.00000 0.02522 0.02406 -2.41593 D86 -1.94853 -0.00001 0.00000 -0.00289 -0.00367 -1.95220 D87 1.20419 -0.00003 0.00000 0.01217 0.01166 1.21585 D88 0.00599 0.00000 0.00000 0.01285 0.01305 0.01904 D89 -3.12448 -0.00003 0.00000 0.02791 0.02838 -3.09610 D90 2.68710 0.00004 0.00000 0.03467 0.03410 2.72120 D91 -0.44337 0.00001 0.00000 0.04973 0.04943 -0.39394 D92 0.67337 -0.00004 0.00000 0.09194 0.09237 0.76574 D93 -1.26411 0.00002 0.00000 0.15072 0.15302 -1.11109 D94 2.43163 0.00001 0.00000 0.13979 0.14146 2.57309 D95 -0.00739 -0.00002 0.00000 -0.01695 -0.01709 -0.02448 D96 3.12540 0.00000 0.00000 -0.02891 -0.02933 3.09607 D97 0.00601 0.00004 0.00000 0.01462 0.01464 0.02065 D98 -3.12873 0.00005 0.00000 -0.00278 -0.00295 -3.13169 D99 0.35622 0.00001 0.00000 -0.06480 -0.06415 0.29207 D100 -0.34407 -0.00003 0.00000 -0.17806 -0.17890 -0.52296 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.237013 0.001800 NO RMS Displacement 0.052407 0.001200 NO Predicted change in Energy=-2.029106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.399018 -0.773190 -0.540188 2 6 0 2.362043 0.750155 -0.619999 3 6 0 1.324926 1.355563 0.255227 4 6 0 0.903244 0.680204 1.427463 5 6 0 0.878266 -0.715188 1.415852 6 6 0 1.292457 -1.356791 0.273473 7 6 0 -0.309987 -0.672160 -0.995531 8 6 0 -0.323337 0.735543 -0.972182 9 6 0 -1.531597 1.139723 -0.197125 10 6 0 -1.503634 -1.131370 -0.228719 11 8 0 -2.206791 -0.010757 0.251456 12 8 0 -1.965579 -2.221930 0.063405 13 8 0 -2.041519 2.208819 0.092454 14 1 0 3.365387 -1.088403 -0.054860 15 1 0 2.398209 -1.204466 -1.575308 16 1 0 3.358600 1.160770 -0.293809 17 1 0 2.226089 1.067018 -1.689715 18 1 0 1.184985 2.446636 0.149310 19 1 0 0.503871 1.235018 2.291915 20 1 0 0.449564 -1.280417 2.253388 21 1 0 1.109794 -2.432927 0.147582 22 1 0 0.112895 -1.314993 -1.770540 23 1 0 0.094723 1.423659 -1.712497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525882 0.000000 3 C 2.513553 1.485985 0.000000 4 C 2.867289 2.514973 1.417061 0.000000 5 C 2.478335 2.914363 2.415484 1.395664 0.000000 6 C 1.492351 2.526169 2.712610 2.373295 1.374132 7 C 2.748864 3.050205 2.889463 3.028485 2.688599 8 C 3.142310 2.708415 2.146562 2.695527 3.041575 9 C 4.384822 3.935864 2.900161 2.962921 3.442359 10 C 3.931412 4.317024 3.797340 3.437704 2.924256 11 O 4.735133 4.713032 3.786802 3.395989 3.371887 12 O 4.638198 5.294208 4.864429 4.302695 3.490965 13 O 5.386185 4.693256 3.476707 3.576387 4.338934 14 H 1.126398 2.169418 3.198844 3.374522 2.913426 15 H 1.121371 2.175883 3.325138 3.847537 3.390673 16 H 2.172948 1.126113 2.115471 3.036856 3.548833 17 H 2.176621 1.123912 2.162904 3.408276 3.825890 18 H 3.509497 2.203486 1.105099 2.198485 3.419845 19 H 3.955413 3.488143 2.199263 1.102086 2.170475 20 H 3.444084 4.004641 3.421592 2.175319 1.097604 21 H 2.211301 3.505613 3.796120 3.372291 2.147730 22 H 2.652108 3.263013 3.564354 3.851323 3.331465 23 H 3.392673 2.605360 2.321632 3.326527 3.869777 6 7 8 9 10 6 C 0.000000 7 C 2.155671 0.000000 8 C 2.922381 1.407960 0.000000 9 C 3.798596 2.326522 1.491298 0.000000 10 C 2.849761 1.491196 2.330494 2.271485 0.000000 11 O 3.749271 2.364381 2.366782 1.407380 1.407399 12 O 3.377483 2.502822 3.537803 3.399549 1.219857 13 O 4.884848 3.532981 2.501228 1.219361 3.398432 14 H 2.115862 3.816608 4.216034 5.381937 4.872314 15 H 2.159603 2.820252 3.396205 4.778911 4.128320 16 H 3.305884 4.160598 3.767979 4.891198 5.375822 17 H 3.255860 3.152509 2.669139 4.043924 4.569273 18 H 3.806971 3.643144 2.541775 3.034445 4.491515 19 H 3.378380 3.886772 3.404127 3.216759 3.997933 20 H 2.153222 3.391514 3.881465 3.973297 3.161970 21 H 1.098764 2.534322 3.653346 4.456412 2.943750 22 H 2.360319 1.092109 2.243294 3.347480 2.241449 23 H 3.620711 2.251730 1.093775 2.240957 3.359243 11 12 13 14 15 11 O 0.000000 12 O 2.232226 0.000000 13 O 2.231393 4.431496 0.000000 14 H 5.683689 5.451428 6.334667 0.000000 15 H 5.095885 4.771086 5.843213 1.805732 0.000000 16 H 5.713438 6.318001 5.514426 2.261840 2.856384 17 H 4.957839 5.608983 4.763645 2.935403 2.280866 18 H 4.189673 5.632845 3.235756 4.158406 4.216251 19 H 3.614294 4.797388 3.502132 4.369658 4.949244 20 H 3.560336 3.393433 4.801031 3.723829 4.296732 21 H 4.108216 3.083751 5.610671 2.633710 2.477394 22 H 3.342221 2.916495 4.530949 3.684238 2.296300 23 H 3.348377 4.548515 2.904798 4.444712 3.497415 16 17 18 19 20 16 H 0.000000 17 H 1.799979 0.000000 18 H 2.564062 2.523739 0.000000 19 H 3.852397 4.341387 2.553956 0.000000 20 H 4.572756 4.920828 4.342685 2.516316 0.000000 21 H 4.262231 4.107479 4.880143 4.291752 2.489699 22 H 4.341053 3.185294 4.357185 4.812376 4.038135 23 H 3.568568 2.161119 2.387777 4.029678 4.813126 21 22 23 21 H 0.000000 22 H 2.433676 0.000000 23 H 4.400400 2.739327 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.440057 0.729097 -0.507104 2 6 0 -2.379549 -0.793974 -0.577167 3 6 0 -1.319450 -1.376399 0.286039 4 6 0 -0.890909 -0.686112 1.447038 5 6 0 -0.888800 0.709386 1.425603 6 6 0 -1.330805 1.336187 0.285432 7 6 0 0.262945 0.668642 -1.003469 8 6 0 0.299533 -0.738463 -0.970806 9 6 0 1.525927 -1.117630 -0.211755 10 6 0 1.460567 1.152438 -0.258278 11 8 0 2.189117 0.046723 0.218568 12 8 0 1.909139 2.252339 0.019304 13 8 0 2.057534 -2.176294 0.077153 14 1 0 -3.403880 1.032058 -0.009076 15 1 0 -2.462105 1.153059 -1.545008 16 1 0 -3.364189 -1.218333 -0.232880 17 1 0 -2.254852 -1.116095 -1.646685 18 1 0 -1.163428 -2.465786 0.185361 19 1 0 -0.469383 -1.228326 2.308963 20 1 0 -0.456572 1.287326 2.252585 21 1 0 -1.167609 2.414224 0.149461 22 1 0 -0.182145 1.299109 -1.776197 23 1 0 -0.118568 -1.438418 -1.699914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2648532 0.8410343 0.6407327 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 467.5940325340 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.004363 0.003931 -0.008868 Ang= 1.22 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) = -0.490961965236E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 0.000120973 0.001667853 -0.001005246 2 6 0.002802996 -0.004374925 0.000717277 3 6 -0.013444902 -0.009464236 0.018365130 4 6 0.009559390 0.013652219 -0.012731086 5 6 -0.001721061 0.014715056 0.017872616 6 6 0.005815153 -0.009848150 -0.021384626 7 6 -0.000701699 -0.003061878 -0.000948394 8 6 0.001143119 0.002555107 0.001808515 9 6 0.001401074 0.000406014 0.000006819 10 6 0.002911070 -0.000241293 0.001646691 11 8 0.000562252 0.000153710 -0.001472992 12 8 -0.001044225 -0.001976382 -0.000381192 13 8 -0.000685220 0.002813676 0.001129933 14 1 0.000015095 -0.000430043 -0.000633172 15 1 -0.000474374 -0.000587732 0.000188122 16 1 0.000385840 -0.000362455 -0.000173728 17 1 -0.000625398 0.000801786 0.001377899 18 1 0.000150174 -0.002345038 0.003254859 19 1 -0.001043679 0.000324436 -0.003482998 20 1 -0.003524119 0.000182557 0.001600093 21 1 0.000827428 -0.003553648 -0.000242828 22 1 0.000007413 0.001131896 -0.002216284 23 1 -0.002437300 -0.002158533 -0.003295410 ------------------------------------------------------------------- Cartesian Forces: Max 0.021384626 RMS 0.005833787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022928716 RMS 0.002722515 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 23 26 27 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 --- -0.06862 -0.00197 0.00116 0.00763 0.01017 Eigenvalues --- 0.01280 0.01546 0.01712 0.01969 0.02026 Eigenvalues --- 0.02270 0.02891 0.03141 0.03342 0.03496 Eigenvalues --- 0.03619 0.03795 0.04266 0.04586 0.04746 Eigenvalues --- 0.04926 0.05543 0.06027 0.06738 0.07095 Eigenvalues --- 0.07189 0.07312 0.07960 0.08817 0.09095 Eigenvalues --- 0.09194 0.10715 0.11415 0.14209 0.15910 Eigenvalues --- 0.15935 0.17639 0.21472 0.21882 0.23923 Eigenvalues --- 0.24302 0.24995 0.28897 0.30296 0.30846 Eigenvalues --- 0.31028 0.32386 0.32742 0.32831 0.32928 Eigenvalues --- 0.33370 0.33378 0.34728 0.34782 0.35683 Eigenvalues --- 0.38905 0.40500 0.43923 0.44743 0.58295 Eigenvalues --- 0.64345 0.99592 1.060651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 R13 D73 R17 1 0.54298 0.54086 -0.13446 -0.13443 -0.13313 D75 R8 R11 D34 D35 1 0.13121 -0.12577 0.12042 0.11959 0.11670 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.05097 0.00968 -0.00147 -0.06862 2 R2 -0.02750 -0.03233 -0.00003 -0.00197 3 R3 0.04465 0.00761 -0.00077 0.00116 4 R4 0.04214 0.00613 -0.00004 0.00763 5 R5 -0.04013 -0.03526 0.00188 0.01017 6 R6 0.04425 0.00644 0.00047 0.01280 7 R7 0.04359 0.00639 0.00213 0.01546 8 R8 0.05494 -0.12577 0.00026 0.01712 9 R9 -0.30312 0.54086 0.00045 0.01969 10 R10 0.03081 -0.00271 0.00109 0.02026 11 R11 -0.02352 0.12042 0.00023 0.02270 12 R12 0.02349 0.00340 -0.00045 0.02891 13 R13 -0.00479 -0.13446 0.00054 0.03141 14 R14 0.01703 0.00304 0.00066 0.03342 15 R15 -0.29011 0.54298 -0.00103 0.03496 16 R16 0.02168 -0.00343 0.00011 0.03619 17 R17 0.04530 -0.13313 -0.00059 0.03795 18 R18 0.02135 -0.00016 -0.00124 0.04266 19 R19 0.02032 -0.00510 0.00100 0.04586 20 R20 0.02200 0.00040 0.00066 0.04746 21 R21 0.02474 -0.00465 -0.00114 0.04926 22 R22 0.01305 -0.00778 0.00045 0.05543 23 R23 0.02856 -0.00598 -0.00008 0.06027 24 R24 0.01269 -0.00761 0.00038 0.06738 25 R25 0.02928 -0.00624 0.00092 0.07095 26 R26 -0.06221 0.04582 0.00038 0.07189 27 R27 -0.25039 0.04121 0.00025 0.07312 28 A1 0.00403 0.02131 -0.00049 0.07960 29 A2 -0.00465 -0.01025 0.00168 0.08817 30 A3 -0.02040 0.00196 0.00126 0.09095 31 A4 0.00463 -0.02530 -0.00074 0.09194 32 A5 0.00049 0.00477 -0.00090 0.10715 33 A6 0.01756 0.00574 -0.00058 0.11415 34 A7 0.00242 0.01681 0.00150 0.14209 35 A8 -0.00206 -0.01073 -0.00166 0.15910 36 A9 -0.02100 0.00325 0.00013 0.15935 37 A10 0.00802 -0.02600 0.00493 0.17639 38 A11 0.00249 0.01017 -0.00084 0.21472 39 A12 0.01139 0.00472 0.00003 0.21882 40 A13 -0.00612 0.02164 -0.00174 0.23923 41 A14 0.02335 -0.06200 -0.00058 0.24302 42 A15 -0.01481 -0.00116 -0.00003 0.24995 43 A16 -0.02531 -0.03001 0.00261 0.28897 44 A17 0.01958 0.02493 0.00077 0.30296 45 A18 0.00650 -0.03301 0.00104 0.30846 46 A19 -0.00873 0.01767 0.00040 0.31028 47 A20 0.00934 0.01417 -0.00006 0.32386 48 A21 0.01232 -0.03136 0.00012 0.32742 49 A22 -0.01260 0.01820 0.00068 0.32831 50 A23 0.02195 -0.03057 -0.00035 0.32928 51 A24 0.00322 0.01291 -0.00088 0.33370 52 A25 -0.01238 0.02659 -0.00027 0.33378 53 A26 0.04068 -0.06085 0.00114 0.34728 54 A27 -0.00447 -0.00324 -0.00059 0.34782 55 A28 -0.01681 -0.03325 0.00360 0.35683 56 A29 0.00934 0.02442 0.00264 0.38905 57 A30 -0.00368 -0.02925 -0.03085 0.40500 58 A31 0.01929 -0.01256 0.01615 0.43923 59 A32 0.06909 -0.02355 0.00322 0.44743 60 A33 -0.01019 -0.08319 -0.00140 0.58295 61 A34 -0.01135 0.01666 0.00099 0.64345 62 A35 -0.01369 0.03048 -0.00070 0.99592 63 A36 -0.01068 0.01444 0.00394 1.06065 64 A37 0.00206 -0.01698 0.000001000.00000 65 A38 0.10933 -0.02333 0.000001000.00000 66 A39 -0.03546 -0.07893 0.000001000.00000 67 A40 -0.01605 0.01737 0.000001000.00000 68 A41 -0.00469 0.02915 0.000001000.00000 69 A42 -0.01017 0.01367 0.000001000.00000 70 A43 0.02840 -0.00779 0.000001000.00000 71 A44 0.05421 0.01086 0.000001000.00000 72 A45 -0.08321 -0.00283 0.000001000.00000 73 A46 0.02558 -0.00709 0.000001000.00000 74 A47 0.05656 0.01095 0.000001000.00000 75 A48 -0.08214 -0.00376 0.000001000.00000 76 A49 -0.02342 -0.01837 0.000001000.00000 77 A50 -0.08329 0.05743 0.000001000.00000 78 A51 -0.03091 0.06448 0.000001000.00000 79 A52 0.03200 0.06484 0.000001000.00000 80 A53 0.00651 0.05147 0.000001000.00000 81 D1 0.08731 0.00190 0.000001000.00000 82 D2 0.09756 -0.02751 0.000001000.00000 83 D3 0.09834 -0.02608 0.000001000.00000 84 D4 0.08213 0.02741 0.000001000.00000 85 D5 0.09238 -0.00201 0.000001000.00000 86 D6 0.09316 -0.00058 0.000001000.00000 87 D7 0.07512 0.02526 0.000001000.00000 88 D8 0.08537 -0.00416 0.000001000.00000 89 D9 0.08615 -0.00272 0.000001000.00000 90 D10 -0.09504 0.11140 0.000001000.00000 91 D11 -0.09304 0.04180 0.000001000.00000 92 D12 -0.07679 -0.02396 0.000001000.00000 93 D13 -0.09524 0.09425 0.000001000.00000 94 D14 -0.09324 0.02465 0.000001000.00000 95 D15 -0.07699 -0.04111 0.000001000.00000 96 D16 -0.07146 0.08920 0.000001000.00000 97 D17 -0.06946 0.01959 0.000001000.00000 98 D18 -0.05320 -0.04616 0.000001000.00000 99 D19 0.01156 0.03295 0.000001000.00000 100 D20 0.00229 0.06519 0.000001000.00000 101 D21 0.01803 0.04085 0.000001000.00000 102 D22 -0.04692 -0.11143 0.000001000.00000 103 D23 -0.03023 -0.04301 0.000001000.00000 104 D24 -0.04677 0.02568 0.000001000.00000 105 D25 -0.05128 -0.09069 0.000001000.00000 106 D26 -0.03459 -0.02228 0.000001000.00000 107 D27 -0.05113 0.04642 0.000001000.00000 108 D28 -0.07093 -0.08666 0.000001000.00000 109 D29 -0.05424 -0.01824 0.000001000.00000 110 D30 -0.07078 0.05045 0.000001000.00000 111 D31 0.10658 -0.02824 0.000001000.00000 112 D32 0.11707 -0.05958 0.000001000.00000 113 D33 0.09963 -0.03661 0.000001000.00000 114 D34 -0.00890 0.11959 0.000001000.00000 115 D35 -0.14314 0.11670 0.000001000.00000 116 D36 0.00199 0.03314 0.000001000.00000 117 D37 -0.13224 0.03025 0.000001000.00000 118 D38 -0.00156 -0.01911 0.000001000.00000 119 D39 -0.13580 -0.02200 0.000001000.00000 120 D40 -0.03746 0.00712 0.000001000.00000 121 D41 -0.00686 0.00953 0.000001000.00000 122 D42 -0.02154 0.00361 0.000001000.00000 123 D43 -0.03125 0.00068 0.000001000.00000 124 D44 -0.00065 0.00310 0.000001000.00000 125 D45 -0.01533 -0.00282 0.000001000.00000 126 D46 -0.04707 -0.01121 0.000001000.00000 127 D47 -0.01647 -0.00880 0.000001000.00000 128 D48 -0.03116 -0.01472 0.000001000.00000 129 D49 0.01721 -0.00108 0.000001000.00000 130 D50 -0.12083 -0.00795 0.000001000.00000 131 D51 0.15003 0.00473 0.000001000.00000 132 D52 0.01198 -0.00214 0.000001000.00000 133 D53 0.02900 -0.11458 0.000001000.00000 134 D54 -0.00576 -0.02932 0.000001000.00000 135 D55 0.00672 0.01988 0.000001000.00000 136 D56 0.16784 -0.11042 0.000001000.00000 137 D57 0.13308 -0.02515 0.000001000.00000 138 D58 0.14556 0.02405 0.000001000.00000 139 D59 0.01043 -0.00919 0.000001000.00000 140 D60 -0.01411 -0.01294 0.000001000.00000 141 D61 -0.00444 -0.01031 0.000001000.00000 142 D62 0.00264 -0.00063 0.000001000.00000 143 D63 -0.02190 -0.00437 0.000001000.00000 144 D64 -0.01223 -0.00174 0.000001000.00000 145 D65 0.00786 0.01117 0.000001000.00000 146 D66 -0.01667 0.00742 0.000001000.00000 147 D67 -0.00700 0.01005 0.000001000.00000 148 D68 0.03153 -0.00256 0.000001000.00000 149 D69 -0.08623 0.02367 0.000001000.00000 150 D70 -0.01577 -0.10971 0.000001000.00000 151 D71 0.11340 -0.02728 0.000001000.00000 152 D72 -0.00435 -0.00105 0.000001000.00000 153 D73 0.06610 -0.13443 0.000001000.00000 154 D74 0.03567 0.10498 0.000001000.00000 155 D75 -0.08209 0.13121 0.000001000.00000 156 D76 -0.01163 -0.00217 0.000001000.00000 157 D77 0.12462 0.00143 0.000001000.00000 158 D78 0.12524 -0.00839 0.000001000.00000 159 D79 0.07845 0.01932 0.000001000.00000 160 D80 0.07907 0.00949 0.000001000.00000 161 D81 0.15016 -0.10638 0.000001000.00000 162 D82 0.15078 -0.11621 0.000001000.00000 163 D83 -0.00116 0.01472 0.000001000.00000 164 D84 0.01232 -0.06002 0.000001000.00000 165 D85 -0.07434 0.08825 0.000001000.00000 166 D86 -0.11413 0.00457 0.000001000.00000 167 D87 -0.08248 -0.00769 0.000001000.00000 168 D88 -0.07091 -0.01754 0.000001000.00000 169 D89 -0.03925 -0.02979 0.000001000.00000 170 D90 -0.13219 0.10737 0.000001000.00000 171 D91 -0.10054 0.09512 0.000001000.00000 172 D92 0.09171 -0.01869 0.000001000.00000 173 D93 0.11774 0.06073 0.000001000.00000 174 D94 0.19705 -0.08895 0.000001000.00000 175 D95 0.11996 0.03006 0.000001000.00000 176 D96 0.09676 0.04006 0.000001000.00000 177 D97 -0.12265 -0.03048 0.000001000.00000 178 D98 -0.12211 -0.02254 0.000001000.00000 179 D99 -0.04762 0.04802 0.000001000.00000 180 D100 -0.12391 -0.05824 0.000001000.00000 RFO step: Lambda0=3.145011020D-05 Lambda=-4.13662785D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.790 Iteration 1 RMS(Cart)= 0.05538446 RMS(Int)= 0.00312097 Iteration 2 RMS(Cart)= 0.00308455 RMS(Int)= 0.00068691 Iteration 3 RMS(Cart)= 0.00000375 RMS(Int)= 0.00068690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88350 -0.00194 0.00000 -0.00668 -0.00682 2.87668 R2 2.82014 -0.00283 0.00000 0.00181 0.00282 2.82296 R3 2.12858 -0.00014 0.00000 -0.00104 -0.00104 2.12754 R4 2.11908 0.00035 0.00000 0.00194 0.00268 2.12176 R5 2.80811 0.00565 0.00000 0.00668 0.00563 2.81374 R6 2.12804 0.00016 0.00000 -0.00294 -0.00294 2.12511 R7 2.12389 -0.00018 0.00000 -0.00053 -0.00105 2.12283 R8 2.67786 -0.02070 0.00000 -0.01535 -0.01537 2.66249 R9 4.05641 0.00118 0.00000 0.01565 0.01533 4.07175 R10 2.08833 -0.00265 0.00000 -0.00098 -0.00098 2.08736 R11 2.63742 0.00011 0.00000 -0.00177 -0.00162 2.63580 R12 2.08264 -0.00219 0.00000 0.00053 0.00053 2.08317 R13 2.59673 0.02293 0.00000 0.00931 0.00947 2.60621 R14 2.07417 0.00250 0.00000 0.00282 0.00282 2.07699 R15 4.07363 -0.00145 0.00000 -0.00698 -0.00784 4.06579 R16 2.07636 0.00337 0.00000 0.00307 0.00307 2.07944 R17 2.66066 0.00183 0.00000 0.00494 0.00473 2.66539 R18 2.81795 -0.00081 0.00000 -0.00625 -0.00623 2.81173 R19 2.06379 0.00110 0.00000 0.00138 0.00119 2.06498 R20 2.81814 -0.00072 0.00000 -0.00275 -0.00289 2.81526 R21 2.06693 -0.00078 0.00000 0.00046 0.00090 2.06783 R22 2.65956 0.00069 0.00000 0.00296 0.00304 2.66261 R23 2.30426 0.00302 0.00000 0.00099 0.00099 2.30525 R24 2.65960 0.00141 0.00000 0.00302 0.00322 2.66282 R25 2.30520 0.00207 0.00000 0.00067 0.00067 2.30586 R26 4.33938 0.00077 0.00000 -0.23321 -0.23276 4.10661 R27 4.08392 -0.00055 0.00000 0.03748 0.03793 4.12185 A1 1.98336 -0.00193 0.00000 -0.00188 -0.00256 1.98080 A2 1.89938 -0.00024 0.00000 0.00637 0.00681 1.90619 A3 1.91310 0.00178 0.00000 0.00170 0.00066 1.91376 A4 1.86689 0.00115 0.00000 0.01210 0.01194 1.87883 A5 1.93088 -0.00045 0.00000 -0.01481 -0.01370 1.91718 A6 1.86578 -0.00026 0.00000 -0.00295 -0.00269 1.86308 A7 1.97451 0.00234 0.00000 0.00461 0.00491 1.97942 A8 1.90438 -0.00026 0.00000 0.00178 0.00219 1.90657 A9 1.91152 -0.00162 0.00000 0.00816 0.00753 1.91905 A10 1.87389 -0.00070 0.00000 0.01153 0.01108 1.88498 A11 1.94046 -0.00017 0.00000 -0.03366 -0.03376 1.90670 A12 1.85453 0.00032 0.00000 0.00847 0.00874 1.86327 A13 2.09526 0.00253 0.00000 0.00765 0.00804 2.10330 A14 1.65234 -0.00227 0.00000 -0.01027 -0.01081 1.64153 A15 2.01991 0.00073 0.00000 -0.00094 -0.00127 2.01865 A16 1.67786 0.00318 0.00000 -0.00679 -0.00649 1.67137 A17 2.10848 -0.00370 0.00000 -0.00898 -0.00905 2.09943 A18 1.70433 0.00025 0.00000 0.02372 0.02403 1.72836 A19 2.06569 0.00289 0.00000 -0.00129 -0.00163 2.06406 A20 2.11387 -0.00335 0.00000 -0.00345 -0.00446 2.10941 A21 2.09828 0.00037 0.00000 -0.00246 -0.00358 2.09470 A22 2.05821 -0.00304 0.00000 0.00415 0.00391 2.06212 A23 2.11240 -0.00006 0.00000 -0.00810 -0.00936 2.10304 A24 2.10790 0.00297 0.00000 -0.00316 -0.00442 2.10348 A25 2.08768 -0.00299 0.00000 0.00536 0.00545 2.09313 A26 1.67703 0.00166 0.00000 -0.03678 -0.03748 1.63955 A27 2.03064 0.00005 0.00000 0.00209 0.00289 2.03353 A28 1.68811 -0.00187 0.00000 0.02438 0.02474 1.71285 A29 2.09722 0.00309 0.00000 -0.01418 -0.01507 2.08215 A30 1.69111 -0.00013 0.00000 0.02888 0.02912 1.72024 A31 1.89107 -0.00052 0.00000 -0.00476 -0.00577 1.88530 A32 1.76656 0.00047 0.00000 -0.05252 -0.05175 1.71481 A33 1.51374 -0.00014 0.00000 0.04314 0.04307 1.55681 A34 1.86688 -0.00066 0.00000 0.00328 0.00275 1.86963 A35 2.21924 0.00042 0.00000 -0.02848 -0.02811 2.19114 A36 2.08703 0.00041 0.00000 0.02964 0.03020 2.11723 A37 1.86606 0.00023 0.00000 0.00132 0.00087 1.86693 A38 1.82003 -0.00269 0.00000 -0.04559 -0.04583 1.77420 A39 1.48250 0.00232 0.00000 0.05505 0.05613 1.53863 A40 1.86218 0.00177 0.00000 0.00079 0.00072 1.86290 A41 2.23211 -0.00171 0.00000 -0.03519 -0.03589 2.19623 A42 2.08396 -0.00030 0.00000 0.02559 0.02632 2.11028 A43 1.91007 -0.00208 0.00000 -0.00416 -0.00470 1.90536 A44 2.34601 0.00070 0.00000 0.00708 0.00698 2.35299 A45 2.02684 0.00138 0.00000 -0.00203 -0.00213 2.02471 A46 1.90728 -0.00073 0.00000 -0.00457 -0.00490 1.90238 A47 2.34840 0.00004 0.00000 0.00583 0.00557 2.35398 A48 2.02743 0.00070 0.00000 -0.00078 -0.00101 2.02643 A49 1.87806 0.00171 0.00000 0.00507 0.00510 1.88316 A50 1.66866 0.00011 0.00000 0.06206 0.06180 1.73047 A51 1.74757 0.00142 0.00000 0.04991 0.05002 1.79759 A52 1.87203 -0.00032 0.00000 0.01728 0.01520 1.88723 A53 1.84004 -0.00108 0.00000 -0.06591 -0.06661 1.77343 D1 0.11557 0.00049 0.00000 -0.01601 -0.01635 0.09922 D2 2.20022 0.00092 0.00000 0.00271 0.00242 2.20264 D3 -2.05967 0.00025 0.00000 0.01841 0.01845 -2.04122 D4 -1.96244 0.00042 0.00000 -0.03449 -0.03458 -1.99702 D5 0.12221 0.00085 0.00000 -0.01578 -0.01581 0.10640 D6 2.14550 0.00018 0.00000 -0.00008 0.00023 2.14573 D7 2.28592 -0.00013 0.00000 -0.03553 -0.03561 2.25031 D8 -1.91262 0.00030 0.00000 -0.01681 -0.01684 -1.92946 D9 0.11067 -0.00037 0.00000 -0.00111 -0.00080 0.10987 D10 -0.66217 0.00249 0.00000 0.02795 0.02804 -0.63413 D11 1.10591 0.00063 0.00000 0.03561 0.03556 1.14148 D12 2.86534 0.00137 0.00000 0.04950 0.04945 2.91478 D13 1.43431 0.00181 0.00000 0.04304 0.04324 1.47755 D14 -3.08079 -0.00005 0.00000 0.05070 0.05077 -3.03002 D15 -1.32136 0.00068 0.00000 0.06459 0.06465 -1.25672 D16 -2.82289 0.00192 0.00000 0.03865 0.03954 -2.78335 D17 -1.05480 0.00006 0.00000 0.04630 0.04706 -1.00774 D18 0.70462 0.00079 0.00000 0.06020 0.06095 0.76557 D19 -1.55660 0.00094 0.00000 0.03849 0.03937 -1.51723 D20 0.64399 -0.00056 0.00000 0.02672 0.02692 0.67091 D21 2.67067 0.00042 0.00000 0.03169 0.03245 2.70312 D22 0.47311 0.00264 0.00000 -0.00222 -0.00183 0.47128 D23 -1.26967 -0.00018 0.00000 0.01049 0.01090 -1.25877 D24 -3.02926 0.00056 0.00000 -0.01080 -0.01040 -3.03966 D25 -1.62898 0.00201 0.00000 -0.01511 -0.01533 -1.64431 D26 2.91142 -0.00081 0.00000 -0.00240 -0.00260 2.90882 D27 1.15183 -0.00007 0.00000 -0.02369 -0.02390 1.12793 D28 2.63255 0.00213 0.00000 -0.01396 -0.01402 2.61853 D29 0.88977 -0.00070 0.00000 -0.00125 -0.00128 0.88849 D30 -0.86982 0.00005 0.00000 -0.02254 -0.02259 -0.89241 D31 1.71184 0.00105 0.00000 -0.03074 -0.03244 1.67941 D32 -0.48306 -0.00065 0.00000 -0.01858 -0.02032 -0.50338 D33 -2.51662 0.00009 0.00000 -0.01974 -0.02094 -2.53756 D34 -0.57904 -0.00020 0.00000 0.01968 0.01949 -0.55955 D35 2.67318 0.00062 0.00000 0.09417 0.09411 2.76729 D36 1.14922 -0.00043 0.00000 0.00507 0.00442 1.15364 D37 -1.88175 0.00039 0.00000 0.07956 0.07904 -1.80271 D38 2.94182 0.00098 0.00000 0.02678 0.02662 2.96844 D39 -0.08915 0.00180 0.00000 0.10127 0.10124 0.01209 D40 1.08239 -0.00045 0.00000 -0.04806 -0.04736 1.03503 D41 3.05084 0.00045 0.00000 -0.06656 -0.06564 2.98520 D42 -1.15400 0.00059 0.00000 -0.02864 -0.02852 -1.18251 D43 -1.02836 -0.00313 0.00000 -0.05298 -0.05274 -1.08110 D44 0.94010 -0.00223 0.00000 -0.07147 -0.07102 0.86907 D45 3.01844 -0.00209 0.00000 -0.03356 -0.03390 2.98455 D46 3.12052 -0.00009 0.00000 -0.04721 -0.04702 3.07350 D47 -1.19421 0.00080 0.00000 -0.06571 -0.06530 -1.25951 D48 0.88414 0.00095 0.00000 -0.02779 -0.02817 0.85597 D49 0.02355 -0.00025 0.00000 -0.01105 -0.01122 0.01233 D50 -3.01504 0.00111 0.00000 0.06719 0.06723 -2.94781 D51 3.05554 -0.00131 0.00000 -0.08491 -0.08525 2.97030 D52 0.01695 0.00005 0.00000 -0.00668 -0.00680 0.01015 D53 0.60641 0.00028 0.00000 -0.01102 -0.01097 0.59544 D54 -1.15535 0.00015 0.00000 0.01621 0.01686 -1.13848 D55 -2.93595 0.00070 0.00000 -0.02956 -0.02881 -2.96476 D56 -2.63790 -0.00126 0.00000 -0.08935 -0.08975 -2.72765 D57 1.88353 -0.00139 0.00000 -0.06212 -0.06191 1.82161 D58 0.10293 -0.00084 0.00000 -0.10790 -0.10759 -0.00466 D59 -1.12341 -0.00029 0.00000 -0.06727 -0.06649 -1.18990 D60 -3.08310 0.00042 0.00000 -0.04614 -0.04587 -3.12897 D61 1.11409 0.00001 0.00000 -0.08238 -0.08115 1.03293 D62 0.98604 -0.00339 0.00000 -0.06441 -0.06411 0.92193 D63 -0.97365 -0.00268 0.00000 -0.04329 -0.04349 -1.01714 D64 -3.05965 -0.00309 0.00000 -0.07952 -0.07877 -3.13842 D65 3.10821 -0.00063 0.00000 -0.06764 -0.06694 3.04127 D66 1.14852 0.00008 0.00000 -0.04652 -0.04631 1.10220 D67 -0.93748 -0.00033 0.00000 -0.08275 -0.08160 -1.01908 D68 0.04175 -0.00248 0.00000 0.05962 0.05914 0.10090 D69 -1.89773 -0.00031 0.00000 0.11038 0.11023 -1.78750 D70 1.73274 0.00010 0.00000 0.11977 0.11878 1.85151 D71 1.93347 -0.00247 0.00000 -0.00076 -0.00069 1.93278 D72 -0.00601 -0.00030 0.00000 0.05000 0.05040 0.04438 D73 -2.65873 0.00012 0.00000 0.05939 0.05894 -2.59979 D74 -1.70592 -0.00205 0.00000 0.01918 0.02001 -1.68590 D75 2.63778 0.00012 0.00000 0.06994 0.07110 2.70888 D76 -0.01493 0.00053 0.00000 0.07933 0.07965 0.06471 D77 1.96921 -0.00014 0.00000 -0.06723 -0.06757 1.90164 D78 -1.15884 -0.00073 0.00000 -0.11411 -0.11406 -1.27291 D79 -0.00880 0.00047 0.00000 -0.04119 -0.04125 -0.05005 D80 -3.13685 -0.00013 0.00000 -0.08806 -0.08775 3.05859 D81 -2.69746 0.00006 0.00000 -0.04035 -0.04156 -2.73902 D82 0.45767 -0.00054 0.00000 -0.08723 -0.08805 0.36961 D83 -0.65234 0.00097 0.00000 0.04003 0.04286 -0.60948 D84 1.27855 0.00028 0.00000 0.06158 0.06202 1.34057 D85 -2.41593 0.00048 0.00000 0.07446 0.07548 -2.34045 D86 -1.95220 0.00021 0.00000 -0.02595 -0.02608 -1.97828 D87 1.21585 0.00016 0.00000 -0.07042 -0.07033 1.14552 D88 0.01904 0.00002 0.00000 -0.04392 -0.04409 -0.02505 D89 -3.09610 -0.00004 0.00000 -0.08839 -0.08835 3.09874 D90 2.72120 -0.00090 0.00000 -0.07187 -0.07241 2.64879 D91 -0.39394 -0.00095 0.00000 -0.11634 -0.11666 -0.51060 D92 0.76574 0.00039 0.00000 -0.02172 -0.02066 0.74507 D93 -1.11109 -0.00147 0.00000 -0.06141 -0.05827 -1.16936 D94 2.57309 -0.00142 0.00000 -0.04221 -0.03919 2.53389 D95 -0.02448 0.00027 0.00000 0.01794 0.01815 -0.00633 D96 3.09607 0.00031 0.00000 0.05349 0.05325 -3.13387 D97 0.02065 -0.00043 0.00000 0.01352 0.01345 0.03410 D98 -3.13169 0.00004 0.00000 0.05080 0.05021 -3.08148 D99 0.29207 -0.00042 0.00000 -0.07821 -0.07874 0.21333 D100 -0.52296 0.00135 0.00000 0.03892 0.03955 -0.48342 Item Value Threshold Converged? Maximum Force 0.022929 0.000450 NO RMS Force 0.002723 0.000300 NO Maximum Displacement 0.347846 0.001800 NO RMS Displacement 0.055310 0.001200 NO Predicted change in Energy=-2.413783D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.374166 -0.785020 -0.533637 2 6 0 2.362646 0.734599 -0.622729 3 6 0 1.335802 1.370536 0.248013 4 6 0 0.894074 0.726448 1.420664 5 6 0 0.856666 -0.667790 1.434299 6 6 0 1.268582 -1.340844 0.303209 7 6 0 -0.279278 -0.669024 -1.031645 8 6 0 -0.317770 0.740009 -0.981116 9 6 0 -1.483308 1.107051 -0.128935 10 6 0 -1.453284 -1.167072 -0.265154 11 8 0 -2.139946 -0.067851 0.287821 12 8 0 -1.937999 -2.266120 -0.050539 13 8 0 -1.955462 2.156239 0.276526 14 1 0 3.348006 -1.122273 -0.080395 15 1 0 2.328555 -1.224126 -1.565993 16 1 0 3.370049 1.131252 -0.318691 17 1 0 2.195978 1.054993 -1.686448 18 1 0 1.226330 2.464172 0.138111 19 1 0 0.424603 1.298734 2.237544 20 1 0 0.352967 -1.204274 2.250684 21 1 0 1.091832 -2.424265 0.226950 22 1 0 0.171836 -1.263954 -1.829538 23 1 0 0.046581 1.419097 -1.757952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522272 0.000000 3 C 2.517061 1.488965 0.000000 4 C 2.880017 2.516392 1.408930 0.000000 5 C 2.487835 2.909645 2.406578 1.394806 0.000000 6 C 1.493844 2.522261 2.712774 2.379634 1.379145 7 C 2.702265 3.019459 2.899278 3.055801 2.715005 8 C 3.126095 2.704274 2.154675 2.690223 3.032397 9 C 4.315533 3.895372 2.856378 2.863227 3.327047 10 C 3.855830 4.278497 3.805495 3.455067 2.910892 11 O 4.643956 4.663299 3.761830 3.334595 3.264050 12 O 4.584955 5.275156 4.902262 4.374991 3.545358 13 O 5.296513 4.634197 3.383868 3.387213 4.150138 14 H 1.125848 2.170953 3.220391 3.419463 2.950869 15 H 1.122788 2.174284 3.317898 3.844814 3.387878 16 H 2.170272 1.124559 2.125222 3.052814 3.553395 17 H 2.178616 1.123355 2.140470 3.384825 3.807991 18 H 3.510843 2.204885 1.104582 2.185182 3.409683 19 H 3.977722 3.500774 2.189445 1.102364 2.167740 20 H 3.466044 4.006812 3.406802 2.170119 1.099096 21 H 2.215852 3.509323 3.802694 3.375064 2.144342 22 H 2.599807 3.201601 3.551278 3.879064 3.387777 23 H 3.431433 2.668600 2.385025 3.361786 3.898949 6 7 8 9 10 6 C 0.000000 7 C 2.151522 0.000000 8 C 2.914781 1.410463 0.000000 9 C 3.708347 2.327878 1.489769 0.000000 10 C 2.785998 1.487902 2.332156 2.278397 0.000000 11 O 3.638517 2.358915 2.362872 1.408990 1.409103 12 O 3.356104 2.502927 3.539481 3.404581 1.220211 13 O 4.756549 3.535960 2.503879 1.219887 3.404409 14 H 2.125778 3.777235 4.209193 5.321075 4.805053 15 H 2.151995 2.719275 3.347079 4.693593 3.999718 16 H 3.303662 4.131208 3.767211 4.857125 5.343192 17 H 3.249435 3.086728 2.629760 3.995711 4.502750 18 H 3.808830 3.667710 2.570924 3.042241 4.530881 19 H 3.379545 3.880092 3.350084 3.045832 3.983736 20 H 2.156307 3.385249 3.830752 3.791664 3.097316 21 H 1.100390 2.558296 3.668656 4.384997 2.881027 22 H 2.399452 1.092739 2.230560 3.354581 2.257808 23 H 3.654989 2.234715 1.094251 2.256464 3.341603 11 12 13 14 15 11 O 0.000000 12 O 2.233306 0.000000 13 O 2.231757 4.434471 0.000000 14 H 5.600447 5.408432 6.245223 0.000000 15 H 4.974042 4.646056 5.759735 1.804621 0.000000 16 H 5.671485 6.307885 5.455818 2.266196 2.861516 17 H 4.894767 5.549392 4.722337 2.940589 2.286146 18 H 4.214898 5.694228 3.199653 4.172750 4.209799 19 H 3.499412 4.850299 3.200877 4.447516 4.945376 20 H 3.370297 3.416383 4.529812 3.796171 4.297716 21 H 4.000097 3.046619 5.501771 2.622969 2.486858 22 H 3.355324 2.936082 4.545176 3.628723 2.173126 23 H 3.343217 4.520469 2.947992 4.491344 3.497267 16 17 18 19 20 16 H 0.000000 17 H 1.804166 0.000000 18 H 2.565322 2.501004 0.000000 19 H 3.903593 4.312179 2.531527 0.000000 20 H 4.599907 4.899182 4.322409 2.504067 0.000000 21 H 4.257898 4.121343 4.891094 4.283504 2.475843 22 H 4.271795 3.081419 4.345402 4.813773 4.084676 23 H 3.633148 2.181191 2.465572 4.015143 4.800532 21 22 23 21 H 0.000000 22 H 2.534138 0.000000 23 H 4.450148 2.686927 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.369358 0.869636 -0.422114 2 6 0 -2.403075 -0.641019 -0.606767 3 6 0 -1.370828 -1.357852 0.191753 4 6 0 -0.878868 -0.801482 1.389046 5 6 0 -0.801878 0.587597 1.489111 6 6 0 -1.225835 1.341820 0.415123 7 6 0 0.264972 0.715703 -1.004215 8 6 0 0.265182 -0.694215 -1.043431 9 6 0 1.443068 -1.145263 -0.250618 10 6 0 1.473291 1.132920 -0.242803 11 8 0 2.143789 -0.016937 0.219619 12 8 0 1.994495 2.202952 0.026068 13 8 0 1.896551 -2.230178 0.074095 14 1 0 -3.320406 1.202917 0.079847 15 1 0 -2.339996 1.372138 -1.425749 16 1 0 -3.412440 -1.029533 -0.298757 17 1 0 -2.274991 -0.897409 -1.692947 18 1 0 -1.295257 -2.444790 0.010213 19 1 0 -0.403259 -1.436713 2.154216 20 1 0 -0.260881 1.057638 2.322416 21 1 0 -1.020846 2.422867 0.401894 22 1 0 -0.191130 1.371834 -1.749561 23 1 0 -0.139493 -1.312706 -1.850334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575413 0.8635973 0.6554559 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 469.1989037138 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999471 -0.025375 -0.004814 0.019766 Ang= -3.73 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) = -0.503395880953E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-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 -0.000321803 -0.001202980 -0.000349714 2 6 -0.000195011 -0.000660951 0.001163052 3 6 -0.007643899 -0.006352742 0.012600943 4 6 0.003774529 0.010279870 -0.010616349 5 6 -0.004915723 0.009514572 0.011137410 6 6 0.007825517 -0.007902533 -0.014818603 7 6 -0.000235682 -0.000471826 0.000423419 8 6 0.001390165 0.000379106 0.001080133 9 6 0.000817521 -0.000225263 0.000930971 10 6 -0.000702600 0.000773360 -0.001717915 11 8 0.000397682 0.000246692 -0.000815326 12 8 0.000555770 -0.001238802 0.001039331 13 8 -0.001124211 0.001805003 -0.000515073 14 1 -0.000306687 -0.000115769 -0.000016711 15 1 0.000887584 -0.000258961 0.000309732 16 1 0.000459366 0.000097809 0.000111671 17 1 0.001522261 -0.000164497 -0.000238934 18 1 -0.000863292 -0.001991417 0.001464914 19 1 0.001674766 0.000406742 -0.001490608 20 1 -0.000343568 -0.000074468 0.002128058 21 1 0.000183809 -0.002134972 -0.001848991 22 1 -0.001667016 -0.000665680 -0.000528753 23 1 -0.001169478 -0.000042294 0.000567343 ------------------------------------------------------------------- Cartesian Forces: Max 0.014818603 RMS 0.004041874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016238443 RMS 0.001907766 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 23 26 27 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 --- -0.06868 0.00101 0.00317 0.00773 0.01028 Eigenvalues --- 0.01150 0.01436 0.01715 0.01969 0.02009 Eigenvalues --- 0.02270 0.02922 0.03132 0.03326 0.03478 Eigenvalues --- 0.03633 0.03770 0.04295 0.04555 0.04697 Eigenvalues --- 0.04882 0.05512 0.06106 0.06708 0.06996 Eigenvalues --- 0.07238 0.07290 0.08088 0.08789 0.09030 Eigenvalues --- 0.09274 0.10764 0.11418 0.14121 0.15664 Eigenvalues --- 0.15792 0.17661 0.21450 0.21875 0.24042 Eigenvalues --- 0.24419 0.24992 0.29242 0.30208 0.30792 Eigenvalues --- 0.31036 0.32467 0.32744 0.32835 0.32918 Eigenvalues --- 0.33375 0.33378 0.34731 0.34782 0.35778 Eigenvalues --- 0.38935 0.42467 0.44248 0.44799 0.58270 Eigenvalues --- 0.64364 0.99594 1.060831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D73 R13 R17 1 0.54270 0.53965 -0.13500 -0.13381 -0.13264 R8 D75 R11 D34 D82 1 -0.12542 0.12535 0.12117 0.11910 -0.11714 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.05900 0.00999 -0.00098 -0.06868 2 R2 -0.02727 -0.03101 0.00049 0.00101 3 R3 0.04609 0.00772 -0.00023 0.00317 4 R4 0.04557 0.00714 -0.00034 0.00773 5 R5 -0.03681 -0.03450 0.00139 0.01028 6 R6 0.04413 0.00666 0.00266 0.01150 7 R7 0.04506 0.00710 0.00097 0.01436 8 R8 0.04332 -0.12542 -0.00023 0.01715 9 R9 -0.29439 0.53965 -0.00024 0.01969 10 R10 0.03129 -0.00273 0.00008 0.02009 11 R11 -0.02514 0.12117 0.00066 0.02270 12 R12 0.02519 0.00340 -0.00033 0.02922 13 R13 0.00085 -0.13381 -0.00012 0.03132 14 R14 0.02019 0.00315 -0.00022 0.03326 15 R15 -0.30169 0.54270 0.00005 0.03478 16 R16 0.02489 -0.00332 -0.00005 0.03633 17 R17 0.04849 -0.13264 0.00026 0.03770 18 R18 0.01726 0.00051 -0.00002 0.04295 19 R19 0.02328 -0.00547 -0.00031 0.04555 20 R20 0.01989 0.00030 0.00024 0.04697 21 R21 0.02580 -0.00523 0.00092 0.04882 22 R22 0.01633 -0.00832 -0.00022 0.05512 23 R23 0.03074 -0.00599 0.00012 0.06106 24 R24 0.01659 -0.00783 -0.00042 0.06708 25 R25 0.03123 -0.00625 0.00051 0.06996 26 R26 -0.25506 0.05230 0.00008 0.07238 27 R27 -0.23799 0.03813 0.00013 0.07290 28 A1 0.00423 0.02087 -0.00072 0.08088 29 A2 0.00006 -0.01044 0.00114 0.08789 30 A3 -0.02233 0.00089 0.00006 0.09030 31 A4 0.01340 -0.02664 -0.00079 0.09274 32 A5 -0.01111 0.00857 -0.00031 0.10764 33 A6 0.01752 0.00529 -0.00036 0.11418 34 A7 0.00663 0.01615 -0.00096 0.14121 35 A8 -0.00059 -0.01076 -0.00100 0.15664 36 A9 -0.01709 0.00278 -0.00025 0.15792 37 A10 0.01733 -0.02587 0.00265 0.17661 38 A11 -0.02337 0.01257 -0.00026 0.21450 39 A12 0.01867 0.00392 -0.00040 0.21875 40 A13 0.00087 0.02084 -0.00117 0.24042 41 A14 0.01402 -0.06204 -0.00001 0.24419 42 A15 -0.01679 0.00020 0.00000 0.24992 43 A16 -0.03444 -0.02837 0.00252 0.29242 44 A17 0.01463 0.02491 0.00088 0.30208 45 A18 0.02517 -0.03370 0.00111 0.30792 46 A19 -0.00985 0.01768 0.00037 0.31036 47 A20 0.00998 0.01422 0.00000 0.32467 48 A21 0.01254 -0.03057 -0.00025 0.32744 49 A22 -0.00845 0.01702 0.00063 0.32835 50 A23 0.01780 -0.02937 -0.00054 0.32918 51 A24 0.00341 0.01371 -0.00063 0.33375 52 A25 -0.00823 0.02538 -0.00034 0.33378 53 A26 0.01036 -0.05827 0.00030 0.34731 54 A27 -0.00169 -0.00277 -0.00032 0.34782 55 A28 0.00117 -0.03468 0.00159 0.35778 56 A29 -0.00179 0.02727 -0.00047 0.38935 57 A30 0.01737 -0.03023 -0.01801 0.42467 58 A31 0.01490 -0.01271 0.01551 0.44248 59 A32 0.02867 -0.01979 0.00639 0.44799 60 A33 0.02117 -0.08701 -0.00136 0.58270 61 A34 -0.00849 0.01561 0.00147 0.64364 62 A35 -0.03425 0.03322 -0.00057 0.99594 63 A36 0.01277 0.01178 0.00239 1.06083 64 A37 0.00109 -0.01686 0.000001000.00000 65 A38 0.07887 -0.02265 0.000001000.00000 66 A39 0.00358 -0.08122 0.000001000.00000 67 A40 -0.01678 0.01795 0.000001000.00000 68 A41 -0.02926 0.03242 0.000001000.00000 69 A42 0.00744 0.01283 0.000001000.00000 70 A43 0.02482 -0.00790 0.000001000.00000 71 A44 0.06334 0.01070 0.000001000.00000 72 A45 -0.08819 -0.00297 0.000001000.00000 73 A46 0.02251 -0.00595 0.000001000.00000 74 A47 0.06373 0.01012 0.000001000.00000 75 A48 -0.08711 -0.00441 0.000001000.00000 76 A49 -0.02083 -0.01873 0.000001000.00000 77 A50 -0.04053 0.05782 0.000001000.00000 78 A51 0.01135 0.06341 0.000001000.00000 79 A52 0.04899 0.06300 0.000001000.00000 80 A53 -0.04224 0.05278 0.000001000.00000 81 D1 0.07936 -0.00022 0.000001000.00000 82 D2 0.10541 -0.03014 0.000001000.00000 83 D3 0.11781 -0.03007 0.000001000.00000 84 D4 0.05950 0.02736 0.000001000.00000 85 D5 0.08555 -0.00257 0.000001000.00000 86 D6 0.09795 -0.00250 0.000001000.00000 87 D7 0.05107 0.02647 0.000001000.00000 88 D8 0.07712 -0.00345 0.000001000.00000 89 D9 0.08952 -0.00338 0.000001000.00000 90 D10 -0.07372 0.11167 0.000001000.00000 91 D11 -0.06768 0.04084 0.000001000.00000 92 D12 -0.04291 -0.02432 0.000001000.00000 93 D13 -0.06162 0.09310 0.000001000.00000 94 D14 -0.05558 0.02227 0.000001000.00000 95 D15 -0.03081 -0.04289 0.000001000.00000 96 D16 -0.03925 0.08912 0.000001000.00000 97 D17 -0.03321 0.01829 0.000001000.00000 98 D18 -0.00843 -0.04688 0.000001000.00000 99 D19 0.04526 0.03029 0.000001000.00000 100 D20 0.02738 0.06336 0.000001000.00000 101 D21 0.04716 0.03922 0.000001000.00000 102 D22 -0.05510 -0.11061 0.000001000.00000 103 D23 -0.02339 -0.04309 0.000001000.00000 104 D24 -0.05581 0.02614 0.000001000.00000 105 D25 -0.07080 -0.08919 0.000001000.00000 106 D26 -0.03909 -0.02166 0.000001000.00000 107 D27 -0.07152 0.04757 0.000001000.00000 108 D28 -0.08997 -0.08640 0.000001000.00000 109 D29 -0.05826 -0.01887 0.000001000.00000 110 D30 -0.09068 0.05036 0.000001000.00000 111 D31 0.08813 -0.02799 0.000001000.00000 112 D32 0.10749 -0.05894 0.000001000.00000 113 D33 0.08896 -0.03706 0.000001000.00000 114 D34 0.01018 0.11910 0.000001000.00000 115 D35 -0.06852 0.11425 0.000001000.00000 116 D36 0.00582 0.03275 0.000001000.00000 117 D37 -0.07287 0.02790 0.000001000.00000 118 D38 0.01769 -0.01874 0.000001000.00000 119 D39 -0.06101 -0.02360 0.000001000.00000 120 D40 -0.07599 0.00745 0.000001000.00000 121 D41 -0.06169 0.01211 0.000001000.00000 122 D42 -0.04638 0.00528 0.000001000.00000 123 D43 -0.07417 0.00036 0.000001000.00000 124 D44 -0.05987 0.00503 0.000001000.00000 125 D45 -0.04457 -0.00181 0.000001000.00000 126 D46 -0.08619 -0.01099 0.000001000.00000 127 D47 -0.07189 -0.00632 0.000001000.00000 128 D48 -0.05659 -0.01316 0.000001000.00000 129 D49 0.00917 -0.00222 0.000001000.00000 130 D50 -0.06989 -0.01217 0.000001000.00000 131 D51 0.08693 0.00745 0.000001000.00000 132 D52 0.00787 -0.00250 0.000001000.00000 133 D53 0.01829 -0.11439 0.000001000.00000 134 D54 0.00735 -0.03075 0.000001000.00000 135 D55 -0.01341 0.01842 0.000001000.00000 136 D56 0.09893 -0.10910 0.000001000.00000 137 D57 0.08799 -0.02546 0.000001000.00000 138 D58 0.06723 0.02372 0.000001000.00000 139 D59 -0.04346 -0.00692 0.000001000.00000 140 D60 -0.05001 -0.01232 0.000001000.00000 141 D61 -0.06845 -0.00876 0.000001000.00000 142 D62 -0.04953 0.00117 0.000001000.00000 143 D63 -0.05608 -0.00424 0.000001000.00000 144 D64 -0.07452 -0.00068 0.000001000.00000 145 D65 -0.04657 0.01264 0.000001000.00000 146 D66 -0.05313 0.00723 0.000001000.00000 147 D67 -0.07157 0.01079 0.000001000.00000 148 D68 0.08300 -0.00867 0.000001000.00000 149 D69 0.00083 0.01630 0.000001000.00000 150 D70 0.07564 -0.11408 0.000001000.00000 151 D71 0.11781 -0.02959 0.000001000.00000 152 D72 0.03563 -0.00462 0.000001000.00000 153 D73 0.11045 -0.13500 0.000001000.00000 154 D74 0.05980 0.10038 0.000001000.00000 155 D75 -0.02237 0.12535 0.000001000.00000 156 D76 0.05244 -0.00503 0.000001000.00000 157 D77 0.07322 0.00573 0.000001000.00000 158 D78 0.03622 -0.00393 0.000001000.00000 159 D79 0.04827 0.02286 0.000001000.00000 160 D80 0.01127 0.01319 0.000001000.00000 161 D81 0.11852 -0.10747 0.000001000.00000 162 D82 0.08152 -0.11714 0.000001000.00000 163 D83 0.03589 0.01579 0.000001000.00000 164 D84 0.06157 -0.05768 0.000001000.00000 165 D85 -0.01183 0.09143 0.000001000.00000 166 D86 -0.13741 0.00643 0.000001000.00000 167 D87 -0.14080 -0.00654 0.000001000.00000 168 D88 -0.10986 -0.01515 0.000001000.00000 169 D89 -0.11326 -0.02812 0.000001000.00000 170 D90 -0.19239 0.11410 0.000001000.00000 171 D91 -0.19578 0.10113 0.000001000.00000 172 D92 0.07842 -0.02140 0.000001000.00000 173 D93 0.08091 0.05383 0.000001000.00000 174 D94 0.17359 -0.09584 0.000001000.00000 175 D95 0.14064 0.02915 0.000001000.00000 176 D96 0.14184 0.03921 0.000001000.00000 177 D97 -0.11725 -0.03328 0.000001000.00000 178 D98 -0.09081 -0.02597 0.000001000.00000 179 D99 -0.11007 0.04427 0.000001000.00000 180 D100 -0.10168 -0.05765 0.000001000.00000 RFO step: Lambda0=1.401687396D-05 Lambda=-2.39594018D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02019113 RMS(Int)= 0.00030052 Iteration 2 RMS(Cart)= 0.00030343 RMS(Int)= 0.00009914 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87668 0.00057 0.00000 0.00624 0.00625 2.88292 R2 2.82296 -0.00331 0.00000 -0.01336 -0.01325 2.80971 R3 2.12754 -0.00024 0.00000 -0.00080 -0.00080 2.12674 R4 2.12176 -0.00005 0.00000 -0.00125 -0.00125 2.12051 R5 2.81374 0.00315 0.00000 0.00443 0.00435 2.81809 R6 2.12511 0.00048 0.00000 0.00191 0.00191 2.12702 R7 2.12283 -0.00001 0.00000 -0.00102 -0.00101 2.12182 R8 2.66249 -0.01475 0.00000 -0.04101 -0.04106 2.62143 R9 4.07175 0.00030 0.00000 0.01172 0.01179 4.08354 R10 2.08736 -0.00203 0.00000 -0.00648 -0.00648 2.08088 R11 2.63580 0.00116 0.00000 0.00422 0.00420 2.64000 R12 2.08317 -0.00161 0.00000 -0.00454 -0.00454 2.07863 R13 2.60621 0.01624 0.00000 0.04201 0.04205 2.64826 R14 2.07699 0.00177 0.00000 0.00382 0.00382 2.08081 R15 4.06579 -0.00059 0.00000 0.01876 0.01871 4.08450 R16 2.07944 0.00220 0.00000 0.00429 0.00429 2.08373 R17 2.66539 0.00113 0.00000 -0.00276 -0.00279 2.66260 R18 2.81173 -0.00033 0.00000 0.00240 0.00239 2.81412 R19 2.06498 0.00061 0.00000 0.00064 0.00066 2.06564 R20 2.81526 -0.00010 0.00000 0.00141 0.00139 2.81665 R21 2.06783 -0.00093 0.00000 -0.00336 -0.00342 2.06442 R22 2.66261 0.00007 0.00000 -0.00094 -0.00091 2.66169 R23 2.30525 0.00182 0.00000 0.00102 0.00102 2.30627 R24 2.66282 0.00071 0.00000 -0.00026 -0.00023 2.66259 R25 2.30586 0.00108 0.00000 0.00034 0.00034 2.30621 R26 4.10661 0.00154 0.00000 0.02596 0.02598 4.13259 R27 4.12185 0.00020 0.00000 0.07184 0.07180 4.19365 A1 1.98080 -0.00128 0.00000 -0.00423 -0.00429 1.97651 A2 1.90619 0.00003 0.00000 0.00472 0.00477 1.91096 A3 1.91376 0.00125 0.00000 0.00191 0.00187 1.91564 A4 1.87883 0.00052 0.00000 -0.00189 -0.00186 1.87697 A5 1.91718 -0.00037 0.00000 0.00706 0.00708 1.92426 A6 1.86308 -0.00009 0.00000 -0.00794 -0.00791 1.85517 A7 1.97942 0.00154 0.00000 0.00817 0.00798 1.98740 A8 1.90657 0.00002 0.00000 0.00238 0.00250 1.90907 A9 1.91905 -0.00120 0.00000 -0.00804 -0.00805 1.91100 A10 1.88498 -0.00067 0.00000 -0.00787 -0.00780 1.87718 A11 1.90670 0.00029 0.00000 0.00795 0.00802 1.91471 A12 1.86327 -0.00007 0.00000 -0.00325 -0.00331 1.85995 A13 2.10330 0.00176 0.00000 -0.00126 -0.00130 2.10200 A14 1.64153 -0.00118 0.00000 0.00842 0.00830 1.64982 A15 2.01865 0.00043 0.00000 0.00467 0.00472 2.02337 A16 1.67137 0.00193 0.00000 0.00788 0.00791 1.67928 A17 2.09943 -0.00247 0.00000 -0.00539 -0.00541 2.09402 A18 1.72836 0.00003 0.00000 -0.01107 -0.01102 1.71734 A19 2.06406 0.00210 0.00000 -0.00151 -0.00163 2.06244 A20 2.10941 -0.00239 0.00000 -0.00380 -0.00410 2.10531 A21 2.09470 0.00037 0.00000 0.01150 0.01129 2.10599 A22 2.06212 -0.00230 0.00000 0.00352 0.00340 2.06553 A23 2.10304 0.00008 0.00000 -0.00175 -0.00218 2.10086 A24 2.10348 0.00221 0.00000 0.00551 0.00514 2.10862 A25 2.09313 -0.00209 0.00000 -0.00601 -0.00604 2.08709 A26 1.63955 0.00157 0.00000 0.00405 0.00390 1.64345 A27 2.03353 -0.00029 0.00000 -0.00067 -0.00065 2.03288 A28 1.71285 -0.00185 0.00000 -0.01290 -0.01279 1.70006 A29 2.08215 0.00255 0.00000 0.01387 0.01372 2.09587 A30 1.72024 -0.00019 0.00000 -0.00907 -0.00899 1.71125 A31 1.88530 -0.00034 0.00000 -0.00220 -0.00222 1.88308 A32 1.71481 0.00129 0.00000 0.00750 0.00750 1.72231 A33 1.55681 -0.00091 0.00000 -0.00350 -0.00348 1.55333 A34 1.86963 -0.00067 0.00000 -0.00243 -0.00237 1.86726 A35 2.19114 0.00084 0.00000 0.01022 0.01018 2.20131 A36 2.11723 -0.00010 0.00000 -0.00874 -0.00873 2.10851 A37 1.86693 0.00052 0.00000 0.00374 0.00372 1.87066 A38 1.77420 -0.00096 0.00000 0.00201 0.00200 1.77620 A39 1.53863 0.00075 0.00000 -0.01372 -0.01372 1.52491 A40 1.86290 0.00102 0.00000 0.00245 0.00248 1.86538 A41 2.19623 -0.00079 0.00000 0.01239 0.01234 2.20857 A42 2.11028 -0.00050 0.00000 -0.01064 -0.01067 2.09961 A43 1.90536 -0.00106 0.00000 -0.00049 -0.00062 1.90474 A44 2.35299 0.00012 0.00000 -0.00234 -0.00255 2.35044 A45 2.02471 0.00094 0.00000 0.00334 0.00313 2.02784 A46 1.90238 -0.00008 0.00000 0.00209 0.00190 1.90428 A47 2.35398 -0.00037 0.00000 -0.00300 -0.00328 2.35069 A48 2.02643 0.00046 0.00000 0.00202 0.00173 2.02816 A49 1.88316 0.00081 0.00000 -0.00092 -0.00078 1.88238 A50 1.73047 -0.00029 0.00000 0.00352 0.00331 1.73378 A51 1.79759 -0.00007 0.00000 -0.02825 -0.02816 1.76944 A52 1.88723 -0.00006 0.00000 -0.01128 -0.01142 1.87581 A53 1.77343 -0.00013 0.00000 0.00970 0.00958 1.78301 D1 0.09922 0.00036 0.00000 -0.03206 -0.03211 0.06711 D2 2.20264 0.00054 0.00000 -0.03502 -0.03499 2.16765 D3 -2.04122 -0.00022 0.00000 -0.04218 -0.04215 -2.08337 D4 -1.99702 0.00052 0.00000 -0.03022 -0.03027 -2.02729 D5 0.10640 0.00070 0.00000 -0.03317 -0.03316 0.07325 D6 2.14573 -0.00006 0.00000 -0.04033 -0.04031 2.10542 D7 2.25031 -0.00009 0.00000 -0.02445 -0.02454 2.22577 D8 -1.92946 0.00009 0.00000 -0.02740 -0.02743 -1.95688 D9 0.10987 -0.00067 0.00000 -0.03456 -0.03458 0.07529 D10 -0.63413 0.00157 0.00000 0.03143 0.03133 -0.60280 D11 1.14148 -0.00005 0.00000 0.01764 0.01760 1.15908 D12 2.91478 0.00051 0.00000 0.00939 0.00937 2.92416 D13 1.47755 0.00116 0.00000 0.03339 0.03333 1.51088 D14 -3.03002 -0.00046 0.00000 0.01960 0.01961 -3.01042 D15 -1.25672 0.00010 0.00000 0.01135 0.01137 -1.24534 D16 -2.78335 0.00114 0.00000 0.02665 0.02662 -2.75672 D17 -1.00774 -0.00048 0.00000 0.01285 0.01290 -0.99484 D18 0.76557 0.00008 0.00000 0.00460 0.00467 0.77024 D19 -1.51723 0.00070 0.00000 -0.01962 -0.01959 -1.53682 D20 0.67091 -0.00032 0.00000 -0.01876 -0.01880 0.65211 D21 2.70312 0.00006 0.00000 -0.02175 -0.02176 2.68136 D22 0.47128 0.00197 0.00000 0.03803 0.03812 0.50940 D23 -1.25877 0.00013 0.00000 0.02388 0.02401 -1.23476 D24 -3.03966 0.00062 0.00000 0.03123 0.03134 -3.00832 D25 -1.64431 0.00143 0.00000 0.03531 0.03535 -1.60896 D26 2.90882 -0.00041 0.00000 0.02116 0.02124 2.93007 D27 1.12793 0.00007 0.00000 0.02852 0.02858 1.15650 D28 2.61853 0.00172 0.00000 0.03923 0.03932 2.65785 D29 0.88849 -0.00012 0.00000 0.02508 0.02521 0.91370 D30 -0.89241 0.00036 0.00000 0.03244 0.03254 -0.85987 D31 1.67941 0.00106 0.00000 -0.00155 -0.00166 1.67775 D32 -0.50338 -0.00027 0.00000 -0.01186 -0.01175 -0.51513 D33 -2.53756 0.00041 0.00000 -0.00491 -0.00486 -2.54242 D34 -0.55955 -0.00028 0.00000 -0.01795 -0.01781 -0.57736 D35 2.76729 -0.00081 0.00000 -0.05704 -0.05681 2.71048 D36 1.15364 -0.00016 0.00000 -0.00349 -0.00347 1.15017 D37 -1.80271 -0.00069 0.00000 -0.04257 -0.04247 -1.84518 D38 2.96844 0.00047 0.00000 -0.01301 -0.01294 2.95550 D39 0.01209 -0.00005 0.00000 -0.05209 -0.05193 -0.03985 D40 1.03503 -0.00037 0.00000 -0.00110 -0.00108 1.03394 D41 2.98520 0.00054 0.00000 0.00371 0.00377 2.98897 D42 -1.18251 0.00011 0.00000 -0.01006 -0.01000 -1.19251 D43 -1.08110 -0.00224 0.00000 -0.00231 -0.00236 -1.08346 D44 0.86907 -0.00134 0.00000 0.00250 0.00249 0.87157 D45 2.98455 -0.00177 0.00000 -0.01127 -0.01127 2.97328 D46 3.07350 -0.00017 0.00000 0.00372 0.00371 3.07721 D47 -1.25951 0.00074 0.00000 0.00853 0.00856 -1.25095 D48 0.85597 0.00030 0.00000 -0.00524 -0.00521 0.85076 D49 0.01233 -0.00009 0.00000 0.00619 0.00619 0.01853 D50 -2.94781 -0.00026 0.00000 -0.03932 -0.03930 -2.98711 D51 2.97030 0.00012 0.00000 0.04327 0.04352 3.01381 D52 0.01015 -0.00004 0.00000 -0.00225 -0.00198 0.00817 D53 0.59544 0.00028 0.00000 -0.00957 -0.00966 0.58578 D54 -1.13848 0.00005 0.00000 -0.00506 -0.00515 -1.14364 D55 -2.96476 0.00066 0.00000 0.00955 0.00956 -2.95521 D56 -2.72765 0.00021 0.00000 0.03518 0.03526 -2.69239 D57 1.82161 -0.00002 0.00000 0.03968 0.03976 1.86138 D58 -0.00466 0.00060 0.00000 0.05430 0.05447 0.04981 D59 -1.18990 0.00012 0.00000 0.00564 0.00574 -1.18416 D60 -3.12897 0.00042 0.00000 0.00587 0.00592 -3.12305 D61 1.03293 0.00058 0.00000 0.01474 0.01479 1.04773 D62 0.92193 -0.00200 0.00000 -0.00182 -0.00175 0.92018 D63 -1.01714 -0.00169 0.00000 -0.00159 -0.00157 -1.01871 D64 -3.13842 -0.00154 0.00000 0.00728 0.00731 -3.13111 D65 3.04127 0.00012 0.00000 0.00691 0.00701 3.04828 D66 1.10220 0.00043 0.00000 0.00713 0.00719 1.10939 D67 -1.01908 0.00058 0.00000 0.01601 0.01607 -1.00301 D68 0.10090 -0.00189 0.00000 -0.01320 -0.01318 0.08772 D69 -1.78750 -0.00146 0.00000 -0.01805 -0.01805 -1.80555 D70 1.85151 -0.00084 0.00000 -0.02276 -0.02281 1.82871 D71 1.93278 -0.00086 0.00000 -0.00666 -0.00662 1.92616 D72 0.04438 -0.00042 0.00000 -0.01151 -0.01149 0.03289 D73 -2.59979 0.00019 0.00000 -0.01622 -0.01625 -2.61604 D74 -1.68590 -0.00082 0.00000 -0.01181 -0.01174 -1.69765 D75 2.70888 -0.00039 0.00000 -0.01666 -0.01661 2.69227 D76 0.06471 0.00023 0.00000 -0.02137 -0.02137 0.04334 D77 1.90164 0.00037 0.00000 0.01297 0.01294 1.91459 D78 -1.27291 0.00067 0.00000 0.05813 0.05810 -1.21481 D79 -0.05005 0.00043 0.00000 0.01310 0.01309 -0.03695 D80 3.05859 0.00073 0.00000 0.05826 0.05825 3.11683 D81 -2.73902 0.00007 0.00000 0.01181 0.01175 -2.72727 D82 0.36961 0.00037 0.00000 0.05697 0.05691 0.42652 D83 -0.60948 0.00054 0.00000 -0.01255 -0.01243 -0.62190 D84 1.34057 -0.00036 0.00000 -0.01523 -0.01517 1.32540 D85 -2.34045 -0.00040 0.00000 -0.01846 -0.01836 -2.35881 D86 -1.97828 -0.00020 0.00000 0.00051 0.00052 -1.97776 D87 1.14552 0.00037 0.00000 0.03936 0.03936 1.18488 D88 -0.02505 0.00033 0.00000 0.00629 0.00629 -0.01876 D89 3.09874 0.00090 0.00000 0.04514 0.04514 -3.13931 D90 2.64879 -0.00037 0.00000 0.01840 0.01831 2.66711 D91 -0.51060 0.00020 0.00000 0.05725 0.05716 -0.45344 D92 0.74507 0.00066 0.00000 -0.00021 -0.00027 0.74481 D93 -1.16936 -0.00038 0.00000 0.00269 0.00281 -1.16655 D94 2.53389 -0.00005 0.00000 -0.00723 -0.00707 2.52682 D95 -0.00633 -0.00009 0.00000 0.00187 0.00187 -0.00446 D96 -3.13387 -0.00053 0.00000 -0.02874 -0.02886 3.12046 D97 0.03410 -0.00017 0.00000 -0.00905 -0.00904 0.02506 D98 -3.08148 -0.00039 0.00000 -0.04457 -0.04472 -3.12620 D99 0.21333 0.00025 0.00000 0.03324 0.03322 0.24655 D100 -0.48342 0.00018 0.00000 0.00163 0.00155 -0.48187 Item Value Threshold Converged? Maximum Force 0.016238 0.000450 NO RMS Force 0.001908 0.000300 NO Maximum Displacement 0.099948 0.001800 NO RMS Displacement 0.020200 0.001200 NO Predicted change in Energy=-1.287733D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.373120 -0.790973 -0.545291 2 6 0 2.369040 0.733531 -0.602375 3 6 0 1.328141 1.366815 0.257484 4 6 0 0.895812 0.738043 1.415959 5 6 0 0.856473 -0.658329 1.433095 6 6 0 1.276587 -1.349896 0.288912 7 6 0 -0.290174 -0.672498 -1.037039 8 6 0 -0.324975 0.735004 -0.982507 9 6 0 -1.496695 1.106585 -0.139534 10 6 0 -1.465307 -1.166871 -0.267447 11 8 0 -2.157107 -0.066145 0.275739 12 8 0 -1.922913 -2.269436 -0.013865 13 8 0 -1.987717 2.160902 0.230270 14 1 0 3.347104 -1.147770 -0.108681 15 1 0 2.322118 -1.209643 -1.585140 16 1 0 3.370162 1.122608 -0.265801 17 1 0 2.236534 1.068278 -1.665912 18 1 0 1.207136 2.455437 0.144328 19 1 0 0.465071 1.321584 2.242918 20 1 0 0.385610 -1.191727 2.273471 21 1 0 1.095494 -2.434002 0.200679 22 1 0 0.150564 -1.275810 -1.834916 23 1 0 0.047546 1.424829 -1.743296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525578 0.000000 3 C 2.528336 1.491267 0.000000 4 C 2.892547 2.498818 1.387201 0.000000 5 C 2.496362 2.892796 2.388669 1.397030 0.000000 6 C 1.486834 2.515654 2.717382 2.403063 1.401398 7 C 2.710902 3.039288 2.907496 3.068124 2.723337 8 C 3.130413 2.720702 2.160915 2.691277 3.028586 9 C 4.329068 3.911176 2.864444 2.877407 3.335488 10 C 3.866784 4.292542 3.807685 3.469500 2.922520 11 O 4.660733 4.679378 3.768377 3.356656 3.282046 12 O 4.574295 5.271150 4.885213 4.362859 3.523401 13 O 5.322778 4.659616 3.409725 3.427117 4.181420 14 H 1.125422 2.177070 3.245524 3.448136 2.969826 15 H 1.122128 2.178062 3.319848 3.851548 3.400265 16 H 2.175776 1.125570 2.122102 3.016391 3.518041 17 H 2.175146 1.122820 2.147965 3.377058 3.806518 18 H 3.517709 2.207385 1.101156 2.159493 3.388130 19 H 3.984679 3.473701 2.165384 1.099964 2.174641 20 H 3.472207 3.988872 3.390975 2.172474 1.101116 21 H 2.210960 3.507147 3.808354 3.402740 2.174625 22 H 2.614949 3.237012 3.570475 3.896047 3.399925 23 H 3.428308 2.677486 2.376217 3.342473 3.883732 6 7 8 9 10 6 C 0.000000 7 C 2.161424 0.000000 8 C 2.920328 1.408988 0.000000 9 C 3.729471 2.329451 1.490504 0.000000 10 C 2.803750 1.489166 2.329978 2.277267 0.000000 11 O 3.665849 2.361460 2.362569 1.408507 1.408984 12 O 3.342758 2.502586 3.538126 3.405139 1.220393 13 O 4.794249 3.537779 2.503742 1.220428 3.405100 14 H 2.118012 3.783850 4.218124 5.342794 4.815066 15 H 2.150553 2.722684 3.339449 4.694467 4.010328 16 H 3.286950 4.149129 3.783906 4.868521 5.350091 17 H 3.254289 3.132097 2.671974 4.033398 4.544801 18 H 3.808713 3.663543 2.564569 3.034911 4.520246 19 H 3.407860 3.912145 3.372183 3.093675 4.027493 20 H 2.181131 3.418444 3.849496 3.827257 3.143688 21 H 1.102662 2.560257 3.668823 4.401242 2.895248 22 H 2.405008 1.093089 2.235199 3.356127 2.253856 23 H 3.652330 2.238668 1.092442 2.249003 3.344213 11 12 13 14 15 11 O 0.000000 12 O 2.234549 0.000000 13 O 2.233943 4.437533 0.000000 14 H 5.622635 5.388896 6.286693 0.000000 15 H 4.983364 4.648910 5.764631 1.798431 0.000000 16 H 5.679534 6.291747 5.480056 2.275924 2.877229 17 H 4.935688 5.583063 4.757482 2.927319 2.280958 18 H 4.206398 5.669803 3.209552 4.198401 4.203220 19 H 3.559692 4.867336 3.281977 4.464733 4.950734 20 H 3.423928 3.423834 4.587753 3.800924 4.317321 21 H 4.023903 3.030494 5.533553 2.611483 2.488536 22 H 3.353133 2.933058 4.544033 3.635127 2.186873 23 H 3.340659 4.530037 2.929004 4.491916 3.484126 16 17 18 19 20 16 H 0.000000 17 H 1.802325 0.000000 18 H 2.573581 2.502167 0.000000 19 H 3.843543 4.298977 2.498072 0.000000 20 H 4.551000 4.904312 4.302321 2.514753 0.000000 21 H 4.247492 4.129418 4.891038 4.321180 2.518659 22 H 4.310492 3.142385 4.353844 4.845008 4.115964 23 H 3.648850 2.219186 2.443344 4.009351 4.805733 21 22 23 21 H 0.000000 22 H 2.525460 0.000000 23 H 4.446100 2.704156 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.379617 0.848342 -0.448464 2 6 0 -2.403855 -0.670521 -0.589364 3 6 0 -1.354302 -1.367407 0.208550 4 6 0 -0.883675 -0.810927 1.388876 5 6 0 -0.819247 0.581521 1.481790 6 6 0 -1.253970 1.342185 0.388025 7 6 0 0.268807 0.713734 -1.011245 8 6 0 0.279982 -0.695008 -1.035054 9 6 0 1.464529 -1.131831 -0.242818 10 6 0 1.470351 1.145428 -0.244729 11 8 0 2.155209 0.005135 0.219960 12 8 0 1.953252 2.224620 0.057774 13 8 0 1.945422 -2.212905 0.056286 14 1 0 -3.336551 1.196292 0.030893 15 1 0 -2.345792 1.323078 -1.464659 16 1 0 -3.403474 -1.061215 -0.250205 17 1 0 -2.302449 -0.947966 -1.672630 18 1 0 -1.255280 -2.449923 0.032773 19 1 0 -0.443911 -1.446348 2.171671 20 1 0 -0.319304 1.059776 2.338403 21 1 0 -1.055861 2.426406 0.355111 22 1 0 -0.179913 1.367446 -1.763678 23 1 0 -0.122549 -1.335445 -1.823241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2561664 0.8590167 0.6517681 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 468.6567610387 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.001121 0.001736 -0.005909 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) = -0.510193906283E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-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 0.001220017 0.003112244 -0.000603419 2 6 0.000277746 -0.001211399 -0.000692447 3 6 0.002008552 0.001833541 -0.005584519 4 6 -0.000372131 -0.004544228 0.004562757 5 6 0.004184990 -0.005154566 -0.004333638 6 6 -0.005374090 0.004054398 0.007521178 7 6 -0.001600961 0.000378417 0.000101463 8 6 0.000335670 -0.000312894 0.000906175 9 6 -0.000670827 0.000490397 -0.001489512 10 6 0.001948407 -0.000152668 0.001910931 11 8 0.000346370 0.000051390 -0.000814006 12 8 -0.000588938 -0.000572099 -0.000446698 13 8 0.000063497 0.000341187 0.000352069 14 1 0.000464547 0.000539456 0.000338346 15 1 0.000214228 -0.000146040 -0.000302730 16 1 0.000022643 -0.000551804 0.000117935 17 1 0.000584470 0.000367789 -0.000086053 18 1 -0.000050687 0.001132863 -0.000116655 19 1 -0.001245012 -0.000284828 0.000318394 20 1 -0.000573439 0.000112394 -0.001260407 21 1 -0.000057243 0.000473467 0.000549536 22 1 -0.000895854 0.000127200 -0.000155763 23 1 -0.000241957 -0.000084218 -0.000792936 ------------------------------------------------------------------- Cartesian Forces: Max 0.007521178 RMS 0.002025735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008042790 RMS 0.000926670 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 12 13 22 23 25 26 27 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 --- -0.06901 -0.00542 0.00304 0.00757 0.00858 Eigenvalues --- 0.01160 0.01621 0.01710 0.01965 0.02000 Eigenvalues --- 0.02270 0.02912 0.03135 0.03322 0.03462 Eigenvalues --- 0.03651 0.03949 0.04303 0.04543 0.04703 Eigenvalues --- 0.04857 0.05520 0.06111 0.06714 0.07034 Eigenvalues --- 0.07229 0.07317 0.08076 0.08795 0.09062 Eigenvalues --- 0.09303 0.10809 0.11394 0.14141 0.15825 Eigenvalues --- 0.15881 0.17761 0.21497 0.21882 0.24066 Eigenvalues --- 0.24418 0.24997 0.29404 0.30292 0.30828 Eigenvalues --- 0.31036 0.32493 0.32744 0.32835 0.32923 Eigenvalues --- 0.33377 0.33390 0.34733 0.34783 0.35800 Eigenvalues --- 0.38951 0.43091 0.44709 0.46106 0.58285 Eigenvalues --- 0.64404 0.99594 1.060911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 R13 D73 R17 1 0.54412 0.54013 -0.13698 -0.13535 -0.13288 D75 R8 R11 D53 D34 1 0.12597 -0.12297 0.12086 -0.11674 0.11661 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.05847 0.00853 0.00035 -0.06901 2 R2 -0.04246 -0.02992 0.00051 -0.00542 3 R3 0.04907 0.00795 0.00100 0.00304 4 R4 0.04802 0.00750 0.00036 0.00757 5 R5 -0.03670 -0.03457 -0.00020 0.00858 6 R6 0.04933 0.00668 -0.00017 0.01160 7 R7 0.04845 0.00675 -0.00102 0.01621 8 R8 0.00856 -0.12297 -0.00014 0.01710 9 R9 -0.29249 0.54013 0.00004 0.01965 10 R10 0.02762 -0.00223 0.00022 0.02000 11 R11 -0.02172 0.12086 -0.00007 0.02270 12 R12 0.02332 0.00362 0.00006 0.02912 13 R13 0.03479 -0.13698 -0.00044 0.03135 14 R14 0.02525 0.00283 0.00012 0.03322 15 R15 -0.29253 0.54412 0.00020 0.03462 16 R16 0.03014 -0.00346 0.00042 0.03651 17 R17 0.04701 -0.13288 0.00142 0.03949 18 R18 0.02020 0.00012 0.00028 0.04303 19 R19 0.02492 -0.00582 0.00034 0.04543 20 R20 0.02245 0.00033 0.00004 0.04703 21 R21 0.02416 -0.00459 0.00063 0.04857 22 R22 0.01661 -0.00816 0.00031 0.05520 23 R23 0.03399 -0.00586 -0.00011 0.06111 24 R24 0.01730 -0.00787 0.00032 0.06714 25 R25 0.03394 -0.00608 -0.00018 0.07034 26 R26 -0.25839 0.04475 -0.00034 0.07229 27 R27 -0.19921 0.05173 -0.00005 0.07317 28 A1 0.00224 0.02049 0.00034 0.08076 29 A2 0.00397 -0.01016 0.00006 0.08795 30 A3 -0.02269 0.00066 -0.00045 0.09062 31 A4 0.01218 -0.02604 0.00012 0.09303 32 A5 -0.00578 0.00917 0.00006 0.10809 33 A6 0.01163 0.00420 0.00031 0.11394 34 A7 0.01497 0.01725 0.00022 0.14141 35 A8 0.00152 -0.01124 0.00033 0.15825 36 A9 -0.02649 0.00253 -0.00004 0.15881 37 A10 0.01103 -0.02560 0.00141 0.17761 38 A11 -0.01701 0.01123 -0.00046 0.21497 39 A12 0.01718 0.00453 0.00019 0.21882 40 A13 0.00213 0.02079 0.00098 0.24066 41 A14 0.01958 -0.05982 -0.00108 0.24418 42 A15 -0.01363 -0.00011 0.00001 0.24997 43 A16 -0.03220 -0.02949 -0.00341 0.29404 44 A17 0.01129 0.02590 -0.00081 0.30292 45 A18 0.01435 -0.03453 -0.00140 0.30828 46 A19 -0.01107 0.01703 0.00001 0.31036 47 A20 0.00547 0.01481 0.00014 0.32493 48 A21 0.02045 -0.03057 0.00019 0.32744 49 A22 -0.00614 0.01819 -0.00045 0.32835 50 A23 0.01424 -0.02966 0.00068 0.32923 51 A24 0.00672 0.01288 0.00005 0.33377 52 A25 -0.01177 0.02541 0.00096 0.33390 53 A26 0.01255 -0.06080 -0.00019 0.34733 54 A27 -0.00271 -0.00273 0.00023 0.34783 55 A28 -0.01224 -0.03370 0.00115 0.35800 56 A29 0.01126 0.02531 0.00034 0.38951 57 A30 0.00803 -0.02992 0.00403 0.43091 58 A31 0.01386 -0.01279 -0.00140 0.44709 59 A32 0.03452 -0.02181 -0.01024 0.46106 60 A33 0.01531 -0.08480 0.00068 0.58285 61 A34 -0.01105 0.01627 -0.00153 0.64404 62 A35 -0.02550 0.03239 0.00023 0.99594 63 A36 0.00713 0.01203 0.00049 1.06091 64 A37 0.00406 -0.01693 0.000001000.00000 65 A38 0.08386 -0.02211 0.000001000.00000 66 A39 -0.01267 -0.08115 0.000001000.00000 67 A40 -0.01545 0.01756 0.000001000.00000 68 A41 -0.01827 0.03297 0.000001000.00000 69 A42 0.00067 0.01127 0.000001000.00000 70 A43 0.02615 -0.00796 0.000001000.00000 71 A44 0.06593 0.01069 0.000001000.00000 72 A45 -0.09255 -0.00259 0.000001000.00000 73 A46 0.02577 -0.00670 0.000001000.00000 74 A47 0.06629 0.01053 0.000001000.00000 75 A48 -0.09206 -0.00379 0.000001000.00000 76 A49 -0.02406 -0.01845 0.000001000.00000 77 A50 -0.03774 0.06095 0.000001000.00000 78 A51 -0.00964 0.05975 0.000001000.00000 79 A52 0.04734 0.06199 0.000001000.00000 80 A53 -0.03543 0.05294 0.000001000.00000 81 D1 0.05859 -0.00569 0.000001000.00000 82 D2 0.08379 -0.03505 0.000001000.00000 83 D3 0.09026 -0.03456 0.000001000.00000 84 D4 0.03885 0.02108 0.000001000.00000 85 D5 0.06405 -0.00829 0.000001000.00000 86 D6 0.07052 -0.00780 0.000001000.00000 87 D7 0.03551 0.02148 0.000001000.00000 88 D8 0.06072 -0.00788 0.000001000.00000 89 D9 0.06719 -0.00740 0.000001000.00000 90 D10 -0.04746 0.11443 0.000001000.00000 91 D11 -0.05644 0.04385 0.000001000.00000 92 D12 -0.04128 -0.02217 0.000001000.00000 93 D13 -0.03263 0.09650 0.000001000.00000 94 D14 -0.04161 0.02593 0.000001000.00000 95 D15 -0.02644 -0.04009 0.000001000.00000 96 D16 -0.01503 0.09175 0.000001000.00000 97 D17 -0.02401 0.02117 0.000001000.00000 98 D18 -0.00885 -0.04485 0.000001000.00000 99 D19 0.03232 0.02885 0.000001000.00000 100 D20 0.01505 0.06193 0.000001000.00000 101 D21 0.03296 0.03817 0.000001000.00000 102 D22 -0.03241 -0.10772 0.000001000.00000 103 D23 -0.00694 -0.04038 0.000001000.00000 104 D24 -0.03068 0.02920 0.000001000.00000 105 D25 -0.05176 -0.08632 0.000001000.00000 106 D26 -0.02629 -0.01898 0.000001000.00000 107 D27 -0.05004 0.05060 0.000001000.00000 108 D28 -0.06926 -0.08351 0.000001000.00000 109 D29 -0.04379 -0.01617 0.000001000.00000 110 D30 -0.06754 0.05341 0.000001000.00000 111 D31 0.09382 -0.02917 0.000001000.00000 112 D32 0.10501 -0.06057 0.000001000.00000 113 D33 0.09128 -0.03860 0.000001000.00000 114 D34 0.00112 0.11661 0.000001000.00000 115 D35 -0.11486 0.10948 0.000001000.00000 116 D36 0.00490 0.03235 0.000001000.00000 117 D37 -0.11108 0.02521 0.000001000.00000 118 D38 0.00474 -0.02023 0.000001000.00000 119 D39 -0.11124 -0.02736 0.000001000.00000 120 D40 -0.08396 0.00614 0.000001000.00000 121 D41 -0.06456 0.01037 0.000001000.00000 122 D42 -0.06080 0.00296 0.000001000.00000 123 D43 -0.08445 0.00017 0.000001000.00000 124 D44 -0.06505 0.00439 0.000001000.00000 125 D45 -0.06128 -0.00302 0.000001000.00000 126 D46 -0.09153 -0.01198 0.000001000.00000 127 D47 -0.07212 -0.00776 0.000001000.00000 128 D48 -0.06836 -0.01516 0.000001000.00000 129 D49 0.01567 -0.00109 0.000001000.00000 130 D50 -0.10734 -0.01387 0.000001000.00000 131 D51 0.13039 0.01001 0.000001000.00000 132 D52 0.00738 -0.00277 0.000001000.00000 133 D53 0.00608 -0.11674 0.000001000.00000 134 D54 0.00128 -0.03111 0.000001000.00000 135 D55 -0.00368 0.01863 0.000001000.00000 136 D56 0.13026 -0.10735 0.000001000.00000 137 D57 0.12547 -0.02172 0.000001000.00000 138 D58 0.12050 0.02802 0.000001000.00000 139 D59 -0.04396 -0.00845 0.000001000.00000 140 D60 -0.04989 -0.01366 0.000001000.00000 141 D61 -0.06215 -0.01008 0.000001000.00000 142 D62 -0.05552 0.00026 0.000001000.00000 143 D63 -0.06145 -0.00494 0.000001000.00000 144 D64 -0.07371 -0.00137 0.000001000.00000 145 D65 -0.04492 0.01098 0.000001000.00000 146 D66 -0.05085 0.00578 0.000001000.00000 147 D67 -0.06311 0.00935 0.000001000.00000 148 D68 0.07880 -0.00616 0.000001000.00000 149 D69 -0.01100 0.01847 0.000001000.00000 150 D70 0.05728 -0.11240 0.000001000.00000 151 D71 0.11867 -0.02910 0.000001000.00000 152 D72 0.02887 -0.00448 0.000001000.00000 153 D73 0.09715 -0.13535 0.000001000.00000 154 D74 0.05956 0.10135 0.000001000.00000 155 D75 -0.03024 0.12597 0.000001000.00000 156 D76 0.03805 -0.00490 0.000001000.00000 157 D77 0.08822 0.00552 0.000001000.00000 158 D78 0.08890 0.00073 0.000001000.00000 159 D79 0.06289 0.02324 0.000001000.00000 160 D80 0.06357 0.01845 0.000001000.00000 161 D81 0.12869 -0.10552 0.000001000.00000 162 D82 0.12938 -0.11031 0.000001000.00000 163 D83 0.02559 0.01576 0.000001000.00000 164 D84 0.04819 -0.05769 0.000001000.00000 165 D85 -0.02450 0.09126 0.000001000.00000 166 D86 -0.14656 0.00594 0.000001000.00000 167 D87 -0.11587 -0.00257 0.000001000.00000 168 D88 -0.11285 -0.01571 0.000001000.00000 169 D89 -0.08215 -0.02422 0.000001000.00000 170 D90 -0.18202 0.11253 0.000001000.00000 171 D91 -0.15133 0.10402 0.000001000.00000 172 D92 0.08581 -0.02075 0.000001000.00000 173 D93 0.09434 0.05606 0.000001000.00000 174 D94 0.17577 -0.09324 0.000001000.00000 175 D95 0.15240 0.03000 0.000001000.00000 176 D96 0.12992 0.03694 0.000001000.00000 177 D97 -0.13363 -0.03378 0.000001000.00000 178 D98 -0.13310 -0.02986 0.000001000.00000 179 D99 -0.08729 0.04612 0.000001000.00000 180 D100 -0.11391 -0.05741 0.000001000.00000 RFO step: Lambda0=1.729459996D-06 Lambda=-5.47290471D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.916 Iteration 1 RMS(Cart)= 0.04545353 RMS(Int)= 0.00248175 Iteration 2 RMS(Cart)= 0.00209568 RMS(Int)= 0.00073763 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00073762 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88292 -0.00220 0.00000 -0.01467 -0.01391 2.86902 R2 2.80971 0.00285 0.00000 0.01350 0.01328 2.82299 R3 2.12674 0.00036 0.00000 0.00257 0.00257 2.12931 R4 2.12051 0.00040 0.00000 0.00415 0.00440 2.12491 R5 2.81809 -0.00080 0.00000 0.00249 0.00185 2.81994 R6 2.12702 -0.00014 0.00000 0.00111 0.00111 2.12813 R7 2.12182 0.00029 0.00000 -0.00139 -0.00106 2.12076 R8 2.62143 0.00612 0.00000 0.03324 0.03335 2.65478 R9 4.08354 -0.00023 0.00000 -0.00443 -0.00397 4.07957 R10 2.08088 0.00114 0.00000 0.00567 0.00567 2.08655 R11 2.64000 -0.00059 0.00000 -0.00527 -0.00498 2.63503 R12 2.07863 0.00058 0.00000 0.00286 0.00286 2.08149 R13 2.64826 -0.00804 0.00000 -0.03694 -0.03677 2.61148 R14 2.08081 -0.00077 0.00000 -0.00319 -0.00319 2.07761 R15 4.08450 0.00046 0.00000 0.00009 0.00032 4.08482 R16 2.08373 -0.00050 0.00000 -0.00151 -0.00151 2.08222 R17 2.66260 -0.00036 0.00000 0.00169 0.00032 2.66292 R18 2.81412 -0.00062 0.00000 -0.00303 -0.00312 2.81099 R19 2.06564 -0.00029 0.00000 -0.00071 -0.00133 2.06431 R20 2.81665 -0.00028 0.00000 -0.00291 -0.00300 2.81365 R21 2.06442 0.00068 0.00000 0.00333 0.00241 2.06683 R22 2.66169 0.00008 0.00000 0.00195 0.00220 2.66389 R23 2.30627 0.00038 0.00000 0.00129 0.00129 2.30757 R24 2.66259 -0.00007 0.00000 0.00051 0.00076 2.66335 R25 2.30621 0.00064 0.00000 0.00156 0.00156 2.30777 R26 4.13259 0.00030 0.00000 -0.11569 -0.11570 4.01689 R27 4.19365 0.00080 0.00000 0.23242 0.23257 4.42623 A1 1.97651 0.00072 0.00000 0.00477 0.00241 1.97891 A2 1.91096 -0.00033 0.00000 -0.00395 -0.00419 1.90677 A3 1.91564 -0.00040 0.00000 0.00100 0.00353 1.91916 A4 1.87697 -0.00015 0.00000 0.01120 0.01258 1.88955 A5 1.92426 -0.00011 0.00000 -0.00390 -0.00446 1.91979 A6 1.85517 0.00024 0.00000 -0.00994 -0.01065 1.84452 A7 1.98740 -0.00076 0.00000 -0.00116 -0.00366 1.98373 A8 1.90907 -0.00032 0.00000 -0.00780 -0.00806 1.90101 A9 1.91100 0.00068 0.00000 0.00313 0.00610 1.91710 A10 1.87718 0.00059 0.00000 -0.00443 -0.00299 1.87419 A11 1.91471 -0.00015 0.00000 0.00601 0.00506 1.91978 A12 1.85995 0.00001 0.00000 0.00443 0.00368 1.86364 A13 2.10200 -0.00085 0.00000 -0.02098 -0.02139 2.08061 A14 1.64982 0.00075 0.00000 0.03241 0.03142 1.68124 A15 2.02337 -0.00012 0.00000 0.00152 0.00186 2.02523 A16 1.67928 -0.00068 0.00000 -0.00055 0.00007 1.67934 A17 2.09402 0.00102 0.00000 0.01330 0.01332 2.10734 A18 1.71734 -0.00022 0.00000 -0.01596 -0.01544 1.70190 A19 2.06244 -0.00073 0.00000 -0.00719 -0.00773 2.05471 A20 2.10531 0.00097 0.00000 0.00922 0.00943 2.11475 A21 2.10599 -0.00029 0.00000 -0.00003 0.00023 2.10622 A22 2.06553 0.00074 0.00000 0.00613 0.00567 2.07120 A23 2.10086 0.00006 0.00000 0.00334 0.00358 2.10444 A24 2.10862 -0.00086 0.00000 -0.00868 -0.00847 2.10015 A25 2.08709 0.00081 0.00000 0.01803 0.01764 2.10473 A26 1.64345 -0.00072 0.00000 -0.02177 -0.02259 1.62086 A27 2.03288 0.00019 0.00000 0.00572 0.00609 2.03897 A28 1.70006 0.00108 0.00000 0.00718 0.00771 1.70777 A29 2.09587 -0.00114 0.00000 -0.01857 -0.01856 2.07731 A30 1.71125 -0.00001 0.00000 0.00153 0.00181 1.71306 A31 1.88308 0.00007 0.00000 -0.00592 -0.00592 1.87716 A32 1.72231 -0.00081 0.00000 -0.01780 -0.01784 1.70447 A33 1.55333 0.00053 0.00000 0.02844 0.02868 1.58200 A34 1.86726 0.00068 0.00000 0.00458 0.00476 1.87201 A35 2.20131 -0.00055 0.00000 -0.01098 -0.01204 2.18927 A36 2.10851 -0.00010 0.00000 0.00231 0.00314 2.11164 A37 1.87066 -0.00043 0.00000 0.00443 0.00418 1.87484 A38 1.77620 0.00066 0.00000 -0.01478 -0.01475 1.76145 A39 1.52491 -0.00009 0.00000 0.01246 0.01269 1.53759 A40 1.86538 -0.00017 0.00000 0.00011 0.00042 1.86580 A41 2.20857 0.00032 0.00000 0.00791 0.00648 2.21505 A42 2.09961 -0.00018 0.00000 -0.01052 -0.00947 2.09014 A43 1.90474 -0.00031 0.00000 -0.00374 -0.00417 1.90057 A44 2.35044 0.00010 0.00000 0.00233 0.00239 2.35283 A45 2.02784 0.00021 0.00000 0.00097 0.00102 2.02887 A46 1.90428 -0.00064 0.00000 -0.00585 -0.00624 1.89804 A47 2.35069 0.00027 0.00000 0.00310 0.00320 2.35389 A48 2.02816 0.00037 0.00000 0.00255 0.00266 2.03081 A49 1.88238 0.00046 0.00000 0.00591 0.00589 1.88827 A50 1.73378 0.00015 0.00000 0.06479 0.06473 1.79851 A51 1.76944 -0.00002 0.00000 -0.06457 -0.06514 1.70429 A52 1.87581 -0.00003 0.00000 -0.03648 -0.03788 1.83793 A53 1.78301 0.00006 0.00000 0.00401 0.00162 1.78463 D1 0.06711 -0.00027 0.00000 -0.12719 -0.12714 -0.06002 D2 2.16765 -0.00025 0.00000 -0.13924 -0.13906 2.02859 D3 -2.08337 -0.00004 0.00000 -0.13658 -0.13579 -2.21915 D4 -2.02729 -0.00032 0.00000 -0.14179 -0.14178 -2.16907 D5 0.07325 -0.00031 0.00000 -0.15384 -0.15371 -0.08046 D6 2.10542 -0.00010 0.00000 -0.15118 -0.15043 1.95498 D7 2.22577 -0.00020 0.00000 -0.12808 -0.12856 2.09721 D8 -1.95688 -0.00018 0.00000 -0.14014 -0.14048 -2.09736 D9 0.07529 0.00003 0.00000 -0.13748 -0.13721 -0.06192 D10 -0.60280 -0.00090 0.00000 0.08458 0.08542 -0.51738 D11 1.15908 0.00009 0.00000 0.08336 0.08390 1.24298 D12 2.92416 -0.00027 0.00000 0.07471 0.07510 2.99925 D13 1.51088 -0.00096 0.00000 0.09037 0.09047 1.60135 D14 -3.01042 0.00003 0.00000 0.08915 0.08895 -2.92146 D15 -1.24534 -0.00033 0.00000 0.08049 0.08015 -1.16519 D16 -2.75672 -0.00081 0.00000 0.08277 0.08245 -2.67427 D17 -0.99484 0.00018 0.00000 0.08154 0.08093 -0.91390 D18 0.77024 -0.00018 0.00000 0.07289 0.07213 0.84236 D19 -1.53682 -0.00047 0.00000 -0.05878 -0.05927 -1.59609 D20 0.65211 0.00008 0.00000 -0.05472 -0.05685 0.59526 D21 2.68136 -0.00001 0.00000 -0.04900 -0.05016 2.63120 D22 0.50940 -0.00072 0.00000 0.10029 0.09959 0.60898 D23 -1.23476 -0.00023 0.00000 0.08499 0.08496 -1.14980 D24 -3.00832 -0.00035 0.00000 0.08608 0.08580 -2.92253 D25 -1.60896 -0.00024 0.00000 0.11407 0.11417 -1.49479 D26 2.93007 0.00025 0.00000 0.09878 0.09954 3.02961 D27 1.15650 0.00013 0.00000 0.09986 0.10038 1.25688 D28 2.65785 -0.00050 0.00000 0.10812 0.10881 2.76666 D29 0.91370 0.00000 0.00000 0.09282 0.09418 1.00787 D30 -0.85987 -0.00012 0.00000 0.09391 0.09501 -0.76485 D31 1.67775 -0.00039 0.00000 -0.06580 -0.06457 1.61318 D32 -0.51513 0.00021 0.00000 -0.07066 -0.06773 -0.58287 D33 -2.54242 -0.00041 0.00000 -0.07091 -0.06882 -2.61124 D34 -0.57736 -0.00002 0.00000 -0.02857 -0.02765 -0.60501 D35 2.71048 0.00041 0.00000 -0.04395 -0.04333 2.66714 D36 1.15017 0.00027 0.00000 0.00500 0.00470 1.15487 D37 -1.84518 0.00071 0.00000 -0.01038 -0.01098 -1.85616 D38 2.95550 -0.00015 0.00000 -0.01086 -0.01027 2.94524 D39 -0.03985 0.00029 0.00000 -0.02624 -0.02595 -0.06579 D40 1.03394 0.00043 0.00000 0.00684 0.00637 1.04031 D41 2.98897 0.00036 0.00000 0.00233 0.00212 2.99109 D42 -1.19251 0.00020 0.00000 -0.00679 -0.00596 -1.19847 D43 -1.08346 0.00127 0.00000 0.02259 0.02243 -1.06103 D44 0.87157 0.00120 0.00000 0.01808 0.01818 0.88975 D45 2.97328 0.00104 0.00000 0.00897 0.01010 2.98338 D46 3.07721 0.00042 0.00000 0.01245 0.01199 3.08920 D47 -1.25095 0.00036 0.00000 0.00795 0.00774 -1.24321 D48 0.85076 0.00020 0.00000 -0.00117 -0.00033 0.85043 D49 0.01853 -0.00014 0.00000 -0.01472 -0.01468 0.00385 D50 -2.98711 0.00039 0.00000 -0.02049 -0.02068 -3.00779 D51 3.01381 -0.00047 0.00000 0.00147 0.00173 3.01555 D52 0.00817 0.00006 0.00000 -0.00429 -0.00427 0.00391 D53 0.58578 0.00008 0.00000 -0.01294 -0.01352 0.57227 D54 -1.14364 0.00009 0.00000 0.00428 0.00448 -1.13916 D55 -2.95521 -0.00026 0.00000 0.00308 0.00274 -2.95247 D56 -2.69239 -0.00038 0.00000 -0.00616 -0.00656 -2.69895 D57 1.86138 -0.00036 0.00000 0.01106 0.01143 1.87281 D58 0.04981 -0.00071 0.00000 0.00986 0.00969 0.05950 D59 -1.18416 0.00029 0.00000 0.00732 0.00814 -1.17602 D60 -3.12305 -0.00015 0.00000 0.01125 0.01170 -3.11135 D61 1.04773 -0.00008 0.00000 0.00541 0.00525 1.05298 D62 0.92018 0.00115 0.00000 0.02267 0.02294 0.94313 D63 -1.01871 0.00071 0.00000 0.02660 0.02651 -0.99220 D64 -3.13111 0.00078 0.00000 0.02076 0.02005 -3.11106 D65 3.04828 0.00023 0.00000 0.00553 0.00602 3.05430 D66 1.10939 -0.00020 0.00000 0.00946 0.00958 1.11898 D67 -1.00301 -0.00013 0.00000 0.00362 0.00313 -0.99988 D68 0.08772 0.00069 0.00000 -0.01804 -0.01810 0.06962 D69 -1.80555 0.00020 0.00000 -0.00327 -0.00338 -1.80893 D70 1.82871 0.00036 0.00000 0.00547 0.00510 1.83381 D71 1.92616 0.00009 0.00000 -0.03858 -0.03858 1.88758 D72 0.03289 -0.00040 0.00000 -0.02381 -0.02387 0.00902 D73 -2.61604 -0.00024 0.00000 -0.01507 -0.01538 -2.63142 D74 -1.69765 0.00019 0.00000 -0.04569 -0.04541 -1.74305 D75 2.69227 -0.00030 0.00000 -0.03092 -0.03069 2.66158 D76 0.04334 -0.00013 0.00000 -0.02218 -0.02221 0.02113 D77 1.91459 0.00042 0.00000 0.01239 0.01235 1.92693 D78 -1.21481 -0.00035 0.00000 0.03467 0.03461 -1.18020 D79 -0.03695 0.00047 0.00000 0.02445 0.02435 -0.01260 D80 3.11683 -0.00030 0.00000 0.04672 0.04661 -3.11974 D81 -2.72727 0.00054 0.00000 0.03559 0.03591 -2.69136 D82 0.42652 -0.00023 0.00000 0.05786 0.05817 0.48469 D83 -0.62190 -0.00043 0.00000 -0.03004 -0.03003 -0.65194 D84 1.32540 -0.00008 0.00000 -0.01838 -0.01873 1.30667 D85 -2.35881 0.00020 0.00000 -0.02656 -0.02685 -2.38566 D86 -1.97776 0.00049 0.00000 0.01733 0.01745 -1.96031 D87 1.18488 0.00010 0.00000 0.04582 0.04604 1.23092 D88 -0.01876 0.00023 0.00000 0.01614 0.01615 -0.00261 D89 -3.13931 -0.00016 0.00000 0.04463 0.04474 -3.09457 D90 2.66711 0.00025 0.00000 0.01404 0.01352 2.68063 D91 -0.45344 -0.00015 0.00000 0.04254 0.04211 -0.41133 D92 0.74481 -0.00048 0.00000 -0.04729 -0.04733 0.69747 D93 -1.16655 0.00007 0.00000 -0.06417 -0.06402 -1.23057 D94 2.52682 0.00023 0.00000 -0.05795 -0.05779 2.46903 D95 -0.00446 0.00007 0.00000 -0.00078 -0.00086 -0.00532 D96 3.12046 0.00038 0.00000 -0.02333 -0.02344 3.09702 D97 0.02506 -0.00033 0.00000 -0.01424 -0.01413 0.01093 D98 -3.12620 0.00028 0.00000 -0.03188 -0.03172 3.12527 D99 0.24655 -0.00017 0.00000 0.06004 0.06067 0.30722 D100 -0.48187 0.00028 0.00000 0.09528 0.09370 -0.38817 Item Value Threshold Converged? Maximum Force 0.008043 0.000450 NO RMS Force 0.000927 0.000300 NO Maximum Displacement 0.259228 0.001800 NO RMS Displacement 0.045863 0.001200 NO Predicted change in Energy=-1.977236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.350184 -0.774560 -0.576221 2 6 0 2.397101 0.742902 -0.566355 3 6 0 1.313143 1.370281 0.244957 4 6 0 0.875163 0.729789 1.416084 5 6 0 0.859562 -0.664485 1.425919 6 6 0 1.276432 -1.340206 0.294825 7 6 0 -0.297194 -0.687520 -1.035664 8 6 0 -0.324340 0.721000 -1.003068 9 6 0 -1.490685 1.112202 -0.164332 10 6 0 -1.450815 -1.169917 -0.229967 11 8 0 -2.140926 -0.054641 0.286045 12 8 0 -1.882158 -2.267980 0.085589 13 8 0 -1.999925 2.173584 0.160105 14 1 0 3.340851 -1.179153 -0.223343 15 1 0 2.227222 -1.147947 -1.629720 16 1 0 3.380126 1.074994 -0.128624 17 1 0 2.363047 1.131907 -1.618486 18 1 0 1.174677 2.457462 0.110709 19 1 0 0.441030 1.302565 2.250777 20 1 0 0.409973 -1.212830 2.266113 21 1 0 1.099840 -2.425585 0.225053 22 1 0 0.117459 -1.294475 -1.843732 23 1 0 0.041858 1.403126 -1.775612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518219 0.000000 3 C 2.519947 1.492246 0.000000 4 C 2.899661 2.499306 1.404847 0.000000 5 C 2.498527 2.883386 2.395971 1.394396 0.000000 6 C 1.493861 2.517314 2.711194 2.388120 1.381938 7 C 2.688359 3.086355 2.909934 3.065005 2.719927 8 C 3.093861 2.756345 2.158815 2.700219 3.036638 9 C 4.299047 3.925925 2.845272 2.870748 3.348011 10 C 3.837159 4.310277 3.783863 3.424696 2.887085 11 O 4.629456 4.685761 3.736667 3.314983 3.267132 12 O 4.536631 5.272808 4.844821 4.284817 3.447421 13 O 5.306334 4.680645 3.410119 3.453717 4.222983 14 H 1.126783 2.168552 3.290976 3.522982 3.023532 15 H 1.124454 2.175986 3.269775 3.825033 3.382478 16 H 2.163788 1.126158 2.121127 2.963128 3.434477 17 H 2.172809 1.122259 2.152102 3.403545 3.841340 18 H 3.507087 2.211889 1.104155 2.185994 3.402298 19 H 3.993901 3.475006 2.188260 1.101480 2.173672 20 H 3.469202 3.974473 3.401947 2.170879 1.099426 21 H 2.220649 3.514046 3.801906 3.380151 2.145061 22 H 2.619533 3.313512 3.590710 3.911286 3.411483 23 H 3.392525 2.728621 2.387455 3.366705 3.897878 6 7 8 9 10 6 C 0.000000 7 C 2.161596 0.000000 8 C 2.914716 1.409159 0.000000 9 C 3.725865 2.328656 1.488919 0.000000 10 C 2.782495 1.487512 2.332852 2.283411 0.000000 11 O 3.651177 2.355164 2.358690 1.409672 1.409384 12 O 3.298672 2.503432 3.542030 3.411941 1.221219 13 O 4.806182 3.537665 2.504108 1.221113 3.410671 14 H 2.134541 3.759913 4.201450 5.347667 4.791680 15 H 2.155189 2.633927 3.224302 4.591129 3.935447 16 H 3.230795 4.177543 3.822700 4.871085 5.328028 17 H 3.309507 3.275192 2.787406 4.119006 4.666039 18 H 3.803490 3.656704 2.550069 2.998254 4.490784 19 H 3.392328 3.912302 3.392863 3.098469 3.980746 20 H 2.157070 3.417274 3.868651 3.863332 3.113645 21 H 1.101862 2.561637 3.665729 4.402088 2.879164 22 H 2.432844 1.092385 2.228013 3.346432 2.253715 23 H 3.651952 2.243497 1.093718 2.242665 3.352258 11 12 13 14 15 11 O 0.000000 12 O 2.237412 0.000000 13 O 2.236231 4.443750 0.000000 14 H 5.619065 5.344232 6.317577 0.000000 15 H 4.893485 4.591706 5.666111 1.794169 0.000000 16 H 5.650668 6.238029 5.498656 2.256479 2.919580 17 H 5.031989 5.699550 4.825350 2.871154 2.283924 18 H 4.163488 5.628026 3.187652 4.246042 4.139555 19 H 3.516913 4.778498 3.329841 4.548534 4.924810 20 H 3.430620 3.334950 4.659471 3.845592 4.299316 21 H 4.015926 2.989416 5.546632 2.603226 2.518637 22 H 3.342670 2.944225 4.530575 3.609600 2.125645 23 H 3.337673 4.543449 2.917102 4.467781 3.362302 16 17 18 19 20 16 H 0.000000 17 H 1.804821 0.000000 18 H 2.613906 2.481821 0.000000 19 H 3.788354 4.323711 2.540063 0.000000 20 H 4.448676 4.939879 4.324533 2.515634 0.000000 21 H 4.192714 4.201200 4.884959 4.293797 2.472370 22 H 4.381892 3.313718 4.360571 4.859457 4.121049 23 H 3.736881 2.342257 2.439899 4.047377 4.828485 21 22 23 21 H 0.000000 22 H 2.554281 0.000000 23 H 4.447586 2.699520 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363148 0.800516 -0.502000 2 6 0 -2.425680 -0.716297 -0.520944 3 6 0 -1.326090 -1.370616 0.246888 4 6 0 -0.848832 -0.758218 1.417695 5 6 0 -0.818343 0.635351 1.454766 6 6 0 -1.259579 1.337820 0.349505 7 6 0 0.269285 0.696477 -1.037488 8 6 0 0.282561 -0.712614 -1.033642 9 6 0 1.467744 -1.132185 -0.236033 10 6 0 1.449986 1.151076 -0.255197 11 8 0 2.142528 0.018840 0.218922 12 8 0 1.901478 2.238227 0.069818 13 8 0 1.974702 -2.204887 0.052791 14 1 0 -3.339260 1.207731 -0.113387 15 1 0 -2.265793 1.193805 -1.550924 16 1 0 -3.399505 -1.047366 -0.062370 17 1 0 -2.425150 -1.084352 -1.581134 18 1 0 -1.202841 -2.456193 0.087234 19 1 0 -0.397551 -1.351970 2.228289 20 1 0 -0.339703 1.162174 2.292680 21 1 0 -1.073637 2.422578 0.296348 22 1 0 -0.161422 1.323669 -1.821343 23 1 0 -0.112235 -1.375375 -1.808951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2549739 0.8642600 0.6549845 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 468.9915649399 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.010909 -0.001249 -0.004576 Ang= 1.36 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) = -0.504391593788E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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 0.000121871 -0.004589089 0.000220272 2 6 -0.001973666 0.002650056 0.000152284 3 6 -0.004420359 -0.004420144 0.006984956 4 6 0.004691082 0.007661823 -0.007230340 5 6 -0.000478663 0.006056692 0.011449475 6 6 0.004522101 -0.006038847 -0.014193577 7 6 -0.000619361 -0.000089067 -0.000776804 8 6 0.002926990 0.002336636 0.001806874 9 6 -0.003411501 -0.000528012 -0.002106442 10 6 0.001454291 0.000658816 0.002900346 11 8 -0.001146000 0.000328780 0.000762715 12 8 -0.000690142 0.001414119 -0.001545826 13 8 0.001345550 -0.001297829 0.000873604 14 1 -0.001041261 0.000166130 0.001129515 15 1 0.000244185 0.000080450 0.000769885 16 1 -0.000110212 0.000714857 -0.000166980 17 1 -0.000084241 0.000319899 0.000011137 18 1 0.000177891 -0.001745499 0.001897380 19 1 -0.000863009 -0.000205790 -0.002105145 20 1 -0.001960869 0.000125033 0.001034034 21 1 0.001002676 -0.001099664 -0.001754723 22 1 -0.000233895 -0.001057471 0.000344307 23 1 0.000546541 -0.001441881 -0.000456948 ------------------------------------------------------------------- Cartesian Forces: Max 0.014193577 RMS 0.003331300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012898680 RMS 0.001499449 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 11 12 13 15 19 20 21 22 24 25 28 29 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 --- -0.06937 -0.00052 0.00139 0.00717 0.00907 Eigenvalues --- 0.01198 0.01616 0.01710 0.01952 0.01996 Eigenvalues --- 0.02308 0.02909 0.03122 0.03326 0.03461 Eigenvalues --- 0.03652 0.03989 0.04369 0.04481 0.04739 Eigenvalues --- 0.04852 0.05538 0.06098 0.06710 0.06976 Eigenvalues --- 0.07214 0.07354 0.08046 0.08840 0.09091 Eigenvalues --- 0.09308 0.10840 0.11311 0.14106 0.15865 Eigenvalues --- 0.15898 0.17780 0.21539 0.21871 0.24064 Eigenvalues --- 0.24486 0.24980 0.29546 0.30377 0.30871 Eigenvalues --- 0.31045 0.32590 0.32745 0.32839 0.32962 Eigenvalues --- 0.33377 0.33395 0.34733 0.34783 0.35802 Eigenvalues --- 0.38971 0.43178 0.44730 0.46764 0.58283 Eigenvalues --- 0.64464 0.99594 1.060981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 R13 D73 R17 1 0.54442 0.54020 -0.13921 -0.13462 -0.13243 D75 R8 R11 D53 D34 1 0.12700 -0.12073 0.12059 -0.11644 0.11599 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.07192 0.00690 -0.00124 -0.06937 2 R2 -0.03292 -0.02865 0.00053 -0.00052 3 R3 0.05245 0.00812 0.00051 0.00139 4 R4 0.05244 0.00860 -0.00098 0.00717 5 R5 -0.03380 -0.03468 -0.00126 0.00907 6 R6 0.05139 0.00661 -0.00086 0.01198 7 R7 0.04961 0.00585 -0.00123 0.01616 8 R8 0.03842 -0.12073 -0.00035 0.01710 9 R9 -0.29883 0.54020 0.00036 0.01952 10 R10 0.03321 -0.00180 -0.00098 0.01996 11 R11 -0.02654 0.12059 -0.00064 0.02308 12 R12 0.02644 0.00398 0.00025 0.02909 13 R13 0.00111 -0.13921 -0.00093 0.03122 14 R14 0.02292 0.00260 0.00025 0.03326 15 R15 -0.29349 0.54442 0.00058 0.03461 16 R16 0.02929 -0.00357 0.00041 0.03652 17 R17 0.04746 -0.13243 0.00143 0.03989 18 R18 0.01742 0.00000 0.00083 0.04369 19 R19 0.02451 -0.00710 -0.00067 0.04481 20 R20 0.02031 0.00021 0.00013 0.04739 21 R21 0.02608 -0.00329 0.00081 0.04852 22 R22 0.01914 -0.00789 -0.00002 0.05538 23 R23 0.03587 -0.00565 0.00009 0.06098 24 R24 0.01823 -0.00779 -0.00061 0.06710 25 R25 0.03605 -0.00591 0.00126 0.06976 26 R26 -0.36899 0.05332 0.00040 0.07214 27 R27 0.00378 0.04535 0.00005 0.07354 28 A1 0.00595 0.01800 -0.00022 0.08046 29 A2 -0.00016 -0.01009 0.00038 0.08840 30 A3 -0.01972 0.00072 0.00059 0.09091 31 A4 0.02311 -0.02589 -0.00063 0.09308 32 A5 -0.01103 0.01256 -0.00064 0.10840 33 A6 0.00243 0.00300 0.00008 0.11311 34 A7 0.01063 0.01999 0.00105 0.14106 35 A8 -0.00505 -0.01192 -0.00060 0.15865 36 A9 -0.02305 0.00155 0.00037 0.15898 37 A10 0.00881 -0.02540 0.00065 0.17780 38 A11 -0.00951 0.00812 0.00128 0.21539 39 A12 0.01984 0.00605 -0.00012 0.21871 40 A13 -0.01711 0.02287 -0.00023 0.24064 41 A14 0.04791 -0.06156 0.00196 0.24486 42 A15 -0.01100 -0.00008 -0.00028 0.24980 43 A16 -0.03306 -0.02931 0.00544 0.29546 44 A17 0.02298 0.02649 0.00016 0.30377 45 A18 -0.00028 -0.03448 0.00257 0.30871 46 A19 -0.01774 0.01733 0.00058 0.31045 47 A20 0.01311 0.01471 -0.00067 0.32590 48 A21 0.01975 -0.03101 -0.00027 0.32745 49 A22 -0.00097 0.01805 0.00025 0.32839 50 A23 0.01715 -0.02940 -0.00072 0.32962 51 A24 -0.00111 0.01264 -0.00021 0.33377 52 A25 0.00456 0.02380 -0.00149 0.33395 53 A26 -0.00737 -0.05925 -0.00006 0.34733 54 A27 0.00218 -0.00279 0.00010 0.34783 55 A28 -0.00653 -0.03373 -0.00193 0.35802 56 A29 -0.00481 0.02463 -0.00129 0.38971 57 A30 0.00924 -0.02981 0.00564 0.43178 58 A31 0.00975 -0.01257 0.00129 0.44730 59 A32 0.01803 -0.02174 0.01704 0.46764 60 A33 0.04069 -0.08622 -0.00126 0.58283 61 A34 -0.00716 0.01651 0.00240 0.64464 62 A35 -0.03699 0.03368 -0.00004 0.99594 63 A36 0.01040 0.01211 -0.00175 1.06098 64 A37 0.00740 -0.01669 0.000001000.00000 65 A38 0.07170 -0.02421 0.000001000.00000 66 A39 -0.00203 -0.07985 0.000001000.00000 67 A40 -0.01477 0.01748 0.000001000.00000 68 A41 -0.01192 0.03430 0.000001000.00000 69 A42 -0.00864 0.01079 0.000001000.00000 70 A43 0.02280 -0.00822 0.000001000.00000 71 A44 0.06903 0.01085 0.000001000.00000 72 A45 -0.09384 -0.00235 0.000001000.00000 73 A46 0.02004 -0.00729 0.000001000.00000 74 A47 0.07076 0.01080 0.000001000.00000 75 A48 -0.09128 -0.00338 0.000001000.00000 76 A49 -0.01957 -0.01815 0.000001000.00000 77 A50 0.02055 0.06018 0.000001000.00000 78 A51 -0.06397 0.05991 0.000001000.00000 79 A52 0.01631 0.05782 0.000001000.00000 80 A53 -0.03235 0.05615 0.000001000.00000 81 D1 -0.05503 -0.00185 0.000001000.00000 82 D2 -0.04056 -0.02950 0.000001000.00000 83 D3 -0.03259 -0.02820 0.000001000.00000 84 D4 -0.08837 0.02641 0.000001000.00000 85 D5 -0.07390 -0.00124 0.000001000.00000 86 D6 -0.06593 0.00006 0.000001000.00000 87 D7 -0.08015 0.02815 0.000001000.00000 88 D8 -0.06567 0.00049 0.000001000.00000 89 D9 -0.05771 0.00180 0.000001000.00000 90 D10 0.02910 0.11085 0.000001000.00000 91 D11 0.01769 0.03895 0.000001000.00000 92 D12 0.02459 -0.02618 0.000001000.00000 93 D13 0.04913 0.09143 0.000001000.00000 94 D14 0.03771 0.01953 0.000001000.00000 95 D15 0.04462 -0.04560 0.000001000.00000 96 D16 0.05898 0.08732 0.000001000.00000 97 D17 0.04756 0.01542 0.000001000.00000 98 D18 0.05447 -0.04971 0.000001000.00000 99 D19 -0.02189 0.02916 0.000001000.00000 100 D20 -0.03603 0.06153 0.000001000.00000 101 D21 -0.01303 0.03901 0.000001000.00000 102 D22 0.05501 -0.11044 0.000001000.00000 103 D23 0.06905 -0.04494 0.000001000.00000 104 D24 0.04674 0.02625 0.000001000.00000 105 D25 0.04865 -0.09029 0.000001000.00000 106 D26 0.06269 -0.02478 0.000001000.00000 107 D27 0.04037 0.04640 0.000001000.00000 108 D28 0.02520 -0.08760 0.000001000.00000 109 D29 0.03924 -0.02210 0.000001000.00000 110 D30 0.01693 0.04908 0.000001000.00000 111 D31 0.03680 -0.02712 0.000001000.00000 112 D32 0.04630 -0.05952 0.000001000.00000 113 D33 0.02979 -0.03702 0.000001000.00000 114 D34 -0.02226 0.11599 0.000001000.00000 115 D35 -0.15443 0.10950 0.000001000.00000 116 D36 0.01037 0.03189 0.000001000.00000 117 D37 -0.12180 0.02540 0.000001000.00000 118 D38 -0.00530 -0.02120 0.000001000.00000 119 D39 -0.13747 -0.02769 0.000001000.00000 120 D40 -0.08216 0.00947 0.000001000.00000 121 D41 -0.06618 0.01308 0.000001000.00000 122 D42 -0.07019 0.00608 0.000001000.00000 123 D43 -0.06744 0.00347 0.000001000.00000 124 D44 -0.05146 0.00708 0.000001000.00000 125 D45 -0.05547 0.00008 0.000001000.00000 126 D46 -0.08365 -0.00995 0.000001000.00000 127 D47 -0.06767 -0.00634 0.000001000.00000 128 D48 -0.07168 -0.01334 0.000001000.00000 129 D49 0.00387 -0.00108 0.000001000.00000 130 D50 -0.12776 -0.01339 0.000001000.00000 131 D51 0.13486 0.00894 0.000001000.00000 132 D52 0.00323 -0.00337 0.000001000.00000 133 D53 -0.00736 -0.11644 0.000001000.00000 134 D54 0.00437 -0.03086 0.000001000.00000 135 D55 -0.00122 0.01778 0.000001000.00000 136 D56 0.12534 -0.10739 0.000001000.00000 137 D57 0.13707 -0.02181 0.000001000.00000 138 D58 0.13148 0.02683 0.000001000.00000 139 D59 -0.03923 -0.00479 0.000001000.00000 140 D60 -0.04109 -0.01085 0.000001000.00000 141 D61 -0.06004 -0.00688 0.000001000.00000 142 D62 -0.03693 0.00327 0.000001000.00000 143 D63 -0.03879 -0.00279 0.000001000.00000 144 D64 -0.05774 0.00118 0.000001000.00000 145 D65 -0.04128 0.01311 0.000001000.00000 146 D66 -0.04314 0.00705 0.000001000.00000 147 D67 -0.06209 0.01101 0.000001000.00000 148 D68 0.06474 -0.00749 0.000001000.00000 149 D69 -0.01299 0.01938 0.000001000.00000 150 D70 0.06258 -0.11187 0.000001000.00000 151 D71 0.08598 -0.03024 0.000001000.00000 152 D72 0.00825 -0.00337 0.000001000.00000 153 D73 0.08382 -0.13462 0.000001000.00000 154 D74 0.02142 0.10013 0.000001000.00000 155 D75 -0.05631 0.12700 0.000001000.00000 156 D76 0.01926 -0.00425 0.000001000.00000 157 D77 0.10153 0.00361 0.000001000.00000 158 D78 0.12239 -0.00091 0.000001000.00000 159 D79 0.08595 0.02119 0.000001000.00000 160 D80 0.10681 0.01667 0.000001000.00000 161 D81 0.16273 -0.10938 0.000001000.00000 162 D82 0.18360 -0.11390 0.000001000.00000 163 D83 -0.00293 0.01918 0.000001000.00000 164 D84 0.02967 -0.05318 0.000001000.00000 165 D85 -0.05004 0.09595 0.000001000.00000 166 D86 -0.13250 0.00681 0.000001000.00000 167 D87 -0.07546 -0.00044 0.000001000.00000 168 D88 -0.10013 -0.01553 0.000001000.00000 169 D89 -0.04308 -0.02278 0.000001000.00000 170 D90 -0.17018 0.11235 0.000001000.00000 171 D91 -0.11313 0.10510 0.000001000.00000 172 D92 0.04295 -0.01604 0.000001000.00000 173 D93 0.03804 0.05985 0.000001000.00000 174 D94 0.12386 -0.08916 0.000001000.00000 175 D95 0.15455 0.02890 0.000001000.00000 176 D96 0.11395 0.03511 0.000001000.00000 177 D97 -0.14901 -0.03122 0.000001000.00000 178 D98 -0.16236 -0.02731 0.000001000.00000 179 D99 -0.03401 0.04674 0.000001000.00000 180 D100 -0.03309 -0.05812 0.000001000.00000 RFO step: Lambda0=2.216987376D-05 Lambda=-1.83024020D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.03241695 RMS(Int)= 0.00268698 Iteration 2 RMS(Cart)= 0.00219927 RMS(Int)= 0.00025487 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00025485 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86902 0.00366 0.00000 0.00078 0.00083 2.86984 R2 2.82299 -0.00375 0.00000 0.00068 0.00107 2.82406 R3 2.12931 -0.00062 0.00000 0.00061 0.00061 2.12992 R4 2.12491 -0.00068 0.00000 -0.00281 -0.00238 2.12253 R5 2.81994 0.00041 0.00000 -0.00061 -0.00048 2.81946 R6 2.12813 0.00005 0.00000 0.00033 0.00033 2.12846 R7 2.12076 -0.00010 0.00000 0.00035 0.00042 2.12119 R8 2.65478 -0.01016 0.00000 -0.00316 -0.00314 2.65163 R9 4.07957 -0.00017 0.00000 0.00328 0.00333 4.08290 R10 2.08655 -0.00197 0.00000 -0.00010 -0.00010 2.08645 R11 2.63503 0.00118 0.00000 0.00117 0.00120 2.63622 R12 2.08149 -0.00136 0.00000 0.00033 0.00033 2.08183 R13 2.61148 0.01290 0.00000 0.00392 0.00393 2.61542 R14 2.07761 0.00153 0.00000 -0.00001 -0.00001 2.07760 R15 4.08482 -0.00075 0.00000 -0.00365 -0.00378 4.08105 R16 2.08222 0.00103 0.00000 -0.00019 -0.00019 2.08202 R17 2.66292 0.00032 0.00000 -0.00016 -0.00024 2.66268 R18 2.81099 0.00069 0.00000 0.00227 0.00230 2.81329 R19 2.06431 0.00051 0.00000 0.00027 -0.00014 2.06417 R20 2.81365 0.00107 0.00000 -0.00046 -0.00049 2.81316 R21 2.06683 -0.00053 0.00000 -0.00086 -0.00102 2.06581 R22 2.66389 -0.00072 0.00000 -0.00035 -0.00036 2.66353 R23 2.30757 -0.00146 0.00000 0.00023 0.00023 2.30780 R24 2.66335 0.00001 0.00000 -0.00052 -0.00050 2.66285 R25 2.30777 -0.00143 0.00000 0.00009 0.00009 2.30786 R26 4.01689 0.00068 0.00000 0.24022 0.24009 4.25697 R27 4.42623 -0.00098 0.00000 -0.14453 -0.14466 4.28156 A1 1.97891 -0.00073 0.00000 0.00396 0.00305 1.98196 A2 1.90677 0.00044 0.00000 -0.00583 -0.00563 1.90114 A3 1.91916 0.00046 0.00000 -0.00066 -0.00060 1.91857 A4 1.88955 -0.00015 0.00000 -0.01223 -0.01193 1.87761 A5 1.91979 -0.00027 0.00000 0.00765 0.00818 1.92798 A6 1.84452 0.00032 0.00000 0.00703 0.00681 1.85133 A7 1.98373 0.00075 0.00000 -0.00253 -0.00310 1.98063 A8 1.90101 0.00055 0.00000 0.00032 0.00049 1.90150 A9 1.91710 -0.00080 0.00000 -0.00081 -0.00064 1.91646 A10 1.87419 -0.00088 0.00000 0.00459 0.00482 1.87902 A11 1.91978 0.00050 0.00000 0.00339 0.00358 1.92335 A12 1.86364 -0.00017 0.00000 -0.00509 -0.00526 1.85838 A13 2.08061 0.00132 0.00000 0.00715 0.00709 2.08771 A14 1.68124 -0.00067 0.00000 -0.01716 -0.01759 1.66365 A15 2.02523 0.00031 0.00000 0.00234 0.00246 2.02769 A16 1.67934 0.00099 0.00000 0.00832 0.00843 1.68778 A17 2.10734 -0.00184 0.00000 -0.00719 -0.00724 2.10010 A18 1.70190 0.00021 0.00000 0.00255 0.00286 1.70475 A19 2.05471 0.00220 0.00000 0.00442 0.00427 2.05897 A20 2.11475 -0.00188 0.00000 -0.00339 -0.00337 2.11137 A21 2.10622 -0.00038 0.00000 -0.00302 -0.00301 2.10321 A22 2.07120 -0.00226 0.00000 -0.00546 -0.00561 2.06559 A23 2.10444 0.00014 0.00000 0.00050 0.00054 2.10498 A24 2.10015 0.00198 0.00000 0.00364 0.00367 2.10382 A25 2.10473 -0.00166 0.00000 -0.01025 -0.01037 2.09436 A26 1.62086 0.00128 0.00000 0.03486 0.03444 1.65529 A27 2.03897 -0.00026 0.00000 -0.00325 -0.00300 2.03597 A28 1.70777 -0.00152 0.00000 -0.01279 -0.01269 1.69508 A29 2.07731 0.00195 0.00000 0.00871 0.00854 2.08585 A30 1.71306 0.00014 0.00000 -0.00930 -0.00894 1.70412 A31 1.87716 0.00012 0.00000 0.00225 0.00177 1.87893 A32 1.70447 0.00111 0.00000 0.01661 0.01710 1.72157 A33 1.58200 -0.00109 0.00000 -0.01693 -0.01699 1.56501 A34 1.87201 -0.00102 0.00000 -0.00246 -0.00248 1.86953 A35 2.18927 0.00071 0.00000 0.01245 0.01256 2.20183 A36 2.11164 0.00036 0.00000 -0.01018 -0.01018 2.10146 A37 1.87484 0.00055 0.00000 0.00012 -0.00038 1.87447 A38 1.76145 -0.00016 0.00000 -0.01718 -0.01681 1.74464 A39 1.53759 0.00030 0.00000 0.00878 0.00889 1.54648 A40 1.86580 -0.00010 0.00000 0.00187 0.00190 1.86770 A41 2.21505 -0.00063 0.00000 -0.00211 -0.00211 2.21294 A42 2.09014 0.00039 0.00000 0.00337 0.00335 2.09349 A43 1.90057 0.00081 0.00000 -0.00023 -0.00029 1.90028 A44 2.35283 -0.00020 0.00000 -0.00138 -0.00137 2.35146 A45 2.02887 -0.00058 0.00000 0.00195 0.00197 2.03084 A46 1.89804 0.00135 0.00000 0.00128 0.00125 1.89928 A47 2.35389 -0.00028 0.00000 -0.00187 -0.00194 2.35195 A48 2.03081 -0.00105 0.00000 0.00114 0.00107 2.03189 A49 1.88827 -0.00103 0.00000 -0.00042 -0.00042 1.88786 A50 1.79851 -0.00028 0.00000 -0.06356 -0.06310 1.73541 A51 1.70429 -0.00028 0.00000 0.03460 0.03456 1.73885 A52 1.83793 -0.00007 0.00000 -0.01833 -0.01908 1.81885 A53 1.78463 0.00021 0.00000 0.01860 0.01838 1.80300 D1 -0.06002 0.00063 0.00000 0.06692 0.06685 0.00682 D2 2.02859 0.00039 0.00000 0.07133 0.07130 2.09989 D3 -2.21915 0.00004 0.00000 0.06493 0.06490 -2.15425 D4 -2.16907 0.00099 0.00000 0.08405 0.08400 -2.08507 D5 -0.08046 0.00075 0.00000 0.08846 0.08846 0.00800 D6 1.95498 0.00040 0.00000 0.08206 0.08205 2.03704 D7 2.09721 0.00010 0.00000 0.07928 0.07935 2.17657 D8 -2.09736 -0.00014 0.00000 0.08370 0.08381 -2.01355 D9 -0.06192 -0.00049 0.00000 0.07729 0.07741 0.01549 D10 -0.51738 0.00047 0.00000 -0.05685 -0.05676 -0.57414 D11 1.24298 -0.00081 0.00000 -0.05223 -0.05257 1.19041 D12 2.99925 -0.00003 0.00000 -0.04494 -0.04507 2.95418 D13 1.60135 0.00044 0.00000 -0.07033 -0.07029 1.53107 D14 -2.92146 -0.00083 0.00000 -0.06570 -0.06610 -2.98756 D15 -1.16519 -0.00005 0.00000 -0.05842 -0.05860 -1.22380 D16 -2.67427 0.00059 0.00000 -0.06467 -0.06451 -2.73878 D17 -0.91390 -0.00068 0.00000 -0.06004 -0.06032 -0.97423 D18 0.84236 0.00010 0.00000 -0.05276 -0.05283 0.78954 D19 -1.59609 0.00076 0.00000 -0.00230 -0.00252 -1.59861 D20 0.59526 -0.00004 0.00000 0.00770 0.00681 0.60207 D21 2.63120 -0.00017 0.00000 0.00099 0.00063 2.63183 D22 0.60898 0.00123 0.00000 -0.04556 -0.04549 0.56349 D23 -1.14980 0.00018 0.00000 -0.04669 -0.04640 -1.19620 D24 -2.92253 0.00023 0.00000 -0.04114 -0.04097 -2.96350 D25 -1.49479 0.00068 0.00000 -0.04756 -0.04752 -1.54231 D26 3.02961 -0.00036 0.00000 -0.04870 -0.04843 2.98118 D27 1.25688 -0.00032 0.00000 -0.04315 -0.04300 1.21388 D28 2.76666 0.00111 0.00000 -0.04585 -0.04585 2.72080 D29 1.00787 0.00006 0.00000 -0.04699 -0.04676 0.96111 D30 -0.76485 0.00011 0.00000 -0.04144 -0.04134 -0.80619 D31 1.61318 0.00037 0.00000 0.01161 0.01169 1.62487 D32 -0.58287 -0.00038 0.00000 0.01302 0.01358 -0.56929 D33 -2.61124 0.00049 0.00000 0.00866 0.00896 -2.60228 D34 -0.60501 -0.00011 0.00000 0.00374 0.00391 -0.60110 D35 2.66714 0.00042 0.00000 0.02109 0.02125 2.68840 D36 1.15487 -0.00002 0.00000 -0.00981 -0.01008 1.14479 D37 -1.85616 0.00051 0.00000 0.00754 0.00726 -1.84890 D38 2.94524 0.00040 0.00000 -0.00326 -0.00318 2.94206 D39 -0.06579 0.00094 0.00000 0.01409 0.01416 -0.05164 D40 1.04031 -0.00002 0.00000 0.04769 0.04752 1.08783 D41 2.99109 -0.00001 0.00000 0.04266 0.04259 3.03367 D42 -1.19847 0.00043 0.00000 0.04664 0.04651 -1.15195 D43 -1.06103 -0.00143 0.00000 0.04205 0.04207 -1.01895 D44 0.88975 -0.00142 0.00000 0.03702 0.03714 0.92689 D45 2.98338 -0.00098 0.00000 0.04100 0.04106 3.02445 D46 3.08920 0.00020 0.00000 0.04706 0.04700 3.13620 D47 -1.24321 0.00020 0.00000 0.04203 0.04206 -1.20114 D48 0.85043 0.00065 0.00000 0.04601 0.04599 0.89641 D49 0.00385 -0.00037 0.00000 0.00821 0.00815 0.01200 D50 -3.00779 0.00064 0.00000 0.01957 0.01954 -2.98825 D51 3.01555 -0.00103 0.00000 -0.00909 -0.00913 3.00641 D52 0.00391 -0.00001 0.00000 0.00227 0.00226 0.00616 D53 0.57227 0.00059 0.00000 0.01603 0.01582 0.58809 D54 -1.13916 0.00039 0.00000 -0.01503 -0.01471 -1.15387 D55 -2.95247 0.00061 0.00000 0.00123 0.00122 -2.95125 D56 -2.69895 -0.00056 0.00000 0.00446 0.00420 -2.69475 D57 1.87281 -0.00076 0.00000 -0.02660 -0.02634 1.84647 D58 0.05950 -0.00054 0.00000 -0.01034 -0.01040 0.04910 D59 -1.17602 0.00036 0.00000 0.05152 0.05188 -1.12414 D60 -3.11135 0.00100 0.00000 0.04711 0.04734 -3.06401 D61 1.05298 0.00071 0.00000 0.05863 0.05900 1.11198 D62 0.94313 -0.00130 0.00000 0.04594 0.04599 0.98912 D63 -0.99220 -0.00067 0.00000 0.04153 0.04144 -0.95076 D64 -3.11106 -0.00096 0.00000 0.05305 0.05311 -3.05795 D65 3.05430 0.00038 0.00000 0.04951 0.04966 3.10397 D66 1.11898 0.00101 0.00000 0.04510 0.04512 1.16409 D67 -0.99988 0.00072 0.00000 0.05662 0.05678 -0.94310 D68 0.06962 -0.00135 0.00000 -0.04696 -0.04705 0.02257 D69 -1.80893 -0.00136 0.00000 -0.02842 -0.02875 -1.83768 D70 1.83381 -0.00080 0.00000 -0.03613 -0.03649 1.79732 D71 1.88758 -0.00047 0.00000 -0.02841 -0.02813 1.85945 D72 0.00902 -0.00048 0.00000 -0.00987 -0.00983 -0.00081 D73 -2.63142 0.00009 0.00000 -0.01758 -0.01757 -2.64899 D74 -1.74305 -0.00036 0.00000 -0.03259 -0.03216 -1.77521 D75 2.66158 -0.00037 0.00000 -0.01405 -0.01386 2.64772 D76 0.02113 0.00019 0.00000 -0.02176 -0.02160 -0.00046 D77 1.92693 0.00060 0.00000 0.01234 0.01206 1.93899 D78 -1.18020 -0.00042 0.00000 -0.00932 -0.00949 -1.18969 D79 -0.01260 0.00032 0.00000 0.00416 0.00418 -0.00842 D80 -3.11974 -0.00071 0.00000 -0.01750 -0.01736 -3.13710 D81 -2.69136 0.00007 0.00000 0.00060 0.00042 -2.69094 D82 0.48469 -0.00095 0.00000 -0.02105 -0.02112 0.46356 D83 -0.65194 0.00041 0.00000 -0.01298 -0.01167 -0.66361 D84 1.30667 -0.00007 0.00000 -0.01946 -0.01897 1.28770 D85 -2.38566 -0.00027 0.00000 -0.02099 -0.02035 -2.40601 D86 -1.96031 -0.00003 0.00000 0.01871 0.01896 -1.94134 D87 1.23092 -0.00077 0.00000 0.00938 0.00963 1.24055 D88 -0.00261 0.00047 0.00000 0.01247 0.01239 0.00978 D89 -3.09457 -0.00026 0.00000 0.00315 0.00305 -3.09152 D90 2.68063 -0.00038 0.00000 0.01769 0.01766 2.69829 D91 -0.41133 -0.00112 0.00000 0.00836 0.00832 -0.40301 D92 0.69747 0.00013 0.00000 -0.00333 -0.00390 0.69357 D93 -1.23057 -0.00065 0.00000 -0.00990 -0.00991 -1.24048 D94 2.46903 0.00015 0.00000 -0.01783 -0.01790 2.45113 D95 -0.00532 -0.00027 0.00000 -0.00988 -0.00976 -0.01508 D96 3.09702 0.00032 0.00000 -0.00260 -0.00246 3.09456 D97 0.01093 -0.00002 0.00000 0.00373 0.00364 0.01457 D98 3.12527 0.00080 0.00000 0.02079 0.02065 -3.13726 D99 0.30722 0.00040 0.00000 0.01783 0.01778 0.32501 D100 -0.38817 0.00027 0.00000 0.00255 0.00256 -0.38561 Item Value Threshold Converged? Maximum Force 0.012899 0.000450 NO RMS Force 0.001499 0.000300 NO Maximum Displacement 0.168950 0.001800 NO RMS Displacement 0.033179 0.001200 NO Predicted change in Energy=-9.153721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.376509 -0.763996 -0.567280 2 6 0 2.382131 0.754611 -0.578083 3 6 0 1.304265 1.359068 0.257909 4 6 0 0.875556 0.699348 1.419763 5 6 0 0.863544 -0.695615 1.413446 6 6 0 1.287380 -1.351316 0.270676 7 6 0 -0.312204 -0.695070 -1.023360 8 6 0 -0.320038 0.713895 -1.012322 9 6 0 -1.480449 1.136472 -0.181071 10 6 0 -1.466495 -1.146116 -0.198447 11 8 0 -2.138645 -0.012846 0.301090 12 8 0 -1.918839 -2.233101 0.126107 13 8 0 -1.974023 2.211459 0.122570 14 1 0 3.359071 -1.130302 -0.154047 15 1 0 2.316626 -1.154054 -1.618868 16 1 0 3.369852 1.119542 -0.178257 17 1 0 2.308740 1.127702 -1.634201 18 1 0 1.154595 2.447376 0.147346 19 1 0 0.429037 1.258647 2.257291 20 1 0 0.403657 -1.255187 2.240554 21 1 0 1.119048 -2.435769 0.173210 22 1 0 0.079937 -1.331118 -1.820108 23 1 0 0.062374 1.376887 -1.792865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518656 0.000000 3 C 2.517547 1.491993 0.000000 4 C 2.888353 2.502841 1.403185 0.000000 5 C 2.493395 2.894037 2.398170 1.395029 0.000000 6 C 1.494429 2.520675 2.710467 2.386468 1.384018 7 C 2.727991 3.091810 2.911031 3.053527 2.705625 8 C 3.107022 2.737140 2.160577 2.710110 3.044985 9 C 4.317066 3.901661 2.827875 2.881753 3.375400 10 C 3.879527 4.309153 3.763152 3.392572 2.868838 11 O 4.658853 4.668978 3.706432 3.293032 3.273629 12 O 4.592284 5.284000 4.827986 4.252229 3.429688 13 O 5.315671 4.646439 3.389994 3.476966 4.262537 14 H 1.127107 2.164974 3.254058 3.462997 2.978866 15 H 1.123195 2.174978 3.295899 3.839930 3.393603 16 H 2.164668 1.126334 2.124680 2.991947 3.479928 17 H 2.172886 1.122484 2.154665 3.400618 3.834218 18 H 3.509512 2.213265 1.104102 2.180025 3.400899 19 H 3.982704 3.479651 2.184866 1.101656 2.172558 20 H 3.466604 3.987275 3.402397 2.171772 1.099420 21 H 2.219090 3.512598 3.800298 3.382624 2.152117 22 H 2.676835 3.345593 3.613064 3.905454 3.387296 23 H 3.382404 2.691504 2.397557 3.382499 3.900969 6 7 8 9 10 6 C 0.000000 7 C 2.159597 0.000000 8 C 2.914613 1.409029 0.000000 9 C 3.748872 2.329977 1.488659 0.000000 10 C 2.801073 1.488727 2.331608 2.282697 0.000000 11 O 3.678326 2.357007 2.358079 1.409480 1.409122 12 O 3.328406 2.503615 3.540759 3.411828 1.221265 13 O 4.832396 3.538743 2.503267 1.221233 3.410857 14 H 2.126297 3.797814 4.203990 5.344150 4.825796 15 H 2.160702 2.734236 3.287724 4.661711 4.040998 16 H 3.262418 4.191009 3.804668 4.850331 5.340774 17 H 3.288961 3.250380 2.732845 4.058277 4.635087 18 H 3.803013 3.660194 2.554277 2.961382 4.461263 19 H 3.390472 3.889616 3.398270 3.099462 3.925120 20 H 2.161163 3.388114 3.870687 3.890264 3.075401 21 H 1.101759 2.551528 3.660169 4.432133 2.913137 22 H 2.414478 1.092310 2.234855 3.348171 2.248435 23 H 3.633446 2.241752 1.093181 2.244099 3.353378 11 12 13 14 15 11 O 0.000000 12 O 2.237960 0.000000 13 O 2.237522 4.444904 0.000000 14 H 5.628565 5.399166 6.299665 0.000000 15 H 4.983778 4.706214 5.724418 1.798042 0.000000 16 H 5.644079 6.269220 5.462581 2.250000 2.890309 17 H 4.982513 5.680326 4.754244 2.897004 2.281821 18 H 4.113607 5.599403 3.137599 4.213114 4.176138 19 H 3.469353 4.716648 3.352549 4.484052 4.940519 20 H 3.430486 3.289557 4.707107 3.805809 4.308691 21 H 4.061955 3.045004 5.582686 2.613244 2.507694 22 H 3.340574 2.931968 4.532395 3.683586 2.252693 23 H 3.340732 4.543091 2.917587 4.454203 3.393758 16 17 18 19 20 16 H 0.000000 17 H 1.801610 0.000000 18 H 2.603176 2.499500 0.000000 19 H 3.820948 4.323672 2.528118 0.000000 20 H 4.504254 4.931656 4.319074 2.514017 0.000000 21 H 4.222545 4.168984 4.883343 4.297466 2.485854 22 H 4.418705 3.323841 4.393493 4.842926 4.074253 23 H 3.689525 2.265706 2.470488 4.068438 4.828328 21 22 23 21 H 0.000000 22 H 2.504660 0.000000 23 H 4.417958 2.708199 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401750 0.753217 -0.504345 2 6 0 -2.402764 -0.765420 -0.511913 3 6 0 -1.297845 -1.364671 0.291887 4 6 0 -0.835906 -0.701138 1.438736 5 6 0 -0.828627 0.693840 1.429246 6 6 0 -1.289387 1.345774 0.298676 7 6 0 0.271946 0.691898 -1.042422 8 6 0 0.284693 -0.717008 -1.028794 9 6 0 1.471381 -1.134129 -0.232625 10 6 0 1.449483 1.148361 -0.254160 11 8 0 2.140295 0.018297 0.226835 12 8 0 1.908018 2.237466 0.054200 13 8 0 1.977514 -2.206894 0.057918 14 1 0 -3.372383 1.117261 -0.061949 15 1 0 -2.375366 1.141244 -1.558056 16 1 0 -3.376588 -1.132652 -0.081289 17 1 0 -2.360536 -1.140503 -1.569032 18 1 0 -1.148095 -2.452728 0.178982 19 1 0 -0.362134 -1.257241 2.263318 20 1 0 -0.345449 1.256620 2.240752 21 1 0 -1.127645 2.430549 0.193918 22 1 0 -0.146475 1.325010 -1.828064 23 1 0 -0.119284 -1.382861 -1.795922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2563218 0.8625606 0.6535501 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 468.8828429820 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.008933 -0.000426 -0.003269 Ang= 1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.510515638118E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-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 -0.000505307 -0.004221334 0.000743225 2 6 -0.001543829 0.002376760 0.000605928 3 6 -0.003449350 -0.003721232 0.005746674 4 6 0.003377878 0.006712951 -0.006060235 5 6 -0.000768746 0.005505229 0.009213174 6 6 0.004402728 -0.004758191 -0.012373047 7 6 0.000448008 -0.000589064 -0.000117728 8 6 0.002241315 0.001593465 0.001678293 9 6 -0.002398085 -0.000302121 -0.001628025 10 6 0.000650806 0.000369798 0.001544374 11 8 -0.001321028 0.000156776 0.000757556 12 8 -0.000222737 0.001691562 -0.000890760 13 8 0.001124971 -0.001669954 0.000770226 14 1 -0.000757568 -0.000333131 0.000309899 15 1 -0.000913731 -0.000211244 0.000717704 16 1 -0.000378330 0.000545778 0.000114853 17 1 -0.000289815 0.000548802 0.000141839 18 1 0.000288344 -0.001591289 0.001185210 19 1 -0.000337480 -0.000174298 -0.001720738 20 1 -0.001502956 0.000046447 0.000932379 21 1 0.000869007 -0.000895750 -0.001004648 22 1 0.000649398 -0.000053079 -0.000166407 23 1 0.000336508 -0.001026881 -0.000499748 ------------------------------------------------------------------- Cartesian Forces: Max 0.012373047 RMS 0.002799318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010836607 RMS 0.001291483 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 4 5 6 7 8 9 10 11 12 13 15 19 20 21 22 23 24 25 27 28 29 32 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 --- -0.06427 0.00058 0.00301 0.00594 0.00874 Eigenvalues --- 0.01116 0.01621 0.01707 0.01949 0.02037 Eigenvalues --- 0.02256 0.02856 0.03010 0.03262 0.03462 Eigenvalues --- 0.03674 0.03892 0.04365 0.04470 0.04520 Eigenvalues --- 0.04818 0.05534 0.06083 0.06739 0.06940 Eigenvalues --- 0.07185 0.07356 0.08056 0.08767 0.09133 Eigenvalues --- 0.09269 0.10808 0.11312 0.14089 0.15818 Eigenvalues --- 0.15878 0.17818 0.21503 0.21633 0.24054 Eigenvalues --- 0.24527 0.24990 0.29923 0.30440 0.31013 Eigenvalues --- 0.31063 0.32637 0.32745 0.32858 0.32971 Eigenvalues --- 0.33377 0.33422 0.34731 0.34784 0.35867 Eigenvalues --- 0.39115 0.43422 0.44738 0.47845 0.58429 Eigenvalues --- 0.64492 0.99595 1.064401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D73 R17 D75 1 0.54355 0.53836 -0.13725 -0.13481 0.13143 R13 R8 R11 D34 D53 1 -0.12907 -0.12053 0.11818 0.11724 -0.11681 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.09172 0.00541 -0.00104 -0.06427 2 R2 -0.04366 -0.02684 0.00010 0.00058 3 R3 0.06828 0.00555 0.00017 0.00301 4 R4 0.06535 0.00544 -0.00080 0.00594 5 R5 -0.04910 -0.03025 -0.00023 0.00874 6 R6 0.06655 0.00502 -0.00006 0.01116 7 R7 0.06368 0.00477 -0.00100 0.01621 8 R8 0.03896 -0.12053 0.00003 0.01707 9 R9 -0.33072 0.53836 0.00013 0.01949 10 R10 0.04123 -0.00279 0.00070 0.02037 11 R11 -0.02784 0.11818 -0.00022 0.02256 12 R12 0.03475 0.00347 0.00010 0.02856 13 R13 -0.00339 -0.12907 -0.00005 0.03010 14 R14 0.02970 0.00313 0.00000 0.03262 15 R15 -0.33350 0.54355 0.00027 0.03462 16 R16 0.03594 -0.00335 0.00015 0.03674 17 R17 0.05080 -0.13481 -0.00079 0.03892 18 R18 0.02379 0.00361 0.00043 0.04365 19 R19 0.02876 -0.00594 0.00008 0.04470 20 R20 0.02394 0.00445 -0.00033 0.04520 21 R21 0.03071 -0.00438 0.00011 0.04818 22 R22 0.02357 -0.00634 -0.00016 0.05534 23 R23 0.04618 -0.00556 -0.00002 0.06083 24 R24 0.02242 -0.00618 -0.00065 0.06739 25 R25 0.04625 -0.00576 0.00060 0.06940 26 R26 -0.20775 0.03599 0.00049 0.07185 27 R27 -0.17507 0.03770 0.00015 0.07356 28 A1 0.01354 0.01895 -0.00004 0.08056 29 A2 -0.00735 -0.00919 0.00019 0.08767 30 A3 -0.02684 0.00176 0.00036 0.09133 31 A4 0.01465 -0.02537 -0.00054 0.09269 32 A5 -0.00310 0.00773 -0.00052 0.10808 33 A6 0.00989 0.00426 0.00018 0.11312 34 A7 0.01257 0.01881 -0.00063 0.14089 35 A8 -0.00709 -0.01008 -0.00038 0.15818 36 A9 -0.02950 0.00094 0.00034 0.15878 37 A10 0.01588 -0.02589 0.00074 0.17818 38 A11 -0.00904 0.01090 -0.00096 0.21503 39 A12 0.01877 0.00359 -0.00058 0.21633 40 A13 -0.00826 0.02448 0.00012 0.24054 41 A14 0.03367 -0.06320 0.00155 0.24527 42 A15 -0.01083 0.00022 -0.00012 0.24990 43 A16 -0.03903 -0.02902 0.00441 0.29923 44 A17 0.02409 0.02341 0.00081 0.30440 45 A18 -0.00643 -0.03217 0.00224 0.31013 46 A19 -0.01515 0.01720 0.00203 0.31063 47 A20 0.01482 0.01413 0.00040 0.32637 48 A21 0.01882 -0.03074 -0.00006 0.32745 49 A22 -0.00653 0.01721 0.00034 0.32858 50 A23 0.02028 -0.03013 -0.00075 0.32971 51 A24 0.00484 0.01366 -0.00007 0.33377 52 A25 -0.00007 0.02591 -0.00143 0.33422 53 A26 0.02306 -0.06391 -0.00003 0.34731 54 A27 -0.00054 -0.00148 0.00014 0.34784 55 A28 -0.02992 -0.03120 -0.00167 0.35867 56 A29 0.00648 0.02324 -0.00084 0.39115 57 A30 -0.00756 -0.02854 0.00378 0.43422 58 A31 0.01357 -0.01294 0.00078 0.44738 59 A32 0.03367 -0.02715 0.01513 0.47845 60 A33 0.01844 -0.08253 -0.00121 0.58429 61 A34 -0.01150 0.01704 0.00166 0.64492 62 A35 -0.02428 0.03248 0.00000 0.99595 63 A36 0.00456 0.01357 -0.00230 1.06440 64 A37 0.00863 -0.01552 0.000001000.00000 65 A38 0.06112 -0.02570 0.000001000.00000 66 A39 -0.00452 -0.08272 0.000001000.00000 67 A40 -0.01428 0.01708 0.000001000.00000 68 A41 -0.01069 0.03434 0.000001000.00000 69 A42 -0.00420 0.01199 0.000001000.00000 70 A43 0.02855 -0.00716 0.000001000.00000 71 A44 0.08732 0.01023 0.000001000.00000 72 A45 -0.11766 -0.00301 0.000001000.00000 73 A46 0.02714 -0.00676 0.000001000.00000 74 A47 0.08858 0.01043 0.000001000.00000 75 A48 -0.11574 -0.00361 0.000001000.00000 76 A49 -0.02674 -0.01955 0.000001000.00000 77 A50 -0.03908 0.06331 0.000001000.00000 78 A51 -0.03696 0.06097 0.000001000.00000 79 A52 0.00744 0.05961 0.000001000.00000 80 A53 -0.01133 0.05727 0.000001000.00000 81 D1 0.00691 -0.00029 0.000001000.00000 82 D2 0.03021 -0.02800 0.000001000.00000 83 D3 0.03218 -0.02892 0.000001000.00000 84 D4 -0.01526 0.02606 0.000001000.00000 85 D5 0.00804 -0.00165 0.000001000.00000 86 D6 0.01001 -0.00256 0.000001000.00000 87 D7 -0.00801 0.02520 0.000001000.00000 88 D8 0.01528 -0.00251 0.000001000.00000 89 D9 0.01726 -0.00342 0.000001000.00000 90 D10 -0.01178 0.11154 0.000001000.00000 91 D11 -0.03291 0.04149 0.000001000.00000 92 D12 -0.02941 -0.02488 0.000001000.00000 93 D13 -0.00238 0.09424 0.000001000.00000 94 D14 -0.02351 0.02419 0.000001000.00000 95 D15 -0.02001 -0.04219 0.000001000.00000 96 D16 0.01601 0.08910 0.000001000.00000 97 D17 -0.00512 0.01905 0.000001000.00000 98 D18 -0.00162 -0.04733 0.000001000.00000 99 D19 -0.03068 0.03193 0.000001000.00000 100 D20 -0.03497 0.06318 0.000001000.00000 101 D21 -0.01371 0.03951 0.000001000.00000 102 D22 0.00117 -0.11099 0.000001000.00000 103 D23 0.02836 -0.04437 0.000001000.00000 104 D24 0.02022 0.02482 0.000001000.00000 105 D25 -0.00881 -0.09215 0.000001000.00000 106 D26 0.01837 -0.02553 0.000001000.00000 107 D27 0.01023 0.04366 0.000001000.00000 108 D28 -0.03529 -0.08766 0.000001000.00000 109 D29 -0.00811 -0.02104 0.000001000.00000 110 D30 -0.01624 0.04815 0.000001000.00000 111 D31 0.06090 -0.02554 0.000001000.00000 112 D32 0.07223 -0.05800 0.000001000.00000 113 D33 0.04761 -0.03497 0.000001000.00000 114 D34 -0.00696 0.11724 0.000001000.00000 115 D35 -0.14969 0.11539 0.000001000.00000 116 D36 0.00731 0.03125 0.000001000.00000 117 D37 -0.13542 0.02940 0.000001000.00000 118 D38 -0.01865 -0.01915 0.000001000.00000 119 D39 -0.16138 -0.02099 0.000001000.00000 120 D40 -0.04914 0.00869 0.000001000.00000 121 D41 -0.03725 0.01209 0.000001000.00000 122 D42 -0.03786 0.00676 0.000001000.00000 123 D43 -0.04022 0.00096 0.000001000.00000 124 D44 -0.02832 0.00437 0.000001000.00000 125 D45 -0.02893 -0.00097 0.000001000.00000 126 D46 -0.05462 -0.00934 0.000001000.00000 127 D47 -0.04273 -0.00593 0.000001000.00000 128 D48 -0.04333 -0.01127 0.000001000.00000 129 D49 0.01398 -0.00015 0.000001000.00000 130 D50 -0.13489 -0.00734 0.000001000.00000 131 D51 0.15568 0.00563 0.000001000.00000 132 D52 0.00681 -0.00156 0.000001000.00000 133 D53 -0.00892 -0.11681 0.000001000.00000 134 D54 -0.01785 -0.02853 0.000001000.00000 135 D55 0.00762 0.01809 0.000001000.00000 136 D56 0.14115 -0.11331 0.000001000.00000 137 D57 0.13221 -0.02503 0.000001000.00000 138 D58 0.15769 0.02159 0.000001000.00000 139 D59 0.00747 -0.00850 0.000001000.00000 140 D60 0.00264 -0.01247 0.000001000.00000 141 D61 -0.00801 -0.00967 0.000001000.00000 142 D62 0.00673 -0.00002 0.000001000.00000 143 D63 0.00189 -0.00399 0.000001000.00000 144 D64 -0.00875 -0.00119 0.000001000.00000 145 D65 0.00476 0.01029 0.000001000.00000 146 D66 -0.00008 0.00632 0.000001000.00000 147 D67 -0.01072 0.00912 0.000001000.00000 148 D68 0.02689 -0.00143 0.000001000.00000 149 D69 -0.03954 0.02678 0.000001000.00000 150 D70 0.02293 -0.10850 0.000001000.00000 151 D71 0.06552 -0.03018 0.000001000.00000 152 D72 -0.00091 -0.00198 0.000001000.00000 153 D73 0.06156 -0.13725 0.000001000.00000 154 D74 0.00314 0.10323 0.000001000.00000 155 D75 -0.06329 0.13143 0.000001000.00000 156 D76 -0.00082 -0.00384 0.000001000.00000 157 D77 0.13823 0.00509 0.000001000.00000 158 D78 0.14114 -0.00169 0.000001000.00000 159 D79 0.11362 0.02489 0.000001000.00000 160 D80 0.11654 0.01811 0.000001000.00000 161 D81 0.18110 -0.10563 0.000001000.00000 162 D82 0.18401 -0.11241 0.000001000.00000 163 D83 -0.02247 0.01725 0.000001000.00000 164 D84 0.00231 -0.05467 0.000001000.00000 165 D85 -0.07304 0.09661 0.000001000.00000 166 D86 -0.14148 0.00034 0.000001000.00000 167 D87 -0.07911 -0.00146 0.000001000.00000 168 D88 -0.11207 -0.02155 0.000001000.00000 169 D89 -0.04971 -0.02335 0.000001000.00000 170 D90 -0.17134 0.11006 0.000001000.00000 171 D91 -0.10898 0.10826 0.000001000.00000 172 D92 0.05743 -0.01454 0.000001000.00000 173 D93 0.05276 0.06180 0.000001000.00000 174 D94 0.12518 -0.09139 0.000001000.00000 175 D95 0.18389 0.03753 0.000001000.00000 176 D96 0.13909 0.03932 0.000001000.00000 177 D97 -0.18436 -0.03871 0.000001000.00000 178 D98 -0.18518 -0.03321 0.000001000.00000 179 D99 -0.01235 0.04811 0.000001000.00000 180 D100 -0.05569 -0.05806 0.000001000.00000 RFO step: Lambda0=1.682364493D-05 Lambda=-9.08576218D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01244899 RMS(Int)= 0.00014488 Iteration 2 RMS(Cart)= 0.00013340 RMS(Int)= 0.00006333 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86984 0.00351 0.00000 0.00934 0.00928 2.87912 R2 2.82406 -0.00381 0.00000 -0.00896 -0.00898 2.81508 R3 2.12992 -0.00044 0.00000 -0.00168 -0.00168 2.12825 R4 2.12253 -0.00058 0.00000 -0.00169 -0.00171 2.12083 R5 2.81946 -0.00008 0.00000 -0.00344 -0.00337 2.81609 R6 2.12846 -0.00011 0.00000 -0.00040 -0.00040 2.12807 R7 2.12119 -0.00010 0.00000 -0.00016 -0.00012 2.12107 R8 2.65163 -0.00875 0.00000 -0.02023 -0.02022 2.63141 R9 4.08290 -0.00011 0.00000 0.00472 0.00456 4.08745 R10 2.08645 -0.00173 0.00000 -0.00359 -0.00359 2.08286 R11 2.63622 0.00086 0.00000 0.00408 0.00414 2.64036 R12 2.08183 -0.00126 0.00000 -0.00228 -0.00228 2.07955 R13 2.61542 0.01084 0.00000 0.01837 0.01841 2.63383 R14 2.07760 0.00131 0.00000 0.00240 0.00240 2.08000 R15 4.08105 -0.00081 0.00000 0.00632 0.00637 4.08741 R16 2.08202 0.00084 0.00000 0.00112 0.00112 2.08314 R17 2.66268 0.00005 0.00000 -0.00129 -0.00125 2.66143 R18 2.81329 0.00064 0.00000 0.00135 0.00135 2.81464 R19 2.06417 0.00037 0.00000 0.00106 0.00105 2.06522 R20 2.81316 0.00078 0.00000 0.00128 0.00130 2.81445 R21 2.06581 -0.00038 0.00000 -0.00040 -0.00034 2.06547 R22 2.66353 -0.00062 0.00000 -0.00113 -0.00115 2.66238 R23 2.30780 -0.00173 0.00000 -0.00160 -0.00160 2.30620 R24 2.66285 -0.00021 0.00000 -0.00054 -0.00057 2.66229 R25 2.30786 -0.00166 0.00000 -0.00158 -0.00158 2.30628 R26 4.25697 -0.00035 0.00000 -0.02244 -0.02251 4.23447 R27 4.28156 -0.00108 0.00000 -0.05528 -0.05520 4.22636 A1 1.98196 -0.00076 0.00000 -0.00034 -0.00036 1.98160 A2 1.90114 0.00049 0.00000 0.00268 0.00273 1.90387 A3 1.91857 0.00051 0.00000 0.00229 0.00225 1.92082 A4 1.87761 -0.00006 0.00000 -0.00302 -0.00302 1.87460 A5 1.92798 -0.00019 0.00000 -0.00588 -0.00586 1.92212 A6 1.85133 0.00007 0.00000 0.00466 0.00462 1.85595 A7 1.98063 0.00072 0.00000 0.00170 0.00173 1.98236 A8 1.90150 0.00053 0.00000 0.00216 0.00217 1.90368 A9 1.91646 -0.00067 0.00000 0.00318 0.00305 1.91951 A10 1.87902 -0.00085 0.00000 -0.00460 -0.00463 1.87439 A11 1.92335 0.00031 0.00000 -0.00141 -0.00138 1.92198 A12 1.85838 -0.00008 0.00000 -0.00134 -0.00127 1.85711 A13 2.08771 0.00108 0.00000 0.00468 0.00464 2.09235 A14 1.66365 -0.00061 0.00000 -0.00744 -0.00750 1.65615 A15 2.02769 0.00023 0.00000 0.00141 0.00146 2.02914 A16 1.68778 0.00083 0.00000 0.00156 0.00162 1.68939 A17 2.10010 -0.00149 0.00000 -0.00554 -0.00554 2.09456 A18 1.70475 0.00024 0.00000 0.00448 0.00447 1.70922 A19 2.05897 0.00177 0.00000 0.00413 0.00409 2.06307 A20 2.11137 -0.00156 0.00000 -0.00390 -0.00394 2.10744 A21 2.10321 -0.00025 0.00000 -0.00251 -0.00256 2.10065 A22 2.06559 -0.00175 0.00000 -0.00204 -0.00208 2.06350 A23 2.10498 0.00007 0.00000 -0.00473 -0.00483 2.10015 A24 2.10382 0.00157 0.00000 0.00365 0.00353 2.10735 A25 2.09436 -0.00138 0.00000 -0.00206 -0.00205 2.09232 A26 1.65529 0.00107 0.00000 0.00120 0.00111 1.65641 A27 2.03597 -0.00021 0.00000 -0.00603 -0.00606 2.02991 A28 1.69508 -0.00129 0.00000 -0.00702 -0.00697 1.68811 A29 2.08585 0.00161 0.00000 0.00837 0.00838 2.09423 A30 1.70412 0.00016 0.00000 0.00509 0.00513 1.70925 A31 1.87893 0.00011 0.00000 -0.00067 -0.00079 1.87815 A32 1.72157 0.00098 0.00000 0.01998 0.02004 1.74162 A33 1.56501 -0.00081 0.00000 -0.01417 -0.01416 1.55085 A34 1.86953 -0.00095 0.00000 -0.00232 -0.00233 1.86720 A35 2.20183 0.00053 0.00000 -0.00097 -0.00100 2.20083 A36 2.10146 0.00040 0.00000 0.00235 0.00238 2.10384 A37 1.87447 0.00045 0.00000 0.00254 0.00247 1.87693 A38 1.74464 -0.00015 0.00000 0.00176 0.00184 1.74648 A39 1.54648 0.00027 0.00000 -0.00029 -0.00037 1.54611 A40 1.86770 -0.00013 0.00000 -0.00047 -0.00048 1.86722 A41 2.21294 -0.00049 0.00000 -0.00950 -0.00939 2.20355 A42 2.09349 0.00034 0.00000 0.00850 0.00844 2.10193 A43 1.90028 0.00087 0.00000 0.00308 0.00307 1.90335 A44 2.35146 0.00005 0.00000 0.00091 0.00081 2.35227 A45 2.03084 -0.00091 0.00000 -0.00329 -0.00338 2.02745 A46 1.89928 0.00133 0.00000 0.00405 0.00404 1.90332 A47 2.35195 -0.00012 0.00000 0.00044 0.00037 2.35232 A48 2.03189 -0.00121 0.00000 -0.00429 -0.00436 2.02753 A49 1.88786 -0.00113 0.00000 -0.00426 -0.00424 1.88362 A50 1.73541 -0.00014 0.00000 0.00634 0.00630 1.74171 A51 1.73885 -0.00013 0.00000 0.00392 0.00370 1.74256 A52 1.81885 -0.00001 0.00000 0.00334 0.00327 1.82212 A53 1.80300 0.00001 0.00000 0.02108 0.02099 1.82400 D1 0.00682 0.00042 0.00000 -0.00567 -0.00565 0.00117 D2 2.09989 0.00018 0.00000 -0.00889 -0.00888 2.09102 D3 -2.15425 0.00001 0.00000 -0.00748 -0.00744 -2.16169 D4 -2.08507 0.00065 0.00000 -0.00350 -0.00350 -2.08857 D5 0.00800 0.00041 0.00000 -0.00672 -0.00672 0.00127 D6 2.03704 0.00024 0.00000 -0.00531 -0.00529 2.03175 D7 2.17657 0.00000 0.00000 -0.01188 -0.01189 2.16468 D8 -2.01355 -0.00023 0.00000 -0.01510 -0.01511 -2.02866 D9 0.01549 -0.00041 0.00000 -0.01370 -0.01368 0.00181 D10 -0.57414 0.00061 0.00000 0.01056 0.01049 -0.56366 D11 1.19041 -0.00052 0.00000 0.00265 0.00259 1.19301 D12 2.95418 0.00018 0.00000 0.00794 0.00787 2.96205 D13 1.53107 0.00071 0.00000 0.01162 0.01160 1.54266 D14 -2.98756 -0.00043 0.00000 0.00371 0.00370 -2.98386 D15 -1.22380 0.00028 0.00000 0.00900 0.00898 -1.21482 D16 -2.73878 0.00065 0.00000 0.01237 0.01233 -2.72646 D17 -0.97423 -0.00048 0.00000 0.00445 0.00443 -0.96980 D18 0.78954 0.00022 0.00000 0.00975 0.00971 0.79925 D19 -1.59861 0.00076 0.00000 -0.00490 -0.00481 -1.60342 D20 0.60207 0.00001 0.00000 -0.00791 -0.00786 0.59421 D21 2.63183 -0.00012 0.00000 -0.01185 -0.01182 2.62001 D22 0.56349 0.00112 0.00000 -0.00034 -0.00038 0.56311 D23 -1.19620 0.00030 0.00000 0.00133 0.00129 -1.19491 D24 -2.96350 0.00030 0.00000 -0.00014 -0.00013 -2.96363 D25 -1.54231 0.00059 0.00000 -0.00094 -0.00099 -1.54330 D26 2.98118 -0.00023 0.00000 0.00073 0.00069 2.98187 D27 1.21388 -0.00023 0.00000 -0.00074 -0.00074 1.21314 D28 2.72080 0.00101 0.00000 0.00399 0.00383 2.72463 D29 0.96111 0.00018 0.00000 0.00566 0.00551 0.96662 D30 -0.80619 0.00018 0.00000 0.00419 0.00408 -0.80211 D31 1.62487 0.00020 0.00000 -0.01646 -0.01653 1.60834 D32 -0.56929 -0.00046 0.00000 -0.01990 -0.01994 -0.58923 D33 -2.60228 0.00043 0.00000 -0.01299 -0.01307 -2.61535 D34 -0.60110 -0.00009 0.00000 0.01094 0.01095 -0.59014 D35 2.68840 0.00022 0.00000 0.02849 0.02850 2.71690 D36 1.14479 -0.00007 0.00000 0.00418 0.00415 1.14893 D37 -1.84890 0.00023 0.00000 0.02173 0.02170 -1.82721 D38 2.94206 0.00035 0.00000 0.00906 0.00903 2.95108 D39 -0.05164 0.00066 0.00000 0.02661 0.02658 -0.02506 D40 1.08783 -0.00017 0.00000 0.01765 0.01763 1.10546 D41 3.03367 -0.00023 0.00000 0.01865 0.01863 3.05230 D42 -1.15195 0.00015 0.00000 0.02738 0.02729 -1.12467 D43 -1.01895 -0.00131 0.00000 0.01402 0.01403 -1.00492 D44 0.92689 -0.00137 0.00000 0.01502 0.01503 0.94192 D45 3.02445 -0.00098 0.00000 0.02375 0.02369 3.04814 D46 3.13620 -0.00002 0.00000 0.01838 0.01838 -3.12860 D47 -1.20114 -0.00008 0.00000 0.01938 0.01938 -1.18176 D48 0.89641 0.00031 0.00000 0.02811 0.02804 0.92445 D49 0.01200 -0.00029 0.00000 -0.01004 -0.01001 0.00199 D50 -2.98825 0.00046 0.00000 0.01453 0.01446 -2.97379 D51 3.00641 -0.00072 0.00000 -0.02763 -0.02761 2.97880 D52 0.00616 0.00003 0.00000 -0.00306 -0.00314 0.00302 D53 0.58809 0.00050 0.00000 -0.00014 -0.00016 0.58792 D54 -1.15387 0.00034 0.00000 0.00318 0.00320 -1.15068 D55 -2.95125 0.00051 0.00000 -0.00070 -0.00073 -2.95198 D56 -2.69475 -0.00038 0.00000 -0.02540 -0.02545 -2.72020 D57 1.84647 -0.00054 0.00000 -0.02207 -0.02208 1.82439 D58 0.04910 -0.00036 0.00000 -0.02595 -0.02601 0.02309 D59 -1.12414 0.00012 0.00000 0.01700 0.01694 -1.10720 D60 -3.06401 0.00073 0.00000 0.01173 0.01161 -3.05240 D61 1.11198 0.00039 0.00000 0.01012 0.01011 1.12209 D62 0.98912 -0.00131 0.00000 0.01390 0.01386 1.00297 D63 -0.95076 -0.00069 0.00000 0.00863 0.00853 -0.94223 D64 -3.05795 -0.00104 0.00000 0.00703 0.00704 -3.05092 D65 3.10397 0.00010 0.00000 0.02208 0.02205 3.12602 D66 1.16409 0.00071 0.00000 0.01681 0.01672 1.18082 D67 -0.94310 0.00037 0.00000 0.01521 0.01523 -0.92787 D68 0.02257 -0.00108 0.00000 -0.02186 -0.02185 0.00072 D69 -1.83768 -0.00104 0.00000 -0.02470 -0.02475 -1.86242 D70 1.79732 -0.00058 0.00000 -0.02466 -0.02477 1.77255 D71 1.85945 -0.00032 0.00000 -0.00061 -0.00058 1.85887 D72 -0.00081 -0.00029 0.00000 -0.00345 -0.00347 -0.00427 D73 -2.64899 0.00017 0.00000 -0.00341 -0.00349 -2.65248 D74 -1.77521 -0.00035 0.00000 -0.00193 -0.00188 -1.77709 D75 2.64772 -0.00031 0.00000 -0.00477 -0.00478 2.64295 D76 -0.00046 0.00015 0.00000 -0.00472 -0.00480 -0.00526 D77 1.93899 0.00040 0.00000 0.01188 0.01185 1.95084 D78 -1.18969 -0.00018 0.00000 -0.00806 -0.00812 -1.19781 D79 -0.00842 0.00018 0.00000 0.00545 0.00549 -0.00293 D80 -3.13710 -0.00040 0.00000 -0.01449 -0.01448 3.13161 D81 -2.69094 0.00012 0.00000 0.00769 0.00775 -2.68319 D82 0.46356 -0.00046 0.00000 -0.01224 -0.01222 0.45134 D83 -0.66361 0.00059 0.00000 -0.00941 -0.00941 -0.67302 D84 1.28770 0.00024 0.00000 -0.02166 -0.02172 1.26599 D85 -2.40601 -0.00011 0.00000 -0.02446 -0.02453 -2.43054 D86 -1.94134 -0.00008 0.00000 -0.00295 -0.00290 -1.94424 D87 1.24055 -0.00063 0.00000 -0.02574 -0.02574 1.21481 D88 0.00978 0.00031 0.00000 0.00038 0.00038 0.01016 D89 -3.09152 -0.00024 0.00000 -0.02241 -0.02245 -3.11398 D90 2.69829 -0.00038 0.00000 -0.00551 -0.00541 2.69288 D91 -0.40301 -0.00093 0.00000 -0.02830 -0.02825 -0.43126 D92 0.69357 0.00007 0.00000 -0.01516 -0.01543 0.67815 D93 -1.24048 -0.00059 0.00000 -0.01571 -0.01587 -1.25635 D94 2.45113 0.00007 0.00000 -0.01257 -0.01279 2.43834 D95 -0.01508 -0.00018 0.00000 0.00310 0.00311 -0.01197 D96 3.09456 0.00027 0.00000 0.02124 0.02125 3.11581 D97 0.01457 0.00001 0.00000 -0.00524 -0.00527 0.00930 D98 -3.13726 0.00047 0.00000 0.01059 0.01055 -3.12671 D99 0.32501 0.00013 0.00000 0.01961 0.01969 0.34469 D100 -0.38561 0.00028 0.00000 0.03166 0.03176 -0.35384 Item Value Threshold Converged? Maximum Force 0.010837 0.000450 NO RMS Force 0.001291 0.000300 NO Maximum Displacement 0.054412 0.001800 NO RMS Displacement 0.012434 0.001200 NO Predicted change in Energy=-4.584809D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.379010 -0.762716 -0.575096 2 6 0 2.378873 0.760850 -0.574954 3 6 0 1.304025 1.356822 0.267806 4 6 0 0.879973 0.698535 1.419260 5 6 0 0.878275 -0.698682 1.418439 6 6 0 1.303307 -1.357788 0.266266 7 6 0 -0.314437 -0.702884 -1.011398 8 6 0 -0.314873 0.705482 -1.010255 9 6 0 -1.482159 1.139496 -0.193417 10 6 0 -1.478038 -1.138948 -0.190227 11 8 0 -2.153205 -0.000296 0.291848 12 8 0 -1.947633 -2.218925 0.130047 13 8 0 -1.962535 2.218397 0.114078 14 1 0 3.364224 -1.130879 -0.172380 15 1 0 2.304191 -1.147481 -1.626714 16 1 0 3.364513 1.128879 -0.173428 17 1 0 2.302034 1.144457 -1.626986 18 1 0 1.150488 2.443506 0.165870 19 1 0 0.411372 1.254797 2.245076 20 1 0 0.405590 -1.254418 2.242600 21 1 0 1.147750 -2.444294 0.163868 22 1 0 0.079154 -1.346008 -1.802497 23 1 0 0.081729 1.352612 -1.796755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523566 0.000000 3 C 2.521611 1.490210 0.000000 4 C 2.891336 2.495490 1.392483 0.000000 5 C 2.496095 2.890613 2.393808 1.397219 0.000000 6 C 1.489678 2.520540 2.714611 2.395219 1.393763 7 C 2.729211 3.096275 2.915162 3.049375 2.706785 8 C 3.098705 2.729253 2.162987 2.707443 3.048578 9 C 4.321193 3.898270 2.832450 2.893932 3.398327 10 C 3.894418 4.316597 3.765440 3.395145 2.886841 11 O 4.676949 4.676582 3.714134 3.310528 3.308598 12 O 4.619265 5.300447 4.835103 4.262512 3.457867 13 O 5.311404 4.631094 3.381768 3.477547 4.275618 14 H 1.126220 2.170627 3.259883 3.471538 2.982858 15 H 1.122292 2.180253 3.295614 3.835900 3.392287 16 H 2.170412 1.126124 2.119495 2.982413 3.472089 17 H 2.179382 1.122422 2.152060 3.391271 3.833910 18 H 3.512571 2.211127 1.102201 2.165430 3.393579 19 H 3.986895 3.473847 2.171828 1.100448 2.171960 20 H 3.474992 3.986698 3.394933 2.171855 1.100688 21 H 2.211283 3.512046 3.805747 3.394863 2.166501 22 H 2.671345 3.351779 3.618253 3.898871 3.381132 23 H 3.353291 2.668305 2.399258 3.377538 3.896122 6 7 8 9 10 6 C 0.000000 7 C 2.162965 0.000000 8 C 2.916350 1.408367 0.000000 9 C 3.769159 2.329599 1.489344 0.000000 10 C 2.827040 1.489443 2.329661 2.278450 0.000000 11 O 3.713612 2.360752 2.360733 1.408869 1.408821 12 O 3.365816 2.503718 3.538128 3.405920 1.220428 13 O 4.845409 3.537911 2.503563 1.220386 3.405746 14 H 2.119263 3.797324 4.196428 5.351866 4.842301 15 H 2.151598 2.726443 3.266954 4.649844 4.045840 16 H 3.259665 4.194308 3.797029 4.846725 5.347300 17 H 3.292885 3.261524 2.724199 4.046636 4.644046 18 H 3.805690 3.664933 2.559547 2.959790 4.457570 19 H 3.396592 3.868325 3.380290 3.089499 3.902638 20 H 2.173126 3.378036 3.865402 3.902384 3.078966 21 H 1.102351 2.559638 3.665913 4.459555 2.953655 22 H 2.403845 1.092868 2.234170 3.347322 2.251030 23 H 3.618643 2.235799 1.093002 2.249856 3.349877 11 12 13 14 15 11 O 0.000000 12 O 2.234000 0.000000 13 O 2.233955 4.437376 0.000000 14 H 5.651173 5.430573 6.298735 0.000000 15 H 4.986512 4.723580 5.706526 1.799731 0.000000 16 H 5.651260 6.286397 5.444920 2.259758 2.901402 17 H 4.984129 5.697295 4.729821 2.901944 2.291939 18 H 4.111256 5.598027 3.121581 4.217970 4.176072 19 H 3.459395 4.701595 3.332433 4.500542 4.934011 20 H 3.453359 3.306178 4.711588 3.821113 4.311347 21 H 4.109236 3.103761 5.605091 2.598245 2.495047 22 H 3.343748 2.933355 4.532851 3.673588 2.240782 23 H 3.344780 4.537262 2.929144 4.425053 3.349435 16 17 18 19 20 16 H 0.000000 17 H 1.800537 0.000000 18 H 2.597167 2.495580 0.000000 19 H 3.819171 4.310412 2.506476 0.000000 20 H 4.502502 4.932018 4.306080 2.509222 0.000000 21 H 4.218457 4.173568 4.887802 4.307779 2.507536 22 H 4.424084 3.342816 4.402573 4.822593 4.059281 23 H 3.669049 2.236494 2.486804 4.056431 4.818493 21 22 23 21 H 0.000000 22 H 2.492934 0.000000 23 H 4.404196 2.698628 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404475 0.753786 -0.517118 2 6 0 -2.399732 -0.769765 -0.512183 3 6 0 -1.299281 -1.359859 0.301157 4 6 0 -0.844258 -0.696613 1.437848 5 6 0 -0.846804 0.700593 1.432580 6 6 0 -1.306806 1.354723 0.291052 7 6 0 0.275468 0.700432 -1.030586 8 6 0 0.280192 -0.707916 -1.025023 9 6 0 1.471806 -1.135867 -0.240766 10 6 0 1.460897 1.142554 -0.244629 11 8 0 2.153095 0.007449 0.221391 12 8 0 1.936251 2.224932 0.058592 13 8 0 1.964090 -2.212356 0.056168 14 1 0 -3.378799 1.120362 -0.087366 15 1 0 -2.361113 1.135366 -1.571659 16 1 0 -3.372293 -1.139379 -0.081294 17 1 0 -2.352043 -1.156545 -1.564779 18 1 0 -1.145459 -2.446412 0.198264 19 1 0 -0.350407 -1.248827 2.251579 20 1 0 -0.352278 1.260373 2.241039 21 1 0 -1.157544 2.441343 0.180798 22 1 0 -0.142666 1.339839 -1.812047 23 1 0 -0.136924 -1.358744 -1.797739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581889 0.8581683 0.6511096 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 468.6386340843 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000011 0.000771 0.001379 Ang= 0.18 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) = -0.514934143325E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-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 0.000436621 0.000447017 -0.000152479 2 6 0.000229382 -0.000389611 -0.000332238 3 6 0.000004297 0.000282893 -0.000473617 4 6 0.000000362 -0.000373951 0.000502658 5 6 0.000361372 -0.000458667 -0.000311632 6 6 -0.000861317 0.000263245 0.000688340 7 6 -0.000132620 0.000078266 0.000116244 8 6 -0.000069491 0.000155854 0.000151103 9 6 -0.000174409 -0.000103623 -0.000389585 10 6 0.000162763 0.000017226 0.000044645 11 8 0.000209071 -0.000005573 -0.000137348 12 8 -0.000137078 -0.000455291 -0.000063022 13 8 0.000095503 0.000509188 0.000285512 14 1 0.000069525 0.000112577 0.000025117 15 1 -0.000163749 0.000186956 -0.000112360 16 1 0.000071606 -0.000064945 -0.000010748 17 1 -0.000087671 -0.000098100 0.000000456 18 1 0.000049246 0.000140738 0.000047087 19 1 -0.000250092 0.000003344 0.000017588 20 1 -0.000058732 0.000008080 -0.000119671 21 1 0.000035944 -0.000000162 0.000083859 22 1 0.000194382 -0.000097177 0.000168409 23 1 0.000015086 -0.000158285 -0.000028320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861317 RMS 0.000253564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656547 RMS 0.000125329 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 4 5 6 7 8 9 11 12 13 15 19 20 21 22 24 25 27 28 29 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 --- -0.06299 -0.00043 0.00170 0.00706 0.00800 Eigenvalues --- 0.01141 0.01653 0.01711 0.01947 0.02008 Eigenvalues --- 0.02250 0.02825 0.02991 0.03255 0.03458 Eigenvalues --- 0.03586 0.03775 0.04302 0.04434 0.04515 Eigenvalues --- 0.04810 0.05530 0.06098 0.06716 0.06940 Eigenvalues --- 0.07206 0.07326 0.08004 0.08757 0.09109 Eigenvalues --- 0.09240 0.10842 0.11308 0.14112 0.15745 Eigenvalues --- 0.15836 0.17815 0.21402 0.21585 0.24070 Eigenvalues --- 0.24584 0.24998 0.30235 0.30430 0.31037 Eigenvalues --- 0.31341 0.32604 0.32744 0.32866 0.32986 Eigenvalues --- 0.33377 0.33458 0.34737 0.34784 0.36016 Eigenvalues --- 0.39160 0.43701 0.44730 0.48495 0.58524 Eigenvalues --- 0.64720 0.99595 1.067051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D73 D75 R17 1 0.54174 0.53881 -0.13558 0.13229 -0.13226 R13 R8 R11 D82 D34 1 -0.12897 -0.12051 0.11898 -0.11895 0.11869 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.08156 0.00175 -0.00005 -0.06299 2 R2 -0.05520 -0.02301 0.00010 -0.00043 3 R3 0.06717 0.00641 -0.00005 0.00170 4 R4 0.06403 0.00561 -0.00029 0.00706 5 R5 -0.05406 -0.02780 0.00010 0.00800 6 R6 0.06696 0.00566 -0.00017 0.01141 7 R7 0.06427 0.00487 -0.00016 0.01653 8 R8 0.01495 -0.12051 -0.00004 0.01711 9 R9 -0.32719 0.53881 -0.00004 0.01947 10 R10 0.03737 -0.00257 -0.00005 0.02008 11 R11 -0.02330 0.11898 -0.00010 0.02250 12 R12 0.03247 0.00368 0.00013 0.02825 13 R13 0.01795 -0.12897 -0.00006 0.02991 14 R14 0.03301 0.00326 -0.00002 0.03255 15 R15 -0.32806 0.54174 0.00003 0.03458 16 R16 0.03772 -0.00275 0.00000 0.03586 17 R17 0.04981 -0.13226 0.00004 0.03775 18 R18 0.02584 0.00340 0.00004 0.04302 19 R19 0.03032 -0.00610 -0.00003 0.04434 20 R20 0.02569 0.00502 0.00002 0.04515 21 R21 0.03063 -0.00489 0.00002 0.04810 22 R22 0.02231 -0.00399 0.00006 0.05530 23 R23 0.04485 -0.00355 -0.00001 0.06098 24 R24 0.02202 -0.00395 0.00003 0.06716 25 R25 0.04495 -0.00381 0.00007 0.06940 26 R26 -0.23823 0.02910 0.00010 0.07206 27 R27 -0.24535 0.03637 0.00001 0.07326 28 A1 0.01366 0.01909 0.00002 0.08004 29 A2 -0.00434 -0.01088 -0.00012 0.08757 30 A3 -0.02424 -0.00043 -0.00003 0.09109 31 A4 0.01110 -0.02358 -0.00001 0.09240 32 A5 -0.01064 0.00849 0.00003 0.10842 33 A6 0.01577 0.00568 -0.00003 0.11308 34 A7 0.01466 0.01870 0.00000 0.14112 35 A8 -0.00460 -0.01207 0.00003 0.15745 36 A9 -0.02581 0.00035 -0.00005 0.15836 37 A10 0.01062 -0.02405 -0.00008 0.17815 38 A11 -0.01076 0.01006 0.00028 0.21402 39 A12 0.01727 0.00535 -0.00014 0.21585 40 A13 -0.00260 0.02532 0.00006 0.24070 41 A14 0.02476 -0.06170 -0.00031 0.24584 42 A15 -0.00904 -0.00035 -0.00001 0.24998 43 A16 -0.03794 -0.03083 0.00049 0.30235 44 A17 0.01773 0.02315 0.00008 0.30430 45 A18 -0.00161 -0.03221 0.00006 0.31037 46 A19 -0.00988 0.01674 0.00063 0.31341 47 A20 0.01105 0.01506 -0.00011 0.32604 48 A21 0.01662 -0.03072 -0.00001 0.32744 49 A22 -0.00926 0.01687 -0.00005 0.32866 50 A23 0.01605 -0.02977 0.00001 0.32986 51 A24 0.01089 0.01431 -0.00001 0.33377 52 A25 -0.00242 0.02586 0.00018 0.33458 53 A26 0.02489 -0.06458 0.00003 0.34737 54 A27 -0.00819 -0.00163 -0.00002 0.34784 55 A28 -0.03952 -0.03103 0.00037 0.36016 56 A29 0.01722 0.02327 0.00012 0.39160 57 A30 -0.00152 -0.02790 -0.00032 0.43701 58 A31 0.01302 -0.01214 -0.00005 0.44730 59 A32 0.05800 -0.02574 -0.00098 0.48495 60 A33 0.00053 -0.08457 -0.00007 0.58524 61 A34 -0.01497 0.01860 0.00007 0.64720 62 A35 -0.02528 0.03031 -0.00003 0.99595 63 A36 0.00780 0.01452 0.00066 1.06705 64 A37 0.01160 -0.01738 0.000001000.00000 65 A38 0.06310 -0.02121 0.000001000.00000 66 A39 -0.00505 -0.08418 0.000001000.00000 67 A40 -0.01484 0.01767 0.000001000.00000 68 A41 -0.02204 0.03253 0.000001000.00000 69 A42 0.00580 0.01330 0.000001000.00000 70 A43 0.03252 -0.00973 0.000001000.00000 71 A44 0.08999 0.00934 0.000001000.00000 72 A45 -0.12294 0.00041 0.000001000.00000 73 A46 0.03233 -0.00965 0.000001000.00000 74 A47 0.09019 0.00979 0.000001000.00000 75 A48 -0.12263 -0.00022 0.000001000.00000 76 A49 -0.03269 -0.01643 0.000001000.00000 77 A50 -0.03198 0.06315 0.000001000.00000 78 A51 -0.03234 0.06209 0.000001000.00000 79 A52 0.01198 0.06295 0.000001000.00000 80 A53 0.01512 0.06017 0.000001000.00000 81 D1 0.00000 0.00003 0.000001000.00000 82 D2 0.01975 -0.02682 0.000001000.00000 83 D3 0.02330 -0.02714 0.000001000.00000 84 D4 -0.01988 0.02519 0.000001000.00000 85 D5 -0.00013 -0.00167 0.000001000.00000 86 D6 0.00342 -0.00198 0.000001000.00000 87 D7 -0.02265 0.02486 0.000001000.00000 88 D8 -0.00291 -0.00199 0.000001000.00000 89 D9 0.00064 -0.00230 0.000001000.00000 90 D10 0.00156 0.11169 0.000001000.00000 91 D11 -0.03018 0.04164 0.000001000.00000 92 D12 -0.02045 -0.02390 0.000001000.00000 93 D13 0.01231 0.09359 0.000001000.00000 94 D14 -0.01944 0.02354 0.000001000.00000 95 D15 -0.00971 -0.04199 0.000001000.00000 96 D16 0.03162 0.09167 0.000001000.00000 97 D17 -0.00013 0.02163 0.000001000.00000 98 D18 0.00960 -0.04391 0.000001000.00000 99 D19 -0.03763 0.03058 0.000001000.00000 100 D20 -0.04509 0.06086 0.000001000.00000 101 D21 -0.02869 0.04049 0.000001000.00000 102 D22 -0.00010 -0.11319 0.000001000.00000 103 D23 0.02992 -0.04500 0.000001000.00000 104 D24 0.02054 0.02359 0.000001000.00000 105 D25 -0.01082 -0.09300 0.000001000.00000 106 D26 0.01919 -0.02481 0.000001000.00000 107 D27 0.00981 0.04378 0.000001000.00000 108 D28 -0.03158 -0.09125 0.000001000.00000 109 D29 -0.00156 -0.02306 0.000001000.00000 110 D30 -0.01094 0.04553 0.000001000.00000 111 D31 0.04155 -0.02583 0.000001000.00000 112 D32 0.04890 -0.05724 0.000001000.00000 113 D33 0.03230 -0.03694 0.000001000.00000 114 D34 0.00701 0.11869 0.000001000.00000 115 D35 -0.11592 0.11428 0.000001000.00000 116 D36 0.01261 0.03320 0.000001000.00000 117 D37 -0.11031 0.02878 0.000001000.00000 118 D38 -0.00828 -0.01809 0.000001000.00000 119 D39 -0.13121 -0.02251 0.000001000.00000 120 D40 -0.02869 0.00845 0.000001000.00000 121 D41 -0.01542 0.01362 0.000001000.00000 122 D42 -0.00565 0.00940 0.000001000.00000 123 D43 -0.02425 -0.00041 0.000001000.00000 124 D44 -0.01098 0.00477 0.000001000.00000 125 D45 -0.00121 0.00055 0.000001000.00000 126 D46 -0.03323 -0.00976 0.000001000.00000 127 D47 -0.01996 -0.00459 0.000001000.00000 128 D48 -0.01019 -0.00881 0.000001000.00000 129 D49 0.00200 -0.00054 0.000001000.00000 130 D50 -0.11839 -0.01153 0.000001000.00000 131 D51 0.12390 0.00834 0.000001000.00000 132 D52 0.00351 -0.00264 0.000001000.00000 133 D53 -0.00987 -0.11813 0.000001000.00000 134 D54 -0.01473 -0.02925 0.000001000.00000 135 D55 0.00717 0.01703 0.000001000.00000 136 D56 0.11155 -0.11146 0.000001000.00000 137 D57 0.10668 -0.02257 0.000001000.00000 138 D58 0.12858 0.02371 0.000001000.00000 139 D59 0.02788 -0.00843 0.000001000.00000 140 D60 0.01651 -0.01450 0.000001000.00000 141 D61 0.00385 -0.01125 0.000001000.00000 142 D62 0.02336 0.00050 0.000001000.00000 143 D63 0.01200 -0.00557 0.000001000.00000 144 D64 -0.00066 -0.00232 0.000001000.00000 145 D65 0.03150 0.01098 0.000001000.00000 146 D66 0.02013 0.00491 0.000001000.00000 147 D67 0.00747 0.00816 0.000001000.00000 148 D68 0.00003 0.00108 0.000001000.00000 149 D69 -0.06966 0.02473 0.000001000.00000 150 D70 -0.00765 -0.10940 0.000001000.00000 151 D71 0.06447 -0.02510 0.000001000.00000 152 D72 -0.00522 -0.00145 0.000001000.00000 153 D73 0.05679 -0.13558 0.000001000.00000 154 D74 0.00082 0.10864 0.000001000.00000 155 D75 -0.06886 0.13229 0.000001000.00000 156 D76 -0.00685 -0.00184 0.000001000.00000 157 D77 0.15474 0.00749 0.000001000.00000 158 D78 0.13268 -0.00663 0.000001000.00000 159 D79 0.12204 0.02524 0.000001000.00000 160 D80 0.09999 0.01112 0.000001000.00000 161 D81 0.19219 -0.10483 0.000001000.00000 162 D82 0.17013 -0.11895 0.000001000.00000 163 D83 -0.03480 0.01509 0.000001000.00000 164 D84 -0.02450 -0.05782 0.000001000.00000 165 D85 -0.10338 0.09420 0.000001000.00000 166 D86 -0.14635 -0.00087 0.000001000.00000 167 D87 -0.11142 -0.00241 0.000001000.00000 168 D88 -0.11305 -0.02279 0.000001000.00000 169 D89 -0.07812 -0.02433 0.000001000.00000 170 D90 -0.17969 0.10836 0.000001000.00000 171 D91 -0.14476 0.10683 0.000001000.00000 172 D92 0.03968 -0.01479 0.000001000.00000 173 D93 0.03448 0.06426 0.000001000.00000 174 D94 0.11057 -0.08825 0.000001000.00000 175 D95 0.18961 0.03884 0.000001000.00000 176 D96 0.16404 0.04018 0.000001000.00000 177 D97 -0.19296 -0.03960 0.000001000.00000 178 D98 -0.17635 -0.02849 0.000001000.00000 179 D99 0.01169 0.05170 0.000001000.00000 180 D100 -0.01956 -0.05565 0.000001000.00000 RFO step: Lambda0=3.622260417D-08 Lambda=-4.58404114D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06938503 RMS(Int)= 0.00380180 Iteration 2 RMS(Cart)= 0.00398967 RMS(Int)= 0.00146082 Iteration 3 RMS(Cart)= 0.00001312 RMS(Int)= 0.00146078 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00146078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87912 -0.00051 0.00000 -0.01171 -0.01365 2.86548 R2 2.81508 0.00057 0.00000 0.01368 0.01397 2.82905 R3 2.12825 0.00003 0.00000 0.00029 0.00029 2.12854 R4 2.12083 0.00002 0.00000 -0.00093 0.00007 2.12089 R5 2.81609 0.00023 0.00000 0.00460 0.00583 2.82192 R6 2.12807 0.00004 0.00000 0.00227 0.00227 2.13033 R7 2.12107 -0.00004 0.00000 -0.00138 -0.00115 2.11992 R8 2.63141 0.00066 0.00000 0.00698 0.00778 2.63919 R9 4.08745 -0.00008 0.00000 -0.00048 -0.00234 4.08511 R10 2.08286 0.00013 0.00000 0.00209 0.00209 2.08495 R11 2.64036 0.00005 0.00000 0.00367 0.00503 2.64539 R12 2.07955 0.00012 0.00000 0.00274 0.00274 2.08229 R13 2.63383 -0.00059 0.00000 -0.01029 -0.00981 2.62402 R14 2.08000 -0.00007 0.00000 -0.00104 -0.00104 2.07896 R15 4.08741 -0.00006 0.00000 -0.01326 -0.01518 4.07223 R16 2.08314 -0.00001 0.00000 -0.00021 -0.00021 2.08293 R17 2.66143 0.00008 0.00000 -0.00149 -0.00025 2.66118 R18 2.81464 -0.00011 0.00000 -0.00009 0.00015 2.81479 R19 2.06522 -0.00002 0.00000 0.00045 0.00088 2.06610 R20 2.81445 -0.00007 0.00000 -0.00538 -0.00525 2.80920 R21 2.06547 -0.00005 0.00000 -0.00256 -0.00189 2.06358 R22 2.66238 0.00016 0.00000 0.00282 0.00226 2.66464 R23 2.30620 0.00048 0.00000 0.00336 0.00336 2.30956 R24 2.66229 0.00015 0.00000 0.00170 0.00121 2.66349 R25 2.30628 0.00044 0.00000 0.00259 0.00259 2.30887 R26 4.23447 -0.00007 0.00000 0.09858 0.09882 4.33328 R27 4.22636 0.00003 0.00000 -0.15412 -0.15358 4.07278 A1 1.98160 0.00009 0.00000 0.00793 0.00794 1.98954 A2 1.90387 -0.00009 0.00000 -0.00707 -0.00607 1.89779 A3 1.92082 -0.00008 0.00000 -0.00729 -0.00933 1.91149 A4 1.87460 0.00005 0.00000 -0.00236 -0.00281 1.87179 A5 1.92212 -0.00003 0.00000 -0.00230 -0.00159 1.92053 A6 1.85595 0.00006 0.00000 0.01149 0.01242 1.86837 A7 1.98236 -0.00004 0.00000 -0.00724 -0.00758 1.97478 A8 1.90368 -0.00008 0.00000 -0.00233 -0.00136 1.90232 A9 1.91951 0.00003 0.00000 0.00473 0.00216 1.92167 A10 1.87439 0.00009 0.00000 0.00339 0.00312 1.87751 A11 1.92198 -0.00003 0.00000 0.00367 0.00500 1.92698 A12 1.85711 0.00003 0.00000 -0.00207 -0.00103 1.85608 A13 2.09235 -0.00003 0.00000 -0.00037 -0.00039 2.09196 A14 1.65615 0.00003 0.00000 -0.01605 -0.01889 1.63726 A15 2.02914 -0.00002 0.00000 0.00593 0.00636 2.03551 A16 1.68939 -0.00007 0.00000 0.01187 0.01285 1.70224 A17 2.09456 0.00007 0.00000 -0.00552 -0.00556 2.08900 A18 1.70922 0.00000 0.00000 0.00369 0.00460 1.71382 A19 2.06307 -0.00011 0.00000 0.00246 0.00205 2.06512 A20 2.10744 0.00009 0.00000 -0.00019 -0.00005 2.10739 A21 2.10065 0.00001 0.00000 -0.00483 -0.00484 2.09581 A22 2.06350 0.00004 0.00000 -0.00451 -0.00531 2.05819 A23 2.10015 0.00003 0.00000 0.00088 0.00101 2.10117 A24 2.10735 -0.00008 0.00000 0.00074 0.00109 2.10844 A25 2.09232 0.00009 0.00000 0.00601 0.00632 2.09863 A26 1.65641 -0.00009 0.00000 0.01897 0.01625 1.67266 A27 2.02991 -0.00001 0.00000 -0.01318 -0.01345 2.01646 A28 1.68811 0.00010 0.00000 -0.02199 -0.02092 1.66719 A29 2.09423 -0.00010 0.00000 0.00631 0.00660 2.10083 A30 1.70925 0.00001 0.00000 0.00601 0.00696 1.71622 A31 1.87815 0.00002 0.00000 -0.00825 -0.01151 1.86664 A32 1.74162 -0.00008 0.00000 0.07228 0.07522 1.81684 A33 1.55085 0.00003 0.00000 -0.04013 -0.04075 1.51010 A34 1.86720 0.00014 0.00000 -0.00067 -0.00124 1.86595 A35 2.20083 -0.00008 0.00000 0.00967 0.01089 2.21172 A36 2.10384 -0.00006 0.00000 -0.01719 -0.01730 2.08654 A37 1.87693 -0.00004 0.00000 0.00907 0.00588 1.88281 A38 1.74648 0.00000 0.00000 -0.03318 -0.02988 1.71660 A39 1.54611 0.00000 0.00000 0.00829 0.00721 1.55332 A40 1.86722 0.00007 0.00000 0.00625 0.00581 1.87303 A41 2.20355 -0.00005 0.00000 -0.01572 -0.01312 2.19043 A42 2.10193 -0.00001 0.00000 0.01627 0.01472 2.11665 A43 1.90335 -0.00020 0.00000 -0.00677 -0.00639 1.89696 A44 2.35227 -0.00008 0.00000 -0.00209 -0.00238 2.34989 A45 2.02745 0.00028 0.00000 0.00916 0.00886 2.03631 A46 1.90332 -0.00023 0.00000 -0.00444 -0.00396 1.89936 A47 2.35232 -0.00006 0.00000 -0.00321 -0.00371 2.34861 A48 2.02753 0.00028 0.00000 0.00747 0.00701 2.03454 A49 1.88362 0.00022 0.00000 0.00538 0.00525 1.88886 A50 1.74171 0.00003 0.00000 -0.00542 -0.00918 1.73253 A51 1.74256 0.00001 0.00000 -0.00528 -0.00978 1.73278 A52 1.82212 0.00004 0.00000 -0.04618 -0.05106 1.77107 A53 1.82400 0.00006 0.00000 0.08788 0.08472 1.90872 D1 0.00117 0.00000 0.00000 -0.04970 -0.04962 -0.04845 D2 2.09102 0.00003 0.00000 -0.05172 -0.05150 2.03952 D3 -2.16169 0.00004 0.00000 -0.05287 -0.05230 -2.21399 D4 -2.08857 -0.00006 0.00000 -0.04689 -0.04692 -2.13548 D5 0.00127 -0.00003 0.00000 -0.04891 -0.04879 -0.04752 D6 2.03175 -0.00001 0.00000 -0.05006 -0.04959 1.98216 D7 2.16468 -0.00003 0.00000 -0.05253 -0.05312 2.11156 D8 -2.02866 0.00000 0.00000 -0.05454 -0.05500 -2.08366 D9 0.00181 0.00001 0.00000 -0.05570 -0.05580 -0.05399 D10 -0.56366 -0.00007 0.00000 0.03656 0.03645 -0.52720 D11 1.19301 0.00001 0.00000 0.02341 0.02302 1.21603 D12 2.96205 -0.00002 0.00000 0.03764 0.03662 2.99867 D13 1.54266 -0.00009 0.00000 0.03097 0.03180 1.57447 D14 -2.98386 -0.00001 0.00000 0.01782 0.01837 -2.96549 D15 -1.21482 -0.00004 0.00000 0.03205 0.03197 -1.18285 D16 -2.72646 -0.00001 0.00000 0.04209 0.04414 -2.68231 D17 -0.96980 0.00007 0.00000 0.02894 0.03071 -0.93909 D18 0.79925 0.00004 0.00000 0.04317 0.04431 0.84355 D19 -1.60342 -0.00010 0.00000 -0.09214 -0.08948 -1.69290 D20 0.59421 -0.00007 0.00000 -0.08883 -0.08711 0.50710 D21 2.62001 0.00001 0.00000 -0.08645 -0.08436 2.53565 D22 0.56311 -0.00011 0.00000 0.03002 0.03002 0.59313 D23 -1.19491 -0.00004 0.00000 0.02585 0.02640 -1.16850 D24 -2.96363 -0.00005 0.00000 0.02892 0.02995 -2.93369 D25 -1.54330 -0.00005 0.00000 0.03510 0.03428 -1.50902 D26 2.98187 0.00002 0.00000 0.03093 0.03067 3.01254 D27 1.21314 0.00001 0.00000 0.03401 0.03422 1.24736 D28 2.72463 -0.00012 0.00000 0.03376 0.03113 2.75576 D29 0.96662 -0.00005 0.00000 0.02959 0.02752 0.99414 D30 -0.80211 -0.00006 0.00000 0.03267 0.03106 -0.77105 D31 1.60834 0.00000 0.00000 -0.08519 -0.08708 1.52126 D32 -0.58923 0.00006 0.00000 -0.08192 -0.08248 -0.67170 D33 -2.61535 -0.00005 0.00000 -0.08663 -0.08814 -2.70349 D34 -0.59014 0.00005 0.00000 0.00485 0.00496 -0.58519 D35 2.71690 0.00011 0.00000 0.02273 0.02381 2.74071 D36 1.14893 0.00004 0.00000 -0.00692 -0.00958 1.13936 D37 -1.82721 0.00010 0.00000 0.01096 0.00928 -1.81793 D38 2.95108 0.00001 0.00000 0.00340 0.00235 2.95343 D39 -0.02506 0.00007 0.00000 0.02129 0.02121 -0.00385 D40 1.10546 0.00001 0.00000 0.11315 0.11349 1.21895 D41 3.05230 0.00008 0.00000 0.10926 0.10944 -3.12144 D42 -1.12467 0.00007 0.00000 0.12488 0.12349 -1.00118 D43 -1.00492 0.00005 0.00000 0.11455 0.11541 -0.88951 D44 0.94192 0.00011 0.00000 0.11066 0.11137 1.05329 D45 3.04814 0.00011 0.00000 0.12628 0.12541 -3.10964 D46 -3.12860 -0.00001 0.00000 0.11661 0.11696 -3.01164 D47 -1.18176 0.00006 0.00000 0.11272 0.11292 -1.06885 D48 0.92445 0.00005 0.00000 0.12834 0.12696 1.05141 D49 0.00199 -0.00002 0.00000 -0.02083 -0.02068 -0.01869 D50 -2.97379 0.00003 0.00000 -0.00141 -0.00045 -2.97424 D51 2.97880 -0.00007 0.00000 -0.03819 -0.03894 2.93986 D52 0.00302 -0.00003 0.00000 -0.01877 -0.01871 -0.01569 D53 0.58792 -0.00003 0.00000 -0.00302 -0.00301 0.58491 D54 -1.15068 0.00000 0.00000 -0.01333 -0.01074 -1.16141 D55 -2.95198 -0.00005 0.00000 -0.00842 -0.00758 -2.95956 D56 -2.72020 -0.00007 0.00000 -0.02252 -0.02334 -2.74353 D57 1.82439 -0.00004 0.00000 -0.03283 -0.03106 1.79333 D58 0.02309 -0.00009 0.00000 -0.02792 -0.02790 -0.00481 D59 -1.10720 0.00003 0.00000 0.11526 0.11411 -0.99309 D60 -3.05240 -0.00010 0.00000 0.08900 0.08779 -2.96461 D61 1.12209 -0.00004 0.00000 0.10832 0.10880 1.23089 D62 1.00297 0.00012 0.00000 0.12122 0.11987 1.12284 D63 -0.94223 0.00000 0.00000 0.09496 0.09355 -0.84868 D64 -3.05092 0.00005 0.00000 0.11428 0.11455 -2.93636 D65 3.12602 0.00005 0.00000 0.12391 0.12327 -3.03390 D66 1.18082 -0.00008 0.00000 0.09765 0.09695 1.27777 D67 -0.92787 -0.00002 0.00000 0.11697 0.11796 -0.80991 D68 0.00072 0.00008 0.00000 -0.12883 -0.12851 -0.12778 D69 -1.86242 0.00007 0.00000 -0.09781 -0.09967 -1.96210 D70 1.77255 0.00002 0.00000 -0.11787 -0.12048 1.65207 D71 1.85887 0.00006 0.00000 -0.05103 -0.04887 1.81000 D72 -0.00427 0.00004 0.00000 -0.02001 -0.02004 -0.02431 D73 -2.65248 0.00000 0.00000 -0.04007 -0.04085 -2.69333 D74 -1.77709 0.00007 0.00000 -0.07351 -0.07028 -1.84737 D75 2.64295 0.00005 0.00000 -0.04249 -0.04145 2.60150 D76 -0.00526 0.00000 0.00000 -0.06255 -0.06226 -0.06752 D77 1.95084 -0.00001 0.00000 0.02906 0.02814 1.97898 D78 -1.19781 -0.00004 0.00000 -0.00678 -0.00734 -1.20516 D79 -0.00293 -0.00004 0.00000 0.00945 0.00990 0.00697 D80 3.13161 -0.00007 0.00000 -0.02640 -0.02558 3.10602 D81 -2.68319 -0.00004 0.00000 0.02163 0.02032 -2.66287 D82 0.45134 -0.00007 0.00000 -0.01422 -0.01517 0.43618 D83 -0.67302 -0.00012 0.00000 -0.08742 -0.08245 -0.75547 D84 1.26599 -0.00010 0.00000 -0.12640 -0.12592 1.14006 D85 -2.43054 -0.00004 0.00000 -0.14608 -0.14433 -2.57487 D86 -1.94424 -0.00001 0.00000 0.02581 0.02755 -1.91669 D87 1.21481 -0.00013 0.00000 0.00295 0.00409 1.21890 D88 0.01016 -0.00003 0.00000 0.02438 0.02381 0.03397 D89 -3.11398 -0.00016 0.00000 0.00152 0.00034 -3.11363 D90 2.69288 -0.00001 0.00000 0.03239 0.03424 2.72712 D91 -0.43126 -0.00013 0.00000 0.00953 0.01078 -0.42048 D92 0.67815 0.00000 0.00000 -0.07747 -0.08288 0.59527 D93 -1.25635 0.00007 0.00000 -0.09141 -0.09246 -1.34881 D94 2.43834 0.00000 0.00000 -0.10972 -0.11219 2.32615 D95 -0.01197 0.00001 0.00000 -0.01840 -0.01752 -0.02949 D96 3.11581 0.00010 0.00000 -0.00042 0.00107 3.11688 D97 0.00930 0.00002 0.00000 0.00591 0.00509 0.01439 D98 -3.12671 0.00004 0.00000 0.03430 0.03340 -3.09331 D99 0.34469 0.00003 0.00000 0.16188 0.16060 0.50530 D100 -0.35384 0.00002 0.00000 0.15150 0.15308 -0.20076 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.308419 0.001800 NO RMS Displacement 0.069493 0.001200 NO Predicted change in Energy=-1.668813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.386764 -0.717549 -0.611201 2 6 0 2.372228 0.797648 -0.553999 3 6 0 1.273207 1.342388 0.297674 4 6 0 0.865406 0.644839 1.436803 5 6 0 0.913930 -0.753980 1.411867 6 6 0 1.344820 -1.369014 0.243877 7 6 0 -0.338135 -0.748378 -0.950364 8 6 0 -0.289796 0.656826 -1.029044 9 6 0 -1.458546 1.182645 -0.275772 10 6 0 -1.522470 -1.095157 -0.116233 11 8 0 -2.164030 0.095612 0.280053 12 8 0 -2.042739 -2.141286 0.241162 13 8 0 -1.902729 2.298450 -0.049130 14 1 0 3.389794 -1.083535 -0.252455 15 1 0 2.275479 -1.053706 -1.676206 16 1 0 3.348773 1.157870 -0.121038 17 1 0 2.310800 1.222069 -1.590611 18 1 0 1.079736 2.425955 0.221925 19 1 0 0.355307 1.165126 2.263413 20 1 0 0.457395 -1.341198 2.222459 21 1 0 1.238359 -2.458606 0.115866 22 1 0 0.018451 -1.457875 -1.701919 23 1 0 0.169621 1.231372 -1.836074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516345 0.000000 3 C 2.511852 1.493297 0.000000 4 C 2.892222 2.501430 1.396600 0.000000 5 C 2.502673 2.898070 2.401096 1.399882 0.000000 6 C 1.497068 2.527171 2.712881 2.389250 1.388573 7 C 2.746098 3.145372 2.919816 3.014652 2.673542 8 C 3.037675 2.707742 2.161747 2.723056 3.065513 9 C 4.302285 3.860112 2.795860 2.936478 3.496753 10 C 3.958496 4.352358 3.732124 3.337882 2.896124 11 O 4.708003 4.665419 3.656414 3.288952 3.387720 12 O 4.730121 5.362979 4.809852 4.201114 3.469446 13 O 5.273701 4.558789 3.334801 3.550352 4.402886 14 H 1.126372 2.159912 3.266142 3.494768 3.001412 15 H 1.122329 2.167076 3.262210 3.816305 3.388192 16 H 2.164004 1.127322 2.125403 2.976101 3.454479 17 H 2.174196 1.121816 2.157937 3.404055 3.856279 18 H 3.504859 2.219004 1.103307 2.166619 3.399329 19 H 3.991828 3.484368 2.176716 1.101901 2.172593 20 H 3.484398 3.993741 3.401761 2.174413 1.100140 21 H 2.208787 3.512487 3.805499 3.393425 2.165784 22 H 2.710471 3.456207 3.662547 3.871732 3.315571 23 H 3.195986 2.585210 2.404809 3.397037 3.878755 6 7 8 9 10 6 C 0.000000 7 C 2.154933 0.000000 8 C 2.897641 1.408235 0.000000 9 C 3.826208 2.332220 1.486567 0.000000 10 C 2.902762 1.489523 2.328552 2.284278 0.000000 11 O 3.802430 2.357995 2.354028 1.410067 1.409459 12 O 3.474474 2.503119 3.537748 3.414238 1.221801 13 O 4.907415 3.541658 2.501343 1.222164 3.415505 14 H 2.123620 3.807474 4.143830 5.351871 4.914166 15 H 2.156911 2.729661 3.150456 4.572246 4.106051 16 H 3.245632 4.232594 3.783477 4.809873 5.367044 17 H 3.318460 3.362950 2.719919 3.992284 4.715643 18 H 3.804280 3.668925 2.563271 2.869913 4.391362 19 H 3.388146 3.804040 3.393346 3.120550 3.781222 20 H 2.168660 3.324320 3.888786 4.035067 3.074065 21 H 1.102239 2.558721 3.654037 4.548119 3.087885 22 H 2.356538 1.093331 2.240476 3.344811 2.240625 23 H 3.531190 2.227490 1.092001 2.255626 3.351681 11 12 13 14 15 11 O 0.000000 12 O 2.240522 0.000000 13 O 2.242574 4.451419 0.000000 14 H 5.702536 5.556519 6.284104 0.000000 15 H 4.985692 4.848313 5.598371 1.808219 0.000000 16 H 5.628522 6.331194 5.374418 2.245629 2.908879 17 H 4.979196 5.798349 4.613956 2.875883 2.277658 18 H 3.994483 5.532623 2.997470 4.228229 4.140138 19 H 3.380035 4.557684 3.425055 4.538081 4.912319 20 H 3.565001 3.288821 4.896666 3.845849 4.311342 21 H 4.257609 3.298787 5.702915 2.579758 2.502176 22 H 3.332380 2.913953 4.531294 3.688771 2.293074 23 H 3.348713 4.536990 2.937084 4.270382 3.111556 16 17 18 19 20 16 H 0.000000 17 H 1.800320 0.000000 18 H 2.621868 2.500029 0.000000 19 H 3.827074 4.322117 2.506424 0.000000 20 H 4.483010 4.954286 4.310555 2.508737 0.000000 21 H 4.193908 4.196375 4.888286 4.303856 2.509231 22 H 4.520215 3.528364 4.462245 4.766284 3.950572 23 H 3.612998 2.155223 2.547684 4.104225 4.813795 21 22 23 21 H 0.000000 22 H 2.407068 0.000000 23 H 4.309084 2.696831 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.423405 0.653842 -0.602271 2 6 0 -2.381492 -0.853925 -0.446751 3 6 0 -1.252846 -1.324472 0.410382 4 6 0 -0.829407 -0.547419 1.490835 5 6 0 -0.902509 0.845825 1.375958 6 6 0 -1.372243 1.376114 0.181689 7 6 0 0.291482 0.704627 -1.011987 8 6 0 0.265346 -0.703292 -0.997589 9 6 0 1.460968 -1.160338 -0.241625 10 6 0 1.489686 1.123742 -0.232674 11 8 0 2.161050 -0.028351 0.223973 12 8 0 2.000499 2.199019 0.042364 13 8 0 1.929618 -2.251834 0.045930 14 1 0 -3.423516 1.026975 -0.242740 15 1 0 -2.343910 0.921062 -1.689421 16 1 0 -3.340865 -1.200064 0.033506 17 1 0 -2.338095 -1.344462 -1.454699 18 1 0 -1.042724 -2.407541 0.400568 19 1 0 -0.290450 -1.004354 2.336366 20 1 0 -0.436478 1.491992 2.134636 21 1 0 -1.287639 2.456475 -0.019787 22 1 0 -0.095444 1.357648 -1.798896 23 1 0 -0.203696 -1.336627 -1.753467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569088 0.8521995 0.6462478 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 468.1635874891 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 0.021483 0.001123 0.000180 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) = -0.507051751163E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002372355 -0.005152122 0.001786857 2 6 -0.000934024 0.004335024 0.003853273 3 6 0.000111394 -0.001862069 0.002760867 4 6 0.000693586 0.000731958 -0.002631622 5 6 -0.002022298 0.005332968 0.001885117 6 6 0.004887972 -0.000891399 -0.005006345 7 6 0.001325180 -0.001152233 -0.001597113 8 6 0.000167659 -0.000594784 -0.001101804 9 6 0.000519175 0.001117874 0.002143572 10 6 -0.002091778 -0.000897322 -0.000682316 11 8 -0.001867317 0.000111203 0.000797435 12 8 0.001465421 0.003709024 0.000345262 13 8 0.000395426 -0.004299506 -0.000424960 14 1 -0.000354453 -0.000922171 -0.000650854 15 1 -0.000032706 -0.001209069 0.000349248 16 1 -0.000685327 0.000416581 -0.000075247 17 1 -0.000043929 0.000488536 -0.000057985 18 1 0.000371832 -0.000789802 -0.000387752 19 1 0.001211143 -0.000156202 -0.000559029 20 1 0.000292224 0.000018546 0.000599767 21 1 -0.000221767 -0.000184913 0.000470812 22 1 0.000273868 0.000774851 -0.001149928 23 1 -0.001088925 0.001075027 -0.000667253 ------------------------------------------------------------------- Cartesian Forces: Max 0.005332968 RMS 0.001883787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004802494 RMS 0.000967005 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 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 --- -0.06313 0.00012 0.00316 0.00721 0.00827 Eigenvalues --- 0.01150 0.01664 0.01713 0.01953 0.02028 Eigenvalues --- 0.02221 0.02806 0.02970 0.03249 0.03503 Eigenvalues --- 0.03585 0.03809 0.04338 0.04404 0.04508 Eigenvalues --- 0.04808 0.05530 0.06072 0.06670 0.07087 Eigenvalues --- 0.07174 0.07295 0.07968 0.08756 0.09057 Eigenvalues --- 0.09245 0.10773 0.11410 0.14124 0.15666 Eigenvalues --- 0.15793 0.17794 0.21396 0.21520 0.24071 Eigenvalues --- 0.24560 0.24989 0.30210 0.30421 0.31046 Eigenvalues --- 0.31359 0.32514 0.32744 0.32846 0.32970 Eigenvalues --- 0.33377 0.33463 0.34736 0.34784 0.35994 Eigenvalues --- 0.39148 0.43698 0.44743 0.48551 0.58520 Eigenvalues --- 0.64708 0.99595 1.067471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D75 D73 R17 1 0.54247 0.53812 0.13415 -0.13363 -0.13244 R13 R8 D53 R11 D34 1 -0.12696 -0.12252 -0.11912 0.11873 0.11762 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.07174 0.00181 0.00065 -0.06313 2 R2 -0.02414 -0.02465 -0.00010 0.00012 3 R3 0.04826 0.00636 -0.00153 0.00316 4 R4 0.04600 0.00564 0.00055 0.00721 5 R5 -0.02918 -0.02616 0.00116 0.00827 6 R6 0.04977 0.00566 -0.00031 0.01150 7 R7 0.04524 0.00475 0.00054 0.01664 8 R8 0.02770 -0.12252 0.00032 0.01713 9 R9 -0.28763 0.53812 0.00014 0.01953 10 R10 0.03001 -0.00272 0.00071 0.02028 11 R11 -0.01692 0.11873 0.00081 0.02221 12 R12 0.02523 0.00356 -0.00116 0.02806 13 R13 0.01151 -0.12696 0.00056 0.02970 14 R14 0.02245 0.00335 0.00068 0.03249 15 R15 -0.29949 0.54247 -0.00035 0.03503 16 R16 0.02833 -0.00262 0.00097 0.03585 17 R17 0.04728 -0.13244 -0.00046 0.03809 18 R18 0.02080 0.00282 -0.00077 0.04338 19 R19 0.02519 -0.00674 0.00009 0.04404 20 R20 0.01517 0.00544 -0.00014 0.04508 21 R21 0.02286 -0.00391 -0.00047 0.04808 22 R22 0.01746 -0.00360 -0.00018 0.05530 23 R23 0.03519 -0.00355 0.00008 0.06072 24 R24 0.01699 -0.00410 0.00037 0.06670 25 R25 0.03461 -0.00383 -0.00053 0.07087 26 R26 -0.07208 0.02747 -0.00027 0.07174 27 R27 -0.29094 0.03700 -0.00005 0.07295 28 A1 0.01644 0.01632 0.00001 0.07968 29 A2 -0.00702 -0.01012 0.00093 0.08756 30 A3 -0.02735 0.00216 0.00030 0.09057 31 A4 0.00564 -0.02256 0.00039 0.09245 32 A5 -0.01001 0.00833 -0.00036 0.10773 33 A6 0.02404 0.00451 -0.00019 0.11410 34 A7 0.00027 0.02118 0.00003 0.14124 35 A8 -0.00269 -0.01302 0.00010 0.15666 36 A9 -0.01806 -0.00121 0.00029 0.15793 37 A10 0.01193 -0.02515 0.00102 0.17794 38 A11 -0.00236 0.01006 -0.00196 0.21396 39 A12 0.01250 0.00631 -0.00040 0.21520 40 A13 -0.00865 0.02543 0.00029 0.24071 41 A14 0.00710 -0.05957 0.00311 0.24560 42 A15 0.00012 -0.00143 -0.00030 0.24989 43 A16 -0.00808 -0.03172 -0.00352 0.30210 44 A17 0.00439 0.02378 -0.00121 0.30421 45 A18 0.01180 -0.03302 -0.00058 0.31046 46 A19 -0.00591 0.01504 -0.00552 0.31359 47 A20 0.00707 0.01558 -0.00042 0.32514 48 A21 0.01162 -0.02952 0.00018 0.32744 49 A22 -0.01525 0.01830 0.00011 0.32846 50 A23 0.01810 -0.03059 0.00033 0.32970 51 A24 0.00973 0.01401 0.00004 0.33377 52 A25 -0.00151 0.02541 -0.00105 0.33463 53 A26 0.03847 -0.06647 -0.00032 0.34736 54 A27 -0.01950 -0.00020 0.00021 0.34784 55 A28 -0.03947 -0.02935 -0.00392 0.35994 56 A29 0.01634 0.02239 0.00027 0.39148 57 A30 0.01499 -0.02730 0.00131 0.43698 58 A31 -0.00088 -0.01166 0.00042 0.44743 59 A32 0.11819 -0.02758 0.00659 0.48551 60 A33 -0.02291 -0.08226 0.00163 0.58520 61 A34 -0.01582 0.02058 -0.00094 0.64708 62 A35 -0.01515 0.02644 0.00027 0.99595 63 A36 -0.01213 0.01766 -0.00553 1.06747 64 A37 0.01187 -0.01818 0.000001000.00000 65 A38 0.03041 -0.01781 0.000001000.00000 66 A39 0.01711 -0.08709 0.000001000.00000 67 A40 -0.00544 0.01615 0.000001000.00000 68 A41 -0.03351 0.03376 0.000001000.00000 69 A42 0.01190 0.01180 0.000001000.00000 70 A43 0.01890 -0.00886 0.000001000.00000 71 A44 0.06237 0.00889 0.000001000.00000 72 A45 -0.08125 -0.00003 0.000001000.00000 73 A46 0.02202 -0.01083 0.000001000.00000 74 A47 0.06018 0.01011 0.000001000.00000 75 A48 -0.08364 0.00028 0.000001000.00000 76 A49 -0.01689 -0.01604 0.000001000.00000 77 A50 -0.04112 0.06274 0.000001000.00000 78 A51 -0.04121 0.06150 0.000001000.00000 79 A52 -0.04718 0.05825 0.000001000.00000 80 A53 0.07030 0.06588 0.000001000.00000 81 D1 -0.04214 0.00101 0.000001000.00000 82 D2 -0.02877 -0.02613 0.000001000.00000 83 D3 -0.02545 -0.02674 0.000001000.00000 84 D4 -0.05491 0.02629 0.000001000.00000 85 D5 -0.04154 -0.00085 0.000001000.00000 86 D6 -0.03823 -0.00146 0.000001000.00000 87 D7 -0.06449 0.02542 0.000001000.00000 88 D8 -0.05112 -0.00172 0.000001000.00000 89 D9 -0.04781 -0.00233 0.000001000.00000 90 D10 0.01380 0.11172 0.000001000.00000 91 D11 -0.00946 0.04191 0.000001000.00000 92 D12 0.02305 -0.02285 0.000001000.00000 93 D13 0.01912 0.09336 0.000001000.00000 94 D14 -0.00414 0.02355 0.000001000.00000 95 D15 0.02836 -0.04121 0.000001000.00000 96 D16 0.04553 0.09049 0.000001000.00000 97 D17 0.02228 0.02068 0.000001000.00000 98 D18 0.05478 -0.04408 0.000001000.00000 99 D19 -0.10175 0.03166 0.000001000.00000 100 D20 -0.10720 0.05987 0.000001000.00000 101 D21 -0.09234 0.03999 0.000001000.00000 102 D22 0.04188 -0.11335 0.000001000.00000 103 D23 0.04861 -0.04528 0.000001000.00000 104 D24 0.03151 0.02352 0.000001000.00000 105 D25 0.03694 -0.09301 0.000001000.00000 106 D26 0.04367 -0.02494 0.000001000.00000 107 D27 0.02658 0.04386 0.000001000.00000 108 D28 0.01657 -0.09165 0.000001000.00000 109 D29 0.02329 -0.02358 0.000001000.00000 110 D30 0.00620 0.04522 0.000001000.00000 111 D31 -0.04616 -0.02562 0.000001000.00000 112 D32 -0.03181 -0.05920 0.000001000.00000 113 D33 -0.05173 -0.03812 0.000001000.00000 114 D34 -0.00880 0.11762 0.000001000.00000 115 D35 -0.08838 0.11404 0.000001000.00000 116 D36 -0.00725 0.03425 0.000001000.00000 117 D37 -0.08682 0.03067 0.000001000.00000 118 D38 0.00294 -0.01793 0.000001000.00000 119 D39 -0.07664 -0.02150 0.000001000.00000 120 D40 0.07079 0.01262 0.000001000.00000 121 D41 0.08051 0.01786 0.000001000.00000 122 D42 0.09744 0.01452 0.000001000.00000 123 D43 0.07951 0.00316 0.000001000.00000 124 D44 0.08923 0.00840 0.000001000.00000 125 D45 0.10616 0.00505 0.000001000.00000 126 D46 0.07410 -0.00556 0.000001000.00000 127 D47 0.08381 -0.00032 0.000001000.00000 128 D48 0.10074 -0.00367 0.000001000.00000 129 D49 -0.01577 0.00159 0.000001000.00000 130 D50 -0.09202 -0.01037 0.000001000.00000 131 D51 0.06279 0.01002 0.000001000.00000 132 D52 -0.01347 -0.00194 0.000001000.00000 133 D53 0.00877 -0.11912 0.000001000.00000 134 D54 -0.01208 -0.02826 0.000001000.00000 135 D55 -0.00903 0.01708 0.000001000.00000 136 D56 0.08627 -0.11208 0.000001000.00000 137 D57 0.06542 -0.02122 0.000001000.00000 138 D58 0.06848 0.02412 0.000001000.00000 139 D59 0.11452 -0.00456 0.000001000.00000 140 D60 0.08089 -0.01086 0.000001000.00000 141 D61 0.09064 -0.00618 0.000001000.00000 142 D62 0.11268 0.00451 0.000001000.00000 143 D63 0.07905 -0.00179 0.000001000.00000 144 D64 0.08880 0.00288 0.000001000.00000 145 D65 0.12342 0.01518 0.000001000.00000 146 D66 0.08979 0.00888 0.000001000.00000 147 D67 0.09954 0.01355 0.000001000.00000 148 D68 -0.11050 0.00687 0.000001000.00000 149 D69 -0.14740 0.02765 0.000001000.00000 150 D70 -0.09459 -0.10627 0.000001000.00000 151 D71 0.01628 -0.02048 0.000001000.00000 152 D72 -0.02061 0.00030 0.000001000.00000 153 D73 0.03220 -0.13363 0.000001000.00000 154 D74 -0.07328 0.11338 0.000001000.00000 155 D75 -0.11017 0.13415 0.000001000.00000 156 D76 -0.05736 0.00023 0.000001000.00000 157 D77 0.14222 0.00669 0.000001000.00000 158 D78 0.09495 -0.00706 0.000001000.00000 159 D79 0.09794 0.02352 0.000001000.00000 160 D80 0.05066 0.00977 0.000001000.00000 161 D81 0.18078 -0.10188 0.000001000.00000 162 D82 0.13351 -0.11563 0.000001000.00000 163 D83 -0.08821 0.01485 0.000001000.00000 164 D84 -0.10972 -0.05798 0.000001000.00000 165 D85 -0.21038 0.09204 0.000001000.00000 166 D86 -0.08593 -0.00185 0.000001000.00000 167 D87 -0.08142 -0.00239 0.000001000.00000 168 D88 -0.06260 -0.02402 0.000001000.00000 169 D89 -0.05809 -0.02457 0.000001000.00000 170 D90 -0.12728 0.11016 0.000001000.00000 171 D91 -0.12277 0.10961 0.000001000.00000 172 D92 -0.05173 -0.01488 0.000001000.00000 173 D93 -0.07089 0.06526 0.000001000.00000 174 D94 -0.00463 -0.08816 0.000001000.00000 175 D95 0.12451 0.03953 0.000001000.00000 176 D96 0.12044 0.03993 0.000001000.00000 177 D97 -0.13789 -0.03865 0.000001000.00000 178 D98 -0.10367 -0.02804 0.000001000.00000 179 D99 0.12488 0.06297 0.000001000.00000 180 D100 0.12513 -0.04315 0.000001000.00000 RFO step: Lambda0=6.762897387D-06 Lambda=-1.31597749D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03421504 RMS(Int)= 0.00080386 Iteration 2 RMS(Cart)= 0.00084577 RMS(Int)= 0.00032470 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00032470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86548 0.00480 0.00000 0.01628 0.01587 2.88135 R2 2.82905 -0.00411 0.00000 -0.01258 -0.01245 2.81660 R3 2.12854 -0.00022 0.00000 -0.00102 -0.00102 2.12752 R4 2.12089 0.00026 0.00000 0.00060 0.00089 2.12178 R5 2.82192 -0.00229 0.00000 -0.00739 -0.00698 2.81495 R6 2.13033 -0.00049 0.00000 -0.00191 -0.00191 2.12842 R7 2.11992 0.00054 0.00000 0.00092 0.00089 2.12082 R8 2.63919 -0.00428 0.00000 -0.00798 -0.00792 2.63127 R9 4.08511 0.00124 0.00000 0.00590 0.00560 4.09071 R10 2.08495 -0.00081 0.00000 -0.00235 -0.00235 2.08260 R11 2.64539 -0.00214 0.00000 -0.00625 -0.00613 2.63926 R12 2.08229 -0.00105 0.00000 -0.00302 -0.00302 2.07927 R13 2.62402 0.00382 0.00000 0.01027 0.01032 2.63434 R14 2.07896 0.00031 0.00000 0.00090 0.00090 2.07987 R15 4.07223 0.00057 0.00000 0.01151 0.01111 4.08335 R16 2.08293 0.00015 0.00000 0.00022 0.00022 2.08315 R17 2.66118 -0.00014 0.00000 0.00067 0.00112 2.66229 R18 2.81479 0.00119 0.00000 0.00239 0.00249 2.81728 R19 2.06610 0.00041 0.00000 0.00019 0.00018 2.06628 R20 2.80920 0.00063 0.00000 0.00462 0.00461 2.81381 R21 2.06358 0.00037 0.00000 0.00144 0.00167 2.06525 R22 2.66464 -0.00110 0.00000 -0.00255 -0.00271 2.66193 R23 2.30956 -0.00415 0.00000 -0.00400 -0.00400 2.30555 R24 2.66349 -0.00112 0.00000 -0.00205 -0.00214 2.66136 R25 2.30887 -0.00370 0.00000 -0.00334 -0.00334 2.30553 R26 4.33328 -0.00030 0.00000 -0.09354 -0.09354 4.23974 R27 4.07278 -0.00001 0.00000 0.15043 0.15045 4.22323 A1 1.98954 -0.00100 0.00000 -0.00615 -0.00616 1.98338 A2 1.89779 0.00064 0.00000 0.00764 0.00795 1.90575 A3 1.91149 0.00066 0.00000 0.00629 0.00567 1.91716 A4 1.87179 -0.00001 0.00000 0.00332 0.00316 1.87494 A5 1.92053 0.00022 0.00000 -0.00058 -0.00018 1.92035 A6 1.86837 -0.00050 0.00000 -0.01095 -0.01083 1.85754 A7 1.97478 0.00023 0.00000 0.00363 0.00356 1.97834 A8 1.90232 0.00052 0.00000 0.00358 0.00384 1.90616 A9 1.92167 -0.00023 0.00000 0.00074 -0.00001 1.92165 A10 1.87751 -0.00049 0.00000 -0.00415 -0.00424 1.87327 A11 1.92698 0.00003 0.00000 -0.00400 -0.00353 1.92345 A12 1.85608 -0.00007 0.00000 -0.00001 0.00020 1.85628 A13 2.09196 0.00008 0.00000 -0.00551 -0.00559 2.08637 A14 1.63726 -0.00011 0.00000 0.01780 0.01727 1.65453 A15 2.03551 0.00006 0.00000 -0.00198 -0.00179 2.03372 A16 1.70224 0.00042 0.00000 -0.00344 -0.00324 1.69900 A17 2.08900 -0.00029 0.00000 0.00403 0.00394 2.09295 A18 1.71382 0.00006 0.00000 -0.00534 -0.00514 1.70868 A19 2.06512 0.00093 0.00000 -0.00191 -0.00199 2.06313 A20 2.10739 -0.00071 0.00000 0.00041 0.00041 2.10780 A21 2.09581 -0.00020 0.00000 0.00360 0.00358 2.09938 A22 2.05819 0.00021 0.00000 0.00544 0.00530 2.06349 A23 2.10117 -0.00040 0.00000 -0.00136 -0.00141 2.09975 A24 2.10844 0.00022 0.00000 -0.00094 -0.00094 2.10751 A25 2.09863 -0.00074 0.00000 -0.00112 -0.00098 2.09765 A26 1.67266 0.00065 0.00000 -0.01472 -0.01526 1.65740 A27 2.01646 0.00015 0.00000 0.00858 0.00852 2.02498 A28 1.66719 -0.00049 0.00000 0.01281 0.01298 1.68017 A29 2.10083 0.00058 0.00000 -0.00627 -0.00630 2.09453 A30 1.71622 -0.00012 0.00000 -0.00182 -0.00152 1.71470 A31 1.86664 -0.00021 0.00000 0.00270 0.00195 1.86859 A32 1.81684 0.00043 0.00000 -0.04400 -0.04344 1.77340 A33 1.51010 -0.00005 0.00000 0.03019 0.03010 1.54020 A34 1.86595 -0.00110 0.00000 -0.00120 -0.00141 1.86454 A35 2.21172 0.00071 0.00000 -0.00517 -0.00499 2.20673 A36 2.08654 0.00039 0.00000 0.00957 0.00970 2.09625 A37 1.88281 0.00014 0.00000 0.00232 0.00159 1.88440 A38 1.71660 -0.00029 0.00000 0.00105 0.00174 1.71834 A39 1.55332 0.00014 0.00000 0.00381 0.00357 1.55689 A40 1.87303 -0.00064 0.00000 -0.00473 -0.00481 1.86822 A41 2.19043 0.00046 0.00000 0.00759 0.00824 2.19867 A42 2.11665 0.00018 0.00000 -0.00670 -0.00716 2.10949 A43 1.89696 0.00165 0.00000 0.00724 0.00727 1.90423 A44 2.34989 0.00058 0.00000 0.00210 0.00204 2.35194 A45 2.03631 -0.00223 0.00000 -0.00927 -0.00933 2.02699 A46 1.89936 0.00169 0.00000 0.00571 0.00580 1.90515 A47 2.34861 0.00038 0.00000 0.00295 0.00269 2.35130 A48 2.03454 -0.00205 0.00000 -0.00758 -0.00784 2.02670 A49 1.88886 -0.00159 0.00000 -0.00634 -0.00636 1.88250 A50 1.73253 -0.00002 0.00000 0.02877 0.02848 1.76101 A51 1.73278 0.00030 0.00000 -0.01022 -0.01106 1.72172 A52 1.77107 -0.00020 0.00000 0.01249 0.01154 1.78261 A53 1.90872 -0.00076 0.00000 -0.04966 -0.04965 1.85907 D1 -0.04845 -0.00001 0.00000 -0.01572 -0.01574 -0.06419 D2 2.03952 -0.00012 0.00000 -0.01618 -0.01617 2.02335 D3 -2.21399 -0.00004 0.00000 -0.01370 -0.01371 -2.22770 D4 -2.13548 0.00020 0.00000 -0.02137 -0.02137 -2.15685 D5 -0.04752 0.00008 0.00000 -0.02182 -0.02179 -0.06931 D6 1.98216 0.00016 0.00000 -0.01934 -0.01933 1.96283 D7 2.11156 0.00006 0.00000 -0.01608 -0.01608 2.09548 D8 -2.08366 -0.00005 0.00000 -0.01653 -0.01650 -2.10016 D9 -0.05399 0.00003 0.00000 -0.01405 -0.01404 -0.06803 D10 -0.52720 0.00052 0.00000 0.01249 0.01236 -0.51485 D11 1.21603 0.00019 0.00000 0.01835 0.01812 1.23415 D12 2.99867 0.00042 0.00000 0.01056 0.01027 3.00893 D13 1.57447 0.00070 0.00000 0.02061 0.02072 1.59519 D14 -2.96549 0.00037 0.00000 0.02647 0.02649 -2.93900 D15 -1.18285 0.00060 0.00000 0.01868 0.01863 -1.16422 D16 -2.68231 0.00021 0.00000 0.00916 0.00954 -2.67278 D17 -0.93909 -0.00012 0.00000 0.01502 0.01530 -0.92379 D18 0.84355 0.00011 0.00000 0.00723 0.00745 0.85100 D19 -1.69290 0.00089 0.00000 0.02509 0.02562 -1.66728 D20 0.50710 0.00024 0.00000 0.02129 0.02165 0.52875 D21 2.53565 0.00006 0.00000 0.01882 0.01929 2.55494 D22 0.59313 0.00066 0.00000 0.02016 0.02023 0.61335 D23 -1.16850 0.00022 0.00000 0.01453 0.01477 -1.15373 D24 -2.93369 0.00020 0.00000 0.01157 0.01184 -2.92185 D25 -1.50902 0.00021 0.00000 0.01627 0.01612 -1.49289 D26 3.01254 -0.00024 0.00000 0.01063 0.01066 3.02320 D27 1.24736 -0.00026 0.00000 0.00767 0.00773 1.25509 D28 2.75576 0.00055 0.00000 0.02074 0.02012 2.77588 D29 0.99414 0.00011 0.00000 0.01510 0.01466 1.00879 D30 -0.77105 0.00009 0.00000 0.01215 0.01173 -0.75932 D31 1.52126 -0.00020 0.00000 0.02285 0.02253 1.54379 D32 -0.67170 -0.00035 0.00000 0.02052 0.02050 -0.65120 D33 -2.70349 0.00025 0.00000 0.02749 0.02720 -2.67629 D34 -0.58519 -0.00047 0.00000 -0.01485 -0.01486 -0.60005 D35 2.74071 -0.00060 0.00000 -0.02814 -0.02792 2.71279 D36 1.13936 -0.00033 0.00000 0.00275 0.00220 1.14156 D37 -1.81793 -0.00046 0.00000 -0.01054 -0.01086 -1.82879 D38 2.95343 -0.00007 0.00000 -0.00458 -0.00482 2.94861 D39 -0.00385 -0.00020 0.00000 -0.01788 -0.01789 -0.02174 D40 1.21895 -0.00007 0.00000 -0.05699 -0.05705 1.16191 D41 -3.12144 -0.00084 0.00000 -0.06105 -0.06113 3.10062 D42 -1.00118 -0.00065 0.00000 -0.06715 -0.06768 -1.06886 D43 -0.88951 -0.00020 0.00000 -0.05427 -0.05419 -0.94370 D44 1.05329 -0.00097 0.00000 -0.05834 -0.05828 0.99501 D45 -3.10964 -0.00079 0.00000 -0.06444 -0.06482 3.10872 D46 -3.01164 -0.00002 0.00000 -0.05630 -0.05625 -3.06789 D47 -1.06885 -0.00079 0.00000 -0.06036 -0.06034 -1.12918 D48 1.05141 -0.00061 0.00000 -0.06646 -0.06688 0.98453 D49 -0.01869 0.00014 0.00000 0.00882 0.00888 -0.00981 D50 -2.97424 -0.00008 0.00000 -0.00987 -0.00965 -2.98389 D51 2.93986 0.00021 0.00000 0.02168 0.02154 2.96140 D52 -0.01569 -0.00001 0.00000 0.00299 0.00301 -0.01268 D53 0.58491 0.00025 0.00000 -0.00504 -0.00501 0.57990 D54 -1.16141 -0.00006 0.00000 0.00467 0.00522 -1.15619 D55 -2.95956 0.00024 0.00000 0.00031 0.00047 -2.95908 D56 -2.74353 0.00040 0.00000 0.01368 0.01355 -2.72999 D57 1.79333 0.00009 0.00000 0.02340 0.02378 1.81711 D58 -0.00481 0.00039 0.00000 0.01903 0.01903 0.01422 D59 -0.99309 -0.00070 0.00000 -0.05867 -0.05882 -1.05191 D60 -2.96461 0.00042 0.00000 -0.03916 -0.03952 -3.00412 D61 1.23089 0.00000 0.00000 -0.05353 -0.05320 1.17769 D62 1.12284 -0.00144 0.00000 -0.06010 -0.06028 1.06256 D63 -0.84868 -0.00031 0.00000 -0.04060 -0.04098 -0.88966 D64 -2.93636 -0.00073 0.00000 -0.05496 -0.05467 -2.99103 D65 -3.03390 -0.00098 0.00000 -0.06397 -0.06406 -3.09796 D66 1.27777 0.00015 0.00000 -0.04446 -0.04476 1.23301 D67 -0.80991 -0.00028 0.00000 -0.05882 -0.05845 -0.86836 D68 -0.12778 -0.00027 0.00000 0.06002 0.06005 -0.06773 D69 -1.96210 0.00027 0.00000 0.05986 0.05946 -1.90264 D70 1.65207 0.00025 0.00000 0.07054 0.07008 1.72215 D71 1.81000 -0.00036 0.00000 0.01073 0.01115 1.82114 D72 -0.02431 0.00018 0.00000 0.01057 0.01055 -0.01376 D73 -2.69333 0.00016 0.00000 0.02126 0.02117 -2.67216 D74 -1.84737 -0.00034 0.00000 0.02028 0.02094 -1.82643 D75 2.60150 0.00020 0.00000 0.02013 0.02035 2.62185 D76 -0.06752 0.00018 0.00000 0.03081 0.03097 -0.03655 D77 1.97898 -0.00051 0.00000 -0.01617 -0.01615 1.96283 D78 -1.20516 0.00017 0.00000 0.01716 0.01723 -1.18793 D79 0.00697 -0.00002 0.00000 0.00050 0.00058 0.00755 D80 3.10602 0.00065 0.00000 0.03384 0.03396 3.13998 D81 -2.66287 -0.00020 0.00000 -0.00336 -0.00359 -2.66646 D82 0.43618 0.00048 0.00000 0.02997 0.02979 0.46597 D83 -0.75547 0.00093 0.00000 0.02979 0.03087 -0.72460 D84 1.14006 0.00076 0.00000 0.05538 0.05547 1.19553 D85 -2.57487 0.00043 0.00000 0.06253 0.06283 -2.51204 D86 -1.91669 -0.00008 0.00000 -0.01965 -0.01924 -1.93593 D87 1.21890 0.00025 0.00000 -0.00363 -0.00334 1.21556 D88 0.03397 -0.00022 0.00000 -0.01805 -0.01820 0.01576 D89 -3.11363 0.00010 0.00000 -0.00203 -0.00230 -3.11593 D90 2.72712 -0.00010 0.00000 -0.02354 -0.02317 2.70395 D91 -0.42048 0.00023 0.00000 -0.00752 -0.00726 -0.42775 D92 0.59527 -0.00014 0.00000 0.03033 0.02895 0.62421 D93 -1.34881 -0.00054 0.00000 0.02254 0.02200 -1.32681 D94 2.32615 -0.00038 0.00000 0.03335 0.03256 2.35871 D95 -0.02949 0.00023 0.00000 0.01836 0.01853 -0.01096 D96 3.11688 -0.00004 0.00000 0.00557 0.00592 3.12280 D97 0.01439 -0.00014 0.00000 -0.01193 -0.01205 0.00234 D98 -3.09331 -0.00073 0.00000 -0.03870 -0.03869 -3.13200 D99 0.50530 -0.00023 0.00000 -0.05619 -0.05643 0.44887 D100 -0.20076 -0.00029 0.00000 -0.05133 -0.05079 -0.25155 Item Value Threshold Converged? Maximum Force 0.004802 0.000450 NO RMS Force 0.000967 0.000300 NO Maximum Displacement 0.160771 0.001800 NO RMS Displacement 0.034193 0.001200 NO Predicted change in Energy=-7.558565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.374502 -0.740031 -0.601378 2 6 0 2.382595 0.783788 -0.548919 3 6 0 1.283065 1.351857 0.280089 4 6 0 0.867406 0.676900 1.424846 5 6 0 0.894338 -0.719439 1.414319 6 6 0 1.324510 -1.361922 0.254365 7 6 0 -0.326804 -0.733490 -0.989562 8 6 0 -0.300677 0.674484 -1.030983 9 6 0 -1.463959 1.156087 -0.236018 10 6 0 -1.497676 -1.119015 -0.151091 11 8 0 -2.156735 0.046269 0.286107 12 8 0 -1.983539 -2.178369 0.209725 13 8 0 -1.923497 2.253070 0.035946 14 1 0 3.370675 -1.127793 -0.248130 15 1 0 2.258358 -1.084238 -1.663787 16 1 0 3.355204 1.134136 -0.101853 17 1 0 2.342247 1.205742 -1.588081 18 1 0 1.104882 2.435313 0.185647 19 1 0 0.378883 1.216273 2.250126 20 1 0 0.437641 -1.289977 2.237287 21 1 0 1.196754 -2.451675 0.148030 22 1 0 0.041215 -1.412888 -1.763229 23 1 0 0.122237 1.285435 -1.832406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524744 0.000000 3 C 2.518773 1.489605 0.000000 4 C 2.895620 2.490576 1.392411 0.000000 5 C 2.500869 2.885984 2.393294 1.396639 0.000000 6 C 1.490479 2.523664 2.714218 2.394946 1.394032 7 C 2.729063 3.136422 2.924443 3.040510 2.696299 8 C 3.056468 2.728421 2.164712 2.719470 3.057872 9 C 4.296805 3.877175 2.801933 2.902301 3.435517 10 C 3.916650 4.339980 3.744815 3.361919 2.886503 11 O 4.683803 4.674048 3.679242 3.292393 3.341889 12 O 4.660390 5.330389 4.810213 4.213902 3.444082 13 O 5.276138 4.587296 3.339734 3.493206 4.321564 14 H 1.125835 2.172768 3.284174 3.510288 3.010438 15 H 1.122800 2.178965 3.265641 3.817854 3.386498 16 H 2.173432 1.126312 2.118264 2.954490 3.433713 17 H 2.181893 1.122288 2.152505 3.395962 3.849308 18 H 3.509153 2.213520 1.102064 2.164261 3.392113 19 H 3.992580 3.469374 2.171859 1.100302 2.170541 20 H 3.480214 3.980740 3.394798 2.171028 1.100618 21 H 2.208716 3.515704 3.806803 3.395101 2.166930 22 H 2.692000 3.432491 3.655292 3.900465 3.362366 23 H 3.269655 2.647302 2.411341 3.396362 3.893184 6 7 8 9 10 6 C 0.000000 7 C 2.160815 0.000000 8 C 2.905219 1.408826 0.000000 9 C 3.788985 2.330547 1.489005 0.000000 10 C 2.861491 1.490839 2.328874 2.276937 0.000000 11 O 3.755407 2.363049 2.361002 1.408634 1.408328 12 O 3.407605 2.504144 3.536970 3.404005 1.220034 13 O 4.864712 3.538451 2.502762 1.220045 3.404007 14 H 2.119931 3.791642 4.164119 5.346956 4.869326 15 H 2.151392 2.694563 3.168943 4.573098 4.049351 16 H 3.237424 4.222942 3.800003 4.821080 5.350659 17 H 3.320135 3.353011 2.752751 4.039523 4.713220 18 H 3.804202 3.670444 2.560528 2.900546 4.418139 19 H 3.394755 3.846446 3.394262 3.095254 3.839386 20 H 2.173406 3.362529 3.884045 3.964410 3.078802 21 H 1.102357 2.562714 3.661316 4.499203 3.020829 22 H 2.391679 1.093426 2.238347 3.346275 2.248007 23 H 3.578907 2.233402 1.092884 2.254152 3.351465 11 12 13 14 15 11 O 0.000000 12 O 2.232677 0.000000 13 O 2.233148 4.435252 0.000000 14 H 5.675923 5.475487 6.288019 0.000000 15 H 4.957134 4.764542 5.613789 1.800898 0.000000 16 H 5.631647 6.290624 5.397748 2.266707 2.926413 17 H 5.009771 5.778992 4.683047 2.880715 2.292767 18 H 4.044227 5.552026 3.037549 4.244727 4.139825 19 H 3.414036 4.611710 3.358347 4.548268 4.913603 20 H 3.510476 3.280603 4.793125 3.847894 4.309955 21 H 4.183859 3.192611 5.646516 2.575954 2.505907 22 H 3.340644 2.928846 4.531707 3.669075 2.243574 23 H 3.349230 4.539002 2.934635 4.345797 3.194808 16 17 18 19 20 16 H 0.000000 17 H 1.800023 0.000000 18 H 2.615275 2.487775 0.000000 19 H 3.794343 4.311234 2.505037 0.000000 20 H 4.456464 4.948694 4.304907 2.506971 0.000000 21 H 4.192778 4.207486 4.887996 4.305991 2.508144 22 H 4.497780 3.490366 4.442765 4.809732 4.021988 23 H 3.670119 2.234836 2.521973 4.091175 4.826450 21 22 23 21 H 0.000000 22 H 2.463181 0.000000 23 H 4.363795 2.700426 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.402754 0.712905 -0.566866 2 6 0 -2.399643 -0.808188 -0.461465 3 6 0 -1.273460 -1.341138 0.354990 4 6 0 -0.829834 -0.624531 1.463357 5 6 0 -0.865954 0.770431 1.405261 6 6 0 -1.332916 1.369840 0.236509 7 6 0 0.286452 0.707414 -1.031544 8 6 0 0.268137 -0.701270 -1.023425 9 6 0 1.456529 -1.148649 -0.245793 10 6 0 1.478136 1.128180 -0.240690 11 8 0 2.156737 -0.017621 0.217602 12 8 0 1.967268 2.202048 0.069212 13 8 0 1.930574 -2.233013 0.050763 14 1 0 -3.390966 1.107351 -0.198962 15 1 0 -2.318964 1.020560 -1.643438 16 1 0 -3.356937 -1.148003 0.025046 17 1 0 -2.386074 -1.265818 -1.486121 18 1 0 -1.091123 -2.426249 0.293072 19 1 0 -0.314689 -1.132224 2.292537 20 1 0 -0.389762 1.371709 2.194607 21 1 0 -1.215174 2.455906 0.088901 22 1 0 -0.107669 1.357490 -1.817450 23 1 0 -0.173418 -1.342004 -1.790813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585592 0.8578160 0.6511418 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 468.6345882481 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.011484 -0.000971 0.001505 Ang= -1.33 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) = -0.513662176651E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225664 0.001119159 -0.000243241 2 6 0.000300009 -0.001173390 -0.000410803 3 6 0.000230207 0.000596343 -0.000489749 4 6 -0.000740935 -0.000119700 0.000599594 5 6 0.000549100 -0.000958781 -0.000668683 6 6 -0.000817885 0.000497857 0.000776464 7 6 -0.000196775 0.000137784 0.000296253 8 6 -0.000443816 -0.000378876 0.000425963 9 6 0.000597898 -0.000325512 -0.000656414 10 6 0.000661442 -0.000026643 -0.000249786 11 8 0.000532606 -0.000150597 -0.000247992 12 8 -0.000418611 -0.001246167 0.000118541 13 8 -0.000359609 0.001501230 0.000290264 14 1 0.000163586 0.000348761 -0.000003352 15 1 -0.000020934 -0.000013660 0.000168175 16 1 0.000065323 -0.000316714 -0.000060235 17 1 -0.000114595 -0.000409905 -0.000045232 18 1 0.000076918 0.000231039 -0.000242783 19 1 -0.000075242 0.000159558 0.000233501 20 1 -0.000019183 -0.000127627 -0.000106643 21 1 -0.000211607 0.000009117 0.000149245 22 1 0.000259578 0.000468426 0.000084393 23 1 -0.000243139 0.000178299 0.000282519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001501230 RMS 0.000475931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001549958 RMS 0.000281127 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 6 11 12 13 15 16 18 19 20 21 22 24 25 28 29 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05938 0.00071 0.00229 0.00627 0.00848 Eigenvalues --- 0.01146 0.01657 0.01711 0.01945 0.02023 Eigenvalues --- 0.02235 0.02832 0.02963 0.03254 0.03476 Eigenvalues --- 0.03587 0.03793 0.04347 0.04393 0.04492 Eigenvalues --- 0.04796 0.05527 0.06097 0.06704 0.06965 Eigenvalues --- 0.07208 0.07316 0.07984 0.08755 0.09092 Eigenvalues --- 0.09224 0.10789 0.11356 0.14085 0.15730 Eigenvalues --- 0.15835 0.17806 0.21393 0.21559 0.24071 Eigenvalues --- 0.24692 0.24999 0.30250 0.30451 0.31036 Eigenvalues --- 0.31444 0.32575 0.32744 0.32863 0.33007 Eigenvalues --- 0.33377 0.33471 0.34741 0.34784 0.36090 Eigenvalues --- 0.39146 0.43702 0.44728 0.48626 0.58541 Eigenvalues --- 0.64740 0.99595 1.068361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D75 D73 D82 1 0.54097 0.53726 0.13499 -0.13280 -0.12983 R17 R13 R8 D91 D35 1 -0.12803 -0.12545 -0.12170 0.12151 0.11769 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.06588 0.00236 -0.00015 -0.05938 2 R2 -0.04293 -0.02286 -0.00055 0.00071 3 R3 0.05506 0.00782 -0.00035 0.00229 4 R4 0.05373 0.00782 0.00005 0.00627 5 R5 -0.04339 -0.02465 -0.00004 0.00848 6 R6 0.05596 0.00696 0.00008 0.01146 7 R7 0.05367 0.00526 -0.00002 0.01657 8 R8 0.01807 -0.12170 0.00004 0.01711 9 R9 -0.29683 0.53726 -0.00003 0.01945 10 R10 0.03163 -0.00178 -0.00018 0.02023 11 R11 -0.02297 0.11684 -0.00005 0.02235 12 R12 0.02654 0.00291 0.00011 0.02832 13 R13 0.01909 -0.12545 0.00008 0.02963 14 R14 0.02713 0.00274 -0.00010 0.03254 15 R15 -0.30465 0.54097 -0.00002 0.03476 16 R16 0.03218 -0.00154 -0.00008 0.03587 17 R17 0.04782 -0.12803 0.00007 0.03793 18 R18 0.02513 0.00559 0.00003 0.04347 19 R19 0.02779 -0.00605 -0.00004 0.04393 20 R20 0.02131 0.00690 0.00006 0.04492 21 R21 0.02611 -0.00338 -0.00011 0.04796 22 R22 0.01819 -0.00405 -0.00003 0.05527 23 R23 0.03678 -0.00469 -0.00007 0.06097 24 R24 0.01773 -0.00380 0.00014 0.06704 25 R25 0.03676 -0.00467 0.00001 0.06965 26 R26 -0.18350 0.04240 -0.00029 0.07208 27 R27 -0.20033 0.04839 0.00007 0.07316 28 A1 0.01304 0.01557 -0.00001 0.07984 29 A2 -0.00153 -0.01161 -0.00040 0.08755 30 A3 -0.02367 0.00326 -0.00016 0.09092 31 A4 0.00982 -0.02333 0.00006 0.09224 32 A5 -0.01233 0.01090 -0.00001 0.10789 33 A6 0.01597 0.00367 -0.00007 0.11356 34 A7 0.00514 0.02111 0.00014 0.14085 35 A8 -0.00051 -0.01468 0.00004 0.15730 36 A9 -0.01908 0.00078 -0.00023 0.15835 37 A10 0.00914 -0.02605 0.00002 0.17806 38 A11 -0.00676 0.00990 -0.00014 0.21393 39 A12 0.01357 0.00712 0.00042 0.21559 40 A13 -0.01174 0.02552 0.00018 0.24071 41 A14 0.02187 -0.05972 -0.00145 0.24692 42 A15 -0.00213 -0.00112 -0.00003 0.24999 43 A16 -0.01727 -0.02991 0.00079 0.30250 44 A17 0.01105 0.02444 0.00052 0.30451 45 A18 0.00291 -0.03449 0.00004 0.31036 46 A19 -0.00832 0.01621 -0.00128 0.31444 47 A20 0.00887 0.01567 0.00000 0.32575 48 A21 0.01450 -0.03171 0.00006 0.32744 49 A22 -0.01008 0.01745 -0.00008 0.32863 50 A23 0.01584 -0.03147 -0.00024 0.33007 51 A24 0.00947 0.01498 0.00001 0.33377 52 A25 0.00027 0.02521 0.00035 0.33471 53 A26 0.02590 -0.06337 0.00027 0.34741 54 A27 -0.01296 -0.00246 -0.00001 0.34784 55 A28 -0.03727 -0.03092 0.00129 0.36090 56 A29 0.01386 0.02402 0.00020 0.39146 57 A30 0.00956 -0.02784 -0.00020 0.43702 58 A31 0.00190 -0.01178 0.00003 0.44728 59 A32 0.08672 -0.02447 -0.00152 0.48626 60 A33 -0.00415 -0.08496 -0.00035 0.58541 61 A34 -0.01711 0.01806 0.00002 0.64740 62 A35 -0.01905 0.03031 -0.00017 0.99595 63 A36 -0.00260 0.01572 0.00199 1.06836 64 A37 0.01665 -0.01900 0.000001000.00000 65 A38 0.02985 -0.02209 0.000001000.00000 66 A39 0.01490 -0.08342 0.000001000.00000 67 A40 -0.01110 0.01621 0.000001000.00000 68 A41 -0.02765 0.03568 0.000001000.00000 69 A42 0.01040 0.01130 0.000001000.00000 70 A43 0.02777 -0.00836 0.000001000.00000 71 A44 0.07473 0.00868 0.000001000.00000 72 A45 -0.10266 -0.00036 0.000001000.00000 73 A46 0.02917 -0.00922 0.000001000.00000 74 A47 0.07382 0.00978 0.000001000.00000 75 A48 -0.10314 -0.00067 0.000001000.00000 76 A49 -0.02767 -0.01645 0.000001000.00000 77 A50 -0.01396 0.05886 0.000001000.00000 78 A51 -0.05149 0.05872 0.000001000.00000 79 A52 -0.03612 0.05892 0.000001000.00000 80 A53 0.04066 0.06254 0.000001000.00000 81 D1 -0.06514 -0.00041 0.000001000.00000 82 D2 -0.05060 -0.02995 0.000001000.00000 83 D3 -0.04540 -0.02944 0.000001000.00000 84 D4 -0.08507 0.02729 0.000001000.00000 85 D5 -0.07053 -0.00225 0.000001000.00000 86 D6 -0.06533 -0.00175 0.000001000.00000 87 D7 -0.09000 0.02769 0.000001000.00000 88 D8 -0.07546 -0.00185 0.000001000.00000 89 D9 -0.07026 -0.00135 0.000001000.00000 90 D10 0.03985 0.11057 0.000001000.00000 91 D11 0.01191 0.04073 0.000001000.00000 92 D12 0.03362 -0.02389 0.000001000.00000 93 D13 0.05296 0.08944 0.000001000.00000 94 D14 0.02501 0.01960 0.000001000.00000 95 D15 0.04673 -0.04502 0.000001000.00000 96 D16 0.07089 0.08657 0.000001000.00000 97 D17 0.04294 0.01673 0.000001000.00000 98 D18 0.06466 -0.04790 0.000001000.00000 99 D19 -0.09536 0.02954 0.000001000.00000 100 D20 -0.10423 0.05948 0.000001000.00000 101 D21 -0.09012 0.03951 0.000001000.00000 102 D22 0.05852 -0.11095 0.000001000.00000 103 D23 0.06800 -0.04562 0.000001000.00000 104 D24 0.05359 0.02506 0.000001000.00000 105 D25 0.04970 -0.08773 0.000001000.00000 106 D26 0.05917 -0.02240 0.000001000.00000 107 D27 0.04477 0.04828 0.000001000.00000 108 D28 0.03205 -0.08685 0.000001000.00000 109 D29 0.04153 -0.02152 0.000001000.00000 110 D30 0.02712 0.04916 0.000001000.00000 111 D31 -0.03114 -0.02513 0.000001000.00000 112 D32 -0.01922 -0.05987 0.000001000.00000 113 D33 -0.03407 -0.03809 0.000001000.00000 114 D34 -0.01360 0.11565 0.000001000.00000 115 D35 -0.11420 0.11769 0.000001000.00000 116 D36 -0.00097 0.03363 0.000001000.00000 117 D37 -0.10157 0.03567 0.000001000.00000 118 D38 -0.00528 -0.01925 0.000001000.00000 119 D39 -0.10588 -0.01721 0.000001000.00000 120 D40 0.02977 0.01296 0.000001000.00000 121 D41 0.03450 0.01628 0.000001000.00000 122 D42 0.04970 0.01233 0.000001000.00000 123 D43 0.04043 0.00397 0.000001000.00000 124 D44 0.04516 0.00728 0.000001000.00000 125 D45 0.06035 0.00334 0.000001000.00000 126 D46 0.03247 -0.00593 0.000001000.00000 127 D47 0.03720 -0.00262 0.000001000.00000 128 D48 0.05239 -0.00657 0.000001000.00000 129 D49 -0.00976 0.00110 0.000001000.00000 130 D50 -0.11232 -0.00685 0.000001000.00000 131 D51 0.08978 0.00386 0.000001000.00000 132 D52 -0.01278 -0.00409 0.000001000.00000 133 D53 -0.00629 -0.11749 0.000001000.00000 134 D54 -0.01413 -0.02945 0.000001000.00000 135 D55 -0.00579 0.01659 0.000001000.00000 136 D56 0.09737 -0.11414 0.000001000.00000 137 D57 0.08953 -0.02611 0.000001000.00000 138 D58 0.09787 0.01994 0.000001000.00000 139 D59 0.07725 -0.00400 0.000001000.00000 140 D60 0.05962 -0.00972 0.000001000.00000 141 D61 0.05583 -0.00503 0.000001000.00000 142 D62 0.07595 0.00507 0.000001000.00000 143 D63 0.05833 -0.00065 0.000001000.00000 144 D64 0.05453 0.00404 0.000001000.00000 145 D65 0.08351 0.01648 0.000001000.00000 146 D66 0.06588 0.01076 0.000001000.00000 147 D67 0.06209 0.01544 0.000001000.00000 148 D68 -0.06932 0.00098 0.000001000.00000 149 D69 -0.10505 0.02678 0.000001000.00000 150 D70 -0.04956 -0.10791 0.000001000.00000 151 D71 0.02197 -0.02391 0.000001000.00000 152 D72 -0.01376 0.00189 0.000001000.00000 153 D73 0.04173 -0.13280 0.000001000.00000 154 D74 -0.05674 0.10919 0.000001000.00000 155 D75 -0.09247 0.13499 0.000001000.00000 156 D76 -0.03698 0.00030 0.000001000.00000 157 D77 0.14493 -0.00186 0.000001000.00000 158 D78 0.12360 -0.01862 0.000001000.00000 159 D79 0.11323 0.01491 0.000001000.00000 160 D80 0.09189 -0.00185 0.000001000.00000 161 D81 0.19130 -0.11308 0.000001000.00000 162 D82 0.16996 -0.12983 0.000001000.00000 163 D83 -0.07841 0.01540 0.000001000.00000 164 D84 -0.08373 -0.05815 0.000001000.00000 165 D85 -0.17631 0.09215 0.000001000.00000 166 D86 -0.11593 0.00652 0.000001000.00000 167 D87 -0.09461 0.01171 0.000001000.00000 168 D88 -0.08939 -0.01809 0.000001000.00000 169 D89 -0.06808 -0.01290 0.000001000.00000 170 D90 -0.15373 0.11633 0.000001000.00000 171 D91 -0.13242 0.12151 0.000001000.00000 172 D92 -0.02581 -0.01551 0.000001000.00000 173 D93 -0.05085 0.06347 0.000001000.00000 174 D94 0.01892 -0.09070 0.000001000.00000 175 D95 0.16025 0.02769 0.000001000.00000 176 D96 0.14437 0.02366 0.000001000.00000 177 D97 -0.16926 -0.02611 0.000001000.00000 178 D98 -0.15327 -0.01292 0.000001000.00000 179 D99 0.10347 0.05924 0.000001000.00000 180 D100 0.09062 -0.04617 0.000001000.00000 RFO step: Lambda0=3.636431921D-07 Lambda=-3.71721860D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04715668 RMS(Int)= 0.00172399 Iteration 2 RMS(Cart)= 0.00185831 RMS(Int)= 0.00061966 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00061966 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88135 -0.00145 0.00000 -0.00886 -0.00957 2.87178 R2 2.81660 0.00055 0.00000 -0.00056 -0.00021 2.81639 R3 2.12752 0.00002 0.00000 0.00021 0.00021 2.12773 R4 2.12178 -0.00017 0.00000 -0.00091 -0.00071 2.12108 R5 2.81495 0.00041 0.00000 0.00301 0.00299 2.81794 R6 2.12842 -0.00007 0.00000 -0.00050 -0.00050 2.12792 R7 2.12082 -0.00011 0.00000 0.00016 0.00050 2.12132 R8 2.63127 0.00099 0.00000 0.00261 0.00289 2.63416 R9 4.09071 -0.00020 0.00000 -0.00498 -0.00562 4.08510 R10 2.08260 0.00024 0.00000 0.00107 0.00107 2.08367 R11 2.63926 0.00054 0.00000 0.00358 0.00431 2.64357 R12 2.07927 0.00029 0.00000 0.00148 0.00148 2.08075 R13 2.63434 -0.00088 0.00000 -0.00541 -0.00501 2.62933 R14 2.07987 -0.00001 0.00000 0.00020 0.00020 2.08007 R15 4.08335 -0.00025 0.00000 0.00442 0.00347 4.08682 R16 2.08315 0.00000 0.00000 -0.00007 -0.00007 2.08308 R17 2.66229 -0.00001 0.00000 -0.00047 -0.00028 2.66202 R18 2.81728 -0.00047 0.00000 -0.00623 -0.00619 2.81108 R19 2.06628 -0.00027 0.00000 -0.00169 -0.00141 2.06486 R20 2.81381 -0.00047 0.00000 -0.00192 -0.00184 2.81197 R21 2.06525 -0.00020 0.00000 -0.00028 -0.00022 2.06504 R22 2.66193 0.00054 0.00000 0.00194 0.00179 2.66373 R23 2.30555 0.00155 0.00000 0.00280 0.00280 2.30835 R24 2.66136 0.00037 0.00000 0.00231 0.00214 2.66349 R25 2.30553 0.00128 0.00000 0.00251 0.00251 2.30804 R26 4.23974 -0.00015 0.00000 -0.08350 -0.08334 4.15640 R27 4.22323 0.00009 0.00000 0.01189 0.01222 4.23545 A1 1.98338 0.00021 0.00000 -0.00087 -0.00125 1.98212 A2 1.90575 -0.00022 0.00000 -0.00335 -0.00292 1.90283 A3 1.91716 -0.00015 0.00000 0.00096 0.00019 1.91735 A4 1.87494 0.00013 0.00000 0.00403 0.00403 1.87897 A5 1.92035 -0.00003 0.00000 -0.00092 -0.00052 1.91983 A6 1.85754 0.00006 0.00000 0.00024 0.00064 1.85818 A7 1.97834 0.00013 0.00000 0.00635 0.00595 1.98429 A8 1.90616 -0.00024 0.00000 -0.00563 -0.00529 1.90087 A9 1.92165 -0.00007 0.00000 -0.00441 -0.00473 1.91692 A10 1.87327 0.00015 0.00000 0.00195 0.00207 1.87534 A11 1.92345 -0.00008 0.00000 -0.00141 -0.00140 1.92205 A12 1.85628 0.00012 0.00000 0.00308 0.00338 1.85967 A13 2.08637 -0.00007 0.00000 0.00668 0.00668 2.09305 A14 1.65453 -0.00001 0.00000 0.00294 0.00164 1.65617 A15 2.03372 -0.00002 0.00000 -0.00560 -0.00566 2.02806 A16 1.69900 -0.00013 0.00000 -0.01461 -0.01412 1.68488 A17 2.09295 0.00014 0.00000 0.00312 0.00326 2.09621 A18 1.70868 0.00001 0.00000 0.00140 0.00187 1.71054 A19 2.06313 -0.00040 0.00000 -0.00132 -0.00172 2.06141 A20 2.10780 0.00018 0.00000 -0.00014 0.00006 2.10786 A21 2.09938 0.00023 0.00000 0.00240 0.00253 2.10191 A22 2.06349 0.00006 0.00000 0.00102 0.00075 2.06425 A23 2.09975 0.00014 0.00000 0.00062 0.00070 2.10045 A24 2.10751 -0.00019 0.00000 -0.00231 -0.00218 2.10532 A25 2.09765 0.00016 0.00000 -0.00206 -0.00208 2.09557 A26 1.65740 -0.00009 0.00000 -0.01032 -0.01167 1.64573 A27 2.02498 0.00002 0.00000 0.00511 0.00525 2.03024 A28 1.68017 0.00011 0.00000 0.01251 0.01308 1.69325 A29 2.09453 -0.00018 0.00000 -0.00272 -0.00266 2.09187 A30 1.71470 -0.00002 0.00000 -0.00358 -0.00326 1.71145 A31 1.86859 0.00003 0.00000 0.01055 0.00912 1.87770 A32 1.77340 -0.00023 0.00000 -0.03451 -0.03313 1.74027 A33 1.54020 0.00010 0.00000 0.01119 0.01089 1.55109 A34 1.86454 0.00040 0.00000 0.00511 0.00501 1.86955 A35 2.20673 -0.00026 0.00000 -0.00880 -0.00800 2.19873 A36 2.09625 -0.00013 0.00000 0.00845 0.00803 2.10427 A37 1.88440 -0.00003 0.00000 -0.00565 -0.00698 1.87742 A38 1.71834 -0.00005 0.00000 0.03403 0.03529 1.75363 A39 1.55689 0.00001 0.00000 -0.01624 -0.01660 1.54029 A40 1.86822 0.00032 0.00000 0.00032 0.00011 1.86833 A41 2.19867 -0.00014 0.00000 0.00382 0.00435 2.20302 A42 2.10949 -0.00015 0.00000 -0.00852 -0.00859 2.10090 A43 1.90423 -0.00065 0.00000 -0.00456 -0.00440 1.89983 A44 2.35194 0.00005 0.00000 0.00103 0.00095 2.35288 A45 2.02699 0.00060 0.00000 0.00354 0.00346 2.03045 A46 1.90515 -0.00065 0.00000 -0.00573 -0.00563 1.89952 A47 2.35130 0.00002 0.00000 0.00169 0.00164 2.35293 A48 2.02670 0.00063 0.00000 0.00402 0.00398 2.03068 A49 1.88250 0.00058 0.00000 0.00509 0.00498 1.88749 A50 1.76101 0.00003 0.00000 -0.00123 -0.00333 1.75768 A51 1.72172 0.00002 0.00000 0.01855 0.01658 1.73830 A52 1.78261 0.00009 0.00000 0.05256 0.05075 1.83336 A53 1.85907 -0.00001 0.00000 -0.03508 -0.03751 1.82157 D1 -0.06419 0.00002 0.00000 0.05717 0.05713 -0.00706 D2 2.02335 0.00012 0.00000 0.05983 0.05991 2.08326 D3 -2.22770 0.00008 0.00000 0.05775 0.05825 -2.16945 D4 -2.15685 -0.00012 0.00000 0.05497 0.05488 -2.10197 D5 -0.06931 -0.00002 0.00000 0.05763 0.05766 -0.01165 D6 1.96283 -0.00006 0.00000 0.05555 0.05600 2.01883 D7 2.09548 0.00002 0.00000 0.05607 0.05568 2.15115 D8 -2.10016 0.00012 0.00000 0.05873 0.05846 -2.04171 D9 -0.06803 0.00008 0.00000 0.05665 0.05680 -0.01123 D10 -0.51485 -0.00011 0.00000 -0.03968 -0.03956 -0.55440 D11 1.23415 -0.00001 0.00000 -0.03166 -0.03168 1.20247 D12 3.00893 -0.00008 0.00000 -0.04006 -0.04044 2.96849 D13 1.59519 -0.00017 0.00000 -0.04163 -0.04121 1.55398 D14 -2.93900 -0.00007 0.00000 -0.03361 -0.03334 -2.97234 D15 -1.16422 -0.00013 0.00000 -0.04201 -0.04210 -1.20632 D16 -2.67278 -0.00004 0.00000 -0.03960 -0.03849 -2.71127 D17 -0.92379 0.00006 0.00000 -0.03158 -0.03061 -0.95440 D18 0.85100 -0.00001 0.00000 -0.03998 -0.03938 0.81162 D19 -1.66728 -0.00013 0.00000 0.06521 0.06638 -1.60090 D20 0.52875 0.00001 0.00000 0.06413 0.06454 0.59329 D21 2.55494 0.00018 0.00000 0.06855 0.06938 2.62432 D22 0.61335 -0.00016 0.00000 -0.05033 -0.05037 0.56298 D23 -1.15373 0.00001 0.00000 -0.03636 -0.03616 -1.18989 D24 -2.92185 0.00001 0.00000 -0.03846 -0.03808 -2.95992 D25 -1.49289 -0.00004 0.00000 -0.04855 -0.04886 -1.54176 D26 3.02320 0.00013 0.00000 -0.03458 -0.03465 2.98855 D27 1.25509 0.00014 0.00000 -0.03668 -0.03657 1.21852 D28 2.77588 -0.00022 0.00000 -0.05255 -0.05330 2.72258 D29 1.00879 -0.00005 0.00000 -0.03858 -0.03909 0.96970 D30 -0.75932 -0.00004 0.00000 -0.04067 -0.04101 -0.80033 D31 1.54379 0.00016 0.00000 0.06996 0.06916 1.61295 D32 -0.65120 0.00010 0.00000 0.06598 0.06591 -0.58529 D33 -2.67629 -0.00009 0.00000 0.06269 0.06230 -2.61399 D34 -0.60005 0.00021 0.00000 0.01828 0.01846 -0.58158 D35 2.71279 0.00010 0.00000 0.01187 0.01233 2.72512 D36 1.14156 0.00010 0.00000 0.01453 0.01338 1.15494 D37 -1.82879 0.00000 0.00000 0.00811 0.00725 -1.82154 D38 2.94861 0.00007 0.00000 0.00793 0.00766 2.95627 D39 -0.02174 -0.00004 0.00000 0.00151 0.00153 -0.02021 D40 1.16191 -0.00025 0.00000 -0.07145 -0.07100 1.09091 D41 3.10062 0.00007 0.00000 -0.05893 -0.05855 3.04207 D42 -1.06886 -0.00009 0.00000 -0.06775 -0.06769 -1.13655 D43 -0.94370 -0.00015 0.00000 -0.07634 -0.07573 -1.01943 D44 0.99501 0.00017 0.00000 -0.06382 -0.06328 0.93173 D45 3.10872 0.00001 0.00000 -0.07264 -0.07242 3.03630 D46 -3.06789 -0.00027 0.00000 -0.07636 -0.07615 3.13914 D47 -1.12918 0.00005 0.00000 -0.06384 -0.06370 -1.19288 D48 0.98453 -0.00011 0.00000 -0.07266 -0.07284 0.91169 D49 -0.00981 -0.00004 0.00000 0.00566 0.00554 -0.00427 D50 -2.98389 -0.00003 0.00000 0.01034 0.01059 -2.97330 D51 2.96140 0.00006 0.00000 0.01178 0.01140 2.97280 D52 -0.01268 0.00007 0.00000 0.01647 0.01645 0.00377 D53 0.57990 -0.00006 0.00000 0.00582 0.00563 0.58553 D54 -1.15619 -0.00005 0.00000 0.01077 0.01186 -1.14434 D55 -2.95908 -0.00004 0.00000 0.00792 0.00828 -2.95080 D56 -2.72999 -0.00003 0.00000 0.00140 0.00086 -2.72912 D57 1.81711 -0.00002 0.00000 0.00635 0.00709 1.82419 D58 0.01422 -0.00001 0.00000 0.00350 0.00351 0.01773 D59 -1.05191 0.00007 0.00000 -0.07114 -0.07134 -1.12324 D60 -3.00412 -0.00028 0.00000 -0.06614 -0.06621 -3.07033 D61 1.17769 -0.00015 0.00000 -0.07433 -0.07390 1.10379 D62 1.06256 0.00024 0.00000 -0.07300 -0.07347 0.98909 D63 -0.88966 -0.00011 0.00000 -0.06801 -0.06834 -0.95800 D64 -2.99103 0.00001 0.00000 -0.07620 -0.07603 -3.06706 D65 -3.09796 0.00007 0.00000 -0.07362 -0.07381 3.11142 D66 1.23301 -0.00028 0.00000 -0.06863 -0.06868 1.16433 D67 -0.86836 -0.00016 0.00000 -0.07681 -0.07637 -0.94473 D68 -0.06773 0.00015 0.00000 0.08442 0.08437 0.01664 D69 -1.90264 0.00009 0.00000 0.04823 0.04739 -1.85525 D70 1.72215 0.00006 0.00000 0.06008 0.05875 1.78090 D71 1.82114 0.00008 0.00000 0.05211 0.05293 1.87408 D72 -0.01376 0.00002 0.00000 0.01593 0.01595 0.00219 D73 -2.67216 -0.00001 0.00000 0.02777 0.02731 -2.64485 D74 -1.82643 0.00011 0.00000 0.06506 0.06630 -1.76013 D75 2.62185 0.00005 0.00000 0.02887 0.02932 2.65117 D76 -0.03655 0.00002 0.00000 0.04072 0.04068 0.00413 D77 1.96283 0.00003 0.00000 -0.01651 -0.01728 1.94554 D78 -1.18793 -0.00003 0.00000 -0.01897 -0.01950 -1.20743 D79 0.00755 -0.00004 0.00000 -0.01575 -0.01548 -0.00793 D80 3.13998 -0.00010 0.00000 -0.01821 -0.01770 3.12228 D81 -2.66646 -0.00001 0.00000 -0.02179 -0.02247 -2.68893 D82 0.46597 -0.00007 0.00000 -0.02425 -0.02469 0.44128 D83 -0.72460 -0.00003 0.00000 0.05059 0.05274 -0.67186 D84 1.19553 0.00002 0.00000 0.07053 0.07070 1.26623 D85 -2.51204 0.00018 0.00000 0.08324 0.08406 -2.42799 D86 -1.93593 -0.00003 0.00000 -0.01858 -0.01800 -1.95394 D87 1.21556 -0.00008 0.00000 -0.02056 -0.02017 1.19539 D88 0.01576 0.00000 0.00000 -0.01135 -0.01153 0.00424 D89 -3.11593 -0.00004 0.00000 -0.01333 -0.01369 -3.12962 D90 2.70395 0.00002 0.00000 -0.01852 -0.01796 2.68599 D91 -0.42775 -0.00002 0.00000 -0.02050 -0.02013 -0.44788 D92 0.62421 0.00014 0.00000 0.06486 0.06300 0.68721 D93 -1.32681 0.00021 0.00000 0.08357 0.08354 -1.24327 D94 2.35871 0.00007 0.00000 0.09409 0.09347 2.45218 D95 -0.01096 -0.00003 0.00000 0.00137 0.00173 -0.00923 D96 3.12280 0.00000 0.00000 0.00294 0.00344 3.12624 D97 0.00234 0.00005 0.00000 0.00865 0.00825 0.01059 D98 -3.13200 0.00009 0.00000 0.01060 0.01001 -3.12199 D99 0.44887 -0.00014 0.00000 -0.10767 -0.10824 0.34063 D100 -0.25155 -0.00010 0.00000 -0.11596 -0.11562 -0.36717 Item Value Threshold Converged? Maximum Force 0.001550 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.207538 0.001800 NO RMS Displacement 0.047158 0.001200 NO Predicted change in Energy=-2.321111D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.372162 -0.764271 -0.575100 2 6 0 2.379719 0.755389 -0.577040 3 6 0 1.308741 1.360976 0.265527 4 6 0 0.880036 0.708407 1.420269 5 6 0 0.879211 -0.690502 1.425074 6 6 0 1.300801 -1.353750 0.276897 7 6 0 -0.308555 -0.700385 -1.011568 8 6 0 -0.315199 0.708253 -1.003287 9 6 0 -1.484245 1.134185 -0.187109 10 6 0 -1.474451 -1.148482 -0.203647 11 8 0 -2.153620 -0.013588 0.283508 12 8 0 -1.945285 -2.233791 0.099901 13 8 0 -1.962040 2.210908 0.136160 14 1 0 3.361218 -1.135713 -0.185802 15 1 0 2.280298 -1.146397 -1.626471 16 1 0 3.368570 1.115948 -0.176854 17 1 0 2.303439 1.135258 -1.630610 18 1 0 1.160662 2.448255 0.157391 19 1 0 0.408336 1.269208 2.242089 20 1 0 0.403502 -1.243516 2.249373 21 1 0 1.143267 -2.440611 0.181903 22 1 0 0.096123 -1.335757 -1.803075 23 1 0 0.078936 1.360494 -1.786476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519680 0.000000 3 C 2.520752 1.491190 0.000000 4 C 2.894256 2.498099 1.393938 0.000000 5 C 2.497006 2.889737 2.395330 1.398917 0.000000 6 C 1.490369 2.518281 2.714761 2.395169 1.391384 7 C 2.716768 3.087864 2.914760 3.051438 2.710739 8 C 3.094121 2.728826 2.161740 2.702261 3.046320 9 C 4.315849 3.902019 2.838501 2.890463 3.393308 10 C 3.883558 4.314947 3.776726 3.410095 2.898655 11 O 4.667273 4.677930 3.725278 3.319122 3.310506 12 O 4.610365 5.300858 4.851646 4.287463 3.480747 13 O 5.304987 4.634443 3.381883 3.461769 4.260538 14 H 1.125946 2.166258 3.263405 3.483749 2.992239 15 H 1.122426 2.174392 3.287932 3.831926 3.388630 16 H 2.164868 1.126046 2.120998 2.984911 3.467902 17 H 2.174174 1.122555 2.153069 3.393544 3.833931 18 H 3.510641 2.211625 1.102632 2.168106 3.396767 19 H 3.991015 3.478196 2.173925 1.101084 2.174787 20 H 3.476053 3.986184 3.396834 2.173592 1.100724 21 H 2.212093 3.509875 3.806105 3.393988 2.162888 22 H 2.648561 3.330295 3.608590 3.896546 3.383862 23 H 3.352751 2.668799 2.392307 3.369004 3.893722 6 7 8 9 10 6 C 0.000000 7 C 2.162650 0.000000 8 C 2.915851 1.408678 0.000000 9 C 3.763191 2.329726 1.488030 0.000000 10 C 2.824018 1.487562 2.330397 2.282748 0.000000 11 O 3.705281 2.356518 2.357263 1.409583 1.409460 12 O 3.367918 2.503114 3.539749 3.411479 1.221361 13 O 4.834535 3.539339 2.503677 1.221525 3.411556 14 H 2.122958 3.786639 4.193393 5.350790 4.835719 15 H 2.150632 2.697998 3.250337 4.630832 4.015292 16 H 3.252840 4.185339 3.797284 4.852861 5.346327 17 H 3.292268 3.251970 2.726378 4.053424 4.639412 18 H 3.806464 3.665924 2.559873 2.973382 4.473331 19 H 3.396820 3.870337 3.372038 3.082385 3.920680 20 H 2.169784 3.381678 3.860794 3.892749 3.090799 21 H 1.102319 2.561357 3.667035 4.451871 2.944604 22 H 2.403717 1.092678 2.233119 3.348062 2.249431 23 H 3.621820 2.235588 1.092769 2.247827 3.348629 11 12 13 14 15 11 O 0.000000 12 O 2.237503 0.000000 13 O 2.237587 4.444878 0.000000 14 H 5.647377 5.426452 6.296080 0.000000 15 H 4.958922 4.692370 5.689974 1.801119 0.000000 16 H 5.655296 6.287639 5.450901 2.251691 2.898954 17 H 4.984884 5.691820 4.740550 2.892002 2.281777 18 H 4.130502 5.618876 3.131782 4.219604 4.166206 19 H 3.470622 4.732811 3.307630 4.516394 4.930025 20 H 3.451988 3.334317 4.689830 3.832726 4.307431 21 H 4.095147 3.096555 5.593001 2.599476 2.497608 22 H 3.341153 2.931745 4.536022 3.649170 2.199470 23 H 3.340246 4.535942 2.930071 4.423413 3.340075 16 17 18 19 20 16 H 0.000000 17 H 1.802299 0.000000 18 H 2.600311 2.495365 0.000000 19 H 3.825933 4.313601 2.510401 0.000000 20 H 4.499475 4.931794 4.310320 2.512739 0.000000 21 H 4.210677 4.173493 4.888959 4.306651 2.500944 22 H 4.400496 3.317816 4.392655 4.821480 4.065135 23 H 3.670474 2.241303 2.476282 4.043040 4.813967 21 22 23 21 H 0.000000 22 H 2.501470 0.000000 23 H 4.410863 2.696356 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.390937 0.776063 -0.512054 2 6 0 -2.404696 -0.743486 -0.526454 3 6 0 -1.313749 -1.360251 0.281680 4 6 0 -0.851282 -0.719096 1.429769 5 6 0 -0.844664 0.679709 1.446209 6 6 0 -1.294513 1.354232 0.315456 7 6 0 0.276692 0.705621 -1.021583 8 6 0 0.277856 -0.703051 -1.025226 9 6 0 1.466847 -1.140321 -0.244632 10 6 0 1.465850 1.142424 -0.241873 11 8 0 2.153366 0.000871 0.217207 12 8 0 1.949124 2.223325 0.057828 13 8 0 1.948861 -2.221553 0.056575 14 1 0 -3.367574 1.147983 -0.092993 15 1 0 -2.326041 1.166697 -1.562309 16 1 0 -3.383796 -1.103629 -0.102615 17 1 0 -2.358522 -1.114737 -1.584834 18 1 0 -1.173056 -2.447137 0.160510 19 1 0 -0.359768 -1.288612 2.233791 20 1 0 -0.344565 1.223924 2.261883 21 1 0 -1.135211 2.441246 0.225286 22 1 0 -0.146702 1.349193 -1.796501 23 1 0 -0.139988 -1.347147 -1.802846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2559454 0.8588276 0.6510981 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 468.6275331934 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.014132 0.000232 0.001050 Ang= -1.62 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) = -0.514443225605E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089915 -0.001884984 0.000003376 2 6 -0.000129727 0.002146448 0.000292466 3 6 -0.000269187 -0.000641053 0.000890309 4 6 0.000847538 -0.000642296 -0.000874504 5 6 -0.000806075 0.002150621 0.001041466 6 6 0.000583053 -0.000834657 -0.000919907 7 6 0.000344995 0.000509954 -0.000795499 8 6 0.000573886 -0.000132895 -0.000864555 9 6 -0.001047215 0.000565283 0.001258953 10 6 -0.001104491 -0.000311524 0.000604401 11 8 -0.001064943 0.000183824 0.000657436 12 8 0.000564292 0.001959283 -0.000249233 13 8 0.000629986 -0.002323544 -0.000575699 14 1 -0.000036567 -0.000363271 0.000151175 15 1 0.000307542 -0.000358409 -0.000148191 16 1 0.000039786 0.000515850 -0.000038033 17 1 -0.000031766 0.000362636 0.000138503 18 1 0.000029619 -0.000263732 0.000265492 19 1 0.000101361 -0.000336407 -0.000383504 20 1 0.000056671 0.000226045 0.000152328 21 1 0.000133104 -0.000146701 -0.000185984 22 1 0.000041802 -0.000292110 -0.000067969 23 1 0.000146422 -0.000088359 -0.000352825 ------------------------------------------------------------------- Cartesian Forces: Max 0.002323544 RMS 0.000761877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002446879 RMS 0.000447554 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 6 7 8 9 11 12 13 14 15 19 20 21 22 24 25 27 28 29 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 --- -0.06150 0.00083 0.00158 0.00601 0.00811 Eigenvalues --- 0.01114 0.01647 0.01712 0.01952 0.02047 Eigenvalues --- 0.02203 0.02776 0.02953 0.03262 0.03453 Eigenvalues --- 0.03521 0.03787 0.04297 0.04395 0.04493 Eigenvalues --- 0.04805 0.05520 0.06093 0.06717 0.06961 Eigenvalues --- 0.07228 0.07321 0.07969 0.08760 0.09103 Eigenvalues --- 0.09242 0.10857 0.11317 0.14112 0.15732 Eigenvalues --- 0.15843 0.17798 0.21360 0.21562 0.24094 Eigenvalues --- 0.24997 0.25026 0.30364 0.30388 0.31046 Eigenvalues --- 0.31648 0.32572 0.32744 0.32865 0.33000 Eigenvalues --- 0.33377 0.33492 0.34758 0.34785 0.36196 Eigenvalues --- 0.39159 0.43854 0.44740 0.48978 0.58628 Eigenvalues --- 0.64972 0.99597 1.071371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D75 D73 R17 1 0.53939 0.53762 0.13423 -0.13403 -0.12925 R13 D82 R8 D34 D53 1 -0.12625 -0.12458 -0.12193 0.11857 -0.11852 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.08657 0.00603 0.00033 -0.06150 2 R2 -0.05118 -0.02100 0.00003 0.00083 3 R3 0.06372 0.00825 0.00019 0.00158 4 R4 0.06139 0.00853 -0.00001 0.00601 5 R5 -0.04923 -0.02648 -0.00012 0.00811 6 R6 0.06395 0.00734 -0.00009 0.01114 7 R7 0.06184 0.00631 -0.00008 0.01647 8 R8 0.01838 -0.12193 -0.00007 0.01712 9 R9 -0.32263 0.53762 0.00004 0.01952 10 R10 0.03693 -0.00190 0.00017 0.02047 11 R11 -0.01923 0.11416 0.00014 0.02203 12 R12 0.03245 0.00213 -0.00016 0.02776 13 R13 0.01327 -0.12625 -0.00011 0.02953 14 R14 0.03166 0.00248 0.00024 0.03262 15 R15 -0.32112 0.53939 0.00004 0.03453 16 R16 0.03625 -0.00125 0.00001 0.03521 17 R17 0.04966 -0.12925 -0.00013 0.03787 18 R18 0.02085 0.00759 -0.00006 0.04297 19 R19 0.02901 -0.00468 0.00021 0.04395 20 R20 0.02190 0.00822 0.00006 0.04493 21 R21 0.02907 -0.00339 0.00016 0.04805 22 R22 0.02295 -0.00562 0.00006 0.05520 23 R23 0.04548 -0.00612 0.00011 0.06093 24 R24 0.02254 -0.00488 -0.00029 0.06717 25 R25 0.04512 -0.00595 0.00012 0.06961 26 R26 -0.31684 0.03073 -0.00026 0.07228 27 R27 -0.22243 0.04133 -0.00005 0.07321 28 A1 0.01335 0.01703 0.00014 0.07969 29 A2 -0.00545 -0.01072 0.00031 0.08760 30 A3 -0.02686 0.00153 0.00000 0.09103 31 A4 0.01599 -0.02370 0.00000 0.09242 32 A5 -0.01331 0.01032 -0.00006 0.10857 33 A6 0.01777 0.00401 -0.00008 0.11317 34 A7 0.01624 0.01832 -0.00011 0.14112 35 A8 -0.00771 -0.01231 0.00008 0.15732 36 A9 -0.02763 0.00114 0.00034 0.15843 37 A10 0.01143 -0.02571 0.00006 0.17798 38 A11 -0.01050 0.01177 -0.00020 0.21360 39 A12 0.01963 0.00509 -0.00002 0.21562 40 A13 -0.00237 0.02525 -0.00042 0.24094 41 A14 0.02482 -0.06189 -0.00059 0.24997 42 A15 -0.01017 -0.00054 0.00267 0.25026 43 A16 -0.04085 -0.03043 -0.00129 0.30364 44 A17 0.01865 0.02408 -0.00043 0.30388 45 A18 0.00120 -0.03539 -0.00005 0.31046 46 A19 -0.01194 0.01836 0.00197 0.31648 47 A20 0.01109 0.01519 -0.00003 0.32572 48 A21 0.01806 -0.03240 -0.00003 0.32744 49 A22 -0.00794 0.01669 0.00031 0.32865 50 A23 0.01638 -0.03055 0.00044 0.33000 51 A24 0.00815 0.01572 -0.00009 0.33377 52 A25 0.00054 0.02612 -0.00051 0.33492 53 A26 0.01249 -0.06350 -0.00061 0.34758 54 A27 -0.00746 -0.00286 0.00008 0.34785 55 A28 -0.03097 -0.03200 -0.00206 0.36196 56 A29 0.01342 0.02477 -0.00068 0.39159 57 A30 0.00215 -0.03055 -0.00064 0.43854 58 A31 0.01217 -0.01241 -0.00001 0.44740 59 A32 0.05472 -0.02141 0.00227 0.48978 60 A33 0.00298 -0.08808 0.00060 0.58628 61 A34 -0.01150 0.01598 -0.00006 0.64972 62 A35 -0.02802 0.03368 0.00028 0.99597 63 A36 0.00766 0.01360 -0.00317 1.07137 64 A37 0.01184 -0.01783 0.000001000.00000 65 A38 0.07015 -0.02177 0.000001000.00000 66 A39 -0.01008 -0.08463 0.000001000.00000 67 A40 -0.01347 0.01631 0.000001000.00000 68 A41 -0.02263 0.03546 0.000001000.00000 69 A42 0.00411 0.01254 0.000001000.00000 70 A43 0.02716 -0.00674 0.000001000.00000 71 A44 0.08699 0.00929 0.000001000.00000 72 A45 -0.11427 -0.00254 0.000001000.00000 73 A46 0.02664 -0.00640 0.000001000.00000 74 A47 0.08704 0.00958 0.000001000.00000 75 A48 -0.11390 -0.00330 0.000001000.00000 76 A49 -0.02670 -0.01876 0.000001000.00000 77 A50 -0.01335 0.06041 0.000001000.00000 78 A51 -0.03676 0.05856 0.000001000.00000 79 A52 0.02358 0.06439 0.000001000.00000 80 A53 0.01029 0.06003 0.000001000.00000 81 D1 -0.00945 -0.00130 0.000001000.00000 82 D2 0.01012 -0.03072 0.000001000.00000 83 D3 0.01380 -0.03100 0.000001000.00000 84 D4 -0.03461 0.02526 0.000001000.00000 85 D5 -0.01504 -0.00415 0.000001000.00000 86 D6 -0.01136 -0.00443 0.000001000.00000 87 D7 -0.03774 0.02572 0.000001000.00000 88 D8 -0.01817 -0.00369 0.000001000.00000 89 D9 -0.01449 -0.00397 0.000001000.00000 90 D10 0.01007 0.11355 0.000001000.00000 91 D11 -0.01855 0.04264 0.000001000.00000 92 D12 -0.01094 -0.02533 0.000001000.00000 93 D13 0.02277 0.09425 0.000001000.00000 94 D14 -0.00584 0.02333 0.000001000.00000 95 D15 0.00176 -0.04464 0.000001000.00000 96 D16 0.04575 0.09127 0.000001000.00000 97 D17 0.01714 0.02036 0.000001000.00000 98 D18 0.02474 -0.04761 0.000001000.00000 99 D19 -0.03330 0.02865 0.000001000.00000 100 D20 -0.04466 0.05877 0.000001000.00000 101 D21 -0.02276 0.03829 0.000001000.00000 102 D22 0.00189 -0.11299 0.000001000.00000 103 D23 0.03522 -0.04507 0.000001000.00000 104 D24 0.02287 0.02715 0.000001000.00000 105 D25 -0.00649 -0.09107 0.000001000.00000 106 D26 0.02684 -0.02316 0.000001000.00000 107 D27 0.01449 0.04907 0.000001000.00000 108 D28 -0.03066 -0.08896 0.000001000.00000 109 D29 0.00267 -0.02104 0.000001000.00000 110 D30 -0.00968 0.05118 0.000001000.00000 111 D31 0.04546 -0.02480 0.000001000.00000 112 D32 0.05187 -0.05745 0.000001000.00000 113 D33 0.03285 -0.03592 0.000001000.00000 114 D34 0.01435 0.11857 0.000001000.00000 115 D35 -0.10477 0.11383 0.000001000.00000 116 D36 0.01834 0.03299 0.000001000.00000 117 D37 -0.10078 0.02825 0.000001000.00000 118 D38 -0.00093 -0.02172 0.000001000.00000 119 D39 -0.12005 -0.02646 0.000001000.00000 120 D40 -0.04431 0.01017 0.000001000.00000 121 D41 -0.02615 0.01324 0.000001000.00000 122 D42 -0.01875 0.00777 0.000001000.00000 123 D43 -0.03959 0.00096 0.000001000.00000 124 D44 -0.02143 0.00403 0.000001000.00000 125 D45 -0.01404 -0.00144 0.000001000.00000 126 D46 -0.04949 -0.00891 0.000001000.00000 127 D47 -0.03133 -0.00584 0.000001000.00000 128 D48 -0.02394 -0.01131 0.000001000.00000 129 D49 -0.00522 -0.00083 0.000001000.00000 130 D50 -0.11378 -0.01458 0.000001000.00000 131 D51 0.11281 0.00855 0.000001000.00000 132 D52 0.00425 -0.00520 0.000001000.00000 133 D53 -0.00987 -0.11852 0.000001000.00000 134 D54 -0.00590 -0.03014 0.000001000.00000 135 D55 0.00721 0.01929 0.000001000.00000 136 D56 0.09984 -0.10948 0.000001000.00000 137 D57 0.10382 -0.02110 0.000001000.00000 138 D58 0.11693 0.02833 0.000001000.00000 139 D59 0.00844 -0.00874 0.000001000.00000 140 D60 -0.00509 -0.01364 0.000001000.00000 141 D61 -0.01778 -0.00927 0.000001000.00000 142 D62 0.00634 0.00075 0.000001000.00000 143 D63 -0.00719 -0.00414 0.000001000.00000 144 D64 -0.01988 0.00023 0.000001000.00000 145 D65 0.01326 0.01160 0.000001000.00000 146 D66 -0.00027 0.00670 0.000001000.00000 147 D67 -0.01296 0.01107 0.000001000.00000 148 D68 0.01897 -0.00151 0.000001000.00000 149 D69 -0.05949 0.02360 0.000001000.00000 150 D70 0.00464 -0.11147 0.000001000.00000 151 D71 0.08089 -0.02407 0.000001000.00000 152 D72 0.00243 0.00104 0.000001000.00000 153 D73 0.06656 -0.13403 0.000001000.00000 154 D74 0.01853 0.10912 0.000001000.00000 155 D75 -0.05993 0.13423 0.000001000.00000 156 D76 0.00419 -0.00084 0.000001000.00000 157 D77 0.14278 0.00259 0.000001000.00000 158 D78 0.11646 -0.01050 0.000001000.00000 159 D79 0.11112 0.01978 0.000001000.00000 160 D80 0.08480 0.00669 0.000001000.00000 161 D81 0.18111 -0.11149 0.000001000.00000 162 D82 0.15479 -0.12458 0.000001000.00000 163 D83 -0.03167 0.01244 0.000001000.00000 164 D84 -0.02125 -0.06237 0.000001000.00000 165 D85 -0.09788 0.08875 0.000001000.00000 166 D86 -0.15240 0.00154 0.000001000.00000 167 D87 -0.13035 -0.00072 0.000001000.00000 168 D88 -0.11529 -0.02154 0.000001000.00000 169 D89 -0.09323 -0.02381 0.000001000.00000 170 D90 -0.18359 0.11174 0.000001000.00000 171 D91 -0.16153 0.10947 0.000001000.00000 172 D92 0.04821 -0.01330 0.000001000.00000 173 D93 0.04653 0.06587 0.000001000.00000 174 D94 0.12412 -0.08758 0.000001000.00000 175 D95 0.18537 0.03413 0.000001000.00000 176 D96 0.16879 0.03599 0.000001000.00000 177 D97 -0.18378 -0.03354 0.000001000.00000 178 D98 -0.16423 -0.02328 0.000001000.00000 179 D99 0.00527 0.05503 0.000001000.00000 180 D100 -0.03201 -0.05806 0.000001000.00000 RFO step: Lambda0=1.744076509D-06 Lambda=-1.23826817D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00942229 RMS(Int)= 0.00005554 Iteration 2 RMS(Cart)= 0.00005716 RMS(Int)= 0.00002380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87178 0.00236 0.00000 0.00656 0.00654 2.87832 R2 2.81639 -0.00021 0.00000 0.00089 0.00093 2.81732 R3 2.12773 0.00014 0.00000 0.00039 0.00039 2.12812 R4 2.12108 0.00024 0.00000 0.00004 0.00006 2.12114 R5 2.81794 -0.00036 0.00000 -0.00114 -0.00112 2.81682 R6 2.12792 0.00019 0.00000 0.00017 0.00017 2.12809 R7 2.12132 0.00004 0.00000 -0.00013 -0.00011 2.12121 R8 2.63416 -0.00122 0.00000 -0.00160 -0.00160 2.63257 R9 4.08510 0.00036 0.00000 0.00191 0.00188 4.08697 R10 2.08367 -0.00029 0.00000 -0.00048 -0.00048 2.08319 R11 2.64357 -0.00141 0.00000 -0.00339 -0.00338 2.64019 R12 2.08075 -0.00050 0.00000 -0.00092 -0.00092 2.07982 R13 2.62933 0.00135 0.00000 0.00276 0.00277 2.63210 R14 2.08007 -0.00002 0.00000 -0.00027 -0.00027 2.07980 R15 4.08682 0.00027 0.00000 -0.00094 -0.00096 4.08585 R16 2.08308 0.00014 0.00000 0.00010 0.00010 2.08318 R17 2.66202 -0.00051 0.00000 -0.00022 -0.00020 2.66181 R18 2.81108 0.00110 0.00000 0.00329 0.00329 2.81438 R19 2.06486 0.00041 0.00000 0.00061 0.00060 2.06546 R20 2.81197 0.00110 0.00000 0.00229 0.00229 2.81426 R21 2.06504 0.00030 0.00000 0.00035 0.00035 2.06539 R22 2.66373 -0.00071 0.00000 -0.00113 -0.00114 2.66259 R23 2.30835 -0.00245 0.00000 -0.00180 -0.00180 2.30655 R24 2.66349 -0.00047 0.00000 -0.00094 -0.00095 2.66254 R25 2.30804 -0.00202 0.00000 -0.00149 -0.00149 2.30655 R26 4.15640 0.00035 0.00000 0.06154 0.06153 4.21792 R27 4.23545 0.00004 0.00000 -0.02440 -0.02439 4.21106 A1 1.98212 -0.00047 0.00000 -0.00021 -0.00024 1.98188 A2 1.90283 0.00030 0.00000 0.00100 0.00102 1.90385 A3 1.91735 0.00032 0.00000 0.00134 0.00129 1.91864 A4 1.87897 -0.00003 0.00000 -0.00350 -0.00350 1.87548 A5 1.91983 0.00000 0.00000 0.00152 0.00157 1.92140 A6 1.85818 -0.00010 0.00000 -0.00025 -0.00025 1.85793 A7 1.98429 -0.00028 0.00000 -0.00244 -0.00244 1.98185 A8 1.90087 0.00035 0.00000 0.00310 0.00312 1.90398 A9 1.91692 0.00013 0.00000 0.00195 0.00191 1.91883 A10 1.87534 -0.00013 0.00000 0.00031 0.00030 1.87564 A11 1.92205 0.00007 0.00000 -0.00085 -0.00082 1.92123 A12 1.85967 -0.00013 0.00000 -0.00206 -0.00205 1.85762 A13 2.09305 0.00018 0.00000 0.00038 0.00039 2.09344 A14 1.65617 0.00008 0.00000 -0.00210 -0.00214 1.65402 A15 2.02806 -0.00009 0.00000 0.00102 0.00102 2.02908 A16 1.68488 0.00001 0.00000 0.00408 0.00409 1.68897 A17 2.09621 -0.00013 0.00000 -0.00258 -0.00259 2.09362 A18 1.71054 0.00003 0.00000 0.00102 0.00104 1.71159 A19 2.06141 0.00072 0.00000 0.00198 0.00196 2.06338 A20 2.10786 -0.00027 0.00000 -0.00074 -0.00074 2.10712 A21 2.10191 -0.00047 0.00000 -0.00194 -0.00194 2.09998 A22 2.06425 -0.00006 0.00000 -0.00095 -0.00096 2.06329 A23 2.10045 -0.00025 0.00000 -0.00039 -0.00039 2.10006 A24 2.10532 0.00030 0.00000 0.00182 0.00182 2.10714 A25 2.09557 -0.00018 0.00000 -0.00256 -0.00256 2.09301 A26 1.64573 0.00018 0.00000 0.00917 0.00914 1.65486 A27 2.03024 -0.00010 0.00000 -0.00102 -0.00102 2.02922 A28 1.69325 -0.00025 0.00000 -0.00397 -0.00396 1.68929 A29 2.09187 0.00028 0.00000 0.00177 0.00177 2.09363 A30 1.71145 0.00005 0.00000 -0.00035 -0.00033 1.71111 A31 1.87770 0.00007 0.00000 -0.00010 -0.00016 1.87755 A32 1.74027 0.00024 0.00000 0.00546 0.00552 1.74578 A33 1.55109 -0.00024 0.00000 -0.00377 -0.00378 1.54731 A34 1.86955 -0.00058 0.00000 -0.00214 -0.00214 1.86741 A35 2.19873 0.00036 0.00000 0.00309 0.00313 2.20185 A36 2.10427 0.00022 0.00000 -0.00140 -0.00142 2.10285 A37 1.87742 0.00006 0.00000 0.00017 0.00011 1.87753 A38 1.75363 0.00010 0.00000 -0.00788 -0.00783 1.74580 A39 1.54029 -0.00008 0.00000 0.00603 0.00602 1.54630 A40 1.86833 -0.00048 0.00000 -0.00085 -0.00086 1.86746 A41 2.20302 0.00025 0.00000 -0.00131 -0.00129 2.20173 A42 2.10090 0.00022 0.00000 0.00259 0.00259 2.10348 A43 1.89983 0.00110 0.00000 0.00294 0.00295 1.90278 A44 2.35288 -0.00014 0.00000 -0.00093 -0.00093 2.35195 A45 2.03045 -0.00095 0.00000 -0.00202 -0.00203 2.02842 A46 1.89952 0.00109 0.00000 0.00324 0.00325 1.90277 A47 2.35293 -0.00013 0.00000 -0.00103 -0.00103 2.35190 A48 2.03068 -0.00096 0.00000 -0.00221 -0.00221 2.02847 A49 1.88749 -0.00113 0.00000 -0.00317 -0.00317 1.88431 A50 1.75768 -0.00013 0.00000 -0.01341 -0.01341 1.74427 A51 1.73830 0.00001 0.00000 0.00748 0.00745 1.74575 A52 1.83336 0.00013 0.00000 -0.00821 -0.00825 1.82511 A53 1.82157 0.00008 0.00000 0.00463 0.00457 1.82613 D1 -0.00706 0.00006 0.00000 0.00880 0.00879 0.00173 D2 2.08326 -0.00005 0.00000 0.00979 0.00978 2.09304 D3 -2.16945 0.00008 0.00000 0.01018 0.01018 -2.15927 D4 -2.10197 0.00019 0.00000 0.01267 0.01267 -2.08930 D5 -0.01165 0.00009 0.00000 0.01366 0.01366 0.00201 D6 2.01883 0.00021 0.00000 0.01406 0.01406 2.03289 D7 2.15115 -0.00004 0.00000 0.01165 0.01166 2.16282 D8 -2.04171 -0.00014 0.00000 0.01264 0.01265 -2.02906 D9 -0.01123 -0.00002 0.00000 0.01304 0.01305 0.00182 D10 -0.55440 0.00014 0.00000 -0.00890 -0.00890 -0.56330 D11 1.20247 -0.00008 0.00000 -0.00849 -0.00851 1.19395 D12 2.96849 0.00006 0.00000 -0.00431 -0.00432 2.96416 D13 1.55398 0.00020 0.00000 -0.01021 -0.01020 1.54377 D14 -2.97234 -0.00002 0.00000 -0.00980 -0.00981 -2.98216 D15 -1.20632 0.00012 0.00000 -0.00562 -0.00562 -1.21194 D16 -2.71127 0.00006 0.00000 -0.01166 -0.01162 -2.72289 D17 -0.95440 -0.00015 0.00000 -0.01125 -0.01123 -0.96563 D18 0.81162 -0.00001 0.00000 -0.00706 -0.00704 0.80458 D19 -1.60090 0.00038 0.00000 -0.00479 -0.00478 -1.60568 D20 0.59329 0.00001 0.00000 -0.00304 -0.00306 0.59023 D21 2.62432 -0.00009 0.00000 -0.00654 -0.00653 2.61779 D22 0.56298 0.00010 0.00000 -0.00240 -0.00240 0.56058 D23 -1.18989 0.00001 0.00000 -0.00599 -0.00597 -1.19586 D24 -2.95992 -0.00006 0.00000 -0.00624 -0.00622 -2.96614 D25 -1.54176 -0.00008 0.00000 -0.00499 -0.00500 -1.54676 D26 2.98855 -0.00017 0.00000 -0.00857 -0.00857 2.97998 D27 1.21852 -0.00023 0.00000 -0.00882 -0.00882 1.20970 D28 2.72258 0.00011 0.00000 -0.00228 -0.00231 2.72027 D29 0.96970 0.00002 0.00000 -0.00586 -0.00588 0.96382 D30 -0.80033 -0.00004 0.00000 -0.00611 -0.00613 -0.80646 D31 1.61295 -0.00028 0.00000 -0.00629 -0.00632 1.60663 D32 -0.58529 -0.00006 0.00000 -0.00395 -0.00397 -0.58926 D33 -2.61399 0.00013 0.00000 -0.00275 -0.00277 -2.61676 D34 -0.58158 -0.00030 0.00000 -0.00569 -0.00569 -0.58727 D35 2.72512 -0.00012 0.00000 -0.00073 -0.00071 2.72441 D36 1.15494 -0.00016 0.00000 -0.00562 -0.00566 1.14929 D37 -1.82154 0.00002 0.00000 -0.00065 -0.00068 -1.82221 D38 2.95627 -0.00016 0.00000 -0.00252 -0.00254 2.95372 D39 -0.02021 0.00003 0.00000 0.00244 0.00243 -0.01778 D40 1.09091 0.00040 0.00000 0.01632 0.01633 1.10723 D41 3.04207 -0.00007 0.00000 0.01217 0.01218 3.05425 D42 -1.13655 0.00015 0.00000 0.01541 0.01540 -1.12115 D43 -1.01943 0.00020 0.00000 0.01563 0.01564 -1.00379 D44 0.93173 -0.00027 0.00000 0.01148 0.01150 0.94323 D45 3.03630 -0.00005 0.00000 0.01472 0.01471 3.05101 D46 3.13914 0.00033 0.00000 0.01711 0.01711 -3.12693 D47 -1.19288 -0.00014 0.00000 0.01296 0.01297 -1.17992 D48 0.91169 0.00008 0.00000 0.01620 0.01618 0.92787 D49 -0.00427 0.00007 0.00000 0.00443 0.00442 0.00016 D50 -2.97330 0.00006 0.00000 0.00112 0.00114 -2.97216 D51 2.97280 -0.00010 0.00000 -0.00040 -0.00042 2.97238 D52 0.00377 -0.00011 0.00000 -0.00370 -0.00370 0.00006 D53 0.58553 0.00011 0.00000 0.00232 0.00232 0.58785 D54 -1.14434 0.00008 0.00000 -0.00551 -0.00546 -1.14980 D55 -2.95080 0.00010 0.00000 -0.00310 -0.00308 -2.95388 D56 -2.72912 0.00006 0.00000 0.00540 0.00539 -2.72373 D57 1.82419 0.00003 0.00000 -0.00242 -0.00239 1.82180 D58 0.01773 0.00005 0.00000 -0.00001 -0.00001 0.01772 D59 -1.12324 -0.00027 0.00000 0.01609 0.01611 -1.10714 D60 -3.07033 0.00024 0.00000 0.01624 0.01624 -3.05409 D61 1.10379 0.00004 0.00000 0.01793 0.01798 1.12177 D62 0.98909 -0.00046 0.00000 0.01458 0.01457 1.00366 D63 -0.95800 0.00005 0.00000 0.01472 0.01470 -0.94329 D64 -3.06706 -0.00015 0.00000 0.01642 0.01644 -3.05062 D65 3.11142 -0.00022 0.00000 0.01537 0.01537 3.12679 D66 1.16433 0.00029 0.00000 0.01551 0.01551 1.17984 D67 -0.94473 0.00009 0.00000 0.01721 0.01724 -0.92750 D68 0.01664 -0.00009 0.00000 -0.01642 -0.01642 0.00022 D69 -1.85525 -0.00003 0.00000 -0.00723 -0.00727 -1.86251 D70 1.78090 -0.00004 0.00000 -0.00891 -0.00896 1.77194 D71 1.87408 -0.00004 0.00000 -0.01121 -0.01117 1.86291 D72 0.00219 0.00003 0.00000 -0.00202 -0.00201 0.00018 D73 -2.64485 0.00002 0.00000 -0.00370 -0.00371 -2.64856 D74 -1.76013 -0.00001 0.00000 -0.01282 -0.01278 -1.77290 D75 2.65117 0.00006 0.00000 -0.00363 -0.00362 2.64755 D76 0.00413 0.00005 0.00000 -0.00531 -0.00531 -0.00118 D77 1.94554 -0.00001 0.00000 0.00390 0.00387 1.94941 D78 -1.20743 0.00005 0.00000 0.00459 0.00456 -1.20287 D79 -0.00793 0.00000 0.00000 0.00248 0.00249 -0.00544 D80 3.12228 0.00006 0.00000 0.00317 0.00319 3.12547 D81 -2.68893 -0.00010 0.00000 0.00245 0.00243 -2.68650 D82 0.44128 -0.00004 0.00000 0.00314 0.00312 0.44440 D83 -0.67186 0.00005 0.00000 -0.00534 -0.00522 -0.67708 D84 1.26623 0.00005 0.00000 -0.00757 -0.00753 1.25870 D85 -2.42799 -0.00011 0.00000 -0.00932 -0.00926 -2.43725 D86 -1.95394 0.00000 0.00000 0.00420 0.00421 -1.94972 D87 1.19539 0.00009 0.00000 0.00617 0.00618 1.20157 D88 0.00424 -0.00005 0.00000 0.00091 0.00090 0.00514 D89 -3.12962 0.00004 0.00000 0.00288 0.00286 -3.12676 D90 2.68599 -0.00002 0.00000 0.00122 0.00124 2.68723 D91 -0.44788 0.00007 0.00000 0.00319 0.00321 -0.44467 D92 0.68721 -0.00018 0.00000 -0.00921 -0.00929 0.67792 D93 -1.24327 -0.00025 0.00000 -0.01376 -0.01376 -1.25703 D94 2.45218 -0.00009 0.00000 -0.01458 -0.01460 2.43757 D95 -0.00923 0.00005 0.00000 0.00067 0.00069 -0.00855 D96 3.12624 -0.00001 0.00000 -0.00089 -0.00087 3.12537 D97 0.01059 -0.00003 0.00000 -0.00192 -0.00194 0.00866 D98 -3.12199 -0.00008 0.00000 -0.00247 -0.00249 -3.12448 D99 0.34063 0.00004 0.00000 0.01032 0.01029 0.35092 D100 -0.36717 0.00010 0.00000 0.01447 0.01449 -0.35268 Item Value Threshold Converged? Maximum Force 0.002447 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.040227 0.001800 NO RMS Displacement 0.009417 0.001200 NO Predicted change in Energy=-6.192550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378741 -0.761551 -0.575257 2 6 0 2.378139 0.761587 -0.576416 3 6 0 1.304399 1.357409 0.268540 4 6 0 0.879992 0.698778 1.420406 5 6 0 0.879637 -0.698349 1.420475 6 6 0 1.303836 -1.357085 0.268890 7 6 0 -0.313325 -0.704463 -1.009285 8 6 0 -0.313411 0.704108 -1.009469 9 6 0 -1.480563 1.139502 -0.193361 10 6 0 -1.480638 -1.139724 -0.193224 11 8 0 -2.155573 -0.000074 0.287217 12 8 0 -1.954547 -2.219702 0.121188 13 8 0 -1.953897 2.219526 0.121764 14 1 0 3.365167 -1.129029 -0.175077 15 1 0 2.299753 -1.144994 -1.627231 16 1 0 3.365015 1.130586 -0.178805 17 1 0 2.296937 1.143579 -1.628789 18 1 0 1.151552 2.444510 0.168093 19 1 0 0.406200 1.254549 2.243783 20 1 0 0.405539 -1.253872 2.243827 21 1 0 1.150631 -2.444133 0.168491 22 1 0 0.083626 -1.349408 -1.797391 23 1 0 0.084416 1.348765 -1.797317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523139 0.000000 3 C 2.521150 1.490595 0.000000 4 C 2.891623 2.497136 1.393094 0.000000 5 C 2.496848 2.892143 2.394476 1.397127 0.000000 6 C 1.490860 2.521396 2.714494 2.394203 1.392848 7 C 2.727427 3.095264 2.915679 3.049015 2.706830 8 C 3.095865 2.726771 2.162733 2.707126 3.048750 9 C 4.319037 3.896041 2.831404 2.893217 3.398928 10 C 3.896636 4.318794 3.768995 3.399480 2.893050 11 O 4.678003 4.677663 3.716787 3.314689 3.314266 12 O 4.624784 5.305366 4.841298 4.270844 3.469188 13 O 5.305130 4.623805 3.373615 3.468439 4.269609 14 H 1.126153 2.170190 3.259745 3.473117 2.984816 15 H 1.122460 2.178395 3.293432 3.834489 3.391862 16 H 2.170275 1.126134 2.120779 2.986515 3.475601 17 H 2.178564 1.122497 2.151909 3.391632 3.833985 18 H 3.512462 2.211569 1.102379 2.165551 3.394106 19 H 3.987802 3.476360 2.172309 1.100595 2.171587 20 H 3.476080 3.988357 3.395363 2.171628 1.100583 21 H 2.211899 3.512592 3.805966 3.393881 2.165332 22 H 2.665847 3.348413 3.617349 3.896599 3.378190 23 H 3.348252 2.663933 2.399207 3.377745 3.895797 6 7 8 9 10 6 C 0.000000 7 C 2.162141 0.000000 8 C 2.915168 1.408571 0.000000 9 C 3.768223 2.329889 1.489243 0.000000 10 C 2.830917 1.489304 2.329891 2.279226 0.000000 11 O 3.716090 2.360288 2.360260 1.408981 1.408958 12 O 3.373868 2.503503 3.538415 3.407031 1.220573 13 O 4.840104 3.538426 2.503472 1.220573 3.407014 14 H 2.120897 3.795717 4.193869 5.350483 4.845851 15 H 2.152233 2.721048 3.260281 4.643888 4.043236 16 H 3.261502 4.193720 3.795089 4.845608 5.351156 17 H 3.292529 3.257685 2.718567 4.041037 4.641593 18 H 3.805978 3.667167 2.561594 2.960021 4.461581 19 H 3.395083 3.864958 3.377051 3.084280 3.902782 20 H 2.172088 3.376589 3.864519 3.901987 3.083814 21 H 1.102373 2.560620 3.666392 4.460556 2.959037 22 H 2.399684 1.092994 2.235036 3.348772 2.250387 23 H 3.616326 2.234936 1.092956 2.250694 3.348893 11 12 13 14 15 11 O 0.000000 12 O 2.234889 0.000000 13 O 2.234876 4.439228 0.000000 14 H 5.653921 5.438446 6.292327 0.000000 15 H 4.982557 4.723456 5.698465 1.801142 0.000000 16 H 5.654419 6.293820 5.437550 2.259619 2.900170 17 H 4.980348 5.696419 4.721407 2.901575 2.288575 18 H 4.114274 5.604010 3.113933 4.217587 4.174456 19 H 3.459033 4.706268 3.317259 4.504200 4.932352 20 H 3.458269 3.317895 4.704740 3.824406 4.311030 21 H 4.113211 3.113637 5.602677 2.598405 2.496570 22 H 3.343697 2.931298 4.535630 3.667285 2.232030 23 H 3.343980 4.535636 2.931862 4.419779 3.339982 16 17 18 19 20 16 H 0.000000 17 H 1.800947 0.000000 18 H 2.597335 2.496620 0.000000 19 H 3.826079 4.310918 2.506002 0.000000 20 H 4.507026 4.931765 4.306185 2.508421 0.000000 21 H 4.219328 4.173237 4.888643 4.305957 2.505774 22 H 4.420147 3.337986 4.404248 4.818271 4.055144 23 H 3.664629 2.228396 2.490435 4.054986 4.817435 21 22 23 21 H 0.000000 22 H 2.490304 0.000000 23 H 4.403100 2.698173 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401312 0.762299 -0.515950 2 6 0 -2.401202 -0.760839 -0.517205 3 6 0 -1.304192 -1.357034 0.297041 4 6 0 -0.847207 -0.698599 1.436488 5 6 0 -0.846430 0.698527 1.436619 6 6 0 -1.302803 1.357460 0.297515 7 6 0 0.277397 0.704431 -1.025882 8 6 0 0.277053 -0.704140 -1.026141 9 6 0 1.466670 -1.139933 -0.243364 10 6 0 1.467435 1.139293 -0.243111 11 8 0 2.155334 -0.000588 0.218007 12 8 0 1.950365 2.219110 0.057839 13 8 0 1.948395 -2.220117 0.058204 14 1 0 -3.375925 1.130048 -0.088036 15 1 0 -2.351967 1.145781 -1.569716 16 1 0 -3.376558 -1.129567 -0.091884 17 1 0 -2.349886 -1.142792 -1.571471 18 1 0 -1.154572 -2.444174 0.192258 19 1 0 -0.350504 -1.254562 2.246119 20 1 0 -0.349087 1.253859 2.246273 21 1 0 -1.152169 2.444468 0.192883 22 1 0 -0.141473 1.349542 -1.802422 23 1 0 -0.143073 -1.348631 -1.802465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575925 0.8580389 0.6509602 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 468.6116051786 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003082 -0.000241 -0.000800 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515042415092E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124901 0.000030840 0.000113398 2 6 -0.000012943 -0.000089282 0.000062938 3 6 0.000022153 -0.000041091 0.000021926 4 6 0.000002206 0.000165117 -0.000112566 5 6 -0.000076558 0.000005535 0.000097932 6 6 0.000258346 -0.000056377 -0.000325543 7 6 -0.000063332 0.000074030 0.000021556 8 6 -0.000027480 -0.000095474 0.000029609 9 6 0.000037353 0.000005185 0.000004626 10 6 -0.000011237 0.000008655 -0.000056009 11 8 0.000044614 0.000000104 0.000006489 12 8 0.000010329 0.000023118 0.000015082 13 8 -0.000015017 -0.000018363 -0.000017029 14 1 -0.000047153 0.000015038 -0.000016266 15 1 0.000002020 -0.000010923 0.000049847 16 1 -0.000024212 -0.000031332 0.000002418 17 1 0.000021113 -0.000012439 0.000040193 18 1 -0.000006117 -0.000012712 -0.000025790 19 1 0.000011066 0.000032867 0.000027891 20 1 -0.000003113 -0.000025249 0.000047039 21 1 0.000022634 0.000003431 -0.000040841 22 1 0.000024281 0.000039245 0.000041002 23 1 -0.000044051 -0.000009923 0.000012099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325543 RMS 0.000068919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217268 RMS 0.000032573 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 4 5 6 7 8 9 11 12 13 14 15 19 20 21 22 24 25 27 28 29 32 33 34 35 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06165 0.00094 0.00134 0.00687 0.00815 Eigenvalues --- 0.01101 0.01662 0.01712 0.01945 0.02039 Eigenvalues --- 0.02174 0.02678 0.02954 0.03244 0.03455 Eigenvalues --- 0.03498 0.03818 0.04270 0.04392 0.04485 Eigenvalues --- 0.04798 0.05508 0.06091 0.06666 0.06945 Eigenvalues --- 0.07189 0.07309 0.07950 0.08696 0.09101 Eigenvalues --- 0.09201 0.10835 0.11310 0.14100 0.15729 Eigenvalues --- 0.15845 0.17805 0.21189 0.21581 0.24098 Eigenvalues --- 0.24998 0.25191 0.30384 0.30437 0.31041 Eigenvalues --- 0.31787 0.32592 0.32743 0.32874 0.33023 Eigenvalues --- 0.33377 0.33515 0.34774 0.34785 0.36301 Eigenvalues --- 0.39245 0.44074 0.44734 0.49503 0.58725 Eigenvalues --- 0.65106 0.99597 1.073051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D73 D75 R17 1 0.54074 0.53906 -0.13426 0.13422 -0.12899 R13 D82 R8 D34 D53 1 -0.12469 -0.12364 -0.12180 0.11976 -0.11724 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.08113 0.00047 0.00001 -0.06165 2 R2 -0.05156 -0.02510 0.00001 0.00094 3 R3 0.06591 0.00677 0.00000 0.00134 4 R4 0.06328 0.00680 0.00003 0.00687 5 R5 -0.05220 -0.02658 0.00001 0.00815 6 R6 0.06588 0.00590 0.00001 0.01101 7 R7 0.06332 0.00572 0.00002 0.01662 8 R8 0.01649 -0.12180 0.00000 0.01712 9 R9 -0.32480 0.53906 0.00001 0.01945 10 R10 0.03723 -0.00204 -0.00001 0.02039 11 R11 -0.02340 0.11663 0.00002 0.02174 12 R12 0.03225 0.00315 0.00000 0.02678 13 R13 0.01598 -0.12469 0.00000 0.02954 14 R14 0.03222 0.00330 0.00000 0.03244 15 R15 -0.32696 0.54074 0.00000 0.03455 16 R16 0.03722 -0.00174 0.00002 0.03498 17 R17 0.04994 -0.12899 0.00001 0.03818 18 R18 0.02527 0.00570 0.00001 0.04270 19 R19 0.03022 -0.00536 -0.00002 0.04392 20 R20 0.02502 0.00632 -0.00003 0.04485 21 R21 0.03015 -0.00393 0.00002 0.04798 22 R22 0.02215 -0.00394 -0.00003 0.05508 23 R23 0.04455 -0.00429 -0.00001 0.06091 24 R24 0.02203 -0.00366 -0.00006 0.06666 25 R25 0.04455 -0.00446 0.00000 0.06945 26 R26 -0.25329 0.03618 -0.00002 0.07189 27 R27 -0.25888 0.03930 0.00000 0.07309 28 A1 0.01372 0.01832 0.00000 0.07950 29 A2 -0.00434 -0.01160 -0.00006 0.08696 30 A3 -0.02630 0.00056 -0.00003 0.09101 31 A4 0.01205 -0.02334 -0.00004 0.09201 32 A5 -0.01157 0.00990 -0.00004 0.10835 33 A6 0.01793 0.00454 0.00001 0.11310 34 A7 0.01371 0.01966 0.00004 0.14100 35 A8 -0.00420 -0.01348 -0.00001 0.15729 36 A9 -0.02606 -0.00047 -0.00001 0.15845 37 A10 0.01203 -0.02435 0.00000 0.17805 38 A11 -0.01165 0.01144 0.00005 0.21189 39 A12 0.01763 0.00553 -0.00007 0.21581 40 A13 -0.00160 0.02493 0.00007 0.24098 41 A14 0.02225 -0.06244 0.00000 0.24998 42 A15 -0.00901 0.00015 -0.00024 0.25191 43 A16 -0.03751 -0.03012 -0.00001 0.30384 44 A17 0.01624 0.02407 0.00000 0.30437 45 A18 0.00163 -0.03497 0.00000 0.31041 46 A19 -0.00938 0.01677 0.00009 0.31787 47 A20 0.01066 0.01543 0.00004 0.32592 48 A21 0.01595 -0.03084 -0.00001 0.32743 49 A22 -0.00946 0.01678 0.00001 0.32874 50 A23 0.01606 -0.03025 -0.00009 0.33023 51 A24 0.01061 0.01523 0.00002 0.33377 52 A25 -0.00184 0.02574 -0.00005 0.33515 53 A26 0.02308 -0.06273 0.00007 0.34774 54 A27 -0.00896 -0.00179 -0.00001 0.34785 55 A28 -0.03717 -0.03168 0.00006 0.36301 56 A29 0.01618 0.02424 -0.00008 0.39245 57 A30 0.00116 -0.03036 0.00008 0.44074 58 A31 0.01222 -0.01309 0.00001 0.44734 59 A32 0.06235 -0.02274 0.00023 0.49503 60 A33 -0.00301 -0.08688 -0.00006 0.58725 61 A34 -0.01459 0.01742 -0.00005 0.65106 62 A35 -0.02413 0.03203 -0.00001 0.99597 63 A36 0.00651 0.01427 -0.00005 1.07305 64 A37 0.01220 -0.01749 0.000001000.00000 65 A38 0.06167 -0.02313 0.000001000.00000 66 A39 -0.00401 -0.08308 0.000001000.00000 67 A40 -0.01443 0.01761 0.000001000.00000 68 A41 -0.02423 0.03400 0.000001000.00000 69 A42 0.00741 0.01217 0.000001000.00000 70 A43 0.03115 -0.00949 0.000001000.00000 71 A44 0.08831 0.01054 0.000001000.00000 72 A45 -0.11963 -0.00100 0.000001000.00000 73 A46 0.03119 -0.00917 0.000001000.00000 74 A47 0.08817 0.01068 0.000001000.00000 75 A48 -0.11956 -0.00163 0.000001000.00000 76 A49 -0.03142 -0.01602 0.000001000.00000 77 A50 -0.02886 0.06007 0.000001000.00000 78 A51 -0.02837 0.06119 0.000001000.00000 79 A52 0.01489 0.06249 0.000001000.00000 80 A53 0.01705 0.05903 0.000001000.00000 81 D1 0.00066 -0.00023 0.000001000.00000 82 D2 0.02188 -0.02784 0.000001000.00000 83 D3 0.02595 -0.02921 0.000001000.00000 84 D4 -0.02049 0.02563 0.000001000.00000 85 D5 0.00074 -0.00197 0.000001000.00000 86 D6 0.00481 -0.00334 0.000001000.00000 87 D7 -0.02471 0.02653 0.000001000.00000 88 D8 -0.00348 -0.00107 0.000001000.00000 89 D9 0.00059 -0.00244 0.000001000.00000 90 D10 0.00114 0.11201 0.000001000.00000 91 D11 -0.02883 0.04221 0.000001000.00000 92 D12 -0.01716 -0.02510 0.000001000.00000 93 D13 0.01262 0.09268 0.000001000.00000 94 D14 -0.01734 0.02288 0.000001000.00000 95 D15 -0.00568 -0.04443 0.000001000.00000 96 D16 0.03454 0.09028 0.000001000.00000 97 D17 0.00457 0.02048 0.000001000.00000 98 D18 0.01623 -0.04683 0.000001000.00000 99 D19 -0.03989 0.02783 0.000001000.00000 100 D20 -0.04928 0.05872 0.000001000.00000 101 D21 -0.03104 0.03873 0.000001000.00000 102 D22 -0.00231 -0.11296 0.000001000.00000 103 D23 0.02850 -0.04495 0.000001000.00000 104 D24 0.01675 0.02703 0.000001000.00000 105 D25 -0.01396 -0.09139 0.000001000.00000 106 D26 0.01685 -0.02338 0.000001000.00000 107 D27 0.00510 0.04860 0.000001000.00000 108 D28 -0.03546 -0.09042 0.000001000.00000 109 D29 -0.00465 -0.02241 0.000001000.00000 110 D30 -0.01640 0.04957 0.000001000.00000 111 D31 0.03890 -0.02471 0.000001000.00000 112 D32 0.04820 -0.05769 0.000001000.00000 113 D33 0.03019 -0.03783 0.000001000.00000 114 D34 0.00944 0.11976 0.000001000.00000 115 D35 -0.10636 0.11379 0.000001000.00000 116 D36 0.01257 0.03365 0.000001000.00000 117 D37 -0.10323 0.02768 0.000001000.00000 118 D38 -0.00457 -0.02017 0.000001000.00000 119 D39 -0.12038 -0.02614 0.000001000.00000 120 D40 -0.02616 0.01017 0.000001000.00000 121 D41 -0.01280 0.01444 0.000001000.00000 122 D42 -0.00129 0.00918 0.000001000.00000 123 D43 -0.02240 0.00155 0.000001000.00000 124 D44 -0.00904 0.00583 0.000001000.00000 125 D45 0.00247 0.00056 0.000001000.00000 126 D46 -0.03059 -0.00821 0.000001000.00000 127 D47 -0.01724 -0.00393 0.000001000.00000 128 D48 -0.00572 -0.00920 0.000001000.00000 129 D49 -0.00020 -0.00142 0.000001000.00000 130 D50 -0.11488 -0.01465 0.000001000.00000 131 D51 0.11459 0.00918 0.000001000.00000 132 D52 -0.00009 -0.00405 0.000001000.00000 133 D53 -0.00891 -0.11724 0.000001000.00000 134 D54 -0.01316 -0.03006 0.000001000.00000 135 D55 0.00434 0.01923 0.000001000.00000 136 D56 0.10679 -0.10855 0.000001000.00000 137 D57 0.10253 -0.02137 0.000001000.00000 138 D58 0.12004 0.02792 0.000001000.00000 139 D59 0.02754 -0.00614 0.000001000.00000 140 D60 0.01409 -0.01176 0.000001000.00000 141 D61 0.00318 -0.00786 0.000001000.00000 142 D62 0.02373 0.00290 0.000001000.00000 143 D63 0.01027 -0.00272 0.000001000.00000 144 D64 -0.00063 0.00117 0.000001000.00000 145 D65 0.03185 0.01352 0.000001000.00000 146 D66 0.01839 0.00790 0.000001000.00000 147 D67 0.00749 0.01180 0.000001000.00000 148 D68 -0.00061 -0.00233 0.000001000.00000 149 D69 -0.06912 0.02356 0.000001000.00000 150 D70 -0.00748 -0.11055 0.000001000.00000 151 D71 0.06861 -0.02603 0.000001000.00000 152 D72 0.00009 -0.00014 0.000001000.00000 153 D73 0.06173 -0.13426 0.000001000.00000 154 D74 0.00489 0.10832 0.000001000.00000 155 D75 -0.06362 0.13422 0.000001000.00000 156 D76 -0.00198 0.00010 0.000001000.00000 157 D77 0.15089 0.00402 0.000001000.00000 158 D78 0.12472 -0.01043 0.000001000.00000 159 D79 0.11713 0.02196 0.000001000.00000 160 D80 0.09095 0.00752 0.000001000.00000 161 D81 0.18644 -0.10919 0.000001000.00000 162 D82 0.16027 -0.12364 0.000001000.00000 163 D83 -0.03914 0.01296 0.000001000.00000 164 D84 -0.03215 -0.06265 0.000001000.00000 165 D85 -0.11049 0.08983 0.000001000.00000 166 D86 -0.15081 0.00112 0.000001000.00000 167 D87 -0.12582 -0.00610 0.000001000.00000 168 D88 -0.11729 -0.02172 0.000001000.00000 169 D89 -0.09230 -0.02894 0.000001000.00000 170 D90 -0.18500 0.11059 0.000001000.00000 171 D91 -0.16001 0.10337 0.000001000.00000 172 D92 0.03861 -0.01464 0.000001000.00000 173 D93 0.03241 0.06306 0.000001000.00000 174 D94 0.10867 -0.08997 0.000001000.00000 175 D95 0.19079 0.03562 0.000001000.00000 176 D96 0.17214 0.04142 0.000001000.00000 177 D97 -0.19073 -0.03571 0.000001000.00000 178 D98 -0.17125 -0.02437 0.000001000.00000 179 D99 0.01828 0.05657 0.000001000.00000 180 D100 -0.01730 -0.05516 0.000001000.00000 RFO step: Lambda0=3.101379074D-09 Lambda=-1.00050059D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081298 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87832 -0.00010 0.00000 -0.00054 -0.00054 2.87777 R2 2.81732 -0.00022 0.00000 -0.00082 -0.00082 2.81649 R3 2.12812 -0.00005 0.00000 -0.00011 -0.00011 2.12801 R4 2.12114 -0.00004 0.00000 -0.00016 -0.00016 2.12098 R5 2.81682 -0.00005 0.00000 -0.00022 -0.00022 2.81660 R6 2.12809 -0.00003 0.00000 -0.00006 -0.00006 2.12803 R7 2.12121 -0.00003 0.00000 -0.00013 -0.00013 2.12109 R8 2.63257 -0.00012 0.00000 -0.00007 -0.00007 2.63250 R9 4.08697 0.00000 0.00000 -0.00009 -0.00009 4.08689 R10 2.08319 -0.00001 0.00000 -0.00001 -0.00001 2.08319 R11 2.64019 0.00009 0.00000 0.00032 0.00032 2.64051 R12 2.07982 0.00003 0.00000 0.00010 0.00010 2.07993 R13 2.63210 0.00017 0.00000 0.00047 0.00047 2.63257 R14 2.07980 0.00005 0.00000 0.00012 0.00012 2.07992 R15 4.08585 0.00000 0.00000 -0.00013 -0.00013 4.08572 R16 2.08318 0.00000 0.00000 -0.00002 -0.00002 2.08316 R17 2.66181 -0.00009 0.00000 -0.00017 -0.00017 2.66164 R18 2.81438 -0.00004 0.00000 -0.00012 -0.00012 2.81425 R19 2.06546 -0.00004 0.00000 -0.00010 -0.00010 2.06536 R20 2.81426 -0.00004 0.00000 -0.00019 -0.00019 2.81407 R21 2.06539 -0.00003 0.00000 -0.00010 -0.00010 2.06529 R22 2.66259 -0.00002 0.00000 0.00001 0.00001 2.66260 R23 2.30655 -0.00001 0.00000 0.00002 0.00002 2.30656 R24 2.66254 -0.00002 0.00000 0.00000 0.00000 2.66254 R25 2.30655 -0.00002 0.00000 0.00001 0.00001 2.30656 R26 4.21792 -0.00002 0.00000 0.00237 0.00237 4.22029 R27 4.21106 0.00002 0.00000 0.00221 0.00221 4.21327 A1 1.98188 0.00003 0.00000 0.00022 0.00022 1.98210 A2 1.90385 0.00000 0.00000 -0.00015 -0.00015 1.90370 A3 1.91864 -0.00002 0.00000 0.00025 0.00025 1.91888 A4 1.87548 -0.00001 0.00000 -0.00013 -0.00013 1.87535 A5 1.92140 -0.00001 0.00000 -0.00009 -0.00009 1.92131 A6 1.85793 0.00000 0.00000 -0.00015 -0.00015 1.85778 A7 1.98185 0.00004 0.00000 0.00015 0.00015 1.98199 A8 1.90398 0.00000 0.00000 -0.00024 -0.00024 1.90374 A9 1.91883 -0.00004 0.00000 0.00007 0.00007 1.91890 A10 1.87564 -0.00001 0.00000 -0.00004 -0.00004 1.87560 A11 1.92123 -0.00001 0.00000 0.00001 0.00001 1.92125 A12 1.85762 0.00001 0.00000 0.00003 0.00003 1.85765 A13 2.09344 -0.00001 0.00000 -0.00032 -0.00032 2.09312 A14 1.65402 0.00000 0.00000 0.00042 0.00042 1.65445 A15 2.02908 0.00002 0.00000 0.00006 0.00006 2.02914 A16 1.68897 0.00000 0.00000 -0.00001 -0.00001 1.68895 A17 2.09362 -0.00001 0.00000 0.00025 0.00025 2.09387 A18 1.71159 0.00000 0.00000 -0.00039 -0.00039 1.71119 A19 2.06338 -0.00002 0.00000 -0.00013 -0.00013 2.06324 A20 2.10712 -0.00001 0.00000 0.00005 0.00005 2.10717 A21 2.09998 0.00003 0.00000 0.00016 0.00016 2.10014 A22 2.06329 -0.00004 0.00000 -0.00009 -0.00009 2.06320 A23 2.10006 0.00002 0.00000 0.00010 0.00010 2.10016 A24 2.10714 0.00002 0.00000 0.00005 0.00005 2.10719 A25 2.09301 -0.00002 0.00000 -0.00011 -0.00011 2.09290 A26 1.65486 0.00004 0.00000 0.00055 0.00055 1.65542 A27 2.02922 0.00000 0.00000 -0.00019 -0.00019 2.02903 A28 1.68929 -0.00004 0.00000 -0.00051 -0.00051 1.68879 A29 2.09363 0.00002 0.00000 0.00033 0.00033 2.09396 A30 1.71111 0.00000 0.00000 -0.00012 -0.00012 1.71099 A31 1.87755 0.00001 0.00000 0.00000 0.00000 1.87755 A32 1.74578 0.00002 0.00000 0.00018 0.00018 1.74596 A33 1.54731 -0.00003 0.00000 -0.00014 -0.00014 1.54717 A34 1.86741 0.00000 0.00000 0.00003 0.00003 1.86744 A35 2.20185 -0.00001 0.00000 -0.00012 -0.00012 2.20173 A36 2.10285 0.00001 0.00000 0.00010 0.00010 2.10295 A37 1.87753 0.00001 0.00000 0.00006 0.00006 1.87759 A38 1.74580 -0.00001 0.00000 -0.00044 -0.00044 1.74537 A39 1.54630 0.00000 0.00000 0.00021 0.00021 1.54651 A40 1.86746 0.00003 0.00000 0.00013 0.00013 1.86760 A41 2.20173 -0.00003 0.00000 -0.00007 -0.00007 2.20166 A42 2.10348 0.00000 0.00000 -0.00001 -0.00001 2.10347 A43 1.90278 -0.00002 0.00000 -0.00015 -0.00015 1.90263 A44 2.35195 0.00002 0.00000 0.00015 0.00015 2.35210 A45 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 A46 1.90277 -0.00001 0.00000 -0.00011 -0.00011 1.90266 A47 2.35190 0.00002 0.00000 0.00014 0.00014 2.35205 A48 2.02847 -0.00001 0.00000 -0.00003 -0.00003 2.02844 A49 1.88431 0.00000 0.00000 0.00010 0.00010 1.88441 A50 1.74427 -0.00001 0.00000 -0.00024 -0.00024 1.74402 A51 1.74575 0.00000 0.00000 -0.00072 -0.00072 1.74503 A52 1.82511 0.00000 0.00000 -0.00071 -0.00071 1.82440 A53 1.82613 -0.00002 0.00000 0.00028 0.00027 1.82641 D1 0.00173 0.00000 0.00000 -0.00100 -0.00100 0.00073 D2 2.09304 0.00001 0.00000 -0.00112 -0.00112 2.09192 D3 -2.15927 0.00000 0.00000 -0.00118 -0.00118 -2.16045 D4 -2.08930 -0.00001 0.00000 -0.00088 -0.00088 -2.09018 D5 0.00201 0.00000 0.00000 -0.00100 -0.00100 0.00101 D6 2.03289 0.00000 0.00000 -0.00106 -0.00106 2.03183 D7 2.16282 0.00000 0.00000 -0.00076 -0.00076 2.16206 D8 -2.02906 0.00001 0.00000 -0.00088 -0.00088 -2.02994 D9 0.00182 0.00000 0.00000 -0.00094 -0.00094 0.00088 D10 -0.56330 0.00000 0.00000 0.00052 0.00052 -0.56278 D11 1.19395 -0.00003 0.00000 0.00024 0.00024 1.19419 D12 2.96416 0.00000 0.00000 0.00035 0.00035 2.96452 D13 1.54377 0.00001 0.00000 0.00039 0.00039 1.54417 D14 -2.98216 -0.00002 0.00000 0.00011 0.00011 -2.98205 D15 -1.21194 0.00001 0.00000 0.00022 0.00022 -1.21172 D16 -2.72289 0.00001 0.00000 0.00010 0.00010 -2.72279 D17 -0.96563 -0.00002 0.00000 -0.00018 -0.00018 -0.96582 D18 0.80458 0.00000 0.00000 -0.00007 -0.00007 0.80451 D19 -1.60568 0.00000 0.00000 -0.00081 -0.00081 -1.60650 D20 0.59023 0.00002 0.00000 -0.00041 -0.00041 0.58982 D21 2.61779 0.00000 0.00000 -0.00069 -0.00069 2.61710 D22 0.56058 0.00003 0.00000 0.00107 0.00107 0.56166 D23 -1.19586 0.00003 0.00000 0.00089 0.00089 -1.19497 D24 -2.96614 0.00003 0.00000 0.00111 0.00111 -2.96504 D25 -1.54676 0.00002 0.00000 0.00131 0.00131 -1.54545 D26 2.97998 0.00002 0.00000 0.00113 0.00113 2.98111 D27 1.20970 0.00001 0.00000 0.00134 0.00134 1.21104 D28 2.72027 0.00002 0.00000 0.00128 0.00128 2.72155 D29 0.96382 0.00001 0.00000 0.00110 0.00110 0.96493 D30 -0.80646 0.00001 0.00000 0.00132 0.00132 -0.80514 D31 1.60663 0.00001 0.00000 -0.00079 -0.00078 1.60585 D32 -0.58926 -0.00001 0.00000 -0.00103 -0.00103 -0.59029 D33 -2.61676 0.00000 0.00000 -0.00101 -0.00101 -2.61778 D34 -0.58727 0.00001 0.00000 -0.00033 -0.00033 -0.58760 D35 2.72441 -0.00001 0.00000 -0.00086 -0.00086 2.72355 D36 1.14929 0.00001 0.00000 0.00009 0.00009 1.14938 D37 -1.82221 -0.00001 0.00000 -0.00044 -0.00044 -1.82265 D38 2.95372 0.00001 0.00000 -0.00032 -0.00032 2.95341 D39 -0.01778 -0.00001 0.00000 -0.00085 -0.00085 -0.01863 D40 1.10723 -0.00006 0.00000 0.00046 0.00046 1.10770 D41 3.05425 -0.00003 0.00000 0.00045 0.00045 3.05470 D42 -1.12115 -0.00003 0.00000 0.00045 0.00045 -1.12071 D43 -1.00379 -0.00005 0.00000 0.00071 0.00071 -1.00307 D44 0.94323 -0.00002 0.00000 0.00070 0.00070 0.94393 D45 3.05101 -0.00002 0.00000 0.00069 0.00070 3.05171 D46 -3.12693 -0.00004 0.00000 0.00055 0.00055 -3.12638 D47 -1.17992 -0.00001 0.00000 0.00053 0.00053 -1.17938 D48 0.92787 -0.00001 0.00000 0.00053 0.00053 0.92840 D49 0.00016 0.00000 0.00000 -0.00014 -0.00014 0.00002 D50 -2.97216 -0.00001 0.00000 -0.00050 -0.00050 -2.97266 D51 2.97238 0.00002 0.00000 0.00038 0.00038 2.97276 D52 0.00006 0.00000 0.00000 0.00002 0.00002 0.00008 D53 0.58785 0.00000 0.00000 0.00007 0.00007 0.58792 D54 -1.14980 -0.00001 0.00000 -0.00025 -0.00025 -1.15005 D55 -2.95388 0.00000 0.00000 0.00012 0.00012 -2.95376 D56 -2.72373 0.00001 0.00000 0.00044 0.00044 -2.72330 D57 1.82180 0.00000 0.00000 0.00012 0.00012 1.82192 D58 0.01772 0.00001 0.00000 0.00049 0.00049 0.01821 D59 -1.10714 0.00004 0.00000 0.00126 0.00126 -1.10587 D60 -3.05409 0.00003 0.00000 0.00116 0.00116 -3.05293 D61 1.12177 0.00002 0.00000 0.00108 0.00108 1.12284 D62 1.00366 0.00002 0.00000 0.00117 0.00117 1.00483 D63 -0.94329 0.00001 0.00000 0.00107 0.00107 -0.94222 D64 -3.05062 0.00000 0.00000 0.00099 0.00099 -3.04964 D65 3.12679 0.00004 0.00000 0.00137 0.00137 3.12815 D66 1.17984 0.00002 0.00000 0.00126 0.00126 1.18110 D67 -0.92750 0.00002 0.00000 0.00118 0.00118 -0.92632 D68 0.00022 -0.00003 0.00000 -0.00118 -0.00118 -0.00096 D69 -1.86251 -0.00003 0.00000 -0.00077 -0.00077 -1.86328 D70 1.77194 -0.00003 0.00000 -0.00089 -0.00089 1.77105 D71 1.86291 0.00000 0.00000 -0.00097 -0.00097 1.86194 D72 0.00018 0.00000 0.00000 -0.00056 -0.00056 -0.00038 D73 -2.64856 0.00000 0.00000 -0.00068 -0.00068 -2.64923 D74 -1.77290 0.00001 0.00000 -0.00093 -0.00093 -1.77383 D75 2.64755 0.00001 0.00000 -0.00052 -0.00052 2.64703 D76 -0.00118 0.00001 0.00000 -0.00064 -0.00064 -0.00182 D77 1.94941 0.00001 0.00000 0.00021 0.00021 1.94962 D78 -1.20287 0.00002 0.00000 0.00073 0.00073 -1.20214 D79 -0.00544 -0.00001 0.00000 0.00013 0.00013 -0.00531 D80 3.12547 0.00000 0.00000 0.00065 0.00065 3.12612 D81 -2.68650 -0.00001 0.00000 0.00017 0.00017 -2.68634 D82 0.44440 0.00000 0.00000 0.00069 0.00069 0.44509 D83 -0.67708 0.00004 0.00000 -0.00024 -0.00024 -0.67732 D84 1.25870 0.00002 0.00000 -0.00038 -0.00038 1.25831 D85 -2.43725 0.00003 0.00000 -0.00037 -0.00037 -2.43762 D86 -1.94972 -0.00001 0.00000 0.00088 0.00088 -1.94885 D87 1.20157 0.00000 0.00000 0.00134 0.00134 1.20291 D88 0.00514 0.00001 0.00000 0.00081 0.00081 0.00595 D89 -3.12676 0.00002 0.00000 0.00127 0.00127 -3.12549 D90 2.68723 0.00000 0.00000 0.00090 0.00090 2.68812 D91 -0.44467 0.00000 0.00000 0.00136 0.00136 -0.44331 D92 0.67792 0.00000 0.00000 -0.00096 -0.00096 0.67696 D93 -1.25703 -0.00001 0.00000 -0.00118 -0.00118 -1.25821 D94 2.43757 -0.00002 0.00000 -0.00135 -0.00135 2.43623 D95 -0.00855 -0.00001 0.00000 -0.00073 -0.00073 -0.00927 D96 3.12537 -0.00002 0.00000 -0.00109 -0.00109 3.12428 D97 0.00866 0.00002 0.00000 0.00038 0.00038 0.00903 D98 -3.12448 0.00000 0.00000 -0.00003 -0.00003 -3.12451 D99 0.35092 0.00000 0.00000 0.00083 0.00083 0.35175 D100 -0.35268 0.00000 0.00000 0.00168 0.00168 -0.35099 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004502 0.001800 NO RMS Displacement 0.000813 0.001200 YES Predicted change in Energy=-4.987665D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378703 -0.761162 -0.575499 2 6 0 2.378271 0.761689 -0.575745 3 6 0 1.303963 1.357277 0.268449 4 6 0 0.879533 0.698477 1.420166 5 6 0 0.879636 -0.698822 1.419980 6 6 0 1.304210 -1.357214 0.268036 7 6 0 -0.313784 -0.704725 -1.009035 8 6 0 -0.313501 0.703755 -1.009805 9 6 0 -1.480366 1.139951 -0.193896 10 6 0 -1.480647 -1.139362 -0.192117 11 8 0 -2.155007 0.000734 0.288067 12 8 0 -1.954423 -2.219033 0.123570 13 8 0 -1.954056 2.220207 0.119924 14 1 0 3.365065 -1.128815 -0.175494 15 1 0 2.299866 -1.144195 -1.627540 16 1 0 3.364823 1.130075 -0.176852 17 1 0 2.298286 1.144373 -1.627888 18 1 0 1.150678 2.444280 0.167662 19 1 0 0.405848 1.254125 2.243761 20 1 0 0.405971 -1.254775 2.243378 21 1 0 1.151455 -2.444252 0.166962 22 1 0 0.082561 -1.349961 -1.797133 23 1 0 0.084544 1.347889 -1.797898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522851 0.000000 3 C 2.520932 1.490478 0.000000 4 C 2.891493 2.496772 1.393058 0.000000 5 C 2.496602 2.891698 2.394497 1.397298 0.000000 6 C 1.490425 2.520977 2.714491 2.394497 1.393096 7 C 2.727751 3.096008 2.915633 3.048605 2.706362 8 C 3.095572 2.727160 2.162686 2.707049 3.048713 9 C 4.318826 3.895891 2.830809 2.892960 3.399307 10 C 3.896742 4.318844 3.768206 3.398170 2.892035 11 O 4.677687 4.677161 3.715517 3.313144 3.313558 12 O 4.624940 5.305278 4.840254 4.268996 3.467508 13 O 5.305184 4.623882 3.373632 3.469224 4.270911 14 H 1.126092 2.169786 3.259736 3.473183 2.984592 15 H 1.122373 2.178260 3.293017 3.834227 3.391576 16 H 2.169823 1.126104 2.120627 2.985534 3.474319 17 H 2.178314 1.122430 2.151767 3.391507 3.833984 18 H 3.512149 2.211504 1.102375 2.165668 3.394238 19 H 3.987701 3.475997 2.172350 1.100650 2.171886 20 H 3.475829 3.987925 3.395518 2.171895 1.100648 21 H 2.211375 3.512086 3.805940 3.394290 2.165748 22 H 2.666710 3.349797 3.617677 3.896444 3.377739 23 H 3.347465 2.664296 2.399346 3.377822 3.895630 6 7 8 9 10 6 C 0.000000 7 C 2.162072 0.000000 8 C 2.915040 1.408480 0.000000 9 C 3.768697 2.329848 1.489143 0.000000 10 C 2.831012 1.489239 2.329790 2.279314 0.000000 11 O 3.716263 2.360137 2.360053 1.408986 1.408957 12 O 3.373765 2.503521 3.538340 3.407093 1.220578 13 O 4.841092 3.538399 2.503464 1.220582 3.407080 14 H 2.120380 3.795863 4.193595 5.350312 4.845753 15 H 2.151724 2.721553 3.259786 4.643578 4.043853 16 H 3.260470 4.194183 3.795475 4.845229 5.350623 17 H 3.292515 3.259609 2.719853 4.041604 4.642975 18 H 3.805917 3.666810 2.561187 2.958782 4.460472 19 H 3.395531 3.864666 3.377286 3.084317 3.901429 20 H 2.172395 3.376209 3.864799 3.902984 3.082902 21 H 1.102362 2.560439 3.666173 4.461301 2.959668 22 H 2.399459 1.092940 2.234838 3.348547 2.250343 23 H 3.615695 2.234769 1.092905 2.250557 3.348847 11 12 13 14 15 11 O 0.000000 12 O 2.234873 0.000000 13 O 2.234885 4.439241 0.000000 14 H 5.653492 5.438288 6.292557 0.000000 15 H 4.982601 4.724472 5.698130 1.800923 0.000000 16 H 5.653326 6.292945 5.437549 2.258890 2.900161 17 H 4.981025 5.697862 4.721724 2.900836 2.288569 18 H 4.112538 5.602685 3.113175 4.217615 4.173792 19 H 3.457414 4.704138 3.318606 4.504238 4.932161 20 H 3.458057 3.315846 4.706834 3.824009 4.310809 21 H 4.114039 3.114335 5.603891 2.597638 2.495843 22 H 3.343523 2.931499 4.535308 3.667895 2.233281 23 H 3.343900 4.535676 2.931701 4.419059 3.338736 16 17 18 19 20 16 H 0.000000 17 H 1.800892 0.000000 18 H 2.597742 2.496150 0.000000 19 H 3.824956 4.310804 2.506278 0.000000 20 H 4.505533 4.931882 4.306529 2.508900 0.000000 21 H 4.218178 4.173121 4.888532 4.306624 2.506412 22 H 4.421441 3.340626 4.404266 4.818153 4.054551 23 H 3.665442 2.229568 2.490411 4.055495 4.817581 21 22 23 21 H 0.000000 22 H 2.489513 0.000000 23 H 4.402194 2.697851 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401729 0.760471 -0.516522 2 6 0 -2.401030 -0.762380 -0.515600 3 6 0 -1.303066 -1.357140 0.298194 4 6 0 -0.846206 -0.697375 1.436877 5 6 0 -0.846565 0.699923 1.435611 6 6 0 -1.303812 1.357350 0.295684 7 6 0 0.277364 0.704120 -1.026332 8 6 0 0.277313 -0.704360 -1.026002 9 6 0 1.466965 -1.139736 -0.243235 10 6 0 1.466887 1.139578 -0.243231 11 8 0 2.154821 -0.000038 0.218484 12 8 0 1.949246 2.219569 0.058032 13 8 0 1.949573 -2.219673 0.057837 14 1 0 -3.376396 1.128280 -0.088941 15 1 0 -2.352881 1.142697 -1.570675 16 1 0 -3.375786 -1.130610 -0.088556 17 1 0 -2.350900 -1.145871 -1.569295 18 1 0 -1.152511 -2.444197 0.193935 19 1 0 -0.349215 -1.252307 2.247112 20 1 0 -0.349799 1.256592 2.244789 21 1 0 -1.154186 2.444333 0.189469 22 1 0 -0.141326 1.348679 -1.803351 23 1 0 -0.142845 -1.349171 -1.801970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577059 0.8581462 0.6509959 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 468.6244890855 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000269 -0.000031 -0.000206 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515046242310E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-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 0.000054376 -0.000035531 -0.000028491 2 6 0.000037613 0.000065124 -0.000009779 3 6 -0.000035089 0.000006128 0.000032302 4 6 -0.000005207 -0.000052342 -0.000019898 5 6 -0.000016448 0.000049976 -0.000014033 6 6 -0.000074241 -0.000018961 0.000067649 7 6 -0.000003959 -0.000021216 -0.000008823 8 6 0.000030340 0.000016356 -0.000002914 9 6 -0.000023917 -0.000003092 0.000024194 10 6 -0.000029849 0.000005477 0.000012818 11 8 -0.000027900 -0.000000154 0.000023727 12 8 0.000006893 0.000028953 -0.000006669 13 8 0.000009998 -0.000032433 -0.000004467 14 1 0.000029149 -0.000016047 -0.000000715 15 1 -0.000002760 -0.000017058 -0.000038658 16 1 0.000006879 0.000011760 0.000009781 17 1 0.000014162 0.000007892 -0.000009889 18 1 0.000000707 -0.000007654 -0.000004256 19 1 0.000007337 -0.000010867 -0.000011647 20 1 0.000009384 0.000009682 -0.000010885 21 1 -0.000005432 -0.000006807 0.000009775 22 1 0.000041193 0.000007524 0.000010402 23 1 -0.000023229 0.000013288 -0.000019526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074241 RMS 0.000025385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080215 RMS 0.000014724 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 4 5 6 7 8 9 11 12 13 14 15 19 20 21 22 24 25 27 28 29 32 33 34 35 37 38 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 --- -0.06128 -0.00203 0.00282 0.00633 0.00799 Eigenvalues --- 0.01085 0.01649 0.01712 0.01943 0.02030 Eigenvalues --- 0.02151 0.02572 0.02946 0.03224 0.03432 Eigenvalues --- 0.03464 0.03825 0.04222 0.04395 0.04455 Eigenvalues --- 0.04786 0.05505 0.06091 0.06576 0.06946 Eigenvalues --- 0.07162 0.07303 0.07929 0.08590 0.09087 Eigenvalues --- 0.09172 0.10830 0.11310 0.14093 0.15730 Eigenvalues --- 0.15845 0.17806 0.21067 0.21637 0.24119 Eigenvalues --- 0.24998 0.25839 0.30393 0.30462 0.31041 Eigenvalues --- 0.31926 0.32599 0.32745 0.32880 0.33083 Eigenvalues --- 0.33381 0.33545 0.34785 0.34816 0.36389 Eigenvalues --- 0.39307 0.44298 0.44736 0.49939 0.58788 Eigenvalues --- 0.65230 0.99598 1.075491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D75 D73 R17 1 0.54231 0.53959 0.13472 -0.13313 -0.12830 D82 R13 R8 D34 D53 1 -0.12607 -0.12482 -0.12125 0.11962 -0.11683 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.08198 0.00123 -0.00001 -0.06128 2 R2 -0.05268 -0.02282 0.00002 -0.00203 3 R3 0.06593 0.00652 -0.00002 0.00282 4 R4 0.06324 0.00642 0.00001 0.00633 5 R5 -0.05258 -0.02570 0.00000 0.00799 6 R6 0.06597 0.00577 -0.00001 0.01085 7 R7 0.06334 0.00558 0.00000 0.01649 8 R8 0.01641 -0.12125 0.00000 0.01712 9 R9 -0.32532 0.53959 0.00000 0.01943 10 R10 0.03730 -0.00224 0.00000 0.02030 11 R11 -0.02304 0.11520 0.00000 0.02151 12 R12 0.03245 0.00289 0.00000 0.02572 13 R13 0.01649 -0.12482 -0.00001 0.02946 14 R14 0.03245 0.00302 0.00000 0.03224 15 R15 -0.32753 0.54231 -0.00001 0.03432 16 R16 0.03728 -0.00188 0.00000 0.03464 17 R17 0.04979 -0.12830 0.00000 0.03825 18 R18 0.02516 0.00656 0.00000 0.04222 19 R19 0.03016 -0.00470 0.00001 0.04395 20 R20 0.02485 0.00747 -0.00001 0.04455 21 R21 0.03008 -0.00368 0.00001 0.04786 22 R22 0.02222 -0.00327 0.00001 0.05505 23 R23 0.04467 -0.00408 0.00001 0.06091 24 R24 0.02208 -0.00294 0.00001 0.06576 25 R25 0.04466 -0.00420 -0.00001 0.06946 26 R26 -0.25116 0.03331 0.00000 0.07162 27 R27 -0.25699 0.03935 0.00000 0.07303 28 A1 0.01406 0.01793 0.00001 0.07929 29 A2 -0.00452 -0.01156 -0.00002 0.08590 30 A3 -0.02609 0.00010 -0.00001 0.09087 31 A4 0.01190 -0.02297 -0.00001 0.09172 32 A5 -0.01168 0.00982 0.00000 0.10830 33 A6 0.01779 0.00514 0.00000 0.11310 34 A7 0.01390 0.01910 0.00001 0.14093 35 A8 -0.00448 -0.01299 0.00000 0.15730 36 A9 -0.02607 -0.00046 0.00000 0.15845 37 A10 0.01201 -0.02397 -0.00001 0.17806 38 A11 -0.01160 0.01162 -0.00002 0.21067 39 A12 0.01769 0.00504 -0.00003 0.21637 40 A13 -0.00194 0.02556 -0.00002 0.24119 41 A14 0.02274 -0.06275 0.00000 0.24998 42 A15 -0.00893 0.00027 0.00015 0.25839 43 A16 -0.03766 -0.02967 -0.00002 0.30393 44 A17 0.01657 0.02303 0.00000 0.30462 45 A18 0.00111 -0.03437 0.00000 0.31041 46 A19 -0.00954 0.01699 0.00000 0.31926 47 A20 0.01072 0.01564 -0.00001 0.32599 48 A21 0.01612 -0.03122 0.00001 0.32745 49 A22 -0.00961 0.01688 0.00000 0.32880 50 A23 0.01618 -0.03064 0.00005 0.33083 51 A24 0.01069 0.01554 -0.00001 0.33381 52 A25 -0.00191 0.02570 0.00001 0.33545 53 A26 0.02374 -0.06395 0.00000 0.34785 54 A27 -0.00922 -0.00099 -0.00004 0.34816 55 A28 -0.03793 -0.03003 -0.00006 0.36389 56 A29 0.01663 0.02333 0.00000 0.39307 57 A30 0.00097 -0.03047 -0.00003 0.44298 58 A31 0.01223 -0.01355 0.00000 0.44736 59 A32 0.06267 -0.02436 -0.00001 0.49939 60 A33 -0.00331 -0.08527 0.00002 0.58788 61 A34 -0.01459 0.01758 0.00001 0.65230 62 A35 -0.02426 0.03196 0.00000 0.99598 63 A36 0.00665 0.01427 -0.00004 1.07549 64 A37 0.01227 -0.01750 0.000001000.00000 65 A38 0.06122 -0.02261 0.000001000.00000 66 A39 -0.00385 -0.08265 0.000001000.00000 67 A40 -0.01426 0.01737 0.000001000.00000 68 A41 -0.02432 0.03356 0.000001000.00000 69 A42 0.00742 0.01238 0.000001000.00000 70 A43 0.03107 -0.00935 0.000001000.00000 71 A44 0.08868 0.01020 0.000001000.00000 72 A45 -0.11994 -0.00079 0.000001000.00000 73 A46 0.03115 -0.00917 0.000001000.00000 74 A47 0.08854 0.01040 0.000001000.00000 75 A48 -0.11988 -0.00136 0.000001000.00000 76 A49 -0.03134 -0.01604 0.000001000.00000 77 A50 -0.02918 0.06175 0.000001000.00000 78 A51 -0.02922 0.06214 0.000001000.00000 79 A52 0.01412 0.06254 0.000001000.00000 80 A53 0.01749 0.05791 0.000001000.00000 81 D1 -0.00054 0.00108 0.000001000.00000 82 D2 0.02058 -0.02605 0.000001000.00000 83 D3 0.02457 -0.02773 0.000001000.00000 84 D4 -0.02159 0.02671 0.000001000.00000 85 D5 -0.00047 -0.00042 0.000001000.00000 86 D6 0.00352 -0.00210 0.000001000.00000 87 D7 -0.02566 0.02712 0.000001000.00000 88 D8 -0.00454 -0.00001 0.000001000.00000 89 D9 -0.00055 -0.00169 0.000001000.00000 90 D10 0.00187 0.11092 0.000001000.00000 91 D11 -0.02860 0.04232 0.000001000.00000 92 D12 -0.01686 -0.02559 0.000001000.00000 93 D13 0.01323 0.09164 0.000001000.00000 94 D14 -0.01724 0.02305 0.000001000.00000 95 D15 -0.00550 -0.04486 0.000001000.00000 96 D16 0.03484 0.09012 0.000001000.00000 97 D17 0.00437 0.02152 0.000001000.00000 98 D18 0.01611 -0.04639 0.000001000.00000 99 D19 -0.04096 0.02952 0.000001000.00000 100 D20 -0.04987 0.05955 0.000001000.00000 101 D21 -0.03194 0.04027 0.000001000.00000 102 D22 -0.00115 -0.11393 0.000001000.00000 103 D23 0.02960 -0.04642 0.000001000.00000 104 D24 0.01817 0.02502 0.000001000.00000 105 D25 -0.01255 -0.09290 0.000001000.00000 106 D26 0.01820 -0.02539 0.000001000.00000 107 D27 0.00678 0.04605 0.000001000.00000 108 D28 -0.03414 -0.09165 0.000001000.00000 109 D29 -0.00339 -0.02414 0.000001000.00000 110 D30 -0.01481 0.04731 0.000001000.00000 111 D31 0.03802 -0.02366 0.000001000.00000 112 D32 0.04705 -0.05605 0.000001000.00000 113 D33 0.02901 -0.03646 0.000001000.00000 114 D34 0.00920 0.11962 0.000001000.00000 115 D35 -0.10744 0.11332 0.000001000.00000 116 D36 0.01274 0.03358 0.000001000.00000 117 D37 -0.10390 0.02728 0.000001000.00000 118 D38 -0.00504 -0.01953 0.000001000.00000 119 D39 -0.12168 -0.02584 0.000001000.00000 120 D40 -0.02569 0.00918 0.000001000.00000 121 D41 -0.01233 0.01342 0.000001000.00000 122 D42 -0.00081 0.00853 0.000001000.00000 123 D43 -0.02164 -0.00006 0.000001000.00000 124 D44 -0.00828 0.00418 0.000001000.00000 125 D45 0.00324 -0.00072 0.000001000.00000 126 D46 -0.03004 -0.00902 0.000001000.00000 127 D47 -0.01668 -0.00478 0.000001000.00000 128 D48 -0.00516 -0.00967 0.000001000.00000 129 D49 -0.00036 -0.00137 0.000001000.00000 130 D50 -0.11569 -0.01482 0.000001000.00000 131 D51 0.11526 0.00960 0.000001000.00000 132 D52 -0.00007 -0.00385 0.000001000.00000 133 D53 -0.00897 -0.11683 0.000001000.00000 134 D54 -0.01354 -0.02922 0.000001000.00000 135 D55 0.00456 0.01945 0.000001000.00000 136 D56 0.10738 -0.10797 0.000001000.00000 137 D57 0.10281 -0.02036 0.000001000.00000 138 D58 0.12091 0.02830 0.000001000.00000 139 D59 0.02909 -0.00894 0.000001000.00000 140 D60 0.01549 -0.01392 0.000001000.00000 141 D61 0.00448 -0.01020 0.000001000.00000 142 D62 0.02518 0.00012 0.000001000.00000 143 D63 0.01158 -0.00487 0.000001000.00000 144 D64 0.00057 -0.00115 0.000001000.00000 145 D65 0.03356 0.01019 0.000001000.00000 146 D66 0.01996 0.00521 0.000001000.00000 147 D67 0.00894 0.00893 0.000001000.00000 148 D68 -0.00204 0.00039 0.000001000.00000 149 D69 -0.07015 0.02581 0.000001000.00000 150 D70 -0.00869 -0.10748 0.000001000.00000 151 D71 0.06754 -0.02526 0.000001000.00000 152 D72 -0.00057 0.00015 0.000001000.00000 153 D73 0.06089 -0.13313 0.000001000.00000 154 D74 0.00391 0.10931 0.000001000.00000 155 D75 -0.06420 0.13472 0.000001000.00000 156 D76 -0.00274 0.00144 0.000001000.00000 157 D77 0.15146 0.00352 0.000001000.00000 158 D78 0.12586 -0.01377 0.000001000.00000 159 D79 0.11755 0.02256 0.000001000.00000 160 D80 0.09195 0.00528 0.000001000.00000 161 D81 0.18688 -0.10878 0.000001000.00000 162 D82 0.16128 -0.12607 0.000001000.00000 163 D83 -0.03955 0.01412 0.000001000.00000 164 D84 -0.03280 -0.06082 0.000001000.00000 165 D85 -0.11110 0.09194 0.000001000.00000 166 D86 -0.15006 -0.00009 0.000001000.00000 167 D87 -0.12446 -0.00741 0.000001000.00000 168 D88 -0.11657 -0.02282 0.000001000.00000 169 D89 -0.09098 -0.03013 0.000001000.00000 170 D90 -0.18415 0.10851 0.000001000.00000 171 D91 -0.15856 0.10120 0.000001000.00000 172 D92 0.03754 -0.01355 0.000001000.00000 173 D93 0.03115 0.06394 0.000001000.00000 174 D94 0.10716 -0.08801 0.000001000.00000 175 D95 0.19036 0.03711 0.000001000.00000 176 D96 0.17129 0.04298 0.000001000.00000 177 D97 -0.19073 -0.03700 0.000001000.00000 178 D98 -0.17165 -0.02341 0.000001000.00000 179 D99 0.01939 0.05420 0.000001000.00000 180 D100 -0.01545 -0.05725 0.000001000.00000 RFO step: Lambda0=1.615709649D-09 Lambda=-2.02883413D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05498053 RMS(Int)= 0.00267002 Iteration 2 RMS(Cart)= 0.00284577 RMS(Int)= 0.00086700 Iteration 3 RMS(Cart)= 0.00000773 RMS(Int)= 0.00086697 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87777 0.00008 0.00000 0.01891 0.01920 2.89698 R2 2.81649 0.00008 0.00000 0.02045 0.02045 2.83694 R3 2.12801 0.00003 0.00000 0.00604 0.00604 2.13404 R4 2.12098 0.00003 0.00000 0.00651 0.00667 2.12765 R5 2.81660 0.00003 0.00000 0.00691 0.00597 2.82257 R6 2.12803 0.00001 0.00000 0.00407 0.00407 2.13210 R7 2.12109 0.00001 0.00000 0.00065 0.00125 2.12233 R8 2.63250 -0.00001 0.00000 -0.00729 -0.00702 2.62548 R9 4.08689 -0.00001 0.00000 0.00609 0.00630 4.09319 R10 2.08319 -0.00001 0.00000 -0.00221 -0.00221 2.08097 R11 2.64051 -0.00005 0.00000 -0.00894 -0.00822 2.63229 R12 2.07993 -0.00002 0.00000 -0.00398 -0.00398 2.07595 R13 2.63257 -0.00002 0.00000 -0.00615 -0.00574 2.62683 R14 2.07992 -0.00002 0.00000 -0.00280 -0.00280 2.07713 R15 4.08572 -0.00001 0.00000 0.00492 0.00437 4.09009 R16 2.08316 0.00001 0.00000 0.00172 0.00172 2.08488 R17 2.66164 0.00001 0.00000 0.00062 -0.00056 2.66108 R18 2.81425 0.00004 0.00000 0.00733 0.00727 2.82152 R19 2.06536 0.00002 0.00000 0.00300 0.00276 2.06812 R20 2.81407 0.00004 0.00000 0.00537 0.00534 2.81941 R21 2.06529 0.00002 0.00000 0.00272 0.00201 2.06730 R22 2.66260 -0.00001 0.00000 -0.00075 -0.00061 2.66198 R23 2.30656 -0.00003 0.00000 -0.00158 -0.00158 2.30499 R24 2.66254 -0.00001 0.00000 -0.00163 -0.00150 2.66104 R25 2.30656 -0.00003 0.00000 -0.00161 -0.00161 2.30495 R26 4.22029 0.00001 0.00000 -0.01232 -0.01230 4.20799 R27 4.21327 0.00003 0.00000 0.20236 0.20293 4.41621 A1 1.98210 -0.00003 0.00000 -0.00520 -0.00732 1.97479 A2 1.90370 0.00001 0.00000 -0.00011 0.00004 1.90374 A3 1.91888 0.00002 0.00000 0.00290 0.00464 1.92352 A4 1.87535 0.00001 0.00000 0.00816 0.00942 1.88477 A5 1.92131 0.00000 0.00000 -0.00166 -0.00230 1.91901 A6 1.85778 0.00000 0.00000 -0.00395 -0.00421 1.85357 A7 1.98199 -0.00002 0.00000 -0.00611 -0.00856 1.97343 A8 1.90374 0.00001 0.00000 -0.00184 -0.00202 1.90172 A9 1.91890 0.00001 0.00000 0.00797 0.01080 1.92970 A10 1.87560 0.00000 0.00000 -0.00988 -0.00847 1.86713 A11 1.92125 -0.00001 0.00000 0.00668 0.00545 1.92669 A12 1.85765 0.00000 0.00000 0.00324 0.00281 1.86046 A13 2.09312 0.00001 0.00000 -0.01324 -0.01349 2.07963 A14 1.65445 0.00001 0.00000 0.02855 0.02681 1.68126 A15 2.02914 -0.00001 0.00000 0.00436 0.00450 2.03364 A16 1.68895 -0.00001 0.00000 0.00057 0.00131 1.69026 A17 2.09387 0.00001 0.00000 0.00539 0.00559 2.09946 A18 1.71119 0.00000 0.00000 -0.02010 -0.01931 1.69188 A19 2.06324 0.00002 0.00000 0.00243 0.00167 2.06491 A20 2.10717 -0.00001 0.00000 0.00102 0.00142 2.10859 A21 2.10014 -0.00001 0.00000 -0.00239 -0.00202 2.09812 A22 2.06320 0.00001 0.00000 0.00440 0.00378 2.06698 A23 2.10016 -0.00001 0.00000 -0.00274 -0.00238 2.09777 A24 2.10719 0.00000 0.00000 -0.00243 -0.00219 2.10500 A25 2.09290 0.00000 0.00000 0.00893 0.00861 2.10152 A26 1.65542 0.00000 0.00000 0.00020 -0.00176 1.65366 A27 2.02903 0.00000 0.00000 -0.00008 0.00039 2.02942 A28 1.68879 -0.00001 0.00000 -0.01213 -0.01112 1.67767 A29 2.09396 0.00000 0.00000 -0.00347 -0.00348 2.09048 A30 1.71099 0.00000 0.00000 -0.00144 -0.00119 1.70980 A31 1.87755 0.00001 0.00000 -0.00895 -0.01007 1.86748 A32 1.74596 0.00000 0.00000 0.01420 0.01503 1.76099 A33 1.54717 -0.00001 0.00000 -0.00328 -0.00327 1.54389 A34 1.86744 -0.00002 0.00000 -0.00362 -0.00333 1.86410 A35 2.20173 0.00000 0.00000 0.00397 0.00348 2.20521 A36 2.10295 0.00001 0.00000 -0.00058 -0.00018 2.10276 A37 1.87759 0.00000 0.00000 0.00803 0.00733 1.88492 A38 1.74537 0.00001 0.00000 -0.03594 -0.03542 1.70994 A39 1.54651 0.00000 0.00000 0.01743 0.01730 1.56382 A40 1.86760 -0.00002 0.00000 -0.00267 -0.00257 1.86502 A41 2.20166 0.00001 0.00000 0.00494 0.00368 2.20534 A42 2.10347 0.00000 0.00000 0.00090 0.00216 2.10563 A43 1.90263 0.00003 0.00000 0.00649 0.00626 1.90889 A44 2.35210 -0.00001 0.00000 -0.00098 -0.00087 2.35124 A45 2.02842 -0.00002 0.00000 -0.00553 -0.00542 2.02300 A46 1.90266 0.00003 0.00000 0.00650 0.00623 1.90889 A47 2.35205 -0.00001 0.00000 -0.00119 -0.00106 2.35099 A48 2.02844 -0.00002 0.00000 -0.00533 -0.00519 2.02325 A49 1.88441 -0.00003 0.00000 -0.00680 -0.00691 1.87751 A50 1.74402 -0.00001 0.00000 0.03847 0.03616 1.78019 A51 1.74503 0.00000 0.00000 -0.06685 -0.06855 1.67648 A52 1.82440 0.00003 0.00000 -0.04365 -0.04657 1.77783 A53 1.82641 0.00001 0.00000 0.02400 0.01969 1.84610 D1 0.00073 0.00000 0.00000 -0.12518 -0.12491 -0.12418 D2 2.09192 0.00000 0.00000 -0.14297 -0.14244 1.94947 D3 -2.16045 0.00001 0.00000 -0.13562 -0.13407 -2.29452 D4 -2.09018 0.00000 0.00000 -0.13210 -0.13213 -2.22231 D5 0.00101 0.00000 0.00000 -0.14989 -0.14966 -0.14866 D6 2.03183 0.00001 0.00000 -0.14253 -0.14129 1.89053 D7 2.16206 -0.00001 0.00000 -0.12892 -0.12971 2.03235 D8 -2.02994 -0.00001 0.00000 -0.14671 -0.14724 -2.17718 D9 0.00088 0.00000 0.00000 -0.13935 -0.13887 -0.13799 D10 -0.56278 0.00001 0.00000 0.08742 0.08819 -0.47460 D11 1.19419 0.00000 0.00000 0.07509 0.07573 1.26992 D12 2.96452 0.00000 0.00000 0.07355 0.07354 3.03806 D13 1.54417 0.00001 0.00000 0.08971 0.09016 1.63432 D14 -2.98205 0.00000 0.00000 0.07738 0.07770 -2.90435 D15 -1.21172 0.00000 0.00000 0.07584 0.07551 -1.13621 D16 -2.72279 0.00001 0.00000 0.08869 0.08918 -2.63360 D17 -0.96582 0.00000 0.00000 0.07636 0.07673 -0.88909 D18 0.80451 0.00000 0.00000 0.07482 0.07454 0.87905 D19 -1.60650 0.00001 0.00000 -0.08309 -0.08220 -1.68870 D20 0.58982 -0.00001 0.00000 -0.08885 -0.08991 0.49991 D21 2.61710 0.00000 0.00000 -0.08225 -0.08229 2.53482 D22 0.56166 -0.00001 0.00000 0.10085 0.10042 0.66208 D23 -1.19497 0.00000 0.00000 0.08557 0.08573 -1.10924 D24 -2.96504 0.00000 0.00000 0.09263 0.09265 -2.87239 D25 -1.54545 -0.00001 0.00000 0.11384 0.11394 -1.43151 D26 2.98111 0.00000 0.00000 0.09857 0.09925 3.08036 D27 1.21104 0.00000 0.00000 0.10563 0.10617 1.31721 D28 2.72155 -0.00001 0.00000 0.11199 0.11250 2.83405 D29 0.96493 0.00000 0.00000 0.09671 0.09781 1.06274 D30 -0.80514 0.00000 0.00000 0.10377 0.10473 -0.70041 D31 1.60585 -0.00001 0.00000 -0.08558 -0.08463 1.52121 D32 -0.59029 0.00001 0.00000 -0.08820 -0.08533 -0.67562 D33 -2.61778 0.00000 0.00000 -0.08172 -0.07965 -2.69743 D34 -0.58760 -0.00001 0.00000 -0.02422 -0.02324 -0.61084 D35 2.72355 0.00000 0.00000 -0.03103 -0.03033 2.69322 D36 1.14938 0.00000 0.00000 0.00676 0.00591 1.15529 D37 -1.82265 0.00000 0.00000 -0.00004 -0.00118 -1.82383 D38 2.95341 -0.00001 0.00000 -0.01527 -0.01471 2.93869 D39 -0.01863 -0.00001 0.00000 -0.02207 -0.02180 -0.04042 D40 1.10770 0.00002 0.00000 0.04950 0.04962 1.15732 D41 3.05470 0.00000 0.00000 0.03436 0.03462 3.08932 D42 -1.12071 0.00001 0.00000 0.03584 0.03713 -1.08357 D43 -1.00307 0.00001 0.00000 0.05754 0.05792 -0.94516 D44 0.94393 0.00000 0.00000 0.04239 0.04291 0.98684 D45 3.05171 0.00000 0.00000 0.04388 0.04543 3.09714 D46 -3.12638 0.00001 0.00000 0.05637 0.05613 -3.07026 D47 -1.17938 -0.00001 0.00000 0.04123 0.04112 -1.13826 D48 0.92840 0.00000 0.00000 0.04272 0.04364 0.97204 D49 0.00002 0.00000 0.00000 -0.02561 -0.02599 -0.02597 D50 -2.97266 0.00000 0.00000 -0.02026 -0.02064 -2.99330 D51 2.97276 0.00000 0.00000 -0.01849 -0.01860 2.95416 D52 0.00008 0.00000 0.00000 -0.01315 -0.01326 -0.01317 D53 0.58792 0.00000 0.00000 -0.00428 -0.00537 0.58255 D54 -1.15005 0.00000 0.00000 0.00087 0.00164 -1.14841 D55 -2.95376 0.00000 0.00000 0.01100 0.01077 -2.94300 D56 -2.72330 0.00000 0.00000 -0.00967 -0.01076 -2.73405 D57 1.82192 0.00000 0.00000 -0.00452 -0.00374 1.81818 D58 0.01821 0.00000 0.00000 0.00560 0.00538 0.02359 D59 -1.10587 -0.00002 0.00000 0.04840 0.04891 -1.05696 D60 -3.05293 0.00000 0.00000 0.04936 0.04968 -3.00325 D61 1.12284 -0.00001 0.00000 0.04948 0.04931 1.17215 D62 1.00483 -0.00001 0.00000 0.05550 0.05553 1.06036 D63 -0.94222 0.00000 0.00000 0.05646 0.05629 -0.88593 D64 -3.04964 -0.00001 0.00000 0.05658 0.05592 -2.99371 D65 3.12815 -0.00001 0.00000 0.04869 0.04907 -3.10596 D66 1.18110 0.00000 0.00000 0.04965 0.04983 1.23093 D67 -0.92632 -0.00001 0.00000 0.04977 0.04946 -0.87685 D68 -0.00096 0.00001 0.00000 -0.06635 -0.06659 -0.06755 D69 -1.86328 0.00001 0.00000 -0.02801 -0.02860 -1.89188 D70 1.77105 0.00001 0.00000 -0.03441 -0.03569 1.73536 D71 1.86194 0.00000 0.00000 -0.05557 -0.05522 1.80672 D72 -0.00038 0.00000 0.00000 -0.01723 -0.01723 -0.01761 D73 -2.64923 0.00000 0.00000 -0.02364 -0.02432 -2.67356 D74 -1.77383 0.00001 0.00000 -0.05662 -0.05572 -1.82955 D75 2.64703 0.00001 0.00000 -0.01828 -0.01773 2.62930 D76 -0.00182 0.00001 0.00000 -0.02469 -0.02482 -0.02664 D77 1.94962 0.00000 0.00000 0.00377 0.00308 1.95270 D78 -1.20214 0.00000 0.00000 0.00188 0.00133 -1.20081 D79 -0.00531 0.00000 0.00000 0.00898 0.00912 0.00381 D80 3.12612 0.00000 0.00000 0.00709 0.00737 3.13349 D81 -2.68634 -0.00001 0.00000 0.00833 0.00826 -2.67807 D82 0.44509 0.00000 0.00000 0.00645 0.00651 0.45160 D83 -0.67732 -0.00001 0.00000 -0.06018 -0.05900 -0.73632 D84 1.25831 -0.00001 0.00000 -0.07302 -0.07341 1.18491 D85 -2.43762 -0.00001 0.00000 -0.07470 -0.07454 -2.51216 D86 -1.94885 0.00000 0.00000 0.02666 0.02686 -1.92199 D87 1.20291 0.00000 0.00000 0.02962 0.02982 1.23273 D88 0.00595 0.00000 0.00000 0.02016 0.02020 0.02615 D89 -3.12549 0.00000 0.00000 0.02312 0.02316 -3.10232 D90 2.68812 0.00000 0.00000 0.02759 0.02743 2.71555 D91 -0.44331 0.00000 0.00000 0.03055 0.03039 -0.41292 D92 0.67696 0.00000 0.00000 -0.07382 -0.07432 0.60264 D93 -1.25821 0.00000 0.00000 -0.09867 -0.09817 -1.35638 D94 2.43623 0.00000 0.00000 -0.10520 -0.10506 2.33117 D95 -0.00927 0.00000 0.00000 -0.01445 -0.01435 -0.02362 D96 3.12428 0.00000 0.00000 -0.01678 -0.01668 3.10760 D97 0.00903 0.00000 0.00000 0.00367 0.00352 0.01255 D98 -3.12451 0.00000 0.00000 0.00515 0.00489 -3.11963 D99 0.35175 0.00000 0.00000 0.12328 0.12392 0.47567 D100 -0.35099 0.00001 0.00000 0.13816 0.13663 -0.21437 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.287816 0.001800 NO RMS Displacement 0.055007 0.001200 NO Predicted change in Energy=-5.911500D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.375646 -0.741124 -0.618050 2 6 0 2.406415 0.789159 -0.531924 3 6 0 1.278264 1.353128 0.268180 4 6 0 0.854642 0.681162 1.408042 5 6 0 0.893010 -0.711256 1.406649 6 6 0 1.323006 -1.360278 0.255069 7 6 0 -0.332868 -0.738495 -0.992337 8 6 0 -0.307262 0.668676 -1.039215 9 6 0 -1.464801 1.149677 -0.230073 10 6 0 -1.492604 -1.120759 -0.133157 11 8 0 -2.144798 0.043555 0.316210 12 8 0 -1.976281 -2.178448 0.234376 13 8 0 -1.930215 2.245506 0.035126 14 1 0 3.378752 -1.149066 -0.297657 15 1 0 2.230136 -1.067756 -1.685662 16 1 0 3.362173 1.108636 -0.024547 17 1 0 2.421969 1.241870 -1.559613 18 1 0 1.086903 2.431754 0.155940 19 1 0 0.358756 1.219702 2.227112 20 1 0 0.438037 -1.277625 2.231510 21 1 0 1.186867 -2.450757 0.157471 22 1 0 0.032900 -1.420070 -1.766537 23 1 0 0.102980 1.283325 -1.845861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533014 0.000000 3 C 2.524984 1.493638 0.000000 4 C 2.905409 2.486591 1.389344 0.000000 5 C 2.509683 2.880921 2.388768 1.392948 0.000000 6 C 1.501246 2.532433 2.713807 2.390856 1.390058 7 C 2.734254 3.170076 2.925669 3.031078 2.694189 8 C 3.059887 2.763314 2.166021 2.709104 3.054032 9 C 4.298219 3.899666 2.795362 2.877976 3.420702 10 C 3.916963 4.359949 3.736161 3.336433 2.868772 11 O 4.682198 4.689222 3.665329 3.255040 3.314676 12 O 4.661737 5.348077 4.802627 4.191538 3.429243 13 O 5.280818 4.609648 3.338411 3.476708 4.312090 14 H 1.129288 2.181063 3.315599 3.553910 3.045530 15 H 1.125902 2.193243 3.253342 3.810735 3.387829 16 H 2.178783 1.128260 2.118524 2.919376 3.384833 17 H 2.195667 1.123091 2.158997 3.402629 3.866669 18 H 3.510993 2.216390 1.101204 2.164781 3.388271 19 H 4.000955 3.462739 2.168112 1.098546 2.164992 20 H 3.487428 3.972742 3.388437 2.165296 1.099168 21 H 2.222043 3.529819 3.806593 3.388691 2.161634 22 H 2.696006 3.469660 3.658091 3.894662 3.363230 23 H 3.281909 2.697489 2.419780 3.393447 3.896322 6 7 8 9 10 6 C 0.000000 7 C 2.164383 0.000000 8 C 2.906820 1.408185 0.000000 9 C 3.782473 2.329702 1.491968 0.000000 10 C 2.852324 1.493085 2.329819 2.272674 0.000000 11 O 3.741678 2.367908 2.367381 1.408662 1.408160 12 O 3.399283 2.505812 3.537481 3.399079 1.219725 13 O 4.861430 3.537155 2.504911 1.219747 3.398760 14 H 2.139207 3.798325 4.176217 5.361790 4.874215 15 H 2.162149 2.675462 3.141890 4.548439 4.033841 16 H 3.214331 4.242857 3.832475 4.831521 5.343300 17 H 3.357375 3.439880 2.836911 4.108911 4.789643 18 H 3.800668 3.658520 2.545689 2.881652 4.399748 19 H 3.387482 3.831154 3.378772 3.060723 3.804756 20 H 2.167100 3.358295 3.878298 3.946134 3.056736 21 H 1.103270 2.561931 3.659964 4.488280 3.005482 22 H 2.398925 1.094402 2.237759 3.347749 2.254923 23 H 3.590406 2.237459 1.093970 2.255342 3.355423 11 12 13 14 15 11 O 0.000000 12 O 2.229886 0.000000 13 O 2.230167 4.428678 0.000000 14 H 5.684082 5.478966 6.310229 0.000000 15 H 4.937869 4.755431 5.589931 1.803465 0.000000 16 H 5.619363 6.274635 5.413446 2.274221 2.962683 17 H 5.080357 5.853339 4.742571 2.867847 2.321004 18 H 4.021575 5.535630 3.025274 4.275581 4.116436 19 H 3.361942 4.579391 3.331136 4.594116 4.903502 20 H 3.476338 3.260208 4.779662 3.880853 4.312760 21 H 4.164947 3.175779 5.637912 2.589576 2.529474 22 H 3.349985 2.935233 4.531695 3.664121 2.226772 23 H 3.356201 4.542530 2.932198 4.363960 3.174592 16 17 18 19 20 16 H 0.000000 17 H 1.805039 0.000000 18 H 2.638195 2.478174 0.000000 19 H 3.755372 4.312381 2.507792 0.000000 20 H 4.397113 4.965527 4.299827 2.498589 0.000000 21 H 4.175448 4.255508 4.883534 4.294352 2.497724 22 H 4.529122 3.582792 4.432086 4.798314 4.021045 23 H 3.737652 2.336957 2.508824 4.081493 4.826560 21 22 23 21 H 0.000000 22 H 2.468959 0.000000 23 H 4.373959 2.705466 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.405940 0.716857 -0.571874 2 6 0 -2.427416 -0.809132 -0.426861 3 6 0 -1.269356 -1.339246 0.353414 4 6 0 -0.808376 -0.623342 1.451256 5 6 0 -0.852432 0.767910 1.398535 6 6 0 -1.325572 1.371574 0.239229 7 6 0 0.287610 0.707394 -1.041812 8 6 0 0.266084 -0.700607 -1.034466 9 6 0 1.453495 -1.147391 -0.249350 10 6 0 1.475477 1.125155 -0.239471 11 8 0 2.147904 -0.019481 0.230173 12 8 0 1.967559 2.197346 0.070352 13 8 0 1.932461 -2.231092 0.040420 14 1 0 -3.398724 1.133936 -0.231702 15 1 0 -2.299655 1.003118 -1.655577 16 1 0 -3.363301 -1.111717 0.125888 17 1 0 -2.477508 -1.300571 -1.435480 18 1 0 -1.077704 -2.420831 0.275342 19 1 0 -0.281611 -1.129048 2.271978 20 1 0 -0.370844 1.366421 2.184683 21 1 0 -1.197410 2.457929 0.095658 22 1 0 -0.108112 1.358089 -1.827762 23 1 0 -0.169960 -1.346550 -1.802186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2618306 0.8579242 0.6512863 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 468.6795750845 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.011002 -0.001899 0.000496 Ang= 1.28 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) = -0.508086653551E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 -0.003548330 0.002441762 0.003045883 2 6 -0.002125809 -0.005593807 0.000474201 3 6 0.003754668 0.001101979 -0.005102795 4 6 -0.000363311 0.003324056 0.003082676 5 6 0.000126828 -0.003791791 0.001141966 6 6 0.006643810 0.000788897 -0.006994772 7 6 -0.001284955 0.000572882 0.000678956 8 6 -0.002446293 -0.000346909 0.000996628 9 6 0.001320574 -0.000077910 -0.001066721 10 6 0.001348057 -0.000337283 -0.001375272 11 8 0.002469702 -0.000119498 -0.002202886 12 8 -0.000311656 -0.002437551 0.000293434 13 8 -0.000191054 0.002681073 0.000304372 14 1 -0.003024124 0.001311481 -0.000051535 15 1 -0.000026205 0.001314695 0.002669278 16 1 -0.001051108 -0.000658704 -0.001104093 17 1 -0.000669522 -0.001837569 0.001028860 18 1 0.000436818 0.000830619 0.000225365 19 1 -0.001112515 0.000980098 0.001166740 20 1 -0.000640087 -0.000880202 0.001011695 21 1 0.000795594 0.000798819 -0.000444043 22 1 -0.000317061 0.000635204 0.001018760 23 1 0.000215979 -0.000700341 0.001203305 ------------------------------------------------------------------- Cartesian Forces: Max 0.006994772 RMS 0.002136642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006507785 RMS 0.001242979 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 18 37 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 --- -0.06155 -0.00183 0.00101 0.00618 0.00810 Eigenvalues --- 0.01098 0.01655 0.01713 0.01951 0.02034 Eigenvalues --- 0.02161 0.02578 0.02924 0.03204 0.03432 Eigenvalues --- 0.03481 0.03838 0.04314 0.04354 0.04457 Eigenvalues --- 0.04811 0.05534 0.06058 0.06525 0.06949 Eigenvalues --- 0.07123 0.07322 0.07906 0.08566 0.09096 Eigenvalues --- 0.09164 0.10729 0.11376 0.14036 0.15733 Eigenvalues --- 0.15849 0.17794 0.21066 0.21729 0.24077 Eigenvalues --- 0.24998 0.26630 0.30285 0.30660 0.31029 Eigenvalues --- 0.31909 0.32619 0.32751 0.32913 0.33222 Eigenvalues --- 0.33391 0.33559 0.34785 0.34865 0.36514 Eigenvalues --- 0.39320 0.44295 0.44720 0.49919 0.58783 Eigenvalues --- 0.65234 0.99598 1.075721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D75 D73 R17 1 0.54449 0.53853 0.13511 -0.12999 -0.12803 R13 R8 D82 D53 D34 1 -0.12543 -0.12396 -0.12325 -0.11830 0.11805 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04470 0.00243 0.00036 -0.06155 2 R2 -0.01952 -0.02147 0.00051 -0.00183 3 R3 0.05479 0.00815 -0.00069 0.00101 4 R4 0.05247 0.00814 -0.00057 0.00618 5 R5 -0.03043 -0.02408 -0.00038 0.00810 6 R6 0.05311 0.00688 0.00006 0.01098 7 R7 0.05029 0.00499 -0.00032 0.01655 8 R8 0.01451 -0.12396 -0.00012 0.01713 9 R9 -0.28303 0.53853 0.00001 0.01951 10 R10 0.02742 -0.00223 0.00026 0.02034 11 R11 -0.02869 0.11434 -0.00019 0.02161 12 R12 0.02068 0.00229 -0.00003 0.02578 13 R13 0.01372 -0.12543 0.00001 0.02924 14 R14 0.02170 0.00269 0.00008 0.03204 15 R15 -0.28607 0.54449 0.00007 0.03432 16 R16 0.03082 -0.00118 -0.00010 0.03481 17 R17 0.04480 -0.12803 -0.00032 0.03838 18 R18 0.02648 0.00750 -0.00079 0.04314 19 R19 0.02743 -0.00489 0.00008 0.04354 20 R20 0.02442 0.00883 0.00017 0.04457 21 R21 0.02493 -0.00146 0.00025 0.04811 22 R22 0.01688 -0.00360 -0.00047 0.05534 23 R23 0.03245 -0.00444 -0.00038 0.06058 24 R24 0.01607 -0.00326 0.00013 0.06525 25 R25 0.03241 -0.00455 0.00040 0.06949 26 R26 -0.18547 0.02750 -0.00023 0.07123 27 R27 -0.00519 0.03955 0.00009 0.07322 28 A1 0.00251 0.01386 -0.00034 0.07906 29 A2 -0.00293 -0.01076 0.00009 0.08566 30 A3 -0.01408 0.00178 0.00068 0.09096 31 A4 0.01837 -0.02200 0.00008 0.09164 32 A5 -0.01348 0.01284 -0.00035 0.10729 33 A6 0.01102 0.00283 -0.00025 0.11376 34 A7 -0.00278 0.02229 -0.00030 0.14036 35 A8 -0.00389 -0.01379 -0.00001 0.15733 36 A9 -0.00823 -0.00149 -0.00005 0.15849 37 A10 0.00429 -0.02471 -0.00063 0.17794 38 A11 -0.00310 0.00869 0.00059 0.21066 39 A12 0.01529 0.00699 0.00218 0.21729 40 A13 -0.01882 0.02772 0.00085 0.24077 41 A14 0.04532 -0.06317 -0.00002 0.24998 42 A15 -0.00173 -0.00079 -0.01290 0.26630 43 A16 -0.01998 -0.02912 0.00060 0.30285 44 A17 0.01410 0.02349 0.00087 0.30660 45 A18 -0.00803 -0.03553 0.00025 0.31029 46 A19 -0.00710 0.01728 0.00019 0.31909 47 A20 0.00806 0.01583 -0.00159 0.32619 48 A21 0.01334 -0.03189 0.00110 0.32751 49 A22 -0.00696 0.01842 -0.00128 0.32913 50 A23 0.01441 -0.03200 -0.00450 0.33222 51 A24 0.00629 0.01538 0.00196 0.33391 52 A25 0.00101 0.02470 -0.00208 0.33559 53 A26 0.02253 -0.06655 0.00004 0.34785 54 A27 -0.00763 -0.00053 0.00382 0.34865 55 A28 -0.03223 -0.02868 0.00565 0.36514 56 A29 0.00776 0.02215 0.00087 0.39320 57 A30 0.00771 -0.02966 0.00118 0.44295 58 A31 0.00153 -0.01314 -0.00017 0.44720 59 A32 0.07009 -0.02454 -0.00054 0.49919 60 A33 0.00503 -0.08509 -0.00247 0.58783 61 A34 -0.01562 0.01786 0.00040 0.65234 62 A35 -0.02219 0.03142 -0.00014 0.99598 63 A36 0.00281 0.01440 0.00334 1.07572 64 A37 0.01589 -0.01778 0.000001000.00000 65 A38 0.02370 -0.02139 0.000001000.00000 66 A39 0.02456 -0.08191 0.000001000.00000 67 A40 -0.01283 0.01598 0.000001000.00000 68 A41 -0.02328 0.03650 0.000001000.00000 69 A42 0.00552 0.00906 0.000001000.00000 70 A43 0.02919 -0.00763 0.000001000.00000 71 A44 0.06599 0.01009 0.000001000.00000 72 A45 -0.09539 -0.00240 0.000001000.00000 73 A46 0.02945 -0.00857 0.000001000.00000 74 A47 0.06562 0.01108 0.000001000.00000 75 A48 -0.09525 -0.00265 0.000001000.00000 76 A49 -0.02759 -0.01681 0.000001000.00000 77 A50 -0.00010 0.06298 0.000001000.00000 78 A51 -0.08657 0.05985 0.000001000.00000 79 A52 -0.04028 0.05832 0.000001000.00000 80 A53 0.01759 0.06364 0.000001000.00000 81 D1 -0.10917 -0.00115 0.000001000.00000 82 D2 -0.10815 -0.02749 0.000001000.00000 83 D3 -0.09665 -0.02806 0.000001000.00000 84 D4 -0.13202 0.02521 0.000001000.00000 85 D5 -0.13101 -0.00113 0.000001000.00000 86 D6 -0.11951 -0.00170 0.000001000.00000 87 D7 -0.13563 0.02704 0.000001000.00000 88 D8 -0.13462 0.00069 0.000001000.00000 89 D9 -0.12312 0.00012 0.000001000.00000 90 D10 0.06325 0.11182 0.000001000.00000 91 D11 0.03934 0.04213 0.000001000.00000 92 D12 0.05837 -0.02610 0.000001000.00000 93 D13 0.07385 0.09184 0.000001000.00000 94 D14 0.04994 0.02215 0.000001000.00000 95 D15 0.06897 -0.04608 0.000001000.00000 96 D16 0.09001 0.08980 0.000001000.00000 97 D17 0.06609 0.02011 0.000001000.00000 98 D18 0.08513 -0.04813 0.000001000.00000 99 D19 -0.10254 0.02812 0.000001000.00000 100 D20 -0.11885 0.05621 0.000001000.00000 101 D21 -0.09796 0.03835 0.000001000.00000 102 D22 0.10037 -0.11231 0.000001000.00000 103 D23 0.10114 -0.04721 0.000001000.00000 104 D24 0.08661 0.02684 0.000001000.00000 105 D25 0.10399 -0.09203 0.000001000.00000 106 D26 0.10476 -0.02693 0.000001000.00000 107 D27 0.09023 0.04711 0.000001000.00000 108 D28 0.08508 -0.09101 0.000001000.00000 109 D29 0.08584 -0.02591 0.000001000.00000 110 D30 0.07132 0.04814 0.000001000.00000 111 D31 -0.04626 -0.02452 0.000001000.00000 112 D32 -0.03439 -0.05862 0.000001000.00000 113 D33 -0.04640 -0.03773 0.000001000.00000 114 D34 -0.02802 0.11805 0.000001000.00000 115 D35 -0.12896 0.11258 0.000001000.00000 116 D36 0.00872 0.03343 0.000001000.00000 117 D37 -0.09221 0.02796 0.000001000.00000 118 D38 -0.00974 -0.02096 0.000001000.00000 119 D39 -0.11067 -0.02643 0.000001000.00000 120 D40 0.02035 0.01461 0.000001000.00000 121 D41 0.02022 0.01856 0.000001000.00000 122 D42 0.03151 0.01309 0.000001000.00000 123 D43 0.03438 0.00488 0.000001000.00000 124 D44 0.03426 0.00883 0.000001000.00000 125 D45 0.04555 0.00336 0.000001000.00000 126 D46 0.02594 -0.00530 0.000001000.00000 127 D47 0.02582 -0.00135 0.000001000.00000 128 D48 0.03710 -0.00682 0.000001000.00000 129 D49 -0.02251 -0.00114 0.000001000.00000 130 D50 -0.11145 -0.01435 0.000001000.00000 131 D51 0.07731 0.00886 0.000001000.00000 132 D52 -0.01163 -0.00435 0.000001000.00000 133 D53 0.00364 -0.11830 0.000001000.00000 134 D54 -0.00336 -0.02743 0.000001000.00000 135 D55 0.00539 0.01969 0.000001000.00000 136 D56 0.09380 -0.10994 0.000001000.00000 137 D57 0.08679 -0.01906 0.000001000.00000 138 D58 0.09555 0.02805 0.000001000.00000 139 D59 0.06465 -0.00681 0.000001000.00000 140 D60 0.05291 -0.01215 0.000001000.00000 141 D61 0.04316 -0.00712 0.000001000.00000 142 D62 0.06441 0.00197 0.000001000.00000 143 D63 0.05267 -0.00337 0.000001000.00000 144 D64 0.04292 0.00166 0.000001000.00000 145 D65 0.06666 0.01201 0.000001000.00000 146 D66 0.05492 0.00667 0.000001000.00000 147 D67 0.04517 0.01170 0.000001000.00000 148 D68 -0.06080 0.00176 0.000001000.00000 149 D69 -0.08843 0.02625 0.000001000.00000 150 D70 -0.02644 -0.10440 0.000001000.00000 151 D71 0.01213 -0.02382 0.000001000.00000 152 D72 -0.01550 0.00066 0.000001000.00000 153 D73 0.04649 -0.12999 0.000001000.00000 154 D74 -0.05861 0.11062 0.000001000.00000 155 D75 -0.08624 0.13511 0.000001000.00000 156 D76 -0.02425 0.00446 0.000001000.00000 157 D77 0.12324 0.00484 0.000001000.00000 158 D78 0.10110 -0.01100 0.000001000.00000 159 D79 0.09854 0.02323 0.000001000.00000 160 D80 0.07640 0.00740 0.000001000.00000 161 D81 0.17237 -0.10741 0.000001000.00000 162 D82 0.15023 -0.12325 0.000001000.00000 163 D83 -0.07878 0.01454 0.000001000.00000 164 D84 -0.07830 -0.06037 0.000001000.00000 165 D85 -0.16364 0.09241 0.000001000.00000 166 D86 -0.09420 -0.00130 0.000001000.00000 167 D87 -0.07208 -0.00786 0.000001000.00000 168 D88 -0.07148 -0.02433 0.000001000.00000 169 D89 -0.04936 -0.03089 0.000001000.00000 170 D90 -0.13845 0.10636 0.000001000.00000 171 D91 -0.11633 0.09979 0.000001000.00000 172 D92 -0.04360 -0.01148 0.000001000.00000 173 D93 -0.07650 0.06540 0.000001000.00000 174 D94 -0.00079 -0.08466 0.000001000.00000 175 D95 0.13297 0.03929 0.000001000.00000 176 D96 0.11665 0.04460 0.000001000.00000 177 D97 -0.14309 -0.03834 0.000001000.00000 178 D98 -0.12664 -0.02594 0.000001000.00000 179 D99 0.10956 0.06245 0.000001000.00000 180 D100 0.11604 -0.04953 0.000001000.00000 RFO step: Lambda0=2.061057505D-06 Lambda=-2.10896558D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.661 Iteration 1 RMS(Cart)= 0.04427878 RMS(Int)= 0.00153853 Iteration 2 RMS(Cart)= 0.00133512 RMS(Int)= 0.00049505 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00049505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89698 -0.00628 0.00000 -0.02756 -0.02794 2.86904 R2 2.83694 -0.00651 0.00000 -0.03449 -0.03430 2.80264 R3 2.13404 -0.00317 0.00000 -0.01329 -0.01329 2.12076 R4 2.12765 -0.00262 0.00000 -0.01040 -0.00993 2.11772 R5 2.82257 -0.00218 0.00000 -0.01367 -0.01278 2.80979 R6 2.13210 -0.00157 0.00000 -0.00531 -0.00531 2.12679 R7 2.12233 -0.00166 0.00000 -0.00720 -0.00702 2.11532 R8 2.62548 0.00315 0.00000 0.01645 0.01658 2.64206 R9 4.09319 0.00054 0.00000 -0.00467 -0.00533 4.08786 R10 2.08097 0.00071 0.00000 0.00184 0.00184 2.08281 R11 2.63229 0.00416 0.00000 0.01143 0.01159 2.64388 R12 2.07595 0.00185 0.00000 0.00531 0.00531 2.08126 R13 2.62683 0.00241 0.00000 0.01310 0.01313 2.63996 R14 2.07713 0.00148 0.00000 0.00514 0.00514 2.08227 R15 4.09009 0.00081 0.00000 0.00355 0.00309 4.09318 R16 2.08488 -0.00085 0.00000 -0.00323 -0.00323 2.08165 R17 2.66108 -0.00044 0.00000 0.00017 0.00053 2.66161 R18 2.82152 -0.00286 0.00000 -0.01177 -0.01177 2.80975 R19 2.06812 -0.00196 0.00000 -0.00530 -0.00536 2.06276 R20 2.81941 -0.00271 0.00000 -0.00662 -0.00655 2.81286 R21 2.06730 -0.00173 0.00000 -0.00519 -0.00510 2.06221 R22 2.66198 0.00073 0.00000 0.00051 0.00043 2.66242 R23 2.30499 0.00255 0.00000 0.00161 0.00161 2.30659 R24 2.66104 0.00082 0.00000 0.00175 0.00161 2.66265 R25 2.30495 0.00233 0.00000 0.00182 0.00182 2.30676 R26 4.20799 -0.00141 0.00000 -0.15879 -0.15856 4.04943 R27 4.41621 -0.00118 0.00000 0.22000 0.21973 4.63594 A1 1.97479 0.00218 0.00000 0.00471 0.00471 1.97950 A2 1.90374 -0.00039 0.00000 -0.00010 0.00032 1.90406 A3 1.92352 -0.00158 0.00000 -0.00088 -0.00178 1.92174 A4 1.88477 -0.00104 0.00000 -0.00065 -0.00092 1.88385 A5 1.91901 0.00033 0.00000 -0.00458 -0.00399 1.91502 A6 1.85357 0.00040 0.00000 0.00135 0.00153 1.85510 A7 1.97343 0.00145 0.00000 0.00832 0.00797 1.98140 A8 1.90172 -0.00032 0.00000 -0.00585 -0.00529 1.89644 A9 1.92970 -0.00117 0.00000 -0.00438 -0.00568 1.92402 A10 1.86713 -0.00042 0.00000 -0.00836 -0.00853 1.85860 A11 1.92669 0.00029 0.00000 0.01038 0.01143 1.93812 A12 1.86046 0.00011 0.00000 -0.00105 -0.00086 1.85960 A13 2.07963 -0.00061 0.00000 -0.01083 -0.01084 2.06879 A14 1.68126 -0.00069 0.00000 0.02665 0.02584 1.70710 A15 2.03364 0.00086 0.00000 -0.00131 -0.00112 2.03252 A16 1.69026 0.00062 0.00000 -0.01082 -0.01061 1.67966 A17 2.09946 -0.00032 0.00000 0.00636 0.00618 2.10564 A18 1.69188 0.00021 0.00000 -0.00061 -0.00024 1.69164 A19 2.06491 -0.00223 0.00000 -0.01195 -0.01201 2.05290 A20 2.10859 0.00093 0.00000 0.00442 0.00443 2.11302 A21 2.09812 0.00131 0.00000 0.00667 0.00665 2.10477 A22 2.06698 -0.00084 0.00000 -0.00249 -0.00267 2.06431 A23 2.09777 0.00061 0.00000 0.00276 0.00279 2.10056 A24 2.10500 0.00028 0.00000 0.00048 0.00059 2.10559 A25 2.10152 -0.00006 0.00000 0.00280 0.00290 2.10441 A26 1.65366 0.00007 0.00000 -0.01866 -0.01939 1.63426 A27 2.02942 0.00018 0.00000 -0.00275 -0.00276 2.02666 A28 1.67767 0.00031 0.00000 0.01761 0.01785 1.69551 A29 2.09048 -0.00025 0.00000 -0.00040 -0.00044 2.09004 A30 1.70980 -0.00003 0.00000 0.00135 0.00165 1.71146 A31 1.86748 -0.00028 0.00000 0.00051 -0.00043 1.86704 A32 1.76099 0.00030 0.00000 -0.03888 -0.03784 1.72315 A33 1.54389 -0.00003 0.00000 0.02518 0.02486 1.56875 A34 1.86410 0.00118 0.00000 0.00601 0.00564 1.86974 A35 2.20521 -0.00068 0.00000 -0.00431 -0.00376 2.20146 A36 2.10276 -0.00054 0.00000 0.00221 0.00215 2.10491 A37 1.88492 0.00019 0.00000 0.00145 0.00000 1.88492 A38 1.70994 -0.00025 0.00000 0.00886 0.01000 1.71994 A39 1.56382 0.00011 0.00000 -0.00887 -0.00905 1.55477 A40 1.86502 0.00138 0.00000 0.00221 0.00206 1.86708 A41 2.20534 -0.00135 0.00000 0.00194 0.00294 2.20828 A42 2.10563 -0.00008 0.00000 -0.00437 -0.00497 2.10066 A43 1.90889 -0.00251 0.00000 -0.00865 -0.00868 1.90021 A44 2.35124 0.00026 0.00000 0.00022 0.00019 2.35143 A45 2.02300 0.00225 0.00000 0.00830 0.00829 2.03129 A46 1.90889 -0.00235 0.00000 -0.00900 -0.00914 1.89975 A47 2.35099 0.00020 0.00000 0.00018 0.00022 2.35121 A48 2.02325 0.00215 0.00000 0.00870 0.00874 2.03199 A49 1.87751 0.00230 0.00000 0.00922 0.00896 1.88646 A50 1.78019 0.00061 0.00000 0.04359 0.04365 1.82383 A51 1.67648 0.00026 0.00000 -0.04232 -0.04325 1.63324 A52 1.77783 -0.00101 0.00000 0.01580 0.01473 1.79255 A53 1.84610 -0.00063 0.00000 -0.04665 -0.04734 1.79876 D1 -0.12418 0.00000 0.00000 -0.03004 -0.03004 -0.15422 D2 1.94947 0.00017 0.00000 -0.03927 -0.03935 1.91012 D3 -2.29452 -0.00056 0.00000 -0.04654 -0.04672 -2.34124 D4 -2.22231 0.00017 0.00000 -0.03220 -0.03216 -2.25448 D5 -0.14866 0.00033 0.00000 -0.04143 -0.04148 -0.19014 D6 1.89053 -0.00039 0.00000 -0.04870 -0.04884 1.84169 D7 2.03235 0.00081 0.00000 -0.03327 -0.03319 1.99916 D8 -2.17718 0.00098 0.00000 -0.04250 -0.04250 -2.21968 D9 -0.13799 0.00025 0.00000 -0.04977 -0.04987 -0.18785 D10 -0.47460 -0.00069 0.00000 0.01558 0.01531 -0.45929 D11 1.26992 -0.00029 0.00000 0.02539 0.02493 1.29485 D12 3.03806 -0.00026 0.00000 0.01671 0.01632 3.05438 D13 1.63432 -0.00051 0.00000 0.01798 0.01807 1.65239 D14 -2.90435 -0.00012 0.00000 0.02780 0.02769 -2.87666 D15 -1.13621 -0.00008 0.00000 0.01912 0.01908 -1.11712 D16 -2.63360 -0.00044 0.00000 0.01679 0.01726 -2.61635 D17 -0.88909 -0.00005 0.00000 0.02660 0.02688 -0.86221 D18 0.87905 -0.00001 0.00000 0.01792 0.01827 0.89732 D19 -1.68870 -0.00124 0.00000 0.01479 0.01539 -1.67330 D20 0.49991 0.00066 0.00000 0.01694 0.01734 0.51725 D21 2.53482 -0.00018 0.00000 0.01460 0.01507 2.54989 D22 0.66208 0.00042 0.00000 0.03033 0.03034 0.69242 D23 -1.10924 0.00025 0.00000 0.02964 0.03013 -1.07911 D24 -2.87239 0.00019 0.00000 0.01649 0.01688 -2.85551 D25 -1.43151 0.00023 0.00000 0.03820 0.03787 -1.39363 D26 3.08036 0.00006 0.00000 0.03751 0.03766 3.11802 D27 1.31721 0.00000 0.00000 0.02435 0.02441 1.34162 D28 2.83405 0.00019 0.00000 0.03875 0.03782 2.87187 D29 1.06274 0.00001 0.00000 0.03806 0.03761 1.10034 D30 -0.70041 -0.00004 0.00000 0.02491 0.02436 -0.67606 D31 1.52121 0.00082 0.00000 0.03610 0.03523 1.55644 D32 -0.67562 -0.00041 0.00000 0.02094 0.02064 -0.65499 D33 -2.69743 -0.00012 0.00000 0.02612 0.02538 -2.67204 D34 -0.61084 0.00071 0.00000 -0.00848 -0.00848 -0.61932 D35 2.69322 0.00057 0.00000 -0.00308 -0.00272 2.69051 D36 1.15529 0.00012 0.00000 0.01373 0.01288 1.16817 D37 -1.82383 -0.00002 0.00000 0.01913 0.01864 -1.80518 D38 2.93869 0.00068 0.00000 0.00785 0.00745 2.94615 D39 -0.04042 0.00054 0.00000 0.01325 0.01322 -0.02721 D40 1.15732 -0.00209 0.00000 -0.08532 -0.08551 1.07181 D41 3.08932 -0.00064 0.00000 -0.07897 -0.07925 3.01007 D42 -1.08357 -0.00073 0.00000 -0.08414 -0.08501 -1.16859 D43 -0.94516 -0.00145 0.00000 -0.07749 -0.07743 -1.02258 D44 0.98684 0.00000 0.00000 -0.07115 -0.07116 0.91568 D45 3.09714 -0.00008 0.00000 -0.07632 -0.07693 3.02021 D46 -3.07026 -0.00130 0.00000 -0.08156 -0.08146 3.13146 D47 -1.13826 0.00015 0.00000 -0.07521 -0.07520 -1.21346 D48 0.97204 0.00006 0.00000 -0.08038 -0.08097 0.89107 D49 -0.02597 0.00021 0.00000 0.00134 0.00153 -0.02444 D50 -2.99330 -0.00009 0.00000 -0.00355 -0.00316 -2.99646 D51 2.95416 0.00031 0.00000 -0.00423 -0.00441 2.94975 D52 -0.01317 0.00002 0.00000 -0.00912 -0.00910 -0.02227 D53 0.58255 -0.00021 0.00000 -0.00272 -0.00264 0.57991 D54 -1.14841 -0.00047 0.00000 0.00791 0.00867 -1.13974 D55 -2.94300 -0.00056 0.00000 -0.00435 -0.00414 -2.94714 D56 -2.73405 0.00012 0.00000 0.00243 0.00229 -2.73176 D57 1.81818 -0.00014 0.00000 0.01305 0.01360 1.83177 D58 0.02359 -0.00023 0.00000 0.00080 0.00079 0.02438 D59 -1.05696 0.00153 0.00000 -0.06488 -0.06504 -1.12200 D60 -3.00325 0.00020 0.00000 -0.05590 -0.05610 -3.05935 D61 1.17215 0.00074 0.00000 -0.06015 -0.05981 1.11234 D62 1.06036 0.00153 0.00000 -0.06245 -0.06280 0.99756 D63 -0.88593 0.00021 0.00000 -0.05347 -0.05386 -0.93979 D64 -2.99371 0.00074 0.00000 -0.05772 -0.05757 -3.05128 D65 -3.10596 0.00134 0.00000 -0.05854 -0.05867 3.11855 D66 1.23093 0.00001 0.00000 -0.04956 -0.04973 1.18120 D67 -0.87685 0.00055 0.00000 -0.05382 -0.05344 -0.93030 D68 -0.06755 -0.00024 0.00000 0.07664 0.07676 0.00921 D69 -1.89188 -0.00061 0.00000 0.06519 0.06465 -1.82723 D70 1.73536 -0.00062 0.00000 0.06694 0.06610 1.80146 D71 1.80672 0.00047 0.00000 0.03564 0.03642 1.84314 D72 -0.01761 0.00010 0.00000 0.02420 0.02431 0.00670 D73 -2.67356 0.00009 0.00000 0.02594 0.02577 -2.64779 D74 -1.82955 0.00032 0.00000 0.04490 0.04594 -1.78361 D75 2.62930 -0.00004 0.00000 0.03345 0.03383 2.66313 D76 -0.02664 -0.00005 0.00000 0.03519 0.03528 0.00864 D77 1.95270 0.00007 0.00000 -0.05415 -0.05442 1.89827 D78 -1.20081 0.00009 0.00000 -0.06731 -0.06762 -1.26843 D79 0.00381 -0.00013 0.00000 -0.04107 -0.04073 -0.03692 D80 3.13349 -0.00011 0.00000 -0.05423 -0.05392 3.07957 D81 -2.67807 0.00009 0.00000 -0.04735 -0.04752 -2.72559 D82 0.45160 0.00011 0.00000 -0.06051 -0.06071 0.39090 D83 -0.73632 0.00099 0.00000 0.03276 0.03406 -0.70226 D84 1.18491 0.00046 0.00000 0.05185 0.05186 1.23677 D85 -2.51216 0.00072 0.00000 0.06282 0.06308 -2.44908 D86 -1.92199 -0.00059 0.00000 -0.00591 -0.00495 -1.92694 D87 1.23273 -0.00037 0.00000 0.00760 0.00822 1.24094 D88 0.02615 -0.00011 0.00000 -0.00036 -0.00053 0.02562 D89 -3.10232 0.00012 0.00000 0.01315 0.01264 -3.08969 D90 2.71555 -0.00056 0.00000 -0.00001 0.00061 2.71616 D91 -0.41292 -0.00033 0.00000 0.01350 0.01378 -0.39914 D92 0.60264 0.00027 0.00000 0.03428 0.03192 0.63455 D93 -1.35638 0.00033 0.00000 0.03888 0.03825 -1.31813 D94 2.33117 0.00003 0.00000 0.03891 0.03776 2.36892 D95 -0.02362 0.00000 0.00000 -0.02546 -0.02521 -0.04883 D96 3.10760 -0.00018 0.00000 -0.03617 -0.03569 3.07191 D97 0.01255 0.00009 0.00000 0.04075 0.04045 0.05300 D98 -3.11963 0.00008 0.00000 0.05119 0.05096 -3.06867 D99 0.47567 0.00033 0.00000 -0.05175 -0.05222 0.42344 D100 -0.21437 -0.00073 0.00000 -0.06287 -0.06200 -0.27636 Item Value Threshold Converged? Maximum Force 0.006508 0.000450 NO RMS Force 0.001243 0.000300 NO Maximum Displacement 0.209268 0.001800 NO RMS Displacement 0.044493 0.001200 NO Predicted change in Energy=-1.024527D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.348842 -0.753824 -0.605409 2 6 0 2.414781 0.761206 -0.532209 3 6 0 1.294111 1.367721 0.233975 4 6 0 0.858710 0.728846 1.398877 5 6 0 0.880516 -0.669926 1.418427 6 6 0 1.305108 -1.341313 0.269259 7 6 0 -0.320402 -0.721341 -1.021086 8 6 0 -0.326378 0.687098 -1.027059 9 6 0 -1.467041 1.120476 -0.174585 10 6 0 -1.460862 -1.160496 -0.174190 11 8 0 -2.101651 -0.021569 0.352648 12 8 0 -1.943091 -2.241621 0.123636 13 8 0 -1.953531 2.198792 0.126115 14 1 0 3.339677 -1.179836 -0.295219 15 1 0 2.183386 -1.081541 -1.664220 16 1 0 3.361733 1.055073 0.000295 17 1 0 2.479763 1.196150 -1.561582 18 1 0 1.129304 2.448035 0.090601 19 1 0 0.366417 1.293124 2.206478 20 1 0 0.422537 -1.222323 2.254653 21 1 0 1.160456 -2.430270 0.187511 22 1 0 0.064781 -1.366747 -1.812668 23 1 0 0.044461 1.334805 -1.823194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518230 0.000000 3 C 2.513559 1.486876 0.000000 4 C 2.904474 2.480221 1.398118 0.000000 5 C 2.501786 2.864801 2.392905 1.399079 0.000000 6 C 1.483094 2.508846 2.709286 2.400180 1.397006 7 C 2.701612 3.149313 2.923356 3.057706 2.719572 8 C 3.067711 2.786454 2.163202 2.700249 3.046065 9 C 4.273122 3.914781 2.802144 2.835185 3.354736 10 C 3.855539 4.340706 3.761431 3.380025 2.873872 11 O 4.610961 4.668390 3.670887 3.228227 3.232580 12 O 4.600624 5.332744 4.849640 4.277851 3.481303 13 O 5.269106 4.645664 3.354026 3.418971 4.234553 14 H 1.122256 2.163155 3.309748 3.559245 3.040404 15 H 1.120649 2.175019 3.223793 3.796687 3.371884 16 H 2.159845 1.125449 2.104142 2.885754 3.338136 17 H 2.175731 1.119379 2.158526 3.407419 3.862679 18 H 3.496227 2.210370 1.102177 2.177250 3.398043 19 H 4.003338 3.461089 2.181043 1.101354 2.176899 20 H 3.479957 3.958538 3.398692 2.174778 1.101890 21 H 2.202602 3.503833 3.800626 3.396832 2.166178 22 H 2.655200 3.419102 3.630057 3.916101 3.404549 23 H 3.339991 2.759361 2.407208 3.378155 3.902056 6 7 8 9 10 6 C 0.000000 7 C 2.166019 0.000000 8 C 2.908030 1.408464 0.000000 9 C 3.733927 2.328870 1.488502 0.000000 10 C 2.807122 1.486856 2.329816 2.280981 0.000000 11 O 3.654406 2.355775 2.357412 1.408890 1.409015 12 O 3.373805 2.500952 3.537691 3.408703 1.220687 13 O 4.813685 3.536998 2.502529 1.220597 3.408478 14 H 2.117588 3.759425 4.178635 5.330152 4.802104 15 H 2.139437 2.610041 3.135757 4.515917 3.937889 16 H 3.169339 4.213903 3.846170 4.832382 5.310048 17 H 3.342232 3.436543 2.901599 4.184107 4.796579 18 H 3.797628 3.658201 2.543437 2.928095 4.449783 19 H 3.402090 3.866130 3.361993 3.010122 3.876439 20 H 2.175978 3.396087 3.869935 3.867869 3.074133 21 H 1.101560 2.563998 3.661125 4.432003 2.935041 22 H 2.423526 1.091565 2.233487 3.349040 2.248274 23 H 3.623424 2.237016 1.091274 2.246884 3.348395 11 12 13 14 15 11 O 0.000000 12 O 2.237458 0.000000 13 O 2.236797 4.440426 0.000000 14 H 5.600836 5.404671 6.293703 0.000000 15 H 4.853126 4.644354 5.574940 1.794669 0.000000 16 H 5.579594 6.246964 5.438377 2.254470 2.953681 17 H 5.112384 5.849776 4.848474 2.826383 2.299185 18 H 4.075129 5.606565 3.093097 4.265683 4.080244 19 H 3.355065 4.708130 3.245043 4.605898 4.891085 20 H 3.380970 3.343113 4.677649 3.874707 4.298601 21 H 4.058380 3.109932 5.579327 2.558440 2.508856 22 H 3.345373 2.923393 4.532717 3.614213 2.142864 23 H 3.343627 4.531152 2.922028 4.417757 3.230944 16 17 18 19 20 16 H 0.000000 17 H 1.799232 0.000000 18 H 2.632914 2.473998 0.000000 19 H 3.727711 4.321333 2.528389 0.000000 20 H 4.348279 4.964357 4.319047 2.516534 0.000000 21 H 4.126534 4.236841 4.879366 4.309337 2.505341 22 H 4.474588 3.530386 4.394109 4.829019 4.085578 23 H 3.795741 2.453235 2.465517 4.042728 4.828114 21 22 23 21 H 0.000000 22 H 2.516407 0.000000 23 H 4.411822 2.701649 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356892 0.802921 -0.523920 2 6 0 -2.450776 -0.711172 -0.462858 3 6 0 -1.315556 -1.347696 0.256108 4 6 0 -0.825350 -0.729627 1.410413 5 6 0 -0.818123 0.669027 1.444124 6 6 0 -1.270445 1.360515 0.317681 7 6 0 0.294314 0.721676 -1.036961 8 6 0 0.271568 -0.686467 -1.056620 9 6 0 1.433397 -1.151183 -0.250498 10 6 0 1.473396 1.129336 -0.228059 11 8 0 2.109693 -0.027464 0.264140 12 8 0 1.987889 2.197540 0.062308 13 8 0 1.908554 -2.241993 0.021931 14 1 0 -3.326999 1.245326 -0.173738 15 1 0 -2.223351 1.138169 -1.584877 16 1 0 -3.383543 -0.991628 0.100992 17 1 0 -2.561841 -1.134119 -1.493290 18 1 0 -1.177952 -2.429538 0.096492 19 1 0 -0.315607 -1.311862 2.194088 20 1 0 -0.319030 1.203574 2.268337 21 1 0 -1.106847 2.447165 0.241131 22 1 0 -0.106187 1.382724 -1.807758 23 1 0 -0.140935 -1.318446 -1.844859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587549 0.8659796 0.6556525 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 469.3185850445 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 -0.017372 0.000296 0.007483 Ang= -2.17 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) = -0.504811235912E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-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 0.002176109 -0.000121026 -0.002549034 2 6 0.001297971 0.001589391 -0.001031472 3 6 -0.003517552 0.000048085 0.004230882 4 6 0.000375798 -0.001091723 -0.002995672 5 6 0.000872979 0.000392122 -0.001756580 6 6 -0.005473952 -0.000404675 0.006094940 7 6 0.000702133 0.000737108 0.000570661 8 6 0.001819646 0.000374715 0.000778961 9 6 -0.000837601 -0.000632888 -0.000677125 10 6 -0.000823583 0.000193366 -0.000280340 11 8 -0.002501477 0.000101637 0.000204635 12 8 0.000276360 0.000444942 0.000962977 13 8 0.000242834 -0.000113375 0.000884545 14 1 0.002424700 -0.000856503 0.000861711 15 1 0.000795738 -0.000423098 -0.002146318 16 1 0.001754786 0.000927946 -0.000132948 17 1 -0.001403072 0.000427788 -0.001333428 18 1 -0.000047853 -0.000102467 0.001095218 19 1 0.000341147 -0.000505926 -0.000837493 20 1 0.000291650 0.000533341 -0.000917018 21 1 -0.000397731 -0.000796545 0.000144321 22 1 0.000216103 -0.000683416 -0.000412159 23 1 0.001414866 -0.000038798 -0.000759267 ------------------------------------------------------------------- Cartesian Forces: Max 0.006094940 RMS 0.001582326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005169141 RMS 0.000829602 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 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 --- -0.06147 -0.00032 0.00128 0.00648 0.00845 Eigenvalues --- 0.01102 0.01652 0.01713 0.01952 0.02032 Eigenvalues --- 0.02198 0.02588 0.02941 0.03200 0.03438 Eigenvalues --- 0.03469 0.03824 0.04314 0.04355 0.04460 Eigenvalues --- 0.04860 0.05539 0.06058 0.06558 0.06904 Eigenvalues --- 0.07128 0.07366 0.07861 0.08616 0.09112 Eigenvalues --- 0.09217 0.10773 0.11345 0.14009 0.15727 Eigenvalues --- 0.15843 0.17803 0.21059 0.21780 0.24070 Eigenvalues --- 0.24991 0.27373 0.30203 0.30727 0.31039 Eigenvalues --- 0.31932 0.32655 0.32760 0.32947 0.33300 Eigenvalues --- 0.33417 0.33606 0.34785 0.34948 0.36568 Eigenvalues --- 0.39359 0.44261 0.44732 0.49911 0.58809 Eigenvalues --- 0.65241 0.99598 1.075771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D75 D73 R17 1 0.54338 0.53851 0.13474 -0.13075 -0.12780 R13 D82 R8 D53 D34 1 -0.12672 -0.12587 -0.12243 -0.11802 0.11741 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.06407 0.00220 0.00026 -0.06147 2 R2 -0.04613 -0.02070 0.00022 -0.00032 3 R3 0.04092 0.00807 -0.00121 0.00128 4 R4 0.04158 0.00850 -0.00148 0.00648 5 R5 -0.03764 -0.02525 0.00099 0.00845 6 R6 0.04586 0.00686 -0.00022 0.01102 7 R7 0.04238 0.00459 -0.00003 0.01652 8 R8 0.02790 -0.12243 -0.00009 0.01713 9 R9 -0.28276 0.53851 0.00018 0.01952 10 R10 0.02778 -0.00210 -0.00022 0.02032 11 R11 -0.01925 0.11448 0.00013 0.02198 12 R12 0.02385 0.00244 0.00048 0.02588 13 R13 0.02632 -0.12672 -0.00034 0.02941 14 R14 0.02467 0.00270 0.00007 0.03200 15 R15 -0.27797 0.54338 -0.00038 0.03438 16 R16 0.02684 -0.00127 -0.00030 0.03469 17 R17 0.04418 -0.12780 0.00023 0.03824 18 R18 0.01554 0.00779 -0.00010 0.04314 19 R19 0.02161 -0.00508 -0.00058 0.04355 20 R20 0.01793 0.00855 -0.00040 0.04460 21 R21 0.01894 -0.00142 0.00023 0.04860 22 R22 0.01684 -0.00383 0.00030 0.05539 23 R23 0.03207 -0.00442 0.00012 0.06058 24 R24 0.01699 -0.00326 0.00037 0.06558 25 R25 0.03221 -0.00452 -0.00001 0.06904 26 R26 -0.30185 0.02762 0.00004 0.07128 27 R27 0.17527 0.04052 -0.00009 0.07366 28 A1 0.00461 0.01492 -0.00039 0.07861 29 A2 -0.00261 -0.01123 -0.00023 0.08616 30 A3 -0.01283 0.00042 0.00010 0.09112 31 A4 0.01743 -0.02255 -0.00038 0.09217 32 A5 -0.01648 0.01405 -0.00006 0.10773 33 A6 0.01112 0.00297 0.00020 0.11345 34 A7 0.00237 0.02233 0.00016 0.14009 35 A8 -0.00779 -0.01375 -0.00007 0.15727 36 A9 -0.01195 -0.00096 -0.00027 0.15843 37 A10 -0.00207 -0.02429 -0.00019 0.17803 38 A11 0.00725 0.00714 -0.00024 0.21059 39 A12 0.01301 0.00725 -0.00160 0.21780 40 A13 -0.02795 0.02855 0.00007 0.24070 41 A14 0.06616 -0.06464 0.00018 0.24991 42 A15 -0.00311 0.00041 0.00780 0.27373 43 A16 -0.02665 -0.02843 0.00003 0.30203 44 A17 0.01782 0.02365 0.00010 0.30727 45 A18 -0.00542 -0.03518 -0.00032 0.31039 46 A19 -0.01787 0.01816 -0.00222 0.31932 47 A20 0.01166 0.01562 0.00136 0.32655 48 A21 0.01982 -0.03251 -0.00085 0.32760 49 A22 -0.00834 0.01695 0.00132 0.32947 50 A23 0.01619 -0.03116 -0.00233 0.33300 51 A24 0.00575 0.01585 -0.00183 0.33417 52 A25 0.00148 0.02470 0.00321 0.33606 53 A26 0.00761 -0.06552 -0.00022 0.34785 54 A27 -0.00880 -0.00139 -0.00335 0.34948 55 A28 -0.01426 -0.02988 -0.00279 0.36568 56 A29 0.00600 0.02312 -0.00179 0.39359 57 A30 0.01059 -0.02975 0.00024 0.44261 58 A31 0.00248 -0.01308 -0.00008 0.44732 59 A32 0.03536 -0.02252 -0.00034 0.49911 60 A33 0.02976 -0.08763 0.00158 0.58809 61 A34 -0.00870 0.01724 -0.00019 0.65241 62 A35 -0.02796 0.03333 -0.00020 0.99598 63 A36 0.00444 0.01230 -0.00001 1.07577 64 A37 0.01539 -0.01705 0.000001000.00000 65 A38 0.03376 -0.02394 0.000001000.00000 66 A39 0.01828 -0.08007 0.000001000.00000 67 A40 -0.01091 0.01687 0.000001000.00000 68 A41 -0.02160 0.03508 0.000001000.00000 69 A42 0.00067 0.00937 0.000001000.00000 70 A43 0.02130 -0.00779 0.000001000.00000 71 A44 0.06210 0.01020 0.000001000.00000 72 A45 -0.08401 -0.00226 0.000001000.00000 73 A46 0.02109 -0.00767 0.000001000.00000 74 A47 0.06182 0.01053 0.000001000.00000 75 A48 -0.08348 -0.00316 0.000001000.00000 76 A49 -0.01665 -0.01638 0.000001000.00000 77 A50 0.03507 0.06517 0.000001000.00000 78 A51 -0.11529 0.05835 0.000001000.00000 79 A52 -0.02670 0.05952 0.000001000.00000 80 A53 -0.02421 0.06324 0.000001000.00000 81 D1 -0.12681 -0.00311 0.000001000.00000 82 D2 -0.13321 -0.02905 0.000001000.00000 83 D3 -0.12876 -0.02882 0.000001000.00000 84 D4 -0.15015 0.02369 0.000001000.00000 85 D5 -0.15655 -0.00225 0.000001000.00000 86 D6 -0.15210 -0.00202 0.000001000.00000 87 D7 -0.15478 0.02638 0.000001000.00000 88 D8 -0.16118 0.00044 0.000001000.00000 89 D9 -0.15673 0.00067 0.000001000.00000 90 D10 0.06770 0.11287 0.000001000.00000 91 D11 0.05588 0.04194 0.000001000.00000 92 D12 0.07029 -0.02525 0.000001000.00000 93 D13 0.07955 0.09243 0.000001000.00000 94 D14 0.06772 0.02150 0.000001000.00000 95 D15 0.08213 -0.04569 0.000001000.00000 96 D16 0.09363 0.09096 0.000001000.00000 97 D17 0.08180 0.02004 0.000001000.00000 98 D18 0.09621 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0.000001000.00000 122 D42 -0.03939 0.01198 0.000001000.00000 123 D43 -0.03058 0.00377 0.000001000.00000 124 D44 -0.02435 0.00755 0.000001000.00000 125 D45 -0.01828 0.00215 0.000001000.00000 126 D46 -0.04215 -0.00733 0.000001000.00000 127 D47 -0.03592 -0.00354 0.000001000.00000 128 D48 -0.02985 -0.00894 0.000001000.00000 129 D49 -0.01902 -0.00290 0.000001000.00000 130 D50 -0.10942 -0.01541 0.000001000.00000 131 D51 0.07240 0.00724 0.000001000.00000 132 D52 -0.01799 -0.00526 0.000001000.00000 133 D53 0.00517 -0.11802 0.000001000.00000 134 D54 0.00465 -0.02754 0.000001000.00000 135 D55 -0.00066 0.01994 0.000001000.00000 136 D56 0.09688 -0.11023 0.000001000.00000 137 D57 0.09636 -0.01975 0.000001000.00000 138 D58 0.09105 0.02773 0.000001000.00000 139 D59 0.00947 -0.00735 0.000001000.00000 140 D60 0.00455 -0.01364 0.000001000.00000 141 D61 -0.00843 -0.00853 0.000001000.00000 142 D62 0.01023 0.00113 0.000001000.00000 143 D63 0.00531 -0.00516 0.000001000.00000 144 D64 -0.00766 -0.00004 0.000001000.00000 145 D65 0.01547 0.01088 0.000001000.00000 146 D66 0.01055 0.00459 0.000001000.00000 147 D67 -0.00243 0.00971 0.000001000.00000 148 D68 0.00786 -0.00312 0.000001000.00000 149 D69 -0.03183 0.02367 0.000001000.00000 150 D70 0.03439 -0.10716 0.000001000.00000 151 D71 0.04498 -0.02671 0.000001000.00000 152 D72 0.00529 0.00008 0.000001000.00000 153 D73 0.07151 -0.13075 0.000001000.00000 154 D74 -0.02031 0.10794 0.000001000.00000 155 D75 -0.06000 0.13474 0.000001000.00000 156 D76 0.00623 0.00390 0.000001000.00000 157 D77 0.07325 0.00516 0.000001000.00000 158 D78 0.04146 -0.01132 0.000001000.00000 159 D79 0.05928 0.02322 0.000001000.00000 160 D80 0.02749 0.00674 0.000001000.00000 161 D81 0.13076 -0.10938 0.000001000.00000 162 D82 0.09897 -0.12587 0.000001000.00000 163 D83 -0.04575 0.01602 0.000001000.00000 164 D84 -0.02716 -0.05977 0.000001000.00000 165 D85 -0.10532 0.09363 0.000001000.00000 166 D86 -0.09508 -0.00037 0.000001000.00000 167 D87 -0.06294 -0.00750 0.000001000.00000 168 D88 -0.06836 -0.02337 0.000001000.00000 169 D89 -0.03622 -0.03050 0.000001000.00000 170 D90 -0.13686 0.10619 0.000001000.00000 171 D91 -0.10472 0.09906 0.000001000.00000 172 D92 -0.01478 -0.01041 0.000001000.00000 173 D93 -0.04283 0.06491 0.000001000.00000 174 D94 0.03531 -0.08479 0.000001000.00000 175 D95 0.10616 0.03873 0.000001000.00000 176 D96 0.08282 0.04462 0.000001000.00000 177 D97 -0.10273 -0.03887 0.000001000.00000 178 D98 -0.07955 -0.02603 0.000001000.00000 179 D99 0.05937 0.05782 0.000001000.00000 180 D100 0.06253 -0.05592 0.000001000.00000 RFO step: Lambda0=1.093091750D-06 Lambda=-1.40436917D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.04369337 RMS(Int)= 0.00275880 Iteration 2 RMS(Cart)= 0.00267014 RMS(Int)= 0.00053026 Iteration 3 RMS(Cart)= 0.00000376 RMS(Int)= 0.00053025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86904 0.00262 0.00000 -0.00063 -0.00123 2.86781 R2 2.80264 0.00517 0.00000 0.00116 0.00150 2.80414 R3 2.12076 0.00270 0.00000 0.00137 0.00137 2.12213 R4 2.11772 0.00167 0.00000 0.00038 0.00076 2.11848 R5 2.80979 0.00275 0.00000 -0.00094 -0.00018 2.80961 R6 2.12679 0.00166 0.00000 -0.00065 -0.00065 2.12614 R7 2.11532 0.00106 0.00000 0.00111 0.00128 2.11660 R8 2.64206 -0.00289 0.00000 -0.00151 -0.00134 2.64072 R9 4.08786 -0.00058 0.00000 0.00537 0.00472 4.09258 R10 2.08281 -0.00024 0.00000 0.00052 0.00052 2.08333 R11 2.64388 -0.00118 0.00000 0.00081 0.00109 2.64496 R12 2.08126 -0.00103 0.00000 0.00062 0.00062 2.08187 R13 2.63996 -0.00301 0.00000 -0.00155 -0.00146 2.63850 R14 2.08227 -0.00108 0.00000 -0.00027 -0.00027 2.08200 R15 4.09318 -0.00032 0.00000 -0.00737 -0.00787 4.08532 R16 2.08165 0.00083 0.00000 0.00001 0.00001 2.08166 R17 2.66161 0.00026 0.00000 -0.00040 0.00013 2.66174 R18 2.80975 0.00186 0.00000 0.00209 0.00215 2.81190 R19 2.06276 0.00137 0.00000 0.00027 0.00031 2.06307 R20 2.81286 0.00161 0.00000 -0.00302 -0.00296 2.80991 R21 2.06221 0.00109 0.00000 0.00016 0.00027 2.06248 R22 2.66242 -0.00008 0.00000 0.00074 0.00059 2.66300 R23 2.30659 0.00002 0.00000 0.00045 0.00045 2.30705 R24 2.66265 0.00001 0.00000 -0.00040 -0.00057 2.66208 R25 2.30676 -0.00027 0.00000 0.00014 0.00014 2.30690 R26 4.04943 0.00094 0.00000 0.14949 0.14941 4.19884 R27 4.63594 -0.00040 0.00000 -0.23283 -0.23286 4.40308 A1 1.97950 -0.00120 0.00000 0.00531 0.00531 1.98481 A2 1.90406 0.00009 0.00000 -0.00201 -0.00151 1.90255 A3 1.92174 0.00080 0.00000 -0.00189 -0.00303 1.91871 A4 1.88385 0.00068 0.00000 -0.00686 -0.00712 1.87673 A5 1.91502 -0.00013 0.00000 0.00406 0.00476 1.91978 A6 1.85510 -0.00017 0.00000 0.00098 0.00120 1.85630 A7 1.98140 -0.00081 0.00000 -0.00166 -0.00191 1.97949 A8 1.89644 0.00003 0.00000 0.00274 0.00329 1.89973 A9 1.92402 0.00067 0.00000 0.00115 -0.00021 1.92381 A10 1.85860 0.00051 0.00000 0.00731 0.00706 1.86566 A11 1.93812 -0.00018 0.00000 -0.00890 -0.00784 1.93028 A12 1.85960 -0.00018 0.00000 -0.00003 0.00023 1.85983 A13 2.06879 0.00037 0.00000 0.00646 0.00644 2.07523 A14 1.70710 0.00012 0.00000 -0.03002 -0.03076 1.67633 A15 2.03252 -0.00037 0.00000 0.00188 0.00210 2.03461 A16 1.67966 -0.00042 0.00000 0.01475 0.01488 1.69453 A17 2.10564 0.00008 0.00000 -0.00440 -0.00453 2.10111 A18 1.69164 0.00012 0.00000 0.00478 0.00516 1.69680 A19 2.05290 0.00132 0.00000 0.00340 0.00329 2.05618 A20 2.11302 -0.00069 0.00000 -0.00123 -0.00117 2.11185 A21 2.10477 -0.00064 0.00000 -0.00242 -0.00243 2.10234 A22 2.06431 0.00061 0.00000 -0.00158 -0.00179 2.06252 A23 2.10056 -0.00030 0.00000 0.00041 0.00046 2.10102 A24 2.10559 -0.00035 0.00000 0.00136 0.00148 2.10707 A25 2.10441 0.00008 0.00000 -0.00197 -0.00185 2.10256 A26 1.63426 -0.00021 0.00000 0.02049 0.01973 1.65400 A27 2.02666 -0.00020 0.00000 -0.00433 -0.00439 2.02227 A28 1.69551 -0.00024 0.00000 -0.01651 -0.01637 1.67914 A29 2.09004 0.00023 0.00000 0.00445 0.00446 2.09450 A30 1.71146 0.00016 0.00000 0.00156 0.00201 1.71347 A31 1.86704 0.00012 0.00000 -0.00180 -0.00311 1.86394 A32 1.72315 0.00006 0.00000 0.04328 0.04440 1.76755 A33 1.56875 -0.00015 0.00000 -0.02350 -0.02366 1.54509 A34 1.86974 -0.00052 0.00000 -0.00206 -0.00236 1.86738 A35 2.20146 0.00039 0.00000 0.00302 0.00367 2.20513 A36 2.10491 0.00014 0.00000 -0.00730 -0.00755 2.09737 A37 1.88492 0.00003 0.00000 0.00353 0.00214 1.88706 A38 1.71994 0.00034 0.00000 -0.01816 -0.01691 1.70303 A39 1.55477 -0.00022 0.00000 0.00897 0.00874 1.56351 A40 1.86708 -0.00065 0.00000 0.00320 0.00304 1.87012 A41 2.20828 0.00055 0.00000 -0.00910 -0.00801 2.20027 A42 2.10066 0.00006 0.00000 0.00792 0.00722 2.10789 A43 1.90021 0.00129 0.00000 -0.00142 -0.00130 1.89891 A44 2.35143 -0.00021 0.00000 0.00097 0.00090 2.35233 A45 2.03129 -0.00108 0.00000 0.00059 0.00053 2.03182 A46 1.89975 0.00108 0.00000 0.00024 0.00034 1.90009 A47 2.35121 0.00009 0.00000 -0.00006 -0.00012 2.35108 A48 2.03199 -0.00117 0.00000 -0.00004 -0.00010 2.03189 A49 1.88646 -0.00117 0.00000 0.00124 0.00113 1.88759 A50 1.82383 -0.00060 0.00000 -0.03960 -0.04001 1.78382 A51 1.63324 -0.00002 0.00000 0.04226 0.04144 1.67468 A52 1.79255 0.00092 0.00000 -0.02433 -0.02535 1.76721 A53 1.79876 0.00084 0.00000 0.04766 0.04702 1.84578 D1 -0.15422 0.00028 0.00000 0.02660 0.02668 -0.12754 D2 1.91012 0.00043 0.00000 0.03660 0.03660 1.94672 D3 -2.34124 0.00061 0.00000 0.03879 0.03867 -2.30256 D4 -2.25448 0.00015 0.00000 0.03327 0.03333 -2.22115 D5 -0.19014 0.00030 0.00000 0.04326 0.04324 -0.14689 D6 1.84169 0.00047 0.00000 0.04545 0.04532 1.88701 D7 1.99916 -0.00015 0.00000 0.03432 0.03447 2.03363 D8 -2.21968 0.00000 0.00000 0.04432 0.04438 -2.17530 D9 -0.18785 0.00017 0.00000 0.04651 0.04646 -0.14140 D10 -0.45929 0.00042 0.00000 -0.01419 -0.01443 -0.47372 D11 1.29485 0.00002 0.00000 -0.02137 -0.02191 1.27294 D12 3.05438 0.00007 0.00000 -0.00982 -0.01030 3.04408 D13 1.65239 0.00024 0.00000 -0.01814 -0.01795 1.63444 D14 -2.87666 -0.00016 0.00000 -0.02532 -0.02543 -2.90209 D15 -1.11712 -0.00011 0.00000 -0.01377 -0.01382 -1.13095 D16 -2.61635 0.00034 0.00000 -0.01862 -0.01795 -2.63430 D17 -0.86221 -0.00005 0.00000 -0.02580 -0.02544 -0.88765 D18 0.89732 -0.00001 0.00000 -0.01425 -0.01383 0.88349 D19 -1.67330 0.00061 0.00000 -0.02734 -0.02663 -1.69993 D20 0.51725 -0.00046 0.00000 -0.01903 -0.01860 0.49865 D21 2.54989 0.00018 0.00000 -0.02452 -0.02392 2.52597 D22 0.69242 -0.00073 0.00000 -0.02562 -0.02551 0.66691 D23 -1.07911 -0.00040 0.00000 -0.02694 -0.02639 -1.10550 D24 -2.85551 -0.00051 0.00000 -0.01675 -0.01632 -2.87183 D25 -1.39363 -0.00063 0.00000 -0.03292 -0.03320 -1.42684 D26 3.11802 -0.00030 0.00000 -0.03424 -0.03408 3.08394 D27 1.34162 -0.00041 0.00000 -0.02405 -0.02402 1.31761 D28 2.87187 -0.00061 0.00000 -0.03248 -0.03344 2.83844 D29 1.10034 -0.00028 0.00000 -0.03380 -0.03432 1.06603 D30 -0.67606 -0.00039 0.00000 -0.02361 -0.02425 -0.70031 D31 1.55644 -0.00026 0.00000 -0.03345 -0.03423 1.52221 D32 -0.65499 0.00043 0.00000 -0.02550 -0.02580 -0.68078 D33 -2.67204 0.00003 0.00000 -0.02960 -0.03029 -2.70233 D34 -0.61932 -0.00007 0.00000 0.00754 0.00746 -0.61186 D35 2.69051 0.00003 0.00000 0.00948 0.00978 2.70029 D36 1.16817 -0.00009 0.00000 -0.01726 -0.01816 1.15001 D37 -1.80518 0.00000 0.00000 -0.01532 -0.01584 -1.82102 D38 2.94615 -0.00020 0.00000 -0.00336 -0.00380 2.94234 D39 -0.02721 -0.00010 0.00000 -0.00142 -0.00148 -0.02869 D40 1.07181 0.00133 0.00000 0.07979 0.07966 1.15147 D41 3.01007 0.00077 0.00000 0.07692 0.07674 3.08681 D42 -1.16859 0.00082 0.00000 0.08515 0.08424 -1.08434 D43 -1.02258 0.00102 0.00000 0.07603 0.07627 -0.94632 D44 0.91568 0.00045 0.00000 0.07316 0.07335 0.98903 D45 3.02021 0.00050 0.00000 0.08140 0.08084 3.10105 D46 3.13146 0.00100 0.00000 0.07646 0.07657 -3.07516 D47 -1.21346 0.00043 0.00000 0.07359 0.07365 -1.13981 D48 0.89107 0.00048 0.00000 0.08182 0.08114 0.97221 D49 -0.02444 -0.00015 0.00000 0.00457 0.00465 -0.01979 D50 -2.99646 0.00012 0.00000 0.00318 0.00356 -2.99291 D51 2.94975 -0.00024 0.00000 0.00276 0.00247 2.95222 D52 -0.02227 0.00002 0.00000 0.00137 0.00137 -0.02090 D53 0.57991 -0.00001 0.00000 -0.00350 -0.00341 0.57651 D54 -1.13974 0.00037 0.00000 -0.01711 -0.01623 -1.15597 D55 -2.94714 0.00026 0.00000 -0.00994 -0.00964 -2.95677 D56 -2.73176 -0.00027 0.00000 -0.00221 -0.00241 -2.73417 D57 1.83177 0.00011 0.00000 -0.01582 -0.01524 1.81654 D58 0.02438 0.00000 0.00000 -0.00864 -0.00864 0.01574 D59 -1.12200 -0.00088 0.00000 0.07486 0.07464 -1.04736 D60 -3.05935 -0.00037 0.00000 0.06090 0.06063 -2.99872 D61 1.11234 -0.00048 0.00000 0.06861 0.06904 1.18138 D62 0.99756 -0.00087 0.00000 0.07417 0.07377 1.07133 D63 -0.93979 -0.00036 0.00000 0.06021 0.05976 -0.88003 D64 -3.05128 -0.00048 0.00000 0.06791 0.06817 -2.98311 D65 3.11855 -0.00065 0.00000 0.07513 0.07492 -3.08971 D66 1.18120 -0.00014 0.00000 0.06117 0.06091 1.24211 D67 -0.93030 -0.00026 0.00000 0.06888 0.06932 -0.86097 D68 0.00921 0.00011 0.00000 -0.08191 -0.08183 -0.07262 D69 -1.82723 -0.00002 0.00000 -0.06423 -0.06492 -1.89215 D70 1.80146 0.00011 0.00000 -0.07148 -0.07239 1.72907 D71 1.84314 0.00001 0.00000 -0.03499 -0.03423 1.80891 D72 0.00670 -0.00011 0.00000 -0.01730 -0.01732 -0.01062 D73 -2.64779 0.00002 0.00000 -0.02456 -0.02479 -2.67258 D74 -1.78361 0.00002 0.00000 -0.05069 -0.04969 -1.83331 D75 2.66313 -0.00010 0.00000 -0.03301 -0.03278 2.63035 D76 0.00864 0.00003 0.00000 -0.04026 -0.04025 -0.03161 D77 1.89827 0.00032 0.00000 0.03999 0.03948 1.93775 D78 -1.26843 0.00041 0.00000 0.04717 0.04678 -1.22165 D79 -0.03692 0.00032 0.00000 0.02572 0.02592 -0.01099 D80 3.07957 0.00040 0.00000 0.03290 0.03322 3.11279 D81 -2.72559 0.00021 0.00000 0.03704 0.03661 -2.68898 D82 0.39090 0.00029 0.00000 0.04422 0.04391 0.43481 D83 -0.70226 -0.00089 0.00000 -0.03509 -0.03338 -0.73564 D84 1.23677 -0.00074 0.00000 -0.05491 -0.05475 1.18202 D85 -2.44908 -0.00088 0.00000 -0.07071 -0.07020 -2.51929 D86 -1.92694 -0.00011 0.00000 0.00578 0.00666 -1.92028 D87 1.24094 -0.00033 0.00000 -0.00169 -0.00111 1.23983 D88 0.02562 -0.00014 0.00000 0.00345 0.00327 0.02888 D89 -3.08969 -0.00035 0.00000 -0.00402 -0.00450 -3.09419 D90 2.71616 -0.00007 0.00000 0.00458 0.00524 2.72140 D91 -0.39914 -0.00029 0.00000 -0.00289 -0.00253 -0.40167 D92 0.63455 0.00018 0.00000 -0.02925 -0.03164 0.60291 D93 -1.31813 0.00017 0.00000 -0.03831 -0.03897 -1.35710 D94 2.36892 0.00046 0.00000 -0.04440 -0.04553 2.32339 D95 -0.04883 0.00036 0.00000 0.01270 0.01305 -0.03578 D96 3.07191 0.00054 0.00000 0.01863 0.01922 3.09113 D97 0.05300 -0.00044 0.00000 -0.02345 -0.02382 0.02918 D98 -3.06867 -0.00052 0.00000 -0.02914 -0.02961 -3.09828 D99 0.42344 -0.00004 0.00000 0.06040 0.05971 0.48315 D100 -0.27636 0.00036 0.00000 0.06079 0.06161 -0.21475 Item Value Threshold Converged? Maximum Force 0.005169 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.186521 0.001800 NO RMS Displacement 0.044195 0.001200 NO Predicted change in Energy=-7.404873D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362359 -0.732200 -0.613515 2 6 0 2.395880 0.782692 -0.529679 3 6 0 1.277615 1.355351 0.265346 4 6 0 0.856015 0.686169 1.417389 5 6 0 0.894946 -0.712929 1.411038 6 6 0 1.328331 -1.355090 0.249455 7 6 0 -0.333319 -0.742261 -0.990296 8 6 0 -0.306946 0.665158 -1.039669 9 6 0 -1.454477 1.153872 -0.230152 10 6 0 -1.490147 -1.125855 -0.136640 11 8 0 -2.126252 0.044644 0.321371 12 8 0 -1.983478 -2.185476 0.215615 13 8 0 -1.918867 2.253165 0.027412 14 1 0 3.359284 -1.138362 -0.293729 15 1 0 2.217426 -1.052980 -1.677869 16 1 0 3.350782 1.097717 -0.024917 17 1 0 2.416503 1.227048 -1.557612 18 1 0 1.092336 2.435851 0.148783 19 1 0 0.357736 1.227209 2.237567 20 1 0 0.444492 -1.286616 2.236764 21 1 0 1.208058 -2.445078 0.144991 22 1 0 0.028280 -1.423649 -1.762842 23 1 0 0.105069 1.272136 -1.847760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517580 0.000000 3 C 2.511361 1.486782 0.000000 4 C 2.899209 2.484265 1.397409 0.000000 5 C 2.500498 2.873337 2.395168 1.399655 0.000000 6 C 1.483888 2.513329 2.710962 2.398727 1.396234 7 C 2.721902 3.160092 2.927750 3.041690 2.697388 8 C 3.042928 2.753030 2.165701 2.718465 3.057717 9 C 4.274631 3.879786 2.783960 2.876023 3.420268 10 C 3.901817 4.347210 3.738780 3.347075 2.873061 11 O 4.650282 4.660330 3.647931 3.241408 3.299837 12 O 4.656799 5.342683 4.814006 4.213470 3.447137 13 O 5.258526 4.592351 3.328691 3.476706 4.316211 14 H 1.122982 2.162005 3.296136 3.538812 3.026579 15 H 1.121051 2.172528 3.234098 3.802460 3.377268 16 H 2.161486 1.125106 2.109183 2.910924 3.372171 17 H 2.175524 1.120056 2.153300 3.402690 3.858955 18 H 3.497228 2.211894 1.102450 2.174073 3.398098 19 H 3.998308 3.465440 2.179967 1.101680 2.176208 20 H 3.479897 3.967764 3.400084 2.175456 1.101747 21 H 2.200385 3.504939 3.802970 3.398181 2.168237 22 H 2.692022 3.463258 3.660221 3.905169 3.365969 23 H 3.261301 2.687882 2.418058 3.401246 3.896685 6 7 8 9 10 6 C 0.000000 7 C 2.161857 0.000000 8 C 2.901272 1.408532 0.000000 9 C 3.777424 2.330264 1.486938 0.000000 10 C 2.854021 1.487993 2.328766 2.281922 0.000000 11 O 3.728079 2.356756 2.355279 1.409200 1.408712 12 O 3.414494 2.502022 3.537317 3.410249 1.220761 13 O 4.859332 3.538682 2.501743 1.220837 3.410056 14 H 2.113478 3.778547 4.153354 5.332041 4.851990 15 H 2.143907 2.660001 3.119576 4.522052 4.015818 16 H 3.190901 4.229667 3.820446 4.809967 5.328353 17 H 3.334224 3.429511 2.828632 4.092919 4.776738 18 H 3.799614 3.664750 2.550640 2.876337 4.408677 19 H 3.400429 3.843887 3.390867 3.062536 3.819481 20 H 2.176064 3.363812 3.887041 3.955722 3.066222 21 H 1.101567 2.562090 3.656805 4.492467 3.016616 22 H 2.396700 1.091728 2.235726 3.345343 2.244735 23 H 3.577290 2.232762 1.091417 2.250072 3.350075 11 12 13 14 15 11 O 0.000000 12 O 2.237187 0.000000 13 O 2.237629 4.443099 0.000000 14 H 5.645259 5.468179 6.282075 0.000000 15 H 4.906045 4.745042 5.563048 1.796378 0.000000 16 H 5.588093 6.268297 5.395091 2.252194 2.939770 17 H 5.056212 5.843757 4.728705 2.842780 2.291860 18 H 4.013348 5.551735 3.019181 4.255569 4.095660 19 H 3.352679 4.606082 3.334710 4.583958 4.897790 20 H 3.471269 3.284514 4.795493 3.862820 4.303746 21 H 4.165026 3.202856 5.644906 2.554947 2.505909 22 H 3.337939 2.922643 4.529387 3.651749 2.221931 23 H 3.345244 4.535926 2.928311 4.337675 3.145963 16 17 18 19 20 16 H 0.000000 17 H 1.799655 0.000000 18 H 2.630847 2.475158 0.000000 19 H 3.754188 4.317627 2.522593 0.000000 20 H 4.387113 4.960304 4.316958 2.515321 0.000000 21 H 4.143854 4.224181 4.882302 4.311335 2.510095 22 H 4.518483 3.573783 4.436470 4.810287 4.023538 23 H 3.726639 2.330010 2.512989 4.093380 4.831744 21 22 23 21 H 0.000000 22 H 2.464756 0.000000 23 H 4.359509 2.698215 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386238 0.720243 -0.571478 2 6 0 -2.417118 -0.790853 -0.434798 3 6 0 -1.273724 -1.337289 0.342748 4 6 0 -0.814990 -0.629583 1.456960 5 6 0 -0.854020 0.768524 1.403988 6 6 0 -1.324762 1.371080 0.235743 7 6 0 0.295823 0.714256 -1.035442 8 6 0 0.267778 -0.693997 -1.035733 9 6 0 1.440897 -1.156074 -0.247531 10 6 0 1.479717 1.125473 -0.233309 11 8 0 2.130251 -0.029416 0.243667 12 8 0 1.984264 2.195947 0.066317 13 8 0 1.913319 -2.246455 0.032342 14 1 0 -3.372256 1.138273 -0.233679 15 1 0 -2.275836 1.004256 -1.650322 16 1 0 -3.355190 -1.087310 0.111096 17 1 0 -2.471053 -1.270089 -1.445712 18 1 0 -1.092384 -2.421360 0.257301 19 1 0 -0.290439 -1.142831 2.278618 20 1 0 -0.377022 1.369594 2.194579 21 1 0 -1.207869 2.456714 0.090193 22 1 0 -0.090568 1.369240 -1.818748 23 1 0 -0.170232 -1.327780 -1.808814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580014 0.8623070 0.6533268 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 469.0050294502 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 0.015925 0.000862 -0.005174 Ang= 1.92 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) = -0.509972637324E-01 A.U. after 15 cycles NFock= 14 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 0.002374582 -0.000862169 -0.002622764 2 6 0.000966901 0.002263237 -0.000766124 3 6 -0.003390797 -0.000303353 0.004267291 4 6 0.000213753 -0.001142860 -0.002700356 5 6 0.000760571 0.001473015 -0.001460922 6 6 -0.005264856 -0.000487204 0.005530507 7 6 0.001406727 0.000337584 -0.000272552 8 6 0.001286252 0.000108471 0.000271392 9 6 -0.000748043 -0.000463647 -0.000274857 10 6 -0.000558242 -0.000001171 0.000397900 11 8 -0.002319052 0.000041468 0.000722216 12 8 0.000104625 0.000854495 0.000362828 13 8 0.000210655 -0.000674425 0.000611617 14 1 0.002299814 -0.000816007 0.000497219 15 1 -0.000018250 -0.000608393 -0.001539872 16 1 0.001512657 0.000855317 0.000027698 17 1 -0.000655385 0.000308361 -0.001236421 18 1 0.000078609 -0.000218791 0.000715892 19 1 0.000517497 -0.000514443 -0.000943698 20 1 0.000331256 0.000510551 -0.000839212 21 1 -0.000597020 -0.000765687 0.000464761 22 1 0.000638342 -0.000346416 -0.000822817 23 1 0.000849404 0.000452070 -0.000389726 ------------------------------------------------------------------- Cartesian Forces: Max 0.005530507 RMS 0.001499616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004729417 RMS 0.000804993 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 18 37 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 --- -0.06167 -0.00781 0.00205 0.00286 0.00703 Eigenvalues --- 0.01082 0.01621 0.01711 0.01951 0.01998 Eigenvalues --- 0.02145 0.02577 0.02928 0.03209 0.03425 Eigenvalues --- 0.03473 0.03827 0.04283 0.04351 0.04450 Eigenvalues --- 0.04813 0.05526 0.06066 0.06580 0.06943 Eigenvalues --- 0.07140 0.07337 0.07903 0.08572 0.09066 Eigenvalues --- 0.09180 0.10733 0.11394 0.14040 0.15725 Eigenvalues --- 0.15844 0.17802 0.21065 0.21764 0.24077 Eigenvalues --- 0.24995 0.29817 0.30318 0.30655 0.31052 Eigenvalues --- 0.31989 0.32657 0.32767 0.32938 0.33354 Eigenvalues --- 0.33487 0.34152 0.34785 0.35621 0.38356 Eigenvalues --- 0.39712 0.44267 0.44743 0.49931 0.58978 Eigenvalues --- 0.65240 0.99598 1.076371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D75 R17 D73 1 0.54593 0.53837 0.13582 -0.12856 -0.12833 R13 R8 D34 D82 D53 1 -0.12470 -0.12253 0.11830 -0.11769 -0.11679 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.07045 0.00106 0.00009 -0.06167 2 R2 -0.04824 -0.02324 -0.00032 -0.00781 3 R3 0.04464 0.00729 -0.00053 0.00205 4 R4 0.04489 0.00801 -0.00006 0.00286 5 R5 -0.04219 -0.02500 -0.00096 0.00703 6 R6 0.04816 0.00613 0.00009 0.01082 7 R7 0.04547 0.00449 0.00014 0.01621 8 R8 0.02786 -0.12253 -0.00005 0.01711 9 R9 -0.28390 0.53837 -0.00016 0.01951 10 R10 0.02959 -0.00210 -0.00001 0.01998 11 R11 -0.01745 0.11522 -0.00010 0.02145 12 R12 0.02597 0.00297 -0.00015 0.02577 13 R13 0.02393 -0.12470 -0.00005 0.02928 14 R14 0.02608 0.00310 -0.00004 0.03209 15 R15 -0.29079 0.54593 -0.00013 0.03425 16 R16 0.02813 -0.00151 -0.00013 0.03473 17 R17 0.04523 -0.12856 0.00011 0.03827 18 R18 0.01832 0.00650 -0.00016 0.04283 19 R19 0.02312 -0.00579 -0.00029 0.04351 20 R20 0.01605 0.00832 -0.00004 0.04450 21 R21 0.02065 -0.00168 0.00005 0.04813 22 R22 0.01772 -0.00342 0.00014 0.05526 23 R23 0.03441 -0.00412 -0.00005 0.06066 24 R24 0.01711 -0.00286 0.00047 0.06580 25 R25 0.03428 -0.00425 0.00016 0.06943 26 R26 -0.19422 0.02953 0.00005 0.07140 27 R27 -0.01736 0.04475 -0.00004 0.07337 28 A1 0.01155 0.01443 -0.00020 0.07903 29 A2 -0.00407 -0.01122 -0.00014 0.08572 30 A3 -0.01839 0.00137 -0.00006 0.09066 31 A4 0.01120 -0.02179 -0.00001 0.09180 32 A5 -0.01280 0.01314 -0.00002 0.10733 33 A6 0.01362 0.00251 0.00007 0.11394 34 A7 0.00225 0.02340 0.00021 0.14040 35 A8 -0.00559 -0.01424 -0.00003 0.15725 36 A9 -0.01316 -0.00151 -0.00022 0.15844 37 A10 0.00330 -0.02519 -0.00017 0.17802 38 A11 -0.00004 0.00775 -0.00014 0.21065 39 A12 0.01457 0.00771 -0.00089 0.21764 40 A13 -0.02259 0.02762 0.00006 0.24077 41 A14 0.04070 -0.06140 0.00007 0.24995 42 A15 -0.00101 -0.00025 -0.00403 0.29817 43 A16 -0.01635 -0.02998 -0.00161 0.30318 44 A17 0.01573 0.02391 -0.00041 0.30655 45 A18 -0.00388 -0.03708 -0.00043 0.31052 46 A19 -0.01462 0.01646 0.00139 0.31989 47 A20 0.01128 0.01670 0.00048 0.32657 48 A21 0.01735 -0.03157 -0.00032 0.32767 49 A22 -0.01111 0.01764 -0.00048 0.32938 50 A23 0.01715 -0.03191 -0.00036 0.33354 51 A24 0.00807 0.01588 -0.00039 0.33487 52 A25 0.00191 0.02448 0.00258 0.34152 53 A26 0.02301 -0.06610 -0.00006 0.34785 54 A27 -0.01402 0.00093 -0.00318 0.35621 55 A28 -0.03138 -0.02930 0.00640 0.38356 56 A29 0.01157 0.02199 0.00532 0.39712 57 A30 0.01097 -0.03043 -0.00011 0.44267 58 A31 -0.00174 -0.01200 0.00021 0.44743 59 A32 0.07610 -0.02509 0.00042 0.49931 60 A33 0.00581 -0.08673 0.00216 0.58978 61 A34 -0.01273 0.01891 -0.00035 0.65240 62 A35 -0.02234 0.02991 -0.00009 0.99598 63 A36 -0.00212 0.01597 -0.00085 1.07637 64 A37 0.01747 -0.01860 0.000001000.00000 65 A38 0.01760 -0.01867 0.000001000.00000 66 A39 0.02457 -0.08153 0.000001000.00000 67 A40 -0.00800 0.01633 0.000001000.00000 68 A41 -0.02777 0.03559 0.000001000.00000 69 A42 0.00752 0.00784 0.000001000.00000 70 A43 0.02091 -0.00841 0.000001000.00000 71 A44 0.06706 0.01008 0.000001000.00000 72 A45 -0.08833 -0.00156 0.000001000.00000 73 A46 0.02266 -0.00958 0.000001000.00000 74 A47 0.06559 0.01138 0.000001000.00000 75 A48 -0.08859 -0.00197 0.000001000.00000 76 A49 -0.01819 -0.01564 0.000001000.00000 77 A50 0.00265 0.06189 0.000001000.00000 78 A51 -0.08852 0.06083 0.000001000.00000 79 A52 -0.04981 0.06113 0.000001000.00000 80 A53 0.01734 0.06203 0.000001000.00000 81 D1 -0.11329 -0.00036 0.000001000.00000 82 D2 -0.11153 -0.02705 0.000001000.00000 83 D3 -0.10465 -0.02690 0.000001000.00000 84 D4 -0.13217 0.02587 0.000001000.00000 85 D5 -0.13041 -0.00082 0.000001000.00000 86 D6 -0.12353 -0.00067 0.000001000.00000 87 D7 -0.13588 0.02852 0.000001000.00000 88 D8 -0.13412 0.00182 0.000001000.00000 89 D9 -0.12724 0.00198 0.000001000.00000 90 D10 0.06458 0.11084 0.000001000.00000 91 D11 0.04214 0.04055 0.000001000.00000 92 D12 0.06370 -0.02738 0.000001000.00000 93 D13 0.07455 0.09054 0.000001000.00000 94 D14 0.05212 0.02024 0.000001000.00000 95 D15 0.07367 -0.04768 0.000001000.00000 96 D16 0.09020 0.08833 0.000001000.00000 97 D17 0.06776 0.01804 0.000001000.00000 98 D18 0.08932 -0.04988 0.000001000.00000 99 D19 -0.11349 0.02980 0.000001000.00000 100 D20 -0.12093 0.05861 0.000001000.00000 101 D21 -0.10673 0.04096 0.000001000.00000 102 D22 0.10467 -0.11294 0.000001000.00000 103 D23 0.10487 -0.04823 0.000001000.00000 104 D24 0.08788 0.02658 0.000001000.00000 105 D25 0.10804 -0.09228 0.000001000.00000 106 D26 0.10824 -0.02757 0.000001000.00000 107 D27 0.09125 0.04725 0.000001000.00000 108 D28 0.08891 -0.09127 0.000001000.00000 109 D29 0.08911 -0.02656 0.000001000.00000 110 D30 0.07212 0.04826 0.000001000.00000 111 D31 -0.04619 -0.02278 0.000001000.00000 112 D32 -0.03939 -0.05766 0.000001000.00000 113 D33 -0.05147 -0.03611 0.000001000.00000 114 D34 -0.02855 0.11830 0.000001000.00000 115 D35 -0.12267 0.11094 0.000001000.00000 116 D36 0.00404 0.03558 0.000001000.00000 117 D37 -0.09008 0.02822 0.000001000.00000 118 D38 -0.00677 -0.02112 0.000001000.00000 119 D39 -0.10089 -0.02847 0.000001000.00000 120 D40 0.01543 0.01235 0.000001000.00000 121 D41 0.01847 0.01762 0.000001000.00000 122 D42 0.03104 0.01192 0.000001000.00000 123 D43 0.03344 0.00247 0.000001000.00000 124 D44 0.03648 0.00774 0.000001000.00000 125 D45 0.04906 0.00204 0.000001000.00000 126 D46 0.02178 -0.00706 0.000001000.00000 127 D47 0.02482 -0.00179 0.000001000.00000 128 D48 0.03739 -0.00749 0.000001000.00000 129 D49 -0.01699 -0.00207 0.000001000.00000 130 D50 -0.11142 -0.01446 0.000001000.00000 131 D51 0.07599 0.01014 0.000001000.00000 132 D52 -0.01844 -0.00225 0.000001000.00000 133 D53 -0.00189 -0.11679 0.000001000.00000 134 D54 -0.01015 -0.02596 0.000001000.00000 135 D55 -0.00654 0.02267 0.000001000.00000 136 D56 0.09378 -0.10916 0.000001000.00000 137 D57 0.08553 -0.01833 0.000001000.00000 138 D58 0.08913 0.03030 0.000001000.00000 139 D59 0.07340 -0.00643 0.000001000.00000 140 D60 0.05714 -0.01299 0.000001000.00000 141 D61 0.05139 -0.00839 0.000001000.00000 142 D62 0.07430 0.00192 0.000001000.00000 143 D63 0.05805 -0.00464 0.000001000.00000 144 D64 0.05230 -0.00003 0.000001000.00000 145 D65 0.08123 0.01117 0.000001000.00000 146 D66 0.06497 0.00461 0.000001000.00000 147 D67 0.05922 0.00921 0.000001000.00000 148 D68 -0.06560 0.00336 0.000001000.00000 149 D69 -0.08911 0.02506 0.000001000.00000 150 D70 -0.03242 -0.10294 0.000001000.00000 151 D71 0.01401 -0.02204 0.000001000.00000 152 D72 -0.00950 -0.00034 0.000001000.00000 153 D73 0.04718 -0.12833 0.000001000.00000 154 D74 -0.06184 0.11412 0.000001000.00000 155 D75 -0.08535 0.13582 0.000001000.00000 156 D76 -0.02867 0.00783 0.000001000.00000 157 D77 0.11034 0.00921 0.000001000.00000 158 D78 0.08325 -0.00397 0.000001000.00000 159 D79 0.08547 0.02628 0.000001000.00000 160 D80 0.05838 0.01310 0.000001000.00000 161 D81 0.16239 -0.10451 0.000001000.00000 162 D82 0.13529 -0.11769 0.000001000.00000 163 D83 -0.07822 0.01687 0.000001000.00000 164 D84 -0.08125 -0.05821 0.000001000.00000 165 D85 -0.16978 0.09552 0.000001000.00000 166 D86 -0.09268 -0.00275 0.000001000.00000 167 D87 -0.06568 -0.01005 0.000001000.00000 168 D88 -0.06916 -0.02568 0.000001000.00000 169 D89 -0.04217 -0.03298 0.000001000.00000 170 D90 -0.13359 0.10316 0.000001000.00000 171 D91 -0.10660 0.09585 0.000001000.00000 172 D92 -0.04332 -0.01221 0.000001000.00000 173 D93 -0.07671 0.06500 0.000001000.00000 174 D94 -0.00740 -0.08236 0.000001000.00000 175 D95 0.12327 0.04289 0.000001000.00000 176 D96 0.10350 0.04884 0.000001000.00000 177 D97 -0.12942 -0.04282 0.000001000.00000 178 D98 -0.10946 -0.03253 0.000001000.00000 179 D99 0.11640 0.06038 0.000001000.00000 180 D100 0.11599 -0.05006 0.000001000.00000 RFO step: Lambda0=1.378343956D-07 Lambda=-7.82733456D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04695611 RMS(Int)= 0.00311609 Iteration 2 RMS(Cart)= 0.00344783 RMS(Int)= 0.00068648 Iteration 3 RMS(Cart)= 0.00002554 RMS(Int)= 0.00068593 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86781 0.00311 0.00000 0.00343 0.00369 2.87150 R2 2.80414 0.00473 0.00000 0.00083 0.00055 2.80469 R3 2.12213 0.00248 0.00000 -0.00106 -0.00106 2.12106 R4 2.11848 0.00136 0.00000 -0.00299 -0.00259 2.11589 R5 2.80961 0.00251 0.00000 -0.00079 -0.00053 2.80908 R6 2.12614 0.00154 0.00000 -0.00411 -0.00411 2.12203 R7 2.11660 0.00101 0.00000 -0.00213 -0.00224 2.11435 R8 2.64072 -0.00291 0.00000 0.00114 0.00139 2.64211 R9 4.09258 -0.00042 0.00000 0.00191 0.00196 4.09454 R10 2.08333 -0.00030 0.00000 -0.00120 -0.00120 2.08213 R11 2.64496 -0.00169 0.00000 0.00059 0.00084 2.64581 R12 2.08187 -0.00119 0.00000 0.00047 0.00047 2.08235 R13 2.63850 -0.00245 0.00000 0.00275 0.00274 2.64124 R14 2.08200 -0.00103 0.00000 0.00112 0.00112 2.08312 R15 4.08532 -0.00051 0.00000 0.03515 0.03456 4.11987 R16 2.08166 0.00078 0.00000 -0.00147 -0.00147 2.08019 R17 2.66174 0.00024 0.00000 -0.00653 -0.00719 2.65455 R18 2.81190 0.00192 0.00000 -0.00428 -0.00463 2.80727 R19 2.06307 0.00138 0.00000 -0.00347 -0.00351 2.05956 R20 2.80991 0.00166 0.00000 0.00126 0.00152 2.81142 R21 2.06248 0.00102 0.00000 0.00010 -0.00001 2.06247 R22 2.66300 -0.00009 0.00000 0.00303 0.00336 2.66636 R23 2.30705 -0.00056 0.00000 0.00147 0.00147 2.30851 R24 2.66208 -0.00017 0.00000 0.00461 0.00455 2.66663 R25 2.30690 -0.00068 0.00000 0.00191 0.00191 2.30881 R26 4.19884 0.00050 0.00000 0.04736 0.04821 4.24705 R27 4.40308 -0.00006 0.00000 0.01178 0.01126 4.41434 A1 1.98481 -0.00130 0.00000 -0.00070 -0.00124 1.98358 A2 1.90255 0.00012 0.00000 -0.00395 -0.00409 1.89846 A3 1.91871 0.00089 0.00000 0.00079 0.00153 1.92024 A4 1.87673 0.00073 0.00000 0.00684 0.00724 1.88397 A5 1.91978 -0.00017 0.00000 0.00683 0.00613 1.92591 A6 1.85630 -0.00020 0.00000 -0.01055 -0.01032 1.84598 A7 1.97949 -0.00086 0.00000 0.00624 0.00545 1.98494 A8 1.89973 0.00007 0.00000 -0.00101 -0.00085 1.89887 A9 1.92381 0.00063 0.00000 0.00608 0.00658 1.93039 A10 1.86566 0.00046 0.00000 -0.00379 -0.00342 1.86224 A11 1.93028 -0.00007 0.00000 -0.01163 -0.01159 1.91869 A12 1.85983 -0.00021 0.00000 0.00385 0.00356 1.86339 A13 2.07523 0.00041 0.00000 0.00774 0.00767 2.08290 A14 1.67633 0.00008 0.00000 0.00976 0.00891 1.68525 A15 2.03461 -0.00040 0.00000 0.00609 0.00631 2.04093 A16 1.69453 -0.00035 0.00000 -0.00987 -0.00939 1.68515 A17 2.10111 0.00005 0.00000 -0.00585 -0.00618 2.09493 A18 1.69680 0.00012 0.00000 -0.01924 -0.01915 1.67766 A19 2.05618 0.00134 0.00000 0.00118 0.00088 2.05706 A20 2.11185 -0.00073 0.00000 0.00439 0.00389 2.11574 A21 2.10234 -0.00061 0.00000 0.00262 0.00209 2.10444 A22 2.06252 0.00066 0.00000 0.00079 0.00061 2.06313 A23 2.10102 -0.00032 0.00000 -0.00229 -0.00228 2.09874 A24 2.10707 -0.00038 0.00000 -0.00120 -0.00120 2.10587 A25 2.10256 0.00004 0.00000 -0.01142 -0.01149 2.09107 A26 1.65400 -0.00025 0.00000 0.00435 0.00335 1.65735 A27 2.02227 -0.00014 0.00000 0.02980 0.03003 2.05230 A28 1.67914 -0.00011 0.00000 0.00260 0.00301 1.68215 A29 2.09450 0.00020 0.00000 -0.01213 -0.01229 2.08222 A30 1.71347 0.00009 0.00000 -0.02364 -0.02336 1.69011 A31 1.86394 0.00016 0.00000 0.01905 0.01906 1.88300 A32 1.76755 -0.00017 0.00000 -0.04104 -0.04006 1.72749 A33 1.54509 0.00001 0.00000 0.00667 0.00636 1.55145 A34 1.86738 -0.00062 0.00000 0.00831 0.00699 1.87437 A35 2.20513 0.00048 0.00000 -0.02073 -0.02048 2.18465 A36 2.09737 0.00016 0.00000 0.01864 0.01977 2.11714 A37 1.88706 -0.00001 0.00000 -0.01550 -0.01650 1.87056 A38 1.70303 0.00024 0.00000 0.05818 0.05955 1.76259 A39 1.56351 -0.00019 0.00000 0.00738 0.00759 1.57110 A40 1.87012 -0.00073 0.00000 -0.00053 -0.00166 1.86847 A41 2.20027 0.00065 0.00000 -0.00653 -0.00638 2.19389 A42 2.10789 0.00009 0.00000 -0.01583 -0.01624 2.09165 A43 1.89891 0.00144 0.00000 -0.00232 -0.00465 1.89425 A44 2.35233 -0.00017 0.00000 0.00027 0.00136 2.35368 A45 2.03182 -0.00127 0.00000 0.00234 0.00343 2.03524 A46 1.90009 0.00128 0.00000 -0.00580 -0.00978 1.89031 A47 2.35108 -0.00002 0.00000 0.00490 0.00560 2.35669 A48 2.03189 -0.00126 0.00000 0.00200 0.00272 2.03460 A49 1.88759 -0.00136 0.00000 0.00516 0.00131 1.88890 A50 1.78382 -0.00026 0.00000 -0.02704 -0.02893 1.75489 A51 1.67468 -0.00015 0.00000 0.03387 0.03345 1.70813 A52 1.76721 0.00069 0.00000 0.04612 0.04385 1.81105 A53 1.84578 0.00070 0.00000 -0.03497 -0.03553 1.81025 D1 -0.12754 0.00023 0.00000 0.06263 0.06256 -0.06498 D2 1.94672 0.00032 0.00000 0.06109 0.06110 2.00782 D3 -2.30256 0.00048 0.00000 0.06859 0.06865 -2.23391 D4 -2.22115 0.00006 0.00000 0.05718 0.05704 -2.16411 D5 -0.14689 0.00016 0.00000 0.05564 0.05558 -0.09131 D6 1.88701 0.00031 0.00000 0.06313 0.06313 1.95014 D7 2.03363 -0.00026 0.00000 0.07170 0.07091 2.10454 D8 -2.17530 -0.00017 0.00000 0.07016 0.06945 -2.10585 D9 -0.14140 -0.00002 0.00000 0.07766 0.07700 -0.06440 D10 -0.47372 0.00044 0.00000 -0.05649 -0.05606 -0.52977 D11 1.27294 0.00017 0.00000 -0.05293 -0.05270 1.22025 D12 3.04408 0.00012 0.00000 -0.07185 -0.07191 2.97217 D13 1.63444 0.00028 0.00000 -0.05713 -0.05692 1.57752 D14 -2.90209 0.00001 0.00000 -0.05356 -0.05356 -2.95565 D15 -1.13095 -0.00003 0.00000 -0.07249 -0.07277 -1.20372 D16 -2.63430 0.00036 0.00000 -0.06229 -0.06192 -2.69622 D17 -0.88765 0.00009 0.00000 -0.05872 -0.05856 -0.94620 D18 0.88349 0.00004 0.00000 -0.07765 -0.07777 0.80572 D19 -1.69993 0.00071 0.00000 0.07270 0.07253 -1.62740 D20 0.49865 -0.00044 0.00000 0.07723 0.07644 0.57509 D21 2.52597 0.00022 0.00000 0.08294 0.08236 2.60833 D22 0.66691 -0.00061 0.00000 -0.05034 -0.05047 0.61645 D23 -1.10550 -0.00034 0.00000 -0.04628 -0.04651 -1.15201 D24 -2.87183 -0.00044 0.00000 -0.03084 -0.03077 -2.90261 D25 -1.42684 -0.00050 0.00000 -0.05027 -0.05036 -1.47719 D26 3.08394 -0.00023 0.00000 -0.04621 -0.04640 3.03754 D27 1.31761 -0.00033 0.00000 -0.03077 -0.03066 1.28694 D28 2.83844 -0.00047 0.00000 -0.04670 -0.04676 2.79168 D29 1.06603 -0.00021 0.00000 -0.04263 -0.04280 1.02322 D30 -0.70031 -0.00031 0.00000 -0.02719 -0.02707 -0.72737 D31 1.52221 -0.00028 0.00000 0.04926 0.04865 1.57086 D32 -0.68078 0.00042 0.00000 0.04522 0.04528 -0.63550 D33 -2.70233 0.00003 0.00000 0.05351 0.05324 -2.64909 D34 -0.61186 -0.00016 0.00000 0.02604 0.02628 -0.58559 D35 2.70029 -0.00006 0.00000 -0.02822 -0.02799 2.67230 D36 1.15001 -0.00017 0.00000 0.03344 0.03291 1.18292 D37 -1.82102 -0.00007 0.00000 -0.02083 -0.02135 -1.84238 D38 2.94234 -0.00023 0.00000 0.00285 0.00294 2.94529 D39 -0.02869 -0.00013 0.00000 -0.05142 -0.05132 -0.08001 D40 1.15147 0.00120 0.00000 -0.04236 -0.04207 1.10940 D41 3.08681 0.00051 0.00000 -0.02374 -0.02467 3.06215 D42 -1.08434 0.00058 0.00000 -0.03448 -0.03423 -1.11857 D43 -0.94632 0.00083 0.00000 -0.05038 -0.04989 -0.99621 D44 0.98903 0.00013 0.00000 -0.03177 -0.03249 0.95653 D45 3.10105 0.00021 0.00000 -0.04251 -0.04205 3.05900 D46 -3.07516 0.00083 0.00000 -0.03776 -0.03749 -3.11264 D47 -1.13981 0.00014 0.00000 -0.01914 -0.02009 -1.15990 D48 0.97221 0.00021 0.00000 -0.02989 -0.02964 0.94257 D49 -0.01979 -0.00014 0.00000 -0.01727 -0.01734 -0.03713 D50 -2.99291 0.00012 0.00000 0.00081 0.00085 -2.99205 D51 2.95222 -0.00025 0.00000 0.03687 0.03674 2.98896 D52 -0.02090 0.00001 0.00000 0.05495 0.05493 0.03403 D53 0.57651 0.00005 0.00000 0.03291 0.03263 0.60913 D54 -1.15597 0.00040 0.00000 0.02854 0.02925 -1.12672 D55 -2.95677 0.00031 0.00000 0.05784 0.05780 -2.89898 D56 -2.73417 -0.00020 0.00000 0.01465 0.01425 -2.71992 D57 1.81654 0.00015 0.00000 0.01028 0.01087 1.82741 D58 0.01574 0.00005 0.00000 0.03958 0.03942 0.05515 D59 -1.04736 -0.00117 0.00000 -0.03702 -0.03753 -1.08488 D60 -2.99872 -0.00047 0.00000 -0.03591 -0.03489 -3.03361 D61 1.18138 -0.00062 0.00000 -0.05283 -0.05304 1.12835 D62 1.07133 -0.00119 0.00000 -0.04745 -0.04814 1.02319 D63 -0.88003 -0.00049 0.00000 -0.04634 -0.04551 -0.92554 D64 -2.98311 -0.00065 0.00000 -0.06327 -0.06365 -3.04677 D65 -3.08971 -0.00099 0.00000 -0.06448 -0.06500 3.12847 D66 1.24211 -0.00029 0.00000 -0.06337 -0.06237 1.17974 D67 -0.86097 -0.00045 0.00000 -0.08029 -0.08051 -0.94149 D68 -0.07262 0.00027 0.00000 0.05128 0.05137 -0.02125 D69 -1.89215 0.00031 0.00000 -0.00780 -0.00827 -1.90042 D70 1.72907 0.00034 0.00000 0.04504 0.04484 1.77392 D71 1.80891 -0.00011 0.00000 0.01651 0.01709 1.82600 D72 -0.01062 -0.00007 0.00000 -0.04257 -0.04256 -0.05317 D73 -2.67258 -0.00004 0.00000 0.01027 0.01056 -2.66202 D74 -1.83331 -0.00008 0.00000 0.03640 0.03729 -1.79602 D75 2.63035 -0.00005 0.00000 -0.02268 -0.02236 2.60799 D76 -0.03161 -0.00002 0.00000 0.03016 0.03076 -0.00085 D77 1.93775 0.00013 0.00000 0.12962 0.12923 2.06698 D78 -1.22165 0.00009 0.00000 0.21188 0.21200 -1.00966 D79 -0.01099 0.00023 0.00000 0.12265 0.12240 0.11141 D80 3.11279 0.00020 0.00000 0.20491 0.20516 -2.96523 D81 -2.68898 0.00008 0.00000 0.11752 0.11678 -2.57219 D82 0.43481 0.00005 0.00000 0.19978 0.19954 0.63435 D83 -0.73564 -0.00074 0.00000 0.05593 0.05712 -0.67853 D84 1.18202 -0.00042 0.00000 0.08022 0.08087 1.26288 D85 -2.51929 -0.00057 0.00000 0.09780 0.09821 -2.42107 D86 -1.92028 0.00003 0.00000 -0.05637 -0.05631 -1.97659 D87 1.23983 -0.00019 0.00000 -0.07686 -0.07666 1.16317 D88 0.02888 -0.00009 0.00000 -0.05086 -0.05113 -0.02224 D89 -3.09419 -0.00030 0.00000 -0.07134 -0.07148 3.11752 D90 2.72140 0.00009 0.00000 -0.09757 -0.09759 2.62381 D91 -0.40167 -0.00012 0.00000 -0.11805 -0.11794 -0.51961 D92 0.60291 0.00024 0.00000 0.02529 0.02494 0.62785 D93 -1.35710 0.00021 0.00000 0.04111 0.04176 -1.31534 D94 2.32339 0.00041 0.00000 0.09631 0.09700 2.42039 D95 -0.03578 0.00025 0.00000 0.12801 0.12833 0.09255 D96 3.09113 0.00043 0.00000 0.14423 0.14446 -3.04759 D97 0.02918 -0.00031 0.00000 -0.15465 -0.15442 -0.12524 D98 -3.09828 -0.00030 0.00000 -0.21998 -0.21986 2.96504 D99 0.48315 -0.00022 0.00000 -0.11060 -0.11061 0.37255 D100 -0.21475 0.00016 0.00000 -0.05675 -0.05708 -0.27184 Item Value Threshold Converged? Maximum Force 0.004729 0.000450 NO RMS Force 0.000805 0.000300 NO Maximum Displacement 0.270674 0.001800 NO RMS Displacement 0.047428 0.001200 NO Predicted change in Energy=-2.655132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.376336 -0.760497 -0.590831 2 6 0 2.397368 0.758228 -0.545919 3 6 0 1.297337 1.348090 0.261345 4 6 0 0.860576 0.685076 1.412195 5 6 0 0.892312 -0.714664 1.412745 6 6 0 1.314399 -1.366382 0.250582 7 6 0 -0.331595 -0.698248 -1.013272 8 6 0 -0.324515 0.706417 -1.024195 9 6 0 -1.504672 1.154850 -0.237106 10 6 0 -1.468741 -1.129974 -0.160425 11 8 0 -2.209502 0.014656 0.203383 12 8 0 -1.840244 -2.194090 0.311130 13 8 0 -1.961341 2.240096 0.088518 14 1 0 3.366351 -1.146328 -0.229129 15 1 0 2.281554 -1.111424 -1.649865 16 1 0 3.359542 1.092961 -0.073538 17 1 0 2.381074 1.182995 -1.580894 18 1 0 1.117966 2.429085 0.146136 19 1 0 0.401835 1.235669 2.249248 20 1 0 0.428873 -1.280301 2.237629 21 1 0 1.132525 -2.446638 0.142391 22 1 0 0.051018 -1.334194 -1.811392 23 1 0 0.063168 1.335134 -1.827684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519534 0.000000 3 C 2.517257 1.486499 0.000000 4 C 2.898159 2.490240 1.398143 0.000000 5 C 2.493741 2.875929 2.396814 1.400100 0.000000 6 C 1.484178 2.514200 2.714547 2.400788 1.397683 7 C 2.741391 3.128415 2.909564 3.036074 2.717310 8 C 3.103907 2.764069 2.166739 2.709408 3.072265 9 C 4.342338 3.934284 2.852551 2.921519 3.458702 10 C 3.886693 4.319805 3.737631 3.345633 2.867389 11 O 4.718215 4.726267 3.752243 3.366907 3.408183 12 O 4.544037 5.235271 4.732223 4.098337 3.296835 13 O 5.317943 4.647235 3.382977 3.483306 4.315961 14 H 1.122419 2.160236 3.277728 3.510968 3.000492 15 H 1.119681 2.174329 3.266590 3.823977 3.386294 16 H 2.160924 1.122929 2.104738 2.935746 3.400554 17 H 2.181148 1.118868 2.143732 3.393880 3.844398 18 H 3.507142 2.215304 1.101816 2.170419 3.396818 19 H 3.993668 3.467428 2.183190 1.101931 2.178096 20 H 3.473182 3.972242 3.401230 2.174952 1.102341 21 H 2.219854 3.513512 3.800167 3.390279 2.161304 22 H 2.688122 3.388954 3.611675 3.889003 3.389196 23 H 3.357412 2.724744 2.426393 3.399301 3.922949 6 7 8 9 10 6 C 0.000000 7 C 2.180143 0.000000 8 C 2.933870 1.404725 0.000000 9 C 3.813346 2.326481 1.487740 0.000000 10 C 2.823240 1.485543 2.329740 2.286393 0.000000 11 O 3.785151 2.348407 2.353436 1.410978 1.411121 12 O 3.261983 2.503519 3.534611 3.410069 1.221770 13 O 4.874774 3.536082 2.503897 1.221613 3.414967 14 H 2.118739 3.806634 4.205626 5.387239 4.835608 15 H 2.147578 2.721123 3.238457 4.633291 4.035281 16 H 3.214970 4.209040 3.824322 4.867356 5.316137 17 H 3.315332 3.349603 2.803078 4.111639 4.710481 18 H 3.801982 3.636710 2.533379 2.940881 4.410435 19 H 3.405600 3.862899 3.394572 3.134207 3.860291 20 H 2.177136 3.389020 3.892832 3.974024 3.061732 21 H 1.100789 2.556575 3.664103 4.479904 2.931192 22 H 2.418450 1.089870 2.219189 3.330749 2.253235 23 H 3.630834 2.225701 1.091410 2.240661 3.347126 11 12 13 14 15 11 O 0.000000 12 O 2.241991 0.000000 13 O 2.242178 4.441422 0.000000 14 H 5.711838 5.338381 6.320844 0.000000 15 H 4.987200 4.691150 5.679509 1.787874 0.000000 16 H 5.679232 6.163639 5.445547 2.244699 2.916535 17 H 5.061822 5.727476 4.770845 2.867715 2.297611 18 H 4.111543 5.491082 3.085640 4.240240 4.136998 19 H 3.534899 4.532821 3.355924 4.539231 4.923948 20 H 3.574366 3.113728 4.767074 3.838179 4.309705 21 H 4.151004 2.988245 5.616083 2.611286 2.513016 22 H 3.314916 2.970083 4.520487 3.678353 2.247445 23 H 3.321735 4.544549 2.930772 4.429904 3.307340 16 17 18 19 20 16 H 0.000000 17 H 1.799342 0.000000 18 H 2.618806 2.476048 0.000000 19 H 3.763473 4.311629 2.521936 0.000000 20 H 4.422972 4.945708 4.313784 2.516142 0.000000 21 H 4.187481 4.207472 4.875746 4.304897 2.499098 22 H 4.456181 3.437809 4.374079 4.818305 4.066970 23 H 3.741892 2.335966 2.491043 4.092183 4.847784 21 22 23 21 H 0.000000 22 H 2.494886 0.000000 23 H 4.396194 2.669405 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.425997 0.643500 -0.562274 2 6 0 -2.386374 -0.870865 -0.443479 3 6 0 -1.240636 -1.378385 0.356139 4 6 0 -0.796067 -0.643360 1.459272 5 6 0 -0.882398 0.752516 1.393272 6 6 0 -1.363976 1.329680 0.214934 7 6 0 0.268541 0.662148 -1.066595 8 6 0 0.315985 -0.740614 -1.009487 9 6 0 1.535631 -1.104965 -0.239368 10 6 0 1.412820 1.177895 -0.271944 11 8 0 2.208194 0.081266 0.123085 12 8 0 1.756350 2.277217 0.135730 13 8 0 2.043803 -2.154877 0.123654 14 1 0 -3.419128 1.009300 -0.188503 15 1 0 -2.376519 0.944954 -1.639475 16 1 0 -3.320274 -1.217723 0.074681 17 1 0 -2.384289 -1.345366 -1.456746 18 1 0 -1.022703 -2.456257 0.287622 19 1 0 -0.291495 -1.134289 2.307003 20 1 0 -0.417075 1.375240 2.174838 21 1 0 -1.227714 2.409332 0.049042 22 1 0 -0.162171 1.243049 -1.881983 23 1 0 -0.070574 -1.422392 -1.769043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593626 0.8590744 0.6516349 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 468.6005863064 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999709 0.006554 0.000670 -0.023206 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) = -0.496810793402E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-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 0.001104507 -0.000650668 -0.002968385 2 6 -0.001350629 0.001889805 -0.000040278 3 6 -0.007371647 -0.001142163 0.006082535 4 6 0.006061566 -0.000620853 -0.001819113 5 6 -0.001716995 0.001238323 -0.003769433 6 6 -0.005411985 0.002930621 0.007237790 7 6 0.003638307 -0.002869950 -0.000821282 8 6 -0.000070918 0.002395431 -0.001793433 9 6 -0.001544361 -0.000305231 0.001797469 10 6 -0.000870191 0.000750337 0.002823146 11 8 -0.000345267 0.000634218 0.004926924 12 8 -0.001988491 0.002883227 -0.003915175 13 8 -0.000001218 -0.003616971 -0.001389721 14 1 0.002213226 -0.001325449 0.001718862 15 1 -0.001080442 -0.000643629 -0.002268541 16 1 0.002801833 0.001064539 0.000254601 17 1 -0.000040756 -0.000195435 -0.002379712 18 1 0.001046791 0.000340684 0.000553504 19 1 -0.000922396 -0.000722156 -0.002206379 20 1 0.000505859 0.000534804 -0.001098050 21 1 0.001522640 -0.001037662 -0.000597787 22 1 0.001364251 -0.002623954 -0.000304124 23 1 0.002456315 0.001092131 -0.000023418 ------------------------------------------------------------------- Cartesian Forces: Max 0.007371647 RMS 0.002501628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005064107 RMS 0.001177427 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 8 15 16 28 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 --- -0.05766 -0.00183 0.00114 0.00461 0.00803 Eigenvalues --- 0.01095 0.01644 0.01713 0.01925 0.02032 Eigenvalues --- 0.02188 0.02582 0.02905 0.03236 0.03420 Eigenvalues --- 0.03465 0.03832 0.04294 0.04388 0.04463 Eigenvalues --- 0.04819 0.05537 0.06081 0.06555 0.06926 Eigenvalues --- 0.07146 0.07338 0.07887 0.08566 0.09106 Eigenvalues --- 0.09164 0.10810 0.11262 0.14089 0.15725 Eigenvalues --- 0.15930 0.17850 0.21067 0.21728 0.24160 Eigenvalues --- 0.24974 0.29905 0.30467 0.30629 0.31031 Eigenvalues --- 0.31973 0.32711 0.32773 0.32930 0.33355 Eigenvalues --- 0.33474 0.34177 0.34784 0.35583 0.38367 Eigenvalues --- 0.39879 0.44288 0.44699 0.49940 0.59089 Eigenvalues --- 0.65257 0.99598 1.076831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D75 D73 D82 1 0.54160 0.53839 0.13589 -0.13469 -0.12767 R17 R13 D34 R8 D22 1 -0.12571 -0.12096 0.12011 -0.11839 -0.11641 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.05477 -0.00135 -0.00042 -0.05766 2 R2 -0.03609 -0.02128 -0.00106 -0.00183 3 R3 0.03653 0.00602 -0.00022 0.00114 4 R4 0.03550 0.00585 -0.00073 0.00461 5 R5 -0.03161 -0.02561 0.00415 0.00803 6 R6 0.03722 0.00425 -0.00011 0.01095 7 R7 0.03568 0.00480 0.00185 0.01644 8 R8 0.02879 -0.11839 -0.00040 0.01713 9 R9 -0.27064 0.53839 -0.00008 0.01925 10 R10 0.02487 -0.00213 0.00165 0.02032 11 R11 -0.01931 0.11430 -0.00123 0.02188 12 R12 0.02169 0.00316 -0.00023 0.02582 13 R13 0.02730 -0.12096 -0.00016 0.02905 14 R14 0.02224 0.00293 -0.00060 0.03236 15 R15 -0.25326 0.54160 -0.00027 0.03420 16 R16 0.02351 -0.00144 -0.00022 0.03465 17 R17 0.04050 -0.12571 -0.00104 0.03832 18 R18 0.01189 0.00552 0.00142 0.04294 19 R19 0.01835 -0.00583 -0.00073 0.04388 20 R20 0.01658 0.00631 -0.00046 0.04463 21 R21 0.01957 -0.00405 0.00128 0.04819 22 R22 0.01824 -0.00109 -0.00025 0.05537 23 R23 0.02987 -0.00261 -0.00057 0.06081 24 R24 0.01746 -0.00133 -0.00046 0.06555 25 R25 0.03008 -0.00271 0.00056 0.06926 26 R26 -0.11898 0.04246 -0.00035 0.07146 27 R27 -0.00014 0.04832 -0.00021 0.07338 28 A1 0.00704 0.01714 -0.00119 0.07887 29 A2 -0.00553 -0.01206 -0.00035 0.08566 30 A3 -0.01484 0.00024 0.00073 0.09106 31 A4 0.01495 -0.02144 0.00100 0.09164 32 A5 -0.00508 0.01109 0.00009 0.10810 33 A6 0.00390 0.00317 -0.00014 0.11262 34 A7 0.00668 0.02158 -0.00023 0.14089 35 A8 -0.00485 -0.01440 -0.00028 0.15725 36 A9 -0.00782 0.00104 -0.00043 0.15930 37 A10 0.00005 -0.02484 0.00019 0.17850 38 A11 -0.00874 0.00766 0.00065 0.21067 39 A12 0.01580 0.00687 0.00203 0.21728 40 A13 -0.01695 0.02774 0.00242 0.24160 41 A14 0.04742 -0.06156 -0.00027 0.24974 42 A15 0.00336 -0.00116 -0.00378 0.29905 43 A16 -0.01650 -0.03157 -0.00068 0.30467 44 A17 0.00623 0.02181 -0.00076 0.30629 45 A18 -0.01063 -0.03475 -0.00059 0.31031 46 A19 -0.01360 0.01624 0.00102 0.31973 47 A20 0.00931 0.01652 0.00044 0.32711 48 A21 0.01674 -0.03175 0.00046 0.32773 49 A22 -0.00824 0.01678 -0.00048 0.32930 50 A23 0.01504 -0.03158 -0.00084 0.33355 51 A24 0.00500 0.01595 0.00006 0.33474 52 A25 -0.01109 0.02454 0.00231 0.34177 53 A26 0.02808 -0.06290 -0.00010 0.34784 54 A27 0.01067 -0.00090 -0.00210 0.35583 55 A28 -0.01904 -0.02930 0.00722 0.38367 56 A29 -0.00196 0.02059 0.00839 0.39879 57 A30 -0.00198 -0.03103 0.00169 0.44288 58 A31 0.01379 -0.01206 -0.00031 0.44699 59 A32 0.04111 -0.02943 0.00126 0.49940 60 A33 0.01979 -0.08499 0.00472 0.59089 61 A34 -0.00870 0.01817 -0.00123 0.65257 62 A35 -0.03783 0.03055 0.00009 0.99598 63 A36 0.01178 0.01539 -0.00478 1.07683 64 A37 0.00496 -0.01877 0.000001000.00000 65 A38 0.06509 -0.02279 0.000001000.00000 66 A39 0.03447 -0.08354 0.000001000.00000 67 A40 -0.01259 0.01810 0.000001000.00000 68 A41 -0.03300 0.03759 0.000001000.00000 69 A42 -0.00881 0.01361 0.000001000.00000 70 A43 0.00999 -0.01301 0.000001000.00000 71 A44 0.05926 0.01048 0.000001000.00000 72 A45 -0.06924 0.00252 0.000001000.00000 73 A46 0.00437 -0.01311 0.000001000.00000 74 A47 0.06228 0.01086 0.000001000.00000 75 A48 -0.06828 0.00297 0.000001000.00000 76 A49 -0.02163 -0.01460 0.000001000.00000 77 A50 -0.02091 0.05883 0.000001000.00000 78 A51 -0.05336 0.06127 0.000001000.00000 79 A52 -0.01384 0.06446 0.000001000.00000 80 A53 -0.01545 0.05854 0.000001000.00000 81 D1 -0.04674 0.00420 0.000001000.00000 82 D2 -0.04581 -0.02343 0.000001000.00000 83 D3 -0.03402 -0.02307 0.000001000.00000 84 D4 -0.06640 0.02881 0.000001000.00000 85 D5 -0.06547 0.00118 0.000001000.00000 86 D6 -0.05368 0.00154 0.000001000.00000 87 D7 -0.05979 0.03170 0.000001000.00000 88 D8 -0.05886 0.00406 0.000001000.00000 89 D9 -0.04707 0.00442 0.000001000.00000 90 D10 -0.00030 0.10583 0.000001000.00000 91 D11 -0.00789 0.03870 0.000001000.00000 92 D12 0.00717 -0.03134 0.000001000.00000 93 D13 0.00769 0.08645 0.000001000.00000 94 D14 0.00010 0.01932 0.000001000.00000 95 D15 0.01516 -0.05072 0.000001000.00000 96 D16 0.01803 0.08409 0.000001000.00000 97 D17 0.01044 0.01696 0.000001000.00000 98 D18 0.02550 -0.05308 0.000001000.00000 99 D19 -0.04005 0.03185 0.000001000.00000 100 D20 -0.04543 0.06212 0.000001000.00000 101 D21 -0.02819 0.04418 0.000001000.00000 102 D22 0.06236 -0.11641 0.000001000.00000 103 D23 0.05728 -0.04914 0.000001000.00000 104 D24 0.04323 0.02384 0.000001000.00000 105 D25 0.06436 -0.09451 0.000001000.00000 106 D26 0.05928 -0.02724 0.000001000.00000 107 D27 0.04523 0.04573 0.000001000.00000 108 D28 0.05014 -0.09295 0.000001000.00000 109 D29 0.04506 -0.02569 0.000001000.00000 110 D30 0.03101 0.04729 0.000001000.00000 111 D31 -0.00106 -0.01967 0.000001000.00000 112 D32 0.00242 -0.05396 0.000001000.00000 113 D33 -0.00182 -0.03232 0.000001000.00000 114 D34 -0.01830 0.12011 0.000001000.00000 115 D35 -0.14084 0.11241 0.000001000.00000 116 D36 0.02345 0.03563 0.000001000.00000 117 D37 -0.09909 0.02793 0.000001000.00000 118 D38 0.00227 -0.01959 0.000001000.00000 119 D39 -0.12027 -0.02729 0.000001000.00000 120 D40 -0.01832 0.00791 0.000001000.00000 121 D41 -0.00375 0.01217 0.000001000.00000 122 D42 0.00245 0.00467 0.000001000.00000 123 D43 -0.00716 -0.00179 0.000001000.00000 124 D44 0.00742 0.00246 0.000001000.00000 125 D45 0.01362 -0.00503 0.000001000.00000 126 D46 -0.00821 -0.01106 0.000001000.00000 127 D47 0.00637 -0.00681 0.000001000.00000 128 D48 0.01257 -0.01430 0.000001000.00000 129 D49 -0.02590 -0.00418 0.000001000.00000 130 D50 -0.09693 -0.01289 0.000001000.00000 131 D51 0.09530 0.00681 0.000001000.00000 132 D52 0.02428 -0.00190 0.000001000.00000 133 D53 0.03542 -0.11376 0.000001000.00000 134 D54 0.01626 -0.02765 0.000001000.00000 135 D55 0.03037 0.02137 0.000001000.00000 136 D56 0.10785 -0.11029 0.000001000.00000 137 D57 0.08870 -0.02418 0.000001000.00000 138 D58 0.10281 0.02484 0.000001000.00000 139 D59 0.03499 -0.00956 0.000001000.00000 140 D60 0.02353 -0.01374 0.000001000.00000 141 D61 0.00509 -0.01243 0.000001000.00000 142 D62 0.02560 -0.00088 0.000001000.00000 143 D63 0.01414 -0.00506 0.000001000.00000 144 D64 -0.00431 -0.00375 0.000001000.00000 145 D65 0.01927 0.00801 0.000001000.00000 146 D66 0.00781 0.00383 0.000001000.00000 147 D67 -0.01064 0.00514 0.000001000.00000 148 D68 -0.01564 0.00342 0.000001000.00000 149 D69 -0.08582 0.02938 0.000001000.00000 150 D70 0.01807 -0.10409 0.000001000.00000 151 D71 0.03290 -0.02718 0.000001000.00000 152 D72 -0.03729 -0.00122 0.000001000.00000 153 D73 0.06660 -0.13469 0.000001000.00000 154 D74 -0.03446 0.10993 0.000001000.00000 155 D75 -0.10465 0.13589 0.000001000.00000 156 D76 -0.00076 0.00242 0.000001000.00000 157 D77 0.18810 0.00302 0.000001000.00000 158 D78 0.22454 -0.01155 0.000001000.00000 159 D79 0.15915 0.02259 0.000001000.00000 160 D80 0.19559 0.00802 0.000001000.00000 161 D81 0.23953 -0.11310 0.000001000.00000 162 D82 0.27597 -0.12767 0.000001000.00000 163 D83 -0.02039 0.01770 0.000001000.00000 164 D84 0.00206 -0.05325 0.000001000.00000 165 D85 -0.08179 0.10309 0.000001000.00000 166 D86 -0.12390 0.00311 0.000001000.00000 167 D87 -0.11512 -0.00068 0.000001000.00000 168 D88 -0.09602 -0.02079 0.000001000.00000 169 D89 -0.08724 -0.02458 0.000001000.00000 170 D90 -0.20134 0.11195 0.000001000.00000 171 D91 -0.19257 0.10816 0.000001000.00000 172 D92 -0.01852 -0.00925 0.000001000.00000 173 D93 -0.04210 0.06834 0.000001000.00000 174 D94 0.07613 -0.08306 0.000001000.00000 175 D95 0.19558 0.03423 0.000001000.00000 176 D96 0.18848 0.03722 0.000001000.00000 177 D97 -0.21877 -0.03324 0.000001000.00000 178 D98 -0.24258 -0.02125 0.000001000.00000 179 D99 0.00801 0.04847 0.000001000.00000 180 D100 0.06416 -0.05917 0.000001000.00000 RFO step: Lambda0=3.015522939D-06 Lambda=-3.36874106D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.611 Iteration 1 RMS(Cart)= 0.03309054 RMS(Int)= 0.00505823 Iteration 2 RMS(Cart)= 0.00467842 RMS(Int)= 0.00033043 Iteration 3 RMS(Cart)= 0.00001340 RMS(Int)= 0.00033023 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87150 0.00313 0.00000 0.00132 0.00181 2.87331 R2 2.80469 0.00271 0.00000 0.00642 0.00639 2.81108 R3 2.12106 0.00296 0.00000 0.00129 0.00129 2.12236 R4 2.11589 0.00212 0.00000 0.00157 0.00153 2.11742 R5 2.80908 0.00285 0.00000 0.00137 0.00115 2.81023 R6 2.12203 0.00283 0.00000 -0.00028 -0.00028 2.12175 R7 2.11435 0.00162 0.00000 0.00413 0.00432 2.11867 R8 2.64211 -0.00506 0.00000 -0.00194 -0.00207 2.64004 R9 4.09454 -0.00102 0.00000 -0.00967 -0.00910 4.08545 R10 2.08213 0.00011 0.00000 0.00045 0.00045 2.08258 R11 2.64581 -0.00203 0.00000 -0.00378 -0.00390 2.64190 R12 2.08235 -0.00165 0.00000 -0.00042 -0.00042 2.08193 R13 2.64124 -0.00391 0.00000 -0.00029 -0.00028 2.64096 R14 2.08312 -0.00131 0.00000 -0.00125 -0.00125 2.08187 R15 4.11987 -0.00117 0.00000 -0.03375 -0.03385 4.08602 R16 2.08019 0.00083 0.00000 0.00140 0.00140 2.08159 R17 2.65455 0.00165 0.00000 0.00335 0.00272 2.65727 R18 2.80727 0.00280 0.00000 0.00348 0.00328 2.81055 R19 2.05956 0.00222 0.00000 0.00256 0.00249 2.06205 R20 2.81142 0.00234 0.00000 0.00001 0.00005 2.81148 R21 2.06247 0.00169 0.00000 0.00069 0.00015 2.06262 R22 2.66636 -0.00133 0.00000 -0.00100 -0.00071 2.66565 R23 2.30851 -0.00358 0.00000 0.00006 0.00006 2.30857 R24 2.66663 -0.00083 0.00000 -0.00181 -0.00167 2.66496 R25 2.30881 -0.00342 0.00000 -0.00031 -0.00031 2.30850 R26 4.24705 -0.00016 0.00000 -0.04257 -0.04256 4.20449 R27 4.41434 -0.00043 0.00000 -0.27305 -0.27308 4.14126 A1 1.98358 -0.00125 0.00000 0.00182 0.00135 1.98493 A2 1.89846 0.00007 0.00000 0.00812 0.00819 1.90665 A3 1.92024 0.00131 0.00000 -0.01085 -0.01044 1.90981 A4 1.88397 0.00019 0.00000 -0.00454 -0.00439 1.87958 A5 1.92591 -0.00032 0.00000 -0.00202 -0.00209 1.92383 A6 1.84598 0.00007 0.00000 0.00835 0.00825 1.85423 A7 1.98494 -0.00094 0.00000 -0.00137 -0.00231 1.98263 A8 1.89887 -0.00010 0.00000 0.01002 0.00985 1.90872 A9 1.93039 0.00044 0.00000 -0.01196 -0.01079 1.91961 A10 1.86224 0.00055 0.00000 0.01447 0.01506 1.87731 A11 1.91869 0.00047 0.00000 -0.00787 -0.00850 1.91019 A12 1.86339 -0.00041 0.00000 -0.00204 -0.00237 1.86103 A13 2.08290 -0.00006 0.00000 0.01325 0.01329 2.09619 A14 1.68525 -0.00015 0.00000 -0.03790 -0.03807 1.64718 A15 2.04093 -0.00040 0.00000 -0.00796 -0.00768 2.03325 A16 1.68515 -0.00012 0.00000 0.00786 0.00780 1.69295 A17 2.09493 0.00043 0.00000 -0.00539 -0.00567 2.08925 A18 1.67766 0.00037 0.00000 0.02975 0.03008 1.70773 A19 2.05706 0.00146 0.00000 0.00444 0.00423 2.06129 A20 2.11574 -0.00110 0.00000 -0.00457 -0.00452 2.11122 A21 2.10444 -0.00048 0.00000 -0.00174 -0.00170 2.10273 A22 2.06313 0.00111 0.00000 -0.00188 -0.00197 2.06116 A23 2.09874 -0.00029 0.00000 0.00233 0.00230 2.10103 A24 2.10587 -0.00075 0.00000 0.00306 0.00300 2.10887 A25 2.09107 0.00011 0.00000 0.00040 0.00026 2.09133 A26 1.65735 0.00013 0.00000 -0.00270 -0.00291 1.65444 A27 2.05230 -0.00094 0.00000 -0.01365 -0.01349 2.03881 A28 1.68215 -0.00029 0.00000 0.00752 0.00769 1.68984 A29 2.08222 0.00084 0.00000 0.00479 0.00447 2.08668 A30 1.69011 0.00012 0.00000 0.01860 0.01856 1.70867 A31 1.88300 -0.00050 0.00000 -0.00407 -0.00409 1.87891 A32 1.72749 0.00095 0.00000 0.02571 0.02572 1.75321 A33 1.55145 0.00020 0.00000 -0.01728 -0.01704 1.53440 A34 1.87437 -0.00164 0.00000 -0.00221 -0.00243 1.87194 A35 2.18465 0.00110 0.00000 0.01392 0.01361 2.19825 A36 2.11714 0.00029 0.00000 -0.01296 -0.01243 2.10471 A37 1.87056 0.00017 0.00000 0.00670 0.00665 1.87721 A38 1.76259 -0.00004 0.00000 -0.01178 -0.01173 1.75086 A39 1.57110 -0.00030 0.00000 -0.01765 -0.01738 1.55372 A40 1.86847 -0.00126 0.00000 0.00128 0.00111 1.86958 A41 2.19389 0.00051 0.00000 0.00325 0.00263 2.19652 A42 2.09165 0.00092 0.00000 0.00814 0.00853 2.10018 A43 1.89425 0.00249 0.00000 0.00318 0.00265 1.89690 A44 2.35368 -0.00010 0.00000 -0.00164 -0.00140 2.35228 A45 2.03524 -0.00239 0.00000 -0.00155 -0.00131 2.03393 A46 1.89031 0.00243 0.00000 0.00650 0.00542 1.89573 A47 2.35669 0.00014 0.00000 -0.00416 -0.00395 2.35274 A48 2.03460 -0.00254 0.00000 -0.00031 -0.00009 2.03451 A49 1.88890 -0.00186 0.00000 0.00060 -0.00001 1.88889 A50 1.75489 -0.00010 0.00000 -0.01093 -0.01086 1.74403 A51 1.70813 -0.00066 0.00000 0.05801 0.05822 1.76635 A52 1.81105 0.00019 0.00000 0.01551 0.01519 1.82625 A53 1.81025 0.00083 0.00000 0.02436 0.02342 1.83367 D1 -0.06498 0.00017 0.00000 0.06300 0.06286 -0.00212 D2 2.00782 0.00021 0.00000 0.08727 0.08735 2.09517 D3 -2.23391 -0.00009 0.00000 0.08391 0.08409 -2.14982 D4 -2.16411 0.00069 0.00000 0.06186 0.06176 -2.10235 D5 -0.09131 0.00074 0.00000 0.08614 0.08625 -0.00506 D6 1.95014 0.00043 0.00000 0.08277 0.08299 2.03313 D7 2.10454 -0.00016 0.00000 0.05323 0.05305 2.15759 D8 -2.10585 -0.00012 0.00000 0.07751 0.07754 -2.02831 D9 -0.06440 -0.00042 0.00000 0.07415 0.07428 0.00988 D10 -0.52977 0.00086 0.00000 -0.03368 -0.03353 -0.56330 D11 1.22025 0.00061 0.00000 -0.02643 -0.02623 1.19401 D12 2.97217 0.00065 0.00000 -0.00916 -0.00916 2.96302 D13 1.57752 0.00029 0.00000 -0.02544 -0.02540 1.55211 D14 -2.95565 0.00004 0.00000 -0.01820 -0.01811 -2.97376 D15 -1.20372 0.00008 0.00000 -0.00093 -0.00104 -1.20476 D16 -2.69622 0.00031 0.00000 -0.01912 -0.01915 -2.71538 D17 -0.94620 0.00007 0.00000 -0.01187 -0.01186 -0.95807 D18 0.80572 0.00010 0.00000 0.00540 0.00521 0.81094 D19 -1.62740 0.00040 0.00000 0.00798 0.00820 -1.61920 D20 0.57509 -0.00050 0.00000 0.00099 0.00096 0.57605 D21 2.60833 -0.00039 0.00000 -0.00074 -0.00069 2.60764 D22 0.61645 -0.00063 0.00000 -0.05581 -0.05592 0.56052 D23 -1.15201 -0.00039 0.00000 -0.04545 -0.04497 -1.19698 D24 -2.90261 -0.00065 0.00000 -0.05737 -0.05748 -2.96009 D25 -1.47719 -0.00033 0.00000 -0.07732 -0.07726 -1.55445 D26 3.03754 -0.00008 0.00000 -0.06696 -0.06631 2.97123 D27 1.28694 -0.00034 0.00000 -0.07888 -0.07881 1.20813 D28 2.79168 -0.00038 0.00000 -0.07881 -0.07830 2.71338 D29 1.02322 -0.00014 0.00000 -0.06846 -0.06735 0.95588 D30 -0.72737 -0.00040 0.00000 -0.08038 -0.07985 -0.80723 D31 1.57086 0.00010 0.00000 0.01705 0.01791 1.58877 D32 -0.63550 0.00065 0.00000 0.03331 0.03462 -0.60089 D33 -2.64909 -0.00002 0.00000 0.02136 0.02248 -2.62661 D34 -0.58559 -0.00052 0.00000 0.00954 0.00981 -0.57577 D35 2.67230 0.00066 0.00000 0.02784 0.02800 2.70030 D36 1.18292 -0.00079 0.00000 -0.02706 -0.02717 1.15575 D37 -1.84238 0.00039 0.00000 -0.00876 -0.00899 -1.85136 D38 2.94529 -0.00032 0.00000 0.01154 0.01167 2.95696 D39 -0.08001 0.00086 0.00000 0.02984 0.02986 -0.05015 D40 1.10940 0.00104 0.00000 0.01619 0.01628 1.12568 D41 3.06215 -0.00030 0.00000 0.01498 0.01485 3.07699 D42 -1.11857 0.00057 0.00000 0.01800 0.01867 -1.09990 D43 -0.99621 0.00116 0.00000 0.00864 0.00870 -0.98751 D44 0.95653 -0.00018 0.00000 0.00744 0.00727 0.96380 D45 3.05900 0.00069 0.00000 0.01045 0.01109 3.07009 D46 -3.11264 0.00067 0.00000 0.00670 0.00643 -3.10621 D47 -1.15990 -0.00067 0.00000 0.00549 0.00500 -1.15490 D48 0.94257 0.00020 0.00000 0.00850 0.00883 0.95140 D49 -0.03713 0.00073 0.00000 0.02175 0.02167 -0.01546 D50 -2.99205 0.00038 0.00000 0.00043 0.00030 -2.99175 D51 2.98896 -0.00048 0.00000 0.00338 0.00338 2.99233 D52 0.03403 -0.00084 0.00000 -0.01795 -0.01799 0.01604 D53 0.60913 -0.00053 0.00000 -0.01229 -0.01244 0.59669 D54 -1.12672 -0.00053 0.00000 -0.01371 -0.01371 -1.14043 D55 -2.89898 -0.00069 0.00000 -0.04103 -0.04119 -2.94017 D56 -2.71992 -0.00012 0.00000 0.00905 0.00894 -2.71098 D57 1.82741 -0.00012 0.00000 0.00762 0.00768 1.83509 D58 0.05515 -0.00028 0.00000 -0.01970 -0.01981 0.03535 D59 -1.08488 -0.00144 0.00000 -0.00239 -0.00220 -1.08708 D60 -3.03361 0.00010 0.00000 -0.00930 -0.00890 -3.04251 D61 1.12835 -0.00029 0.00000 0.00494 0.00504 1.13339 D62 1.02319 -0.00136 0.00000 -0.00122 -0.00117 1.02202 D63 -0.92554 0.00019 0.00000 -0.00813 -0.00788 -0.93342 D64 -3.04677 -0.00020 0.00000 0.00612 0.00606 -3.04070 D65 3.12847 -0.00053 0.00000 0.00898 0.00906 3.13753 D66 1.17974 0.00102 0.00000 0.00207 0.00235 1.18209 D67 -0.94149 0.00063 0.00000 0.01631 0.01630 -0.92519 D68 -0.02125 0.00010 0.00000 0.00010 0.00007 -0.02118 D69 -1.90042 0.00061 0.00000 0.01003 0.01004 -1.89038 D70 1.77392 0.00009 0.00000 -0.01626 -0.01629 1.75763 D71 1.82600 0.00028 0.00000 0.02652 0.02641 1.85241 D72 -0.05317 0.00078 0.00000 0.03645 0.03638 -0.01679 D73 -2.66202 0.00027 0.00000 0.01016 0.01005 -2.65197 D74 -1.79602 -0.00029 0.00000 0.01936 0.01936 -1.77666 D75 2.60799 0.00022 0.00000 0.02929 0.02933 2.63733 D76 -0.00085 -0.00030 0.00000 0.00300 0.00300 0.00215 D77 2.06698 -0.00173 0.00000 -0.05993 -0.05997 2.00701 D78 -1.00966 -0.00220 0.00000 -0.10164 -0.10162 -1.11128 D79 0.11141 -0.00109 0.00000 -0.06517 -0.06521 0.04620 D80 -2.96523 -0.00156 0.00000 -0.10688 -0.10686 -3.07209 D81 -2.57219 -0.00085 0.00000 -0.06711 -0.06706 -2.63926 D82 0.63435 -0.00132 0.00000 -0.10882 -0.10871 0.52564 D83 -0.67853 -0.00041 0.00000 -0.01338 -0.01366 -0.69219 D84 1.26288 -0.00061 0.00000 -0.02788 -0.02835 1.23454 D85 -2.42107 -0.00168 0.00000 -0.03183 -0.03241 -2.45349 D86 -1.97659 0.00022 0.00000 0.00136 0.00141 -1.97518 D87 1.16317 0.00040 0.00000 -0.01048 -0.01035 1.15282 D88 -0.02224 -0.00002 0.00000 0.00431 0.00429 -0.01796 D89 3.11752 0.00015 0.00000 -0.00752 -0.00748 3.11004 D90 2.62381 0.00036 0.00000 0.02715 0.02690 2.65071 D91 -0.51961 0.00053 0.00000 0.01532 0.01513 -0.50448 D92 0.62785 0.00071 0.00000 0.03511 0.03531 0.66316 D93 -1.31534 0.00058 0.00000 0.03935 0.03959 -1.27575 D94 2.42039 0.00061 0.00000 0.01212 0.01241 2.43280 D95 0.09255 -0.00076 0.00000 -0.04548 -0.04546 0.04709 D96 -3.04759 -0.00090 0.00000 -0.03610 -0.03612 -3.08372 D97 -0.12524 0.00114 0.00000 0.06767 0.06777 -0.05747 D98 2.96504 0.00159 0.00000 0.10041 0.10060 3.06564 D99 0.37255 -0.00028 0.00000 0.00795 0.00805 0.38060 D100 -0.27184 -0.00036 0.00000 -0.05364 -0.05412 -0.32595 Item Value Threshold Converged? Maximum Force 0.005064 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.227766 0.001800 NO RMS Displacement 0.035315 0.001200 NO Predicted change in Energy=-1.897655D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.375181 -0.756867 -0.577722 2 6 0 2.371901 0.763598 -0.569121 3 6 0 1.299484 1.351789 0.276721 4 6 0 0.871364 0.686735 1.428312 5 6 0 0.884806 -0.711231 1.424905 6 6 0 1.307881 -1.362525 0.263041 7 6 0 -0.315588 -0.705780 -1.005136 8 6 0 -0.306221 0.700311 -1.016031 9 6 0 -1.483688 1.152227 -0.226854 10 6 0 -1.484198 -1.132845 -0.190297 11 8 0 -2.189694 0.016513 0.222043 12 8 0 -1.921193 -2.208146 0.190601 13 8 0 -1.932094 2.239479 0.103638 14 1 0 3.363514 -1.127058 -0.193644 15 1 0 2.291861 -1.123706 -1.633179 16 1 0 3.355668 1.135743 -0.176246 17 1 0 2.276819 1.152511 -1.616350 18 1 0 1.138151 2.437794 0.181406 19 1 0 0.415729 1.239133 2.265580 20 1 0 0.426099 -1.274847 2.252927 21 1 0 1.150489 -2.447922 0.160550 22 1 0 0.084266 -1.355149 -1.785605 23 1 0 0.101089 1.330761 -1.808487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520492 0.000000 3 C 2.516670 1.487110 0.000000 4 C 2.893030 2.499451 1.397048 0.000000 5 C 2.496762 2.891836 2.397152 1.398035 0.000000 6 C 1.487560 2.518934 2.714361 2.397472 1.397536 7 C 2.724982 3.093828 2.912937 3.044605 2.710365 8 C 3.083083 2.715892 2.161925 2.713246 3.060909 9 C 4.319562 3.890211 2.835394 2.915909 3.436647 10 C 3.896956 4.313873 3.760371 3.388132 2.898071 11 O 4.698492 4.689587 3.736350 3.357731 3.380686 12 O 4.599496 5.276276 4.801386 4.208401 3.411435 13 O 5.291026 4.599479 3.355748 3.467730 4.288049 14 H 1.123102 2.167685 3.259777 3.483015 2.989416 15 H 1.120491 2.168072 3.280335 3.829913 3.391433 16 H 2.168988 1.122783 2.116542 2.991317 3.475652 17 H 2.175809 1.121152 2.139769 3.385589 3.828899 18 H 3.508900 2.210964 1.102053 2.166138 3.395119 19 H 3.988463 3.476820 2.179283 1.101710 2.175014 20 H 3.475601 3.988152 3.401089 2.173950 1.101678 21 H 2.214630 3.512567 3.804405 3.392817 2.164551 22 H 2.658047 3.346968 3.613510 3.888197 3.370886 23 H 3.323322 2.648451 2.405137 3.388947 3.903687 6 7 8 9 10 6 C 0.000000 7 C 2.162229 0.000000 8 C 2.914900 1.406164 0.000000 9 C 3.789040 2.328598 1.487769 0.000000 10 C 2.837952 1.487278 2.330220 2.285364 0.000000 11 O 3.759848 2.353710 2.355393 1.410602 1.410238 12 O 3.338748 2.502970 3.538816 3.414350 1.221605 13 O 4.847399 3.537940 2.503230 1.221642 3.414612 14 H 2.118875 3.791013 4.181214 5.356455 4.847716 15 H 2.149628 2.714386 3.233874 4.627352 4.042353 16 H 3.260023 4.190034 3.782099 4.839649 5.345184 17 H 3.285781 3.247676 2.690160 4.009004 4.626200 18 H 3.804983 3.661051 2.557130 2.948457 4.445710 19 H 3.402165 3.874932 3.403015 3.134894 3.907344 20 H 2.178273 3.389529 3.888911 3.960717 3.104632 21 H 1.101528 2.557981 3.663021 4.477727 2.965484 22 H 2.386260 1.091190 2.229269 3.342921 2.248223 23 H 3.605741 2.228563 1.091492 2.246098 3.346794 11 12 13 14 15 11 O 0.000000 12 O 2.241024 0.000000 13 O 2.240972 4.448488 0.000000 14 H 5.684951 5.407820 6.282150 0.000000 15 H 4.982598 4.717203 5.671802 1.794634 0.000000 16 H 5.671186 6.257909 5.408974 2.262881 2.891270 17 H 4.961846 5.672952 4.674912 2.898522 2.276329 18 H 4.115678 5.562771 3.077626 4.219131 4.160294 19 H 3.529741 4.653007 3.344691 4.509554 4.929827 20 H 3.554500 3.260983 4.746683 3.825697 4.313436 21 H 4.151391 3.081173 5.610462 2.601464 2.504744 22 H 3.329114 2.941915 4.533905 3.652373 2.224922 23 H 3.331364 4.539806 2.935272 4.392267 3.294636 16 17 18 19 20 16 H 0.000000 17 H 1.799471 0.000000 18 H 2.596273 2.486049 0.000000 19 H 3.823146 4.305872 2.510470 0.000000 20 H 4.504909 4.928340 4.310675 2.514034 0.000000 21 H 4.221244 4.170025 4.885776 4.308759 2.505771 22 H 4.415501 3.335310 4.400707 4.822061 4.053768 23 H 3.646167 2.191459 2.502138 4.087226 4.836311 21 22 23 21 H 0.000000 22 H 2.473561 0.000000 23 H 4.388257 2.686060 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404733 0.718112 -0.541038 2 6 0 -2.381703 -0.801706 -0.502054 3 6 0 -1.281655 -1.359264 0.328921 4 6 0 -0.834372 -0.665678 1.456138 5 6 0 -0.865860 0.731656 1.425051 6 6 0 -1.325269 1.353898 0.261064 7 6 0 0.275336 0.691608 -1.033027 8 6 0 0.283782 -0.714422 -1.015512 9 6 0 1.485717 -1.135598 -0.246473 10 6 0 1.457741 1.149576 -0.255736 11 8 0 2.187725 0.017654 0.162173 12 8 0 1.889969 2.237724 0.092737 13 8 0 1.955930 -2.210275 0.094672 14 1 0 -3.388157 1.083794 -0.140396 15 1 0 -2.351707 1.064404 -1.605355 16 1 0 -3.350808 -1.177914 -0.077856 17 1 0 -2.307005 -1.210639 -1.543291 18 1 0 -1.108731 -2.444906 0.251469 19 1 0 -0.351542 -1.195253 2.292913 20 1 0 -0.394527 1.317629 2.230145 21 1 0 -1.184368 2.438848 0.133026 22 1 0 -0.151605 1.319971 -1.816338 23 1 0 -0.134451 -1.365851 -1.784977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2541459 0.8598656 0.6518011 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 468.5913383191 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 -0.009232 0.000947 0.014839 Ang= -2.01 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) = -0.509903862701E-01 A.U. after 15 cycles NFock= 14 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 0.000479948 -0.000256964 -0.001524470 2 6 -0.000632372 0.000822930 -0.000365825 3 6 -0.005291414 -0.000944443 0.004439670 4 6 0.003762307 -0.000618107 -0.001293755 5 6 0.000152587 0.000884925 -0.002726641 6 6 -0.003680073 0.002095180 0.004867502 7 6 0.002492386 -0.003489364 0.000129999 8 6 0.000150243 0.002922334 -0.000170303 9 6 -0.000798264 -0.000086340 0.001913212 10 6 -0.000868793 0.000359883 0.001718690 11 8 -0.000498232 0.000183777 0.002554644 12 8 -0.000618227 0.003000918 -0.001905745 13 8 -0.000193679 -0.003244224 -0.001440265 14 1 0.001660209 -0.000546343 0.001141195 15 1 -0.000304087 -0.001285982 -0.001494843 16 1 0.001943816 0.000405304 0.000631871 17 1 0.001049808 0.000181066 -0.001533406 18 1 0.000216971 0.000295954 -0.000019817 19 1 -0.000458507 -0.000444816 -0.001510496 20 1 0.000154675 0.000328108 -0.001027236 21 1 0.000549521 -0.000525127 -0.000358928 22 1 0.000154922 -0.001005618 -0.001273359 23 1 0.000576256 0.000966947 -0.000751694 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291414 RMS 0.001750723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003625371 RMS 0.000874652 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 7 8 11 12 13 14 15 19 20 21 22 24 25 28 29 34 35 37 38 39 40 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 --- -0.05870 -0.00025 0.00148 0.00658 0.00843 Eigenvalues --- 0.01093 0.01616 0.01711 0.01793 0.02027 Eigenvalues --- 0.02126 0.02569 0.02902 0.03279 0.03363 Eigenvalues --- 0.03436 0.03815 0.04178 0.04409 0.04459 Eigenvalues --- 0.04760 0.05481 0.06101 0.06606 0.06956 Eigenvalues --- 0.07178 0.07296 0.07906 0.08412 0.09027 Eigenvalues --- 0.09145 0.10836 0.11308 0.14117 0.15782 Eigenvalues --- 0.15897 0.17795 0.21156 0.21782 0.24219 Eigenvalues --- 0.24996 0.29785 0.30359 0.30509 0.31050 Eigenvalues --- 0.31990 0.32576 0.32763 0.32873 0.33363 Eigenvalues --- 0.33483 0.34221 0.34785 0.35596 0.38493 Eigenvalues --- 0.39947 0.44402 0.44739 0.50009 0.59235 Eigenvalues --- 0.65572 0.99598 1.078881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D73 D75 R17 1 0.54480 0.54048 -0.13809 0.13324 -0.12595 R13 D34 R8 R11 D22 1 -0.12238 0.12157 -0.11897 0.11477 -0.11401 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.06546 -0.00052 -0.00080 -0.05870 2 R2 -0.04164 -0.02215 0.00006 -0.00025 3 R3 0.04488 0.00642 -0.00015 0.00148 4 R4 0.04434 0.00609 0.00089 0.00658 5 R5 -0.04192 -0.02525 -0.00178 0.00843 6 R6 0.04436 0.00472 0.00060 0.01093 7 R7 0.04557 0.00590 0.00129 0.01616 8 R8 0.02623 -0.11897 -0.00020 0.01711 9 R9 -0.28954 0.54048 -0.00027 0.01793 10 R10 0.02895 -0.00184 0.00073 0.02027 11 R11 -0.02106 0.11477 -0.00023 0.02126 12 R12 0.02604 0.00337 -0.00032 0.02569 13 R13 0.02620 -0.12238 -0.00003 0.02902 14 R14 0.02599 0.00299 0.00031 0.03279 15 R15 -0.28976 0.54480 -0.00003 0.03363 16 R16 0.02809 -0.00143 -0.00026 0.03436 17 R17 0.04253 -0.12595 -0.00051 0.03815 18 R18 0.01678 0.00628 0.00033 0.04178 19 R19 0.02187 -0.00540 -0.00029 0.04409 20 R20 0.01794 0.00683 0.00021 0.04459 21 R21 0.02232 -0.00450 0.00083 0.04760 22 R22 0.02009 -0.00130 0.00000 0.05481 23 R23 0.03577 -0.00304 -0.00034 0.06101 24 R24 0.01919 -0.00154 0.00027 0.06606 25 R25 0.03571 -0.00314 0.00024 0.06956 26 R26 -0.19165 0.05409 -0.00035 0.07178 27 R27 -0.24569 0.03924 -0.00025 0.07296 28 A1 0.01175 0.01732 -0.00069 0.07906 29 A2 -0.00056 -0.01257 -0.00026 0.08412 30 A3 -0.02727 0.00170 0.00047 0.09027 31 A4 0.01354 -0.02107 0.00034 0.09145 32 A5 -0.00763 0.01080 -0.00012 0.10836 33 A6 0.01108 0.00224 -0.00012 0.11308 34 A7 0.00914 0.01955 0.00039 0.14117 35 A8 0.00146 -0.01429 -0.00021 0.15782 36 A9 -0.01878 0.00344 -0.00047 0.15897 37 A10 0.01160 -0.02511 0.00012 0.17795 38 A11 -0.01899 0.00914 0.00046 0.21156 39 A12 0.01702 0.00581 0.00217 0.21782 40 A13 -0.00372 0.02570 0.00232 0.24219 41 A14 0.01777 -0.06081 -0.00009 0.24996 42 A15 -0.00309 0.00082 -0.00241 0.29785 43 A16 -0.01922 -0.02891 -0.00038 0.30359 44 A17 0.00566 0.02114 -0.00096 0.30509 45 A18 0.00504 -0.03625 -0.00024 0.31050 46 A19 -0.01055 0.01551 0.00088 0.31990 47 A20 0.00920 0.01665 0.00001 0.32576 48 A21 0.01616 -0.03089 0.00052 0.32763 49 A22 -0.01052 0.01634 -0.00013 0.32873 50 A23 0.01612 -0.03154 -0.00068 0.33363 51 A24 0.00862 0.01510 0.00021 0.33483 52 A25 -0.00776 0.02417 0.00166 0.34221 53 A26 0.02425 -0.06027 -0.00011 0.34785 54 A27 0.00112 0.00207 -0.00133 0.35596 55 A28 -0.02231 -0.02889 0.00536 0.38493 56 A29 0.00382 0.02023 0.00616 0.39947 57 A30 0.00599 -0.03182 0.00180 0.44402 58 A31 0.01180 -0.01322 -0.00022 0.44739 59 A32 0.06226 -0.02531 0.00038 0.50009 60 A33 -0.00271 -0.08710 0.00361 0.59235 61 A34 -0.00981 0.01873 -0.00133 0.65572 62 A35 -0.02759 0.02758 0.00010 0.99598 63 A36 0.00527 0.01805 -0.00435 1.07888 64 A37 0.01036 -0.01948 0.000001000.00000 65 A38 0.05907 -0.02102 0.000001000.00000 66 A39 0.01527 -0.08175 0.000001000.00000 67 A40 -0.01125 0.01780 0.000001000.00000 68 A41 -0.02990 0.03293 0.000001000.00000 69 A42 0.00016 0.01403 0.000001000.00000 70 A43 0.01638 -0.01223 0.000001000.00000 71 A44 0.06862 0.01019 0.000001000.00000 72 A45 -0.08501 0.00197 0.000001000.00000 73 A46 0.01473 -0.01273 0.000001000.00000 74 A47 0.06926 0.01074 0.000001000.00000 75 A48 -0.08413 0.00209 0.000001000.00000 76 A49 -0.02252 -0.01378 0.000001000.00000 77 A50 -0.02819 0.05631 0.000001000.00000 78 A51 -0.00932 0.06450 0.000001000.00000 79 A52 0.00438 0.06349 0.000001000.00000 80 A53 0.01182 0.06043 0.000001000.00000 81 D1 -0.00295 0.00289 0.000001000.00000 82 D2 0.01892 -0.02637 0.000001000.00000 83 D3 0.02953 -0.02570 0.000001000.00000 84 D4 -0.02761 0.02731 0.000001000.00000 85 D5 -0.00575 -0.00195 0.000001000.00000 86 D6 0.00487 -0.00128 0.000001000.00000 87 D7 -0.02532 0.03073 0.000001000.00000 88 D8 -0.00346 0.00147 0.000001000.00000 89 D9 0.00716 0.00214 0.000001000.00000 90 D10 -0.01368 0.10483 0.000001000.00000 91 D11 -0.02672 0.03963 0.000001000.00000 92 D12 -0.00680 -0.02822 0.000001000.00000 93 D13 0.00270 0.08509 0.000001000.00000 94 D14 -0.01035 0.01989 0.000001000.00000 95 D15 0.00957 -0.04796 0.000001000.00000 96 D16 0.01943 0.08167 0.000001000.00000 97 D17 0.00638 0.01647 0.000001000.00000 98 D18 0.02630 -0.05138 0.000001000.00000 99 D19 -0.04259 0.03025 0.000001000.00000 100 D20 -0.05226 0.06110 0.000001000.00000 101 D21 -0.03399 0.04296 0.000001000.00000 102 D22 0.01275 -0.11401 0.000001000.00000 103 D23 0.02522 -0.04822 0.000001000.00000 104 D24 0.01077 0.02443 0.000001000.00000 105 D25 -0.00303 -0.09074 0.000001000.00000 106 D26 0.00944 -0.02495 0.000001000.00000 107 D27 -0.00501 0.04770 0.000001000.00000 108 D28 -0.01956 -0.08874 0.000001000.00000 109 D29 -0.00709 -0.02295 0.000001000.00000 110 D30 -0.02154 0.04970 0.000001000.00000 111 D31 0.01395 -0.02712 0.000001000.00000 112 D32 0.02861 -0.06070 0.000001000.00000 113 D33 0.01541 -0.03896 0.000001000.00000 114 D34 0.00197 0.12157 0.000001000.00000 115 D35 -0.12394 0.11328 0.000001000.00000 116 D36 0.01039 0.03809 0.000001000.00000 117 D37 -0.11553 0.02981 0.000001000.00000 118 D38 0.00599 -0.01697 0.000001000.00000 119 D39 -0.11992 -0.02526 0.000001000.00000 120 D40 -0.00541 0.01341 0.000001000.00000 121 D41 0.01001 0.01797 0.000001000.00000 122 D42 0.01846 0.01396 0.000001000.00000 123 D43 -0.00183 0.00343 0.000001000.00000 124 D44 0.01359 0.00799 0.000001000.00000 125 D45 0.02204 0.00398 0.000001000.00000 126 D46 -0.00430 -0.00335 0.000001000.00000 127 D47 0.01112 0.00120 0.000001000.00000 128 D48 0.01957 -0.00281 0.000001000.00000 129 D49 -0.01379 -0.00752 0.000001000.00000 130 D50 -0.11072 -0.00842 0.000001000.00000 131 D51 0.11094 0.00451 0.000001000.00000 132 D52 0.01401 0.00361 0.000001000.00000 133 D53 0.01635 -0.10868 0.000001000.00000 134 D54 0.00301 -0.02587 0.000001000.00000 135 D55 0.00860 0.02408 0.000001000.00000 136 D56 0.11446 -0.11239 0.000001000.00000 137 D57 0.10112 -0.02958 0.000001000.00000 138 D58 0.10671 0.02037 0.000001000.00000 139 D59 0.03941 -0.00272 0.000001000.00000 140 D60 0.02030 -0.00839 0.000001000.00000 141 D61 0.01126 -0.00827 0.000001000.00000 142 D62 0.03230 0.00566 0.000001000.00000 143 D63 0.01320 -0.00001 0.000001000.00000 144 D64 0.00415 0.00011 0.000001000.00000 145 D65 0.03236 0.01268 0.000001000.00000 146 D66 0.01325 0.00700 0.000001000.00000 147 D67 0.00421 0.00712 0.000001000.00000 148 D68 -0.01971 -0.00377 0.000001000.00000 149 D69 -0.08599 0.02057 0.000001000.00000 150 D70 -0.00540 -0.11188 0.000001000.00000 151 D71 0.05156 -0.02998 0.000001000.00000 152 D72 -0.01472 -0.00564 0.000001000.00000 153 D73 0.06587 -0.13809 0.000001000.00000 154 D74 -0.01288 0.10890 0.000001000.00000 155 D75 -0.07916 0.13324 0.000001000.00000 156 D76 0.00142 0.00079 0.000001000.00000 157 D77 0.17125 0.00742 0.000001000.00000 158 D78 0.18070 0.00152 0.000001000.00000 159 D79 0.13589 0.02622 0.000001000.00000 160 D80 0.14533 0.02032 0.000001000.00000 161 D81 0.20688 -0.10689 0.000001000.00000 162 D82 0.21632 -0.11279 0.000001000.00000 163 D83 -0.04018 0.01574 0.000001000.00000 164 D84 -0.03377 -0.06072 0.000001000.00000 165 D85 -0.11146 0.09566 0.000001000.00000 166 D86 -0.14254 0.00733 0.000001000.00000 167 D87 -0.14351 0.00021 0.000001000.00000 168 D88 -0.11080 -0.01681 0.000001000.00000 169 D89 -0.11177 -0.02393 0.000001000.00000 170 D90 -0.19625 0.11335 0.000001000.00000 171 D91 -0.19721 0.10622 0.000001000.00000 172 D92 0.01245 -0.02022 0.000001000.00000 173 D93 -0.00456 0.05854 0.000001000.00000 174 D94 0.09021 -0.09176 0.000001000.00000 175 D95 0.19591 0.03282 0.000001000.00000 176 D96 0.19549 0.03838 0.000001000.00000 177 D97 -0.20513 -0.03574 0.000001000.00000 178 D98 -0.21057 -0.03089 0.000001000.00000 179 D99 0.02839 0.05408 0.000001000.00000 180 D100 0.02088 -0.04498 0.000001000.00000 RFO step: Lambda0=1.079701687D-05 Lambda=-9.77508974D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.962 Iteration 1 RMS(Cart)= 0.04560850 RMS(Int)= 0.00256245 Iteration 2 RMS(Cart)= 0.00212231 RMS(Int)= 0.00099892 Iteration 3 RMS(Cart)= 0.00000552 RMS(Int)= 0.00099890 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87331 0.00216 0.00000 0.00445 0.00538 2.87869 R2 2.81108 0.00156 0.00000 -0.00170 -0.00286 2.80822 R3 2.12236 0.00203 0.00000 0.00919 0.00919 2.13154 R4 2.11742 0.00179 0.00000 0.00612 0.00682 2.12424 R5 2.81023 0.00229 0.00000 0.01134 0.01131 2.82154 R6 2.12175 0.00206 0.00000 0.00815 0.00815 2.12990 R7 2.11867 0.00126 0.00000 0.00668 0.00660 2.12527 R8 2.64004 -0.00363 0.00000 -0.01273 -0.01236 2.62768 R9 4.08545 -0.00086 0.00000 0.00055 0.00092 4.08637 R10 2.08258 0.00026 0.00000 0.00371 0.00371 2.08629 R11 2.64190 -0.00160 0.00000 -0.00224 -0.00182 2.64008 R12 2.08193 -0.00118 0.00000 -0.00211 -0.00211 2.07982 R13 2.64096 -0.00333 0.00000 -0.01268 -0.01265 2.62831 R14 2.08187 -0.00100 0.00000 -0.00231 -0.00231 2.07956 R15 4.08602 -0.00088 0.00000 0.00012 0.00056 4.08658 R16 2.08159 0.00047 0.00000 0.00144 0.00144 2.08303 R17 2.65727 0.00176 0.00000 0.01008 0.00842 2.66569 R18 2.81055 0.00163 0.00000 0.00002 0.00001 2.81056 R19 2.06205 0.00171 0.00000 0.00508 0.00419 2.06624 R20 2.81148 0.00144 0.00000 -0.00017 -0.00033 2.81115 R21 2.06262 0.00164 0.00000 0.00680 0.00595 2.06857 R22 2.66565 -0.00119 0.00000 -0.00504 -0.00485 2.66080 R23 2.30857 -0.00321 0.00000 -0.00452 -0.00452 2.30405 R24 2.66496 -0.00100 0.00000 -0.00495 -0.00466 2.66030 R25 2.30850 -0.00301 0.00000 -0.00387 -0.00387 2.30463 R26 4.20449 0.00034 0.00000 0.23018 0.23114 4.43563 R27 4.14126 0.00073 0.00000 -0.13123 -0.13199 4.00927 A1 1.98493 -0.00085 0.00000 -0.00297 -0.00524 1.97969 A2 1.90665 -0.00008 0.00000 -0.01283 -0.01373 1.89292 A3 1.90981 0.00104 0.00000 0.02273 0.02646 1.93626 A4 1.87958 0.00021 0.00000 -0.01216 -0.01049 1.86909 A5 1.92383 -0.00032 0.00000 0.00219 -0.00003 1.92379 A6 1.85423 0.00005 0.00000 0.00253 0.00216 1.85639 A7 1.98263 -0.00069 0.00000 -0.00139 -0.00390 1.97873 A8 1.90872 -0.00019 0.00000 -0.01074 -0.01086 1.89786 A9 1.91961 0.00051 0.00000 0.00719 0.00992 1.92952 A10 1.87731 0.00043 0.00000 0.00654 0.00814 1.88545 A11 1.91019 0.00014 0.00000 -0.00294 -0.00364 1.90656 A12 1.86103 -0.00018 0.00000 0.00141 0.00049 1.86152 A13 2.09619 -0.00031 0.00000 0.00610 0.00583 2.10202 A14 1.64718 0.00013 0.00000 -0.01578 -0.01719 1.62998 A15 2.03325 -0.00010 0.00000 -0.00200 -0.00164 2.03161 A16 1.69295 -0.00008 0.00000 0.00511 0.00585 1.69879 A17 2.08925 0.00038 0.00000 0.00080 0.00076 2.09002 A18 1.70773 0.00003 0.00000 -0.00254 -0.00230 1.70543 A19 2.06129 0.00094 0.00000 0.00415 0.00365 2.06495 A20 2.11122 -0.00080 0.00000 -0.00632 -0.00642 2.10480 A21 2.10273 -0.00023 0.00000 -0.00234 -0.00234 2.10039 A22 2.06116 0.00104 0.00000 0.00078 0.00006 2.06122 A23 2.10103 -0.00024 0.00000 -0.00077 -0.00048 2.10055 A24 2.10887 -0.00079 0.00000 -0.00338 -0.00312 2.10575 A25 2.09133 -0.00004 0.00000 -0.01375 -0.01385 2.07748 A26 1.65444 0.00031 0.00000 0.03067 0.02910 1.68355 A27 2.03881 -0.00046 0.00000 0.00148 0.00155 2.04036 A28 1.68984 -0.00023 0.00000 -0.00349 -0.00286 1.68697 A29 2.08668 0.00048 0.00000 0.00690 0.00698 2.09366 A30 1.70867 -0.00005 0.00000 -0.01325 -0.01250 1.69617 A31 1.87891 -0.00032 0.00000 0.00880 0.00907 1.88798 A32 1.75321 0.00057 0.00000 -0.01974 -0.01972 1.73350 A33 1.53440 0.00025 0.00000 0.01570 0.01571 1.55011 A34 1.87194 -0.00133 0.00000 -0.00569 -0.00570 1.86624 A35 2.19825 0.00066 0.00000 -0.01007 -0.01184 2.18641 A36 2.10471 0.00049 0.00000 0.01286 0.01462 2.11933 A37 1.87721 -0.00006 0.00000 -0.01188 -0.01243 1.86478 A38 1.75086 0.00018 0.00000 0.01806 0.01833 1.76919 A39 1.55372 0.00004 0.00000 0.00061 0.00095 1.55467 A40 1.86958 -0.00104 0.00000 -0.00294 -0.00258 1.86700 A41 2.19652 0.00030 0.00000 -0.00400 -0.00512 2.19140 A42 2.10018 0.00072 0.00000 0.00447 0.00514 2.10532 A43 1.89690 0.00179 0.00000 0.00664 0.00560 1.90250 A44 2.35228 0.00018 0.00000 0.00565 0.00593 2.35821 A45 2.03393 -0.00196 0.00000 -0.01192 -0.01164 2.02229 A46 1.89573 0.00184 0.00000 0.00836 0.00770 1.90343 A47 2.35274 0.00022 0.00000 0.00451 0.00482 2.35756 A48 2.03451 -0.00205 0.00000 -0.01267 -0.01236 2.02215 A49 1.88889 -0.00123 0.00000 -0.00303 -0.00372 1.88517 A50 1.74403 -0.00013 0.00000 -0.07494 -0.07647 1.66756 A51 1.76635 -0.00048 0.00000 0.05353 0.05308 1.81943 A52 1.82625 0.00009 0.00000 0.01635 0.01209 1.83834 A53 1.83367 0.00025 0.00000 -0.01589 -0.01778 1.81588 D1 -0.00212 -0.00001 0.00000 0.12539 0.12520 0.12308 D2 2.09517 -0.00006 0.00000 0.12520 0.12536 2.22053 D3 -2.14982 -0.00009 0.00000 0.12478 0.12525 -2.02457 D4 -2.10235 0.00034 0.00000 0.15204 0.15137 -1.95097 D5 -0.00506 0.00030 0.00000 0.15185 0.15154 0.14648 D6 2.03313 0.00026 0.00000 0.15143 0.15143 2.18456 D7 2.15759 -0.00025 0.00000 0.14350 0.14185 2.29944 D8 -2.02831 -0.00029 0.00000 0.14331 0.14201 -1.88630 D9 0.00988 -0.00033 0.00000 0.14289 0.14190 0.15179 D10 -0.56330 0.00049 0.00000 -0.09843 -0.09768 -0.66098 D11 1.19401 0.00040 0.00000 -0.08679 -0.08665 1.10736 D12 2.96302 0.00042 0.00000 -0.08524 -0.08496 2.87806 D13 1.55211 -0.00001 0.00000 -0.12517 -0.12539 1.42673 D14 -2.97376 -0.00010 0.00000 -0.11353 -0.11436 -3.08812 D15 -1.20476 -0.00008 0.00000 -0.11198 -0.11266 -1.31742 D16 -2.71538 0.00000 0.00000 -0.12781 -0.12868 -2.84405 D17 -0.95807 -0.00010 0.00000 -0.11617 -0.11765 -1.07571 D18 0.81094 -0.00008 0.00000 -0.11462 -0.11595 0.69499 D19 -1.61920 0.00036 0.00000 0.08469 0.08203 -1.53717 D20 0.57605 -0.00022 0.00000 0.09854 0.09442 0.67047 D21 2.60764 -0.00011 0.00000 0.08670 0.08323 2.69087 D22 0.56052 -0.00030 0.00000 -0.08681 -0.08755 0.47297 D23 -1.19698 -0.00022 0.00000 -0.08439 -0.08501 -1.28199 D24 -2.96009 -0.00030 0.00000 -0.07292 -0.07322 -3.03331 D25 -1.55445 0.00008 0.00000 -0.07697 -0.07706 -1.63151 D26 2.97123 0.00016 0.00000 -0.07455 -0.07452 2.89671 D27 1.20813 0.00008 0.00000 -0.06308 -0.06274 1.14539 D28 2.71338 -0.00001 0.00000 -0.08066 -0.08016 2.63323 D29 0.95588 0.00007 0.00000 -0.07824 -0.07762 0.87826 D30 -0.80723 -0.00001 0.00000 -0.06677 -0.06583 -0.87306 D31 1.58877 0.00005 0.00000 0.06661 0.06672 1.65549 D32 -0.60089 0.00047 0.00000 0.06546 0.06735 -0.53353 D33 -2.62661 -0.00001 0.00000 0.05849 0.05937 -2.56725 D34 -0.57577 -0.00039 0.00000 0.00108 0.00218 -0.57360 D35 2.70030 0.00035 0.00000 0.03918 0.03997 2.74027 D36 1.15575 -0.00036 0.00000 -0.01305 -0.01325 1.14250 D37 -1.85136 0.00038 0.00000 0.02505 0.02455 -1.82682 D38 2.95696 -0.00028 0.00000 -0.01271 -0.01216 2.94480 D39 -0.05015 0.00046 0.00000 0.02540 0.02563 -0.02452 D40 1.12568 0.00059 0.00000 -0.01206 -0.01277 1.11291 D41 3.07699 -0.00049 0.00000 -0.01165 -0.01218 3.06481 D42 -1.09990 0.00027 0.00000 -0.00537 -0.00498 -1.10488 D43 -0.98751 0.00090 0.00000 -0.01613 -0.01639 -1.00390 D44 0.96380 -0.00018 0.00000 -0.01572 -0.01580 0.94800 D45 3.07009 0.00058 0.00000 -0.00945 -0.00860 3.06149 D46 -3.10621 0.00052 0.00000 -0.01759 -0.01803 -3.12424 D47 -1.15490 -0.00056 0.00000 -0.01718 -0.01745 -1.17234 D48 0.95140 0.00020 0.00000 -0.01090 -0.01025 0.94115 D49 -0.01546 0.00040 0.00000 0.03317 0.03340 0.01795 D50 -2.99175 0.00043 0.00000 0.05627 0.05613 -2.93562 D51 2.99233 -0.00038 0.00000 -0.00507 -0.00462 2.98772 D52 0.01604 -0.00035 0.00000 0.01803 0.01810 0.03415 D53 0.59669 -0.00007 0.00000 0.01617 0.01503 0.61173 D54 -1.14043 -0.00028 0.00000 -0.01471 -0.01421 -1.15464 D55 -2.94017 -0.00020 0.00000 0.00126 0.00053 -2.93964 D56 -2.71098 -0.00004 0.00000 -0.00677 -0.00750 -2.71847 D57 1.83509 -0.00026 0.00000 -0.03766 -0.03674 1.79835 D58 0.03535 -0.00017 0.00000 -0.02168 -0.02200 0.01335 D59 -1.08708 -0.00099 0.00000 -0.01166 -0.01160 -1.09868 D60 -3.04251 0.00033 0.00000 -0.00004 0.00001 -3.04250 D61 1.13339 -0.00025 0.00000 -0.01485 -0.01637 1.11702 D62 1.02202 -0.00101 0.00000 -0.02048 -0.02062 1.00139 D63 -0.93342 0.00032 0.00000 -0.00886 -0.00901 -0.94243 D64 -3.04070 -0.00027 0.00000 -0.02366 -0.02539 -3.06610 D65 3.13753 -0.00058 0.00000 -0.01713 -0.01681 3.12072 D66 1.18209 0.00075 0.00000 -0.00551 -0.00519 1.17690 D67 -0.92519 0.00016 0.00000 -0.02031 -0.02158 -0.94677 D68 -0.02118 0.00003 0.00000 0.02435 0.02465 0.00346 D69 -1.89038 0.00029 0.00000 0.01017 0.01027 -1.88011 D70 1.75763 0.00017 0.00000 0.01368 0.01361 1.77124 D71 1.85241 -0.00003 0.00000 0.00328 0.00369 1.85609 D72 -0.01679 0.00023 0.00000 -0.01089 -0.01069 -0.02748 D73 -2.65197 0.00011 0.00000 -0.00738 -0.00735 -2.65932 D74 -1.77666 -0.00035 0.00000 0.00126 0.00233 -1.77433 D75 2.63733 -0.00009 0.00000 -0.01291 -0.01204 2.62528 D76 0.00215 -0.00021 0.00000 -0.00941 -0.00870 -0.00656 D77 2.00701 -0.00095 0.00000 -0.02682 -0.02661 1.98040 D78 -1.11128 -0.00121 0.00000 -0.03823 -0.03808 -1.14936 D79 0.04620 -0.00040 0.00000 -0.02648 -0.02676 0.01944 D80 -3.07209 -0.00065 0.00000 -0.03789 -0.03823 -3.11032 D81 -2.63926 -0.00020 0.00000 -0.01730 -0.01691 -2.65616 D82 0.52564 -0.00045 0.00000 -0.02871 -0.02838 0.49726 D83 -0.69219 -0.00002 0.00000 0.07018 0.07070 -0.62149 D84 1.23454 -0.00008 0.00000 0.09084 0.09106 1.32560 D85 -2.45349 -0.00088 0.00000 0.08283 0.08303 -2.37046 D86 -1.97518 0.00038 0.00000 0.05157 0.05198 -1.92319 D87 1.15282 0.00072 0.00000 0.08785 0.08834 1.24117 D88 -0.01796 0.00006 0.00000 0.04497 0.04497 0.02702 D89 3.11004 0.00040 0.00000 0.08125 0.08133 -3.09181 D90 2.65071 0.00006 0.00000 0.03892 0.03842 2.68913 D91 -0.50448 0.00040 0.00000 0.07520 0.07478 -0.42970 D92 0.66316 0.00040 0.00000 0.03977 0.03992 0.70308 D93 -1.27575 0.00037 0.00000 0.05532 0.05612 -1.21964 D94 2.43280 0.00071 0.00000 0.06158 0.06241 2.49521 D95 0.04709 -0.00034 0.00000 -0.06179 -0.06185 -0.01476 D96 -3.08372 -0.00062 0.00000 -0.09070 -0.09049 3.10897 D97 -0.05747 0.00045 0.00000 0.05482 0.05502 -0.00245 D98 3.06564 0.00068 0.00000 0.06407 0.06423 3.12986 D99 0.38060 -0.00056 0.00000 -0.13931 -0.13744 0.24316 D100 -0.32595 0.00000 0.00000 -0.08059 -0.08181 -0.40776 Item Value Threshold Converged? Maximum Force 0.003625 0.000450 NO RMS Force 0.000875 0.000300 NO Maximum Displacement 0.262163 0.001800 NO RMS Displacement 0.045940 0.001200 NO Predicted change in Energy=-6.170053D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402656 -0.771431 -0.545837 2 6 0 2.355197 0.749998 -0.605491 3 6 0 1.313180 1.345401 0.282778 4 6 0 0.898691 0.676308 1.429086 5 6 0 0.880379 -0.720523 1.410906 6 6 0 1.299253 -1.366133 0.252386 7 6 0 -0.314066 -0.680488 -1.013951 8 6 0 -0.315247 0.730064 -1.000039 9 6 0 -1.495289 1.155426 -0.200349 10 6 0 -1.471108 -1.122639 -0.190682 11 8 0 -2.159918 0.011067 0.280561 12 8 0 -1.922681 -2.201379 0.155333 13 8 0 -1.997218 2.226202 0.096430 14 1 0 3.370316 -1.079540 -0.054913 15 1 0 2.416902 -1.213742 -1.579162 16 1 0 3.357540 1.156249 -0.288299 17 1 0 2.185464 1.098649 -1.661168 18 1 0 1.162718 2.436011 0.200439 19 1 0 0.442520 1.227504 2.265388 20 1 0 0.381705 -1.280647 2.216259 21 1 0 1.121135 -2.446973 0.129484 22 1 0 0.083739 -1.303639 -1.819537 23 1 0 0.085757 1.374771 -1.788571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523337 0.000000 3 C 2.520821 1.493093 0.000000 4 C 2.873705 2.503267 1.390507 0.000000 5 C 2.479670 2.898858 2.393331 1.397070 0.000000 6 C 1.486045 2.515747 2.711740 2.390949 1.390840 7 C 2.758256 3.055830 2.904077 3.046326 2.703374 8 C 3.138117 2.699507 2.162414 2.716097 3.057185 9 C 4.361894 3.892912 2.856047 2.935261 3.429158 10 C 3.905832 4.280122 3.750686 3.387596 2.873372 11 O 4.702373 4.660190 3.720599 3.334178 3.325102 12 O 4.609222 5.252591 4.802779 4.226543 3.409771 13 O 5.362574 4.649236 3.430638 3.544634 4.323378 14 H 1.127965 2.163518 3.197840 3.375528 2.911582 15 H 1.124100 2.192742 3.351751 3.863523 3.397745 16 H 2.166583 1.127095 2.131036 3.037383 3.542019 17 H 2.188227 1.124643 2.144923 3.373993 3.801352 18 H 3.518815 2.216793 1.104015 2.162369 3.392441 19 H 3.967475 3.482570 2.168569 1.100595 2.171789 20 H 3.460162 3.997557 3.391479 2.171771 1.100458 21 H 2.214903 3.504814 3.800327 3.390182 2.163478 22 H 2.698691 3.294064 3.598426 3.890745 3.377932 23 H 3.393905 2.634461 2.407887 3.391465 3.906192 6 7 8 9 10 6 C 0.000000 7 C 2.162525 0.000000 8 C 2.927323 1.410621 0.000000 9 C 3.791134 2.329768 1.487595 0.000000 10 C 2.816114 1.487284 2.328859 2.278214 0.000000 11 O 3.723350 2.358215 2.357903 1.408035 1.407771 12 O 3.329852 2.503592 3.537243 3.402545 1.219559 13 O 4.878105 3.537625 2.503937 1.219250 3.402052 14 H 2.113261 3.828011 4.213229 5.356337 4.843519 15 H 2.151030 2.839367 3.402705 4.776958 4.129503 16 H 3.300197 4.169036 3.765312 4.853627 5.340290 17 H 3.243796 3.135581 2.612757 3.960450 4.524043 18 H 3.804950 3.656255 2.556518 2.977505 4.444548 19 H 3.393099 3.868710 3.388904 3.136903 3.900951 20 H 2.169331 3.358354 3.856589 3.911209 3.041586 21 H 1.102292 2.547099 3.665049 4.464499 2.928496 22 H 2.402966 1.093406 2.228613 3.340974 2.259088 23 H 3.626381 2.232484 1.094639 2.251726 3.348751 11 12 13 14 15 11 O 0.000000 12 O 2.228650 0.000000 13 O 2.228721 4.428599 0.000000 14 H 5.646720 5.414660 6.305653 0.000000 15 H 5.089794 4.776597 5.841685 1.802871 0.000000 16 H 5.663690 6.273054 5.474144 2.247973 2.857969 17 H 4.882160 5.573752 4.674972 2.954393 2.325391 18 H 4.114205 5.570198 3.168602 4.159062 4.249783 19 H 3.491695 4.669447 3.413810 4.390699 4.963711 20 H 3.446055 3.225733 4.738242 3.759051 4.307171 21 H 4.102450 3.053817 5.618166 2.638692 2.473730 22 H 3.342583 2.954956 4.523394 3.737072 2.347235 23 H 3.344256 4.538880 2.935464 4.451690 3.489769 16 17 18 19 20 16 H 0.000000 17 H 1.806059 0.000000 18 H 2.587257 2.510006 0.000000 19 H 3.876047 4.297942 2.498638 0.000000 20 H 4.589866 4.893776 4.299659 2.509369 0.000000 21 H 4.261369 4.112259 4.883677 4.303997 2.502339 22 H 4.371901 3.195829 4.385144 4.818924 4.046846 23 H 3.605986 2.121614 2.498448 4.072291 4.814302 21 22 23 21 H 0.000000 22 H 2.486380 0.000000 23 H 4.399622 2.678590 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.447553 0.685929 -0.504133 2 6 0 -2.352936 -0.834156 -0.534884 3 6 0 -1.269291 -1.377937 0.336519 4 6 0 -0.846362 -0.672565 1.457719 5 6 0 -0.873324 0.723475 1.411372 6 6 0 -1.343104 1.331481 0.252031 7 6 0 0.257390 0.670998 -1.043615 8 6 0 0.304155 -0.738227 -1.001789 9 6 0 1.517918 -1.109568 -0.226016 10 6 0 1.420982 1.166316 -0.260847 11 8 0 2.157977 0.064864 0.213980 12 8 0 1.846714 2.265673 0.051389 13 8 0 2.061572 -2.157630 0.078250 14 1 0 -3.411302 0.973467 0.006566 15 1 0 -2.503232 1.106121 -1.545257 16 1 0 -3.333021 -1.265154 -0.182725 17 1 0 -2.200028 -1.199028 -1.587647 18 1 0 -1.086169 -2.464732 0.271773 19 1 0 -0.350847 -1.191708 2.292144 20 1 0 -0.371786 1.315563 2.191693 21 1 0 -1.203032 2.414628 0.102963 22 1 0 -0.181306 1.264520 -1.850346 23 1 0 -0.096641 -1.411411 -1.766262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2616756 0.8552425 0.6501562 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 468.6212148082 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.001996 0.000030 -0.010321 Ang= 1.20 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) = -0.508602979561E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002691264 0.000201400 -0.002978525 2 6 -0.000378846 0.001352525 0.000080145 3 6 0.001039300 0.001884632 -0.003161725 4 6 -0.000431953 -0.000280509 0.002136242 5 6 -0.003310052 0.001214149 0.002408650 6 6 -0.001274884 -0.002761665 -0.000399976 7 6 0.002121005 0.002041192 -0.001118045 8 6 0.000092936 -0.001500027 -0.001653559 9 6 0.000459270 -0.001096976 -0.000127135 10 6 0.000373820 0.000319753 0.000501328 11 8 -0.000758582 -0.000055733 0.000571816 12 8 -0.000967504 -0.003235624 -0.000379767 13 8 -0.000204054 0.003330150 0.000697119 14 1 -0.000267482 -0.000516598 -0.000680470 15 1 -0.000608399 0.002234707 0.000850800 16 1 -0.001213860 0.000100788 -0.000282728 17 1 0.001931501 -0.001288277 0.000746452 18 1 0.000838513 -0.000993961 -0.000206805 19 1 -0.000092365 -0.000109982 0.000227172 20 1 0.000400077 0.000010139 0.000724538 21 1 0.000566157 -0.000226658 -0.000089563 22 1 -0.000026785 -0.000729285 0.001078663 23 1 -0.000979078 0.000105861 0.001055371 ------------------------------------------------------------------- Cartesian Forces: Max 0.003330150 RMS 0.001357703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003756799 RMS 0.000717136 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 23 26 27 30 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 --- -0.05863 0.00099 0.00166 0.00680 0.00874 Eigenvalues --- 0.01167 0.01527 0.01711 0.01816 0.02033 Eigenvalues --- 0.02139 0.02527 0.02891 0.03263 0.03353 Eigenvalues --- 0.03446 0.03779 0.04054 0.04366 0.04513 Eigenvalues --- 0.04750 0.05513 0.06069 0.06546 0.06926 Eigenvalues --- 0.07154 0.07276 0.07918 0.08378 0.09016 Eigenvalues --- 0.09115 0.10751 0.11331 0.14123 0.15681 Eigenvalues --- 0.15826 0.17772 0.21157 0.21803 0.24292 Eigenvalues --- 0.24996 0.29706 0.30313 0.30705 0.31049 Eigenvalues --- 0.32026 0.32536 0.32764 0.32946 0.33369 Eigenvalues --- 0.33500 0.34220 0.34786 0.35615 0.38515 Eigenvalues --- 0.39975 0.44417 0.44740 0.50124 0.59225 Eigenvalues --- 0.65586 0.99598 1.079401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D73 D75 R17 1 0.54324 0.54048 -0.13687 0.13402 -0.12590 D34 R13 D82 R8 R11 1 0.12292 -0.12282 -0.12057 -0.11810 0.11476 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.05703 -0.00085 -0.00075 -0.05863 2 R2 -0.03997 -0.02205 0.00051 0.00099 3 R3 0.05015 0.00621 -0.00093 0.00166 4 R4 0.04940 0.00490 0.00004 0.00680 5 R5 -0.03075 -0.02603 -0.00093 0.00874 6 R6 0.04881 0.00454 -0.00076 0.01167 7 R7 0.04787 0.00644 0.00103 0.01527 8 R8 0.01605 -0.11810 -0.00013 0.01711 9 R9 -0.28335 0.54048 -0.00137 0.01816 10 R10 0.03082 -0.00191 0.00057 0.02033 11 R11 -0.02229 0.11476 -0.00040 0.02139 12 R12 0.02288 0.00346 0.00066 0.02527 13 R13 0.01664 -0.12282 0.00002 0.02891 14 R14 0.02266 0.00296 0.00048 0.03263 15 R15 -0.28519 0.54324 0.00001 0.03353 16 R16 0.02815 -0.00153 -0.00040 0.03446 17 R17 0.04833 -0.12590 -0.00071 0.03779 18 R18 0.01605 0.00652 0.00054 0.04054 19 R19 0.02326 -0.00416 0.00016 0.04366 20 R20 0.01715 0.00698 0.00001 0.04513 21 R21 0.02644 -0.00563 -0.00003 0.04750 22 R22 0.01542 -0.00114 0.00002 0.05513 23 R23 0.03023 -0.00296 0.00010 0.06069 24 R24 0.01453 -0.00140 -0.00026 0.06546 25 R25 0.03071 -0.00308 0.00016 0.06926 26 R26 0.01079 0.04169 -0.00010 0.07154 27 R27 -0.33734 0.04273 0.00008 0.07276 28 A1 0.00320 0.01988 0.00000 0.07918 29 A2 -0.01147 -0.01210 -0.00034 0.08378 30 A3 -0.00229 -0.00061 0.00083 0.09016 31 A4 0.00607 -0.02090 -0.00005 0.09115 32 A5 -0.00608 0.00709 -0.00009 0.10751 33 A6 0.01135 0.00449 0.00015 0.11331 34 A7 0.00474 0.01713 -0.00075 0.14123 35 A8 -0.00788 -0.01310 0.00005 0.15681 36 A9 -0.00719 0.00318 0.00035 0.15826 37 A10 0.01864 -0.02499 -0.00025 0.17772 38 A11 -0.02313 0.01191 -0.00185 0.21157 39 A12 0.01646 0.00425 -0.00211 0.21803 40 A13 -0.00028 0.02448 -0.00344 0.24292 41 A14 0.00430 -0.06031 0.00008 0.24996 42 A15 -0.00486 0.00004 -0.00014 0.29706 43 A16 -0.01216 -0.02991 -0.00018 0.30313 44 A17 0.00619 0.02087 -0.00069 0.30705 45 A18 0.00515 -0.03457 -0.00047 0.31049 46 A19 -0.00777 0.01576 0.00075 0.32026 47 A20 0.00522 0.01680 -0.00073 0.32536 48 A21 0.01612 -0.03080 -0.00084 0.32764 49 A22 -0.01041 0.01652 0.00021 0.32946 50 A23 0.01671 -0.03152 0.00089 0.33369 51 A24 0.00620 0.01503 -0.00124 0.33500 52 A25 -0.02063 0.02667 -0.00082 0.34220 53 A26 0.04741 -0.06208 0.00022 0.34786 54 A27 0.00315 0.00114 -0.00087 0.35615 55 A28 -0.02142 -0.02816 -0.00191 0.38515 56 A29 0.00850 0.02059 -0.00160 0.39975 57 A30 -0.00263 -0.03126 -0.00346 0.44417 58 A31 0.01874 -0.01332 0.00051 0.44740 59 A32 0.04471 -0.02583 0.00071 0.50124 60 A33 0.01364 -0.08723 -0.00177 0.59225 61 A34 -0.01278 0.01860 0.00331 0.65586 62 A35 -0.03865 0.02998 0.00000 0.99598 63 A36 0.01554 0.01704 0.00484 1.07940 64 A37 0.00029 -0.01866 0.000001000.00000 65 A38 0.07263 -0.02077 0.000001000.00000 66 A39 0.01796 -0.08390 0.000001000.00000 67 A40 -0.01202 0.01838 0.000001000.00000 68 A41 -0.03563 0.03286 0.000001000.00000 69 A42 0.00331 0.01490 0.000001000.00000 70 A43 0.02283 -0.01182 0.000001000.00000 71 A44 0.06851 0.00992 0.000001000.00000 72 A45 -0.09183 0.00205 0.000001000.00000 73 A46 0.02268 -0.01204 0.000001000.00000 74 A47 0.06858 0.01017 0.000001000.00000 75 A48 -0.09124 0.00195 0.000001000.00000 76 A49 -0.02039 -0.01298 0.000001000.00000 77 A50 -0.08904 0.05644 0.000001000.00000 78 A51 0.03191 0.06467 0.000001000.00000 79 A52 0.00928 0.07027 0.000001000.00000 80 A53 -0.00579 0.05573 0.000001000.00000 81 D1 0.10033 0.00183 0.000001000.00000 82 D2 0.12148 -0.02790 0.000001000.00000 83 D3 0.13265 -0.02869 0.000001000.00000 84 D4 0.09851 0.02391 0.000001000.00000 85 D5 0.11966 -0.00581 0.000001000.00000 86 D6 0.13083 -0.00660 0.000001000.00000 87 D7 0.09287 0.02600 0.000001000.00000 88 D8 0.11402 -0.00372 0.000001000.00000 89 D9 0.12519 -0.00451 0.000001000.00000 90 D10 -0.09578 0.10628 0.000001000.00000 91 D11 -0.09752 0.04294 0.000001000.00000 92 D12 -0.07421 -0.02609 0.000001000.00000 93 D13 -0.10404 0.08909 0.000001000.00000 94 D14 -0.10578 0.02575 0.000001000.00000 95 D15 -0.08247 -0.04328 0.000001000.00000 96 D16 -0.09038 0.08649 0.000001000.00000 97 D17 -0.09211 0.02316 0.000001000.00000 98 D18 -0.06880 -0.04587 0.000001000.00000 99 D19 0.02691 0.03017 0.000001000.00000 100 D20 0.02484 0.06091 0.000001000.00000 101 D21 0.03519 0.04232 0.000001000.00000 102 D22 -0.05635 -0.11228 0.000001000.00000 103 D23 -0.04467 -0.04466 0.000001000.00000 104 D24 -0.05196 0.02536 0.000001000.00000 105 D25 -0.06237 -0.08927 0.000001000.00000 106 D26 -0.05069 -0.02166 0.000001000.00000 107 D27 -0.05798 0.04837 0.000001000.00000 108 D28 -0.07975 -0.08702 0.000001000.00000 109 D29 -0.06808 -0.01941 0.000001000.00000 110 D30 -0.07537 0.05061 0.000001000.00000 111 D31 0.06962 -0.02521 0.000001000.00000 112 D32 0.08495 -0.05769 0.000001000.00000 113 D33 0.06594 -0.03668 0.000001000.00000 114 D34 0.00041 0.12292 0.000001000.00000 115 D35 -0.08993 0.11453 0.000001000.00000 116 D36 -0.00202 0.03874 0.000001000.00000 117 D37 -0.09236 0.03035 0.000001000.00000 118 D38 -0.00178 -0.01503 0.000001000.00000 119 D39 -0.09212 -0.02342 0.000001000.00000 120 D40 -0.01565 0.00818 0.000001000.00000 121 D41 0.00078 0.01361 0.000001000.00000 122 D42 0.01565 0.00788 0.000001000.00000 123 D43 -0.01438 -0.00109 0.000001000.00000 124 D44 0.00205 0.00434 0.000001000.00000 125 D45 0.01693 -0.00140 0.000001000.00000 126 D46 -0.01911 -0.00752 0.000001000.00000 127 D47 -0.00268 -0.00209 0.000001000.00000 128 D48 0.01220 -0.00782 0.000001000.00000 129 D49 0.01375 -0.00826 0.000001000.00000 130 D50 -0.06105 -0.01015 0.000001000.00000 131 D51 0.10275 0.00496 0.000001000.00000 132 D52 0.02795 0.00307 0.000001000.00000 133 D53 0.03039 -0.10768 0.000001000.00000 134 D54 -0.00757 -0.02480 0.000001000.00000 135 D55 0.00663 0.02437 0.000001000.00000 136 D56 0.10659 -0.11101 0.000001000.00000 137 D57 0.06863 -0.02812 0.000001000.00000 138 D58 0.08283 0.02105 0.000001000.00000 139 D59 0.03003 -0.00849 0.000001000.00000 140 D60 0.01969 -0.01405 0.000001000.00000 141 D61 -0.00201 -0.01367 0.000001000.00000 142 D62 0.01413 0.00076 0.000001000.00000 143 D63 0.00379 -0.00480 0.000001000.00000 144 D64 -0.01790 -0.00441 0.000001000.00000 145 D65 0.01764 0.00913 0.000001000.00000 146 D66 0.00730 0.00357 0.000001000.00000 147 D67 -0.01439 0.00395 0.000001000.00000 148 D68 0.00191 -0.00043 0.000001000.00000 149 D69 -0.07495 0.02311 0.000001000.00000 150 D70 0.00956 -0.11019 0.000001000.00000 151 D71 0.05466 -0.02711 0.000001000.00000 152 D72 -0.02219 -0.00358 0.000001000.00000 153 D73 0.06232 -0.13687 0.000001000.00000 154 D74 -0.01218 0.11049 0.000001000.00000 155 D75 -0.08904 0.13402 0.000001000.00000 156 D76 -0.00453 0.00073 0.000001000.00000 157 D77 0.14053 0.00514 0.000001000.00000 158 D78 0.13975 -0.00414 0.000001000.00000 159 D79 0.10628 0.02425 0.000001000.00000 160 D80 0.10550 0.01497 0.000001000.00000 161 D81 0.18801 -0.11129 0.000001000.00000 162 D82 0.18723 -0.12057 0.000001000.00000 163 D83 0.02472 0.01167 0.000001000.00000 164 D84 0.04849 -0.06291 0.000001000.00000 165 D85 -0.03763 0.09436 0.000001000.00000 166 D86 -0.09392 0.00447 0.000001000.00000 167 D87 -0.06360 -0.00471 0.000001000.00000 168 D88 -0.06799 -0.01831 0.000001000.00000 169 D89 -0.03767 -0.02750 0.000001000.00000 170 D90 -0.16085 0.11329 0.000001000.00000 171 D91 -0.13054 0.10411 0.000001000.00000 172 D92 0.04585 -0.02007 0.000001000.00000 173 D93 0.04067 0.05866 0.000001000.00000 174 D94 0.14190 -0.09320 0.000001000.00000 175 D95 0.13462 0.03404 0.000001000.00000 176 D96 0.11287 0.04140 0.000001000.00000 177 D97 -0.14914 -0.03541 0.000001000.00000 178 D98 -0.14748 -0.02804 0.000001000.00000 179 D99 -0.08736 0.05122 0.000001000.00000 180 D100 -0.04552 -0.05186 0.000001000.00000 RFO step: Lambda0=9.596906679D-06 Lambda=-1.02604862D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02854569 RMS(Int)= 0.00061777 Iteration 2 RMS(Cart)= 0.00059005 RMS(Int)= 0.00028255 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00028255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87869 -0.00029 0.00000 -0.00056 -0.00017 2.87852 R2 2.80822 0.00283 0.00000 0.00761 0.00737 2.81559 R3 2.13154 -0.00038 0.00000 -0.00305 -0.00305 2.12849 R4 2.12424 -0.00168 0.00000 -0.00327 -0.00310 2.12114 R5 2.82154 -0.00052 0.00000 -0.00338 -0.00317 2.81837 R6 2.12990 -0.00112 0.00000 -0.00137 -0.00137 2.12853 R7 2.12527 -0.00135 0.00000 -0.00276 -0.00256 2.12271 R8 2.62768 0.00301 0.00000 0.00362 0.00364 2.63132 R9 4.08637 0.00000 0.00000 -0.00220 -0.00222 4.08415 R10 2.08629 -0.00108 0.00000 -0.00250 -0.00250 2.08379 R11 2.64008 0.00046 0.00000 0.00043 0.00040 2.64047 R12 2.07982 0.00016 0.00000 0.00013 0.00013 2.07995 R13 2.62831 0.00376 0.00000 0.00475 0.00470 2.63300 R14 2.07956 0.00034 0.00000 0.00026 0.00026 2.07982 R15 4.08658 -0.00053 0.00000 0.00126 0.00153 4.08811 R16 2.08303 0.00014 0.00000 0.00012 0.00012 2.08315 R17 2.66569 -0.00059 0.00000 -0.00276 -0.00331 2.66237 R18 2.81056 0.00121 0.00000 0.00284 0.00280 2.81336 R19 2.06624 -0.00048 0.00000 -0.00053 -0.00086 2.06538 R20 2.81115 0.00074 0.00000 0.00345 0.00337 2.81452 R21 2.06857 -0.00085 0.00000 -0.00262 -0.00302 2.06555 R22 2.66080 0.00189 0.00000 0.00082 0.00097 2.66177 R23 2.30405 0.00318 0.00000 0.00215 0.00215 2.30619 R24 2.66030 0.00173 0.00000 0.00202 0.00219 2.66249 R25 2.30463 0.00311 0.00000 0.00168 0.00168 2.30631 R26 4.43563 0.00011 0.00000 -0.15685 -0.15668 4.27895 R27 4.00927 0.00060 0.00000 0.16419 0.16395 4.17322 A1 1.97969 0.00002 0.00000 0.00189 0.00119 1.98088 A2 1.89292 0.00027 0.00000 0.00821 0.00805 1.90097 A3 1.93626 -0.00050 0.00000 -0.01597 -0.01493 1.92133 A4 1.86909 -0.00010 0.00000 0.00338 0.00385 1.87294 A5 1.92379 0.00029 0.00000 -0.00003 -0.00058 1.92321 A6 1.85639 0.00004 0.00000 0.00362 0.00342 1.85982 A7 1.97873 0.00037 0.00000 0.00358 0.00279 1.98153 A8 1.89786 0.00027 0.00000 0.00492 0.00496 1.90282 A9 1.92952 -0.00073 0.00000 -0.01267 -0.01211 1.91741 A10 1.88545 -0.00030 0.00000 -0.00691 -0.00652 1.87893 A11 1.90656 0.00051 0.00000 0.01498 0.01516 1.92172 A12 1.86152 -0.00015 0.00000 -0.00440 -0.00472 1.85679 A13 2.10202 0.00059 0.00000 -0.00443 -0.00452 2.09750 A14 1.62998 0.00000 0.00000 0.02089 0.02053 1.65051 A15 2.03161 -0.00048 0.00000 -0.00302 -0.00297 2.02864 A16 1.69879 -0.00027 0.00000 -0.01133 -0.01117 1.68763 A17 2.09002 -0.00012 0.00000 0.00142 0.00134 2.09135 A18 1.70543 0.00031 0.00000 0.00747 0.00760 1.71303 A19 2.06495 0.00011 0.00000 -0.00032 -0.00038 2.06457 A20 2.10480 0.00020 0.00000 0.00071 0.00073 2.10552 A21 2.10039 -0.00031 0.00000 -0.00051 -0.00046 2.09994 A22 2.06122 -0.00099 0.00000 0.00046 0.00028 2.06150 A23 2.10055 0.00024 0.00000 0.00020 0.00024 2.10079 A24 2.10575 0.00082 0.00000 0.00207 0.00211 2.10786 A25 2.07748 0.00007 0.00000 0.00900 0.00899 2.08647 A26 1.68355 -0.00060 0.00000 -0.01914 -0.01951 1.66403 A27 2.04036 -0.00018 0.00000 -0.00803 -0.00798 2.03238 A28 1.68697 0.00008 0.00000 0.00347 0.00355 1.69052 A29 2.09366 0.00021 0.00000 0.00122 0.00117 2.09483 A30 1.69617 0.00027 0.00000 0.00992 0.01014 1.70631 A31 1.88798 0.00037 0.00000 -0.00561 -0.00559 1.88239 A32 1.73350 -0.00049 0.00000 0.00321 0.00320 1.73670 A33 1.55011 0.00012 0.00000 -0.00362 -0.00349 1.54662 A34 1.86624 0.00067 0.00000 0.00139 0.00140 1.86764 A35 2.18641 -0.00037 0.00000 0.01514 0.01465 2.20106 A36 2.11933 -0.00035 0.00000 -0.01413 -0.01368 2.10565 A37 1.86478 0.00023 0.00000 0.00747 0.00727 1.87205 A38 1.76919 -0.00027 0.00000 -0.00709 -0.00692 1.76227 A39 1.55467 -0.00031 0.00000 -0.01250 -0.01248 1.54219 A40 1.86700 0.00041 0.00000 0.00001 0.00007 1.86707 A41 2.19140 -0.00010 0.00000 0.01112 0.01087 2.20227 A42 2.10532 -0.00015 0.00000 -0.00481 -0.00471 2.10061 A43 1.90250 -0.00035 0.00000 0.00045 0.00020 1.90269 A44 2.35821 -0.00107 0.00000 -0.00645 -0.00634 2.35187 A45 2.02229 0.00142 0.00000 0.00617 0.00628 2.02857 A46 1.90343 -0.00068 0.00000 -0.00053 -0.00077 1.90266 A47 2.35756 -0.00081 0.00000 -0.00526 -0.00521 2.35234 A48 2.02215 0.00148 0.00000 0.00596 0.00601 2.02816 A49 1.88517 -0.00004 0.00000 -0.00047 -0.00048 1.88469 A50 1.66756 0.00017 0.00000 0.04787 0.04779 1.71534 A51 1.81943 -0.00039 0.00000 -0.05505 -0.05456 1.76487 A52 1.83834 -0.00011 0.00000 0.00502 0.00419 1.84253 A53 1.81588 0.00019 0.00000 -0.00342 -0.00402 1.81186 D1 0.12308 -0.00012 0.00000 -0.06659 -0.06654 0.05653 D2 2.22053 -0.00007 0.00000 -0.06959 -0.06954 2.15099 D3 -2.02457 -0.00050 0.00000 -0.07921 -0.07920 -2.10378 D4 -1.95097 -0.00018 0.00000 -0.07757 -0.07766 -2.02864 D5 0.14648 -0.00014 0.00000 -0.08057 -0.08066 0.06582 D6 2.18456 -0.00057 0.00000 -0.09019 -0.09032 2.09424 D7 2.29944 -0.00011 0.00000 -0.07782 -0.07809 2.22134 D8 -1.88630 -0.00006 0.00000 -0.08082 -0.08109 -1.96739 D9 0.15179 -0.00049 0.00000 -0.09044 -0.09075 0.06103 D10 -0.66098 0.00016 0.00000 0.05353 0.05365 -0.60733 D11 1.10736 -0.00008 0.00000 0.04835 0.04817 1.15553 D12 2.87806 -0.00014 0.00000 0.04757 0.04765 2.92571 D13 1.42673 0.00045 0.00000 0.06716 0.06704 1.49376 D14 -3.08812 0.00020 0.00000 0.06197 0.06156 -3.02656 D15 -1.31742 0.00014 0.00000 0.06120 0.06104 -1.25638 D16 -2.84405 0.00058 0.00000 0.07330 0.07293 -2.77112 D17 -1.07571 0.00034 0.00000 0.06811 0.06746 -1.00826 D18 0.69499 0.00027 0.00000 0.06734 0.06694 0.76192 D19 -1.53717 -0.00030 0.00000 -0.03132 -0.03212 -1.56929 D20 0.67047 -0.00043 0.00000 -0.04071 -0.04191 0.62856 D21 2.69087 -0.00039 0.00000 -0.03475 -0.03576 2.65510 D22 0.47297 0.00016 0.00000 0.04901 0.04881 0.52179 D23 -1.28199 0.00037 0.00000 0.05033 0.05024 -1.23175 D24 -3.03331 0.00009 0.00000 0.03160 0.03154 -3.00177 D25 -1.63151 -0.00021 0.00000 0.04534 0.04534 -1.58617 D26 2.89671 0.00000 0.00000 0.04665 0.04677 2.94347 D27 1.14539 -0.00028 0.00000 0.02792 0.02807 1.17346 D28 2.63323 -0.00014 0.00000 0.04637 0.04652 2.67975 D29 0.87826 0.00007 0.00000 0.04769 0.04795 0.92621 D30 -0.87306 -0.00021 0.00000 0.02896 0.02925 -0.84380 D31 1.65549 0.00038 0.00000 -0.00965 -0.00964 1.64585 D32 -0.53353 0.00005 0.00000 -0.01602 -0.01543 -0.54897 D33 -2.56725 0.00023 0.00000 -0.01316 -0.01289 -2.58013 D34 -0.57360 -0.00020 0.00000 -0.00972 -0.00944 -0.58303 D35 2.74027 -0.00014 0.00000 -0.00890 -0.00868 2.73159 D36 1.14250 -0.00023 0.00000 0.00703 0.00696 1.14947 D37 -1.82682 -0.00017 0.00000 0.00785 0.00772 -1.81910 D38 2.94480 -0.00006 0.00000 0.00925 0.00940 2.95420 D39 -0.02452 0.00000 0.00000 0.01006 0.01016 -0.01436 D40 1.11291 -0.00011 0.00000 -0.02327 -0.02370 1.08922 D41 3.06481 0.00031 0.00000 -0.02362 -0.02402 3.04079 D42 -1.10488 0.00006 0.00000 -0.03209 -0.03218 -1.13706 D43 -1.00390 -0.00067 0.00000 -0.02099 -0.02117 -1.02507 D44 0.94800 -0.00025 0.00000 -0.02133 -0.02149 0.92651 D45 3.06149 -0.00050 0.00000 -0.02980 -0.02965 3.03184 D46 -3.12424 -0.00056 0.00000 -0.02151 -0.02163 3.13732 D47 -1.17234 -0.00013 0.00000 -0.02186 -0.02195 -1.19429 D48 0.94115 -0.00038 0.00000 -0.03032 -0.03011 0.91104 D49 0.01795 0.00011 0.00000 -0.00791 -0.00781 0.01014 D50 -2.93562 -0.00038 0.00000 -0.02437 -0.02438 -2.96000 D51 2.98772 0.00011 0.00000 -0.00859 -0.00845 2.97927 D52 0.03415 -0.00039 0.00000 -0.02506 -0.02502 0.00913 D53 0.61173 -0.00058 0.00000 -0.01396 -0.01426 0.59747 D54 -1.15464 0.00005 0.00000 0.00427 0.00441 -1.15023 D55 -2.93964 -0.00036 0.00000 -0.00987 -0.01006 -2.94970 D56 -2.71847 -0.00016 0.00000 0.00235 0.00217 -2.71630 D57 1.79835 0.00048 0.00000 0.02057 0.02084 1.81919 D58 0.01335 0.00007 0.00000 0.00644 0.00637 0.01971 D59 -1.09868 0.00020 0.00000 -0.02446 -0.02437 -1.12305 D60 -3.04250 -0.00044 0.00000 -0.02562 -0.02552 -3.06803 D61 1.11702 -0.00007 0.00000 -0.01085 -0.01123 1.10578 D62 1.00139 0.00017 0.00000 -0.01839 -0.01836 0.98304 D63 -0.94243 -0.00047 0.00000 -0.01954 -0.01951 -0.96194 D64 -3.06610 -0.00010 0.00000 -0.00478 -0.00522 -3.07131 D65 3.12072 0.00046 0.00000 -0.01425 -0.01412 3.10661 D66 1.17690 -0.00018 0.00000 -0.01541 -0.01527 1.16163 D67 -0.94677 0.00019 0.00000 -0.00064 -0.00098 -0.94774 D68 0.00346 0.00046 0.00000 0.02117 0.02132 0.02478 D69 -1.88011 0.00049 0.00000 0.02602 0.02605 -1.85406 D70 1.77124 0.00019 0.00000 0.01573 0.01565 1.78688 D71 1.85609 0.00034 0.00000 0.02309 0.02323 1.87932 D72 -0.02748 0.00037 0.00000 0.02794 0.02796 0.00048 D73 -2.65932 0.00007 0.00000 0.01765 0.01755 -2.64177 D74 -1.77433 0.00019 0.00000 0.02305 0.02335 -1.75098 D75 2.62528 0.00022 0.00000 0.02790 0.02808 2.65336 D76 -0.00656 -0.00008 0.00000 0.01761 0.01768 0.01112 D77 1.98040 0.00005 0.00000 -0.02826 -0.02828 1.95213 D78 -1.14936 -0.00019 0.00000 -0.04859 -0.04862 -1.19798 D79 0.01944 -0.00036 0.00000 -0.02385 -0.02389 -0.00444 D80 -3.11032 -0.00061 0.00000 -0.04418 -0.04423 3.12864 D81 -2.65616 -0.00018 0.00000 -0.03354 -0.03332 -2.68949 D82 0.49726 -0.00043 0.00000 -0.05387 -0.05367 0.44359 D83 -0.62149 -0.00077 0.00000 -0.02730 -0.02726 -0.64875 D84 1.32560 -0.00031 0.00000 -0.03315 -0.03318 1.29241 D85 -2.37046 -0.00024 0.00000 -0.02759 -0.02771 -2.39817 D86 -1.92319 -0.00058 0.00000 -0.02869 -0.02855 -1.95175 D87 1.24117 -0.00059 0.00000 -0.03908 -0.03893 1.20224 D88 0.02702 -0.00029 0.00000 -0.02337 -0.02338 0.00364 D89 -3.09181 -0.00030 0.00000 -0.03376 -0.03375 -3.12556 D90 2.68913 -0.00001 0.00000 -0.00819 -0.00834 2.68079 D91 -0.42970 -0.00001 0.00000 -0.01858 -0.01871 -0.44841 D92 0.70308 0.00003 0.00000 0.00223 0.00192 0.70500 D93 -1.21964 -0.00001 0.00000 -0.00043 -0.00034 -1.21998 D94 2.49521 -0.00049 0.00000 -0.01415 -0.01410 2.48111 D95 -0.01476 0.00007 0.00000 0.00837 0.00834 -0.00642 D96 3.10897 0.00005 0.00000 0.01635 0.01638 3.12536 D97 -0.00245 0.00018 0.00000 0.00916 0.00917 0.00672 D98 3.12986 0.00036 0.00000 0.02504 0.02519 -3.12813 D99 0.24316 0.00056 0.00000 0.05261 0.05300 0.29616 D100 -0.40776 -0.00037 0.00000 -0.00040 -0.00083 -0.40859 Item Value Threshold Converged? Maximum Force 0.003757 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.137407 0.001800 NO RMS Displacement 0.028545 0.001200 NO Predicted change in Energy=-6.145218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.388331 -0.771119 -0.557734 2 6 0 2.371714 0.751613 -0.593715 3 6 0 1.313517 1.356071 0.266035 4 6 0 0.890218 0.701212 1.419662 5 6 0 0.874789 -0.695981 1.420211 6 6 0 1.296196 -1.357726 0.268749 7 6 0 -0.310379 -0.688759 -1.016325 8 6 0 -0.319730 0.719963 -0.998415 9 6 0 -1.491515 1.136646 -0.178932 10 6 0 -1.476089 -1.142274 -0.208940 11 8 0 -2.160412 -0.013444 0.283533 12 8 0 -1.942135 -2.229113 0.092845 13 8 0 -1.973336 2.209050 0.148386 14 1 0 3.365283 -1.115297 -0.115277 15 1 0 2.347553 -1.181814 -1.601566 16 1 0 3.366509 1.138247 -0.233710 17 1 0 2.258177 1.107068 -1.653214 18 1 0 1.170602 2.445230 0.169891 19 1 0 0.425395 1.262310 2.244629 20 1 0 0.390440 -1.246725 2.240819 21 1 0 1.129312 -2.442280 0.163515 22 1 0 0.097085 -1.320171 -1.809947 23 1 0 0.070099 1.377810 -1.779448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523248 0.000000 3 C 2.521658 1.491416 0.000000 4 C 2.884822 2.500211 1.392435 0.000000 5 C 2.491730 2.896931 2.394895 1.397279 0.000000 6 C 1.489946 2.519899 2.713854 2.393459 1.393325 7 C 2.738636 3.073581 2.909092 3.050817 2.709498 8 C 3.122679 2.721885 2.161241 2.703964 3.046560 9 C 4.340077 3.904463 2.848570 2.901337 3.393402 10 C 3.897840 4.305862 3.774816 3.413238 2.894812 11 O 4.687522 4.679214 3.734175 3.332847 3.312150 12 O 4.615402 5.288231 4.845907 4.285963 3.470945 13 O 5.329555 4.642661 3.397767 3.477019 4.262460 14 H 1.126348 2.168279 3.234626 3.432446 2.955691 15 H 1.122461 2.180479 3.316327 3.846742 3.396498 16 H 2.169678 1.126369 2.124140 3.009427 3.508349 17 H 2.178211 1.123289 2.153579 3.388007 3.822393 18 H 3.515282 2.212262 1.102694 2.163825 3.393820 19 H 3.980099 3.479247 2.170802 1.100664 2.171756 20 H 3.471263 3.994169 3.395054 2.172220 1.100596 21 H 2.213167 3.509689 3.804197 3.393614 2.166478 22 H 2.668202 3.308391 3.598845 3.891712 3.380585 23 H 3.388906 2.663741 2.393860 3.371154 3.896916 6 7 8 9 10 6 C 0.000000 7 C 2.163334 0.000000 8 C 2.921252 1.408867 0.000000 9 C 3.767445 2.329895 1.489381 0.000000 10 C 2.821378 1.488766 2.329885 2.279170 0.000000 11 O 3.708834 2.359725 2.359955 1.408547 1.408930 12 O 3.358132 2.503113 3.538375 3.406649 1.220448 13 O 4.840064 3.538259 2.503387 1.220385 3.406803 14 H 2.118341 3.808453 4.210396 5.353857 4.842353 15 H 2.152759 2.765902 3.330908 4.705059 4.069546 16 H 3.281545 4.179707 3.787888 4.858333 5.352770 17 H 3.270253 3.198140 2.687790 4.029214 4.592407 18 H 3.806313 3.663646 2.561752 2.986794 4.474223 19 H 3.395142 3.870640 3.371451 3.092569 3.926533 20 H 2.172965 3.378085 3.855495 3.882964 3.081584 21 H 1.102353 2.557258 3.667368 4.449126 2.935448 22 H 2.400053 1.092952 2.234831 3.349598 2.251610 23 H 3.630645 2.235582 1.093043 2.249100 3.347838 11 12 13 14 15 11 O 0.000000 12 O 2.234547 0.000000 13 O 2.234444 4.438621 0.000000 14 H 5.648578 5.427024 6.294574 0.000000 15 H 5.023985 4.729618 5.764579 1.802568 0.000000 16 H 5.669285 6.295034 5.459539 2.256654 2.879581 17 H 4.952823 5.641050 4.729252 2.920589 2.291208 18 H 4.141696 5.616454 3.152870 4.192290 4.204607 19 H 3.487097 4.735548 3.323321 4.457030 4.945871 20 H 3.443660 3.319607 4.680608 3.797125 4.312589 21 H 4.090958 3.079647 5.591201 2.614991 2.487648 22 H 3.344621 2.933464 4.536200 3.687139 2.264325 23 H 3.341655 4.534806 2.929699 4.454580 3.430759 16 17 18 19 20 16 H 0.000000 17 H 1.801212 0.000000 18 H 2.587104 2.509424 0.000000 19 H 3.848078 4.310031 2.501833 0.000000 20 H 4.546248 4.918564 4.304408 2.509281 0.000000 21 H 4.240638 4.143997 4.887689 4.307032 2.508083 22 H 4.383774 3.253670 4.387533 4.818359 4.062038 23 H 3.648701 2.208375 2.480003 4.041382 4.811793 21 22 23 21 H 0.000000 22 H 2.493827 0.000000 23 H 4.414762 2.698288 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.414092 0.764296 -0.492568 2 6 0 -2.392556 -0.757968 -0.542882 3 6 0 -1.308759 -1.365771 0.281910 4 6 0 -0.856421 -0.719592 1.429393 5 6 0 -0.846410 0.677592 1.442265 6 6 0 -1.301913 1.347940 0.308904 7 6 0 0.271276 0.697230 -1.025887 8 6 0 0.286589 -0.711546 -1.021094 9 6 0 1.482091 -1.130750 -0.237961 10 6 0 1.456993 1.148265 -0.246741 11 8 0 2.158989 0.017881 0.216419 12 8 0 1.926942 2.234258 0.052024 13 8 0 1.976900 -2.204059 0.066194 14 1 0 -3.379827 1.100430 -0.020307 15 1 0 -2.403650 1.184547 -1.533336 16 1 0 -3.375558 -1.151940 -0.159215 17 1 0 -2.306838 -1.103387 -1.608301 18 1 0 -1.164314 -2.453419 0.171942 19 1 0 -0.366894 -1.286176 2.236120 20 1 0 -0.341804 1.222915 2.254242 21 1 0 -1.142202 2.434079 0.209023 22 1 0 -0.160324 1.334079 -1.802217 23 1 0 -0.122029 -1.363933 -1.797087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584583 0.8562605 0.6498627 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 468.5067380411 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 -0.011378 -0.000685 0.013050 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) = -0.514453803807E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006419 0.000228365 -0.000349728 2 6 -0.000032078 0.000137917 -0.000061866 3 6 0.000563064 0.000371586 -0.000836869 4 6 -0.000319119 -0.000314420 0.000506822 5 6 -0.000381608 0.000053303 -0.000184173 6 6 -0.000183824 -0.000203923 0.000455197 7 6 0.000397091 0.000272501 0.000011638 8 6 0.000183736 -0.000386679 -0.000272132 9 6 0.000278485 -0.000087484 -0.000105721 10 6 0.000064005 0.000126122 -0.000092301 11 8 -0.000198452 -0.000093425 0.000291982 12 8 -0.000152736 -0.000333117 0.000029907 13 8 -0.000095980 0.000300075 0.000125409 14 1 0.000019762 -0.000267581 -0.000238631 15 1 -0.000131622 0.000292311 0.000172471 16 1 -0.000377256 -0.000021850 0.000056891 17 1 0.000065918 0.000068412 0.000531050 18 1 0.000108164 -0.000178599 -0.000191560 19 1 0.000050385 -0.000034840 0.000113790 20 1 0.000095579 0.000032894 0.000049934 21 1 0.000135717 0.000022025 0.000032769 22 1 -0.000001513 0.000052468 0.000068723 23 1 -0.000094137 -0.000036061 -0.000113602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836869 RMS 0.000244741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000718322 RMS 0.000115133 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 6 7 8 11 12 13 15 19 20 21 22 23 24 25 26 27 28 29 30 31 32 34 35 38 39 40 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 --- -0.05893 0.00101 0.00259 0.00683 0.00828 Eigenvalues --- 0.01142 0.01502 0.01696 0.01815 0.02026 Eigenvalues --- 0.02086 0.02329 0.02857 0.03250 0.03341 Eigenvalues --- 0.03444 0.03766 0.04039 0.04318 0.04485 Eigenvalues --- 0.04711 0.05493 0.06067 0.06569 0.06942 Eigenvalues --- 0.07145 0.07293 0.07873 0.08363 0.09046 Eigenvalues --- 0.09135 0.10796 0.11327 0.14092 0.15717 Eigenvalues --- 0.15842 0.17786 0.21110 0.21854 0.24283 Eigenvalues --- 0.24997 0.29749 0.30387 0.30595 0.31049 Eigenvalues --- 0.32072 0.32585 0.32762 0.32901 0.33368 Eigenvalues --- 0.33503 0.34224 0.34785 0.35626 0.38540 Eigenvalues --- 0.39962 0.44488 0.44739 0.50403 0.59253 Eigenvalues --- 0.65619 0.99598 1.079461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D73 D75 R17 1 0.54470 0.53991 -0.13664 0.13484 -0.12673 R13 D34 R8 R11 D82 1 -0.12363 0.12278 -0.11765 0.11568 -0.11565 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.07449 0.00004 -0.00011 -0.05893 2 R2 -0.04783 -0.02171 0.00027 0.00101 3 R3 0.06116 0.00616 -0.00014 0.00259 4 R4 0.05885 0.00548 -0.00004 0.00683 5 R5 -0.04630 -0.02655 -0.00015 0.00828 6 R6 0.06121 0.00478 -0.00012 0.01142 7 R7 0.05959 0.00600 -0.00006 0.01502 8 R8 0.01542 -0.11765 0.00006 0.01696 9 R9 -0.31463 0.53991 -0.00011 0.01815 10 R10 0.03534 -0.00189 0.00013 0.02026 11 R11 -0.02249 0.11568 0.00008 0.02086 12 R12 0.02980 0.00366 0.00035 0.02329 13 R13 0.01825 -0.12363 0.00005 0.02857 14 R14 0.02966 0.00288 0.00001 0.03250 15 R15 -0.31152 0.54470 0.00011 0.03341 16 R16 0.03465 -0.00168 -0.00004 0.03444 17 R17 0.04902 -0.12673 0.00010 0.03766 18 R18 0.02241 0.00653 -0.00004 0.04039 19 R19 0.02787 -0.00475 0.00006 0.04318 20 R20 0.02385 0.00704 -0.00008 0.04485 21 R21 0.02871 -0.00528 0.00016 0.04711 22 R22 0.01974 -0.00151 -0.00006 0.05493 23 R23 0.04075 -0.00305 0.00006 0.06067 24 R24 0.02030 -0.00151 -0.00012 0.06569 25 R25 0.04088 -0.00322 -0.00004 0.06942 26 R26 -0.16430 0.04076 0.00011 0.07145 27 R27 -0.27538 0.04203 0.00005 0.07293 28 A1 0.00968 0.01924 0.00010 0.07873 29 A2 -0.00669 -0.01197 -0.00007 0.08363 30 A3 -0.02102 -0.00022 0.00016 0.09046 31 A4 0.00923 -0.02139 -0.00011 0.09135 32 A5 -0.00790 0.00870 -0.00005 0.10796 33 A6 0.01827 0.00390 -0.00003 0.11327 34 A7 0.01227 0.01796 0.00001 0.14092 35 A8 -0.00519 -0.01287 0.00001 0.15717 36 A9 -0.02486 0.00308 0.00012 0.15842 37 A10 0.01488 -0.02470 -0.00018 0.17786 38 A11 -0.01159 0.01062 -0.00005 0.21110 39 A12 0.01583 0.00421 -0.00014 0.21854 40 A13 0.00154 0.02534 -0.00058 0.24283 41 A14 0.01879 -0.06088 -0.00002 0.24997 42 A15 -0.00942 0.00133 0.00006 0.29749 43 A16 -0.03457 -0.02979 -0.00026 0.30387 44 A17 0.01221 0.02114 -0.00028 0.30595 45 A18 0.00543 -0.03451 -0.00009 0.31049 46 A19 -0.00840 0.01624 -0.00018 0.32072 47 A20 0.00832 0.01640 -0.00006 0.32585 48 A21 0.01606 -0.03074 -0.00027 0.32762 49 A22 -0.01078 0.01621 0.00009 0.32901 50 A23 0.01651 -0.03117 0.00016 0.33368 51 A24 0.01025 0.01519 -0.00029 0.33503 52 A25 -0.01043 0.02552 -0.00025 0.34224 53 A26 0.03256 -0.06175 0.00005 0.34785 54 A27 -0.00425 0.00089 -0.00001 0.35626 55 A28 -0.03082 -0.02929 -0.00039 0.38540 56 A29 0.01515 0.02153 -0.00017 0.39962 57 A30 -0.00208 -0.03119 -0.00052 0.44488 58 A31 0.01644 -0.01347 0.00013 0.44739 59 A32 0.04993 -0.02458 -0.00055 0.50403 60 A33 0.00016 -0.08756 -0.00008 0.59253 61 A34 -0.01311 0.01872 0.00012 0.65619 62 A35 -0.02513 0.02980 0.00003 0.99598 63 A36 0.00831 0.01605 0.00052 1.07946 64 A37 0.00592 -0.01828 0.000001000.00000 65 A38 0.07741 -0.02127 0.000001000.00000 66 A39 -0.00534 -0.08263 0.000001000.00000 67 A40 -0.01455 0.01824 0.000001000.00000 68 A41 -0.02402 0.03179 0.000001000.00000 69 A42 0.00323 0.01383 0.000001000.00000 70 A43 0.02886 -0.01165 0.000001000.00000 71 A44 0.08126 0.00969 0.000001000.00000 72 A45 -0.11035 0.00203 0.000001000.00000 73 A46 0.02848 -0.01169 0.000001000.00000 74 A47 0.08194 0.01001 0.000001000.00000 75 A48 -0.11055 0.00164 0.000001000.00000 76 A49 -0.02830 -0.01334 0.000001000.00000 77 A50 -0.05902 0.05850 0.000001000.00000 78 A51 -0.00856 0.06243 0.000001000.00000 79 A52 0.02977 0.06794 0.000001000.00000 80 A53 -0.00291 0.05791 0.000001000.00000 81 D1 0.06053 0.00104 0.000001000.00000 82 D2 0.08375 -0.02769 0.000001000.00000 83 D3 0.08584 -0.02827 0.000001000.00000 84 D4 0.04731 0.02408 0.000001000.00000 85 D5 0.07052 -0.00465 0.000001000.00000 86 D6 0.07262 -0.00523 0.000001000.00000 87 D7 0.04104 0.02644 0.000001000.00000 88 D8 0.06425 -0.00229 0.000001000.00000 89 D9 0.06635 -0.00287 0.000001000.00000 90 D10 -0.05072 0.10739 0.000001000.00000 91 D11 -0.06945 0.04165 0.000001000.00000 92 D12 -0.05551 -0.02605 0.000001000.00000 93 D13 -0.04679 0.08956 0.000001000.00000 94 D14 -0.06553 0.02382 0.000001000.00000 95 D15 -0.05158 -0.04388 0.000001000.00000 96 D16 -0.02409 0.08680 0.000001000.00000 97 D17 -0.04283 0.02106 0.000001000.00000 98 D18 -0.02889 -0.04664 0.000001000.00000 99 D19 0.00361 0.03019 0.000001000.00000 100 D20 -0.00473 0.06099 0.000001000.00000 101 D21 0.01228 0.04232 0.000001000.00000 102 D22 -0.03996 -0.11285 0.000001000.00000 103 D23 -0.01113 -0.04582 0.000001000.00000 104 D24 -0.02531 0.02451 0.000001000.00000 105 D25 -0.05151 -0.09075 0.000001000.00000 106 D26 -0.02268 -0.02371 0.000001000.00000 107 D27 -0.03686 0.04661 0.000001000.00000 108 D28 -0.07252 -0.08756 0.000001000.00000 109 D29 -0.04368 -0.02053 0.000001000.00000 110 D30 -0.05787 0.04979 0.000001000.00000 111 D31 0.07932 -0.02530 0.000001000.00000 112 D32 0.08952 -0.05798 0.000001000.00000 113 D33 0.06908 -0.03656 0.000001000.00000 114 D34 0.00899 0.12278 0.000001000.00000 115 D35 -0.09676 0.11349 0.000001000.00000 116 D36 0.01040 0.03845 0.000001000.00000 117 D37 -0.09536 0.02917 0.000001000.00000 118 D38 -0.00138 -0.01526 0.000001000.00000 119 D39 -0.10714 -0.02454 0.000001000.00000 120 D40 -0.04341 0.00866 0.000001000.00000 121 D41 -0.02551 0.01384 0.000001000.00000 122 D42 -0.01701 0.00903 0.000001000.00000 123 D43 -0.04279 -0.00101 0.000001000.00000 124 D44 -0.02489 0.00417 0.000001000.00000 125 D45 -0.01639 -0.00064 0.000001000.00000 126 D46 -0.04835 -0.00797 0.000001000.00000 127 D47 -0.03046 -0.00278 0.000001000.00000 128 D48 -0.02195 -0.00760 0.000001000.00000 129 D49 0.01033 -0.00803 0.000001000.00000 130 D50 -0.09480 -0.01113 0.000001000.00000 131 D51 0.11495 0.00605 0.000001000.00000 132 D52 0.00982 0.00295 0.000001000.00000 133 D53 0.00642 -0.10946 0.000001000.00000 134 D54 -0.01096 -0.02536 0.000001000.00000 135 D55 0.00674 0.02420 0.000001000.00000 136 D56 0.11263 -0.11110 0.000001000.00000 137 D57 0.09524 -0.02699 0.000001000.00000 138 D58 0.11295 0.02257 0.000001000.00000 139 D59 0.00949 -0.00806 0.000001000.00000 140 D60 -0.00175 -0.01429 0.000001000.00000 141 D61 -0.01382 -0.01303 0.000001000.00000 142 D62 -0.00037 0.00072 0.000001000.00000 143 D63 -0.01161 -0.00552 0.000001000.00000 144 D64 -0.02368 -0.00425 0.000001000.00000 145 D65 0.00761 0.00908 0.000001000.00000 146 D66 -0.00364 0.00285 0.000001000.00000 147 D67 -0.01570 0.00411 0.000001000.00000 148 D68 0.02659 -0.00198 0.000001000.00000 149 D69 -0.05705 0.02195 0.000001000.00000 150 D70 0.01330 -0.11128 0.000001000.00000 151 D71 0.08416 -0.02734 0.000001000.00000 152 D72 0.00052 -0.00340 0.000001000.00000 153 D73 0.07086 -0.13664 0.000001000.00000 154 D74 0.02511 0.11090 0.000001000.00000 155 D75 -0.05853 0.13484 0.000001000.00000 156 D76 0.01182 0.00160 0.000001000.00000 157 D77 0.14317 0.00630 0.000001000.00000 158 D78 0.12149 -0.00070 0.000001000.00000 159 D79 0.10938 0.02506 0.000001000.00000 160 D80 0.08770 0.01805 0.000001000.00000 161 D81 0.17535 -0.10864 0.000001000.00000 162 D82 0.15367 -0.11565 0.000001000.00000 163 D83 -0.00268 0.01412 0.000001000.00000 164 D84 0.01175 -0.06295 0.000001000.00000 165 D85 -0.06164 0.09377 0.000001000.00000 166 D86 -0.14352 0.00335 0.000001000.00000 167 D87 -0.11700 -0.00444 0.000001000.00000 168 D88 -0.11030 -0.01931 0.000001000.00000 169 D89 -0.08378 -0.02711 0.000001000.00000 170 D90 -0.18467 0.11065 0.000001000.00000 171 D91 -0.15815 0.10286 0.000001000.00000 172 D92 0.06527 -0.01812 0.000001000.00000 173 D93 0.06767 0.06088 0.000001000.00000 174 D94 0.15240 -0.09051 0.000001000.00000 175 D95 0.17895 0.03511 0.000001000.00000 176 D96 0.15928 0.04137 0.000001000.00000 177 D97 -0.17863 -0.03726 0.000001000.00000 178 D98 -0.16239 -0.03177 0.000001000.00000 179 D99 -0.04526 0.05047 0.000001000.00000 180 D100 -0.07314 -0.05405 0.000001000.00000 RFO step: Lambda0=2.231356933D-07 Lambda=-9.31633945D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01665457 RMS(Int)= 0.00028935 Iteration 2 RMS(Cart)= 0.00029821 RMS(Int)= 0.00010142 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87852 -0.00005 0.00000 -0.00032 -0.00026 2.87827 R2 2.81559 0.00027 0.00000 0.00045 0.00038 2.81597 R3 2.12849 0.00001 0.00000 -0.00054 -0.00054 2.12795 R4 2.12114 -0.00026 0.00000 0.00010 0.00016 2.12130 R5 2.81837 -0.00049 0.00000 -0.00167 -0.00172 2.81665 R6 2.12853 -0.00032 0.00000 -0.00026 -0.00026 2.12827 R7 2.12271 -0.00041 0.00000 -0.00086 -0.00082 2.12188 R8 2.63132 0.00072 0.00000 0.00106 0.00110 2.63242 R9 4.08415 -0.00006 0.00000 0.00006 0.00005 4.08420 R10 2.08379 -0.00017 0.00000 -0.00020 -0.00020 2.08359 R11 2.64047 -0.00006 0.00000 0.00010 0.00017 2.64065 R12 2.07995 0.00005 0.00000 0.00021 0.00021 2.08016 R13 2.63300 0.00000 0.00000 -0.00132 -0.00129 2.63171 R14 2.07982 -0.00002 0.00000 -0.00015 -0.00015 2.07967 R15 4.08811 -0.00012 0.00000 -0.00003 -0.00001 4.08810 R16 2.08315 -0.00005 0.00000 -0.00003 -0.00003 2.08311 R17 2.66237 -0.00026 0.00000 -0.00054 -0.00070 2.66168 R18 2.81336 0.00017 0.00000 0.00056 0.00055 2.81391 R19 2.06538 -0.00012 0.00000 0.00016 0.00006 2.06544 R20 2.81452 0.00008 0.00000 0.00004 0.00003 2.81455 R21 2.06555 -0.00003 0.00000 -0.00019 -0.00025 2.06530 R22 2.66177 0.00028 0.00000 0.00027 0.00029 2.66206 R23 2.30619 0.00034 0.00000 0.00006 0.00006 2.30626 R24 2.66249 0.00014 0.00000 0.00003 0.00005 2.66254 R25 2.30631 0.00036 0.00000 -0.00008 -0.00008 2.30623 R26 4.27895 -0.00007 0.00000 -0.05713 -0.05711 4.22184 R27 4.17322 -0.00008 0.00000 0.03669 0.03673 4.20995 A1 1.98088 0.00000 0.00000 0.00153 0.00121 1.98209 A2 1.90097 0.00012 0.00000 0.00254 0.00252 1.90349 A3 1.92133 -0.00008 0.00000 -0.00193 -0.00158 1.91975 A4 1.87294 -0.00006 0.00000 0.00138 0.00157 1.87452 A5 1.92321 0.00009 0.00000 -0.00228 -0.00240 1.92081 A6 1.85982 -0.00006 0.00000 -0.00125 -0.00132 1.85849 A7 1.98153 0.00008 0.00000 0.00084 0.00058 1.98210 A8 1.90282 0.00007 0.00000 0.00104 0.00101 1.90383 A9 1.91741 -0.00004 0.00000 0.00127 0.00160 1.91901 A10 1.87893 -0.00010 0.00000 -0.00259 -0.00241 1.87652 A11 1.92172 -0.00001 0.00000 0.00024 0.00008 1.92180 A12 1.85679 0.00001 0.00000 -0.00099 -0.00104 1.85575 A13 2.09750 0.00002 0.00000 -0.00312 -0.00314 2.09436 A14 1.65051 0.00004 0.00000 0.00412 0.00391 1.65442 A15 2.02864 -0.00009 0.00000 0.00058 0.00061 2.02925 A16 1.68763 -0.00009 0.00000 -0.00110 -0.00100 1.68663 A17 2.09135 0.00007 0.00000 0.00110 0.00111 2.09246 A18 1.71303 0.00003 0.00000 0.00075 0.00080 1.71384 A19 2.06457 -0.00007 0.00000 -0.00065 -0.00072 2.06385 A20 2.10552 0.00012 0.00000 0.00110 0.00113 2.10665 A21 2.09994 -0.00004 0.00000 -0.00001 0.00003 2.09997 A22 2.06150 -0.00002 0.00000 0.00158 0.00150 2.06300 A23 2.10079 -0.00002 0.00000 -0.00085 -0.00081 2.09998 A24 2.10786 0.00005 0.00000 -0.00068 -0.00064 2.10722 A25 2.08647 0.00004 0.00000 0.00559 0.00555 2.09202 A26 1.66403 -0.00012 0.00000 -0.00775 -0.00794 1.65609 A27 2.03238 -0.00002 0.00000 -0.00305 -0.00302 2.02936 A28 1.69052 0.00002 0.00000 -0.00187 -0.00178 1.68874 A29 2.09483 0.00000 0.00000 -0.00074 -0.00072 2.09411 A30 1.70631 0.00005 0.00000 0.00505 0.00511 1.71143 A31 1.88239 0.00009 0.00000 -0.00424 -0.00430 1.87809 A32 1.73670 -0.00013 0.00000 0.00841 0.00847 1.74516 A33 1.54662 0.00007 0.00000 -0.00075 -0.00074 1.54588 A34 1.86764 0.00010 0.00000 -0.00008 -0.00005 1.86759 A35 2.20106 -0.00013 0.00000 0.00054 0.00041 2.20147 A36 2.10565 0.00000 0.00000 -0.00188 -0.00177 2.10388 A37 1.87205 0.00001 0.00000 0.00522 0.00516 1.87721 A38 1.76227 -0.00006 0.00000 -0.01171 -0.01165 1.75061 A39 1.54219 -0.00001 0.00000 0.00345 0.00346 1.54565 A40 1.86707 0.00001 0.00000 0.00006 0.00010 1.86717 A41 2.20227 0.00004 0.00000 -0.00156 -0.00169 2.20058 A42 2.10061 -0.00002 0.00000 0.00252 0.00263 2.10324 A43 1.90269 0.00004 0.00000 0.00025 0.00022 1.90292 A44 2.35187 -0.00003 0.00000 0.00019 0.00020 2.35207 A45 2.02857 -0.00001 0.00000 -0.00041 -0.00040 2.02817 A46 1.90266 -0.00002 0.00000 0.00017 0.00014 1.90280 A47 2.35234 -0.00002 0.00000 0.00013 0.00015 2.35249 A48 2.02816 0.00004 0.00000 -0.00031 -0.00029 2.02786 A49 1.88469 -0.00014 0.00000 -0.00041 -0.00042 1.88427 A50 1.71534 0.00001 0.00000 0.02432 0.02417 1.73952 A51 1.76487 0.00009 0.00000 -0.01712 -0.01738 1.74749 A52 1.84253 -0.00005 0.00000 -0.01021 -0.01060 1.83193 A53 1.81186 -0.00011 0.00000 0.01094 0.01055 1.82241 D1 0.05653 -0.00008 0.00000 -0.04424 -0.04425 0.01228 D2 2.15099 -0.00011 0.00000 -0.04626 -0.04623 2.10476 D3 -2.10378 -0.00009 0.00000 -0.04614 -0.04600 -2.14977 D4 -2.02864 -0.00009 0.00000 -0.04873 -0.04877 -2.07741 D5 0.06582 -0.00012 0.00000 -0.05074 -0.05075 0.01507 D6 2.09424 -0.00009 0.00000 -0.05062 -0.05052 2.04372 D7 2.22134 -0.00003 0.00000 -0.04761 -0.04774 2.17361 D8 -1.96739 -0.00006 0.00000 -0.04962 -0.04972 -2.01710 D9 0.06103 -0.00004 0.00000 -0.04950 -0.04949 0.01155 D10 -0.60733 0.00005 0.00000 0.03620 0.03628 -0.57105 D11 1.15553 0.00001 0.00000 0.03054 0.03056 1.18609 D12 2.92571 0.00000 0.00000 0.03159 0.03161 2.95732 D13 1.49376 0.00016 0.00000 0.04127 0.04128 1.53504 D14 -3.02656 0.00011 0.00000 0.03562 0.03556 -2.99100 D15 -1.25638 0.00010 0.00000 0.03667 0.03661 -1.21977 D16 -2.77112 0.00009 0.00000 0.03937 0.03932 -2.73180 D17 -1.00826 0.00005 0.00000 0.03372 0.03361 -0.97465 D18 0.76192 0.00004 0.00000 0.03477 0.03466 0.79658 D19 -1.56929 -0.00003 0.00000 -0.02692 -0.02701 -1.59630 D20 0.62856 -0.00003 0.00000 -0.02798 -0.02831 0.60026 D21 2.65510 -0.00009 0.00000 -0.02821 -0.02841 2.62669 D22 0.52179 0.00001 0.00000 0.02995 0.02986 0.55164 D23 -1.23175 0.00009 0.00000 0.02933 0.02926 -1.20249 D24 -3.00177 0.00005 0.00000 0.02623 0.02621 -2.97556 D25 -1.58617 -0.00006 0.00000 0.02992 0.02990 -1.55627 D26 2.94347 0.00002 0.00000 0.02929 0.02931 2.97278 D27 1.17346 -0.00002 0.00000 0.02620 0.02625 1.19971 D28 2.67975 0.00000 0.00000 0.03241 0.03244 2.71219 D29 0.92621 0.00008 0.00000 0.03179 0.03184 0.95805 D30 -0.84380 0.00004 0.00000 0.02870 0.02879 -0.81502 D31 1.64585 -0.00003 0.00000 -0.03052 -0.03047 1.61538 D32 -0.54897 -0.00010 0.00000 -0.03267 -0.03240 -0.58136 D33 -2.58013 0.00003 0.00000 -0.02918 -0.02902 -2.60915 D34 -0.58303 -0.00001 0.00000 -0.00144 -0.00131 -0.58435 D35 2.73159 -0.00004 0.00000 -0.00435 -0.00425 2.72734 D36 1.14947 -0.00001 0.00000 0.00207 0.00200 1.15147 D37 -1.81910 -0.00005 0.00000 -0.00083 -0.00093 -1.82002 D38 2.95420 -0.00001 0.00000 0.00257 0.00262 2.95682 D39 -0.01436 -0.00005 0.00000 -0.00034 -0.00031 -0.01467 D40 1.08922 0.00000 0.00000 0.01159 0.01155 1.10077 D41 3.04079 -0.00001 0.00000 0.00857 0.00854 3.04934 D42 -1.13706 -0.00004 0.00000 0.01091 0.01099 -1.12606 D43 -1.02507 -0.00002 0.00000 0.01418 0.01420 -1.01087 D44 0.92651 -0.00003 0.00000 0.01116 0.01119 0.93770 D45 3.03184 -0.00006 0.00000 0.01351 0.01364 3.04548 D46 3.13732 -0.00008 0.00000 0.01314 0.01311 -3.13276 D47 -1.19429 -0.00009 0.00000 0.01012 0.01010 -1.18420 D48 0.91104 -0.00012 0.00000 0.01246 0.01255 0.92359 D49 0.01014 0.00000 0.00000 -0.00916 -0.00916 0.00098 D50 -2.96000 -0.00008 0.00000 -0.00941 -0.00944 -2.96944 D51 2.97927 0.00006 0.00000 -0.00615 -0.00612 2.97315 D52 0.00913 -0.00003 0.00000 -0.00640 -0.00640 0.00273 D53 0.59747 -0.00011 0.00000 -0.00790 -0.00804 0.58943 D54 -1.15023 0.00002 0.00000 0.00105 0.00112 -1.14910 D55 -2.94970 -0.00006 0.00000 -0.00357 -0.00364 -2.95334 D56 -2.71630 -0.00003 0.00000 -0.00766 -0.00777 -2.72407 D57 1.81919 0.00009 0.00000 0.00128 0.00139 1.82058 D58 0.01971 0.00002 0.00000 -0.00334 -0.00337 0.01635 D59 -1.12305 0.00006 0.00000 0.01070 0.01072 -1.11233 D60 -3.06803 -0.00002 0.00000 0.00862 0.00863 -3.05940 D61 1.10578 -0.00003 0.00000 0.01006 0.00995 1.11573 D62 0.98304 0.00009 0.00000 0.01457 0.01456 0.99759 D63 -0.96194 0.00000 0.00000 0.01250 0.01246 -0.94947 D64 -3.07131 0.00000 0.00000 0.01393 0.01378 -3.05753 D65 3.10661 0.00010 0.00000 0.01451 0.01454 3.12115 D66 1.16163 0.00001 0.00000 0.01243 0.01245 1.17408 D67 -0.94774 0.00001 0.00000 0.01387 0.01377 -0.93398 D68 0.02478 0.00008 0.00000 -0.01697 -0.01698 0.00780 D69 -1.85406 0.00013 0.00000 -0.00598 -0.00603 -1.86009 D70 1.78688 0.00008 0.00000 -0.00892 -0.00903 1.77785 D71 1.87932 0.00001 0.00000 -0.00927 -0.00922 1.87010 D72 0.00048 0.00007 0.00000 0.00173 0.00173 0.00220 D73 -2.64177 0.00002 0.00000 -0.00121 -0.00128 -2.64304 D74 -1.75098 -0.00002 0.00000 -0.01279 -0.01270 -1.76368 D75 2.65336 0.00004 0.00000 -0.00180 -0.00175 2.65162 D76 0.01112 -0.00001 0.00000 -0.00474 -0.00475 0.00637 D77 1.95213 -0.00001 0.00000 -0.00322 -0.00325 1.94888 D78 -1.19798 0.00001 0.00000 -0.00430 -0.00433 -1.20231 D79 -0.00444 -0.00009 0.00000 -0.00192 -0.00192 -0.00636 D80 3.12864 -0.00007 0.00000 -0.00301 -0.00301 3.12563 D81 -2.68949 -0.00001 0.00000 0.00060 0.00062 -2.68887 D82 0.44359 0.00001 0.00000 -0.00049 -0.00046 0.44313 D83 -0.64875 -0.00009 0.00000 -0.02108 -0.02101 -0.66976 D84 1.29241 0.00004 0.00000 -0.02688 -0.02692 1.26549 D85 -2.39817 0.00002 0.00000 -0.03028 -0.03028 -2.42845 D86 -1.95175 -0.00002 0.00000 -0.00197 -0.00196 -1.95371 D87 1.20224 -0.00004 0.00000 -0.00517 -0.00516 1.19708 D88 0.00364 -0.00003 0.00000 -0.00100 -0.00100 0.00264 D89 -3.12556 -0.00005 0.00000 -0.00420 -0.00420 -3.12976 D90 2.68079 0.00004 0.00000 0.00039 0.00038 2.68117 D91 -0.44841 0.00001 0.00000 -0.00281 -0.00282 -0.45123 D92 0.70500 -0.00013 0.00000 -0.02131 -0.02140 0.68360 D93 -1.21998 -0.00014 0.00000 -0.03018 -0.03016 -1.25014 D94 2.48111 -0.00021 0.00000 -0.03264 -0.03267 2.44844 D95 -0.00642 -0.00003 0.00000 -0.00021 -0.00021 -0.00663 D96 3.12536 -0.00001 0.00000 0.00233 0.00233 3.12769 D97 0.00672 0.00007 0.00000 0.00129 0.00129 0.00801 D98 -3.12813 0.00005 0.00000 0.00214 0.00214 -3.12599 D99 0.29616 0.00006 0.00000 0.04053 0.04067 0.33684 D100 -0.40859 0.00008 0.00000 0.04474 0.04460 -0.36400 Item Value Threshold Converged? Maximum Force 0.000718 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.088101 0.001800 NO RMS Displacement 0.016651 0.001200 NO Predicted change in Energy=-4.913686D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380687 -0.764062 -0.570818 2 6 0 2.377284 0.759016 -0.580454 3 6 0 1.306952 1.357909 0.266494 4 6 0 0.881208 0.700913 1.418709 5 6 0 0.878501 -0.696454 1.420554 6 6 0 1.302901 -1.356911 0.270278 7 6 0 -0.312339 -0.700836 -1.010566 8 6 0 -0.314839 0.707653 -1.005528 9 6 0 -1.483310 1.137638 -0.188161 10 6 0 -1.480644 -1.141299 -0.199177 11 8 0 -2.158197 -0.004776 0.284970 12 8 0 -1.953681 -2.222868 0.110391 13 8 0 -1.957434 2.215328 0.133103 14 1 0 3.365090 -1.127046 -0.161899 15 1 0 2.308426 -1.154688 -1.620719 16 1 0 3.366087 1.131874 -0.191047 17 1 0 2.291118 1.135298 -1.634866 18 1 0 1.157852 2.445875 0.167486 19 1 0 0.407973 1.258612 2.241344 20 1 0 0.400986 -1.250020 2.243158 21 1 0 1.147856 -2.443682 0.170099 22 1 0 0.089362 -1.341826 -1.799478 23 1 0 0.079787 1.354867 -1.792822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523112 0.000000 3 C 2.521261 1.490505 0.000000 4 C 2.890122 2.497653 1.393018 0.000000 5 C 2.495334 2.892884 2.394959 1.397370 0.000000 6 C 1.490146 2.520951 2.714825 2.394026 1.392643 7 C 2.729426 3.090346 2.914003 3.048087 2.707114 8 C 3.101737 2.725959 2.161268 2.703239 3.046547 9 C 4.323582 3.898902 2.835629 2.892008 3.395587 10 C 3.897474 4.317427 3.772741 3.404357 2.896029 11 O 4.680850 4.680056 3.723507 3.319842 3.315043 12 O 4.623733 5.303410 4.845416 4.277474 3.473863 13 O 5.309573 4.628152 3.377747 3.464697 4.263629 14 H 1.126065 2.169834 3.254913 3.465462 2.978706 15 H 1.122543 2.179256 3.298131 3.836447 3.391755 16 H 2.170210 1.126229 2.121433 2.991934 3.482546 17 H 2.178943 1.122853 2.152512 3.391292 3.832283 18 H 3.513419 2.211769 1.102590 2.164944 3.394473 19 H 3.986359 3.477115 2.172108 1.100776 2.171952 20 H 3.474742 3.989331 3.395477 2.171743 1.100515 21 H 2.211324 3.511709 3.806139 3.393907 2.165409 22 H 2.663378 3.336786 3.611001 3.893139 3.377551 23 H 3.358168 2.665214 2.397233 3.373998 3.895080 6 7 8 9 10 6 C 0.000000 7 C 2.163330 0.000000 8 C 2.916708 1.408499 0.000000 9 C 3.767746 2.329701 1.489396 0.000000 10 C 2.831077 1.489059 2.329791 2.278965 0.000000 11 O 3.715870 2.360107 2.360277 1.408700 1.408958 12 O 3.373539 2.503424 3.538224 3.406374 1.220405 13 O 4.838336 3.538125 2.503534 1.220418 3.406565 14 H 2.119490 3.798076 4.197584 5.351305 4.845899 15 H 2.151242 2.728860 3.275407 4.656634 4.046975 16 H 3.265518 4.190615 3.793753 4.849402 5.353334 17 H 3.288959 3.246402 2.714766 4.042185 4.633604 18 H 3.806939 3.667568 2.562459 2.968788 4.468100 19 H 3.395138 3.864350 3.371674 3.081246 3.909295 20 H 2.171896 3.375967 3.859902 3.893943 3.085020 21 H 1.102336 2.561963 3.667763 4.458390 2.956616 22 H 2.399331 1.092984 2.234748 3.349236 2.250798 23 H 3.620239 2.234189 1.092909 2.250644 3.347461 11 12 13 14 15 11 O 0.000000 12 O 2.234332 0.000000 13 O 2.234330 4.438256 0.000000 14 H 5.653838 5.437306 6.291880 0.000000 15 H 4.990458 4.722637 5.712308 1.801516 0.000000 16 H 5.660061 6.296435 5.442318 2.259108 2.896718 17 H 4.978146 5.686960 4.726771 2.905384 2.290096 18 H 4.125006 5.610887 3.123994 4.212619 4.181573 19 H 3.465368 4.715832 3.309854 4.495718 4.934700 20 H 3.454642 3.322586 4.692879 3.819075 4.310099 21 H 4.109921 3.109961 5.599158 2.599977 2.493082 22 H 3.344271 2.932211 4.536253 3.668540 2.234103 23 H 3.342817 4.534027 2.932550 4.428659 3.360702 16 17 18 19 20 16 H 0.000000 17 H 1.800051 0.000000 18 H 2.594504 2.500075 0.000000 19 H 3.831844 4.311200 2.504555 0.000000 20 H 4.515595 4.929646 4.305914 2.508642 0.000000 21 H 4.223219 4.168219 4.889568 4.306328 2.506036 22 H 4.409441 3.318278 4.399693 4.815810 4.055667 23 H 3.662673 2.227811 2.489042 4.048637 4.814326 21 22 23 21 H 0.000000 22 H 2.492735 0.000000 23 H 4.407131 2.696719 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403093 0.767433 -0.508422 2 6 0 -2.401193 -0.755592 -0.524577 3 6 0 -1.307939 -1.358808 0.289384 4 6 0 -0.849415 -0.706997 1.431924 5 6 0 -0.845529 0.690347 1.439588 6 6 0 -1.301590 1.355968 0.304506 7 6 0 0.276442 0.704218 -1.024038 8 6 0 0.277945 -0.704281 -1.025015 9 6 0 1.468603 -1.138533 -0.242673 10 6 0 1.467469 1.140432 -0.243994 11 8 0 2.157458 0.001399 0.216096 12 8 0 1.949902 2.220352 0.056702 13 8 0 1.950708 -2.217902 0.060573 14 1 0 -3.375308 1.129358 -0.070438 15 1 0 -2.360084 1.162458 -1.558284 16 1 0 -3.378949 -1.129417 -0.109077 17 1 0 -2.345031 -1.127459 -1.582574 18 1 0 -1.162563 -2.446447 0.181630 19 1 0 -0.353672 -1.268505 2.238556 20 1 0 -0.344611 1.240091 2.250758 21 1 0 -1.148548 2.443047 0.204591 22 1 0 -0.146779 1.348824 -1.798622 23 1 0 -0.139198 -1.347879 -1.803617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582976 0.8574404 0.6505296 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 468.5890792036 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000966 -0.000328 0.002999 Ang= 0.36 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) = -0.514992463856E-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 0.000058198 0.000153083 -0.000258967 2 6 0.000228350 0.000036655 -0.000215112 3 6 -0.000007921 0.000062282 0.000130544 4 6 0.000045831 -0.000001033 0.000133032 5 6 -0.000349324 0.000294497 0.000148977 6 6 0.000017314 -0.000253040 0.000010640 7 6 0.000015598 -0.000046548 -0.000097363 8 6 -0.000068980 -0.000100690 -0.000179875 9 6 0.000191945 -0.000044419 -0.000060558 10 6 0.000159099 0.000152536 0.000014358 11 8 -0.000009739 -0.000040589 0.000075639 12 8 -0.000110554 -0.000382214 0.000039810 13 8 -0.000134562 0.000342342 0.000014943 14 1 0.000091006 -0.000031564 -0.000071312 15 1 0.000071496 0.000140502 0.000052249 16 1 -0.000098239 -0.000065477 0.000100587 17 1 -0.000097898 -0.000092797 0.000218491 18 1 -0.000016358 -0.000147143 -0.000141750 19 1 0.000075432 -0.000050112 -0.000033568 20 1 0.000032858 -0.000032155 0.000119592 21 1 -0.000035410 -0.000026620 -0.000032680 22 1 -0.000060917 0.000019021 0.000033067 23 1 0.000002776 0.000113483 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382214 RMS 0.000132090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391681 RMS 0.000070585 Search for a saddle point. Step number 48 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 8 9 11 12 13 14 15 19 20 21 22 23 24 25 27 28 29 32 33 34 35 37 38 39 40 45 47 48 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 0 Eigenvalues --- -0.06057 0.00085 0.00236 0.00635 0.00816 Eigenvalues --- 0.00955 0.01605 0.01677 0.01784 0.01996 Eigenvalues --- 0.02060 0.02140 0.02744 0.03193 0.03297 Eigenvalues --- 0.03450 0.03791 0.03877 0.04305 0.04451 Eigenvalues --- 0.04699 0.05461 0.06088 0.06534 0.06933 Eigenvalues --- 0.07107 0.07297 0.07815 0.08345 0.09041 Eigenvalues --- 0.09106 0.10828 0.11311 0.14087 0.15723 Eigenvalues --- 0.15852 0.17773 0.21074 0.21892 0.24297 Eigenvalues --- 0.24993 0.29792 0.30403 0.30594 0.31047 Eigenvalues --- 0.32147 0.32613 0.32766 0.32887 0.33370 Eigenvalues --- 0.33516 0.34258 0.34786 0.35661 0.38613 Eigenvalues --- 0.40031 0.44640 0.44728 0.50586 0.59327 Eigenvalues --- 0.65663 0.99598 1.080791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D75 D73 R17 1 0.54613 0.53834 0.13531 -0.13513 -0.12812 R13 D34 R8 D82 R11 1 -0.12518 0.12176 -0.11921 -0.11812 0.11544 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.08046 0.00136 -0.00002 -0.06057 2 R2 -0.05238 -0.02246 0.00006 0.00085 3 R3 0.06510 0.00557 0.00001 0.00236 4 R4 0.06295 0.00535 0.00005 0.00635 5 R5 -0.05195 -0.02700 0.00007 0.00816 6 R6 0.06548 0.00476 0.00007 0.00955 7 R7 0.06345 0.00518 0.00008 0.01605 8 R8 0.01624 -0.11921 0.00004 0.01677 9 R9 -0.32646 0.53834 -0.00006 0.01784 10 R10 0.03740 -0.00241 -0.00012 0.01996 11 R11 -0.02281 0.11544 0.00008 0.02060 12 R12 0.03234 0.00350 -0.00003 0.02140 13 R13 0.01574 -0.12518 0.00001 0.02744 14 R14 0.03176 0.00251 -0.00004 0.03193 15 R15 -0.32268 0.54613 -0.00006 0.03297 16 R16 0.03684 -0.00243 0.00001 0.03450 17 R17 0.04969 -0.12812 0.00001 0.03791 18 R18 0.02451 0.00558 -0.00009 0.03877 19 R19 0.02992 -0.00520 0.00002 0.04305 20 R20 0.02521 0.00639 0.00004 0.04451 21 R21 0.02990 -0.00495 0.00010 0.04699 22 R22 0.02132 -0.00221 0.00002 0.05461 23 R23 0.04380 -0.00362 0.00006 0.06088 24 R24 0.02180 -0.00185 -0.00002 0.06534 25 R25 0.04377 -0.00388 -0.00005 0.06933 26 R26 -0.24618 0.03986 -0.00006 0.07107 27 R27 -0.25714 0.03387 0.00003 0.07297 28 A1 0.01353 0.01810 0.00009 0.07815 29 A2 -0.00462 -0.01108 0.00001 0.08345 30 A3 -0.02476 -0.00018 0.00004 0.09041 31 A4 0.01094 -0.02167 -0.00005 0.09106 32 A5 -0.01192 0.00916 0.00000 0.10828 33 A6 0.01835 0.00409 -0.00001 0.11311 34 A7 0.01403 0.01852 0.00005 0.14087 35 A8 -0.00436 -0.01196 0.00000 0.15723 36 A9 -0.02560 0.00171 0.00002 0.15852 37 A10 0.01289 -0.02394 -0.00011 0.17773 38 A11 -0.01107 0.01039 -0.00007 0.21074 39 A12 0.01537 0.00348 -0.00011 0.21892 40 A13 -0.00062 0.02577 -0.00029 0.24297 41 A14 0.02285 -0.06164 0.00002 0.24993 42 A15 -0.00891 0.00211 0.00008 0.29792 43 A16 -0.03984 -0.02913 -0.00006 0.30403 44 A17 0.01476 0.02059 -0.00004 0.30594 45 A18 0.00456 -0.03482 0.00000 0.31047 46 A19 -0.00899 0.01629 0.00022 0.32147 47 A20 0.01008 0.01587 -0.00003 0.32613 48 A21 0.01600 -0.03007 -0.00012 0.32766 49 A22 -0.00961 0.01660 0.00001 0.32887 50 A23 0.01594 -0.03080 0.00008 0.33370 51 A24 0.01060 0.01506 -0.00008 0.33516 52 A25 -0.00318 0.02482 0.00004 0.34258 53 A26 0.02443 -0.06210 0.00010 0.34786 54 A27 -0.00858 0.00123 -0.00016 0.35661 55 A28 -0.03721 -0.02953 -0.00004 0.38613 56 A29 0.01642 0.02160 -0.00023 0.40031 57 A30 0.00175 -0.03142 -0.00028 0.44640 58 A31 0.01265 -0.01412 0.00009 0.44728 59 A32 0.06121 -0.02304 0.00024 0.50586 60 A33 -0.00416 -0.08727 -0.00010 0.59327 61 A34 -0.01415 0.01873 0.00017 0.65663 62 A35 -0.02456 0.02941 0.00003 0.99598 63 A36 0.00756 0.01628 0.00056 1.08079 64 A37 0.01184 -0.01753 0.000001000.00000 65 A38 0.06713 -0.02245 0.000001000.00000 66 A39 -0.00454 -0.08216 0.000001000.00000 67 A40 -0.01492 0.01812 0.000001000.00000 68 A41 -0.02557 0.03088 0.000001000.00000 69 A42 0.00691 0.01453 0.000001000.00000 70 A43 0.03104 -0.01115 0.000001000.00000 71 A44 0.08763 0.00966 0.000001000.00000 72 A45 -0.11883 0.00151 0.000001000.00000 73 A46 0.03088 -0.01122 0.000001000.00000 74 A47 0.08809 0.01030 0.000001000.00000 75 A48 -0.11914 0.00085 0.000001000.00000 76 A49 -0.03123 -0.01417 0.000001000.00000 77 A50 -0.03418 0.06061 0.000001000.00000 78 A51 -0.02649 0.06308 0.000001000.00000 79 A52 0.02258 0.06495 0.000001000.00000 80 A53 0.01218 0.06085 0.000001000.00000 81 D1 0.01318 0.00147 0.000001000.00000 82 D2 0.03560 -0.02529 0.000001000.00000 83 D3 0.03715 -0.02700 0.000001000.00000 84 D4 -0.00622 0.02500 0.000001000.00000 85 D5 0.01620 -0.00176 0.000001000.00000 86 D6 0.01776 -0.00347 0.000001000.00000 87 D7 -0.01163 0.02658 0.000001000.00000 88 D8 0.01079 -0.00018 0.000001000.00000 89 D9 0.01235 -0.00190 0.000001000.00000 90 D10 -0.00843 0.10773 0.000001000.00000 91 D11 -0.03790 0.04075 0.000001000.00000 92 D12 -0.02480 -0.02691 0.000001000.00000 93 D13 0.00178 0.09007 0.000001000.00000 94 D14 -0.02770 0.02309 0.000001000.00000 95 D15 -0.01460 -0.04457 0.000001000.00000 96 D16 0.02337 0.08769 0.000001000.00000 97 D17 -0.00611 0.02070 0.000001000.00000 98 D18 0.00699 -0.04696 0.000001000.00000 99 D19 -0.02824 0.03077 0.000001000.00000 100 D20 -0.03706 0.06036 0.000001000.00000 101 D21 -0.02010 0.04170 0.000001000.00000 102 D22 -0.01227 -0.11362 0.000001000.00000 103 D23 0.02072 -0.04733 0.000001000.00000 104 D24 0.00532 0.02375 0.000001000.00000 105 D25 -0.02454 -0.09354 0.000001000.00000 106 D26 0.00844 -0.02725 0.000001000.00000 107 D27 -0.00695 0.04383 0.000001000.00000 108 D28 -0.04415 -0.08981 0.000001000.00000 109 D29 -0.01117 -0.02352 0.000001000.00000 110 D30 -0.02656 0.04756 0.000001000.00000 111 D31 0.04899 -0.02601 0.000001000.00000 112 D32 0.05719 -0.05836 0.000001000.00000 113 D33 0.03911 -0.03732 0.000001000.00000 114 D34 0.01228 0.12176 0.000001000.00000 115 D35 -0.10269 0.11088 0.000001000.00000 116 D36 0.01489 0.03728 0.000001000.00000 117 D37 -0.10008 0.02640 0.000001000.00000 118 D38 -0.00058 -0.01659 0.000001000.00000 119 D39 -0.11555 -0.02748 0.000001000.00000 120 D40 -0.03339 0.01143 0.000001000.00000 121 D41 -0.01827 0.01642 0.000001000.00000 122 D42 -0.00682 0.01331 0.000001000.00000 123 D43 -0.03033 0.00149 0.000001000.00000 124 D44 -0.01521 0.00647 0.000001000.00000 125 D45 -0.00375 0.00337 0.000001000.00000 126 D46 -0.03705 -0.00499 0.000001000.00000 127 D47 -0.02192 0.00000 0.000001000.00000 128 D48 -0.01047 -0.00311 0.000001000.00000 129 D49 0.00071 -0.00652 0.000001000.00000 130 D50 -0.11084 -0.01376 0.000001000.00000 131 D51 0.11463 0.00894 0.000001000.00000 132 D52 0.00308 0.00170 0.000001000.00000 133 D53 -0.00646 -0.11123 0.000001000.00000 134 D54 -0.01201 -0.02597 0.000001000.00000 135 D55 0.00478 0.02396 0.000001000.00000 136 D56 0.10611 -0.10864 0.000001000.00000 137 D57 0.10055 -0.02337 0.000001000.00000 138 D58 0.11735 0.02655 0.000001000.00000 139 D59 0.02147 -0.00616 0.000001000.00000 140 D60 0.00784 -0.01276 0.000001000.00000 141 D61 -0.00371 -0.01099 0.000001000.00000 142 D62 0.01650 0.00240 0.000001000.00000 143 D63 0.00287 -0.00420 0.000001000.00000 144 D64 -0.00868 -0.00243 0.000001000.00000 145 D65 0.02498 0.01058 0.000001000.00000 146 D66 0.01135 0.00397 0.000001000.00000 147 D67 -0.00020 0.00575 0.000001000.00000 148 D68 0.00851 -0.00282 0.000001000.00000 149 D69 -0.06584 0.02211 0.000001000.00000 150 D70 0.00004 -0.11120 0.000001000.00000 151 D71 0.07682 -0.02675 0.000001000.00000 152 D72 0.00247 -0.00181 0.000001000.00000 153 D73 0.06835 -0.13513 0.000001000.00000 154 D74 0.01539 0.11037 0.000001000.00000 155 D75 -0.05896 0.13531 0.000001000.00000 156 D76 0.00692 0.00199 0.000001000.00000 157 D77 0.14889 0.00532 0.000001000.00000 158 D78 0.12432 -0.00463 0.000001000.00000 159 D79 0.11497 0.02410 0.000001000.00000 160 D80 0.09039 0.01416 0.000001000.00000 161 D81 0.18268 -0.10817 0.000001000.00000 162 D82 0.15810 -0.11812 0.000001000.00000 163 D83 -0.02971 0.01498 0.000001000.00000 164 D84 -0.02313 -0.06283 0.000001000.00000 165 D85 -0.09916 0.09240 0.000001000.00000 166 D86 -0.15450 0.00138 0.000001000.00000 167 D87 -0.13022 -0.00331 0.000001000.00000 168 D88 -0.11926 -0.02103 0.000001000.00000 169 D89 -0.09498 -0.02573 0.000001000.00000 170 D90 -0.19133 0.10883 0.000001000.00000 171 D91 -0.16705 0.10414 0.000001000.00000 172 D92 0.04508 -0.01791 0.000001000.00000 173 D93 0.04002 0.05976 0.000001000.00000 174 D94 0.12115 -0.09165 0.000001000.00000 175 D95 0.19138 0.03621 0.000001000.00000 176 D96 0.17323 0.03999 0.000001000.00000 177 D97 -0.18978 -0.03742 0.000001000.00000 178 D98 -0.17145 -0.02963 0.000001000.00000 179 D99 0.00141 0.05270 0.000001000.00000 180 D100 -0.02991 -0.05125 0.000001000.00000 RFO step: Lambda0=7.098858064D-09 Lambda=-1.08935247D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00590445 RMS(Int)= 0.00002796 Iteration 2 RMS(Cart)= 0.00003191 RMS(Int)= 0.00000862 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87827 -0.00015 0.00000 -0.00033 -0.00033 2.87793 R2 2.81597 0.00026 0.00000 0.00085 0.00085 2.81682 R3 2.12795 0.00006 0.00000 0.00019 0.00019 2.12815 R4 2.12130 -0.00010 0.00000 -0.00019 -0.00019 2.12111 R5 2.81665 0.00002 0.00000 -0.00007 -0.00008 2.81657 R6 2.12827 -0.00007 0.00000 -0.00011 -0.00011 2.12816 R7 2.12188 -0.00018 0.00000 -0.00063 -0.00063 2.12125 R8 2.63242 0.00008 0.00000 -0.00010 -0.00010 2.63233 R9 4.08420 0.00007 0.00000 0.00161 0.00161 4.08581 R10 2.08359 -0.00013 0.00000 -0.00043 -0.00043 2.08316 R11 2.64065 -0.00007 0.00000 -0.00008 -0.00007 2.64058 R12 2.08016 -0.00008 0.00000 -0.00029 -0.00029 2.07987 R13 2.63171 0.00037 0.00000 0.00067 0.00067 2.63239 R14 2.07967 0.00009 0.00000 0.00026 0.00026 2.07993 R15 4.08810 -0.00002 0.00000 -0.00109 -0.00109 4.08701 R16 2.08311 0.00003 0.00000 0.00005 0.00005 2.08317 R17 2.66168 0.00006 0.00000 -0.00005 -0.00006 2.66161 R18 2.81391 0.00002 0.00000 0.00011 0.00011 2.81403 R19 2.06544 -0.00004 0.00000 -0.00020 -0.00020 2.06524 R20 2.81455 0.00000 0.00000 -0.00040 -0.00040 2.81415 R21 2.06530 0.00002 0.00000 -0.00003 -0.00004 2.06526 R22 2.66206 0.00019 0.00000 0.00049 0.00049 2.66255 R23 2.30626 0.00036 0.00000 0.00039 0.00039 2.30664 R24 2.66254 0.00014 0.00000 0.00016 0.00016 2.66271 R25 2.30623 0.00039 0.00000 0.00038 0.00038 2.30661 R26 4.22184 0.00008 0.00000 -0.00241 -0.00240 4.21944 R27 4.20995 -0.00002 0.00000 0.00753 0.00753 4.21748 A1 1.98209 -0.00004 0.00000 0.00002 0.00000 1.98208 A2 1.90349 0.00000 0.00000 0.00025 0.00025 1.90374 A3 1.91975 -0.00001 0.00000 -0.00094 -0.00093 1.91882 A4 1.87452 0.00004 0.00000 0.00094 0.00095 1.87547 A5 1.92081 0.00003 0.00000 0.00058 0.00057 1.92138 A6 1.85849 -0.00002 0.00000 -0.00086 -0.00085 1.85764 A7 1.98210 0.00006 0.00000 -0.00011 -0.00013 1.98197 A8 1.90383 -0.00002 0.00000 0.00001 0.00001 1.90384 A9 1.91901 -0.00004 0.00000 -0.00015 -0.00013 1.91888 A10 1.87652 -0.00004 0.00000 -0.00087 -0.00086 1.87566 A11 1.92180 -0.00003 0.00000 -0.00022 -0.00023 1.92157 A12 1.85575 0.00006 0.00000 0.00144 0.00144 1.85719 A13 2.09436 0.00004 0.00000 -0.00128 -0.00129 2.09307 A14 1.65442 -0.00002 0.00000 0.00087 0.00085 1.65527 A15 2.02925 -0.00005 0.00000 -0.00006 -0.00006 2.02919 A16 1.68663 0.00005 0.00000 0.00183 0.00184 1.68847 A17 2.09246 0.00002 0.00000 0.00108 0.00108 2.09354 A18 1.71384 -0.00004 0.00000 -0.00212 -0.00211 1.71173 A19 2.06385 0.00002 0.00000 -0.00052 -0.00053 2.06332 A20 2.10665 0.00001 0.00000 0.00040 0.00041 2.10706 A21 2.09997 -0.00003 0.00000 0.00017 0.00017 2.10014 A22 2.06300 -0.00007 0.00000 0.00024 0.00024 2.06323 A23 2.09998 0.00001 0.00000 0.00016 0.00016 2.10015 A24 2.10722 0.00007 0.00000 0.00003 0.00003 2.10725 A25 2.09202 -0.00001 0.00000 0.00110 0.00110 2.09312 A26 1.65609 -0.00004 0.00000 -0.00070 -0.00073 1.65536 A27 2.02936 0.00000 0.00000 -0.00026 -0.00025 2.02911 A28 1.68874 0.00002 0.00000 -0.00064 -0.00063 1.68811 A29 2.09411 0.00002 0.00000 -0.00026 -0.00026 2.09385 A30 1.71143 -0.00002 0.00000 -0.00014 -0.00013 1.71129 A31 1.87809 0.00002 0.00000 -0.00094 -0.00095 1.87714 A32 1.74516 -0.00007 0.00000 0.00090 0.00091 1.74608 A33 1.54588 0.00002 0.00000 0.00074 0.00074 1.54662 A34 1.86759 0.00005 0.00000 -0.00003 -0.00003 1.86756 A35 2.20147 -0.00005 0.00000 0.00027 0.00027 2.20174 A36 2.10388 0.00001 0.00000 -0.00062 -0.00061 2.10327 A37 1.87721 -0.00004 0.00000 0.00085 0.00083 1.87804 A38 1.75061 -0.00004 0.00000 -0.00484 -0.00483 1.74578 A39 1.54565 0.00003 0.00000 0.00096 0.00096 1.54661 A40 1.86717 0.00006 0.00000 0.00041 0.00041 1.86757 A41 2.20058 0.00001 0.00000 0.00090 0.00090 2.20148 A42 2.10324 -0.00005 0.00000 -0.00003 -0.00003 2.10321 A43 1.90292 -0.00008 0.00000 -0.00037 -0.00038 1.90254 A44 2.35207 -0.00002 0.00000 -0.00002 -0.00002 2.35204 A45 2.02817 0.00011 0.00000 0.00039 0.00039 2.02856 A46 1.90280 -0.00007 0.00000 -0.00024 -0.00024 1.90256 A47 2.35249 -0.00005 0.00000 -0.00032 -0.00032 2.35217 A48 2.02786 0.00012 0.00000 0.00056 0.00056 2.02842 A49 1.88427 0.00005 0.00000 0.00022 0.00022 1.88449 A50 1.73952 0.00000 0.00000 0.00457 0.00453 1.74405 A51 1.74749 0.00011 0.00000 -0.00364 -0.00367 1.74383 A52 1.83193 0.00000 0.00000 -0.00649 -0.00653 1.82540 A53 1.82241 -0.00007 0.00000 0.00361 0.00358 1.82599 D1 0.01228 -0.00002 0.00000 -0.01225 -0.01225 0.00003 D2 2.10476 -0.00003 0.00000 -0.01342 -0.01342 2.09134 D3 -2.14977 0.00001 0.00000 -0.01177 -0.01176 -2.16153 D4 -2.07741 -0.00004 0.00000 -0.01363 -0.01363 -2.09104 D5 0.01507 -0.00006 0.00000 -0.01480 -0.01480 0.00027 D6 2.04372 -0.00002 0.00000 -0.01314 -0.01314 2.03058 D7 2.17361 -0.00001 0.00000 -0.01221 -0.01222 2.16138 D8 -2.01710 -0.00002 0.00000 -0.01338 -0.01339 -2.03049 D9 0.01155 0.00002 0.00000 -0.01172 -0.01173 -0.00018 D10 -0.57105 0.00003 0.00000 0.00918 0.00919 -0.56186 D11 1.18609 0.00003 0.00000 0.00823 0.00823 1.19433 D12 2.95732 -0.00001 0.00000 0.00766 0.00766 2.96498 D13 1.53504 0.00003 0.00000 0.01016 0.01016 1.54520 D14 -2.99100 0.00003 0.00000 0.00921 0.00921 -2.98179 D15 -1.21977 -0.00001 0.00000 0.00864 0.00863 -1.21114 D16 -2.73180 0.00005 0.00000 0.00997 0.00997 -2.72182 D17 -0.97465 0.00004 0.00000 0.00901 0.00902 -0.96563 D18 0.79658 0.00000 0.00000 0.00845 0.00845 0.80502 D19 -1.59630 -0.00002 0.00000 -0.01005 -0.01005 -1.60635 D20 0.60026 -0.00005 0.00000 -0.01030 -0.01031 0.58994 D21 2.62669 0.00000 0.00000 -0.00937 -0.00938 2.61732 D22 0.55164 0.00005 0.00000 0.01049 0.01049 0.56213 D23 -1.20249 -0.00001 0.00000 0.00807 0.00807 -1.19442 D24 -2.97556 0.00005 0.00000 0.01002 0.01002 -2.96553 D25 -1.55627 0.00005 0.00000 0.01115 0.01115 -1.54512 D26 2.97278 0.00000 0.00000 0.00873 0.00873 2.98151 D27 1.19971 0.00006 0.00000 0.01069 0.01069 1.21040 D28 2.71219 0.00002 0.00000 0.01004 0.01004 2.72223 D29 0.95805 -0.00004 0.00000 0.00762 0.00762 0.96567 D30 -0.81502 0.00003 0.00000 0.00957 0.00958 -0.80544 D31 1.61538 0.00003 0.00000 -0.00916 -0.00917 1.60622 D32 -0.58136 0.00000 0.00000 -0.00875 -0.00874 -0.59010 D33 -2.60915 0.00003 0.00000 -0.00841 -0.00841 -2.61756 D34 -0.58435 -0.00004 0.00000 -0.00374 -0.00373 -0.58807 D35 2.72734 -0.00004 0.00000 -0.00410 -0.00409 2.72325 D36 1.15147 -0.00003 0.00000 -0.00188 -0.00189 1.14958 D37 -1.82002 -0.00002 0.00000 -0.00225 -0.00226 -1.82228 D38 2.95682 -0.00003 0.00000 -0.00297 -0.00297 2.95385 D39 -0.01467 -0.00003 0.00000 -0.00334 -0.00333 -0.01801 D40 1.10077 0.00001 0.00000 0.00620 0.00620 1.10697 D41 3.04934 0.00005 0.00000 0.00492 0.00492 3.05426 D42 -1.12606 0.00000 0.00000 0.00469 0.00470 -1.12137 D43 -1.01087 -0.00003 0.00000 0.00704 0.00704 -1.00383 D44 0.93770 0.00001 0.00000 0.00576 0.00577 0.94346 D45 3.04548 -0.00005 0.00000 0.00553 0.00554 3.05102 D46 -3.13276 -0.00005 0.00000 0.00596 0.00596 -3.12680 D47 -1.18420 -0.00001 0.00000 0.00468 0.00468 -1.17951 D48 0.92359 -0.00007 0.00000 0.00445 0.00446 0.92805 D49 0.00098 0.00003 0.00000 -0.00033 -0.00033 0.00065 D50 -2.96944 -0.00003 0.00000 -0.00317 -0.00317 -2.97261 D51 2.97315 0.00003 0.00000 0.00006 0.00006 2.97321 D52 0.00273 -0.00003 0.00000 -0.00278 -0.00278 -0.00005 D53 0.58943 -0.00005 0.00000 -0.00239 -0.00240 0.58703 D54 -1.14910 -0.00001 0.00000 -0.00142 -0.00141 -1.15051 D55 -2.95334 -0.00001 0.00000 -0.00080 -0.00080 -2.95413 D56 -2.72407 0.00000 0.00000 0.00048 0.00047 -2.72360 D57 1.82058 0.00004 0.00000 0.00145 0.00146 1.82204 D58 0.01635 0.00005 0.00000 0.00207 0.00207 0.01842 D59 -1.11233 0.00001 0.00000 0.00599 0.00600 -1.10633 D60 -3.05940 -0.00002 0.00000 0.00595 0.00595 -3.05345 D61 1.11573 -0.00003 0.00000 0.00636 0.00636 1.12209 D62 0.99759 0.00000 0.00000 0.00688 0.00687 1.00447 D63 -0.94947 -0.00004 0.00000 0.00683 0.00683 -0.94265 D64 -3.05753 -0.00004 0.00000 0.00725 0.00724 -3.05029 D65 3.12115 0.00002 0.00000 0.00642 0.00642 3.12757 D66 1.17408 -0.00001 0.00000 0.00638 0.00638 1.18046 D67 -0.93398 -0.00002 0.00000 0.00679 0.00679 -0.92719 D68 0.00780 0.00000 0.00000 -0.00808 -0.00808 -0.00028 D69 -1.86009 0.00003 0.00000 -0.00314 -0.00315 -1.86324 D70 1.77785 0.00001 0.00000 -0.00570 -0.00571 1.77214 D71 1.87010 -0.00005 0.00000 -0.00746 -0.00746 1.86264 D72 0.00220 -0.00002 0.00000 -0.00253 -0.00252 -0.00032 D73 -2.64304 -0.00003 0.00000 -0.00508 -0.00509 -2.64813 D74 -1.76368 -0.00002 0.00000 -0.00843 -0.00842 -1.77209 D75 2.65162 0.00001 0.00000 -0.00349 -0.00349 2.64813 D76 0.00637 -0.00001 0.00000 -0.00605 -0.00605 0.00032 D77 1.94888 0.00002 0.00000 0.00013 0.00012 1.94900 D78 -1.20231 0.00000 0.00000 -0.00040 -0.00040 -1.20271 D79 -0.00636 0.00001 0.00000 0.00080 0.00080 -0.00556 D80 3.12563 -0.00001 0.00000 0.00027 0.00028 3.12591 D81 -2.68887 0.00001 0.00000 0.00142 0.00141 -2.68746 D82 0.44313 -0.00001 0.00000 0.00089 0.00089 0.44401 D83 -0.66976 -0.00006 0.00000 -0.00738 -0.00736 -0.67712 D84 1.26549 -0.00002 0.00000 -0.00793 -0.00793 1.25757 D85 -2.42845 0.00001 0.00000 -0.00883 -0.00881 -2.43727 D86 -1.95371 0.00005 0.00000 0.00437 0.00438 -1.94933 D87 1.19708 0.00004 0.00000 0.00518 0.00519 1.20227 D88 0.00264 0.00002 0.00000 0.00347 0.00347 0.00611 D89 -3.12976 0.00001 0.00000 0.00428 0.00428 -3.12548 D90 2.68117 0.00005 0.00000 0.00617 0.00616 2.68733 D91 -0.45123 0.00005 0.00000 0.00698 0.00698 -0.44426 D92 0.68360 -0.00002 0.00000 -0.00665 -0.00665 0.67695 D93 -1.25014 0.00000 0.00000 -0.00868 -0.00867 -1.25881 D94 2.44844 -0.00005 0.00000 -0.01171 -0.01171 2.43673 D95 -0.00663 -0.00001 0.00000 -0.00296 -0.00296 -0.00959 D96 3.12769 -0.00001 0.00000 -0.00361 -0.00360 3.12409 D97 0.00801 0.00000 0.00000 0.00138 0.00138 0.00939 D98 -3.12599 0.00002 0.00000 0.00181 0.00180 -3.12419 D99 0.33684 0.00004 0.00000 0.01477 0.01477 0.35161 D100 -0.36400 0.00001 0.00000 0.01293 0.01293 -0.35107 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.028249 0.001800 NO RMS Displacement 0.005905 0.001200 NO Predicted change in Energy=-5.474332D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.379105 -0.761292 -0.575005 2 6 0 2.378730 0.761644 -0.575533 3 6 0 1.303828 1.357387 0.267770 4 6 0 0.879014 0.699064 1.419507 5 6 0 0.878922 -0.698271 1.419891 6 6 0 1.304429 -1.357189 0.268710 7 6 0 -0.313901 -0.704862 -1.009167 8 6 0 -0.313543 0.703603 -1.009504 9 6 0 -1.480613 1.139593 -0.193703 10 6 0 -1.480883 -1.139835 -0.192816 11 8 0 -2.155193 0.000197 0.287848 12 8 0 -1.954922 -2.219602 0.122260 13 8 0 -1.954303 2.219837 0.120323 14 1 0 3.365557 -1.128976 -0.175041 15 1 0 2.300303 -1.144475 -1.627070 16 1 0 3.365083 1.130193 -0.176099 17 1 0 2.299926 1.144142 -1.627925 18 1 0 1.150924 2.444439 0.167083 19 1 0 0.405031 1.255103 2.242627 20 1 0 0.404897 -1.253810 2.243364 21 1 0 1.151862 -2.444312 0.168239 22 1 0 0.083432 -1.349847 -1.796890 23 1 0 0.083943 1.347786 -1.797819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522936 0.000000 3 C 2.520971 1.490464 0.000000 4 C 2.891538 2.496648 1.392967 0.000000 5 C 2.496824 2.891798 2.394507 1.397334 0.000000 6 C 1.490596 2.521175 2.714576 2.394470 1.392999 7 C 2.728362 3.096602 2.915560 3.048362 2.706140 8 C 3.095975 2.727643 2.162117 2.705976 3.047816 9 C 4.319280 3.896559 2.830814 2.892120 3.398357 10 C 3.897289 4.319573 3.768670 3.398566 2.892141 11 O 4.678059 4.677787 3.715804 3.312926 3.312889 12 O 4.625649 5.306155 4.841020 4.269971 3.468280 13 O 5.305566 4.624469 3.373570 3.468186 4.269823 14 H 1.126166 2.169945 3.260185 3.473788 2.985409 15 H 1.122444 2.178342 3.292825 3.834101 3.391666 16 H 2.170022 1.126174 2.120709 2.985359 3.474401 17 H 2.178438 1.122517 2.152055 3.391744 3.834439 18 H 3.512241 2.211512 1.102360 2.165372 3.394133 19 H 3.987714 3.475775 2.172179 1.100620 2.171896 20 H 3.476100 3.988014 3.395498 2.171921 1.100650 21 H 2.211581 3.512343 3.806037 3.394249 2.165592 22 H 2.666367 3.349403 3.616809 3.895664 3.377135 23 H 3.348321 2.665257 2.398930 3.377005 3.895125 6 7 8 9 10 6 C 0.000000 7 C 2.162751 0.000000 8 C 2.915224 1.408466 0.000000 9 C 3.768846 2.329853 1.489184 0.000000 10 C 2.831644 1.489119 2.329791 2.279428 0.000000 11 O 3.716429 2.360024 2.359995 1.408961 1.409045 12 O 3.374695 2.503500 3.538381 3.407197 1.220607 13 O 4.841122 3.538436 2.503510 1.220623 3.407283 14 H 2.120671 3.796584 4.194097 5.350899 4.846484 15 H 2.151975 2.721971 3.260211 4.644011 4.044067 16 H 3.260555 4.194800 3.795897 4.845737 5.351326 17 H 3.293159 3.260946 2.721533 4.043450 4.644416 18 H 3.806083 3.667066 2.561158 2.959355 4.461272 19 H 3.395486 3.864257 3.375922 3.082969 3.901766 20 H 2.172349 3.375940 3.863777 3.901643 3.082876 21 H 1.102365 2.561334 3.666587 4.461536 2.960298 22 H 2.399499 1.092880 2.234776 3.348695 2.250387 23 H 3.616216 2.234640 1.092889 2.250415 3.348577 11 12 13 14 15 11 O 0.000000 12 O 2.234958 0.000000 13 O 2.234999 4.439440 0.000000 14 H 5.654023 5.439241 6.293067 0.000000 15 H 4.982834 4.724721 5.698566 1.800943 0.000000 16 H 5.653811 6.293853 5.437927 2.259169 2.900550 17 H 4.982658 5.699267 4.723553 2.900605 2.288618 18 H 4.113309 5.603710 3.113690 4.217930 4.173771 19 H 3.456977 4.705200 3.316827 4.504848 4.931996 20 H 3.456969 3.316712 4.705247 3.824889 4.311007 21 H 4.114188 3.115239 5.604002 2.597767 2.496323 22 H 3.343680 2.931637 4.535495 3.667632 2.232831 23 H 3.343611 4.535408 2.931584 4.420039 3.339577 16 17 18 19 20 16 H 0.000000 17 H 1.800709 0.000000 18 H 2.597598 2.496604 0.000000 19 H 3.824623 4.310929 2.505745 0.000000 20 H 4.505549 4.932361 4.306338 2.508913 0.000000 21 H 4.218293 4.173878 4.888751 4.306566 2.506271 22 H 4.421176 3.340865 4.403786 4.817352 4.054160 23 H 3.666497 2.231796 2.490368 4.054243 4.816894 21 22 23 21 H 0.000000 22 H 2.490207 0.000000 23 H 4.402935 2.697633 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401912 0.761562 -0.515820 2 6 0 -2.401839 -0.761375 -0.515734 3 6 0 -1.303588 -1.356992 0.297020 4 6 0 -0.846191 -0.698287 1.435991 5 6 0 -0.845825 0.699047 1.435799 6 6 0 -1.303652 1.357584 0.296866 7 6 0 0.277701 0.704419 -1.026080 8 6 0 0.277070 -0.704046 -1.025830 9 6 0 1.466702 -1.139938 -0.243243 10 6 0 1.467425 1.139489 -0.243297 11 8 0 2.154868 -0.000483 0.218537 12 8 0 1.950402 2.219289 0.057779 13 8 0 1.948895 -2.220150 0.057679 14 1 0 -3.376568 1.129603 -0.088219 15 1 0 -2.352877 1.144303 -1.569852 16 1 0 -3.376548 -1.129566 -0.088365 17 1 0 -2.352954 -1.144314 -1.569780 18 1 0 -1.153802 -2.444114 0.192487 19 1 0 -0.349182 -1.254088 2.245578 20 1 0 -0.348556 1.254825 2.245284 21 1 0 -1.153789 2.444636 0.191667 22 1 0 -0.141668 1.349165 -1.802495 23 1 0 -0.142712 -1.348468 -1.802303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577868 0.8580523 0.6508814 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 468.6158906928 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001386 -0.000071 -0.000038 Ang= 0.16 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) = -0.515045821278E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013174 -0.000043018 0.000018506 2 6 0.000073639 0.000017962 -0.000082539 3 6 0.000057222 0.000055320 0.000015541 4 6 -0.000056244 -0.000121285 0.000064244 5 6 0.000058092 0.000068654 0.000033701 6 6 0.000027373 0.000007735 -0.000013687 7 6 0.000060159 0.000015314 -0.000018026 8 6 -0.000020393 0.000018355 -0.000095425 9 6 -0.000037820 0.000034521 0.000070282 10 6 -0.000071826 -0.000004458 0.000077332 11 8 -0.000055262 -0.000018661 0.000015247 12 8 0.000032480 0.000102534 -0.000023496 13 8 0.000035571 -0.000131643 -0.000027944 14 1 -0.000031382 0.000003794 -0.000003176 15 1 -0.000014825 -0.000006124 0.000014377 16 1 -0.000034551 -0.000016681 0.000022301 17 1 -0.000034059 -0.000015575 0.000045830 18 1 -0.000008972 0.000011280 -0.000043632 19 1 -0.000009739 -0.000006875 0.000012910 20 1 -0.000000593 0.000011336 -0.000018040 21 1 -0.000002578 0.000005740 -0.000019035 22 1 0.000029161 -0.000017766 -0.000016016 23 1 0.000017721 0.000029541 -0.000029255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131643 RMS 0.000044281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137497 RMS 0.000022658 Search for a saddle point. Step number 49 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 7 8 9 11 12 13 14 15 19 20 21 22 24 25 27 28 29 32 33 34 35 37 38 39 40 45 47 48 49 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 0 0 Eigenvalues --- -0.06057 0.00072 0.00260 0.00667 0.00833 Eigenvalues --- 0.00893 0.01631 0.01663 0.01738 0.01865 Eigenvalues --- 0.02044 0.02111 0.02470 0.03146 0.03265 Eigenvalues --- 0.03436 0.03706 0.03798 0.04247 0.04433 Eigenvalues --- 0.04681 0.05430 0.06016 0.06439 0.06841 Eigenvalues --- 0.07054 0.07276 0.07587 0.08209 0.08956 Eigenvalues --- 0.09062 0.10819 0.11310 0.14069 0.15724 Eigenvalues --- 0.15855 0.17757 0.20983 0.21899 0.24324 Eigenvalues --- 0.24982 0.29801 0.30393 0.30616 0.31031 Eigenvalues --- 0.32219 0.32616 0.32768 0.32889 0.33372 Eigenvalues --- 0.33533 0.34288 0.34787 0.35677 0.38681 Eigenvalues --- 0.40043 0.44705 0.44818 0.50857 0.59350 Eigenvalues --- 0.65651 0.99599 1.082141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D75 D73 R17 1 0.54717 0.53912 0.13603 -0.13289 -0.12852 R13 D34 D82 R8 R11 1 -0.12322 0.12195 -0.12129 -0.11927 0.11466 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.08195 0.00159 0.00001 -0.06057 2 R2 -0.05241 -0.02173 0.00000 0.00072 3 R3 0.06621 0.00562 0.00000 0.00260 4 R4 0.06350 0.00497 -0.00001 0.00667 5 R5 -0.05272 -0.02598 0.00000 0.00833 6 R6 0.06625 0.00410 0.00001 0.00893 7 R7 0.06366 0.00425 0.00000 0.01631 8 R8 0.01617 -0.11927 -0.00001 0.01663 9 R9 -0.32694 0.53912 -0.00001 0.01738 10 R10 0.03732 -0.00305 0.00002 0.01865 11 R11 -0.02296 0.11466 -0.00002 0.02044 12 R12 0.03244 0.00298 -0.00003 0.02111 13 R13 0.01628 -0.12322 0.00002 0.02470 14 R14 0.03251 0.00270 -0.00001 0.03146 15 R15 -0.32628 0.54717 0.00000 0.03265 16 R16 0.03734 -0.00233 0.00000 0.03436 17 R17 0.04981 -0.12852 0.00002 0.03706 18 R18 0.02492 0.00701 -0.00001 0.03798 19 R19 0.03007 -0.00553 0.00001 0.04247 20 R20 0.02499 0.00802 0.00002 0.04433 21 R21 0.03009 -0.00445 0.00000 0.04681 22 R22 0.02220 -0.00132 0.00000 0.05430 23 R23 0.04484 -0.00326 -0.00001 0.06016 24 R24 0.02230 -0.00106 -0.00002 0.06439 25 R25 0.04481 -0.00347 0.00002 0.06841 26 R26 -0.25271 0.03676 -0.00001 0.07054 27 R27 -0.25245 0.03817 0.00000 0.07276 28 A1 0.01405 0.01717 0.00004 0.07587 29 A2 -0.00448 -0.01064 0.00000 0.08209 30 A3 -0.02621 -0.00079 -0.00001 0.08956 31 A4 0.01206 -0.02143 0.00001 0.09062 32 A5 -0.01161 0.01098 -0.00001 0.10819 33 A6 0.01764 0.00313 -0.00001 0.11310 34 A7 0.01391 0.01927 0.00003 0.14069 35 A8 -0.00437 -0.01204 0.00001 0.15724 36 A9 -0.02617 0.00086 0.00001 0.15855 37 A10 0.01208 -0.02393 0.00000 0.17757 38 A11 -0.01121 0.00988 -0.00002 0.20983 39 A12 0.01717 0.00421 0.00007 0.21899 40 A13 -0.00195 0.02633 0.00007 0.24324 41 A14 0.02372 -0.06172 0.00001 0.24982 42 A15 -0.00889 0.00136 0.00000 0.29801 43 A16 -0.03834 -0.02928 0.00002 0.30393 44 A17 0.01623 0.02066 -0.00008 0.30616 45 A18 0.00170 -0.03405 -0.00002 0.31031 46 A19 -0.00946 0.01607 0.00006 0.32219 47 A20 0.01062 0.01656 0.00001 0.32616 48 A21 0.01615 -0.03017 0.00001 0.32768 49 A22 -0.00958 0.01696 -0.00002 0.32889 50 A23 0.01614 -0.03129 0.00000 0.33372 51 A24 0.01077 0.01553 0.00000 0.33533 52 A25 -0.00162 0.02517 -0.00006 0.34288 53 A26 0.02367 -0.06329 -0.00001 0.34787 54 A27 -0.00915 0.00140 0.00006 0.35677 55 A28 -0.03883 -0.02943 0.00003 0.38681 56 A29 0.01653 0.02093 0.00005 0.40043 57 A30 0.00129 -0.03042 -0.00002 0.44705 58 A31 0.01174 -0.01416 -0.00013 0.44818 59 A32 0.06284 -0.02371 -0.00004 0.50857 60 A33 -0.00404 -0.08684 0.00003 0.59350 61 A34 -0.01442 0.01895 0.00001 0.65651 62 A35 -0.02425 0.02916 0.00002 0.99599 63 A36 0.00709 0.01651 -0.00017 1.08214 64 A37 0.01282 -0.01740 0.000001000.00000 65 A38 0.06179 -0.02242 0.000001000.00000 66 A39 -0.00383 -0.08080 0.000001000.00000 67 A40 -0.01434 0.01787 0.000001000.00000 68 A41 -0.02453 0.03091 0.000001000.00000 69 A42 0.00709 0.01358 0.000001000.00000 70 A43 0.03106 -0.01067 0.000001000.00000 71 A44 0.08875 0.00926 0.000001000.00000 72 A45 -0.11999 0.00145 0.000001000.00000 73 A46 0.03109 -0.01096 0.000001000.00000 74 A47 0.08884 0.00996 0.000001000.00000 75 A48 -0.12012 0.00089 0.000001000.00000 76 A49 -0.03129 -0.01475 0.000001000.00000 77 A50 -0.02917 0.06109 0.000001000.00000 78 A51 -0.03067 0.06366 0.000001000.00000 79 A52 0.01541 0.06485 0.000001000.00000 80 A53 0.01705 0.05906 0.000001000.00000 81 D1 -0.00137 -0.00021 0.000001000.00000 82 D2 0.01993 -0.02652 0.000001000.00000 83 D3 0.02330 -0.02789 0.000001000.00000 84 D4 -0.02265 0.02331 0.000001000.00000 85 D5 -0.00135 -0.00300 0.000001000.00000 86 D6 0.00203 -0.00437 0.000001000.00000 87 D7 -0.02649 0.02611 0.000001000.00000 88 D8 -0.00520 -0.00019 0.000001000.00000 89 D9 -0.00182 -0.00156 0.000001000.00000 90 D10 0.00306 0.10978 0.000001000.00000 91 D11 -0.02845 0.04215 0.000001000.00000 92 D12 -0.01638 -0.02492 0.000001000.00000 93 D13 0.01458 0.09226 0.000001000.00000 94 D14 -0.01693 0.02463 0.000001000.00000 95 D15 -0.00485 -0.04245 0.000001000.00000 96 D16 0.03613 0.08982 0.000001000.00000 97 D17 0.00462 0.02219 0.000001000.00000 98 D18 0.01670 -0.04489 0.000001000.00000 99 D19 -0.04083 0.02992 0.000001000.00000 100 D20 -0.04979 0.05916 0.000001000.00000 101 D21 -0.03172 0.04119 0.000001000.00000 102 D22 -0.00068 -0.11275 0.000001000.00000 103 D23 0.03029 -0.04648 0.000001000.00000 104 D24 0.01767 0.02391 0.000001000.00000 105 D25 -0.01228 -0.09305 0.000001000.00000 106 D26 0.01869 -0.02678 0.000001000.00000 107 D27 0.00607 0.04361 0.000001000.00000 108 D28 -0.03350 -0.08993 0.000001000.00000 109 D29 -0.00253 -0.02365 0.000001000.00000 110 D30 -0.01515 0.04674 0.000001000.00000 111 D31 0.03851 -0.02639 0.000001000.00000 112 D32 0.04735 -0.05872 0.000001000.00000 113 D33 0.02930 -0.03783 0.000001000.00000 114 D34 0.00874 0.12195 0.000001000.00000 115 D35 -0.10785 0.10859 0.000001000.00000 116 D36 0.01302 0.03752 0.000001000.00000 117 D37 -0.10356 0.02416 0.000001000.00000 118 D38 -0.00455 -0.01558 0.000001000.00000 119 D39 -0.12114 -0.02894 0.000001000.00000 120 D40 -0.02661 0.01098 0.000001000.00000 121 D41 -0.01287 0.01585 0.000001000.00000 122 D42 -0.00162 0.01250 0.000001000.00000 123 D43 -0.02258 0.00070 0.000001000.00000 124 D44 -0.00885 0.00557 0.000001000.00000 125 D45 0.00240 0.00222 0.000001000.00000 126 D46 -0.03059 -0.00596 0.000001000.00000 127 D47 -0.01686 -0.00109 0.000001000.00000 128 D48 -0.00561 -0.00445 0.000001000.00000 129 D49 0.00040 -0.00656 0.000001000.00000 130 D50 -0.11579 -0.01612 0.000001000.00000 131 D51 0.11596 0.01143 0.000001000.00000 132 D52 -0.00022 0.00188 0.000001000.00000 133 D53 -0.01014 -0.11219 0.000001000.00000 134 D54 -0.01414 -0.02557 0.000001000.00000 135 D55 0.00416 0.02328 0.000001000.00000 136 D56 0.10707 -0.10730 0.000001000.00000 137 D57 0.10307 -0.02067 0.000001000.00000 138 D58 0.12137 0.02818 0.000001000.00000 139 D59 0.02859 -0.00729 0.000001000.00000 140 D60 0.01490 -0.01386 0.000001000.00000 141 D61 0.00360 -0.01219 0.000001000.00000 142 D62 0.02480 0.00151 0.000001000.00000 143 D63 0.01112 -0.00506 0.000001000.00000 144 D64 -0.00018 -0.00339 0.000001000.00000 145 D65 0.03293 0.00928 0.000001000.00000 146 D66 0.01924 0.00271 0.000001000.00000 147 D67 0.00794 0.00438 0.000001000.00000 148 D68 -0.00119 -0.00170 0.000001000.00000 149 D69 -0.07015 0.02324 0.000001000.00000 150 D70 -0.00749 -0.10828 0.000001000.00000 151 D71 0.06845 -0.02631 0.000001000.00000 152 D72 -0.00050 -0.00137 0.000001000.00000 153 D73 0.06216 -0.13289 0.000001000.00000 154 D74 0.00609 0.11109 0.000001000.00000 155 D75 -0.06287 0.13603 0.000001000.00000 156 D76 -0.00021 0.00451 0.000001000.00000 157 D77 0.15094 0.00645 0.000001000.00000 158 D78 0.12535 -0.00800 0.000001000.00000 159 D79 0.11743 0.02547 0.000001000.00000 160 D80 0.09185 0.01102 0.000001000.00000 161 D81 0.18572 -0.10683 0.000001000.00000 162 D82 0.16014 -0.12129 0.000001000.00000 163 D83 -0.03941 0.01484 0.000001000.00000 164 D84 -0.03382 -0.06278 0.000001000.00000 165 D85 -0.11079 0.09268 0.000001000.00000 166 D86 -0.15087 -0.00078 0.000001000.00000 167 D87 -0.12543 -0.00462 0.000001000.00000 168 D88 -0.11658 -0.02316 0.000001000.00000 169 D89 -0.09113 -0.02700 0.000001000.00000 170 D90 -0.18526 0.10524 0.000001000.00000 171 D91 -0.15982 0.10139 0.000001000.00000 172 D92 0.03759 -0.01785 0.000001000.00000 173 D93 0.03055 0.05873 0.000001000.00000 174 D94 0.10786 -0.09084 0.000001000.00000 175 D95 0.19030 0.03927 0.000001000.00000 176 D96 0.17133 0.04238 0.000001000.00000 177 D97 -0.19063 -0.04012 0.000001000.00000 178 D98 -0.17156 -0.02876 0.000001000.00000 179 D99 0.01937 0.05454 0.000001000.00000 180 D100 -0.01560 -0.05030 0.000001000.00000 RFO step: Lambda0=2.638884482D-09 Lambda=-4.23161003D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035800 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87793 0.00002 0.00000 0.00007 0.00007 2.87801 R2 2.81682 -0.00004 0.00000 -0.00022 -0.00022 2.81660 R3 2.12815 -0.00003 0.00000 -0.00012 -0.00012 2.12802 R4 2.12111 -0.00001 0.00000 -0.00003 -0.00003 2.12108 R5 2.81657 0.00002 0.00000 0.00016 0.00016 2.81673 R6 2.12816 -0.00003 0.00000 -0.00010 -0.00010 2.12806 R7 2.12125 -0.00004 0.00000 -0.00013 -0.00013 2.12112 R8 2.63233 0.00009 0.00000 0.00024 0.00024 2.63256 R9 4.08581 0.00003 0.00000 0.00018 0.00018 4.08599 R10 2.08316 0.00002 0.00000 0.00004 0.00004 2.08320 R11 2.64058 -0.00008 0.00000 -0.00023 -0.00023 2.64035 R12 2.07987 0.00001 0.00000 0.00001 0.00001 2.07988 R13 2.63239 0.00001 0.00000 0.00009 0.00009 2.63248 R14 2.07993 -0.00002 0.00000 -0.00006 -0.00006 2.07987 R15 4.08701 0.00002 0.00000 -0.00036 -0.00036 4.08664 R16 2.08317 0.00000 0.00000 0.00000 0.00000 2.08316 R17 2.66161 -0.00002 0.00000 0.00007 0.00007 2.66168 R18 2.81403 0.00007 0.00000 0.00020 0.00020 2.81422 R19 2.06524 0.00002 0.00000 0.00011 0.00011 2.06535 R20 2.81415 0.00005 0.00000 0.00012 0.00012 2.81427 R21 2.06526 0.00003 0.00000 0.00010 0.00010 2.06536 R22 2.66255 -0.00002 0.00000 -0.00004 -0.00004 2.66251 R23 2.30664 -0.00014 0.00000 -0.00014 -0.00014 2.30650 R24 2.66271 -0.00004 0.00000 -0.00013 -0.00013 2.66258 R25 2.30661 -0.00011 0.00000 -0.00011 -0.00011 2.30650 R26 4.21944 -0.00003 0.00000 -0.00212 -0.00212 4.21732 R27 4.21748 0.00000 0.00000 0.00029 0.00029 4.21778 A1 1.98208 0.00000 0.00000 -0.00006 -0.00006 1.98203 A2 1.90374 0.00001 0.00000 0.00010 0.00010 1.90384 A3 1.91882 0.00000 0.00000 0.00002 0.00002 1.91884 A4 1.87547 -0.00001 0.00000 -0.00002 -0.00002 1.87545 A5 1.92138 0.00001 0.00000 -0.00010 -0.00010 1.92128 A6 1.85764 0.00000 0.00000 0.00006 0.00006 1.85770 A7 1.98197 0.00000 0.00000 0.00000 0.00000 1.98197 A8 1.90384 0.00000 0.00000 -0.00002 -0.00002 1.90382 A9 1.91888 0.00001 0.00000 0.00003 0.00003 1.91890 A10 1.87566 -0.00001 0.00000 -0.00018 -0.00018 1.87548 A11 1.92157 -0.00001 0.00000 -0.00020 -0.00020 1.92137 A12 1.85719 0.00001 0.00000 0.00039 0.00039 1.85758 A13 2.09307 -0.00001 0.00000 -0.00009 -0.00009 2.09298 A14 1.65527 -0.00001 0.00000 -0.00005 -0.00005 1.65522 A15 2.02919 0.00000 0.00000 -0.00006 -0.00006 2.02913 A16 1.68847 0.00001 0.00000 0.00011 0.00011 1.68859 A17 2.09354 0.00002 0.00000 0.00027 0.00027 2.09382 A18 1.71173 -0.00001 0.00000 -0.00039 -0.00039 1.71134 A19 2.06332 -0.00001 0.00000 -0.00007 -0.00007 2.06325 A20 2.10706 0.00002 0.00000 0.00015 0.00015 2.10721 A21 2.10014 -0.00001 0.00000 -0.00001 -0.00001 2.10014 A22 2.06323 0.00003 0.00000 0.00006 0.00006 2.06329 A23 2.10015 -0.00002 0.00000 -0.00008 -0.00008 2.10007 A24 2.10725 -0.00001 0.00000 -0.00008 -0.00008 2.10717 A25 2.09312 0.00001 0.00000 0.00003 0.00003 2.09315 A26 1.65536 0.00000 0.00000 -0.00028 -0.00028 1.65508 A27 2.02911 -0.00001 0.00000 -0.00009 -0.00009 2.02902 A28 1.68811 0.00001 0.00000 0.00043 0.00043 1.68855 A29 2.09385 0.00000 0.00000 0.00002 0.00002 2.09386 A30 1.71129 0.00000 0.00000 -0.00006 -0.00006 1.71123 A31 1.87714 0.00001 0.00000 0.00015 0.00015 1.87728 A32 1.74608 0.00001 0.00000 -0.00006 -0.00006 1.74601 A33 1.54662 -0.00001 0.00000 0.00015 0.00015 1.54677 A34 1.86756 -0.00003 0.00000 -0.00009 -0.00009 1.86748 A35 2.20174 0.00001 0.00000 0.00002 0.00002 2.20176 A36 2.10327 0.00001 0.00000 -0.00006 -0.00006 2.10321 A37 1.87804 -0.00001 0.00000 -0.00017 -0.00017 1.87786 A38 1.74578 0.00001 0.00000 -0.00027 -0.00027 1.74551 A39 1.54661 0.00000 0.00000 0.00011 0.00011 1.54672 A40 1.86757 -0.00003 0.00000 -0.00013 -0.00013 1.86744 A41 2.20148 0.00001 0.00000 0.00013 0.00013 2.20161 A42 2.10321 0.00002 0.00000 0.00016 0.00016 2.10337 A43 1.90254 0.00005 0.00000 0.00022 0.00022 1.90276 A44 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35204 A45 2.02856 -0.00005 0.00000 -0.00021 -0.00021 2.02835 A46 1.90256 0.00005 0.00000 0.00018 0.00018 1.90274 A47 2.35217 -0.00001 0.00000 -0.00006 -0.00006 2.35211 A48 2.02842 -0.00004 0.00000 -0.00012 -0.00012 2.02830 A49 1.88449 -0.00005 0.00000 -0.00018 -0.00018 1.88431 A50 1.74405 0.00001 0.00000 0.00069 0.00069 1.74474 A51 1.74383 0.00003 0.00000 0.00008 0.00008 1.74390 A52 1.82540 0.00000 0.00000 -0.00029 -0.00029 1.82511 A53 1.82599 -0.00002 0.00000 -0.00009 -0.00009 1.82590 D1 0.00003 0.00000 0.00000 -0.00085 -0.00085 -0.00082 D2 2.09134 -0.00002 0.00000 -0.00108 -0.00108 2.09026 D3 -2.16153 0.00001 0.00000 -0.00061 -0.00061 -2.16214 D4 -2.09104 0.00000 0.00000 -0.00086 -0.00086 -2.09190 D5 0.00027 -0.00001 0.00000 -0.00109 -0.00109 -0.00082 D6 2.03058 0.00001 0.00000 -0.00062 -0.00062 2.02997 D7 2.16138 0.00000 0.00000 -0.00100 -0.00100 2.16038 D8 -2.03049 -0.00001 0.00000 -0.00123 -0.00123 -2.03173 D9 -0.00018 0.00001 0.00000 -0.00076 -0.00076 -0.00094 D10 -0.56186 -0.00001 0.00000 0.00033 0.00033 -0.56154 D11 1.19433 0.00000 0.00000 0.00067 0.00067 1.19500 D12 2.96498 0.00000 0.00000 0.00044 0.00044 2.96542 D13 1.54520 -0.00001 0.00000 0.00041 0.00041 1.54561 D14 -2.98179 0.00000 0.00000 0.00075 0.00075 -2.98104 D15 -1.21114 0.00000 0.00000 0.00052 0.00052 -1.21062 D16 -2.72182 -0.00001 0.00000 0.00042 0.00042 -2.72140 D17 -0.96563 0.00000 0.00000 0.00076 0.00076 -0.96487 D18 0.80502 -0.00001 0.00000 0.00053 0.00053 0.80555 D19 -1.60635 0.00000 0.00000 -0.00038 -0.00038 -1.60673 D20 0.58994 0.00000 0.00000 -0.00051 -0.00051 0.58943 D21 2.61732 -0.00001 0.00000 -0.00055 -0.00055 2.61677 D22 0.56213 0.00000 0.00000 0.00054 0.00054 0.56267 D23 -1.19442 0.00000 0.00000 0.00046 0.00046 -1.19396 D24 -2.96553 0.00001 0.00000 0.00094 0.00094 -2.96460 D25 -1.54512 0.00000 0.00000 0.00068 0.00068 -1.54444 D26 2.98151 0.00000 0.00000 0.00060 0.00060 2.98211 D27 1.21040 0.00002 0.00000 0.00108 0.00108 1.21148 D28 2.72223 0.00000 0.00000 0.00042 0.00042 2.72265 D29 0.96567 0.00000 0.00000 0.00034 0.00034 0.96602 D30 -0.80544 0.00001 0.00000 0.00082 0.00082 -0.80462 D31 1.60622 -0.00001 0.00000 -0.00053 -0.00053 1.60568 D32 -0.59010 0.00000 0.00000 -0.00041 -0.00041 -0.59052 D33 -2.61756 0.00001 0.00000 -0.00032 -0.00032 -2.61788 D34 -0.58807 0.00001 0.00000 0.00044 0.00044 -0.58764 D35 2.72325 0.00001 0.00000 -0.00007 -0.00007 2.72318 D36 1.14958 0.00000 0.00000 0.00042 0.00042 1.15000 D37 -1.82228 0.00000 0.00000 -0.00008 -0.00008 -1.82237 D38 2.95385 0.00000 0.00000 0.00010 0.00010 2.95396 D39 -0.01801 0.00000 0.00000 -0.00040 -0.00040 -0.01841 D40 1.10697 0.00000 0.00000 0.00013 0.00013 1.10710 D41 3.05426 -0.00003 0.00000 -0.00018 -0.00018 3.05408 D42 -1.12137 -0.00001 0.00000 -0.00002 -0.00002 -1.12139 D43 -1.00383 0.00002 0.00000 0.00021 0.00021 -1.00362 D44 0.94346 -0.00001 0.00000 -0.00010 -0.00010 0.94336 D45 3.05102 0.00001 0.00000 0.00006 0.00006 3.05108 D46 -3.12680 0.00000 0.00000 -0.00001 -0.00001 -3.12682 D47 -1.17951 -0.00003 0.00000 -0.00032 -0.00032 -1.17984 D48 0.92805 -0.00001 0.00000 -0.00016 -0.00016 0.92789 D49 0.00065 -0.00001 0.00000 -0.00097 -0.00097 -0.00031 D50 -2.97261 0.00001 0.00000 -0.00032 -0.00032 -2.97293 D51 2.97321 -0.00001 0.00000 -0.00044 -0.00044 2.97276 D52 -0.00005 0.00001 0.00000 0.00020 0.00020 0.00014 D53 0.58703 0.00002 0.00000 0.00067 0.00067 0.58771 D54 -1.15051 0.00001 0.00000 0.00074 0.00074 -1.14977 D55 -2.95413 0.00001 0.00000 0.00054 0.00054 -2.95360 D56 -2.72360 0.00000 0.00000 0.00003 0.00003 -2.72357 D57 1.82204 0.00000 0.00000 0.00009 0.00009 1.82213 D58 0.01842 0.00000 0.00000 -0.00011 -0.00011 0.01831 D59 -1.10633 -0.00001 0.00000 -0.00007 -0.00007 -1.10641 D60 -3.05345 0.00001 0.00000 0.00000 0.00000 -3.05345 D61 1.12209 0.00000 0.00000 0.00004 0.00004 1.12213 D62 1.00447 0.00000 0.00000 -0.00002 -0.00002 1.00445 D63 -0.94265 0.00002 0.00000 0.00005 0.00005 -0.94259 D64 -3.05029 0.00001 0.00000 0.00009 0.00009 -3.05021 D65 3.12757 0.00000 0.00000 0.00009 0.00009 3.12766 D66 1.18046 0.00002 0.00000 0.00016 0.00016 1.18062 D67 -0.92719 0.00001 0.00000 0.00019 0.00019 -0.92699 D68 -0.00028 -0.00001 0.00000 -0.00021 -0.00021 -0.00049 D69 -1.86324 0.00000 0.00000 0.00022 0.00022 -1.86301 D70 1.77214 -0.00001 0.00000 -0.00015 -0.00015 1.77199 D71 1.86264 0.00000 0.00000 -0.00026 -0.00026 1.86238 D72 -0.00032 0.00001 0.00000 0.00017 0.00017 -0.00015 D73 -2.64813 0.00000 0.00000 -0.00020 -0.00020 -2.64833 D74 -1.77209 -0.00001 0.00000 -0.00054 -0.00054 -1.77263 D75 2.64813 0.00000 0.00000 -0.00010 -0.00010 2.64803 D76 0.00032 -0.00001 0.00000 -0.00047 -0.00047 -0.00015 D77 1.94900 0.00001 0.00000 0.00013 0.00013 1.94913 D78 -1.20271 0.00000 0.00000 0.00017 0.00017 -1.20254 D79 -0.00556 0.00000 0.00000 0.00002 0.00002 -0.00554 D80 3.12591 -0.00001 0.00000 0.00007 0.00007 3.12597 D81 -2.68746 0.00000 0.00000 0.00025 0.00025 -2.68720 D82 0.44401 0.00000 0.00000 0.00030 0.00030 0.44431 D83 -0.67712 0.00000 0.00000 -0.00033 -0.00033 -0.67746 D84 1.25757 0.00001 0.00000 -0.00003 -0.00003 1.25754 D85 -2.43727 0.00000 0.00000 -0.00034 -0.00034 -2.43761 D86 -1.94933 0.00001 0.00000 0.00002 0.00002 -1.94931 D87 1.20227 0.00001 0.00000 0.00016 0.00016 1.20242 D88 0.00611 -0.00001 0.00000 -0.00032 -0.00032 0.00579 D89 -3.12548 -0.00001 0.00000 -0.00019 -0.00019 -3.12567 D90 2.68733 0.00000 0.00000 0.00003 0.00003 2.68736 D91 -0.44426 0.00000 0.00000 0.00016 0.00016 -0.44410 D92 0.67695 0.00000 0.00000 -0.00021 -0.00021 0.67673 D93 -1.25881 0.00001 0.00000 -0.00011 -0.00011 -1.25892 D94 2.43673 0.00001 0.00000 -0.00046 -0.00046 2.43628 D95 -0.00959 0.00001 0.00000 0.00033 0.00033 -0.00926 D96 3.12409 0.00001 0.00000 0.00023 0.00023 3.12431 D97 0.00939 -0.00001 0.00000 -0.00022 -0.00022 0.00917 D98 -3.12419 0.00000 0.00000 -0.00026 -0.00026 -3.12445 D99 0.35161 0.00001 0.00000 0.00061 0.00061 0.35222 D100 -0.35107 0.00000 0.00000 0.00052 0.00052 -0.35054 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001985 0.001800 NO RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-2.102636D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378806 -0.761307 -0.575238 2 6 0 2.378829 0.761668 -0.575288 3 6 0 1.303701 1.357467 0.267837 4 6 0 0.878769 0.699065 1.419639 5 6 0 0.879339 -0.698148 1.420142 6 6 0 1.304424 -1.357061 0.268746 7 6 0 -0.313656 -0.704914 -1.009214 8 6 0 -0.313417 0.703588 -1.009869 9 6 0 -1.480493 1.139497 -0.193918 10 6 0 -1.480728 -1.139709 -0.192710 11 8 0 -2.155218 0.000241 0.287699 12 8 0 -1.954649 -2.219378 0.122647 13 8 0 -1.954210 2.219639 0.120125 14 1 0 3.365260 -1.129459 -0.175896 15 1 0 2.299253 -1.144157 -1.627352 16 1 0 3.364994 1.129802 -0.175151 17 1 0 2.300278 1.144522 -1.627499 18 1 0 1.150554 2.444464 0.166704 19 1 0 0.404677 1.254947 2.242809 20 1 0 0.405564 -1.253754 2.243674 21 1 0 1.151837 -2.444181 0.168295 22 1 0 0.083545 -1.350093 -1.796925 23 1 0 0.084166 1.347776 -1.798205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522975 0.000000 3 C 2.521077 1.490549 0.000000 4 C 2.891770 2.496765 1.393093 0.000000 5 C 2.496784 2.891587 2.394461 1.397213 0.000000 6 C 1.490479 2.521062 2.714529 2.394450 1.393046 7 C 2.727795 3.096551 2.915496 3.048337 2.706484 8 C 3.095623 2.727714 2.162212 2.706259 3.048358 9 C 4.318871 3.896481 2.830630 2.892000 3.398667 10 C 3.896860 4.319465 3.768426 3.398232 2.892436 11 O 4.677819 4.677831 3.715720 3.312811 3.313414 12 O 4.625132 5.305919 4.840634 4.269397 3.468302 13 O 5.305148 4.624339 3.373298 3.467946 4.269956 14 H 1.126100 2.170005 3.260633 3.474460 2.985493 15 H 1.122429 2.178380 3.292566 3.833979 3.391504 16 H 2.170006 1.126123 2.120613 2.984997 3.473448 17 H 2.178441 1.122451 2.151932 3.391780 3.834399 18 H 3.512271 2.211564 1.102381 2.165671 3.394212 19 H 3.987964 3.475957 2.172388 1.100626 2.171789 20 H 3.475982 3.987762 3.395446 2.171741 1.100620 21 H 2.211416 3.512249 3.805982 3.394175 2.165643 22 H 2.665972 3.349665 3.617030 3.895858 3.377549 23 H 3.348022 2.665432 2.399144 3.377387 3.895621 6 7 8 9 10 6 C 0.000000 7 C 2.162559 0.000000 8 C 2.915226 1.408503 0.000000 9 C 3.768637 2.329822 1.489248 0.000000 10 C 2.831476 1.489223 2.329830 2.279206 0.000000 11 O 3.716416 2.360208 2.360215 1.408940 1.408976 12 O 3.374387 2.503511 3.538357 3.406916 1.220547 13 O 4.840823 3.538338 2.503497 1.220548 3.406944 14 H 2.120508 3.795929 4.193833 5.350683 4.846028 15 H 2.151790 2.720721 3.259063 4.642875 4.043078 16 H 3.259982 4.194557 3.795934 4.845533 5.350888 17 H 3.293234 3.261187 2.721633 4.043440 4.644603 18 H 3.806006 3.666780 2.560895 2.958952 4.460843 19 H 3.395447 3.864287 3.376325 3.082991 3.901394 20 H 2.172317 3.376357 3.864410 3.902143 3.083354 21 H 1.102362 2.561103 3.666537 4.461290 2.960131 22 H 2.399497 1.092938 2.234870 3.348717 2.250493 23 H 3.616277 2.234794 1.092942 2.250616 3.348744 11 12 13 14 15 11 O 0.000000 12 O 2.234766 0.000000 13 O 2.234774 4.439017 0.000000 14 H 5.653920 5.438610 6.292920 0.000000 15 H 4.981905 4.723799 5.697433 1.800920 0.000000 16 H 5.653572 6.293193 5.437726 2.259261 2.900962 17 H 4.982851 5.699406 4.723424 2.900401 2.288679 18 H 4.113028 5.603182 3.113242 4.218439 4.173290 19 H 3.456848 4.704512 3.316740 4.505617 4.931863 20 H 3.457737 3.316895 4.705577 3.824862 4.310790 21 H 4.114130 3.114944 5.603666 2.597345 2.496192 22 H 3.343818 2.931663 4.535473 3.666887 2.231709 23 H 3.343903 4.535529 2.931742 4.419746 3.338492 16 17 18 19 20 16 H 0.000000 17 H 1.800875 0.000000 18 H 2.597873 2.496173 0.000000 19 H 3.824352 4.311007 2.506291 0.000000 20 H 4.504473 4.932307 4.306464 2.508701 0.000000 21 H 4.217745 4.174037 4.888646 4.306438 2.506240 22 H 4.421304 3.341513 4.403750 4.817552 4.054555 23 H 3.666831 2.231951 2.490137 4.054768 4.817472 21 22 23 21 H 0.000000 22 H 2.490053 0.000000 23 H 4.402952 2.697869 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401602 0.761403 -0.516198 2 6 0 -2.401824 -0.761571 -0.515464 3 6 0 -1.303336 -1.357095 0.297194 4 6 0 -0.845882 -0.698167 1.436166 5 6 0 -0.846257 0.699047 1.435967 6 6 0 -1.303681 1.357434 0.296727 7 6 0 0.277488 0.704401 -1.026191 8 6 0 0.277048 -0.704101 -1.026115 9 6 0 1.466699 -1.139761 -0.243306 10 6 0 1.467263 1.139444 -0.243276 11 8 0 2.154935 -0.000357 0.218432 12 8 0 1.950061 2.219206 0.057983 13 8 0 1.948976 -2.219811 0.057756 14 1 0 -3.376308 1.129902 -0.089280 15 1 0 -2.351816 1.143705 -1.570339 16 1 0 -3.376313 -1.129359 -0.087381 17 1 0 -2.353141 -1.144973 -1.569280 18 1 0 -1.153254 -2.444166 0.192325 19 1 0 -0.348749 -1.253697 2.245871 20 1 0 -0.349287 1.255004 2.245471 21 1 0 -1.153858 2.444480 0.191438 22 1 0 -0.141770 1.349236 -1.802673 23 1 0 -0.142776 -1.348633 -1.802549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578232 0.8580868 0.6509558 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 468.6223459218 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 0.000005 -0.000036 Ang= 0.01 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) = -0.515047600019E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-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 0.000016196 0.000025994 -0.000019251 2 6 0.000002664 0.000008993 -0.000001033 3 6 -0.000004352 -0.000014386 0.000018246 4 6 0.000046257 0.000027558 -0.000014737 5 6 -0.000019163 -0.000009847 -0.000005415 6 6 -0.000037799 -0.000017900 0.000008966 7 6 0.000015976 -0.000003180 0.000011872 8 6 -0.000015659 0.000004207 -0.000007477 9 6 0.000018225 -0.000023202 -0.000015279 10 6 0.000010998 0.000032684 0.000006740 11 8 0.000011587 -0.000008451 -0.000010032 12 8 -0.000010856 -0.000046983 0.000002308 13 8 -0.000014128 0.000051653 0.000009213 14 1 0.000013159 0.000005086 0.000002794 15 1 0.000003511 -0.000004406 -0.000005018 16 1 -0.000004441 -0.000005826 0.000006964 17 1 -0.000009659 -0.000006380 0.000012900 18 1 -0.000002475 -0.000012616 -0.000011582 19 1 -0.000006991 0.000004471 -0.000005121 20 1 -0.000000047 -0.000010151 0.000006428 21 1 -0.000006421 -0.000003620 -0.000004779 22 1 0.000004796 0.000006444 0.000009695 23 1 -0.000011378 -0.000000140 0.000003599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051653 RMS 0.000015986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053565 RMS 0.000008273 Search for a saddle point. Step number 50 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 7 8 9 11 12 13 14 15 19 20 21 22 24 25 27 28 29 32 33 34 35 37 38 39 40 45 47 48 49 50 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 0 0 0 Eigenvalues --- -0.06020 -0.00045 0.00233 0.00669 0.00844 Eigenvalues --- 0.00858 0.01598 0.01641 0.01711 0.01788 Eigenvalues --- 0.02066 0.02236 0.02417 0.03134 0.03256 Eigenvalues --- 0.03433 0.03676 0.03735 0.04228 0.04418 Eigenvalues --- 0.04668 0.05401 0.06002 0.06356 0.06819 Eigenvalues --- 0.07010 0.07265 0.07531 0.08099 0.08922 Eigenvalues --- 0.09062 0.10806 0.11318 0.14047 0.15722 Eigenvalues --- 0.15861 0.17755 0.20901 0.21942 0.24454 Eigenvalues --- 0.24981 0.29799 0.30387 0.30657 0.31029 Eigenvalues --- 0.32326 0.32625 0.32776 0.32895 0.33376 Eigenvalues --- 0.33548 0.34349 0.34788 0.35720 0.38743 Eigenvalues --- 0.40110 0.44702 0.44993 0.51123 0.59379 Eigenvalues --- 0.65671 0.99600 1.084441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D75 D73 R17 1 0.54796 0.53996 0.13521 -0.13374 -0.12773 D82 R13 D34 R8 D22 1 -0.12333 -0.12256 0.12112 -0.11838 -0.11469 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.08174 0.00203 -0.00001 -0.06020 2 R2 -0.05260 -0.02167 0.00000 -0.00045 3 R3 0.06598 0.00483 0.00000 0.00233 4 R4 0.06338 0.00391 0.00000 0.00669 5 R5 -0.05243 -0.02448 0.00000 0.00844 6 R6 0.06604 0.00360 0.00000 0.00858 7 R7 0.06343 0.00397 0.00000 0.01598 8 R8 0.01648 -0.11838 0.00000 0.01641 9 R9 -0.32649 0.53996 0.00000 0.01711 10 R10 0.03733 -0.00302 0.00001 0.01788 11 R11 -0.02323 0.11365 0.00000 0.02066 12 R12 0.03241 0.00292 0.00001 0.02236 13 R13 0.01638 -0.12256 0.00001 0.02417 14 R14 0.03240 0.00233 -0.00001 0.03134 15 R15 -0.32648 0.54796 -0.00001 0.03256 16 R16 0.03729 -0.00267 0.00000 0.03433 17 R17 0.04986 -0.12773 0.00001 0.03676 18 R18 0.02513 0.00775 -0.00001 0.03735 19 R19 0.03017 -0.00486 0.00000 0.04228 20 R20 0.02510 0.00860 0.00000 0.04418 21 R21 0.03017 -0.00414 0.00000 0.04668 22 R22 0.02213 -0.00067 0.00000 0.05401 23 R23 0.04461 -0.00338 0.00000 0.06002 24 R24 0.02213 -0.00074 0.00000 0.06356 25 R25 0.04461 -0.00351 0.00001 0.06819 26 R26 -0.25484 0.04443 -0.00001 0.07010 27 R27 -0.25173 0.03556 0.00000 0.07265 28 A1 0.01397 0.01726 0.00001 0.07531 29 A2 -0.00436 -0.01116 -0.00001 0.08099 30 A3 -0.02614 -0.00092 0.00001 0.08922 31 A4 0.01202 -0.02198 0.00000 0.09062 32 A5 -0.01175 0.01160 -0.00001 0.10806 33 A6 0.01770 0.00364 0.00001 0.11318 34 A7 0.01387 0.01880 0.00001 0.14047 35 A8 -0.00437 -0.01231 0.00000 0.15722 36 A9 -0.02610 0.00081 -0.00001 0.15861 37 A10 0.01187 -0.02297 -0.00002 0.17755 38 A11 -0.01143 0.01065 -0.00001 0.20901 39 A12 0.01761 0.00326 -0.00001 0.21942 40 A13 -0.00208 0.02658 -0.00005 0.24454 41 A14 0.02366 -0.06279 0.00000 0.24981 42 A15 -0.00895 0.00185 0.00000 0.29799 43 A16 -0.03812 -0.02853 0.00000 0.30387 44 A17 0.01652 0.01939 0.00001 0.30657 45 A18 0.00127 -0.03252 0.00000 0.31029 46 A19 -0.00955 0.01583 -0.00002 0.32326 47 A20 0.01076 0.01684 -0.00001 0.32625 48 A21 0.01611 -0.03036 0.00002 0.32776 49 A22 -0.00948 0.01734 0.00000 0.32895 50 A23 0.01607 -0.03174 0.00001 0.33376 51 A24 0.01068 0.01574 0.00000 0.33548 52 A25 -0.00162 0.02497 0.00002 0.34349 53 A26 0.02334 -0.06277 0.00000 0.34788 54 A27 -0.00925 0.00149 -0.00002 0.35720 55 A28 -0.03824 -0.02903 -0.00001 0.38743 56 A29 0.01652 0.02073 -0.00001 0.40110 57 A30 0.00125 -0.03050 0.00001 0.44702 58 A31 0.01191 -0.01478 0.00003 0.44993 59 A32 0.06272 -0.02513 0.00001 0.51123 60 A33 -0.00380 -0.08561 -0.00001 0.59379 61 A34 -0.01452 0.01892 0.00000 0.65671 62 A35 -0.02423 0.02965 0.00000 0.99600 63 A36 0.00700 0.01636 0.00007 1.08444 64 A37 0.01260 -0.01709 0.000001000.00000 65 A38 0.06142 -0.02246 0.000001000.00000 66 A39 -0.00364 -0.08050 0.000001000.00000 67 A40 -0.01447 0.01764 0.000001000.00000 68 A41 -0.02437 0.03059 0.000001000.00000 69 A42 0.00727 0.01381 0.000001000.00000 70 A43 0.03125 -0.01039 0.000001000.00000 71 A44 0.08863 0.00916 0.000001000.00000 72 A45 -0.12007 0.00126 0.000001000.00000 73 A46 0.03126 -0.01078 0.000001000.00000 74 A47 0.08866 0.00975 0.000001000.00000 75 A48 -0.12010 0.00090 0.000001000.00000 76 A49 -0.03147 -0.01496 0.000001000.00000 77 A50 -0.02836 0.06000 0.000001000.00000 78 A51 -0.03054 0.06466 0.000001000.00000 79 A52 0.01500 0.06341 0.000001000.00000 80 A53 0.01689 0.05862 0.000001000.00000 81 D1 -0.00238 0.00301 0.000001000.00000 82 D2 0.01862 -0.02257 0.000001000.00000 83 D3 0.02255 -0.02529 0.000001000.00000 84 D4 -0.02365 0.02754 0.000001000.00000 85 D5 -0.00265 0.00195 0.000001000.00000 86 D6 0.00128 -0.00076 0.000001000.00000 87 D7 -0.02768 0.03011 0.000001000.00000 88 D8 -0.00668 0.00452 0.000001000.00000 89 D9 -0.00275 0.00181 0.000001000.00000 90 D10 0.00338 0.10751 0.000001000.00000 91 D11 -0.02764 0.04062 0.000001000.00000 92 D12 -0.01579 -0.02624 0.000001000.00000 93 D13 0.01498 0.08901 0.000001000.00000 94 D14 -0.01603 0.02212 0.000001000.00000 95 D15 -0.00419 -0.04475 0.000001000.00000 96 D16 0.03651 0.08719 0.000001000.00000 97 D17 0.00550 0.02030 0.000001000.00000 98 D18 0.01734 -0.04657 0.000001000.00000 99 D19 -0.04125 0.03090 0.000001000.00000 100 D20 -0.05035 0.06060 0.000001000.00000 101 D21 -0.03236 0.04257 0.000001000.00000 102 D22 0.00003 -0.11469 0.000001000.00000 103 D23 0.03081 -0.04871 0.000001000.00000 104 D24 0.01873 0.02039 0.000001000.00000 105 D25 -0.01138 -0.09502 0.000001000.00000 106 D26 0.01940 -0.02904 0.000001000.00000 107 D27 0.00731 0.04007 0.000001000.00000 108 D28 -0.03289 -0.09169 0.000001000.00000 109 D29 -0.00210 -0.02571 0.000001000.00000 110 D30 -0.01419 0.04339 0.000001000.00000 111 D31 0.03783 -0.02494 0.000001000.00000 112 D32 0.04680 -0.05717 0.000001000.00000 113 D33 0.02888 -0.03729 0.000001000.00000 114 D34 0.00918 0.12112 0.000001000.00000 115 D35 -0.10789 0.10873 0.000001000.00000 116 D36 0.01349 0.03596 0.000001000.00000 117 D37 -0.10358 0.02356 0.000001000.00000 118 D38 -0.00440 -0.01520 0.000001000.00000 119 D39 -0.12147 -0.02759 0.000001000.00000 120 D40 -0.02643 0.01108 0.000001000.00000 121 D41 -0.01309 0.01580 0.000001000.00000 122 D42 -0.00165 0.01275 0.000001000.00000 123 D43 -0.02230 0.00063 0.000001000.00000 124 D44 -0.00896 0.00534 0.000001000.00000 125 D45 0.00248 0.00229 0.000001000.00000 126 D46 -0.03057 -0.00527 0.000001000.00000 127 D47 -0.01722 -0.00056 0.000001000.00000 128 D48 -0.00578 -0.00360 0.000001000.00000 129 D49 -0.00075 -0.00472 0.000001000.00000 130 D50 -0.11604 -0.01517 0.000001000.00000 131 D51 0.11531 0.01235 0.000001000.00000 132 D52 0.00001 0.00190 0.000001000.00000 133 D53 -0.00925 -0.11251 0.000001000.00000 134 D54 -0.01322 -0.02670 0.000001000.00000 135 D55 0.00476 0.02205 0.000001000.00000 136 D56 0.10707 -0.10679 0.000001000.00000 137 D57 0.10310 -0.02099 0.000001000.00000 138 D58 0.12108 0.02776 0.000001000.00000 139 D59 0.02846 -0.00787 0.000001000.00000 140 D60 0.01488 -0.01362 0.000001000.00000 141 D61 0.00362 -0.01193 0.000001000.00000 142 D62 0.02473 0.00087 0.000001000.00000 143 D63 0.01115 -0.00488 0.000001000.00000 144 D64 -0.00011 -0.00319 0.000001000.00000 145 D65 0.03298 0.00849 0.000001000.00000 146 D66 0.01940 0.00273 0.000001000.00000 147 D67 0.00814 0.00443 0.000001000.00000 148 D68 -0.00145 -0.00118 0.000001000.00000 149 D69 -0.06984 0.02377 0.000001000.00000 150 D70 -0.00760 -0.10727 0.000001000.00000 151 D71 0.06809 -0.02765 0.000001000.00000 152 D72 -0.00030 -0.00270 0.000001000.00000 153 D73 0.06194 -0.13374 0.000001000.00000 154 D74 0.00537 0.11025 0.000001000.00000 155 D75 -0.06301 0.13521 0.000001000.00000 156 D76 -0.00077 0.00417 0.000001000.00000 157 D77 0.15093 0.00691 0.000001000.00000 158 D78 0.12542 -0.01061 0.000001000.00000 159 D79 0.11732 0.02718 0.000001000.00000 160 D80 0.09181 0.00966 0.000001000.00000 161 D81 0.18590 -0.10581 0.000001000.00000 162 D82 0.16039 -0.12333 0.000001000.00000 163 D83 -0.03976 0.01626 0.000001000.00000 164 D84 -0.03377 -0.06107 0.000001000.00000 165 D85 -0.11113 0.09503 0.000001000.00000 166 D86 -0.15067 -0.00049 0.000001000.00000 167 D87 -0.12509 -0.00443 0.000001000.00000 168 D88 -0.11682 -0.02262 0.000001000.00000 169 D89 -0.09124 -0.02655 0.000001000.00000 170 D90 -0.18510 0.10515 0.000001000.00000 171 D91 -0.15953 0.10122 0.000001000.00000 172 D92 0.03725 -0.01663 0.000001000.00000 173 D93 0.03031 0.05942 0.000001000.00000 174 D94 0.10723 -0.08949 0.000001000.00000 175 D95 0.19045 0.03980 0.000001000.00000 176 D96 0.17139 0.04298 0.000001000.00000 177 D97 -0.19064 -0.04148 0.000001000.00000 178 D98 -0.17163 -0.02769 0.000001000.00000 179 D99 0.02001 0.05236 0.000001000.00000 180 D100 -0.01491 -0.05241 0.000001000.00000 RFO step: Lambda0=4.501605998D-10 Lambda=-4.45844214D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04978768 RMS(Int)= 0.00247048 Iteration 2 RMS(Cart)= 0.00259006 RMS(Int)= 0.00085754 Iteration 3 RMS(Cart)= 0.00000622 RMS(Int)= 0.00085752 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87801 -0.00001 0.00000 -0.00179 -0.00102 2.87698 R2 2.81660 0.00003 0.00000 0.01109 0.01056 2.82716 R3 2.12802 0.00001 0.00000 0.00148 0.00148 2.12950 R4 2.12108 0.00000 0.00000 0.00207 0.00250 2.12359 R5 2.81673 -0.00002 0.00000 -0.00508 -0.00566 2.81108 R6 2.12806 0.00000 0.00000 -0.00134 -0.00134 2.12672 R7 2.12112 -0.00001 0.00000 -0.00612 -0.00589 2.11523 R8 2.63256 -0.00002 0.00000 -0.00695 -0.00679 2.62577 R9 4.08599 0.00000 0.00000 0.00959 0.00962 4.09560 R10 2.08320 -0.00001 0.00000 -0.00395 -0.00395 2.07925 R11 2.64035 0.00002 0.00000 0.00638 0.00682 2.64718 R12 2.07988 0.00000 0.00000 -0.00011 -0.00011 2.07977 R13 2.63248 0.00000 0.00000 -0.00135 -0.00109 2.63139 R14 2.07987 0.00001 0.00000 0.00314 0.00314 2.08301 R15 4.08664 -0.00002 0.00000 -0.00890 -0.00850 4.07814 R16 2.08316 0.00000 0.00000 0.00139 0.00139 2.08455 R17 2.66168 0.00000 0.00000 -0.00206 -0.00352 2.65816 R18 2.81422 0.00000 0.00000 -0.00175 -0.00184 2.81239 R19 2.06535 -0.00001 0.00000 -0.00123 -0.00222 2.06314 R20 2.81427 -0.00001 0.00000 -0.00389 -0.00396 2.81032 R21 2.06536 -0.00001 0.00000 -0.00273 -0.00325 2.06211 R22 2.66251 0.00001 0.00000 0.00309 0.00331 2.66582 R23 2.30650 0.00005 0.00000 0.00470 0.00470 2.31120 R24 2.66258 0.00000 0.00000 0.00037 0.00058 2.66315 R25 2.30650 0.00005 0.00000 0.00390 0.00390 2.31041 R26 4.21732 0.00000 0.00000 -0.17330 -0.17292 4.04440 R27 4.21778 0.00000 0.00000 0.14333 0.14338 4.36116 A1 1.98203 0.00000 0.00000 -0.00114 -0.00382 1.97820 A2 1.90384 0.00000 0.00000 -0.00189 -0.00199 1.90186 A3 1.91884 0.00000 0.00000 -0.00243 0.00072 1.91956 A4 1.87545 0.00001 0.00000 0.01505 0.01676 1.89221 A5 1.92128 0.00000 0.00000 -0.00670 -0.00803 1.91325 A6 1.85770 0.00000 0.00000 -0.00256 -0.00328 1.85442 A7 1.98197 0.00001 0.00000 0.00065 -0.00200 1.97997 A8 1.90382 0.00000 0.00000 -0.00511 -0.00525 1.89857 A9 1.91890 0.00000 0.00000 0.00158 0.00423 1.92313 A10 1.87548 0.00000 0.00000 -0.01231 -0.01082 1.86466 A11 1.92137 0.00000 0.00000 -0.00304 -0.00388 1.91749 A12 1.85758 0.00001 0.00000 0.01920 0.01865 1.87623 A13 2.09298 0.00000 0.00000 -0.01466 -0.01514 2.07784 A14 1.65522 0.00000 0.00000 0.02122 0.01970 1.67492 A15 2.02913 0.00000 0.00000 -0.00125 -0.00071 2.02841 A16 1.68859 0.00000 0.00000 0.01017 0.01105 1.69964 A17 2.09382 0.00000 0.00000 0.01403 0.01415 2.10796 A18 1.71134 0.00000 0.00000 -0.02720 -0.02677 1.68456 A19 2.06325 0.00001 0.00000 -0.00310 -0.00377 2.05948 A20 2.10721 -0.00001 0.00000 -0.00189 -0.00171 2.10551 A21 2.10014 0.00000 0.00000 0.00145 0.00173 2.10187 A22 2.06329 -0.00001 0.00000 0.00182 0.00135 2.06464 A23 2.10007 0.00001 0.00000 0.00393 0.00422 2.10428 A24 2.10717 0.00000 0.00000 -0.00511 -0.00488 2.10229 A25 2.09315 -0.00001 0.00000 0.01106 0.01072 2.10387 A26 1.65508 0.00000 0.00000 -0.02229 -0.02389 1.63119 A27 2.02902 0.00000 0.00000 -0.00016 0.00000 2.02902 A28 1.68855 0.00000 0.00000 -0.00063 0.00010 1.68865 A29 2.09386 0.00000 0.00000 -0.00206 -0.00206 2.09180 A30 1.71123 0.00000 0.00000 -0.00003 0.00057 1.71181 A31 1.87728 0.00001 0.00000 0.00002 -0.00038 1.87691 A32 1.74601 -0.00001 0.00000 0.00781 0.00803 1.75404 A33 1.54677 0.00000 0.00000 -0.00663 -0.00646 1.54031 A34 1.86748 0.00000 0.00000 0.00020 0.00053 1.86801 A35 2.20176 0.00000 0.00000 -0.00262 -0.00400 2.19776 A36 2.10321 0.00000 0.00000 0.00252 0.00359 2.10681 A37 1.87786 -0.00001 0.00000 0.00031 -0.00014 1.87773 A38 1.74551 0.00000 0.00000 -0.02049 -0.02023 1.72527 A39 1.54672 0.00000 0.00000 0.00394 0.00411 1.55082 A40 1.86744 0.00001 0.00000 0.00377 0.00405 1.87149 A41 2.20161 0.00000 0.00000 0.00275 0.00157 2.20319 A42 2.10337 -0.00001 0.00000 0.00049 0.00132 2.10469 A43 1.90276 -0.00001 0.00000 -0.00434 -0.00464 1.89812 A44 2.35204 0.00000 0.00000 -0.00014 0.00001 2.35204 A45 2.02835 0.00002 0.00000 0.00448 0.00463 2.03298 A46 1.90274 -0.00001 0.00000 -0.00229 -0.00263 1.90011 A47 2.35211 -0.00001 0.00000 -0.00333 -0.00318 2.34893 A48 2.02830 0.00002 0.00000 0.00557 0.00572 2.03402 A49 1.88431 0.00001 0.00000 0.00267 0.00261 1.88691 A50 1.74474 -0.00001 0.00000 0.06457 0.06321 1.80794 A51 1.74390 0.00001 0.00000 -0.05113 -0.05271 1.69119 A52 1.82511 0.00001 0.00000 -0.02219 -0.02544 1.79967 A53 1.82590 -0.00001 0.00000 0.02467 0.02175 1.84766 D1 -0.00082 0.00000 0.00000 -0.13308 -0.13291 -0.13372 D2 2.09026 0.00000 0.00000 -0.15186 -0.15148 1.93878 D3 -2.16214 0.00001 0.00000 -0.13078 -0.12960 -2.29174 D4 -2.09190 0.00000 0.00000 -0.15011 -0.15031 -2.24221 D5 -0.00082 0.00000 0.00000 -0.16889 -0.16888 -0.16970 D6 2.02997 0.00000 0.00000 -0.14781 -0.14701 1.88296 D7 2.16038 0.00000 0.00000 -0.14456 -0.14562 2.01476 D8 -2.03173 0.00000 0.00000 -0.16334 -0.16420 -2.19592 D9 -0.00094 0.00000 0.00000 -0.14227 -0.14232 -0.14326 D10 -0.56154 0.00000 0.00000 0.09943 0.09997 -0.46156 D11 1.19500 0.00000 0.00000 0.08743 0.08755 1.28255 D12 2.96542 0.00000 0.00000 0.07577 0.07585 3.04127 D13 1.54561 0.00000 0.00000 0.10679 0.10676 1.65237 D14 -2.98104 0.00000 0.00000 0.09479 0.09434 -2.88670 D15 -1.21062 -0.00001 0.00000 0.08313 0.08263 -1.12799 D16 -2.72140 0.00000 0.00000 0.10861 0.10789 -2.61351 D17 -0.96487 0.00000 0.00000 0.09661 0.09547 -0.86940 D18 0.80555 0.00000 0.00000 0.08495 0.08377 0.88932 D19 -1.60673 0.00000 0.00000 -0.07704 -0.07761 -1.68434 D20 0.58943 0.00000 0.00000 -0.08500 -0.08763 0.50180 D21 2.61677 0.00000 0.00000 -0.07206 -0.07377 2.54300 D22 0.56267 0.00000 0.00000 0.10900 0.10833 0.67101 D23 -1.19396 0.00000 0.00000 0.08719 0.08687 -1.10710 D24 -2.96460 0.00000 0.00000 0.10713 0.10704 -2.85756 D25 -1.54444 0.00000 0.00000 0.12356 0.12353 -1.42091 D26 2.98211 0.00000 0.00000 0.10175 0.10206 3.08417 D27 1.21148 0.00000 0.00000 0.12170 0.12223 1.33371 D28 2.72265 0.00000 0.00000 0.10921 0.10945 2.83210 D29 0.96602 0.00000 0.00000 0.08740 0.08798 1.05400 D30 -0.80462 0.00000 0.00000 0.10734 0.10816 -0.69646 D31 1.60568 0.00000 0.00000 -0.08076 -0.08038 1.52531 D32 -0.59052 0.00000 0.00000 -0.08056 -0.07806 -0.66858 D33 -2.61788 0.00000 0.00000 -0.07510 -0.07358 -2.69146 D34 -0.58764 -0.00001 0.00000 -0.03160 -0.03037 -0.61800 D35 2.72318 0.00000 0.00000 -0.00816 -0.00726 2.71592 D36 1.15000 0.00000 0.00000 -0.00374 -0.00415 1.14585 D37 -1.82237 0.00000 0.00000 0.01971 0.01895 -1.80342 D38 2.95396 -0.00001 0.00000 -0.02598 -0.02533 2.92862 D39 -0.01841 0.00000 0.00000 -0.00253 -0.00223 -0.02064 D40 1.10710 0.00000 0.00000 0.02721 0.02669 1.13379 D41 3.05408 0.00001 0.00000 0.02302 0.02286 3.07693 D42 -1.12139 0.00000 0.00000 0.02270 0.02345 -1.09793 D43 -1.00362 0.00000 0.00000 0.03646 0.03622 -0.96739 D44 0.94336 0.00000 0.00000 0.03227 0.03239 0.97576 D45 3.05108 0.00000 0.00000 0.03194 0.03299 3.08408 D46 -3.12682 -0.00001 0.00000 0.02566 0.02514 -3.10168 D47 -1.17984 0.00000 0.00000 0.02147 0.02131 -1.15853 D48 0.92789 0.00000 0.00000 0.02114 0.02190 0.94979 D49 -0.00031 0.00001 0.00000 -0.01194 -0.01183 -0.01215 D50 -2.97293 0.00000 0.00000 -0.01562 -0.01591 -2.98884 D51 2.97276 0.00000 0.00000 -0.03562 -0.03523 2.93753 D52 0.00014 -0.00001 0.00000 -0.03930 -0.03930 -0.03916 D53 0.58771 0.00000 0.00000 -0.02182 -0.02300 0.56470 D54 -1.14977 0.00000 0.00000 0.00233 0.00279 -1.14699 D55 -2.95360 0.00000 0.00000 0.00329 0.00258 -2.95102 D56 -2.72357 0.00000 0.00000 -0.01721 -0.01802 -2.74159 D57 1.82213 0.00000 0.00000 0.00695 0.00777 1.82990 D58 0.01831 0.00000 0.00000 0.00790 0.00756 0.02587 D59 -1.10641 0.00000 0.00000 0.02644 0.02701 -1.07940 D60 -3.05345 0.00000 0.00000 0.02301 0.02323 -3.03021 D61 1.12213 0.00000 0.00000 0.02111 0.02021 1.14234 D62 1.00445 0.00000 0.00000 0.03343 0.03360 1.03804 D63 -0.94259 -0.00001 0.00000 0.02999 0.02982 -0.91277 D64 -3.05021 0.00000 0.00000 0.02810 0.02680 -3.02340 D65 3.12766 0.00000 0.00000 0.03114 0.03162 -3.12390 D66 1.18062 0.00000 0.00000 0.02770 0.02785 1.20847 D67 -0.92699 0.00000 0.00000 0.02581 0.02483 -0.90217 D68 -0.00049 0.00000 0.00000 -0.04239 -0.04236 -0.04285 D69 -1.86301 0.00000 0.00000 -0.02100 -0.02119 -1.88421 D70 1.77199 0.00000 0.00000 -0.03561 -0.03627 1.73572 D71 1.86238 0.00000 0.00000 -0.03349 -0.03323 1.82915 D72 -0.00015 0.00000 0.00000 -0.01210 -0.01206 -0.01221 D73 -2.64833 0.00000 0.00000 -0.02671 -0.02714 -2.67547 D74 -1.77263 0.00000 0.00000 -0.03238 -0.03165 -1.80428 D75 2.64803 0.00000 0.00000 -0.01099 -0.01049 2.63754 D76 -0.00015 0.00000 0.00000 -0.02560 -0.02556 -0.02571 D77 1.94913 0.00001 0.00000 0.01397 0.01368 1.96281 D78 -1.20254 0.00000 0.00000 0.00637 0.00611 -1.19643 D79 -0.00554 0.00000 0.00000 0.01075 0.01068 0.00514 D80 3.12597 0.00000 0.00000 0.00315 0.00311 3.12908 D81 -2.68720 0.00000 0.00000 0.01141 0.01172 -2.67549 D82 0.44431 0.00000 0.00000 0.00381 0.00415 0.44846 D83 -0.67746 -0.00001 0.00000 -0.06101 -0.06061 -0.73807 D84 1.25754 0.00000 0.00000 -0.06678 -0.06703 1.19051 D85 -2.43761 0.00000 0.00000 -0.06638 -0.06642 -2.50403 D86 -1.94931 0.00001 0.00000 0.01639 0.01663 -1.93268 D87 1.20242 0.00000 0.00000 0.01647 0.01674 1.21916 D88 0.00579 0.00000 0.00000 0.00970 0.00965 0.01543 D89 -3.12567 0.00000 0.00000 0.00978 0.00976 -3.11591 D90 2.68736 0.00000 0.00000 0.02401 0.02372 2.71108 D91 -0.44410 0.00000 0.00000 0.02409 0.02384 -0.42026 D92 0.67673 -0.00001 0.00000 -0.05923 -0.05931 0.61743 D93 -1.25892 0.00000 0.00000 -0.06337 -0.06272 -1.32165 D94 2.43628 0.00000 0.00000 -0.08070 -0.08031 2.35597 D95 -0.00926 0.00000 0.00000 -0.00293 -0.00291 -0.01216 D96 3.12431 0.00000 0.00000 -0.00301 -0.00302 3.12130 D97 0.00917 0.00000 0.00000 -0.00462 -0.00459 0.00458 D98 -3.12445 0.00000 0.00000 0.00144 0.00148 -3.12297 D99 0.35222 0.00000 0.00000 0.11618 0.11762 0.46984 D100 -0.35054 0.00000 0.00000 0.11324 0.11233 -0.23822 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.276221 0.001800 NO RMS Displacement 0.049759 0.001200 NO Predicted change in Energy=-9.393998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.355513 -0.743142 -0.615951 2 6 0 2.398173 0.776350 -0.531554 3 6 0 1.287338 1.355977 0.270260 4 6 0 0.871436 0.698198 1.421371 5 6 0 0.894304 -0.702439 1.423100 6 6 0 1.317372 -1.357096 0.269231 7 6 0 -0.317181 -0.729521 -0.992361 8 6 0 -0.307637 0.676571 -1.030373 9 6 0 -1.470431 1.146711 -0.231306 10 6 0 -1.478017 -1.134994 -0.153946 11 8 0 -2.146615 0.023573 0.289645 12 8 0 -1.951925 -2.206629 0.195042 13 8 0 -1.939899 2.242002 0.043931 14 1 0 3.362534 -1.154736 -0.322066 15 1 0 2.182693 -1.064016 -1.678963 16 1 0 3.357430 1.084582 -0.030185 17 1 0 2.397593 1.220454 -1.559015 18 1 0 1.104417 2.433116 0.140057 19 1 0 0.368770 1.248461 2.231175 20 1 0 0.441929 -1.269429 2.253102 21 1 0 1.177313 -2.447085 0.173680 22 1 0 0.069913 -1.393874 -1.767437 23 1 0 0.106601 1.297482 -1.826387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522432 0.000000 3 C 2.516479 1.487557 0.000000 4 C 2.903554 2.480111 1.389498 0.000000 5 C 2.508888 2.875606 2.391776 1.400825 0.000000 6 C 1.496069 2.522098 2.713239 2.398024 1.392472 7 C 2.699104 3.138971 2.918561 3.045865 2.702385 8 C 3.046260 2.753214 2.167300 2.720613 3.060370 9 C 4.284547 3.897873 2.810810 2.901180 3.427592 10 C 3.881101 4.338280 3.745941 3.370778 2.881335 11 O 4.655868 4.679331 3.683437 3.293107 3.325508 12 O 4.620987 5.324421 4.815667 4.232407 3.445538 13 O 5.272295 4.614996 3.354300 3.490598 4.313299 14 H 1.126885 2.168634 3.310735 3.560690 3.056524 15 H 1.123753 2.179433 3.233805 3.799588 3.378384 16 H 2.165072 1.125412 2.109313 2.904562 3.372310 17 H 2.178727 1.119332 2.144127 3.388895 3.853623 18 H 3.496485 2.206749 1.100292 2.169329 3.394415 19 H 4.002469 3.460352 2.168067 1.100566 2.176047 20 H 3.488588 3.970694 3.396930 2.178946 1.102281 21 H 2.217001 3.518294 3.805879 3.397514 2.164471 22 H 2.640708 3.414392 3.632632 3.897141 3.367081 23 H 3.269083 2.683183 2.406967 3.389992 3.896066 6 7 8 9 10 6 C 0.000000 7 C 2.158061 0.000000 8 C 2.909541 1.406638 0.000000 9 C 3.780401 2.330116 1.487155 0.000000 10 C 2.835950 1.488251 2.328020 2.283028 0.000000 11 O 3.729057 2.357439 2.355991 1.410692 1.409281 12 O 3.378685 2.502831 3.538102 3.414455 1.222614 13 O 4.859432 3.540772 2.503794 1.223036 3.414175 14 H 2.138520 3.764360 4.162397 5.353732 4.843511 15 H 2.151775 2.613939 3.106776 4.508696 3.966297 16 H 3.195822 4.209456 3.820939 4.832448 5.321972 17 H 3.339629 3.390206 2.809545 4.090215 4.747916 18 H 3.798387 3.647682 2.539539 2.902170 4.414387 19 H 3.396763 3.843713 3.379687 3.075195 3.844513 20 H 2.170215 3.376504 3.889727 3.958173 3.081906 21 H 1.103097 2.557966 3.662246 4.482179 2.979883 22 H 2.388624 1.091765 2.229922 3.344688 2.250880 23 H 3.592264 2.232472 1.091221 2.248121 3.350375 11 12 13 14 15 11 O 0.000000 12 O 2.240682 0.000000 13 O 2.241547 4.451214 0.000000 14 H 5.666862 5.442183 6.307740 0.000000 15 H 4.878645 4.681081 5.558227 1.800396 0.000000 16 H 5.614494 6.250764 5.422805 2.258267 2.952110 17 H 5.049742 5.808608 4.735698 2.846522 2.297689 18 H 4.049380 5.556211 3.051823 4.264427 4.086741 19 H 3.405444 4.633477 3.331834 4.610534 4.891528 20 H 3.496795 3.293097 4.783690 3.895456 4.305065 21 H 4.143199 3.138535 5.632174 2.586721 2.521102 22 H 3.339722 2.932529 4.532107 3.603837 2.140204 23 H 3.343265 4.538998 2.928885 4.344820 3.147787 16 17 18 19 20 16 H 0.000000 17 H 1.810268 0.000000 18 H 2.631273 2.455545 0.000000 19 H 3.751359 4.299122 2.513436 0.000000 20 H 4.388042 4.955439 4.314242 2.519047 0.000000 21 H 4.155376 4.235819 4.880862 4.306285 2.500332 22 H 4.468620 3.506601 4.399385 4.802099 4.039631 23 H 3.720155 2.307827 2.480363 4.066319 4.831532 21 22 23 21 H 0.000000 22 H 2.470531 0.000000 23 H 4.378182 2.692252 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.377636 0.726987 -0.579990 2 6 0 -2.415269 -0.789663 -0.452882 3 6 0 -1.281904 -1.345942 0.333798 4 6 0 -0.835866 -0.656418 1.454651 5 6 0 -0.861171 0.743715 1.418652 6 6 0 -1.316783 1.366050 0.259302 7 6 0 0.283791 0.705802 -1.028900 8 6 0 0.275714 -0.700813 -1.028121 9 6 0 1.460749 -1.147668 -0.248605 10 6 0 1.466387 1.135306 -0.233989 11 8 0 2.148919 -0.009972 0.222694 12 8 0 1.947748 2.216596 0.072423 13 8 0 1.939513 -2.234516 0.043566 14 1 0 -3.376979 1.145448 -0.270033 15 1 0 -2.234506 1.018770 -1.655722 16 1 0 -3.359915 -1.085019 0.082807 17 1 0 -2.441982 -1.261773 -1.467428 18 1 0 -1.100693 -2.426057 0.228180 19 1 0 -0.310275 -1.183751 2.265156 20 1 0 -0.387288 1.333716 2.220124 21 1 0 -1.181327 2.453154 0.130143 22 1 0 -0.125525 1.348253 -1.810991 23 1 0 -0.159021 -1.343744 -1.795197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2543903 0.8610667 0.6522841 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 468.7717991951 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.007362 0.000445 -0.000130 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509469396894E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-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 -0.001231945 -0.002243358 0.001656392 2 6 -0.000218620 -0.001843660 -0.000541338 3 6 0.000770729 0.001842198 -0.000413029 4 6 -0.003888107 -0.003659524 0.001693179 5 6 0.001322891 0.001271732 0.000363215 6 6 0.003376578 0.001349954 -0.001198479 7 6 -0.000862296 0.000445530 -0.000617394 8 6 0.000300748 0.000314257 -0.000306977 9 6 -0.002364545 0.002612938 0.001815509 10 6 -0.002611571 -0.002913122 0.000436517 11 8 -0.000764607 0.000490457 0.000711728 12 8 0.001356879 0.004772033 -0.000731562 13 8 0.001760362 -0.005732402 -0.000893286 14 1 -0.001545533 -0.000018762 0.000633446 15 1 0.000911434 0.000109567 0.000442236 16 1 0.001108589 0.000820972 -0.001044734 17 1 0.001034578 0.000116941 -0.001571877 18 1 -0.000047149 0.001630175 0.001178527 19 1 0.000418848 -0.000457407 0.000676423 20 1 0.000161386 0.001161779 -0.000754266 21 1 0.000514093 0.000587203 -0.000060098 22 1 -0.000348063 -0.001132990 -0.000727097 23 1 0.000845320 0.000475489 -0.000747035 ------------------------------------------------------------------- Cartesian Forces: Max 0.005732402 RMS 0.001633180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006010408 RMS 0.000895806 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 18 37 41 42 43 50 51 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 0 0 0 0 Eigenvalues --- -0.05763 0.00099 0.00238 0.00514 0.00816 Eigenvalues --- 0.00913 0.01599 0.01661 0.01721 0.01817 Eigenvalues --- 0.02041 0.02250 0.02428 0.03070 0.03240 Eigenvalues --- 0.03430 0.03659 0.03774 0.04262 0.04359 Eigenvalues --- 0.04713 0.05402 0.05932 0.06366 0.06826 Eigenvalues --- 0.06985 0.07245 0.07516 0.08143 0.08825 Eigenvalues --- 0.09066 0.10718 0.11397 0.13986 0.15668 Eigenvalues --- 0.15849 0.17700 0.20891 0.21968 0.24675 Eigenvalues --- 0.24979 0.29758 0.30244 0.30740 0.31035 Eigenvalues --- 0.32253 0.32618 0.32806 0.32942 0.33391 Eigenvalues --- 0.33549 0.34375 0.34793 0.35764 0.38797 Eigenvalues --- 0.40172 0.44709 0.45057 0.51117 0.59378 Eigenvalues --- 0.65652 0.99602 1.086041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D75 D73 R17 1 0.54652 0.54054 0.13465 -0.13107 -0.12802 D82 R13 R8 D34 D53 1 -0.12508 -0.12035 -0.11944 0.11917 -0.11498 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.05818 0.00218 0.00075 -0.05763 2 R2 -0.02683 -0.01655 -0.00069 0.00099 3 R3 0.04823 0.00621 -0.00052 0.00238 4 R4 0.04619 0.00450 0.00011 0.00514 5 R5 -0.03730 -0.02753 -0.00033 0.00816 6 R6 0.04596 0.00307 -0.00057 0.00913 7 R7 0.04146 0.00231 -0.00017 0.01599 8 R8 0.01525 -0.11944 -0.00022 0.01661 9 R9 -0.27688 0.54054 0.00039 0.01721 10 R10 0.02494 -0.00435 -0.00078 0.01817 11 R11 -0.01635 0.11497 -0.00025 0.02041 12 R12 0.02271 0.00220 -0.00044 0.02250 13 R13 0.01874 -0.12035 -0.00070 0.02428 14 R14 0.02536 0.00279 0.00089 0.03070 15 R15 -0.29048 0.54652 0.00037 0.03240 16 R16 0.02929 -0.00139 -0.00028 0.03430 17 R17 0.04179 -0.12802 -0.00081 0.03659 18 R18 0.01790 0.00746 0.00075 0.03774 19 R19 0.02192 -0.00658 -0.00004 0.04262 20 R20 0.01590 0.00823 -0.00017 0.04359 21 R21 0.01991 -0.00461 0.00069 0.04713 22 R22 0.01934 0.00077 0.00031 0.05402 23 R23 0.03595 -0.00164 -0.00075 0.05932 24 R24 0.01723 0.00078 -0.00003 0.06366 25 R25 0.03530 -0.00212 -0.00001 0.06826 26 R26 -0.30677 0.03613 0.00059 0.06985 27 R27 -0.04892 0.04039 -0.00048 0.07245 28 A1 0.00449 0.01345 0.00050 0.07516 29 A2 -0.00474 -0.01080 0.00067 0.08143 30 A3 -0.01478 -0.00002 -0.00039 0.08825 31 A4 0.02426 -0.02072 0.00034 0.09066 32 A5 -0.01898 0.01588 0.00014 0.10718 33 A6 0.01095 0.00088 -0.00091 0.11397 34 A7 0.00230 0.02292 0.00035 0.13986 35 A8 -0.00639 -0.01289 0.00027 0.15668 36 A9 -0.01292 -0.00030 0.00108 0.15849 37 A10 0.00264 -0.02548 0.00135 0.17700 38 A11 -0.01086 0.00902 0.00046 0.20891 39 A12 0.02748 0.00489 0.00107 0.21968 40 A13 -0.02091 0.03000 0.00540 0.24675 41 A14 0.03990 -0.06347 0.00005 0.24979 42 A15 -0.00566 -0.00140 0.00046 0.29758 43 A16 -0.01008 -0.02913 -0.00068 0.30244 44 A17 0.01987 0.01994 -0.00058 0.30740 45 A18 -0.01189 -0.03205 -0.00039 0.31035 46 A19 -0.01131 0.01668 0.00109 0.32253 47 A20 0.00587 0.01663 -0.00069 0.32618 48 A21 0.01765 -0.03140 0.00171 0.32806 49 A22 -0.00886 0.01629 0.00154 0.32942 50 A23 0.01949 -0.03221 -0.00137 0.33391 51 A24 0.00317 0.01693 0.00084 0.33549 52 A25 0.00162 0.02321 -0.00182 0.34375 53 A26 0.00489 -0.06562 -0.00085 0.34793 54 A27 -0.00766 0.00067 0.00186 0.35764 55 A28 -0.02036 -0.02678 0.00196 0.38797 56 A29 0.00784 0.02003 0.00142 0.40172 57 A30 0.01101 -0.02939 -0.00036 0.44709 58 A31 0.01045 -0.01497 -0.00368 0.45057 59 A32 0.06130 -0.02476 -0.00123 0.51117 60 A33 0.00556 -0.08433 0.00114 0.59378 61 A34 -0.01184 0.02033 0.00079 0.65652 62 A35 -0.03012 0.02915 0.00070 0.99602 63 A36 0.00633 0.01450 -0.00775 1.08604 64 A37 0.00962 -0.01639 0.000001000.00000 65 A38 0.03706 -0.02190 0.000001000.00000 66 A39 0.01531 -0.08183 0.000001000.00000 67 A40 -0.00728 0.01804 0.000001000.00000 68 A41 -0.02525 0.03244 0.000001000.00000 69 A42 0.00407 0.00958 0.000001000.00000 70 A43 0.01848 -0.01146 0.000001000.00000 71 A44 0.06356 0.00838 0.000001000.00000 72 A45 -0.08218 0.00308 0.000001000.00000 73 A46 0.02044 -0.01278 0.000001000.00000 74 A47 0.06075 0.00957 0.000001000.00000 75 A48 -0.08152 0.00297 0.000001000.00000 76 A49 -0.01858 -0.01377 0.000001000.00000 77 A50 0.02126 0.06359 0.000001000.00000 78 A51 -0.07111 0.05951 0.000001000.00000 79 A52 -0.02171 0.05771 0.000001000.00000 80 A53 0.01711 0.06409 0.000001000.00000 81 D1 -0.11060 -0.00056 0.000001000.00000 82 D2 -0.11020 -0.02702 0.000001000.00000 83 D3 -0.08814 -0.02892 0.000001000.00000 84 D4 -0.14107 0.02459 0.000001000.00000 85 D5 -0.14066 -0.00187 0.000001000.00000 86 D6 -0.11861 -0.00376 0.000001000.00000 87 D7 -0.14323 0.02974 0.000001000.00000 88 D8 -0.14283 0.00328 0.000001000.00000 89 D9 -0.12077 0.00139 0.000001000.00000 90 D10 0.06635 0.10999 0.000001000.00000 91 D11 0.04572 0.04241 0.000001000.00000 92 D12 0.05944 -0.02427 0.000001000.00000 93 D13 0.08036 0.09041 0.000001000.00000 94 D14 0.05974 0.02284 0.000001000.00000 95 D15 0.07346 -0.04384 0.000001000.00000 96 D16 0.09661 0.08854 0.000001000.00000 97 D17 0.07599 0.02096 0.000001000.00000 98 D18 0.08971 -0.04572 0.000001000.00000 99 D19 -0.09482 0.02807 0.000001000.00000 100 D20 -0.11259 0.05622 0.000001000.00000 101 D21 -0.08769 0.04038 0.000001000.00000 102 D22 0.10514 -0.11215 0.000001000.00000 103 D23 0.09803 -0.04748 0.000001000.00000 104 D24 0.09187 0.02204 0.000001000.00000 105 D25 0.10993 -0.09266 0.000001000.00000 106 D26 0.10283 -0.02799 0.000001000.00000 107 D27 0.09666 0.04153 0.000001000.00000 108 D28 0.08159 -0.08901 0.000001000.00000 109 D29 0.07449 -0.02434 0.000001000.00000 110 D30 0.06832 0.04517 0.000001000.00000 111 D31 -0.03941 -0.02665 0.000001000.00000 112 D32 -0.02545 -0.06221 0.000001000.00000 113 D33 -0.03812 -0.03944 0.000001000.00000 114 D34 -0.03577 0.11917 0.000001000.00000 115 D35 -0.10882 0.11154 0.000001000.00000 116 D36 -0.00012 0.03497 0.000001000.00000 117 D37 -0.07317 0.02734 0.000001000.00000 118 D38 -0.01554 -0.01662 0.000001000.00000 119 D39 -0.08859 -0.02425 0.000001000.00000 120 D40 -0.00084 0.01372 0.000001000.00000 121 D41 0.00889 0.01982 0.000001000.00000 122 D42 0.01819 0.01415 0.000001000.00000 123 D43 0.01419 0.00207 0.000001000.00000 124 D44 0.02393 0.00816 0.000001000.00000 125 D45 0.03323 0.00249 0.000001000.00000 126 D46 -0.00144 -0.00495 0.000001000.00000 127 D47 0.00830 0.00114 0.000001000.00000 128 D48 0.01760 -0.00453 0.000001000.00000 129 D49 -0.00929 -0.00483 0.000001000.00000 130 D50 -0.10381 -0.01349 0.000001000.00000 131 D51 0.06225 0.00829 0.000001000.00000 132 D52 -0.03226 -0.00038 0.000001000.00000 133 D53 -0.00757 -0.11498 0.000001000.00000 134 D54 -0.00120 -0.02594 0.000001000.00000 135 D55 -0.00365 0.02016 0.000001000.00000 136 D56 0.08843 -0.11114 0.000001000.00000 137 D57 0.09481 -0.02210 0.000001000.00000 138 D58 0.09236 0.02399 0.000001000.00000 139 D59 0.04306 -0.00628 0.000001000.00000 140 D60 0.02726 -0.01347 0.000001000.00000 141 D61 0.01508 -0.00972 0.000001000.00000 142 D62 0.04266 0.00199 0.000001000.00000 143 D63 0.02686 -0.00520 0.000001000.00000 144 D64 0.01468 -0.00144 0.000001000.00000 145 D65 0.04838 0.00967 0.000001000.00000 146 D66 0.03259 0.00248 0.000001000.00000 147 D67 0.02041 0.00624 0.000001000.00000 148 D68 -0.03609 0.00109 0.000001000.00000 149 D69 -0.07875 0.02498 0.000001000.00000 150 D70 -0.01998 -0.10550 0.000001000.00000 151 D71 0.03247 -0.02448 0.000001000.00000 152 D72 -0.01019 -0.00059 0.000001000.00000 153 D73 0.04858 -0.13107 0.000001000.00000 154 D74 -0.03787 0.11077 0.000001000.00000 155 D75 -0.08053 0.13465 0.000001000.00000 156 D76 -0.02176 0.00417 0.000001000.00000 157 D77 0.12691 0.00404 0.000001000.00000 158 D78 0.10079 -0.01334 0.000001000.00000 159 D79 0.09441 0.02389 0.000001000.00000 160 D80 0.06829 0.00650 0.000001000.00000 161 D81 0.17232 -0.10770 0.000001000.00000 162 D82 0.14620 -0.12508 0.000001000.00000 163 D83 -0.07629 0.01719 0.000001000.00000 164 D84 -0.06608 -0.05895 0.000001000.00000 165 D85 -0.15167 0.09537 0.000001000.00000 166 D86 -0.09983 -0.00169 0.000001000.00000 167 D87 -0.08117 -0.00226 0.000001000.00000 168 D88 -0.07684 -0.02291 0.000001000.00000 169 D89 -0.05818 -0.02348 0.000001000.00000 170 D90 -0.14103 0.10605 0.000001000.00000 171 D91 -0.12236 0.10548 0.000001000.00000 172 D92 -0.02881 -0.01442 0.000001000.00000 173 D93 -0.04631 0.06151 0.000001000.00000 174 D94 0.02380 -0.08794 0.000001000.00000 175 D95 0.13619 0.03821 0.000001000.00000 176 D96 0.12223 0.03872 0.000001000.00000 177 D97 -0.14285 -0.03822 0.000001000.00000 178 D98 -0.12347 -0.02449 0.000001000.00000 179 D99 0.09679 0.05933 0.000001000.00000 180 D100 0.09301 -0.04692 0.000001000.00000 RFO step: Lambda0=9.675283435D-06 Lambda=-8.75801222D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02683901 RMS(Int)= 0.00073587 Iteration 2 RMS(Cart)= 0.00076707 RMS(Int)= 0.00026167 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00026167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87698 0.00076 0.00000 0.00085 0.00112 2.87810 R2 2.82716 -0.00294 0.00000 -0.01063 -0.01078 2.81638 R3 2.12950 -0.00121 0.00000 -0.00213 -0.00213 2.12738 R4 2.12359 -0.00023 0.00000 -0.00174 -0.00161 2.12198 R5 2.81108 0.00251 0.00000 0.00723 0.00705 2.81812 R6 2.12672 0.00070 0.00000 0.00182 0.00182 2.12855 R7 2.11523 0.00126 0.00000 0.00509 0.00510 2.12033 R8 2.62577 0.00272 0.00000 0.00742 0.00744 2.63321 R9 4.09560 0.00046 0.00000 -0.01020 -0.01017 4.08544 R10 2.07925 0.00146 0.00000 0.00405 0.00405 2.08330 R11 2.64718 -0.00264 0.00000 -0.00713 -0.00704 2.64013 R12 2.07977 0.00008 0.00000 0.00010 0.00010 2.07987 R13 2.63139 0.00009 0.00000 0.00081 0.00087 2.63226 R14 2.08301 -0.00123 0.00000 -0.00320 -0.00320 2.07981 R15 4.07814 0.00168 0.00000 0.00701 0.00725 4.08539 R16 2.08455 -0.00064 0.00000 -0.00140 -0.00140 2.08316 R17 2.65816 -0.00008 0.00000 0.00425 0.00380 2.66196 R18 2.81239 0.00128 0.00000 0.00279 0.00276 2.81515 R19 2.06314 0.00091 0.00000 0.00259 0.00225 2.06539 R20 2.81032 0.00100 0.00000 0.00387 0.00385 2.81416 R21 2.06211 0.00148 0.00000 0.00345 0.00331 2.06541 R22 2.66582 -0.00128 0.00000 -0.00331 -0.00323 2.66260 R23 2.31120 -0.00601 0.00000 -0.00488 -0.00488 2.30633 R24 2.66315 -0.00084 0.00000 -0.00109 -0.00101 2.66214 R25 2.31041 -0.00492 0.00000 -0.00410 -0.00410 2.30631 R26 4.04440 0.00029 0.00000 0.11726 0.11730 4.16170 R27 4.36116 0.00056 0.00000 -0.08299 -0.08298 4.27818 A1 1.97820 0.00044 0.00000 0.00452 0.00366 1.98186 A2 1.90186 0.00008 0.00000 0.00234 0.00231 1.90416 A3 1.91956 -0.00020 0.00000 -0.00237 -0.00138 1.91818 A4 1.89221 -0.00064 0.00000 -0.01370 -0.01312 1.87909 A5 1.91325 0.00019 0.00000 0.00623 0.00584 1.91909 A6 1.85442 0.00010 0.00000 0.00267 0.00241 1.85683 A7 1.97997 -0.00076 0.00000 0.00153 0.00074 1.98071 A8 1.89857 0.00010 0.00000 0.00369 0.00363 1.90220 A9 1.92313 0.00050 0.00000 -0.00369 -0.00293 1.92021 A10 1.86466 0.00034 0.00000 0.00776 0.00819 1.87285 A11 1.91749 0.00043 0.00000 0.00635 0.00612 1.92361 A12 1.87623 -0.00062 0.00000 -0.01643 -0.01661 1.85962 A13 2.07784 -0.00034 0.00000 0.00872 0.00853 2.08637 A14 1.67492 -0.00044 0.00000 -0.01192 -0.01229 1.66263 A15 2.02841 0.00057 0.00000 0.00280 0.00299 2.03141 A16 1.69964 -0.00007 0.00000 -0.00809 -0.00784 1.69180 A17 2.10796 -0.00016 0.00000 -0.01189 -0.01185 2.09612 A18 1.68456 0.00035 0.00000 0.02112 0.02123 1.70580 A19 2.05948 -0.00078 0.00000 0.00223 0.00201 2.06149 A20 2.10551 0.00108 0.00000 0.00290 0.00290 2.10841 A21 2.10187 -0.00020 0.00000 -0.00140 -0.00138 2.10050 A22 2.06464 0.00124 0.00000 0.00019 0.00009 2.06473 A23 2.10428 -0.00127 0.00000 -0.00448 -0.00441 2.09987 A24 2.10229 0.00001 0.00000 0.00359 0.00363 2.10592 A25 2.10387 0.00049 0.00000 -0.00464 -0.00474 2.09913 A26 1.63119 0.00034 0.00000 0.01788 0.01745 1.64864 A27 2.02902 -0.00038 0.00000 -0.00280 -0.00280 2.02622 A28 1.68865 -0.00012 0.00000 -0.00321 -0.00304 1.68562 A29 2.09180 -0.00017 0.00000 0.00130 0.00127 2.09307 A30 1.71181 -0.00002 0.00000 0.00247 0.00269 1.71450 A31 1.87691 -0.00066 0.00000 -0.00352 -0.00358 1.87332 A32 1.75404 0.00084 0.00000 0.00566 0.00566 1.75970 A33 1.54031 -0.00010 0.00000 -0.00001 0.00011 1.54042 A34 1.86801 -0.00053 0.00000 -0.00119 -0.00108 1.86694 A35 2.19776 0.00053 0.00000 0.00596 0.00549 2.20324 A36 2.10681 0.00001 0.00000 -0.00585 -0.00550 2.10131 A37 1.87773 0.00044 0.00000 0.00371 0.00364 1.88137 A38 1.72527 0.00003 0.00000 0.00842 0.00843 1.73371 A39 1.55082 -0.00019 0.00000 0.00027 0.00036 1.55118 A40 1.87149 -0.00089 0.00000 -0.00400 -0.00392 1.86757 A41 2.20319 -0.00005 0.00000 -0.00188 -0.00225 2.20093 A42 2.10469 0.00088 0.00000 0.00035 0.00057 2.10526 A43 1.89812 0.00143 0.00000 0.00498 0.00488 1.90300 A44 2.35204 0.00020 0.00000 -0.00032 -0.00028 2.35177 A45 2.03298 -0.00163 0.00000 -0.00465 -0.00460 2.02838 A46 1.90011 0.00096 0.00000 0.00311 0.00298 1.90309 A47 2.34893 0.00062 0.00000 0.00254 0.00259 2.35152 A48 2.03402 -0.00158 0.00000 -0.00555 -0.00550 2.02852 A49 1.88691 -0.00097 0.00000 -0.00279 -0.00280 1.88411 A50 1.80794 0.00043 0.00000 -0.03849 -0.03870 1.76924 A51 1.69119 -0.00049 0.00000 0.02586 0.02544 1.71663 A52 1.79967 -0.00044 0.00000 0.01130 0.01043 1.81010 A53 1.84766 0.00040 0.00000 -0.00673 -0.00740 1.84026 D1 -0.13372 0.00017 0.00000 0.07300 0.07306 -0.06067 D2 1.93878 0.00019 0.00000 0.08622 0.08635 2.02513 D3 -2.29174 -0.00022 0.00000 0.06638 0.06673 -2.22501 D4 -2.24221 0.00064 0.00000 0.08580 0.08572 -2.15649 D5 -0.16970 0.00066 0.00000 0.09902 0.09901 -0.07069 D6 1.88296 0.00025 0.00000 0.07918 0.07939 1.96235 D7 2.01476 0.00058 0.00000 0.08258 0.08228 2.09703 D8 -2.19592 0.00060 0.00000 0.09579 0.09557 -2.10035 D9 -0.14326 0.00019 0.00000 0.07595 0.07595 -0.06731 D10 -0.46156 0.00002 0.00000 -0.05554 -0.05540 -0.51696 D11 1.28255 0.00017 0.00000 -0.04916 -0.04917 1.23339 D12 3.04127 0.00027 0.00000 -0.03763 -0.03763 3.00365 D13 1.65237 -0.00004 0.00000 -0.05930 -0.05934 1.59302 D14 -2.88670 0.00011 0.00000 -0.05292 -0.05311 -2.93982 D15 -1.12799 0.00020 0.00000 -0.04139 -0.04157 -1.16956 D16 -2.61351 -0.00018 0.00000 -0.06035 -0.06065 -2.67416 D17 -0.86940 -0.00002 0.00000 -0.05397 -0.05442 -0.92382 D18 0.88932 0.00007 0.00000 -0.04244 -0.04287 0.84644 D19 -1.68434 -0.00029 0.00000 0.03778 0.03745 -1.64689 D20 0.50180 0.00026 0.00000 0.04622 0.04525 0.54704 D21 2.54300 -0.00034 0.00000 0.03473 0.03408 2.57708 D22 0.67101 -0.00071 0.00000 -0.06237 -0.06252 0.60848 D23 -1.10710 -0.00030 0.00000 -0.04786 -0.04792 -1.15502 D24 -2.85756 -0.00058 0.00000 -0.06612 -0.06613 -2.92369 D25 -1.42091 -0.00061 0.00000 -0.07309 -0.07307 -1.49399 D26 3.08417 -0.00019 0.00000 -0.05858 -0.05847 3.02570 D27 1.33371 -0.00047 0.00000 -0.07684 -0.07668 1.25703 D28 2.83210 -0.00028 0.00000 -0.06124 -0.06112 2.77098 D29 1.05400 0.00013 0.00000 -0.04673 -0.04652 1.00747 D30 -0.69646 -0.00015 0.00000 -0.06499 -0.06473 -0.76119 D31 1.52531 -0.00010 0.00000 0.04185 0.04194 1.56724 D32 -0.66858 0.00021 0.00000 0.03798 0.03871 -0.62987 D33 -2.69146 -0.00007 0.00000 0.03456 0.03506 -2.65640 D34 -0.61800 0.00083 0.00000 0.02200 0.02240 -0.59560 D35 2.71592 0.00025 0.00000 0.00043 0.00067 2.71658 D36 1.14585 0.00019 0.00000 0.00539 0.00535 1.15119 D37 -1.80342 -0.00038 0.00000 -0.01619 -0.01639 -1.81981 D38 2.92862 0.00052 0.00000 0.02232 0.02256 2.95119 D39 -0.02064 -0.00005 0.00000 0.00074 0.00083 -0.01982 D40 1.13379 0.00007 0.00000 -0.00664 -0.00682 1.12696 D41 3.07693 -0.00076 0.00000 -0.00654 -0.00661 3.07032 D42 -1.09793 0.00010 0.00000 -0.00555 -0.00536 -1.10329 D43 -0.96739 0.00053 0.00000 -0.01148 -0.01159 -0.97898 D44 0.97576 -0.00031 0.00000 -0.01138 -0.01138 0.96438 D45 3.08408 0.00056 0.00000 -0.01039 -0.01012 3.07395 D46 -3.10168 0.00063 0.00000 -0.00222 -0.00239 -3.10407 D47 -1.15853 -0.00020 0.00000 -0.00213 -0.00217 -1.16071 D48 0.94979 0.00066 0.00000 -0.00114 -0.00092 0.94887 D49 -0.01215 -0.00033 0.00000 0.00115 0.00119 -0.01096 D50 -2.98884 -0.00021 0.00000 0.00563 0.00551 -2.98333 D51 2.93753 0.00039 0.00000 0.02317 0.02331 2.96085 D52 -0.03916 0.00051 0.00000 0.02765 0.02763 -0.01153 D53 0.56470 0.00045 0.00000 0.01667 0.01629 0.58100 D54 -1.14699 0.00002 0.00000 -0.00150 -0.00143 -1.14841 D55 -2.95102 0.00016 0.00000 -0.00278 -0.00305 -2.95407 D56 -2.74159 0.00021 0.00000 0.01141 0.01117 -2.73042 D57 1.82990 -0.00022 0.00000 -0.00677 -0.00655 1.82335 D58 0.02587 -0.00008 0.00000 -0.00804 -0.00817 0.01769 D59 -1.07940 -0.00040 0.00000 -0.00695 -0.00674 -1.08614 D60 -3.03021 0.00005 0.00000 -0.00684 -0.00673 -3.03694 D61 1.14234 0.00000 0.00000 -0.00130 -0.00157 1.14077 D62 1.03804 0.00014 0.00000 -0.00900 -0.00891 1.02913 D63 -0.91277 0.00059 0.00000 -0.00888 -0.00889 -0.92166 D64 -3.02340 0.00054 0.00000 -0.00335 -0.00374 -3.02714 D65 -3.12390 -0.00007 0.00000 -0.00786 -0.00772 -3.13163 D66 1.20847 0.00037 0.00000 -0.00774 -0.00771 1.20076 D67 -0.90217 0.00033 0.00000 -0.00221 -0.00255 -0.90471 D68 -0.04285 -0.00046 0.00000 0.01309 0.01309 -0.02976 D69 -1.88421 -0.00030 0.00000 0.00375 0.00374 -1.88047 D70 1.73572 -0.00039 0.00000 0.01558 0.01545 1.75117 D71 1.82915 -0.00001 0.00000 0.01750 0.01752 1.84667 D72 -0.01221 0.00015 0.00000 0.00816 0.00817 -0.00404 D73 -2.67547 0.00006 0.00000 0.01999 0.01988 -2.65559 D74 -1.80428 -0.00004 0.00000 0.01316 0.01329 -1.79099 D75 2.63754 0.00012 0.00000 0.00382 0.00394 2.64148 D76 -0.02571 0.00003 0.00000 0.01565 0.01565 -0.01006 D77 1.96281 -0.00069 0.00000 -0.00958 -0.00966 1.95315 D78 -1.19643 -0.00026 0.00000 -0.00263 -0.00269 -1.19912 D79 0.00514 -0.00014 0.00000 -0.00764 -0.00769 -0.00255 D80 3.12908 0.00029 0.00000 -0.00069 -0.00072 3.12836 D81 -2.67549 -0.00030 0.00000 -0.00749 -0.00738 -2.68287 D82 0.44846 0.00013 0.00000 -0.00054 -0.00041 0.44804 D83 -0.73807 0.00084 0.00000 0.02977 0.02984 -0.70823 D84 1.19051 0.00005 0.00000 0.02676 0.02672 1.21723 D85 -2.50403 -0.00008 0.00000 0.02368 0.02366 -2.48037 D86 -1.93268 -0.00031 0.00000 -0.01222 -0.01218 -1.94486 D87 1.21916 -0.00015 0.00000 -0.01287 -0.01281 1.20636 D88 0.01543 -0.00009 0.00000 -0.00602 -0.00604 0.00939 D89 -3.11591 0.00008 0.00000 -0.00668 -0.00667 -3.12257 D90 2.71108 -0.00028 0.00000 -0.01769 -0.01782 2.69326 D91 -0.42026 -0.00011 0.00000 -0.01834 -0.01844 -0.43870 D92 0.61743 0.00069 0.00000 0.02930 0.02940 0.64683 D93 -1.32165 0.00030 0.00000 0.02488 0.02510 -1.29654 D94 2.35597 0.00068 0.00000 0.03929 0.03949 2.39546 D95 -0.01216 0.00000 0.00000 0.00119 0.00119 -0.01097 D96 3.12130 -0.00012 0.00000 0.00172 0.00170 3.12300 D97 0.00458 0.00008 0.00000 0.00384 0.00387 0.00844 D98 -3.12297 -0.00028 0.00000 -0.00177 -0.00173 -3.12469 D99 0.46984 -0.00015 0.00000 -0.05624 -0.05571 0.41413 D100 -0.23822 -0.00043 0.00000 -0.05333 -0.05350 -0.29171 Item Value Threshold Converged? Maximum Force 0.006010 0.000450 NO RMS Force 0.000896 0.000300 NO Maximum Displacement 0.156644 0.001800 NO RMS Displacement 0.026813 0.001200 NO Predicted change in Energy=-5.108474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.370725 -0.751080 -0.594493 2 6 0 2.387439 0.771378 -0.556351 3 6 0 1.292847 1.357242 0.269826 4 6 0 0.870430 0.694307 1.420366 5 6 0 0.889025 -0.702666 1.419620 6 6 0 1.315457 -1.356810 0.266140 7 6 0 -0.318549 -0.720077 -0.998134 8 6 0 -0.308429 0.688376 -1.019526 9 6 0 -1.474356 1.144554 -0.213172 10 6 0 -1.488062 -1.133951 -0.173400 11 8 0 -2.155867 0.017606 0.287596 12 8 0 -1.967830 -2.205451 0.160067 13 8 0 -1.942425 2.232555 0.081241 14 1 0 3.365849 -1.139424 -0.239174 15 1 0 2.251993 -1.105670 -1.653302 16 1 0 3.363550 1.116167 -0.112442 17 1 0 2.348038 1.182214 -1.599720 18 1 0 1.125604 2.441741 0.163728 19 1 0 0.384350 1.243564 2.240976 20 1 0 0.427066 -1.264809 2.245383 21 1 0 1.175820 -2.445881 0.168064 22 1 0 0.070480 -1.380861 -1.776961 23 1 0 0.098471 1.317494 -1.815281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523027 0.000000 3 C 2.520692 1.491287 0.000000 4 C 2.898220 2.492923 1.393435 0.000000 5 C 2.500886 2.884877 2.393391 1.397097 0.000000 6 C 1.490365 2.520877 2.714148 2.395280 1.392934 7 C 2.719574 3.121215 2.918831 3.043566 2.702605 8 C 3.070920 2.736627 2.161920 2.709763 3.052594 9 C 4.303891 3.894932 2.817080 2.892956 3.415231 10 C 3.900532 4.335486 3.759780 3.383061 2.893832 11 O 4.675359 4.682099 3.699807 3.301449 3.327406 12 O 4.637630 5.323827 4.830822 4.248843 3.465033 13 O 5.287906 4.614031 3.356892 3.474423 4.292306 14 H 1.125760 2.170035 3.284777 3.513368 3.012809 15 H 1.122902 2.178292 3.268687 3.820480 3.385698 16 H 2.169029 1.126378 2.119447 2.956876 3.432003 17 H 2.179133 1.122033 2.153895 3.397395 3.846805 18 H 3.509890 2.213787 1.102437 2.167436 3.394191 19 H 3.995519 3.472803 2.173412 1.100618 2.171896 20 H 3.479457 3.979803 3.395225 2.171488 1.100588 21 H 2.209444 3.513340 3.806284 3.394452 2.165051 22 H 2.661950 3.389738 3.630527 3.894758 3.368694 23 H 3.306427 2.668806 2.403287 3.384331 3.894947 6 7 8 9 10 6 C 0.000000 7 C 2.161897 0.000000 8 C 2.910795 1.408651 0.000000 9 C 3.777515 2.330000 1.489191 0.000000 10 C 2.846504 1.489711 2.329879 2.278893 0.000000 11 O 3.733573 2.360722 2.360408 1.408985 1.408745 12 O 3.392848 2.503576 3.538259 3.406664 1.220446 13 O 4.850930 3.538369 2.503222 1.220456 3.406559 14 H 2.122900 3.785058 4.177335 5.352086 4.854360 15 H 2.150449 2.680600 3.189990 4.585102 4.022304 16 H 3.233207 4.208812 3.806473 4.839038 5.348354 17 H 3.315765 3.330361 2.763570 4.066279 4.702624 18 H 3.804671 3.665050 2.555549 2.929938 4.441900 19 H 3.395421 3.852504 3.379209 3.080168 3.871397 20 H 2.171429 3.372399 3.874985 3.932548 3.087936 21 H 1.102358 2.563505 3.665642 4.478840 2.988985 22 H 2.392658 1.092955 2.235849 3.348085 2.249762 23 H 3.600732 2.234576 1.092970 2.251765 3.349991 11 12 13 14 15 11 O 0.000000 12 O 2.234636 0.000000 13 O 2.234757 4.438778 0.000000 14 H 5.666176 5.453800 6.296879 0.000000 15 H 4.945509 4.722789 5.634317 1.800437 0.000000 16 H 5.641882 6.287370 5.425607 2.259150 2.923417 17 H 5.020301 5.761929 4.726194 2.876983 2.290526 18 H 4.081645 5.582628 3.076258 4.243321 4.141796 19 H 3.430943 4.664615 3.325123 4.551825 4.916543 20 H 3.485550 3.311929 4.746530 3.850349 4.307601 21 H 4.145261 3.152841 5.623056 2.582421 2.504334 22 H 3.342862 2.930313 4.534476 3.644522 2.202276 23 H 3.345719 4.536820 2.932471 4.381361 3.245862 16 17 18 19 20 16 H 0.000000 17 H 1.802116 0.000000 18 H 2.615687 2.488071 0.000000 19 H 3.798742 4.314021 2.509990 0.000000 20 H 4.455483 4.945995 4.308104 2.508741 0.000000 21 H 4.189634 4.202645 4.887882 4.305276 2.504160 22 H 4.455343 3.433371 4.414957 4.809360 4.039786 23 H 3.687945 2.263917 2.497080 4.066991 4.823407 21 22 23 21 H 0.000000 22 H 2.477734 0.000000 23 H 4.388318 2.698772 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.394393 0.745582 -0.546247 2 6 0 -2.409678 -0.776161 -0.485632 3 6 0 -1.292071 -1.350211 0.317709 4 6 0 -0.837500 -0.670780 1.446159 5 6 0 -0.856426 0.726039 1.425734 6 6 0 -1.315394 1.363507 0.275408 7 6 0 0.282424 0.708258 -1.025139 8 6 0 0.272025 -0.700354 -1.025864 9 6 0 1.460350 -1.145032 -0.246225 10 6 0 1.474654 1.133807 -0.239815 11 8 0 2.155466 -0.011081 0.218756 12 8 0 1.963398 2.209932 0.064445 13 8 0 1.936790 -2.228744 0.050566 14 1 0 -3.379181 1.139205 -0.168637 15 1 0 -2.305674 1.084799 -1.613003 16 1 0 -3.372793 -1.114317 -0.009409 17 1 0 -2.399646 -1.202053 -1.523645 18 1 0 -1.127641 -2.436162 0.222630 19 1 0 -0.328327 -1.208198 2.260582 20 1 0 -0.371473 1.299984 2.229911 21 1 0 -1.178829 2.451021 0.157687 22 1 0 -0.128583 1.357778 -1.802152 23 1 0 -0.157029 -1.340843 -1.800634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580774 0.8577400 0.6508036 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 468.6116354541 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003417 -0.000409 0.000971 Ang= -0.41 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) = -0.514436189554E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-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 0.000140210 0.000238934 -0.000177267 2 6 -0.000463074 0.000115521 0.000342124 3 6 0.000370184 -0.000119383 -0.000307958 4 6 -0.000116813 0.000120539 -0.000273007 5 6 0.000107725 -0.000081288 0.000154292 6 6 -0.000203227 -0.000095469 -0.000003754 7 6 -0.000133462 0.000043723 0.000051967 8 6 0.000029658 -0.000089934 0.000208908 9 6 0.000167929 -0.000175612 -0.000191653 10 6 0.000310932 0.000025033 -0.000126348 11 8 0.000042764 0.000035442 -0.000054876 12 8 -0.000099267 -0.000179624 0.000054819 13 8 -0.000109335 0.000298117 0.000099057 14 1 0.000029668 0.000025621 0.000180791 15 1 0.000253674 -0.000028179 0.000093190 16 1 -0.000055693 0.000169267 -0.000198499 17 1 -0.000195464 -0.000084777 -0.000009925 18 1 0.000154308 -0.000120424 0.000141860 19 1 0.000093440 0.000003894 -0.000006441 20 1 -0.000065579 -0.000031383 0.000046780 21 1 -0.000102538 -0.000073589 0.000034342 22 1 -0.000215885 0.000040997 -0.000202070 23 1 0.000059844 -0.000037426 0.000143670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463074 RMS 0.000160229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000510431 RMS 0.000077034 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 11 12 13 15 16 18 19 20 21 22 24 25 28 29 33 34 35 36 37 38 39 40 41 43 44 45 48 49 50 51 52 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 0 0 0 0 0 Eigenvalues --- -0.05576 0.00072 0.00265 0.00616 0.00807 Eigenvalues --- 0.00910 0.01578 0.01656 0.01695 0.01786 Eigenvalues --- 0.02074 0.02258 0.02408 0.03068 0.03264 Eigenvalues --- 0.03422 0.03618 0.03733 0.04238 0.04344 Eigenvalues --- 0.04706 0.05388 0.05973 0.06347 0.06809 Eigenvalues --- 0.06983 0.07250 0.07477 0.08054 0.08831 Eigenvalues --- 0.09068 0.10779 0.11349 0.14008 0.15719 Eigenvalues --- 0.15860 0.17749 0.20834 0.21969 0.24776 Eigenvalues --- 0.24980 0.29822 0.30335 0.30699 0.31029 Eigenvalues --- 0.32334 0.32647 0.32812 0.32912 0.33393 Eigenvalues --- 0.33560 0.34384 0.34794 0.35780 0.38824 Eigenvalues --- 0.40200 0.44701 0.45076 0.51168 0.59381 Eigenvalues --- 0.65690 0.99602 1.086481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D75 D73 R17 1 0.54650 0.54312 0.13293 -0.13204 -0.12627 D34 D82 R13 R8 R11 1 0.12025 -0.11983 -0.11976 -0.11808 0.11560 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.07372 0.00221 -0.00002 -0.05576 2 R2 -0.04758 -0.01661 -0.00034 0.00072 3 R3 0.05898 0.00631 -0.00016 0.00265 4 R4 0.05784 0.00402 0.00005 0.00616 5 R5 -0.04418 -0.02507 -0.00002 0.00807 6 R6 0.06024 0.00382 -0.00005 0.00910 7 R7 0.05706 0.00342 -0.00003 0.01578 8 R8 0.01867 -0.11808 -0.00003 0.01656 9 R9 -0.31144 0.54312 -0.00005 0.01695 10 R10 0.03433 -0.00352 -0.00002 0.01786 11 R11 -0.02272 0.11560 0.00001 0.02074 12 R12 0.02921 0.00235 0.00000 0.02258 13 R13 0.01662 -0.11976 -0.00009 0.02408 14 R14 0.02915 0.00238 0.00003 0.03068 15 R15 -0.31152 0.54650 0.00002 0.03264 16 R16 0.03418 -0.00131 -0.00002 0.03422 17 R17 0.04821 -0.12627 -0.00004 0.03618 18 R18 0.02425 0.00881 0.00001 0.03733 19 R19 0.02812 -0.00552 0.00001 0.04238 20 R20 0.02292 0.00849 -0.00008 0.04344 21 R21 0.02757 -0.00522 -0.00007 0.04706 22 R22 0.02024 0.00111 0.00001 0.05388 23 R23 0.04025 -0.00187 0.00007 0.05973 24 R24 0.01980 0.00086 0.00005 0.06347 25 R25 0.04023 -0.00222 -0.00008 0.06809 26 R26 -0.28474 0.04646 0.00012 0.06983 27 R27 -0.15949 0.05139 0.00001 0.07250 28 A1 0.01228 0.01515 0.00008 0.07477 29 A2 -0.00369 -0.01245 0.00008 0.08054 30 A3 -0.02338 0.00078 -0.00009 0.08831 31 A4 0.01512 -0.02084 0.00004 0.09068 32 A5 -0.01462 0.01370 -0.00002 0.10779 33 A6 0.01562 0.00213 0.00010 0.11349 34 A7 0.00909 0.02083 0.00021 0.14008 35 A8 -0.00523 -0.01426 -0.00001 0.15719 36 A9 -0.02180 0.00133 0.00001 0.15860 37 A10 0.00892 -0.02547 0.00002 0.17749 38 A11 -0.00722 0.01146 0.00014 0.20834 39 A12 0.01784 0.00408 0.00007 0.21969 40 A13 -0.01094 0.02810 -0.00060 0.24776 41 A14 0.03099 -0.06195 0.00004 0.24980 42 A15 -0.00502 0.00040 0.00009 0.29822 43 A16 -0.02848 -0.02932 -0.00009 0.30335 44 A17 0.01616 0.02027 0.00007 0.30699 45 A18 -0.00220 -0.03326 0.00006 0.31029 46 A19 -0.01069 0.01615 0.00014 0.32334 47 A20 0.01058 0.01687 0.00006 0.32647 48 A21 0.01603 -0.03132 -0.00012 0.32812 49 A22 -0.00831 0.01624 0.00011 0.32912 50 A23 0.01587 -0.03222 0.00014 0.33393 51 A24 0.00843 0.01658 -0.00013 0.33560 52 A25 0.00321 0.02398 0.00007 0.34384 53 A26 0.01674 -0.06419 0.00009 0.34794 54 A27 -0.01213 0.00105 -0.00006 0.35780 55 A28 -0.03590 -0.02667 -0.00010 0.38824 56 A29 0.01371 0.02138 -0.00020 0.40200 57 A30 0.00759 -0.03165 -0.00004 0.44701 58 A31 0.00723 -0.01460 0.00022 0.45076 59 A32 0.07462 -0.02553 0.00006 0.51168 60 A33 -0.00664 -0.08383 -0.00008 0.59381 61 A34 -0.01460 0.01987 -0.00015 0.65690 62 A35 -0.02307 0.02973 -0.00008 0.99602 63 A36 0.00394 0.01462 0.00036 1.08648 64 A37 0.01513 -0.01734 0.000001000.00000 65 A38 0.04576 -0.02081 0.000001000.00000 66 A39 0.00603 -0.08149 0.000001000.00000 67 A40 -0.01279 0.01812 0.000001000.00000 68 A41 -0.02541 0.03270 0.000001000.00000 69 A42 0.00758 0.01060 0.000001000.00000 70 A43 0.02853 -0.01162 0.000001000.00000 71 A44 0.07999 0.00770 0.000001000.00000 72 A45 -0.10867 0.00392 0.000001000.00000 73 A46 0.02895 -0.01284 0.000001000.00000 74 A47 0.07952 0.00876 0.000001000.00000 75 A48 -0.10865 0.00396 0.000001000.00000 76 A49 -0.02816 -0.01311 0.000001000.00000 77 A50 -0.00315 0.06064 0.000001000.00000 78 A51 -0.05816 0.05806 0.000001000.00000 79 A52 -0.00633 0.05951 0.000001000.00000 80 A53 0.02700 0.06147 0.000001000.00000 81 D1 -0.06642 0.00018 0.000001000.00000 82 D2 -0.05294 -0.02859 0.000001000.00000 83 D3 -0.04680 -0.03116 0.000001000.00000 84 D4 -0.09105 0.02554 0.000001000.00000 85 D5 -0.07758 -0.00322 0.000001000.00000 86 D6 -0.07143 -0.00579 0.000001000.00000 87 D7 -0.09453 0.02970 0.000001000.00000 88 D8 -0.08106 0.00093 0.000001000.00000 89 D9 -0.07491 -0.00164 0.000001000.00000 90 D10 0.04538 0.10855 0.000001000.00000 91 D11 0.01405 0.04273 0.000001000.00000 92 D12 0.02907 -0.02586 0.000001000.00000 93 D13 0.05905 0.08787 0.000001000.00000 94 D14 0.02771 0.02205 0.000001000.00000 95 D15 0.04274 -0.04654 0.000001000.00000 96 D16 0.07828 0.08606 0.000001000.00000 97 D17 0.04695 0.02024 0.000001000.00000 98 D18 0.06197 -0.04835 0.000001000.00000 99 D19 -0.08122 0.02871 0.000001000.00000 100 D20 -0.09241 0.05830 0.000001000.00000 101 D21 -0.07340 0.04187 0.000001000.00000 102 D22 0.05373 -0.11220 0.000001000.00000 103 D23 0.07078 -0.04683 0.000001000.00000 104 D24 0.05799 0.02327 0.000001000.00000 105 D25 0.04855 -0.08968 0.000001000.00000 106 D26 0.06560 -0.02431 0.000001000.00000 107 D27 0.05281 0.04579 0.000001000.00000 108 D28 0.02617 -0.08630 0.000001000.00000 109 D29 0.04322 -0.02093 0.000001000.00000 110 D30 0.03043 0.04917 0.000001000.00000 111 D31 -0.00773 -0.02584 0.000001000.00000 112 D32 0.00143 -0.06174 0.000001000.00000 113 D33 -0.01533 -0.03976 0.000001000.00000 114 D34 -0.00536 0.12025 0.000001000.00000 115 D35 -0.11218 0.11211 0.000001000.00000 116 D36 0.01146 0.03649 0.000001000.00000 117 D37 -0.09536 0.02835 0.000001000.00000 118 D38 -0.00471 -0.01592 0.000001000.00000 119 D39 -0.11153 -0.02406 0.000001000.00000 120 D40 -0.00424 0.01207 0.000001000.00000 121 D41 0.00506 0.01813 0.000001000.00000 122 D42 0.01730 0.01269 0.000001000.00000 123 D43 0.00599 0.00072 0.000001000.00000 124 D44 0.01529 0.00678 0.000001000.00000 125 D45 0.02753 0.00134 0.000001000.00000 126 D46 -0.00353 -0.00581 0.000001000.00000 127 D47 0.00577 0.00025 0.000001000.00000 128 D48 0.01801 -0.00519 0.000001000.00000 129 D49 -0.01165 -0.00651 0.000001000.00000 130 D50 -0.11828 -0.01222 0.000001000.00000 131 D51 0.09413 0.00646 0.000001000.00000 132 D52 -0.01251 0.00075 0.000001000.00000 133 D53 -0.01024 -0.11223 0.000001000.00000 134 D54 -0.00873 -0.02548 0.000001000.00000 135 D55 0.00102 0.02297 0.000001000.00000 136 D56 0.09752 -0.11142 0.000001000.00000 137 D57 0.09903 -0.02466 0.000001000.00000 138 D58 0.10878 0.02378 0.000001000.00000 139 D59 0.04707 -0.00733 0.000001000.00000 140 D60 0.02994 -0.01380 0.000001000.00000 141 D61 0.02145 -0.00962 0.000001000.00000 142 D62 0.04760 0.00114 0.000001000.00000 143 D63 0.03047 -0.00533 0.000001000.00000 144 D64 0.02199 -0.00115 0.000001000.00000 145 D65 0.05485 0.00974 0.000001000.00000 146 D66 0.03772 0.00328 0.000001000.00000 147 D67 0.02924 0.00745 0.000001000.00000 148 D68 -0.03312 0.00104 0.000001000.00000 149 D69 -0.08554 0.02398 0.000001000.00000 150 D70 -0.02508 -0.10555 0.000001000.00000 151 D71 0.04789 -0.02546 0.000001000.00000 152 D72 -0.00452 -0.00252 0.000001000.00000 153 D73 0.05594 -0.13204 0.000001000.00000 154 D74 -0.01959 0.10999 0.000001000.00000 155 D75 -0.07200 0.13293 0.000001000.00000 156 D76 -0.01154 0.00341 0.000001000.00000 157 D77 0.14349 0.00640 0.000001000.00000 158 D78 0.11919 -0.00871 0.000001000.00000 159 D79 0.11004 0.02623 0.000001000.00000 160 D80 0.08573 0.01112 0.000001000.00000 161 D81 0.18156 -0.10472 0.000001000.00000 162 D82 0.15726 -0.11983 0.000001000.00000 163 D83 -0.06894 0.01574 0.000001000.00000 164 D84 -0.07044 -0.06015 0.000001000.00000 165 D85 -0.15212 0.09380 0.000001000.00000 166 D86 -0.13297 -0.00033 0.000001000.00000 167 D87 -0.11039 -0.00074 0.000001000.00000 168 D88 -0.10222 -0.02199 0.000001000.00000 169 D89 -0.07965 -0.02240 0.000001000.00000 170 D90 -0.16939 0.10628 0.000001000.00000 171 D91 -0.14682 0.10586 0.000001000.00000 172 D92 -0.00118 -0.01651 0.000001000.00000 173 D93 -0.01829 0.05999 0.000001000.00000 174 D94 0.05641 -0.08857 0.000001000.00000 175 D95 0.17128 0.03863 0.000001000.00000 176 D96 0.15442 0.03900 0.000001000.00000 177 D97 -0.17420 -0.04008 0.000001000.00000 178 D98 -0.15607 -0.02817 0.000001000.00000 179 D99 0.07992 0.05654 0.000001000.00000 180 D100 0.05263 -0.04781 0.000001000.00000 RFO step: Lambda0=6.040546494D-09 Lambda=-1.45985711D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02868130 RMS(Int)= 0.00071425 Iteration 2 RMS(Cart)= 0.00076398 RMS(Int)= 0.00023791 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00023791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87810 -0.00005 0.00000 -0.00025 -0.00016 2.87795 R2 2.81638 0.00018 0.00000 0.00256 0.00240 2.81878 R3 2.12738 0.00007 0.00000 0.00144 0.00144 2.12882 R4 2.12198 -0.00004 0.00000 -0.00088 -0.00076 2.12122 R5 2.81812 -0.00051 0.00000 -0.00674 -0.00684 2.81128 R6 2.12855 -0.00007 0.00000 -0.00096 -0.00096 2.12758 R7 2.12033 -0.00004 0.00000 0.00025 0.00036 2.12070 R8 2.63321 -0.00011 0.00000 -0.00141 -0.00130 2.63191 R9 4.08544 -0.00003 0.00000 -0.00002 -0.00008 4.08536 R10 2.08330 -0.00016 0.00000 -0.00111 -0.00111 2.08220 R11 2.64013 0.00010 0.00000 0.00064 0.00087 2.64100 R12 2.07987 -0.00004 0.00000 -0.00018 -0.00018 2.07969 R13 2.63226 0.00003 0.00000 0.00061 0.00070 2.63297 R14 2.07981 0.00008 0.00000 0.00068 0.00068 2.08049 R15 4.08539 -0.00001 0.00000 0.00288 0.00280 4.08819 R16 2.08316 0.00008 0.00000 0.00068 0.00068 2.08384 R17 2.66196 -0.00003 0.00000 -0.00128 -0.00164 2.66033 R18 2.81515 -0.00020 0.00000 -0.00193 -0.00194 2.81321 R19 2.06539 0.00006 0.00000 -0.00033 -0.00047 2.06492 R20 2.81416 -0.00012 0.00000 -0.00024 -0.00025 2.81391 R21 2.06541 -0.00015 0.00000 -0.00088 -0.00105 2.06436 R22 2.66260 0.00001 0.00000 0.00016 0.00020 2.66279 R23 2.30633 0.00033 0.00000 0.00095 0.00095 2.30728 R24 2.66214 0.00007 0.00000 0.00099 0.00102 2.66317 R25 2.30631 0.00021 0.00000 0.00073 0.00073 2.30704 R26 4.16170 0.00018 0.00000 0.06181 0.06196 4.22366 R27 4.27818 -0.00019 0.00000 -0.06232 -0.06227 4.21592 A1 1.98186 0.00002 0.00000 0.00053 -0.00010 1.98176 A2 1.90416 0.00001 0.00000 -0.00104 -0.00106 1.90310 A3 1.91818 -0.00003 0.00000 0.00055 0.00127 1.91945 A4 1.87909 -0.00003 0.00000 -0.00328 -0.00289 1.87620 A5 1.91909 0.00000 0.00000 0.00287 0.00251 1.92160 A6 1.85683 0.00003 0.00000 0.00023 0.00015 1.85697 A7 1.98071 0.00004 0.00000 0.00262 0.00191 1.98262 A8 1.90220 0.00005 0.00000 0.00254 0.00255 1.90475 A9 1.92021 -0.00005 0.00000 -0.00090 -0.00024 1.91996 A10 1.87285 -0.00006 0.00000 0.00167 0.00205 1.87490 A11 1.92361 0.00005 0.00000 -0.00200 -0.00220 1.92141 A12 1.85962 -0.00004 0.00000 -0.00424 -0.00437 1.85525 A13 2.08637 0.00006 0.00000 0.00833 0.00823 2.09460 A14 1.66263 0.00004 0.00000 -0.00753 -0.00805 1.65458 A15 2.03141 -0.00003 0.00000 -0.00385 -0.00375 2.02766 A16 1.69180 -0.00005 0.00000 -0.00404 -0.00379 1.68801 A17 2.09612 -0.00004 0.00000 -0.00265 -0.00260 2.09352 A18 1.70580 0.00004 0.00000 0.00703 0.00718 1.71298 A19 2.06149 0.00011 0.00000 0.00273 0.00254 2.06403 A20 2.10841 -0.00007 0.00000 -0.00182 -0.00173 2.10667 A21 2.10050 -0.00003 0.00000 -0.00061 -0.00052 2.09998 A22 2.06473 -0.00015 0.00000 -0.00240 -0.00261 2.06212 A23 2.09987 0.00007 0.00000 0.00048 0.00058 2.10045 A24 2.10592 0.00008 0.00000 0.00203 0.00213 2.10805 A25 2.09913 -0.00009 0.00000 -0.00705 -0.00713 2.09200 A26 1.64864 -0.00004 0.00000 0.00566 0.00513 1.65376 A27 2.02622 0.00009 0.00000 0.00437 0.00443 2.03065 A28 1.68562 0.00005 0.00000 0.00414 0.00439 1.69000 A29 2.09307 0.00000 0.00000 0.00033 0.00038 2.09345 A30 1.71450 0.00000 0.00000 -0.00379 -0.00364 1.71086 A31 1.87332 -0.00003 0.00000 0.00391 0.00365 1.87698 A32 1.75970 -0.00009 0.00000 -0.01888 -0.01867 1.74103 A33 1.54042 0.00009 0.00000 0.01089 0.01088 1.55130 A34 1.86694 0.00007 0.00000 0.00097 0.00103 1.86796 A35 2.20324 -0.00006 0.00000 -0.00191 -0.00221 2.20104 A36 2.10131 -0.00001 0.00000 0.00185 0.00213 2.10344 A37 1.88137 0.00004 0.00000 -0.00274 -0.00304 1.87833 A38 1.73371 0.00003 0.00000 0.01112 0.01133 1.74504 A39 1.55118 -0.00005 0.00000 -0.00423 -0.00422 1.54696 A40 1.86757 0.00004 0.00000 0.00045 0.00052 1.86809 A41 2.20093 0.00000 0.00000 0.00142 0.00119 2.20213 A42 2.10526 -0.00005 0.00000 -0.00348 -0.00328 2.10198 A43 1.90300 -0.00009 0.00000 -0.00110 -0.00117 1.90184 A44 2.35177 0.00004 0.00000 0.00084 0.00087 2.35264 A45 2.02838 0.00005 0.00000 0.00026 0.00029 2.02868 A46 1.90309 -0.00008 0.00000 -0.00092 -0.00098 1.90211 A47 2.35152 0.00006 0.00000 0.00106 0.00109 2.35261 A48 2.02852 0.00003 0.00000 -0.00018 -0.00015 2.02838 A49 1.88411 0.00006 0.00000 0.00059 0.00056 1.88468 A50 1.76924 0.00002 0.00000 -0.02569 -0.02637 1.74287 A51 1.71663 -0.00003 0.00000 0.02994 0.02944 1.74607 A52 1.81010 -0.00010 0.00000 0.01653 0.01541 1.82551 A53 1.84026 0.00002 0.00000 -0.01837 -0.01935 1.82090 D1 -0.06067 0.00007 0.00000 0.06785 0.06787 0.00720 D2 2.02513 0.00006 0.00000 0.07341 0.07348 2.09861 D3 -2.22501 0.00001 0.00000 0.06925 0.06955 -2.15546 D4 -2.15649 0.00009 0.00000 0.07240 0.07235 -2.08414 D5 -0.07069 0.00008 0.00000 0.07795 0.07796 0.00727 D6 1.96235 0.00003 0.00000 0.07380 0.07403 2.03638 D7 2.09703 0.00006 0.00000 0.07241 0.07207 2.16910 D8 -2.10035 0.00006 0.00000 0.07797 0.07768 -2.02268 D9 -0.06731 0.00001 0.00000 0.07382 0.07375 0.00644 D10 -0.51696 -0.00006 0.00000 -0.04991 -0.04970 -0.56665 D11 1.23339 -0.00005 0.00000 -0.04292 -0.04281 1.19058 D12 3.00365 -0.00005 0.00000 -0.04349 -0.04345 2.96019 D13 1.59302 -0.00006 0.00000 -0.05317 -0.05311 1.53991 D14 -2.93982 -0.00004 0.00000 -0.04618 -0.04622 -2.98604 D15 -1.16956 -0.00005 0.00000 -0.04676 -0.04687 -1.21643 D16 -2.67416 -0.00004 0.00000 -0.05321 -0.05322 -2.72738 D17 -0.92382 -0.00002 0.00000 -0.04622 -0.04633 -0.97015 D18 0.84644 -0.00003 0.00000 -0.04679 -0.04698 0.79947 D19 -1.64689 0.00002 0.00000 0.04778 0.04778 -1.59910 D20 0.54704 0.00002 0.00000 0.05088 0.05034 0.59738 D21 2.57708 0.00001 0.00000 0.04860 0.04829 2.62537 D22 0.60848 -0.00004 0.00000 -0.05145 -0.05165 0.55684 D23 -1.15502 -0.00002 0.00000 -0.04395 -0.04403 -1.19905 D24 -2.92369 -0.00008 0.00000 -0.04722 -0.04724 -2.97093 D25 -1.49399 -0.00009 0.00000 -0.05740 -0.05745 -1.55144 D26 3.02570 -0.00007 0.00000 -0.04989 -0.04983 2.97586 D27 1.25703 -0.00014 0.00000 -0.05317 -0.05305 1.20398 D28 2.77098 -0.00003 0.00000 -0.05226 -0.05226 2.71871 D29 1.00747 -0.00001 0.00000 -0.04475 -0.04464 0.96283 D30 -0.76119 -0.00008 0.00000 -0.04803 -0.04786 -0.80905 D31 1.56724 0.00005 0.00000 0.04414 0.04411 1.61135 D32 -0.62987 -0.00001 0.00000 0.04286 0.04341 -0.58646 D33 -2.65640 0.00006 0.00000 0.04426 0.04453 -2.61187 D34 -0.59560 -0.00003 0.00000 0.00728 0.00755 -0.58805 D35 2.71658 -0.00006 0.00000 0.00538 0.00564 2.72222 D36 1.15119 0.00001 0.00000 -0.00209 -0.00236 1.14884 D37 -1.81981 -0.00003 0.00000 -0.00399 -0.00427 -1.82408 D38 2.95119 0.00002 0.00000 0.00303 0.00311 2.95430 D39 -0.01982 -0.00002 0.00000 0.00113 0.00120 -0.01862 D40 1.12696 -0.00002 0.00000 -0.02484 -0.02493 1.10203 D41 3.07032 0.00005 0.00000 -0.02064 -0.02066 3.04967 D42 -1.10329 -0.00001 0.00000 -0.02409 -0.02391 -1.12720 D43 -0.97898 -0.00007 0.00000 -0.03116 -0.03114 -1.01012 D44 0.96438 -0.00001 0.00000 -0.02696 -0.02686 0.93752 D45 3.07395 -0.00007 0.00000 -0.03041 -0.03012 3.04383 D46 -3.10407 -0.00003 0.00000 -0.02907 -0.02918 -3.13325 D47 -1.16071 0.00003 0.00000 -0.02487 -0.02490 -1.18561 D48 0.94887 -0.00003 0.00000 -0.02833 -0.02816 0.92071 D49 -0.01096 -0.00001 0.00000 0.01379 0.01380 0.00284 D50 -2.98333 -0.00001 0.00000 0.01291 0.01289 -2.97044 D51 2.96085 0.00002 0.00000 0.01556 0.01558 2.97643 D52 -0.01153 0.00002 0.00000 0.01467 0.01468 0.00315 D53 0.58100 -0.00003 0.00000 0.00557 0.00529 0.58629 D54 -1.14841 0.00000 0.00000 -0.00214 -0.00187 -1.15028 D55 -2.95407 -0.00003 0.00000 -0.00031 -0.00038 -2.95446 D56 -2.73042 -0.00004 0.00000 0.00630 0.00604 -2.72438 D57 1.82335 0.00000 0.00000 -0.00141 -0.00112 1.82223 D58 0.01769 -0.00003 0.00000 0.00042 0.00036 0.01806 D59 -1.08614 0.00005 0.00000 -0.02567 -0.02562 -1.11176 D60 -3.03694 0.00002 0.00000 -0.02025 -0.02026 -3.05720 D61 1.14077 0.00002 0.00000 -0.02288 -0.02310 1.11767 D62 1.02913 -0.00004 0.00000 -0.03117 -0.03122 0.99792 D63 -0.92166 -0.00007 0.00000 -0.02574 -0.02586 -0.94752 D64 -3.02714 -0.00007 0.00000 -0.02838 -0.02870 -3.05584 D65 -3.13163 -0.00003 0.00000 -0.03068 -0.03059 3.12097 D66 1.20076 -0.00006 0.00000 -0.02525 -0.02523 1.17553 D67 -0.90471 -0.00006 0.00000 -0.02789 -0.02807 -0.93278 D68 -0.02976 0.00011 0.00000 0.03719 0.03721 0.00745 D69 -1.88047 0.00004 0.00000 0.02559 0.02546 -1.85502 D70 1.75117 0.00008 0.00000 0.03001 0.02971 1.78088 D71 1.84667 0.00003 0.00000 0.01794 0.01811 1.86478 D72 -0.00404 -0.00004 0.00000 0.00634 0.00636 0.00231 D73 -2.65559 0.00000 0.00000 0.01077 0.01061 -2.64498 D74 -1.79099 0.00003 0.00000 0.02052 0.02088 -1.77011 D75 2.64148 -0.00003 0.00000 0.00892 0.00913 2.65061 D76 -0.01006 0.00001 0.00000 0.01334 0.01338 0.00332 D77 1.95315 -0.00002 0.00000 -0.01057 -0.01069 1.94246 D78 -1.19912 -0.00004 0.00000 -0.01453 -0.01463 -1.21376 D79 -0.00255 0.00003 0.00000 -0.00750 -0.00749 -0.01004 D80 3.12836 0.00001 0.00000 -0.01146 -0.01143 3.11693 D81 -2.68287 0.00004 0.00000 -0.00863 -0.00862 -2.69148 D82 0.44804 0.00002 0.00000 -0.01259 -0.01256 0.43548 D83 -0.70823 0.00000 0.00000 0.03637 0.03667 -0.67156 D84 1.21723 0.00002 0.00000 0.04923 0.04914 1.26637 D85 -2.48037 0.00004 0.00000 0.05170 0.05174 -2.42863 D86 -1.94486 -0.00004 0.00000 -0.00479 -0.00463 -1.94950 D87 1.20636 -0.00005 0.00000 -0.00484 -0.00472 1.20164 D88 0.00939 0.00003 0.00000 -0.00323 -0.00326 0.00613 D89 -3.12257 0.00001 0.00000 -0.00329 -0.00335 -3.12592 D90 2.69326 0.00001 0.00000 -0.00580 -0.00580 2.68747 D91 -0.43870 0.00000 0.00000 -0.00585 -0.00588 -0.44458 D92 0.64683 -0.00005 0.00000 0.03399 0.03373 0.68056 D93 -1.29654 -0.00007 0.00000 0.04037 0.04053 -1.25601 D94 2.39546 -0.00005 0.00000 0.04412 0.04413 2.43958 D95 -0.01097 -0.00001 0.00000 -0.00149 -0.00145 -0.01242 D96 3.12300 0.00000 0.00000 -0.00144 -0.00138 3.12162 D97 0.00844 -0.00001 0.00000 0.00546 0.00543 0.01387 D98 -3.12469 0.00001 0.00000 0.00859 0.00854 -3.11615 D99 0.41413 -0.00006 0.00000 -0.07477 -0.07438 0.33975 D100 -0.29171 -0.00005 0.00000 -0.06684 -0.06707 -0.35879 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.135781 0.001800 NO RMS Displacement 0.028677 0.001200 NO Predicted change in Energy=-8.196359D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378759 -0.762698 -0.571838 2 6 0 2.376143 0.760231 -0.577802 3 6 0 1.305913 1.357183 0.265647 4 6 0 0.880389 0.701584 1.418412 5 6 0 0.875989 -0.695962 1.421445 6 6 0 1.301242 -1.357152 0.271102 7 6 0 -0.312316 -0.703072 -1.012962 8 6 0 -0.313893 0.704705 -1.008800 9 6 0 -1.478523 1.137165 -0.187879 10 6 0 -1.477612 -1.142695 -0.197489 11 8 0 -2.149773 -0.004955 0.292240 12 8 0 -1.954557 -2.224126 0.108232 13 8 0 -1.952613 2.216000 0.131647 14 1 0 3.365045 -1.126918 -0.167322 15 1 0 2.304636 -1.150426 -1.622638 16 1 0 3.362928 1.132511 -0.183799 17 1 0 2.293962 1.139901 -1.630650 18 1 0 1.156437 2.444108 0.164019 19 1 0 0.409748 1.260435 2.241416 20 1 0 0.399202 -1.248916 2.245460 21 1 0 1.145906 -2.444357 0.171858 22 1 0 0.085337 -1.344269 -1.803372 23 1 0 0.079278 1.352239 -1.795874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522943 0.000000 3 C 2.519182 1.487666 0.000000 4 C 2.889694 2.495114 1.392749 0.000000 5 C 2.497188 2.892740 2.395017 1.397556 0.000000 6 C 1.491633 2.521778 2.714345 2.394125 1.393306 7 C 2.727642 3.091671 2.915160 3.050768 2.708959 8 C 3.097512 2.724910 2.161877 2.705120 3.046929 9 C 4.316889 3.892630 2.829695 2.886930 3.390281 10 C 3.893088 4.314765 3.769867 3.401863 2.891359 11 O 4.672089 4.671873 3.714551 3.308979 3.302701 12 O 4.623407 5.303960 4.845742 4.279400 3.474450 13 O 5.303614 4.621764 3.372464 3.460509 4.259588 14 H 1.126521 2.169736 3.255494 3.468643 2.984175 15 H 1.122500 2.178855 3.294112 3.834893 3.393230 16 H 2.170479 1.125867 2.117497 2.985931 3.479222 17 H 2.179026 1.122225 2.149277 3.389261 3.833578 18 H 3.509866 2.207582 1.101851 2.164739 3.394084 19 H 3.985532 3.473456 2.171666 1.100523 2.171916 20 H 3.477388 3.989459 3.396106 2.172556 1.100948 21 H 2.213818 3.513525 3.806062 3.394310 2.165920 22 H 2.667336 3.343460 3.615035 3.898398 3.383027 23 H 3.355419 2.666413 2.398859 3.375909 3.896282 6 7 8 9 10 6 C 0.000000 7 C 2.163380 0.000000 8 C 2.915144 1.407784 0.000000 9 C 3.762895 2.329651 1.489059 0.000000 10 C 2.826234 1.488684 2.329239 2.279881 0.000000 11 O 3.706533 2.359485 2.359402 1.409088 1.409286 12 O 3.373187 2.503525 3.538020 3.407722 1.220833 13 O 4.834712 3.538599 2.504004 1.220959 3.408048 14 H 2.122382 3.797070 4.194939 5.346648 4.842777 15 H 2.153087 2.724017 3.267262 4.647999 4.041844 16 H 3.264339 4.190978 3.792448 4.841456 5.348606 17 H 3.292025 3.251272 2.716064 4.038965 4.635619 18 H 3.805524 3.667051 2.561815 2.962253 4.464757 19 H 3.395388 3.868813 3.375854 3.079324 3.909657 20 H 2.173357 3.379574 3.862039 3.891063 3.082485 21 H 1.102721 2.561696 3.666273 4.454699 2.951878 22 H 2.404585 1.092707 2.233612 3.348580 2.249956 23 H 3.620274 2.233965 1.092415 2.249144 3.347154 11 12 13 14 15 11 O 0.000000 12 O 2.235327 0.000000 13 O 2.235465 4.440188 0.000000 14 H 5.646522 5.438562 6.288240 0.000000 15 H 4.982030 4.721171 5.703903 1.800824 0.000000 16 H 5.648922 6.295073 5.434007 2.259490 2.898628 17 H 4.975438 5.691247 4.721978 2.902932 2.290366 18 H 4.116476 5.610151 3.117575 4.211883 4.175066 19 H 3.457115 4.720442 3.308320 4.498360 4.932926 20 H 3.443803 3.325501 4.690937 3.825261 4.313069 21 H 4.102033 3.108925 5.596549 2.602935 2.497424 22 H 3.343810 2.930792 4.535752 3.671564 2.235067 23 H 3.342285 4.533485 2.930870 4.426586 3.353440 16 17 18 19 20 16 H 0.000000 17 H 1.798922 0.000000 18 H 2.590341 2.493141 0.000000 19 H 3.823520 4.307862 2.504836 0.000000 20 H 4.511782 4.931611 4.306301 2.509376 0.000000 21 H 4.223230 4.173005 4.888482 4.307026 2.507284 22 H 4.415886 3.328506 4.401099 4.821828 4.062098 23 H 3.664618 2.230966 2.488700 4.051832 4.816715 21 22 23 21 H 0.000000 22 H 2.497305 0.000000 23 H 4.407245 2.696524 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.398628 0.771801 -0.508510 2 6 0 -2.401080 -0.751084 -0.521682 3 6 0 -1.309188 -1.355351 0.288122 4 6 0 -0.848900 -0.706579 1.431353 5 6 0 -0.839921 0.690916 1.440808 6 6 0 -1.295634 1.358900 0.306160 7 6 0 0.278587 0.705990 -1.026411 8 6 0 0.275755 -0.701788 -1.028892 9 6 0 1.461895 -1.141751 -0.243525 10 6 0 1.468043 1.138122 -0.242423 11 8 0 2.150216 -0.004010 0.222618 12 8 0 1.956976 2.216605 0.054647 13 8 0 1.941420 -2.223555 0.057303 14 1 0 -3.371817 1.137122 -0.074351 15 1 0 -2.353214 1.164313 -1.559167 16 1 0 -3.377437 -1.122198 -0.101470 17 1 0 -2.350139 -1.125973 -1.578211 18 1 0 -1.166164 -2.442233 0.177184 19 1 0 -0.356811 -1.270800 2.237984 20 1 0 -0.338084 1.238458 2.253485 21 1 0 -1.139692 2.446083 0.207626 22 1 0 -0.139352 1.352176 -1.802155 23 1 0 -0.141754 -1.344342 -1.807469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572593 0.8592473 0.6516278 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 468.6985250439 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005661 -0.000099 0.000502 Ang= -0.65 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) = -0.514873936392E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205916 -0.000560174 0.000375109 2 6 0.001393740 -0.000828178 -0.001086278 3 6 -0.001161012 0.000633655 0.001060351 4 6 -0.000218809 -0.000397116 0.000470074 5 6 0.000197973 0.000039575 -0.000372939 6 6 0.000464483 0.000207102 -0.000169991 7 6 0.000099986 -0.000472078 -0.000002428 8 6 -0.000174354 0.000665250 -0.000068594 9 6 -0.000485758 0.000382942 0.000483745 10 6 -0.000710186 -0.000245871 0.000151397 11 8 -0.000178867 -0.000011318 -0.000012716 12 8 0.000350729 0.000554585 0.000028276 13 8 0.000327210 -0.000831959 -0.000247633 14 1 -0.000312453 0.000006038 -0.000001543 15 1 -0.000094620 0.000060309 0.000108172 16 1 0.000380852 -0.000114039 0.000140179 17 1 -0.000049948 -0.000097474 -0.000342061 18 1 -0.000251532 0.000490455 0.000018112 19 1 -0.000114909 0.000018049 0.000060125 20 1 0.000140107 0.000127710 -0.000213286 21 1 0.000138081 0.000324475 -0.000099983 22 1 0.000218348 -0.000161401 0.000022423 23 1 0.000246855 0.000209465 -0.000300511 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393740 RMS 0.000426431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001814721 RMS 0.000223705 Search for a saddle point. Step number 53 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 7 8 9 11 12 13 14 15 19 20 21 22 23 24 25 27 28 29 32 33 34 35 37 38 39 40 45 47 48 49 50 52 53 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 0 0 0 0 0 0 Eigenvalues --- -0.05750 0.00095 0.00243 0.00327 0.00713 Eigenvalues --- 0.00871 0.01499 0.01626 0.01713 0.01739 Eigenvalues --- 0.02066 0.02251 0.02338 0.03034 0.03260 Eigenvalues --- 0.03396 0.03537 0.03665 0.04154 0.04334 Eigenvalues --- 0.04659 0.05358 0.06026 0.06245 0.06755 Eigenvalues --- 0.06962 0.07253 0.07463 0.07976 0.08824 Eigenvalues --- 0.09046 0.10800 0.11366 0.13986 0.15724 Eigenvalues --- 0.15865 0.17796 0.20717 0.21961 0.24979 Eigenvalues --- 0.26574 0.29802 0.30390 0.30693 0.31028 Eigenvalues --- 0.32533 0.32652 0.32864 0.32955 0.33471 Eigenvalues --- 0.33756 0.34410 0.34826 0.35831 0.38852 Eigenvalues --- 0.40305 0.44703 0.45161 0.51328 0.59375 Eigenvalues --- 0.65693 0.99605 1.088801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D73 D75 R17 1 0.54571 0.54218 -0.13366 0.13295 -0.12568 D82 R13 D34 R8 R11 1 -0.12505 -0.12208 0.12174 -0.11822 0.11424 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.08329 0.00209 0.00004 -0.05750 2 R2 -0.05096 -0.02046 0.00005 0.00095 3 R3 0.06811 0.00443 -0.00004 0.00243 4 R4 0.06474 0.00275 -0.00005 0.00327 5 R5 -0.06025 -0.01787 0.00004 0.00713 6 R6 0.06662 0.00506 -0.00004 0.00871 7 R7 0.06400 0.00461 -0.00010 0.01499 8 R8 0.01543 -0.11822 -0.00002 0.01626 9 R9 -0.33034 0.54218 0.00005 0.01713 10 R10 0.03668 -0.00196 0.00000 0.01739 11 R11 -0.02253 0.11424 -0.00003 0.02066 12 R12 0.03276 0.00273 -0.00008 0.02251 13 R13 0.01699 -0.12208 -0.00007 0.02338 14 R14 0.03374 0.00150 0.00001 0.03034 15 R15 -0.32778 0.54571 0.00001 0.03260 16 R16 0.03869 -0.00320 -0.00003 0.03396 17 R17 0.04851 -0.12568 -0.00010 0.03537 18 R18 0.02425 0.00953 0.00007 0.03665 19 R19 0.03003 -0.00433 -0.00003 0.04154 20 R20 0.02503 0.00889 -0.00004 0.04334 21 R21 0.02939 -0.00439 0.00012 0.04659 22 R22 0.02284 0.00039 0.00009 0.05358 23 R23 0.04633 -0.00304 -0.00023 0.06026 24 R24 0.02321 0.00013 -0.00013 0.06245 25 R25 0.04604 -0.00307 0.00013 0.06755 26 R26 -0.25248 0.03571 -0.00001 0.06962 27 R27 -0.25899 0.03772 0.00005 0.07253 28 A1 0.01383 0.01770 -0.00002 0.07463 29 A2 -0.00534 -0.01285 -0.00006 0.07976 30 A3 -0.02594 0.00020 -0.00005 0.08824 31 A4 0.01315 -0.02151 -0.00003 0.09046 32 A5 -0.01130 0.01095 -0.00004 0.10800 33 A6 0.01702 0.00387 0.00024 0.11366 34 A7 0.01519 0.01768 0.00027 0.13986 35 A8 -0.00341 -0.01396 0.00001 0.15724 36 A9 -0.02528 0.00185 -0.00006 0.15865 37 A10 0.01123 -0.02280 0.00017 0.17796 38 A11 -0.01166 0.01246 -0.00030 0.20717 39 A12 0.01512 0.00294 -0.00003 0.21961 40 A13 0.00018 0.02646 0.00002 0.24979 41 A14 0.02294 -0.06523 0.00203 0.26574 42 A15 -0.01102 0.00264 -0.00007 0.29802 43 A16 -0.03991 -0.02728 -0.00002 0.30390 44 A17 0.01671 0.01924 -0.00025 0.30693 45 A18 0.00288 -0.03257 -0.00015 0.31028 46 A19 -0.00881 0.01541 -0.00046 0.32533 47 A20 0.01038 0.01716 0.00015 0.32652 48 A21 0.01604 -0.03044 0.00018 0.32864 49 A22 -0.01086 0.01796 -0.00062 0.32955 50 A23 0.01651 -0.03219 -0.00034 0.33471 51 A24 0.01189 0.01558 0.00106 0.33756 52 A25 -0.00279 0.02594 -0.00014 0.34410 53 A26 0.02157 -0.06407 -0.00046 0.34826 54 A27 -0.00726 0.00007 -0.00008 0.35831 55 A28 -0.03738 -0.02733 0.00045 0.38852 56 A29 0.01638 0.02145 0.00055 0.40305 57 A30 0.00030 -0.03179 0.00001 0.44703 58 A31 0.01164 -0.01541 -0.00045 0.45161 59 A32 0.05717 -0.02298 -0.00024 0.51328 60 A33 0.00108 -0.08571 0.00030 0.59375 61 A34 -0.01385 0.01864 0.00055 0.65693 62 A35 -0.02517 0.03164 0.00021 0.99605 63 A36 0.00736 0.01393 -0.00103 1.08880 64 A37 0.01334 -0.01664 0.000001000.00000 65 A38 0.06158 -0.02187 0.000001000.00000 66 A39 -0.00423 -0.08154 0.000001000.00000 67 A40 -0.01396 0.01812 0.000001000.00000 68 A41 -0.02371 0.03057 0.000001000.00000 69 A42 0.00588 0.01344 0.000001000.00000 70 A43 0.03086 -0.01084 0.000001000.00000 71 A44 0.09082 0.00781 0.000001000.00000 72 A45 -0.12185 0.00303 0.000001000.00000 73 A46 0.03118 -0.01132 0.000001000.00000 74 A47 0.09069 0.00817 0.000001000.00000 75 A48 -0.12220 0.00292 0.000001000.00000 76 A49 -0.03135 -0.01394 0.000001000.00000 77 A50 -0.03058 0.06228 0.000001000.00000 78 A51 -0.02823 0.06156 0.000001000.00000 79 A52 0.01632 0.06315 0.000001000.00000 80 A53 0.01151 0.06120 0.000001000.00000 81 D1 0.00739 0.00109 0.000001000.00000 82 D2 0.02914 -0.02619 0.000001000.00000 83 D3 0.03108 -0.02966 0.000001000.00000 84 D4 -0.01451 0.02591 0.000001000.00000 85 D5 0.00723 -0.00137 0.000001000.00000 86 D6 0.00918 -0.00484 0.000001000.00000 87 D7 -0.01729 0.02854 0.000001000.00000 88 D8 0.00446 0.00126 0.000001000.00000 89 D9 0.00640 -0.00221 0.000001000.00000 90 D10 -0.00181 0.10950 0.000001000.00000 91 D11 -0.03310 0.04411 0.000001000.00000 92 D12 -0.02285 -0.02527 0.000001000.00000 93 D13 0.00925 0.08949 0.000001000.00000 94 D14 -0.02204 0.02410 0.000001000.00000 95 D15 -0.01178 -0.04528 0.000001000.00000 96 D16 0.03083 0.08785 0.000001000.00000 97 D17 -0.00046 0.02246 0.000001000.00000 98 D18 0.00980 -0.04692 0.000001000.00000 99 D19 -0.03249 0.02860 0.000001000.00000 100 D20 -0.04135 0.05924 0.000001000.00000 101 D21 -0.02217 0.04155 0.000001000.00000 102 D22 -0.00792 -0.11368 0.000001000.00000 103 D23 0.02494 -0.04750 0.000001000.00000 104 D24 0.01183 0.02264 0.000001000.00000 105 D25 -0.02094 -0.09132 0.000001000.00000 106 D26 0.01192 -0.02514 0.000001000.00000 107 D27 -0.00119 0.04501 0.000001000.00000 108 D28 -0.03901 -0.08867 0.000001000.00000 109 D29 -0.00615 -0.02249 0.000001000.00000 110 D30 -0.01926 0.04766 0.000001000.00000 111 D31 0.04554 -0.02693 0.000001000.00000 112 D32 0.05248 -0.05983 0.000001000.00000 113 D33 0.03681 -0.04086 0.000001000.00000 114 D34 0.00979 0.12174 0.000001000.00000 115 D35 -0.10959 0.11046 0.000001000.00000 116 D36 0.01262 0.03431 0.000001000.00000 117 D37 -0.10676 0.02303 0.000001000.00000 118 D38 -0.00442 -0.01617 0.000001000.00000 119 D39 -0.12380 -0.02745 0.000001000.00000 120 D40 -0.03278 0.01144 0.000001000.00000 121 D41 -0.01854 0.01706 0.000001000.00000 122 D42 -0.00864 0.01353 0.000001000.00000 123 D43 -0.03054 0.00128 0.000001000.00000 124 D44 -0.01630 0.00690 0.000001000.00000 125 D45 -0.00639 0.00337 0.000001000.00000 126 D46 -0.03888 -0.00468 0.000001000.00000 127 D47 -0.02465 0.00093 0.000001000.00000 128 D48 -0.01474 -0.00260 0.000001000.00000 129 D49 0.00301 -0.00506 0.000001000.00000 130 D50 -0.11464 -0.01567 0.000001000.00000 131 D51 0.12136 0.01093 0.000001000.00000 132 D52 0.00370 0.00032 0.000001000.00000 133 D53 -0.01210 -0.11260 0.000001000.00000 134 D54 -0.01430 -0.02661 0.000001000.00000 135 D55 0.00428 0.02238 0.000001000.00000 136 D56 0.10654 -0.10675 0.000001000.00000 137 D57 0.10434 -0.02075 0.000001000.00000 138 D58 0.12292 0.02824 0.000001000.00000 139 D59 0.02253 -0.00968 0.000001000.00000 140 D60 0.01079 -0.01593 0.000001000.00000 141 D61 -0.00147 -0.01212 0.000001000.00000 142 D62 0.01747 0.00008 0.000001000.00000 143 D63 0.00573 -0.00617 0.000001000.00000 144 D64 -0.00653 -0.00236 0.000001000.00000 145 D65 0.02554 0.00851 0.000001000.00000 146 D66 0.01380 0.00225 0.000001000.00000 147 D67 0.00155 0.00606 0.000001000.00000 148 D68 0.00838 -0.00207 0.000001000.00000 149 D69 -0.06073 0.02185 0.000001000.00000 150 D70 0.00235 -0.10923 0.000001000.00000 151 D71 0.07179 -0.02649 0.000001000.00000 152 D72 0.00268 -0.00258 0.000001000.00000 153 D73 0.06576 -0.13366 0.000001000.00000 154 D74 0.00949 0.10904 0.000001000.00000 155 D75 -0.05963 0.13295 0.000001000.00000 156 D76 0.00345 0.00188 0.000001000.00000 157 D77 0.14495 0.00804 0.000001000.00000 158 D78 0.11346 -0.01296 0.000001000.00000 159 D79 0.11372 0.02827 0.000001000.00000 160 D80 0.08223 0.00727 0.000001000.00000 161 D81 0.18241 -0.10405 0.000001000.00000 162 D82 0.15092 -0.12505 0.000001000.00000 163 D83 -0.03318 0.01467 0.000001000.00000 164 D84 -0.02417 -0.06294 0.000001000.00000 165 D85 -0.10106 0.09125 0.000001000.00000 166 D86 -0.15326 -0.00264 0.000001000.00000 167 D87 -0.12802 -0.00247 0.000001000.00000 168 D88 -0.11833 -0.02391 0.000001000.00000 169 D89 -0.09309 -0.02374 0.000001000.00000 170 D90 -0.18667 0.10384 0.000001000.00000 171 D91 -0.16143 0.10401 0.000001000.00000 172 D92 0.04290 -0.01583 0.000001000.00000 173 D93 0.03534 0.06053 0.000001000.00000 174 D94 0.11253 -0.08849 0.000001000.00000 175 D95 0.18978 0.04178 0.000001000.00000 176 D96 0.17095 0.04170 0.000001000.00000 177 D97 -0.18810 -0.04348 0.000001000.00000 178 D98 -0.16493 -0.02694 0.000001000.00000 179 D99 0.00600 0.05368 0.000001000.00000 180 D100 -0.02566 -0.05141 0.000001000.00000 RFO step: Lambda0=3.118581755D-08 Lambda=-3.49674615D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00486513 RMS(Int)= 0.00001494 Iteration 2 RMS(Cart)= 0.00001648 RMS(Int)= 0.00000475 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87795 0.00003 0.00000 0.00002 0.00002 2.87797 R2 2.81878 -0.00059 0.00000 -0.00208 -0.00208 2.81670 R3 2.12882 -0.00028 0.00000 -0.00075 -0.00075 2.12807 R4 2.12122 -0.00013 0.00000 -0.00015 -0.00015 2.12107 R5 2.81128 0.00181 0.00000 0.00550 0.00550 2.81678 R6 2.12758 0.00035 0.00000 0.00054 0.00054 2.12812 R7 2.12070 0.00027 0.00000 0.00044 0.00044 2.12114 R8 2.63191 0.00026 0.00000 0.00054 0.00055 2.63246 R9 4.08536 0.00001 0.00000 0.00076 0.00075 4.08611 R10 2.08220 0.00052 0.00000 0.00099 0.00099 2.08319 R11 2.64100 -0.00017 0.00000 -0.00059 -0.00059 2.64041 R12 2.07969 0.00010 0.00000 0.00020 0.00020 2.07989 R13 2.63297 -0.00020 0.00000 -0.00051 -0.00051 2.63246 R14 2.08049 -0.00028 0.00000 -0.00061 -0.00061 2.07988 R15 4.08819 0.00012 0.00000 -0.00167 -0.00168 4.08652 R16 2.08384 -0.00033 0.00000 -0.00069 -0.00069 2.08315 R17 2.66033 0.00042 0.00000 0.00134 0.00133 2.66166 R18 2.81321 0.00039 0.00000 0.00102 0.00102 2.81423 R19 2.06492 0.00011 0.00000 0.00041 0.00041 2.06533 R20 2.81391 0.00025 0.00000 0.00033 0.00033 2.81424 R21 2.06436 0.00051 0.00000 0.00098 0.00098 2.06535 R22 2.66279 -0.00007 0.00000 -0.00025 -0.00025 2.66254 R23 2.30728 -0.00093 0.00000 -0.00071 -0.00071 2.30656 R24 2.66317 -0.00010 0.00000 -0.00059 -0.00059 2.66258 R25 2.30704 -0.00062 0.00000 -0.00047 -0.00047 2.30656 R26 4.22366 -0.00015 0.00000 -0.00524 -0.00523 4.21843 R27 4.21592 0.00034 0.00000 0.00216 0.00216 4.21808 A1 1.98176 0.00009 0.00000 0.00025 0.00024 1.98200 A2 1.90310 -0.00002 0.00000 0.00059 0.00059 1.90369 A3 1.91945 -0.00001 0.00000 -0.00054 -0.00053 1.91892 A4 1.87620 -0.00005 0.00000 -0.00072 -0.00072 1.87548 A5 1.92160 -0.00003 0.00000 -0.00027 -0.00028 1.92133 A6 1.85697 0.00002 0.00000 0.00074 0.00075 1.85772 A7 1.98262 -0.00020 0.00000 -0.00065 -0.00066 1.98196 A8 1.90475 -0.00009 0.00000 -0.00106 -0.00105 1.90370 A9 1.91996 0.00017 0.00000 -0.00110 -0.00109 1.91887 A10 1.87490 0.00017 0.00000 0.00064 0.00064 1.87554 A11 1.92141 -0.00010 0.00000 0.00012 0.00012 1.92153 A12 1.85525 0.00007 0.00000 0.00228 0.00227 1.85753 A13 2.09460 -0.00020 0.00000 -0.00161 -0.00161 2.09299 A14 1.65458 -0.00018 0.00000 0.00063 0.00062 1.65519 A15 2.02766 0.00019 0.00000 0.00152 0.00153 2.02918 A16 1.68801 0.00011 0.00000 0.00075 0.00075 1.68876 A17 2.09352 0.00005 0.00000 0.00029 0.00028 2.09380 A18 1.71298 -0.00002 0.00000 -0.00192 -0.00192 1.71106 A19 2.06403 -0.00032 0.00000 -0.00076 -0.00077 2.06327 A20 2.10667 0.00018 0.00000 0.00047 0.00047 2.10714 A21 2.09998 0.00013 0.00000 0.00015 0.00015 2.10014 A22 2.06212 0.00048 0.00000 0.00113 0.00113 2.06325 A23 2.10045 -0.00023 0.00000 -0.00033 -0.00033 2.10013 A24 2.10805 -0.00025 0.00000 -0.00087 -0.00087 2.10718 A25 2.09200 0.00018 0.00000 0.00102 0.00102 2.09302 A26 1.65376 0.00018 0.00000 0.00145 0.00144 1.65520 A27 2.03065 -0.00019 0.00000 -0.00155 -0.00155 2.02910 A28 1.69000 -0.00011 0.00000 -0.00139 -0.00138 1.68862 A29 2.09345 0.00000 0.00000 0.00047 0.00047 2.09392 A30 1.71086 -0.00004 0.00000 0.00016 0.00016 1.71102 A31 1.87698 -0.00007 0.00000 0.00055 0.00055 1.87752 A32 1.74103 0.00023 0.00000 0.00467 0.00468 1.74571 A33 1.55130 -0.00016 0.00000 -0.00455 -0.00454 1.54675 A34 1.86796 -0.00018 0.00000 -0.00047 -0.00047 1.86749 A35 2.20104 0.00016 0.00000 0.00079 0.00078 2.20182 A36 2.10344 0.00004 0.00000 -0.00030 -0.00029 2.10315 A37 1.87833 0.00001 0.00000 -0.00071 -0.00072 1.87761 A38 1.74504 -0.00006 0.00000 0.00054 0.00055 1.74559 A39 1.54696 0.00007 0.00000 -0.00019 -0.00019 1.54677 A40 1.86809 -0.00015 0.00000 -0.00061 -0.00060 1.86748 A41 2.20213 -0.00010 0.00000 -0.00037 -0.00037 2.20176 A42 2.10198 0.00025 0.00000 0.00126 0.00126 2.10323 A43 1.90184 0.00022 0.00000 0.00087 0.00086 1.90270 A44 2.35264 -0.00008 0.00000 -0.00063 -0.00063 2.35201 A45 2.02868 -0.00014 0.00000 -0.00024 -0.00024 2.02844 A46 1.90211 0.00018 0.00000 0.00058 0.00057 1.90269 A47 2.35261 -0.00007 0.00000 -0.00056 -0.00056 2.35205 A48 2.02838 -0.00011 0.00000 0.00003 0.00003 2.02841 A49 1.88468 -0.00007 0.00000 -0.00031 -0.00031 1.88437 A50 1.74287 0.00007 0.00000 0.00137 0.00135 1.74422 A51 1.74607 0.00005 0.00000 -0.00203 -0.00204 1.74403 A52 1.82551 0.00007 0.00000 -0.00016 -0.00019 1.82532 A53 1.82090 0.00005 0.00000 0.00465 0.00464 1.82554 D1 0.00720 -0.00001 0.00000 -0.00723 -0.00723 -0.00002 D2 2.09861 0.00001 0.00000 -0.00758 -0.00758 2.09103 D3 -2.15546 0.00014 0.00000 -0.00606 -0.00606 -2.16152 D4 -2.08414 0.00001 0.00000 -0.00688 -0.00688 -2.09102 D5 0.00727 0.00004 0.00000 -0.00723 -0.00723 0.00003 D6 2.03638 0.00016 0.00000 -0.00572 -0.00572 2.03066 D7 2.16910 0.00001 0.00000 -0.00781 -0.00782 2.16128 D8 -2.02268 0.00004 0.00000 -0.00816 -0.00817 -2.03085 D9 0.00644 0.00016 0.00000 -0.00665 -0.00666 -0.00022 D10 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0.00364 2.72236 D29 0.96283 -0.00004 0.00000 0.00271 0.00270 0.96553 D30 -0.80905 0.00004 0.00000 0.00427 0.00427 -0.80478 D31 1.61135 -0.00006 0.00000 -0.00501 -0.00502 1.60634 D32 -0.58646 0.00015 0.00000 -0.00348 -0.00348 -0.58994 D33 -2.61187 -0.00004 0.00000 -0.00555 -0.00555 -2.61742 D34 -0.58805 0.00018 0.00000 0.00015 0.00015 -0.58790 D35 2.72222 0.00018 0.00000 0.00110 0.00110 2.72332 D36 1.14884 -0.00002 0.00000 0.00099 0.00098 1.14982 D37 -1.82408 -0.00002 0.00000 0.00194 0.00193 -1.82215 D38 2.95430 0.00004 0.00000 -0.00075 -0.00075 2.95355 D39 -0.01862 0.00004 0.00000 0.00020 0.00020 -0.01842 D40 1.10203 -0.00003 0.00000 0.00487 0.00486 1.10689 D41 3.04967 -0.00021 0.00000 0.00420 0.00420 3.05386 D42 -1.12720 0.00005 0.00000 0.00549 0.00548 -1.12172 D43 -1.01012 0.00020 0.00000 0.00627 0.00627 -1.00386 D44 0.93752 0.00001 0.00000 0.00560 0.00560 0.94312 D45 3.04383 0.00028 0.00000 0.00689 0.00689 3.05072 D46 -3.13325 0.00012 0.00000 0.00623 0.00623 -3.12702 D47 -1.18561 -0.00006 0.00000 0.00556 0.00556 -1.18004 D48 0.92071 0.00020 0.00000 0.00685 0.00685 0.92756 D49 0.00284 0.00000 0.00000 -0.00279 -0.00279 0.00005 D50 -2.97044 0.00003 0.00000 -0.00226 -0.00225 -2.97269 D51 2.97643 0.00001 0.00000 -0.00370 -0.00371 2.97272 D52 0.00315 0.00004 0.00000 -0.00317 -0.00317 -0.00002 D53 0.58629 0.00016 0.00000 0.00153 0.00153 0.58782 D54 -1.15028 -0.00003 0.00000 0.00044 0.00045 -1.14983 D55 -2.95446 0.00009 0.00000 0.00100 0.00100 -2.95346 D56 -2.72438 0.00013 0.00000 0.00105 0.00104 -2.72334 D57 1.82223 -0.00006 0.00000 -0.00004 -0.00003 1.82220 D58 0.01806 0.00006 0.00000 0.00051 0.00051 0.01857 D59 -1.11176 -0.00016 0.00000 0.00514 0.00514 -1.10662 D60 -3.05720 -0.00004 0.00000 0.00358 0.00357 -3.05362 D61 1.11767 -0.00007 0.00000 0.00436 0.00436 1.12203 D62 0.99792 0.00004 0.00000 0.00622 0.00622 1.00414 D63 -0.94752 0.00016 0.00000 0.00466 0.00465 -0.94287 D64 -3.05584 0.00013 0.00000 0.00544 0.00544 -3.05040 D65 3.12097 0.00000 0.00000 0.00641 0.00641 3.12738 D66 1.17553 0.00012 0.00000 0.00485 0.00484 1.18038 D67 -0.93278 0.00009 0.00000 0.00563 0.00563 -0.92715 D68 0.00745 -0.00026 0.00000 -0.00761 -0.00760 -0.00015 D69 -1.85502 -0.00014 0.00000 -0.00767 -0.00767 -1.86268 D70 1.78088 -0.00021 0.00000 -0.00861 -0.00862 1.77226 D71 1.86478 -0.00010 0.00000 -0.00231 -0.00230 1.86248 D72 0.00231 0.00002 0.00000 -0.00237 -0.00236 -0.00005 D73 -2.64498 -0.00006 0.00000 -0.00331 -0.00332 -2.64829 D74 -1.77011 -0.00007 0.00000 -0.00240 -0.00239 -1.77250 D75 2.65061 0.00005 0.00000 -0.00246 -0.00246 2.64815 D76 0.00332 -0.00002 0.00000 -0.00341 -0.00341 -0.00009 D77 1.94246 -0.00002 0.00000 0.00673 0.00673 1.94919 D78 -1.21376 0.00009 0.00000 0.01104 0.01103 -1.20273 D79 -0.01004 0.00001 0.00000 0.00440 0.00441 -0.00563 D80 3.11693 0.00012 0.00000 0.00871 0.00871 3.12564 D81 -2.69148 -0.00007 0.00000 0.00412 0.00412 -2.68736 D82 0.43548 0.00004 0.00000 0.00843 0.00843 0.44391 D83 -0.67156 0.00017 0.00000 -0.00560 -0.00559 -0.67715 D84 1.26637 0.00000 0.00000 -0.00821 -0.00821 1.25816 D85 -2.42863 -0.00001 0.00000 -0.00830 -0.00830 -2.43693 D86 -1.94950 0.00002 0.00000 0.00034 0.00035 -1.94915 D87 1.20164 0.00007 0.00000 0.00091 0.00091 1.20256 D88 0.00613 -0.00004 0.00000 -0.00041 -0.00041 0.00572 D89 -3.12592 0.00001 0.00000 0.00016 0.00015 -3.12577 D90 2.68747 -0.00008 0.00000 -0.00004 -0.00003 2.68743 D91 -0.44458 -0.00003 0.00000 0.00053 0.00053 -0.44405 D92 0.68056 0.00032 0.00000 -0.00343 -0.00344 0.67712 D93 -1.25601 0.00028 0.00000 -0.00229 -0.00228 -1.25830 D94 2.43958 0.00031 0.00000 -0.00280 -0.00280 2.43678 D95 -0.01242 0.00005 0.00000 0.00318 0.00318 -0.00924 D96 3.12162 0.00001 0.00000 0.00272 0.00273 3.12435 D97 0.01387 -0.00004 0.00000 -0.00465 -0.00466 0.00921 D98 -3.11615 -0.00012 0.00000 -0.00805 -0.00806 -3.12421 D99 0.33975 -0.00001 0.00000 0.01175 0.01176 0.35150 D100 -0.35879 -0.00001 0.00000 0.00739 0.00739 -0.35139 Item Value Threshold Converged? Maximum Force 0.001815 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.026515 0.001800 NO RMS Displacement 0.004866 0.001200 NO Predicted change in Energy=-1.752415D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378927 -0.761434 -0.575028 2 6 0 2.378714 0.761520 -0.575559 3 6 0 1.303767 1.357407 0.267782 4 6 0 0.879060 0.699102 1.419655 5 6 0 0.879264 -0.698142 1.420128 6 6 0 1.304221 -1.357081 0.268711 7 6 0 -0.313604 -0.704645 -1.009313 8 6 0 -0.313630 0.703842 -1.009840 9 6 0 -1.480624 1.139509 -0.193667 10 6 0 -1.480527 -1.139757 -0.192760 11 8 0 -2.155092 0.000050 0.287878 12 8 0 -1.954334 -2.219612 0.122263 13 8 0 -1.954400 2.219599 0.120594 14 1 0 3.365306 -1.129150 -0.175026 15 1 0 2.300010 -1.144709 -1.627030 16 1 0 3.365024 1.129807 -0.175839 17 1 0 2.299914 1.143999 -1.627896 18 1 0 1.150515 2.444378 0.166584 19 1 0 0.405049 1.255090 2.242808 20 1 0 0.405429 -1.253699 2.243665 21 1 0 1.151280 -2.444126 0.168069 22 1 0 0.083657 -1.349730 -1.797054 23 1 0 0.083697 1.348300 -1.798073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522954 0.000000 3 C 2.521068 1.490576 0.000000 4 C 2.891631 2.496746 1.393038 0.000000 5 C 2.496727 2.891666 2.394449 1.397245 0.000000 6 C 1.490531 2.521070 2.714488 2.394436 1.393036 7 C 2.727921 3.096184 2.915291 3.048416 2.706503 8 C 3.096120 2.727754 2.162276 2.706470 3.048492 9 C 4.319161 3.896563 2.830768 2.892209 3.398583 10 C 3.896748 4.319159 3.768318 3.398373 2.892239 11 O 4.677798 4.677687 3.715714 3.312956 3.313123 12 O 4.624895 5.305601 4.840606 4.269689 3.468228 13 O 5.305485 4.624554 3.373528 3.468136 4.269854 14 H 1.126126 2.169890 3.260212 3.473749 2.985077 15 H 1.122423 2.178415 3.292931 3.834192 3.391623 16 H 2.169916 1.126153 2.120703 2.985151 3.473833 17 H 2.178405 1.122459 2.152080 3.391803 3.834343 18 H 3.512295 2.211620 1.102377 2.165609 3.394169 19 H 3.987827 3.475940 2.172301 1.100631 2.171819 20 H 3.475925 3.987855 3.395439 2.171809 1.100626 21 H 2.211508 3.512228 3.805897 3.394180 2.165665 22 H 2.666027 3.349136 3.616740 3.895844 3.377546 23 H 3.348865 2.665699 2.399252 3.377549 3.895853 6 7 8 9 10 6 C 0.000000 7 C 2.162493 0.000000 8 C 2.915397 1.408488 0.000000 9 C 3.768569 2.329832 1.489234 0.000000 10 C 2.831079 1.489225 2.329834 2.279266 0.000000 11 O 3.716049 2.360165 2.360165 1.408956 1.408976 12 O 3.373957 2.503514 3.538383 3.407038 1.220581 13 O 4.840784 3.538376 2.503503 1.220581 3.407055 14 H 2.120596 3.796132 4.194204 5.350719 4.845877 15 H 2.151866 2.721434 3.260242 4.643853 4.043465 16 H 3.260237 4.194305 3.795985 4.845691 5.350755 17 H 3.293012 3.260461 2.721460 4.043452 4.644017 18 H 3.805936 3.666432 2.560695 2.958945 4.460666 19 H 3.395439 3.864365 3.376402 3.083104 3.901626 20 H 2.172317 3.376439 3.864494 3.901951 3.083177 21 H 1.102356 2.560841 3.666488 4.460965 2.959389 22 H 2.399420 1.092926 2.234883 3.348751 2.250449 23 H 3.616678 2.234854 1.092934 2.250514 3.348769 11 12 13 14 15 11 O 0.000000 12 O 2.234868 0.000000 13 O 2.234873 4.439211 0.000000 14 H 5.653686 5.438388 6.292915 0.000000 15 H 4.982497 4.723863 5.698487 1.800948 0.000000 16 H 5.653589 6.293095 5.437995 2.258957 2.900626 17 H 4.982558 5.698734 4.723698 2.900534 2.288708 18 H 4.112966 5.603111 3.113381 4.218068 4.173719 19 H 3.457050 4.704992 3.316786 4.504846 4.932094 20 H 3.457349 3.316898 4.705318 3.824455 4.310870 21 H 4.113447 3.114055 5.603377 2.597844 2.496086 22 H 3.343777 2.931532 4.535544 3.667268 2.232299 23 H 3.343822 4.535555 2.931601 4.420520 3.340118 16 17 18 19 20 16 H 0.000000 17 H 1.800870 0.000000 18 H 2.597961 2.496450 0.000000 19 H 3.824527 4.311056 2.506159 0.000000 20 H 4.504921 4.932243 4.306414 2.508789 0.000000 21 H 4.218049 4.173667 4.888505 4.306460 2.506294 22 H 4.420838 3.340523 4.403330 4.817558 4.054648 23 H 3.666946 2.232110 2.489853 4.054710 4.817630 21 22 23 21 H 0.000000 22 H 2.489825 0.000000 23 H 4.403174 2.698030 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401779 0.761353 -0.515858 2 6 0 -2.401643 -0.761601 -0.515793 3 6 0 -1.303259 -1.357211 0.296990 4 6 0 -0.846060 -0.698474 1.436108 5 6 0 -0.846194 0.698770 1.436034 6 6 0 -1.303575 1.357277 0.296858 7 6 0 0.277365 0.704253 -1.026231 8 6 0 0.277319 -0.704234 -1.026201 9 6 0 1.466950 -1.139639 -0.243246 10 6 0 1.466972 1.139627 -0.243239 11 8 0 2.154837 -0.000027 0.218545 12 8 0 1.949558 2.219581 0.057807 13 8 0 1.949396 -2.219630 0.057893 14 1 0 -3.376414 1.129278 -0.088216 15 1 0 -2.352682 1.144209 -1.569825 16 1 0 -3.376247 -1.129679 -0.088143 17 1 0 -2.352705 -1.144499 -1.569788 18 1 0 -1.152979 -2.444230 0.191921 19 1 0 -0.348941 -1.254162 2.245721 20 1 0 -0.349193 1.254627 2.245596 21 1 0 -1.153502 2.444275 0.191494 22 1 0 -0.142029 1.349048 -1.802655 23 1 0 -0.142207 -1.348982 -1.802606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577728 0.8581050 0.6509573 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 468.6214697642 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001680 0.000062 -0.001399 Ang= 0.25 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) = -0.515047778571E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -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 0.000001343 -0.000006675 0.000004786 2 6 0.000010950 0.000027425 0.000004057 3 6 0.000041883 0.000013719 -0.000042607 4 6 -0.000010003 -0.000016054 0.000014328 5 6 -0.000005331 0.000010740 0.000008168 6 6 0.000003191 -0.000004252 -0.000017818 7 6 0.000003492 -0.000008470 0.000007527 8 6 -0.000001658 0.000001727 -0.000002012 9 6 -0.000004471 0.000009677 0.000008631 10 6 -0.000020815 -0.000003549 -0.000001169 11 8 -0.000009405 -0.000004298 0.000007690 12 8 0.000015249 0.000032485 -0.000002483 13 8 0.000007644 -0.000030550 -0.000006741 14 1 -0.000005749 -0.000007268 -0.000001685 15 1 -0.000003600 -0.000001463 -0.000001673 16 1 -0.000024844 0.000001042 0.000005278 17 1 -0.000023058 0.000000793 0.000025722 18 1 0.000010269 -0.000006385 -0.000010911 19 1 -0.000000047 -0.000001299 0.000002358 20 1 -0.000002086 -0.000001866 0.000002374 21 1 0.000002671 -0.000006692 -0.000000469 22 1 0.000012806 0.000007780 -0.000001543 23 1 0.000001569 -0.000006566 -0.000001806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042607 RMS 0.000013010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039069 RMS 0.000006922 Search for a saddle point. Step number 54 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 7 8 9 11 12 13 14 15 19 20 21 22 24 25 27 28 29 32 33 34 35 37 38 39 40 45 47 48 49 50 52 53 54 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 0 0 0 0 0 0 0 Eigenvalues --- -0.05877 0.00046 0.00263 0.00662 0.00801 Eigenvalues --- 0.00850 0.01412 0.01536 0.01682 0.01715 Eigenvalues --- 0.01996 0.02194 0.02366 0.02991 0.03227 Eigenvalues --- 0.03381 0.03535 0.03700 0.04147 0.04323 Eigenvalues --- 0.04583 0.05325 0.05967 0.06184 0.06605 Eigenvalues --- 0.06900 0.07241 0.07329 0.07915 0.08759 Eigenvalues --- 0.09049 0.10783 0.11373 0.13925 0.15719 Eigenvalues --- 0.15864 0.17780 0.20596 0.21989 0.24973 Eigenvalues --- 0.26711 0.29800 0.30383 0.30728 0.31022 Eigenvalues --- 0.32607 0.32654 0.32847 0.32993 0.33474 Eigenvalues --- 0.33805 0.34465 0.34833 0.35872 0.38923 Eigenvalues --- 0.40268 0.44692 0.45346 0.51508 0.59405 Eigenvalues --- 0.65776 0.99606 1.090701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R9 D73 D75 R17 1 0.54589 0.54277 -0.13375 0.13228 -0.12688 D82 R13 D34 R8 D53 1 -0.12071 -0.12041 0.12027 -0.11859 -0.11577 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.08188 0.00130 0.00000 -0.05877 2 R2 -0.05255 -0.01778 0.00000 0.00046 3 R3 0.06611 0.00465 0.00000 0.00263 4 R4 0.06345 0.00307 -0.00001 0.00662 5 R5 -0.05245 -0.02428 0.00000 0.00801 6 R6 0.06619 0.00301 0.00000 0.00850 7 R7 0.06352 0.00347 0.00000 0.01412 8 R8 0.01633 -0.11859 0.00000 0.01536 9 R9 -0.32655 0.54277 0.00000 0.01682 10 R10 0.03735 -0.00364 0.00000 0.01715 11 R11 -0.02317 0.11300 0.00000 0.01996 12 R12 0.03246 0.00243 -0.00001 0.02194 13 R13 0.01636 -0.12041 0.00000 0.02366 14 R14 0.03245 0.00231 0.00000 0.02991 15 R15 -0.32684 0.54589 0.00000 0.03227 16 R16 0.03731 -0.00212 0.00000 0.03381 17 R17 0.04984 -0.12688 0.00000 0.03535 18 R18 0.02516 0.00927 0.00000 0.03700 19 R19 0.03016 -0.00430 0.00000 0.04147 20 R20 0.02509 0.00863 -0.00001 0.04323 21 R21 0.03018 -0.00493 -0.00001 0.04583 22 R22 0.02219 0.00046 0.00000 0.05325 23 R23 0.04474 -0.00242 0.00000 0.05967 24 R24 0.02215 0.00016 -0.00002 0.06184 25 R25 0.04474 -0.00268 0.00000 0.06605 26 R26 -0.25386 0.04197 0.00000 0.06900 27 R27 -0.25169 0.03571 -0.00001 0.07241 28 A1 0.01396 0.01731 0.00001 0.07329 29 A2 -0.00454 -0.01187 -0.00001 0.07915 30 A3 -0.02608 -0.00109 0.00000 0.08759 31 A4 0.01208 -0.02138 0.00000 0.09049 32 A5 -0.01168 0.01133 -0.00001 0.10783 33 A6 0.01774 0.00418 0.00000 0.11373 34 A7 0.01389 0.01872 -0.00001 0.13925 35 A8 -0.00453 -0.01274 0.00000 0.15719 36 A9 -0.02616 -0.00021 0.00000 0.15864 37 A10 0.01195 -0.02311 -0.00001 0.17780 38 A11 -0.01126 0.01274 0.00000 0.20596 39 A12 0.01757 0.00279 0.00002 0.21989 40 A13 -0.00206 0.02729 0.00000 0.24973 41 A14 0.02363 -0.06339 -0.00002 0.26711 42 A15 -0.00889 0.00178 0.00000 0.29800 43 A16 -0.03799 -0.02959 0.00001 0.30383 44 A17 0.01653 0.01837 -0.00002 0.30728 45 A18 0.00091 -0.02981 0.00000 0.31022 46 A19 -0.00953 0.01669 0.00003 0.32607 47 A20 0.01072 0.01652 0.00001 0.32654 48 A21 0.01613 -0.03134 0.00000 0.32847 49 A22 -0.00954 0.01673 0.00002 0.32993 50 A23 0.01613 -0.03160 0.00001 0.33474 51 A24 0.01069 0.01658 -0.00003 0.33805 52 A25 -0.00175 0.02541 -0.00002 0.34465 53 A26 0.02348 -0.06296 0.00001 0.34833 54 A27 -0.00916 0.00114 0.00003 0.35872 55 A28 -0.03821 -0.02938 -0.00001 0.38923 56 A29 0.01661 0.02078 0.00000 0.40268 57 A30 0.00097 -0.03033 0.00000 0.44692 58 A31 0.01221 -0.01619 -0.00001 0.45346 59 A32 0.06240 -0.02180 -0.00001 0.51508 60 A33 -0.00386 -0.08606 0.00000 0.59405 61 A34 -0.01451 0.01895 0.00001 0.65776 62 A35 -0.02415 0.03050 0.00000 0.99606 63 A36 0.00695 0.01483 -0.00005 1.09070 64 A37 0.01231 -0.01574 0.000001000.00000 65 A38 0.06157 -0.02017 0.000001000.00000 66 A39 -0.00364 -0.08279 0.000001000.00000 67 A40 -0.01444 0.01829 0.000001000.00000 68 A41 -0.02419 0.02981 0.000001000.00000 69 A42 0.00714 0.01341 0.000001000.00000 70 A43 0.03121 -0.01109 0.000001000.00000 71 A44 0.08871 0.00815 0.000001000.00000 72 A45 -0.12010 0.00294 0.000001000.00000 73 A46 0.03123 -0.01169 0.000001000.00000 74 A47 0.08869 0.00875 0.000001000.00000 75 A48 -0.12011 0.00280 0.000001000.00000 76 A49 -0.03144 -0.01401 0.000001000.00000 77 A50 -0.02897 0.06165 0.000001000.00000 78 A51 -0.03042 0.06144 0.000001000.00000 79 A52 0.01529 0.06239 0.000001000.00000 80 A53 0.01650 0.06289 0.000001000.00000 81 D1 -0.00143 0.00106 0.000001000.00000 82 D2 0.01956 -0.02506 0.000001000.00000 83 D3 0.02331 -0.02915 0.000001000.00000 84 D4 -0.02262 0.02529 0.000001000.00000 85 D5 -0.00163 -0.00084 0.000001000.00000 86 D6 0.00212 -0.00493 0.000001000.00000 87 D7 -0.02661 0.02771 0.000001000.00000 88 D8 -0.00563 0.00159 0.000001000.00000 89 D9 -0.00187 -0.00250 0.000001000.00000 90 D10 0.00258 0.11080 0.000001000.00000 91 D11 -0.02834 0.04349 0.000001000.00000 92 D12 -0.01673 -0.02335 0.000001000.00000 93 D13 0.01397 0.09185 0.000001000.00000 94 D14 -0.01695 0.02454 0.000001000.00000 95 D15 -0.00534 -0.04229 0.000001000.00000 96 D16 0.03561 0.09086 0.000001000.00000 97 D17 0.00469 0.02355 0.000001000.00000 98 D18 0.01629 -0.04328 0.000001000.00000 99 D19 -0.04070 0.02707 0.000001000.00000 100 D20 -0.04973 0.05653 0.000001000.00000 101 D21 -0.03163 0.03937 0.000001000.00000 102 D22 -0.00047 -0.11377 0.000001000.00000 103 D23 0.03017 -0.04632 0.000001000.00000 104 D24 0.01849 0.02005 0.000001000.00000 105 D25 -0.01174 -0.09340 0.000001000.00000 106 D26 0.01890 -0.02595 0.000001000.00000 107 D27 0.00722 0.04042 0.000001000.00000 108 D28 -0.03333 -0.09054 0.000001000.00000 109 D29 -0.00270 -0.02309 0.000001000.00000 110 D30 -0.01437 0.04328 0.000001000.00000 111 D31 0.03866 -0.02684 0.000001000.00000 112 D32 0.04754 -0.05974 0.000001000.00000 113 D33 0.02946 -0.04049 0.000001000.00000 114 D34 0.00894 0.12027 0.000001000.00000 115 D35 -0.10776 0.11090 0.000001000.00000 116 D36 0.01331 0.03391 0.000001000.00000 117 D37 -0.10339 0.02454 0.000001000.00000 118 D38 -0.00492 -0.01497 0.000001000.00000 119 D39 -0.12162 -0.02434 0.000001000.00000 120 D40 -0.02669 0.01233 0.000001000.00000 121 D41 -0.01335 0.01912 0.000001000.00000 122 D42 -0.00203 0.01539 0.000001000.00000 123 D43 -0.02260 0.00146 0.000001000.00000 124 D44 -0.00927 0.00825 0.000001000.00000 125 D45 0.00205 0.00452 0.000001000.00000 126 D46 -0.03084 -0.00374 0.000001000.00000 127 D47 -0.01751 0.00305 0.000001000.00000 128 D48 -0.00619 -0.00067 0.000001000.00000 129 D49 -0.00032 -0.00317 0.000001000.00000 130 D50 -0.11587 -0.01618 0.000001000.00000 131 D51 0.11537 0.01096 0.000001000.00000 132 D52 -0.00018 -0.00204 0.000001000.00000 133 D53 -0.00919 -0.11577 0.000001000.00000 134 D54 -0.01331 -0.02963 0.000001000.00000 135 D55 0.00497 0.01911 0.000001000.00000 136 D56 0.10738 -0.10756 0.000001000.00000 137 D57 0.10326 -0.02143 0.000001000.00000 138 D58 0.12154 0.02732 0.000001000.00000 139 D59 0.02825 -0.00698 0.000001000.00000 140 D60 0.01469 -0.01369 0.000001000.00000 141 D61 0.00353 -0.01064 0.000001000.00000 142 D62 0.02441 0.00210 0.000001000.00000 143 D63 0.01085 -0.00461 0.000001000.00000 144 D64 -0.00031 -0.00156 0.000001000.00000 145 D65 0.03270 0.00974 0.000001000.00000 146 D66 0.01914 0.00303 0.000001000.00000 147 D67 0.00798 0.00607 0.000001000.00000 148 D68 -0.00105 -0.00205 0.000001000.00000 149 D69 -0.06949 0.01949 0.000001000.00000 150 D70 -0.00733 -0.11046 0.000001000.00000 151 D71 0.06825 -0.02534 0.000001000.00000 152 D72 -0.00019 -0.00380 0.000001000.00000 153 D73 0.06197 -0.13375 0.000001000.00000 154 D74 0.00559 0.11074 0.000001000.00000 155 D75 -0.06285 0.13228 0.000001000.00000 156 D76 -0.00069 0.00233 0.000001000.00000 157 D77 0.15114 0.00859 0.000001000.00000 158 D78 0.12531 -0.00913 0.000001000.00000 159 D79 0.11734 0.02905 0.000001000.00000 160 D80 0.09151 0.01134 0.000001000.00000 161 D81 0.18582 -0.10299 0.000001000.00000 162 D82 0.16000 -0.12071 0.000001000.00000 163 D83 -0.03944 0.01322 0.000001000.00000 164 D84 -0.03311 -0.06604 0.000001000.00000 165 D85 -0.11038 0.08851 0.000001000.00000 166 D86 -0.15063 -0.00309 0.000001000.00000 167 D87 -0.12506 -0.00298 0.000001000.00000 168 D88 -0.11703 -0.02263 0.000001000.00000 169 D89 -0.09146 -0.02251 0.000001000.00000 170 D90 -0.18512 0.10395 0.000001000.00000 171 D91 -0.15955 0.10406 0.000001000.00000 172 D92 0.03779 -0.01759 0.000001000.00000 173 D93 0.03116 0.05873 0.000001000.00000 174 D94 0.10792 -0.08917 0.000001000.00000 175 D95 0.19068 0.04098 0.000001000.00000 176 D96 0.17162 0.04094 0.000001000.00000 177 D97 -0.19080 -0.04335 0.000001000.00000 178 D98 -0.17156 -0.02939 0.000001000.00000 179 D99 0.01923 0.05725 0.000001000.00000 180 D100 -0.01597 -0.05046 0.000001000.00000 RFO step: Lambda0=2.379467040D-10 Lambda=-5.25577485D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028791 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87797 0.00002 0.00000 0.00002 0.00002 2.87799 R2 2.81670 0.00000 0.00000 0.00005 0.00005 2.81675 R3 2.12807 0.00000 0.00000 -0.00001 -0.00001 2.12806 R4 2.12107 0.00000 0.00000 0.00003 0.00003 2.12110 R5 2.81678 -0.00004 0.00000 -0.00018 -0.00018 2.81660 R6 2.12812 -0.00002 0.00000 -0.00008 -0.00008 2.12804 R7 2.12114 -0.00002 0.00000 -0.00008 -0.00008 2.12106 R8 2.63246 0.00003 0.00000 0.00006 0.00006 2.63252 R9 4.08611 0.00000 0.00000 0.00010 0.00010 4.08621 R10 2.08319 -0.00001 0.00000 -0.00004 -0.00004 2.08315 R11 2.64041 0.00000 0.00000 -0.00001 -0.00001 2.64040 R12 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R13 2.63246 0.00001 0.00000 0.00004 0.00004 2.63250 R14 2.07988 0.00000 0.00000 0.00002 0.00002 2.07990 R15 4.08652 0.00000 0.00000 -0.00011 -0.00011 4.08641 R16 2.08315 0.00001 0.00000 0.00004 0.00004 2.08319 R17 2.66166 -0.00001 0.00000 -0.00001 -0.00001 2.66165 R18 2.81423 0.00000 0.00000 0.00002 0.00002 2.81425 R19 2.06533 0.00000 0.00000 0.00002 0.00002 2.06535 R20 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R21 2.06535 -0.00001 0.00000 -0.00003 -0.00003 2.06532 R22 2.66254 0.00000 0.00000 0.00000 0.00000 2.66254 R23 2.30656 -0.00003 0.00000 -0.00002 -0.00002 2.30654 R24 2.66258 -0.00001 0.00000 -0.00003 -0.00003 2.66255 R25 2.30656 -0.00004 0.00000 -0.00003 -0.00003 2.30654 R26 4.21843 0.00000 0.00000 -0.00136 -0.00136 4.21707 R27 4.21808 -0.00001 0.00000 0.00014 0.00014 4.21822 A1 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98199 A2 1.90369 0.00001 0.00000 0.00008 0.00008 1.90377 A3 1.91892 0.00000 0.00000 -0.00005 -0.00005 1.91887 A4 1.87548 0.00000 0.00000 0.00002 0.00002 1.87549 A5 1.92133 0.00000 0.00000 -0.00006 -0.00006 1.92127 A6 1.85772 0.00000 0.00000 0.00003 0.00003 1.85775 A7 1.98196 0.00001 0.00000 0.00004 0.00004 1.98200 A8 1.90370 0.00001 0.00000 0.00007 0.00007 1.90377 A9 1.91887 0.00000 0.00000 -0.00002 -0.00002 1.91885 A10 1.87554 -0.00001 0.00000 -0.00015 -0.00015 1.87540 A11 1.92153 -0.00001 0.00000 -0.00012 -0.00012 1.92141 A12 1.85753 0.00001 0.00000 0.00018 0.00018 1.85771 A13 2.09299 0.00000 0.00000 -0.00004 -0.00004 2.09295 A14 1.65519 0.00001 0.00000 0.00011 0.00011 1.65530 A15 2.02918 0.00000 0.00000 -0.00010 -0.00010 2.02908 A16 1.68876 -0.00001 0.00000 -0.00006 -0.00006 1.68870 A17 2.09380 0.00001 0.00000 0.00014 0.00014 2.09394 A18 1.71106 0.00000 0.00000 -0.00004 -0.00004 1.71102 A19 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A20 2.10714 0.00000 0.00000 0.00002 0.00002 2.10717 A21 2.10014 0.00000 0.00000 -0.00003 -0.00003 2.10011 A22 2.06325 0.00000 0.00000 0.00001 0.00001 2.06325 A23 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A24 2.10718 0.00000 0.00000 -0.00001 -0.00001 2.10717 A25 2.09302 0.00000 0.00000 0.00006 0.00006 2.09308 A26 1.65520 0.00000 0.00000 -0.00012 -0.00012 1.65509 A27 2.02910 0.00000 0.00000 -0.00005 -0.00005 2.02905 A28 1.68862 0.00000 0.00000 -0.00004 -0.00004 1.68858 A29 2.09392 0.00000 0.00000 0.00002 0.00002 2.09394 A30 1.71102 0.00000 0.00000 0.00010 0.00010 1.71111 A31 1.87752 0.00001 0.00000 0.00003 0.00003 1.87755 A32 1.74571 0.00000 0.00000 0.00023 0.00023 1.74594 A33 1.54675 0.00000 0.00000 -0.00015 -0.00015 1.54660 A34 1.86749 0.00000 0.00000 -0.00003 -0.00003 1.86747 A35 2.20182 0.00000 0.00000 -0.00008 -0.00008 2.20174 A36 2.10315 0.00001 0.00000 0.00007 0.00007 2.10323 A37 1.87761 0.00000 0.00000 -0.00001 -0.00001 1.87760 A38 1.74559 0.00001 0.00000 0.00009 0.00009 1.74568 A39 1.54677 0.00000 0.00000 -0.00010 -0.00010 1.54667 A40 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A41 2.20176 0.00000 0.00000 -0.00003 -0.00003 2.20173 A42 2.10323 0.00000 0.00000 0.00005 0.00005 2.10329 A43 1.90270 0.00001 0.00000 0.00003 0.00003 1.90273 A44 2.35201 0.00000 0.00000 0.00000 0.00000 2.35202 A45 2.02844 -0.00001 0.00000 -0.00004 -0.00004 2.02840 A46 1.90269 0.00001 0.00000 0.00004 0.00004 1.90273 A47 2.35205 0.00000 0.00000 -0.00002 -0.00002 2.35203 A48 2.02841 -0.00001 0.00000 -0.00002 -0.00002 2.02839 A49 1.88437 -0.00001 0.00000 -0.00004 -0.00004 1.88432 A50 1.74422 0.00000 0.00000 0.00037 0.00037 1.74459 A51 1.74403 0.00001 0.00000 -0.00013 -0.00013 1.74390 A52 1.82532 0.00000 0.00000 0.00004 0.00004 1.82535 A53 1.82554 0.00000 0.00000 0.00027 0.00027 1.82581 D1 -0.00002 0.00000 0.00000 -0.00069 -0.00069 -0.00071 D2 2.09103 -0.00001 0.00000 -0.00080 -0.00080 2.09024 D3 -2.16152 0.00000 0.00000 -0.00055 -0.00055 -2.16207 D4 -2.09102 0.00000 0.00000 -0.00076 -0.00076 -2.09178 D5 0.00003 0.00000 0.00000 -0.00087 -0.00087 -0.00083 D6 2.03066 0.00001 0.00000 -0.00062 -0.00062 2.03004 D7 2.16128 0.00000 0.00000 -0.00081 -0.00081 2.16047 D8 -2.03085 -0.00001 0.00000 -0.00092 -0.00092 -2.03177 D9 -0.00022 0.00000 0.00000 -0.00067 -0.00067 -0.00089 D10 -0.56225 0.00000 0.00000 0.00056 0.00056 -0.56169 D11 1.19442 0.00000 0.00000 0.00045 0.00045 1.19487 D12 2.96468 0.00000 0.00000 0.00049 0.00049 2.96516 D13 1.54470 0.00000 0.00000 0.00067 0.00067 1.54537 D14 -2.98181 0.00000 0.00000 0.00056 0.00056 -2.98125 D15 -1.21155 0.00000 0.00000 0.00059 0.00059 -1.21096 D16 -2.72225 0.00000 0.00000 0.00068 0.00068 -2.72157 D17 -0.96558 0.00000 0.00000 0.00057 0.00057 -0.96501 D18 0.80468 0.00000 0.00000 0.00061 0.00061 0.80529 D19 -1.60624 0.00000 0.00000 -0.00041 -0.00041 -1.60665 D20 0.58998 0.00000 0.00000 -0.00050 -0.00050 0.58948 D21 2.61739 0.00000 0.00000 -0.00049 -0.00049 2.61690 D22 0.56231 0.00000 0.00000 0.00046 0.00046 0.56277 D23 -1.19452 0.00001 0.00000 0.00047 0.00047 -1.19405 D24 -2.96483 0.00000 0.00000 0.00048 0.00048 -2.96435 D25 -1.54468 0.00000 0.00000 0.00045 0.00045 -1.54423 D26 2.98168 0.00000 0.00000 0.00046 0.00046 2.98214 D27 1.21137 0.00000 0.00000 0.00047 0.00047 1.21184 D28 2.72236 0.00000 0.00000 0.00038 0.00038 2.72273 D29 0.96553 0.00000 0.00000 0.00039 0.00039 0.96592 D30 -0.80478 0.00000 0.00000 0.00040 0.00040 -0.80439 D31 1.60634 0.00000 0.00000 -0.00047 -0.00047 1.60587 D32 -0.58994 -0.00001 0.00000 -0.00042 -0.00042 -0.59036 D33 -2.61742 0.00001 0.00000 -0.00029 -0.00029 -2.61771 D34 -0.58790 0.00000 0.00000 -0.00001 -0.00001 -0.58791 D35 2.72332 0.00000 0.00000 0.00005 0.00005 2.72337 D36 1.14982 0.00000 0.00000 0.00008 0.00008 1.14989 D37 -1.82215 0.00000 0.00000 0.00014 0.00014 -1.82201 D38 2.95355 0.00000 0.00000 0.00002 0.00002 2.95357 D39 -0.01842 0.00000 0.00000 0.00009 0.00009 -0.01833 D40 1.10689 0.00000 0.00000 0.00013 0.00013 1.10702 D41 3.05386 -0.00001 0.00000 0.00016 0.00016 3.05402 D42 -1.12172 0.00000 0.00000 0.00020 0.00020 -1.12152 D43 -1.00386 0.00000 0.00000 0.00016 0.00016 -1.00370 D44 0.94312 0.00000 0.00000 0.00019 0.00019 0.94331 D45 3.05072 0.00000 0.00000 0.00023 0.00023 3.05095 D46 -3.12702 -0.00001 0.00000 0.00004 0.00004 -3.12698 D47 -1.18004 -0.00001 0.00000 0.00007 0.00007 -1.17997 D48 0.92756 -0.00001 0.00000 0.00011 0.00011 0.92767 D49 0.00005 0.00000 0.00000 -0.00017 -0.00017 -0.00012 D50 -2.97269 0.00000 0.00000 -0.00019 -0.00019 -2.97288 D51 2.97272 0.00000 0.00000 -0.00022 -0.00022 2.97250 D52 -0.00002 0.00000 0.00000 -0.00025 -0.00025 -0.00027 D53 0.58782 0.00000 0.00000 -0.00012 -0.00012 0.58770 D54 -1.14983 0.00000 0.00000 0.00003 0.00003 -1.14980 D55 -2.95346 0.00000 0.00000 -0.00006 -0.00006 -2.95351 D56 -2.72334 0.00000 0.00000 -0.00009 -0.00009 -2.72343 D57 1.82220 0.00000 0.00000 0.00006 0.00006 1.82226 D58 0.01857 0.00000 0.00000 -0.00003 -0.00003 0.01854 D59 -1.10662 0.00000 0.00000 0.00016 0.00016 -1.10645 D60 -3.05362 0.00001 0.00000 0.00009 0.00009 -3.05353 D61 1.12203 0.00000 0.00000 0.00003 0.00003 1.12206 D62 1.00414 0.00000 0.00000 0.00019 0.00019 1.00433 D63 -0.94287 0.00000 0.00000 0.00012 0.00012 -0.94275 D64 -3.05040 0.00000 0.00000 0.00006 0.00006 -3.05034 D65 3.12738 0.00000 0.00000 0.00022 0.00022 3.12761 D66 1.18038 0.00001 0.00000 0.00015 0.00015 1.18052 D67 -0.92715 0.00000 0.00000 0.00009 0.00009 -0.92707 D68 -0.00015 0.00000 0.00000 -0.00021 -0.00021 -0.00037 D69 -1.86268 0.00000 0.00000 -0.00031 -0.00031 -1.86299 D70 1.77226 0.00000 0.00000 -0.00037 -0.00037 1.77189 D71 1.86248 0.00001 0.00000 0.00005 0.00005 1.86253 D72 -0.00005 0.00000 0.00000 -0.00004 -0.00004 -0.00010 D73 -2.64829 0.00000 0.00000 -0.00011 -0.00011 -2.64840 D74 -1.77250 0.00001 0.00000 0.00001 0.00001 -1.77250 D75 2.64815 0.00000 0.00000 -0.00009 -0.00009 2.64807 D76 -0.00009 0.00000 0.00000 -0.00015 -0.00015 -0.00024 D77 1.94919 0.00000 0.00000 0.00020 0.00020 1.94939 D78 -1.20273 0.00001 0.00000 0.00049 0.00049 -1.20223 D79 -0.00563 0.00000 0.00000 0.00009 0.00009 -0.00554 D80 3.12564 0.00000 0.00000 0.00038 0.00038 3.12602 D81 -2.68736 0.00000 0.00000 0.00018 0.00018 -2.68718 D82 0.44391 0.00000 0.00000 0.00047 0.00047 0.44438 D83 -0.67715 0.00000 0.00000 -0.00036 -0.00036 -0.67751 D84 1.25816 0.00000 0.00000 -0.00046 -0.00046 1.25769 D85 -2.43693 0.00000 0.00000 -0.00054 -0.00054 -2.43747 D86 -1.94915 0.00000 0.00000 -0.00003 -0.00003 -1.94918 D87 1.20256 0.00000 0.00000 0.00012 0.00012 1.20268 D88 0.00572 0.00000 0.00000 -0.00001 -0.00001 0.00571 D89 -3.12577 0.00000 0.00000 0.00015 0.00015 -3.12562 D90 2.68743 0.00000 0.00000 0.00002 0.00002 2.68746 D91 -0.44405 0.00000 0.00000 0.00018 0.00018 -0.44387 D92 0.67712 -0.00001 0.00000 -0.00034 -0.00034 0.67678 D93 -1.25830 -0.00001 0.00000 -0.00024 -0.00024 -1.25853 D94 2.43678 -0.00001 0.00000 -0.00029 -0.00029 2.43649 D95 -0.00924 0.00000 0.00000 0.00007 0.00007 -0.00918 D96 3.12435 0.00000 0.00000 -0.00006 -0.00006 3.12429 D97 0.00921 0.00000 0.00000 -0.00009 -0.00009 0.00912 D98 -3.12421 0.00000 0.00000 -0.00033 -0.00033 -3.12454 D99 0.35150 0.00000 0.00000 0.00067 0.00067 0.35217 D100 -0.35139 0.00000 0.00000 0.00059 0.00059 -0.35080 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001561 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-2.616454D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 1.558 1.5264 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4905 1.5149 1.5369 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1261 1.098 1.1193 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1224 1.0952 1.1193 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4906 1.5149 1.5369 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1262 1.098 1.1193 -DE/DX = 0.0 ! ! R7 R(2,17) 1.1225 1.0952 1.1193 -DE/DX = 0.0 ! ! R8 R(3,4) 1.393 1.3913 1.5026 -DE/DX = 0.0 ! ! R9 R(3,8) 2.1623 2.2688 1.5358 -DE/DX = 0.0 ! ! R10 R(3,18) 1.1024 1.0875 1.1181 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3972 1.4033 1.3439 -DE/DX = 0.0 ! ! R12 R(4,19) 1.1006 1.0867 1.0937 -DE/DX = 0.0 ! ! R13 R(5,6) 1.393 1.3912 1.5027 -DE/DX = 0.0 ! ! R14 R(5,20) 1.1006 1.0867 1.0937 -DE/DX = 0.0 ! ! R15 R(6,7) 2.1625 2.2691 1.5358 -DE/DX = 0.0 ! ! R16 R(6,21) 1.1024 1.0875 1.1181 -DE/DX = 0.0 ! ! R17 R(7,8) 1.4085 1.3939 1.5486 -DE/DX = 0.0 ! ! R18 R(7,10) 1.4892 1.4794 1.5112 -DE/DX = 0.0 ! ! R19 R(7,22) 1.0929 1.0817 1.1213 -DE/DX = 0.0 ! ! R20 R(8,9) 1.4892 1.4795 1.5112 -DE/DX = 0.0 ! ! R21 R(8,23) 1.0929 1.0817 1.1213 -DE/DX = 0.0 ! ! R22 R(9,11) 1.409 1.4 1.3981 -DE/DX = 0.0 ! ! R23 R(9,13) 1.2206 1.2018 1.2198 -DE/DX = 0.0 ! ! R24 R(10,11) 1.409 1.4001 1.398 -DE/DX = 0.0 ! ! R25 R(10,12) 1.2206 1.2018 1.2198 -DE/DX = 0.0 ! ! R26 R(15,22) 2.2323 2.3493 2.4495 -DE/DX = 0.0 ! ! R27 R(17,23) 2.2321 2.3482 2.4496 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5605 112.7803 110.0336 -DE/DX = 0.0 ! ! A2 A(2,1,14) 109.0733 109.3132 110.278 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.946 111.2001 110.4206 -DE/DX = 0.0 ! ! A4 A(6,1,14) 107.457 106.9917 108.9251 -DE/DX = 0.0 ! ! A5 A(6,1,15) 110.084 110.5348 109.4913 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.4394 105.6777 107.6434 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5578 112.7795 110.0335 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.0738 109.3138 110.2806 -DE/DX = 0.0 ! ! A9 A(1,2,17) 109.9432 111.2003 110.4195 -DE/DX = 0.0 ! ! A10 A(3,2,16) 107.4608 107.0015 108.9244 -DE/DX = 0.0 ! ! A11 A(3,2,17) 110.0956 110.5288 109.4903 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.4285 105.6743 107.6437 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.9194 119.6138 107.3919 -DE/DX = 0.0 ! ! A14 A(2,3,8) 94.8356 94.3217 106.5733 -DE/DX = 0.0 ! ! A15 A(2,3,18) 116.2635 116.627 111.3558 -DE/DX = 0.0 ! ! A16 A(4,3,8) 96.7587 98.9605 108.6588 -DE/DX = 0.0 ! ! A17 A(4,3,18) 119.9661 118.959 112.2646 -DE/DX = 0.0 ! ! A18 A(8,3,18) 98.0365 98.6381 110.3718 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.2164 118.5044 114.2733 -DE/DX = 0.0 ! ! A20 A(3,4,19) 120.7304 120.098 119.689 -DE/DX = 0.0 ! ! A21 A(5,4,19) 120.3289 119.781 126.0368 -DE/DX = 0.0 ! ! A22 A(4,5,6) 118.2154 118.5025 114.2733 -DE/DX = 0.0 ! ! A23 A(4,5,20) 120.3284 119.7812 126.0365 -DE/DX = 0.0 ! ! A24 A(6,5,20) 120.7324 120.1019 119.6893 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.9211 119.6017 107.3925 -DE/DX = 0.0 ! ! A26 A(1,6,7) 94.8362 94.33 106.5713 -DE/DX = 0.0 ! ! A27 A(1,6,21) 116.2587 116.633 111.3582 -DE/DX = 0.0 ! ! A28 A(5,6,7) 96.7508 98.9623 108.6593 -DE/DX = 0.0 ! ! A29 A(5,6,21) 119.973 118.9626 112.2671 -DE/DX = 0.0 ! ! A30 A(7,6,21) 98.0341 98.6337 110.3678 -DE/DX = 0.0 ! ! A31 A(6,7,8) 107.5742 107.139 109.607 -DE/DX = 0.0 ! ! A32 A(6,7,10) 100.0216 97.809 113.3916 -DE/DX = 0.0 ! ! A33 A(6,7,22) 88.6223 89.7588 109.5765 -DE/DX = 0.0 ! ! A34 A(8,7,10) 106.9995 107.4997 104.105 -DE/DX = 0.0 ! ! A35 A(8,7,22) 126.1551 126.6808 111.3158 -DE/DX = 0.0 ! ! A36 A(10,7,22) 120.5019 120.0368 108.7666 -DE/DX = 0.0 ! ! A37 A(3,8,7) 107.5791 107.1382 109.6078 -DE/DX = 0.0 ! ! A38 A(3,8,9) 100.0149 97.8398 113.3935 -DE/DX = 0.0 ! ! A39 A(3,8,23) 88.6236 89.7511 109.5798 -DE/DX = 0.0 ! ! A40 A(7,8,9) 106.9989 107.497 104.1043 -DE/DX = 0.0 ! ! A41 A(7,8,23) 126.1514 126.6794 111.3146 -DE/DX = 0.0 ! ! A42 A(9,8,23) 120.5064 120.0317 108.7623 -DE/DX = 0.0 ! ! A43 A(8,9,11) 109.0165 107.4374 111.0687 -DE/DX = 0.0 ! ! A44 A(8,9,13) 134.7604 130.7738 133.1139 -DE/DX = 0.0 ! ! A45 A(11,9,13) 116.2209 121.7871 115.8019 -DE/DX = 0.0 ! ! A46 A(7,10,11) 109.016 107.4362 111.0687 -DE/DX = 0.0 ! ! A47 A(7,10,12) 134.7627 130.7764 133.1119 -DE/DX = 0.0 ! ! A48 A(11,10,12) 116.2191 121.7856 115.8039 -DE/DX = 0.0 ! ! A49 A(9,11,10) 107.9662 109.2816 109.6235 -DE/DX = 0.0 ! ! A50 A(1,15,22) 99.9365 100.7595 90.7117 -DE/DX = 0.0 ! ! A51 A(2,17,23) 99.9256 100.8173 90.7135 -DE/DX = 0.0 ! ! A52 A(7,22,15) 104.5829 103.2329 89.9834 -DE/DX = 0.0 ! ! A53 A(8,23,17) 104.5958 103.1918 89.9756 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0013 0.0636 0.0015 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 119.8075 118.9594 120.1846 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -123.846 -124.7452 -120.9755 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -119.8068 -118.8201 -120.1808 -DE/DX = 0.0 ! ! D5 D(14,1,2,16) 0.002 0.0758 0.0023 -DE/DX = 0.0 ! ! D6 D(14,1,2,17) 116.3485 116.3712 118.8422 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 123.8322 124.8808 120.9806 -DE/DX = 0.0 ! ! D8 D(15,1,2,16) -116.359 -116.2233 -118.8363 -DE/DX = 0.0 ! ! D9 D(15,1,2,17) -0.0125 0.0721 0.0036 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -32.2148 -33.54 -55.0581 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 68.4351 69.3275 61.2378 -DE/DX = 0.0 ! ! D12 D(2,1,6,21) 169.8635 171.2382 -178.3465 -DE/DX = 0.0 ! ! D13 D(14,1,6,5) 88.5049 86.686 65.9392 -DE/DX = 0.0 ! ! D14 D(14,1,6,7) -170.8451 -170.4465 -177.7649 -DE/DX = 0.0 ! ! D15 D(14,1,6,21) -69.4168 -68.5357 -57.3492 -DE/DX = 0.0 ! ! D16 D(15,1,6,5) -155.9733 -158.7195 -176.5931 -DE/DX = 0.0 ! ! D17 D(15,1,6,7) -55.3234 -55.852 -60.2972 -DE/DX = 0.0 ! ! D18 D(15,1,6,21) 46.105 46.0587 60.1185 -DE/DX = 0.0 ! ! D19 D(2,1,15,22) -92.0309 -90.1925 -90.438 -DE/DX = 0.0 ! ! D20 D(6,1,15,22) 33.8035 35.8776 30.8636 -DE/DX = 0.0 ! ! D21 D(14,1,15,22) 149.9656 151.2977 149.1321 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 32.2177 33.4458 55.0583 -DE/DX = 0.0 ! ! D23 D(1,2,3,8) -68.4408 -69.4172 -61.2377 -DE/DX = 0.0 ! ! D24 D(1,2,3,18) -169.8725 -171.3274 178.3417 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) -88.5035 -86.787 -65.9417 -DE/DX = 0.0 ! ! D26 D(16,2,3,8) 170.838 170.35 177.7622 -DE/DX = 0.0 ! ! D27 D(16,2,3,18) 69.4063 68.4398 57.3417 -DE/DX = 0.0 ! ! D28 D(17,2,3,4) 155.9795 158.6202 176.5912 -DE/DX = 0.0 ! ! D29 D(17,2,3,8) 55.321 55.7572 60.2952 -DE/DX = 0.0 ! ! D30 D(17,2,3,18) -46.1107 -46.153 -60.1254 -DE/DX = 0.0 ! ! D31 D(1,2,17,23) 92.0362 90.2883 90.44 -DE/DX = 0.0 ! ! D32 D(3,2,17,23) -33.801 -35.7762 -30.86 -DE/DX = 0.0 ! ! D33 D(16,2,17,23) -149.9673 -151.203 -149.1274 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) -33.684 -35.3747 -57.6574 -DE/DX = 0.0 ! ! D35 D(2,3,4,19) 156.0348 159.1461 122.0182 -DE/DX = 0.0 ! ! D36 D(8,3,4,5) 65.8796 64.842 57.2567 -DE/DX = 0.0 ! ! D37 D(8,3,4,19) -104.4017 -100.6371 -123.0677 -DE/DX = 0.0 ! ! D38 D(18,3,4,5) 169.2259 169.9733 179.6191 -DE/DX = 0.0 ! ! D39 D(18,3,4,19) -1.0554 4.4942 -0.7053 -DE/DX = 0.0 ! ! D40 D(2,3,8,7) 63.4201 64.5243 60.9562 -DE/DX = 0.0 ! ! D41 D(2,3,8,9) 174.9736 175.6278 176.803 -DE/DX = 0.0 ! ! D42 D(2,3,8,23) -64.2696 -64.0669 -61.4729 -DE/DX = 0.0 ! ! D43 D(4,3,8,7) -57.5167 -56.3796 -54.4897 -DE/DX = 0.0 ! ! D44 D(4,3,8,9) 54.0367 54.724 61.3572 -DE/DX = 0.0 ! ! D45 D(4,3,8,23) 174.7936 175.0292 -176.9188 -DE/DX = 0.0 ! ! D46 D(18,3,8,7) -179.165 -177.6946 -177.9925 -DE/DX = 0.0 ! ! D47 D(18,3,8,9) -67.6116 -66.591 -62.1457 -DE/DX = 0.0 ! ! D48 D(18,3,8,23) 53.1453 53.7142 59.5784 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) 0.0027 0.0178 0.0059 -DE/DX = 0.0 ! ! D50 D(3,4,5,20) -170.3227 -165.5186 179.6593 -DE/DX = 0.0 ! ! D51 D(19,4,5,6) 170.3244 165.5441 -179.6456 -DE/DX = 0.0 ! ! D52 D(19,4,5,20) -0.001 0.0077 0.0079 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 33.6796 35.3813 57.648 -DE/DX = 0.0 ! ! D54 D(4,5,6,7) -65.8802 -64.8431 -57.2643 -DE/DX = 0.0 ! ! D55 D(4,5,6,21) -169.2206 -169.9714 -179.6235 -DE/DX = 0.0 ! ! D56 D(20,5,6,1) -156.0358 -159.13 -122.0294 -DE/DX = 0.0 ! ! D57 D(20,5,6,7) 104.4044 100.6456 123.0583 -DE/DX = 0.0 ! ! D58 D(20,5,6,21) 1.0641 -4.4827 0.699 -DE/DX = 0.0 ! ! D59 D(1,6,7,8) -63.4045 -64.5827 -60.9628 -DE/DX = 0.0 ! ! D60 D(1,6,7,10) -174.9598 -175.6775 -176.8089 -DE/DX = 0.0 ! ! D61 D(1,6,7,22) 64.2877 64.0132 61.4651 -DE/DX = 0.0 ! ! D62 D(5,6,7,8) 57.5328 56.3109 54.4829 -DE/DX = 0.0 ! ! D63 D(5,6,7,10) -54.0225 -54.784 -61.3632 -DE/DX = 0.0 ! ! D64 D(5,6,7,22) -174.775 -175.0933 176.9108 -DE/DX = 0.0 ! ! D65 D(21,6,7,8) 179.1859 177.629 177.9865 -DE/DX = 0.0 ! ! D66 D(21,6,7,10) 67.6305 66.5342 62.1405 -DE/DX = 0.0 ! ! D67 D(21,6,7,22) -53.1219 -53.7751 -59.5855 -DE/DX = 0.0 ! ! D68 D(6,7,8,3) -0.0088 0.0389 0.0054 -DE/DX = 0.0 ! ! D69 D(6,7,8,9) -106.7239 -104.2539 -121.602 -DE/DX = 0.0 ! ! D70 D(6,7,8,23) 101.5432 102.9836 121.3957 -DE/DX = 0.0 ! ! D71 D(10,7,8,3) 106.712 104.2985 121.6105 -DE/DX = 0.0 ! ! D72 D(10,7,8,9) -0.003 0.0057 0.0031 -DE/DX = 0.0 ! ! D73 D(10,7,8,23) -151.736 -152.7568 -116.9992 -DE/DX = 0.0 ! ! D74 D(22,7,8,3) -101.5569 -102.9175 -121.3811 -DE/DX = 0.0 ! ! D75 D(22,7,8,9) 151.728 152.7897 117.0116 -DE/DX = 0.0 ! ! D76 D(22,7,8,23) -0.0049 0.0272 0.0093 -DE/DX = 0.0 ! ! D77 D(6,7,10,11) 111.6804 105.2494 120.0953 -DE/DX = 0.0 ! ! D78 D(6,7,10,12) -68.9111 -74.2633 -61.4345 -DE/DX = 0.0 ! ! D79 D(8,7,10,11) -0.3225 -5.5517 1.0386 -DE/DX = 0.0 ! ! D80 D(8,7,10,12) 179.086 174.9356 179.5088 -DE/DX = 0.0 ! ! D81 D(22,7,10,11) -153.9744 -160.4845 -117.7272 -DE/DX = 0.0 ! ! D82 D(22,7,10,12) 25.4341 20.0027 60.743 -DE/DX = 0.0 ! ! D83 D(6,7,22,15) -38.7978 -36.782 -32.104 -DE/DX = 0.0 ! ! D84 D(8,7,22,15) 72.087 74.584 89.3002 -DE/DX = 0.0 ! ! D85 D(10,7,22,15) -139.6258 -135.6706 -156.5662 -DE/DX = 0.0 ! ! D86 D(3,8,9,11) -111.6778 -105.269 -120.1022 -DE/DX = 0.0 ! ! D87 D(3,8,9,13) 68.9014 74.2428 61.4283 -DE/DX = 0.0 ! ! D88 D(7,8,9,11) 0.3276 5.5424 -1.044 -DE/DX = 0.0 ! ! D89 D(7,8,9,13) -179.0932 -174.9458 -179.5135 -DE/DX = 0.0 ! ! D90 D(23,8,9,11) 153.9786 160.4566 117.718 -DE/DX = 0.0 ! ! D91 D(23,8,9,13) -25.4422 -20.0316 -60.7515 -DE/DX = 0.0 ! ! D92 D(3,8,23,17) 38.7961 36.8533 32.1078 -DE/DX = 0.0 ! ! D93 D(7,8,23,17) -72.095 -74.505 -89.2988 -DE/DX = 0.0 ! ! D94 D(9,8,23,17) 139.6174 135.7728 156.5717 -DE/DX = 0.0 ! ! D95 D(8,9,11,10) -0.5296 -9.1648 1.7538 -DE/DX = 0.0 ! ! D96 D(13,9,11,10) 179.012 171.2701 -179.4871 -DE/DX = 0.0 ! ! D97 D(7,10,11,9) 0.5277 9.1682 -1.7516 -DE/DX = 0.0 ! ! D98 D(12,10,11,9) -179.0041 -171.2659 179.4888 -DE/DX = 0.0 ! ! D99 D(1,15,22,7) 20.1397 18.3075 0.8992 -DE/DX = 0.0 ! ! D100 D(2,17,23,8) -20.1333 -18.4508 -0.9049 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378927 -0.761434 -0.575028 2 6 0 2.378714 0.761520 -0.575559 3 6 0 1.303767 1.357407 0.267782 4 6 0 0.879060 0.699102 1.419655 5 6 0 0.879264 -0.698142 1.420128 6 6 0 1.304221 -1.357081 0.268711 7 6 0 -0.313604 -0.704645 -1.009313 8 6 0 -0.313630 0.703842 -1.009840 9 6 0 -1.480624 1.139509 -0.193667 10 6 0 -1.480527 -1.139757 -0.192760 11 8 0 -2.155092 0.000050 0.287878 12 8 0 -1.954334 -2.219612 0.122263 13 8 0 -1.954400 2.219599 0.120594 14 1 0 3.365306 -1.129150 -0.175026 15 1 0 2.300010 -1.144709 -1.627030 16 1 0 3.365024 1.129807 -0.175839 17 1 0 2.299914 1.143999 -1.627896 18 1 0 1.150515 2.444378 0.166584 19 1 0 0.405049 1.255090 2.242808 20 1 0 0.405429 -1.253699 2.243665 21 1 0 1.151280 -2.444126 0.168069 22 1 0 0.083657 -1.349730 -1.797054 23 1 0 0.083697 1.348300 -1.798073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522954 0.000000 3 C 2.521068 1.490576 0.000000 4 C 2.891631 2.496746 1.393038 0.000000 5 C 2.496727 2.891666 2.394449 1.397245 0.000000 6 C 1.490531 2.521070 2.714488 2.394436 1.393036 7 C 2.727921 3.096184 2.915291 3.048416 2.706503 8 C 3.096120 2.727754 2.162276 2.706470 3.048492 9 C 4.319161 3.896563 2.830768 2.892209 3.398583 10 C 3.896748 4.319159 3.768318 3.398373 2.892239 11 O 4.677798 4.677687 3.715714 3.312956 3.313123 12 O 4.624895 5.305601 4.840606 4.269689 3.468228 13 O 5.305485 4.624554 3.373528 3.468136 4.269854 14 H 1.126126 2.169890 3.260212 3.473749 2.985077 15 H 1.122423 2.178415 3.292931 3.834192 3.391623 16 H 2.169916 1.126153 2.120703 2.985151 3.473833 17 H 2.178405 1.122459 2.152080 3.391803 3.834343 18 H 3.512295 2.211620 1.102377 2.165609 3.394169 19 H 3.987827 3.475940 2.172301 1.100631 2.171819 20 H 3.475925 3.987855 3.395439 2.171809 1.100626 21 H 2.211508 3.512228 3.805897 3.394180 2.165665 22 H 2.666027 3.349136 3.616740 3.895844 3.377546 23 H 3.348865 2.665699 2.399252 3.377549 3.895853 6 7 8 9 10 6 C 0.000000 7 C 2.162493 0.000000 8 C 2.915397 1.408488 0.000000 9 C 3.768569 2.329832 1.489234 0.000000 10 C 2.831079 1.489225 2.329834 2.279266 0.000000 11 O 3.716049 2.360165 2.360165 1.408956 1.408976 12 O 3.373957 2.503514 3.538383 3.407038 1.220581 13 O 4.840784 3.538376 2.503503 1.220581 3.407055 14 H 2.120596 3.796132 4.194204 5.350719 4.845877 15 H 2.151866 2.721434 3.260242 4.643853 4.043465 16 H 3.260237 4.194305 3.795985 4.845691 5.350755 17 H 3.293012 3.260461 2.721460 4.043452 4.644017 18 H 3.805936 3.666432 2.560695 2.958945 4.460666 19 H 3.395439 3.864365 3.376402 3.083104 3.901626 20 H 2.172317 3.376439 3.864494 3.901951 3.083177 21 H 1.102356 2.560841 3.666488 4.460965 2.959389 22 H 2.399420 1.092926 2.234883 3.348751 2.250449 23 H 3.616678 2.234854 1.092934 2.250514 3.348769 11 12 13 14 15 11 O 0.000000 12 O 2.234868 0.000000 13 O 2.234873 4.439211 0.000000 14 H 5.653686 5.438388 6.292915 0.000000 15 H 4.982497 4.723863 5.698487 1.800948 0.000000 16 H 5.653589 6.293095 5.437995 2.258957 2.900626 17 H 4.982558 5.698734 4.723698 2.900534 2.288708 18 H 4.112966 5.603111 3.113381 4.218068 4.173719 19 H 3.457050 4.704992 3.316786 4.504846 4.932094 20 H 3.457349 3.316898 4.705318 3.824455 4.310870 21 H 4.113447 3.114055 5.603377 2.597844 2.496086 22 H 3.343777 2.931532 4.535544 3.667268 2.232299 23 H 3.343822 4.535555 2.931601 4.420520 3.340118 16 17 18 19 20 16 H 0.000000 17 H 1.800870 0.000000 18 H 2.597961 2.496450 0.000000 19 H 3.824527 4.311056 2.506159 0.000000 20 H 4.504921 4.932243 4.306414 2.508789 0.000000 21 H 4.218049 4.173667 4.888505 4.306460 2.506294 22 H 4.420838 3.340523 4.403330 4.817558 4.054648 23 H 3.666946 2.232110 2.489853 4.054710 4.817630 21 22 23 21 H 0.000000 22 H 2.489825 0.000000 23 H 4.403174 2.698030 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401779 0.761353 -0.515858 2 6 0 -2.401643 -0.761601 -0.515793 3 6 0 -1.303259 -1.357211 0.296990 4 6 0 -0.846060 -0.698474 1.436108 5 6 0 -0.846194 0.698770 1.436034 6 6 0 -1.303575 1.357277 0.296858 7 6 0 0.277365 0.704253 -1.026231 8 6 0 0.277319 -0.704234 -1.026201 9 6 0 1.466950 -1.139639 -0.243246 10 6 0 1.466972 1.139627 -0.243239 11 8 0 2.154837 -0.000027 0.218545 12 8 0 1.949558 2.219581 0.057807 13 8 0 1.949396 -2.219630 0.057893 14 1 0 -3.376414 1.129278 -0.088216 15 1 0 -2.352682 1.144209 -1.569825 16 1 0 -3.376247 -1.129679 -0.088143 17 1 0 -2.352705 -1.144499 -1.569788 18 1 0 -1.152979 -2.444230 0.191921 19 1 0 -0.348941 -1.254162 2.245721 20 1 0 -0.349193 1.254627 2.245596 21 1 0 -1.153502 2.444275 0.191494 22 1 0 -0.142029 1.349048 -1.802655 23 1 0 -0.142207 -1.348982 -1.802606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577728 0.8581050 0.6509573 ********************************************************************** 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 -- -1.55276 -1.45885 -1.44113 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18302 -0.97000 -0.89293 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60026 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47290 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10659 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15076 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140044 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140034 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083441 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150345 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150361 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083405 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 C 4.206918 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206842 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.678887 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.678884 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.258672 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265264 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.265273 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900624 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.909893 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.900638 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909895 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861273 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.847285 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.847286 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861279 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826730 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826730 Mulliken charges: 1 1 C -0.140044 2 C -0.140034 3 C -0.083441 4 C -0.150345 5 C -0.150361 6 C -0.083405 7 C -0.206918 8 C -0.206842 9 C 0.321113 10 C 0.321116 11 O -0.258672 12 O -0.265264 13 O -0.265273 14 H 0.099376 15 H 0.090107 16 H 0.099362 17 H 0.090105 18 H 0.138727 19 H 0.152715 20 H 0.152714 21 H 0.138721 22 H 0.173270 23 H 0.173270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049440 2 C 0.049433 3 C 0.055286 4 C 0.002370 5 C 0.002353 6 C 0.055316 7 C -0.033648 8 C -0.033572 9 C 0.321113 10 C 0.321116 11 O -0.258672 12 O -0.265264 13 O -0.265273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8570 Y= 0.0002 Z= -1.9278 Tot= 6.1661 N-N= 4.686214697642D+02 E-N=-8.394465341164D+02 KE=-4.711698360033D+01 1|1| IMPERIAL COLLEGE-CHWS-137|FTS|RAM1|ZDO|C10H10O3|SA4213|11-Dec-201 5|0||# opt=qst2 freq am1 geom=connectivity integral=grid=ultrafine||Op tFreq_Endo_QST2_SemiAM1 SA4213TS||0,1|C,2.3789272312,-0.7614342862,-0. 5750282697|C,2.3787139933,0.7615196979,-0.5755592677|C,1.303767485,1.3 574068057,0.2677817997|C,0.8790603838,0.6991022333,1.4196554603|C,0.87 92642344,-0.6981422595,1.4201281122|C,1.3042212965,-1.3570810892,0.268 7108921|C,-0.3136037576,-0.7046451648,-1.0093130388|C,-0.3136299046,0. 7038423228,-1.0098401884|C,-1.4806236421,1.139508561,-0.193666737|C,-1 .4805270744,-1.1397572779,-0.1927603657|O,-2.1550919433,0.0000504441,0 .2878776919|O,-1.9543338623,-2.2196122066,0.1222628001|O,-1.9543998456 ,2.2195989507,0.1205943357|H,3.3653062787,-1.1291495491,-0.1750255818| H,2.3000096688,-1.1447089788,-1.6270295655|H,3.365024363,1.1298070411, -0.17583909|H,2.2999141691,1.143998996,-1.6278963968|H,1.1505151961,2. 4443781628,0.166584096|H,0.4050490477,1.2550896251,2.2428080395|H,0.40 54285004,-1.2536992775,2.2436654964|H,1.1512795614,-2.4441264997,0.168 0689999|H,0.0836574086,-1.3497299571,-1.7970540306|H,0.0836972117,1.34 8299706,-1.7980731918||Version=EM64W-G09RevD.01|State=1-A|HF=-0.051504 8|RMSD=9.950e-009|RMSF=1.301e-005|Dipole=2.281895,-0.0002809,-0.823429 3|PG=C01 [X(C10H10O3)]||@ CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 2 minutes 28.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 14:02:08 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,18=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=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.chk" ---------------------------------- OptFreq_Endo_QST2_SemiAM1 SA4213TS ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.3789272312,-0.7614342862,-0.5750282697 C,0,2.3787139933,0.7615196979,-0.5755592677 C,0,1.303767485,1.3574068057,0.2677817997 C,0,0.8790603838,0.6991022333,1.4196554603 C,0,0.8792642344,-0.6981422595,1.4201281122 C,0,1.3042212965,-1.3570810892,0.2687108921 C,0,-0.3136037576,-0.7046451648,-1.0093130388 C,0,-0.3136299046,0.7038423228,-1.0098401884 C,0,-1.4806236421,1.139508561,-0.193666737 C,0,-1.4805270744,-1.1397572779,-0.1927603657 O,0,-2.1550919433,0.0000504441,0.2878776919 O,0,-1.9543338623,-2.2196122066,0.1222628001 O,0,-1.9543998456,2.2195989507,0.1205943357 H,0,3.3653062787,-1.1291495491,-0.1750255818 H,0,2.3000096688,-1.1447089788,-1.6270295655 H,0,3.365024363,1.1298070411,-0.17583909 H,0,2.2999141691,1.143998996,-1.6278963968 H,0,1.1505151961,2.4443781628,0.166584096 H,0,0.4050490477,1.2550896251,2.2428080395 H,0,0.4054285004,-1.2536992775,2.2436654964 H,0,1.1512795614,-2.4441264997,0.1680689999 H,0,0.0836574086,-1.3497299571,-1.7970540306 H,0,0.0836972117,1.348299706,-1.7980731918 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4905 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.1261 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.1224 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.1262 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.1225 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.393 calculate D2E/DX2 analytically ! ! R9 R(3,8) 2.1623 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.1024 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3972 calculate D2E/DX2 analytically ! ! R12 R(4,19) 1.1006 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.393 calculate D2E/DX2 analytically ! ! R14 R(5,20) 1.1006 calculate D2E/DX2 analytically ! ! R15 R(6,7) 2.1625 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.1024 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.4085 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.4892 calculate D2E/DX2 analytically ! ! R19 R(7,22) 1.0929 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.4892 calculate D2E/DX2 analytically ! ! R21 R(8,23) 1.0929 calculate D2E/DX2 analytically ! ! R22 R(9,11) 1.409 calculate D2E/DX2 analytically ! ! R23 R(9,13) 1.2206 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.409 calculate D2E/DX2 analytically ! ! R25 R(10,12) 1.2206 calculate D2E/DX2 analytically ! ! R26 R(15,22) 2.2323 calculate D2E/DX2 analytically ! ! R27 R(17,23) 2.2321 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.5605 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 109.0733 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 109.946 calculate D2E/DX2 analytically ! ! A4 A(6,1,14) 107.457 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 110.084 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 106.4394 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.5578 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 109.0738 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 109.9432 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 107.4608 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 110.0956 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 106.4285 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 119.9194 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 94.8356 calculate D2E/DX2 analytically ! ! A15 A(2,3,18) 116.2635 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 96.7587 calculate D2E/DX2 analytically ! ! A17 A(4,3,18) 119.9661 calculate D2E/DX2 analytically ! ! A18 A(8,3,18) 98.0365 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.2164 calculate D2E/DX2 analytically ! ! A20 A(3,4,19) 120.7304 calculate D2E/DX2 analytically ! ! A21 A(5,4,19) 120.3289 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 118.2154 calculate D2E/DX2 analytically ! ! A23 A(4,5,20) 120.3284 calculate D2E/DX2 analytically ! ! A24 A(6,5,20) 120.7324 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 119.9211 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 94.8362 calculate D2E/DX2 analytically ! ! A27 A(1,6,21) 116.2587 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 96.7508 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 119.973 calculate D2E/DX2 analytically ! ! A30 A(7,6,21) 98.0341 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 107.5742 calculate D2E/DX2 analytically ! ! A32 A(6,7,10) 100.0216 calculate D2E/DX2 analytically ! ! A33 A(6,7,22) 88.6223 calculate D2E/DX2 analytically ! ! A34 A(8,7,10) 106.9995 calculate D2E/DX2 analytically ! ! A35 A(8,7,22) 126.1551 calculate D2E/DX2 analytically ! ! A36 A(10,7,22) 120.5019 calculate D2E/DX2 analytically ! ! A37 A(3,8,7) 107.5791 calculate D2E/DX2 analytically ! ! A38 A(3,8,9) 100.0149 calculate D2E/DX2 analytically ! ! A39 A(3,8,23) 88.6236 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 106.9989 calculate D2E/DX2 analytically ! ! A41 A(7,8,23) 126.1514 calculate D2E/DX2 analytically ! ! A42 A(9,8,23) 120.5064 calculate D2E/DX2 analytically ! ! A43 A(8,9,11) 109.0165 calculate D2E/DX2 analytically ! ! A44 A(8,9,13) 134.7604 calculate D2E/DX2 analytically ! ! A45 A(11,9,13) 116.2209 calculate D2E/DX2 analytically ! ! A46 A(7,10,11) 109.016 calculate D2E/DX2 analytically ! ! A47 A(7,10,12) 134.7627 calculate D2E/DX2 analytically ! ! A48 A(11,10,12) 116.2191 calculate D2E/DX2 analytically ! ! A49 A(9,11,10) 107.9662 calculate D2E/DX2 analytically ! ! A50 A(1,15,22) 99.9365 calculate D2E/DX2 analytically ! ! A51 A(2,17,23) 99.9256 calculate D2E/DX2 analytically ! ! A52 A(7,22,15) 104.5829 calculate D2E/DX2 analytically ! ! A53 A(8,23,17) 104.5958 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0013 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) 119.8075 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -123.846 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) -119.8068 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,16) 0.002 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,17) 116.3485 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) 123.8322 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,16) -116.359 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,17) -0.0125 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -32.2148 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 68.4351 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,21) 169.8635 calculate D2E/DX2 analytically ! ! D13 D(14,1,6,5) 88.5049 calculate D2E/DX2 analytically ! ! D14 D(14,1,6,7) -170.8451 calculate D2E/DX2 analytically ! ! D15 D(14,1,6,21) -69.4168 calculate D2E/DX2 analytically ! ! D16 D(15,1,6,5) -155.9733 calculate D2E/DX2 analytically ! ! D17 D(15,1,6,7) -55.3234 calculate D2E/DX2 analytically ! ! D18 D(15,1,6,21) 46.105 calculate D2E/DX2 analytically ! ! D19 D(2,1,15,22) -92.0309 calculate D2E/DX2 analytically ! ! D20 D(6,1,15,22) 33.8035 calculate D2E/DX2 analytically ! ! D21 D(14,1,15,22) 149.9656 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 32.2177 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,8) -68.4408 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,18) -169.8725 calculate D2E/DX2 analytically ! ! D25 D(16,2,3,4) -88.5035 calculate D2E/DX2 analytically ! ! D26 D(16,2,3,8) 170.838 calculate D2E/DX2 analytically ! ! D27 D(16,2,3,18) 69.4063 calculate D2E/DX2 analytically ! ! D28 D(17,2,3,4) 155.9795 calculate D2E/DX2 analytically ! ! D29 D(17,2,3,8) 55.321 calculate D2E/DX2 analytically ! ! D30 D(17,2,3,18) -46.1107 calculate D2E/DX2 analytically ! ! D31 D(1,2,17,23) 92.0362 calculate D2E/DX2 analytically ! ! D32 D(3,2,17,23) -33.801 calculate D2E/DX2 analytically ! ! D33 D(16,2,17,23) -149.9673 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) -33.684 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,19) 156.0348 calculate D2E/DX2 analytically ! ! D36 D(8,3,4,5) 65.8796 calculate D2E/DX2 analytically ! ! D37 D(8,3,4,19) -104.4017 calculate D2E/DX2 analytically ! ! D38 D(18,3,4,5) 169.2259 calculate D2E/DX2 analytically ! ! D39 D(18,3,4,19) -1.0554 calculate D2E/DX2 analytically ! ! D40 D(2,3,8,7) 63.4201 calculate D2E/DX2 analytically ! ! D41 D(2,3,8,9) 174.9736 calculate D2E/DX2 analytically ! ! D42 D(2,3,8,23) -64.2696 calculate D2E/DX2 analytically ! ! D43 D(4,3,8,7) -57.5167 calculate D2E/DX2 analytically ! ! D44 D(4,3,8,9) 54.0367 calculate D2E/DX2 analytically ! ! D45 D(4,3,8,23) 174.7936 calculate D2E/DX2 analytically ! ! D46 D(18,3,8,7) -179.165 calculate D2E/DX2 analytically ! ! D47 D(18,3,8,9) -67.6116 calculate D2E/DX2 analytically ! ! D48 D(18,3,8,23) 53.1453 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) 0.0027 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,20) -170.3227 calculate D2E/DX2 analytically ! ! D51 D(19,4,5,6) 170.3244 calculate D2E/DX2 analytically ! ! D52 D(19,4,5,20) -0.001 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 33.6796 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,7) -65.8802 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,21) -169.2206 calculate D2E/DX2 analytically ! ! D56 D(20,5,6,1) -156.0358 calculate D2E/DX2 analytically ! ! D57 D(20,5,6,7) 104.4044 calculate D2E/DX2 analytically ! ! D58 D(20,5,6,21) 1.0641 calculate D2E/DX2 analytically ! ! D59 D(1,6,7,8) -63.4045 calculate D2E/DX2 analytically ! ! D60 D(1,6,7,10) -174.9598 calculate D2E/DX2 analytically ! ! D61 D(1,6,7,22) 64.2877 calculate D2E/DX2 analytically ! ! D62 D(5,6,7,8) 57.5328 calculate D2E/DX2 analytically ! ! D63 D(5,6,7,10) -54.0225 calculate D2E/DX2 analytically ! ! D64 D(5,6,7,22) -174.775 calculate D2E/DX2 analytically ! ! D65 D(21,6,7,8) 179.1859 calculate D2E/DX2 analytically ! ! D66 D(21,6,7,10) 67.6305 calculate D2E/DX2 analytically ! ! D67 D(21,6,7,22) -53.1219 calculate D2E/DX2 analytically ! ! D68 D(6,7,8,3) -0.0088 calculate D2E/DX2 analytically ! ! D69 D(6,7,8,9) -106.7239 calculate D2E/DX2 analytically ! ! D70 D(6,7,8,23) 101.5432 calculate D2E/DX2 analytically ! ! D71 D(10,7,8,3) 106.712 calculate D2E/DX2 analytically ! ! D72 D(10,7,8,9) -0.003 calculate D2E/DX2 analytically ! ! D73 D(10,7,8,23) -151.736 calculate D2E/DX2 analytically ! ! D74 D(22,7,8,3) -101.5569 calculate D2E/DX2 analytically ! ! D75 D(22,7,8,9) 151.728 calculate D2E/DX2 analytically ! ! D76 D(22,7,8,23) -0.0049 calculate D2E/DX2 analytically ! ! D77 D(6,7,10,11) 111.6804 calculate D2E/DX2 analytically ! ! D78 D(6,7,10,12) -68.9111 calculate D2E/DX2 analytically ! ! D79 D(8,7,10,11) -0.3225 calculate D2E/DX2 analytically ! ! D80 D(8,7,10,12) 179.086 calculate D2E/DX2 analytically ! ! D81 D(22,7,10,11) -153.9744 calculate D2E/DX2 analytically ! ! D82 D(22,7,10,12) 25.4341 calculate D2E/DX2 analytically ! ! D83 D(6,7,22,15) -38.7978 calculate D2E/DX2 analytically ! ! D84 D(8,7,22,15) 72.087 calculate D2E/DX2 analytically ! ! D85 D(10,7,22,15) -139.6258 calculate D2E/DX2 analytically ! ! D86 D(3,8,9,11) -111.6778 calculate D2E/DX2 analytically ! ! D87 D(3,8,9,13) 68.9014 calculate D2E/DX2 analytically ! ! D88 D(7,8,9,11) 0.3276 calculate D2E/DX2 analytically ! ! D89 D(7,8,9,13) -179.0932 calculate D2E/DX2 analytically ! ! D90 D(23,8,9,11) 153.9786 calculate D2E/DX2 analytically ! ! D91 D(23,8,9,13) -25.4422 calculate D2E/DX2 analytically ! ! D92 D(3,8,23,17) 38.7961 calculate D2E/DX2 analytically ! ! D93 D(7,8,23,17) -72.095 calculate D2E/DX2 analytically ! ! D94 D(9,8,23,17) 139.6174 calculate D2E/DX2 analytically ! ! D95 D(8,9,11,10) -0.5296 calculate D2E/DX2 analytically ! ! D96 D(13,9,11,10) 179.012 calculate D2E/DX2 analytically ! ! D97 D(7,10,11,9) 0.5277 calculate D2E/DX2 analytically ! ! D98 D(12,10,11,9) -179.0041 calculate D2E/DX2 analytically ! ! D99 D(1,15,22,7) 20.1397 calculate D2E/DX2 analytically ! ! D100 D(2,17,23,8) -20.1333 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 2.378927 -0.761434 -0.575028 2 6 0 2.378714 0.761520 -0.575559 3 6 0 1.303767 1.357407 0.267782 4 6 0 0.879060 0.699102 1.419655 5 6 0 0.879264 -0.698142 1.420128 6 6 0 1.304221 -1.357081 0.268711 7 6 0 -0.313604 -0.704645 -1.009313 8 6 0 -0.313630 0.703842 -1.009840 9 6 0 -1.480624 1.139509 -0.193667 10 6 0 -1.480527 -1.139757 -0.192760 11 8 0 -2.155092 0.000050 0.287878 12 8 0 -1.954334 -2.219612 0.122263 13 8 0 -1.954400 2.219599 0.120594 14 1 0 3.365306 -1.129150 -0.175026 15 1 0 2.300010 -1.144709 -1.627030 16 1 0 3.365024 1.129807 -0.175839 17 1 0 2.299914 1.143999 -1.627896 18 1 0 1.150515 2.444378 0.166584 19 1 0 0.405049 1.255090 2.242808 20 1 0 0.405429 -1.253699 2.243665 21 1 0 1.151280 -2.444126 0.168069 22 1 0 0.083657 -1.349730 -1.797054 23 1 0 0.083697 1.348300 -1.798073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522954 0.000000 3 C 2.521068 1.490576 0.000000 4 C 2.891631 2.496746 1.393038 0.000000 5 C 2.496727 2.891666 2.394449 1.397245 0.000000 6 C 1.490531 2.521070 2.714488 2.394436 1.393036 7 C 2.727921 3.096184 2.915291 3.048416 2.706503 8 C 3.096120 2.727754 2.162276 2.706470 3.048492 9 C 4.319161 3.896563 2.830768 2.892209 3.398583 10 C 3.896748 4.319159 3.768318 3.398373 2.892239 11 O 4.677798 4.677687 3.715714 3.312956 3.313123 12 O 4.624895 5.305601 4.840606 4.269689 3.468228 13 O 5.305485 4.624554 3.373528 3.468136 4.269854 14 H 1.126126 2.169890 3.260212 3.473749 2.985077 15 H 1.122423 2.178415 3.292931 3.834192 3.391623 16 H 2.169916 1.126153 2.120703 2.985151 3.473833 17 H 2.178405 1.122459 2.152080 3.391803 3.834343 18 H 3.512295 2.211620 1.102377 2.165609 3.394169 19 H 3.987827 3.475940 2.172301 1.100631 2.171819 20 H 3.475925 3.987855 3.395439 2.171809 1.100626 21 H 2.211508 3.512228 3.805897 3.394180 2.165665 22 H 2.666027 3.349136 3.616740 3.895844 3.377546 23 H 3.348865 2.665699 2.399252 3.377549 3.895853 6 7 8 9 10 6 C 0.000000 7 C 2.162493 0.000000 8 C 2.915397 1.408488 0.000000 9 C 3.768569 2.329832 1.489234 0.000000 10 C 2.831079 1.489225 2.329834 2.279266 0.000000 11 O 3.716049 2.360165 2.360165 1.408956 1.408976 12 O 3.373957 2.503514 3.538383 3.407038 1.220581 13 O 4.840784 3.538376 2.503503 1.220581 3.407055 14 H 2.120596 3.796132 4.194204 5.350719 4.845877 15 H 2.151866 2.721434 3.260242 4.643853 4.043465 16 H 3.260237 4.194305 3.795985 4.845691 5.350755 17 H 3.293012 3.260461 2.721460 4.043452 4.644017 18 H 3.805936 3.666432 2.560695 2.958945 4.460666 19 H 3.395439 3.864365 3.376402 3.083104 3.901626 20 H 2.172317 3.376439 3.864494 3.901951 3.083177 21 H 1.102356 2.560841 3.666488 4.460965 2.959389 22 H 2.399420 1.092926 2.234883 3.348751 2.250449 23 H 3.616678 2.234854 1.092934 2.250514 3.348769 11 12 13 14 15 11 O 0.000000 12 O 2.234868 0.000000 13 O 2.234873 4.439211 0.000000 14 H 5.653686 5.438388 6.292915 0.000000 15 H 4.982497 4.723863 5.698487 1.800948 0.000000 16 H 5.653589 6.293095 5.437995 2.258957 2.900626 17 H 4.982558 5.698734 4.723698 2.900534 2.288708 18 H 4.112966 5.603111 3.113381 4.218068 4.173719 19 H 3.457050 4.704992 3.316786 4.504846 4.932094 20 H 3.457349 3.316898 4.705318 3.824455 4.310870 21 H 4.113447 3.114055 5.603377 2.597844 2.496086 22 H 3.343777 2.931532 4.535544 3.667268 2.232299 23 H 3.343822 4.535555 2.931601 4.420520 3.340118 16 17 18 19 20 16 H 0.000000 17 H 1.800870 0.000000 18 H 2.597961 2.496450 0.000000 19 H 3.824527 4.311056 2.506159 0.000000 20 H 4.504921 4.932243 4.306414 2.508789 0.000000 21 H 4.218049 4.173667 4.888505 4.306460 2.506294 22 H 4.420838 3.340523 4.403330 4.817558 4.054648 23 H 3.666946 2.232110 2.489853 4.054710 4.817630 21 22 23 21 H 0.000000 22 H 2.489825 0.000000 23 H 4.403174 2.698030 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401779 0.761353 -0.515858 2 6 0 -2.401643 -0.761601 -0.515793 3 6 0 -1.303259 -1.357211 0.296990 4 6 0 -0.846060 -0.698474 1.436108 5 6 0 -0.846194 0.698770 1.436034 6 6 0 -1.303575 1.357277 0.296858 7 6 0 0.277365 0.704253 -1.026231 8 6 0 0.277319 -0.704234 -1.026201 9 6 0 1.466950 -1.139639 -0.243246 10 6 0 1.466972 1.139627 -0.243239 11 8 0 2.154837 -0.000027 0.218545 12 8 0 1.949558 2.219581 0.057807 13 8 0 1.949396 -2.219630 0.057893 14 1 0 -3.376414 1.129278 -0.088216 15 1 0 -2.352682 1.144209 -1.569825 16 1 0 -3.376247 -1.129679 -0.088143 17 1 0 -2.352705 -1.144499 -1.569788 18 1 0 -1.152979 -2.444230 0.191921 19 1 0 -0.348941 -1.254162 2.245721 20 1 0 -0.349193 1.254627 2.245596 21 1 0 -1.153502 2.444275 0.191494 22 1 0 -0.142029 1.349048 -1.802655 23 1 0 -0.142207 -1.348982 -1.802606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577728 0.8581050 0.6509573 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 468.6214697642 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\QST2\OptFreq_Endo_QST2_SemiAM1 SA4213TS.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) = -0.515047778599E-01 A.U. after 2 cycles NFock= 1 Conv=0.89D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.34D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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 -- -1.55276 -1.45885 -1.44113 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18302 -0.97000 -0.89293 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60026 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47290 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10659 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15076 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140044 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140034 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083441 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150345 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150361 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083405 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 C 4.206918 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206842 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.678887 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.678884 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.258672 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265264 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.265273 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900624 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.909893 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.900638 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909895 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861273 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.847285 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.847286 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861279 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826730 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826730 Mulliken charges: 1 1 C -0.140044 2 C -0.140034 3 C -0.083441 4 C -0.150345 5 C -0.150361 6 C -0.083405 7 C -0.206918 8 C -0.206842 9 C 0.321113 10 C 0.321116 11 O -0.258672 12 O -0.265264 13 O -0.265273 14 H 0.099376 15 H 0.090107 16 H 0.099362 17 H 0.090105 18 H 0.138727 19 H 0.152715 20 H 0.152714 21 H 0.138721 22 H 0.173270 23 H 0.173270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049440 2 C 0.049433 3 C 0.055286 4 C 0.002370 5 C 0.002353 6 C 0.055316 7 C -0.033648 8 C -0.033572 9 C 0.321113 10 C 0.321116 11 O -0.258672 12 O -0.265264 13 O -0.265273 APT charges: 1 1 C -0.041922 2 C -0.041830 3 C -0.066672 4 C -0.188907 5 C -0.189059 6 C -0.066435 7 C -0.150769 8 C -0.150588 9 C 1.114969 10 C 1.115031 11 O -0.809756 12 O -0.711036 13 O -0.711019 14 H 0.050495 15 H 0.036089 16 H 0.050475 17 H 0.036084 18 H 0.098181 19 H 0.147453 20 H 0.147454 21 H 0.098158 22 H 0.116803 23 H 0.116799 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044662 2 C 0.044729 3 C 0.031509 4 C -0.041454 5 C -0.041604 6 C 0.031723 7 C -0.033966 8 C -0.033789 9 C 1.114969 10 C 1.115031 11 O -0.809756 12 O -0.711036 13 O -0.711019 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8570 Y= 0.0002 Z= -1.9278 Tot= 6.1661 N-N= 4.686214697642D+02 E-N=-8.394465341228D+02 KE=-4.711698360036D+01 Exact polarizability: 98.589 0.000 121.595 -0.850 -0.002 82.630 Approx polarizability: 66.325 0.000 116.030 -0.816 -0.003 72.228 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 --- -806.3730 -0.9962 -0.3090 -0.0104 0.7378 1.2807 Low frequencies --- 2.4079 62.4814 111.7516 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5118968 23.5583166 8.9814020 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 -- -806.3730 62.4813 111.7516 Red. masses -- 6.7024 4.3338 6.8010 Frc consts -- 2.5678 0.0100 0.0500 IR Inten -- 71.5847 1.5334 3.4348 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 2 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 3 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 4 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 5 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 6 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 7 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 8 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 9 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 10 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 11 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 12 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.21 0.01 0.15 13 8 -0.01 0.00 0.00 -0.03 -0.06 -0.19 -0.20 -0.01 0.15 14 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 15 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.07 0.00 0.06 16 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 17 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 18 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 19 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.37 0.00 -0.17 20 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 21 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 22 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.18 23 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 4 5 6 A A A Frequencies -- 113.6502 166.4310 188.0595 Red. masses -- 7.1838 15.5237 2.2260 Frc consts -- 0.0547 0.2533 0.0464 IR Inten -- 0.2334 0.9945 0.4163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.14 -0.02 0.01 0.00 0.02 -0.13 -0.01 0.12 2 6 0.02 -0.14 0.02 0.01 0.00 0.02 0.13 -0.01 -0.12 3 6 0.12 -0.07 -0.06 0.02 0.00 0.00 0.09 0.05 -0.03 4 6 0.08 -0.08 -0.04 0.05 0.00 -0.01 0.02 0.08 0.00 5 6 -0.07 -0.08 0.04 0.05 0.00 -0.01 -0.02 0.08 0.00 6 6 -0.11 -0.07 0.06 0.02 0.00 0.00 -0.09 0.05 0.02 7 6 0.02 0.18 0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 8 6 -0.02 0.18 -0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 9 6 -0.11 0.08 0.02 -0.07 0.00 0.08 0.01 -0.03 0.00 10 6 0.11 0.08 -0.02 -0.07 0.00 0.08 -0.01 -0.03 0.00 11 8 0.00 0.01 0.00 -0.44 0.00 0.64 0.00 -0.03 0.00 12 8 0.32 0.02 -0.15 0.21 -0.01 -0.36 0.01 -0.04 -0.01 13 8 -0.32 0.02 0.15 0.21 0.01 -0.36 -0.01 -0.04 0.01 14 1 -0.07 -0.16 -0.11 0.01 0.00 0.04 -0.11 -0.24 0.37 15 1 0.06 -0.16 -0.02 -0.01 0.00 0.02 -0.38 0.17 0.18 16 1 0.07 -0.16 0.12 0.01 0.00 0.04 0.11 -0.24 -0.37 17 1 -0.06 -0.16 0.02 -0.01 0.00 0.02 0.38 0.17 -0.18 18 1 0.24 -0.05 -0.13 0.01 0.00 -0.01 0.11 0.05 0.03 19 1 0.15 -0.07 -0.08 0.07 0.00 -0.03 0.00 0.09 0.02 20 1 -0.14 -0.07 0.08 0.07 0.00 -0.03 0.00 0.09 -0.02 21 1 -0.23 -0.05 0.13 0.01 0.00 -0.01 -0.11 0.05 -0.03 22 1 0.02 0.26 0.12 0.04 0.00 -0.04 -0.06 -0.02 0.04 23 1 -0.02 0.26 -0.12 0.04 0.00 -0.04 0.06 -0.02 -0.04 7 8 9 A A A Frequencies -- 221.7596 241.4857 340.3432 Red. masses -- 4.0735 3.2198 3.0427 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6943 0.6166 0.4187 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 -0.07 0.00 0.11 2 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 3 6 0.10 0.00 0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 4 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 5 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 6 6 0.10 0.00 0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 7 6 -0.02 0.00 -0.07 0.00 0.07 0.01 0.09 0.00 -0.14 8 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 9 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 10 6 -0.05 0.00 -0.05 0.03 0.05 0.02 0.04 0.00 -0.06 11 8 -0.07 0.00 -0.02 0.00 0.03 0.00 -0.03 0.00 0.03 12 8 -0.10 0.02 -0.05 0.05 0.03 0.04 0.03 -0.02 0.04 13 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 0.03 0.02 0.04 14 1 0.15 -0.01 -0.22 0.09 -0.13 0.35 0.03 0.00 0.33 15 1 0.36 0.00 -0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 16 1 0.15 0.01 -0.22 -0.09 -0.13 -0.35 0.03 0.00 0.34 17 1 0.36 0.00 -0.06 0.28 0.01 -0.08 -0.28 -0.01 0.11 18 1 0.14 0.00 0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 19 1 -0.24 0.00 0.26 -0.24 0.00 0.17 -0.31 0.00 0.14 20 1 -0.24 0.00 0.26 0.23 0.00 -0.17 -0.31 0.00 0.14 21 1 0.14 0.00 0.11 0.16 -0.08 -0.20 0.21 -0.06 -0.15 22 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 23 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 10 11 12 A A A Frequencies -- 392.3048 447.5430 492.3737 Red. masses -- 10.8467 7.7050 2.1132 Frc consts -- 0.9836 0.9093 0.3018 IR Inten -- 18.4966 0.2211 0.3114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.05 0.00 0.04 -0.03 0.01 0.01 0.01 2 6 -0.05 0.00 0.05 0.00 0.04 0.03 -0.01 0.01 -0.01 3 6 0.03 0.01 -0.06 -0.06 0.00 0.07 -0.09 -0.03 0.06 4 6 -0.04 0.00 -0.03 0.03 0.02 0.00 0.17 0.01 -0.08 5 6 -0.04 0.00 -0.03 -0.03 0.02 0.00 -0.17 0.01 0.08 6 6 0.03 -0.01 -0.06 0.06 0.00 -0.07 0.09 -0.03 -0.06 7 6 0.17 -0.02 0.10 -0.20 0.02 0.32 0.00 -0.01 -0.02 8 6 0.17 0.02 0.10 0.20 0.02 -0.32 0.00 -0.01 0.02 9 6 0.14 0.01 0.11 0.13 -0.08 -0.29 0.00 0.01 0.02 10 6 0.14 -0.01 0.11 -0.13 -0.08 0.29 0.00 0.01 -0.02 11 8 0.25 0.00 0.15 0.00 -0.07 0.00 0.00 0.01 0.00 12 8 -0.32 0.28 -0.22 -0.03 0.01 -0.16 0.01 0.00 0.02 13 8 -0.32 -0.28 -0.22 0.03 0.01 0.16 -0.01 0.00 -0.02 14 1 0.01 0.00 0.18 0.02 0.08 -0.01 0.09 0.01 0.19 15 1 -0.17 0.01 0.05 -0.03 0.01 -0.04 -0.14 0.04 0.02 16 1 0.01 0.00 0.18 -0.02 0.08 0.01 -0.09 0.01 -0.19 17 1 -0.17 -0.01 0.05 0.03 0.01 0.04 0.14 0.04 -0.02 18 1 0.10 0.02 -0.12 -0.02 0.02 0.02 -0.13 -0.03 0.06 19 1 -0.07 0.00 -0.01 0.10 0.06 -0.02 0.53 0.06 -0.26 20 1 -0.07 0.00 -0.01 -0.10 0.06 0.02 -0.53 0.06 0.26 21 1 0.10 -0.02 -0.12 0.02 0.02 -0.02 0.13 -0.03 -0.06 22 1 0.20 0.01 0.11 -0.09 0.18 0.37 0.03 -0.05 -0.07 23 1 0.20 -0.01 0.11 0.09 0.18 -0.37 -0.03 -0.05 0.07 13 14 15 A A A Frequencies -- 549.6616 583.1994 600.5905 Red. masses -- 6.4144 5.5389 5.4333 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8621 0.8280 0.7986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 -0.06 -0.18 0.20 -0.12 -0.15 -0.03 -0.11 2 6 0.06 0.09 0.06 0.18 0.20 0.12 -0.15 0.03 -0.11 3 6 0.04 -0.02 0.04 0.09 -0.06 0.12 -0.05 0.31 0.02 4 6 0.01 -0.06 0.06 0.10 -0.18 0.17 0.11 0.02 0.19 5 6 -0.01 -0.06 -0.06 -0.10 -0.18 -0.17 0.11 -0.02 0.19 6 6 -0.04 -0.02 -0.04 -0.09 -0.06 -0.12 -0.05 -0.31 0.02 7 6 -0.19 -0.13 -0.01 0.06 0.05 -0.02 0.04 0.01 -0.05 8 6 0.19 -0.13 0.01 -0.06 0.05 0.02 0.04 -0.01 -0.05 9 6 0.23 0.13 0.04 -0.09 -0.04 0.00 0.07 0.00 -0.08 10 6 -0.23 0.13 -0.04 0.09 -0.04 0.00 0.07 0.00 -0.08 11 8 0.00 0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 0.06 12 8 0.19 -0.09 0.09 -0.05 0.03 -0.02 -0.02 0.01 0.02 13 8 -0.19 -0.09 -0.09 0.05 0.03 0.02 -0.02 -0.01 0.02 14 1 -0.08 0.10 -0.12 -0.19 0.14 -0.08 -0.16 0.13 -0.28 15 1 -0.05 0.05 -0.07 -0.28 0.17 -0.12 0.11 0.03 -0.08 16 1 0.08 0.10 0.12 0.19 0.14 0.08 -0.16 -0.13 -0.28 17 1 0.05 0.05 0.07 0.28 0.17 0.12 0.11 -0.03 -0.08 18 1 -0.03 -0.02 -0.02 -0.06 -0.06 -0.06 -0.07 0.30 0.00 19 1 -0.05 -0.02 0.12 0.09 -0.04 0.26 0.15 -0.19 0.01 20 1 0.05 -0.02 -0.12 -0.09 -0.04 -0.26 0.15 0.19 0.01 21 1 0.03 -0.02 0.02 0.06 -0.06 0.06 -0.07 -0.30 0.00 22 1 -0.32 -0.33 -0.11 0.12 0.09 -0.01 0.06 0.00 -0.06 23 1 0.32 -0.33 0.11 -0.12 0.09 0.01 0.06 0.00 -0.06 16 17 18 A A A Frequencies -- 677.8561 698.3358 732.3228 Red. masses -- 7.2706 12.1314 5.8996 Frc consts -- 1.9683 3.4857 1.8641 IR Inten -- 6.6254 1.4009 5.9341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 2 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 3 6 0.03 0.11 -0.02 0.00 0.02 0.00 -0.03 0.01 0.02 4 6 0.01 -0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 5 6 0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 6 6 0.03 -0.11 -0.02 0.00 -0.02 0.00 0.03 0.01 -0.02 7 6 0.05 -0.03 -0.11 0.11 0.03 0.04 -0.22 0.17 0.11 8 6 0.05 0.03 -0.11 0.11 -0.03 0.04 0.22 0.17 -0.11 9 6 -0.26 0.04 0.36 -0.06 -0.39 0.06 -0.09 -0.05 0.31 10 6 -0.26 -0.04 0.36 -0.06 0.39 0.06 0.09 -0.05 -0.31 11 8 0.13 0.00 -0.18 -0.33 0.00 -0.26 0.00 -0.02 0.00 12 8 0.05 -0.06 -0.09 0.13 0.37 0.06 -0.09 -0.10 0.03 13 8 0.05 0.06 -0.09 0.13 -0.37 0.06 0.09 -0.10 -0.03 14 1 0.02 0.01 0.04 0.00 0.00 0.00 0.02 0.02 -0.01 15 1 -0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 -0.03 16 1 0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 0.02 0.01 17 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 0.03 18 1 0.21 0.15 -0.18 0.00 0.02 -0.02 0.15 0.05 -0.12 19 1 0.02 -0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 0.01 20 1 0.02 0.06 0.00 0.01 0.01 0.00 0.02 0.01 -0.01 21 1 0.21 -0.15 -0.18 0.00 -0.02 -0.02 -0.15 0.05 0.12 22 1 0.31 0.09 -0.15 -0.01 -0.25 -0.13 -0.41 0.19 0.20 23 1 0.31 -0.09 -0.15 -0.01 0.25 -0.13 0.41 0.19 -0.20 19 20 21 A A A Frequencies -- 773.3436 800.3738 801.8249 Red. masses -- 6.3595 1.2576 1.1395 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2981 1.1929 62.2985 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 2 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 3 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 4 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 5 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 6 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 7 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 8 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 9 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 11 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 12 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.08 -0.12 15 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.13 -0.08 -0.01 16 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.08 -0.12 17 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.13 0.08 -0.01 18 1 0.13 0.05 -0.12 -0.07 -0.05 0.04 0.39 0.08 -0.27 19 1 0.04 -0.03 -0.01 -0.13 0.02 0.07 0.40 0.06 -0.22 20 1 -0.04 -0.03 0.01 -0.13 -0.02 0.07 0.40 -0.06 -0.22 21 1 -0.13 0.05 0.12 -0.07 0.05 0.04 0.39 -0.08 -0.27 22 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.05 23 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.07 0.01 0.05 22 23 24 A A A Frequencies -- 879.6801 895.8222 973.9971 Red. masses -- 1.5252 1.1396 1.5953 Frc consts -- 0.6954 0.5388 0.8917 IR Inten -- 1.6600 15.7506 0.1918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.01 -0.02 0.00 0.01 0.07 -0.03 -0.01 2 6 0.07 0.02 -0.01 -0.02 0.00 0.01 -0.07 -0.03 0.01 3 6 0.02 -0.08 -0.02 0.02 0.02 -0.01 0.01 0.08 -0.01 4 6 0.01 0.04 -0.08 0.05 -0.01 -0.04 0.10 -0.04 0.03 5 6 -0.01 0.04 0.08 0.05 0.01 -0.04 -0.10 -0.04 -0.03 6 6 -0.02 -0.08 0.02 0.02 -0.02 -0.01 -0.01 0.08 0.01 7 6 -0.01 0.04 0.00 0.00 -0.02 0.02 0.05 0.00 -0.01 8 6 0.01 0.04 0.00 0.00 0.02 0.02 -0.05 0.00 0.01 9 6 0.01 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 0.00 10 6 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 12 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 -0.15 0.02 -0.19 -0.01 0.11 -0.09 0.12 -0.03 0.14 15 1 0.12 0.02 0.01 0.06 -0.09 -0.03 -0.09 -0.07 -0.02 16 1 0.15 0.02 0.20 -0.01 -0.11 -0.09 -0.12 -0.03 -0.14 17 1 -0.12 0.02 -0.01 0.06 0.09 -0.03 0.09 -0.07 0.02 18 1 -0.45 -0.18 0.37 0.21 0.06 -0.19 -0.32 0.01 0.14 19 1 -0.17 0.01 0.01 -0.35 -0.05 0.18 -0.22 -0.05 0.21 20 1 0.17 0.01 -0.01 -0.35 0.05 0.18 0.22 -0.05 -0.21 21 1 0.45 -0.18 -0.37 0.21 -0.06 -0.19 0.32 0.01 -0.14 22 1 0.01 0.06 0.00 -0.35 0.09 0.31 -0.30 0.15 0.31 23 1 -0.02 0.06 0.01 -0.35 -0.09 0.31 0.30 0.15 -0.31 25 26 27 A A A Frequencies -- 980.7542 982.8961 995.1585 Red. masses -- 1.3122 1.4262 1.9001 Frc consts -- 0.7436 0.8118 1.1087 IR Inten -- 1.7850 6.1671 0.0638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.03 -0.02 0.00 0.01 0.00 -0.04 0.08 2 6 -0.01 -0.03 -0.03 0.02 -0.01 -0.01 0.00 -0.04 -0.08 3 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 0.12 0.00 4 6 0.05 0.00 0.00 -0.11 -0.02 0.07 0.04 -0.06 0.08 5 6 0.05 0.00 0.00 0.11 -0.02 -0.06 -0.04 -0.06 -0.08 6 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 0.12 0.00 7 6 -0.01 0.00 0.03 0.03 0.00 -0.02 -0.06 0.01 0.04 8 6 -0.01 0.00 0.03 -0.03 0.00 0.02 0.06 0.01 -0.04 9 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 10 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 -0.11 -0.13 -0.14 15 1 -0.05 0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 0.08 16 1 -0.07 0.16 0.01 0.04 -0.01 0.06 0.11 -0.13 0.14 17 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 -0.08 18 1 0.38 0.05 -0.23 -0.19 -0.03 0.14 -0.26 0.06 0.14 19 1 -0.19 -0.01 0.15 0.49 0.03 -0.26 0.10 -0.08 0.02 20 1 -0.19 0.01 0.14 -0.49 0.03 0.26 -0.10 -0.08 -0.02 21 1 0.38 -0.05 -0.23 0.20 -0.03 -0.14 0.26 0.06 -0.14 22 1 0.24 -0.18 -0.27 -0.22 0.11 0.22 0.33 -0.15 -0.31 23 1 0.24 0.18 -0.27 0.22 0.11 -0.22 -0.34 -0.15 0.31 28 29 30 A A A Frequencies -- 1058.7403 1060.3903 1071.3631 Red. masses -- 2.1777 1.6517 1.9850 Frc consts -- 1.4382 1.0942 1.3424 IR Inten -- 1.7687 2.3167 7.1636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 0.03 0.00 -0.04 2 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 -0.03 0.00 0.04 3 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 0.04 -0.01 -0.02 4 6 0.01 0.02 0.02 0.05 0.00 0.04 -0.02 0.00 0.00 5 6 0.01 -0.02 0.02 -0.05 0.01 -0.04 0.02 0.00 0.00 6 6 0.07 0.07 0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 7 6 -0.03 0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 0.09 8 6 -0.03 -0.01 -0.05 -0.04 -0.02 0.01 -0.06 -0.03 -0.09 9 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 10 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 11 8 0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.17 0.00 12 8 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 13 8 0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 14 1 -0.08 0.17 -0.08 -0.11 0.07 -0.20 0.09 0.00 0.15 15 1 -0.08 0.18 -0.04 0.40 0.13 0.16 -0.11 0.04 -0.02 16 1 -0.07 -0.17 -0.08 0.11 0.08 0.20 -0.09 0.00 -0.15 17 1 -0.08 -0.18 -0.04 -0.40 0.13 -0.16 0.11 0.04 0.02 18 1 0.25 -0.09 0.45 0.21 0.01 -0.08 -0.04 -0.03 0.04 19 1 0.09 0.16 0.08 0.03 0.20 0.17 0.03 0.02 -0.02 20 1 0.08 -0.16 0.08 -0.03 0.20 -0.18 -0.03 0.02 0.02 21 1 0.25 0.09 0.45 -0.22 0.01 0.08 0.04 -0.03 -0.04 22 1 -0.05 0.20 0.11 -0.06 0.19 0.22 0.56 0.30 0.08 23 1 -0.05 -0.19 0.11 0.06 0.19 -0.22 -0.56 0.30 -0.08 31 32 33 A A A Frequencies -- 1094.0665 1099.5449 1099.6831 Red. masses -- 1.5991 2.3320 1.7803 Frc consts -- 1.1278 1.6612 1.2685 IR Inten -- 5.1878 7.7869 13.9731 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.02 -0.01 0.02 -0.01 -0.10 -0.01 -0.02 2 6 0.03 0.03 0.02 -0.01 -0.02 0.00 0.10 -0.01 0.02 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 6 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 7 6 -0.11 0.03 -0.06 0.12 0.01 0.10 0.04 -0.02 -0.01 8 6 -0.11 -0.03 -0.06 0.12 -0.01 0.10 -0.04 -0.02 0.01 9 6 0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 10 6 0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 11 8 0.03 0.00 0.02 -0.16 0.00 -0.10 0.00 0.06 0.00 12 8 0.02 0.05 0.02 -0.04 -0.06 -0.02 0.00 -0.02 0.00 13 8 0.02 -0.05 0.02 -0.04 0.06 -0.02 0.00 -0.02 0.00 14 1 -0.05 -0.19 -0.01 0.01 0.03 0.03 -0.23 -0.18 -0.23 15 1 0.06 0.05 0.05 0.01 0.03 0.00 -0.08 -0.25 -0.10 16 1 -0.05 0.19 -0.01 0.01 -0.03 0.04 0.23 -0.18 0.22 17 1 0.06 -0.05 0.05 0.01 -0.04 0.01 0.08 -0.25 0.10 18 1 0.03 0.03 -0.16 0.03 0.00 0.05 0.05 0.11 -0.16 19 1 -0.02 -0.03 -0.01 -0.01 0.01 0.00 -0.14 -0.34 -0.19 20 1 -0.02 0.03 -0.01 0.00 -0.02 0.01 0.14 -0.34 0.19 21 1 0.03 -0.03 -0.16 0.03 0.00 0.06 -0.05 0.11 0.16 22 1 0.27 0.55 0.16 0.43 0.43 0.29 -0.02 0.12 0.14 23 1 0.27 -0.55 0.16 0.43 -0.42 0.28 0.01 0.13 -0.14 34 35 36 A A A Frequencies -- 1165.4804 1170.7551 1182.0101 Red. masses -- 1.2129 1.1503 1.2220 Frc consts -- 0.9707 0.9290 1.0059 IR Inten -- 1.6756 1.5641 0.7481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 2 6 0.00 0.00 -0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 3 6 -0.01 -0.04 0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 4 6 0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 5 6 0.02 0.03 0.04 0.00 -0.01 0.00 0.01 0.02 0.04 6 6 -0.01 0.04 0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 7 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 8 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.22 0.36 0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 15 1 -0.26 -0.35 -0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 16 1 0.22 -0.36 0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 17 1 -0.26 0.35 -0.18 0.05 -0.41 0.09 0.00 -0.11 0.03 18 1 -0.05 -0.03 -0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 19 1 0.03 -0.01 0.05 -0.01 -0.05 -0.02 0.13 0.38 0.25 20 1 0.03 0.01 0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 21 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 22 1 0.12 0.06 -0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 23 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 37 38 39 A A A Frequencies -- 1201.5449 1204.0919 1208.9003 Red. masses -- 1.4138 1.1500 3.0628 Frc consts -- 1.2026 0.9824 2.6373 IR Inten -- 1.1194 33.2615 233.8345 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 2 6 0.02 0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 3 6 -0.03 0.08 0.02 0.01 0.01 0.02 0.02 0.00 0.00 4 6 -0.02 0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 5 6 -0.02 -0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 -0.03 -0.08 0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 7 6 -0.02 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.05 -0.02 8 6 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.05 0.02 9 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 10 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 11 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 12 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 13 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 14 1 0.13 0.11 0.13 0.01 -0.01 0.00 0.03 0.04 0.01 15 1 0.02 -0.08 -0.01 0.06 0.21 0.06 0.02 0.13 0.04 16 1 0.13 -0.11 0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 17 1 0.02 0.08 -0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 18 1 0.14 0.09 0.15 0.33 0.01 0.46 0.19 0.00 0.31 19 1 0.04 0.56 0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.08 20 1 0.04 -0.56 0.24 0.06 -0.30 0.15 0.02 -0.14 0.08 21 1 0.14 -0.09 0.15 -0.33 0.01 -0.46 -0.19 0.00 -0.31 22 1 0.07 -0.01 -0.04 0.04 0.08 0.06 -0.33 -0.33 -0.16 23 1 0.07 0.01 -0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 40 41 42 A A A Frequencies -- 1240.4463 1306.5405 1335.6758 Red. masses -- 1.1165 2.8469 1.3216 Frc consts -- 1.0122 2.8633 1.3891 IR Inten -- 2.6953 10.9604 0.0579 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 2 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 3 6 0.00 0.02 0.01 -0.02 0.00 0.00 -0.05 0.02 -0.06 4 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 5 6 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.01 -0.06 0.04 6 6 0.00 -0.02 0.01 0.02 0.00 0.00 0.05 0.02 0.06 7 6 -0.02 -0.01 0.00 0.19 0.08 0.16 -0.01 -0.01 -0.01 8 6 -0.02 0.01 0.00 -0.19 0.08 -0.16 0.01 -0.01 0.01 9 6 0.00 0.00 0.00 0.08 0.04 0.05 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 -0.08 0.04 -0.05 0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 14 1 0.19 0.35 0.16 -0.04 -0.03 -0.05 -0.11 -0.21 -0.07 15 1 0.25 0.39 0.14 -0.02 -0.01 -0.01 -0.15 -0.22 -0.10 16 1 0.19 -0.35 0.16 0.04 -0.03 0.05 0.11 -0.21 0.07 17 1 0.25 -0.39 0.14 0.02 -0.01 0.01 0.15 -0.22 0.10 18 1 -0.17 0.01 -0.20 0.05 0.01 0.02 0.21 0.02 0.30 19 1 -0.02 -0.04 -0.03 0.01 0.08 0.05 0.07 0.39 0.22 20 1 -0.02 0.04 -0.03 -0.01 0.08 -0.05 -0.07 0.39 -0.22 21 1 -0.17 -0.01 -0.20 -0.05 0.01 -0.02 -0.21 0.02 -0.30 22 1 0.03 0.00 -0.02 -0.23 -0.56 -0.17 0.03 0.04 0.01 23 1 0.03 0.00 -0.02 0.23 -0.56 0.17 -0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1391.4600 1391.4832 1403.8756 Red. masses -- 1.1755 5.8180 1.4366 Frc consts -- 1.3410 6.6372 1.6682 IR Inten -- 15.2336 195.0482 10.4987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.02 0.00 0.03 0.00 -0.08 -0.08 -0.05 2 6 0.03 0.05 0.02 0.03 0.03 0.02 -0.08 0.08 -0.06 3 6 0.01 -0.02 0.00 0.01 0.00 0.01 0.02 -0.04 0.00 4 6 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.02 5 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.02 6 6 -0.01 -0.01 -0.01 0.00 -0.02 0.01 0.02 0.04 0.00 7 6 0.01 0.00 0.01 -0.10 -0.02 -0.07 0.00 0.00 -0.01 8 6 0.01 0.00 0.01 -0.10 0.02 -0.07 0.00 0.00 -0.01 9 6 -0.03 -0.02 -0.02 0.28 0.18 0.19 0.02 0.01 0.01 10 6 -0.03 0.02 -0.02 0.28 -0.18 0.20 0.02 -0.01 0.01 11 8 0.03 0.00 0.02 -0.23 0.00 -0.15 -0.01 0.00 -0.01 12 8 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 14 1 0.07 -0.26 0.42 0.02 -0.08 0.12 0.11 -0.17 0.41 15 1 0.45 -0.24 -0.09 0.12 -0.09 -0.04 0.48 -0.11 -0.03 16 1 -0.06 -0.24 -0.39 -0.06 -0.21 -0.35 0.11 0.17 0.42 17 1 -0.42 -0.23 0.08 -0.37 -0.18 0.06 0.48 0.12 -0.03 18 1 0.02 -0.01 0.01 -0.01 0.00 -0.01 0.10 -0.04 0.10 19 1 -0.01 -0.04 -0.02 0.00 -0.01 -0.02 0.01 -0.04 0.00 20 1 0.01 -0.04 0.03 0.01 -0.03 0.01 0.01 0.04 0.00 21 1 -0.02 -0.01 -0.01 -0.03 -0.02 -0.02 0.10 0.04 0.10 22 1 -0.01 0.01 0.02 -0.21 -0.21 -0.15 -0.04 -0.02 0.00 23 1 0.05 -0.04 0.01 -0.17 0.19 -0.15 -0.04 0.02 0.00 46 47 48 A A A Frequencies -- 1408.2608 1441.3880 1480.0401 Red. masses -- 2.0945 2.3161 5.6583 Frc consts -- 2.4473 2.8351 7.3027 IR Inten -- 1.5382 3.1169 98.2096 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.21 0.02 0.14 0.11 0.11 0.05 0.00 0.02 2 6 0.03 -0.21 0.02 -0.14 0.11 -0.11 0.05 0.00 0.02 3 6 -0.02 0.05 -0.01 0.07 -0.08 0.04 -0.15 -0.06 -0.07 4 6 0.00 0.01 0.00 0.01 0.05 0.04 0.04 0.14 0.08 5 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 0.04 -0.14 0.08 6 6 -0.02 -0.05 -0.01 -0.07 -0.08 -0.04 -0.15 0.06 -0.07 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 -0.04 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 -0.04 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 14 1 -0.05 -0.34 0.25 -0.17 -0.30 -0.19 0.13 0.16 0.09 15 1 0.21 -0.37 -0.16 -0.26 -0.35 -0.10 0.08 0.10 0.05 16 1 -0.05 0.34 0.25 0.17 -0.30 0.19 0.13 -0.16 0.09 17 1 0.21 0.38 -0.16 0.26 -0.35 0.10 0.08 -0.10 0.05 18 1 -0.18 0.04 -0.16 -0.01 -0.07 -0.06 0.12 -0.01 -0.11 19 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 0.05 0.06 0.01 20 1 0.00 -0.07 0.03 0.03 -0.24 0.13 0.05 -0.06 0.01 21 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 0.12 0.01 -0.11 22 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.43 0.07 -0.01 23 1 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.43 -0.07 -0.01 49 50 51 A A A Frequencies -- 1544.9399 1672.5137 1695.4124 Red. masses -- 4.5385 9.5410 8.4343 Frc consts -- 6.3824 15.7248 14.2840 IR Inten -- 2.8002 13.5577 18.2360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 0.07 0.01 0.06 2 6 -0.06 0.03 -0.06 0.03 0.01 0.01 -0.07 0.01 -0.06 3 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 0.21 0.14 0.34 4 6 -0.05 0.24 -0.11 0.07 0.43 0.17 -0.14 -0.19 -0.31 5 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 0.14 -0.19 0.31 6 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 -0.21 0.13 -0.34 7 6 0.01 0.06 0.00 0.01 -0.33 -0.03 0.02 0.00 0.00 8 6 0.01 -0.06 0.00 0.01 0.33 -0.03 -0.02 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 14 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 0.03 0.01 0.04 15 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 0.14 0.05 0.04 16 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 -0.03 0.01 -0.04 17 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 -0.14 0.05 -0.04 18 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 -0.11 0.15 -0.08 19 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 -0.04 0.30 0.00 20 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 0.04 0.30 0.00 21 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 0.11 0.15 0.08 22 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 -0.05 0.01 0.04 23 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 0.05 0.01 -0.04 52 53 54 A A A Frequencies -- 2099.2828 2175.7144 2985.4120 Red. masses -- 13.1577 12.8775 1.0862 Frc consts -- 34.1644 35.9159 5.7037 IR Inten -- 616.8102 199.8063 0.5081 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 -0.04 0.00 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.04 -0.03 0.06 -0.01 0.04 0.00 0.00 0.00 8 6 0.03 -0.04 0.03 0.06 0.01 0.04 0.00 0.00 0.00 9 6 -0.27 0.49 -0.17 -0.24 0.53 -0.15 0.00 0.00 0.00 10 6 0.27 0.49 0.17 -0.24 -0.53 -0.15 0.00 0.00 0.00 11 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 12 8 -0.15 -0.34 -0.10 0.14 0.31 0.09 0.00 0.00 0.00 13 8 0.15 -0.34 0.10 0.14 -0.31 0.09 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.49 -0.19 -0.20 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 16 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 -0.19 0.20 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 18 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 19 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 22 1 0.00 0.02 0.03 0.02 -0.07 0.03 0.00 0.00 0.00 23 1 0.00 0.02 -0.03 0.02 0.07 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3007.9331 3078.2939 3079.1962 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8242 5.8567 5.8766 IR Inten -- 11.2865 6.2876 2.0744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 -0.03 0.03 -0.03 2 6 -0.04 0.00 0.05 -0.03 -0.02 -0.03 0.02 0.02 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.51 -0.20 -0.21 0.30 -0.10 -0.15 0.39 -0.14 -0.19 15 1 0.00 0.14 -0.36 -0.03 -0.17 0.49 -0.04 -0.20 0.59 16 1 0.51 0.20 -0.21 0.37 0.13 -0.19 -0.32 -0.11 0.16 17 1 0.00 -0.14 -0.36 -0.04 0.21 0.60 0.03 -0.16 -0.47 18 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3164.4553 3165.4332 3179.5349 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4202 IR Inten -- 49.5093 10.6865 45.9970 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 0.01 -0.06 -0.01 0.01 -0.05 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.03 -0.04 5 6 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.03 0.04 6 6 -0.01 -0.05 0.01 0.01 0.06 -0.01 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.10 0.72 0.07 -0.09 0.62 0.06 0.02 -0.16 -0.02 19 1 0.08 -0.09 0.13 0.08 -0.09 0.13 0.31 -0.35 0.51 20 1 -0.06 -0.07 -0.11 0.09 0.10 0.15 -0.31 -0.34 -0.51 21 1 0.09 0.63 -0.06 -0.10 -0.72 0.07 -0.02 -0.16 0.02 22 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 23 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.9043 3220.1739 3226.9834 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5157 6.6018 6.6719 IR Inten -- 73.8911 52.8245 86.2488 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.02 -0.04 0.04 8 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.04 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.18 0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 19 1 -0.30 0.34 -0.50 0.00 0.00 0.00 0.01 -0.01 0.02 20 1 -0.30 -0.34 -0.50 0.00 0.00 0.00 0.01 0.01 0.02 21 1 -0.03 -0.18 0.02 0.00 -0.02 0.00 0.00 0.02 0.00 22 1 -0.01 0.02 -0.02 0.27 -0.41 0.50 -0.27 0.42 -0.50 23 1 -0.01 -0.02 -0.02 -0.28 -0.42 -0.50 -0.27 -0.41 -0.50 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.870562103.170632772.44163 X 0.99984 0.00000 0.01763 Y 0.00000 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25777 0.85810 0.65096 1 imaginary frequencies ignored. Zero-point vibrational energy 485713.3 (Joules/Mol) 116.08827 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.90 160.79 163.52 239.46 270.58 (Kelvin) 319.06 347.44 489.68 564.44 643.91 708.42 790.84 839.09 864.11 975.28 1004.75 1053.65 1112.67 1151.56 1153.65 1265.66 1288.89 1401.36 1411.08 1414.17 1431.81 1523.29 1525.66 1541.45 1574.12 1582.00 1582.20 1676.86 1684.45 1700.65 1728.75 1732.42 1739.34 1784.72 1879.82 1921.74 2002.00 2002.03 2019.86 2026.17 2073.83 2129.44 2222.82 2406.37 2439.32 3020.40 3130.36 4295.34 4327.74 4428.97 4430.27 4552.94 4554.35 4574.64 4589.56 4633.11 4642.90 Zero-point correction= 0.184998 (Hartree/Particle) Thermal correction to Energy= 0.195187 Thermal correction to Enthalpy= 0.196131 Thermal correction to Gibbs Free Energy= 0.148856 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143682 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.500 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.704 33.483 27.558 Vibration 1 0.597 1.972 4.377 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.475 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339779D-68 -68.468803 -157.655245 Total V=0 0.421101D+17 16.624387 38.279065 Vib (Bot) 0.351366D-82 -82.454240 -189.857903 Vib (Bot) 1 0.330406D+01 0.519048 1.195152 Vib (Bot) 2 0.183205D+01 0.262938 0.605438 Vib (Bot) 3 0.180070D+01 0.255442 0.588177 Vib (Bot) 4 0.121226D+01 0.083597 0.192490 Vib (Bot) 5 0.106499D+01 0.027344 0.062963 Vib (Bot) 6 0.891314D+00 -0.049969 -0.115059 Vib (Bot) 7 0.811426D+00 -0.090751 -0.208962 Vib (Bot) 8 0.545463D+00 -0.263234 -0.606120 Vib (Bot) 9 0.456876D+00 -0.340202 -0.783344 Vib (Bot) 10 0.383938D+00 -0.415739 -0.957274 Vib (Bot) 11 0.336050D+00 -0.473596 -1.090495 Vib (Bot) 12 0.285600D+00 -0.544241 -1.253162 Vib (Bot) 13 0.260449D+00 -0.584278 -1.345349 Vib (Bot) 14 0.248471D+00 -0.604725 -1.392431 Vib (V=0) 0.435461D+03 2.638950 6.076406 Vib (V=0) 1 0.384168D+01 0.584521 1.345909 Vib (V=0) 2 0.239906D+01 0.380041 0.875076 Vib (V=0) 3 0.236883D+01 0.374534 0.862397 Vib (V=0) 4 0.181133D+01 0.257998 0.594061 Vib (V=0) 5 0.167652D+01 0.224409 0.516720 Vib (V=0) 6 0.152198D+01 0.182409 0.420011 Vib (V=0) 7 0.145311D+01 0.162298 0.373704 Vib (V=0) 8 0.123995D+01 0.093405 0.215073 Vib (V=0) 9 0.117730D+01 0.070887 0.163224 Vib (V=0) 10 0.113040D+01 0.053233 0.122575 Vib (V=0) 11 0.110244D+01 0.042354 0.097523 Vib (V=0) 12 0.107582D+01 0.031739 0.073082 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105833D+01 0.024623 0.056697 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103543D+07 6.015121 13.850328 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001343 -0.000006674 0.000004787 2 6 0.000010951 0.000027425 0.000004057 3 6 0.000041880 0.000013719 -0.000042611 4 6 -0.000010001 -0.000016058 0.000014331 5 6 -0.000005335 0.000010744 0.000008169 6 6 0.000003192 -0.000004253 -0.000017821 7 6 0.000003492 -0.000008474 0.000007527 8 6 -0.000001655 0.000001730 -0.000002010 9 6 -0.000004471 0.000009677 0.000008633 10 6 -0.000020811 -0.000003549 -0.000001166 11 8 -0.000009408 -0.000004298 0.000007685 12 8 0.000015248 0.000032486 -0.000002483 13 8 0.000007646 -0.000030550 -0.000006739 14 1 -0.000005749 -0.000007268 -0.000001685 15 1 -0.000003599 -0.000001463 -0.000001673 16 1 -0.000024844 0.000001042 0.000005278 17 1 -0.000023059 0.000000793 0.000025722 18 1 0.000010270 -0.000006385 -0.000010911 19 1 -0.000000046 -0.000001299 0.000002359 20 1 -0.000002086 -0.000001866 0.000002374 21 1 0.000002670 -0.000006692 -0.000000469 22 1 0.000012805 0.000007781 -0.000001544 23 1 0.000001568 -0.000006566 -0.000001807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042611 RMS 0.000013010 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039069 RMS 0.000006922 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 --- -0.06200 0.00091 0.00264 0.00657 0.00732 Eigenvalues --- 0.00816 0.00982 0.01138 0.01259 0.01490 Eigenvalues --- 0.01608 0.01775 0.02125 0.02238 0.02266 Eigenvalues --- 0.02537 0.02647 0.03223 0.03340 0.03473 Eigenvalues --- 0.03497 0.03684 0.03719 0.03777 0.04420 Eigenvalues --- 0.04545 0.04910 0.05735 0.05813 0.06193 Eigenvalues --- 0.06452 0.08529 0.10445 0.11021 0.11159 Eigenvalues --- 0.11939 0.13638 0.15131 0.16517 0.23258 Eigenvalues --- 0.28657 0.29063 0.29119 0.29639 0.32780 Eigenvalues --- 0.32839 0.34145 0.34416 0.35232 0.35551 Eigenvalues --- 0.35647 0.36190 0.36856 0.37176 0.38926 Eigenvalues --- 0.39810 0.41076 0.49397 0.53197 0.59890 Eigenvalues --- 0.66827 1.17452 1.18309 Eigenvectors required to have negative eigenvalues: R9 R15 R17 R11 R8 1 0.54651 0.54639 -0.13872 0.12428 -0.12308 R13 D75 D73 D34 D53 1 -0.12306 0.12208 -0.12207 0.11805 -0.11804 Angle between quadratic step and forces= 69.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010758 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 2.87797 0.00002 0.00000 0.00002 0.00002 2.87799 R2 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R3 2.12807 0.00000 0.00000 -0.00002 -0.00002 2.12805 R4 2.12107 0.00000 0.00000 0.00001 0.00001 2.12108 R5 2.81678 -0.00004 0.00000 -0.00008 -0.00008 2.81670 R6 2.12812 -0.00002 0.00000 -0.00007 -0.00007 2.12805 R7 2.12114 -0.00002 0.00000 -0.00005 -0.00005 2.12108 R8 2.63246 0.00003 0.00000 0.00003 0.00003 2.63249 R9 4.08611 0.00000 0.00000 0.00021 0.00021 4.08632 R10 2.08319 -0.00001 0.00000 -0.00002 -0.00002 2.08317 R11 2.64041 0.00000 0.00000 -0.00001 -0.00001 2.64040 R12 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R13 2.63246 0.00001 0.00000 0.00003 0.00003 2.63249 R14 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R15 4.08652 0.00000 0.00000 -0.00020 -0.00020 4.08632 R16 2.08315 0.00001 0.00000 0.00002 0.00002 2.08317 R17 2.66166 -0.00001 0.00000 0.00000 0.00000 2.66166 R18 2.81423 0.00000 0.00000 0.00001 0.00001 2.81424 R19 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R20 2.81424 0.00000 0.00000 -0.00001 -0.00001 2.81424 R21 2.06535 -0.00001 0.00000 -0.00001 -0.00001 2.06534 R22 2.66254 0.00000 0.00000 0.00001 0.00001 2.66255 R23 2.30656 -0.00003 0.00000 -0.00003 -0.00003 2.30654 R24 2.66258 -0.00001 0.00000 -0.00003 -0.00003 2.66255 R25 2.30656 -0.00004 0.00000 -0.00003 -0.00003 2.30654 R26 4.21843 0.00000 0.00000 -0.00068 -0.00068 4.21775 R27 4.21808 -0.00001 0.00000 -0.00033 -0.00033 4.21775 A1 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98199 A2 1.90369 0.00001 0.00000 0.00009 0.00009 1.90377 A3 1.91892 0.00000 0.00000 -0.00002 -0.00002 1.91890 A4 1.87548 0.00000 0.00000 -0.00002 -0.00002 1.87546 A5 1.92133 0.00000 0.00000 -0.00002 -0.00002 1.92130 A6 1.85772 0.00000 0.00000 -0.00001 -0.00001 1.85771 A7 1.98196 0.00001 0.00000 0.00004 0.00004 1.98199 A8 1.90370 0.00001 0.00000 0.00008 0.00008 1.90377 A9 1.91887 0.00000 0.00000 0.00003 0.00003 1.91890 A10 1.87554 -0.00001 0.00000 -0.00008 -0.00008 1.87546 A11 1.92153 -0.00001 0.00000 -0.00023 -0.00023 1.92130 A12 1.85753 0.00001 0.00000 0.00018 0.00018 1.85771 A13 2.09299 0.00000 0.00000 0.00004 0.00004 2.09302 A14 1.65519 0.00001 0.00000 0.00001 0.00001 1.65520 A15 2.02918 0.00000 0.00000 -0.00011 -0.00011 2.02907 A16 1.68876 -0.00001 0.00000 -0.00015 -0.00015 1.68861 A17 2.09380 0.00001 0.00000 0.00012 0.00012 2.09392 A18 1.71106 0.00000 0.00000 0.00004 0.00004 1.71110 A19 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A20 2.10714 0.00000 0.00000 0.00002 0.00002 2.10716 A21 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10013 A22 2.06325 0.00000 0.00000 0.00002 0.00002 2.06326 A23 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A24 2.10718 0.00000 0.00000 -0.00002 -0.00002 2.10716 A25 2.09302 0.00000 0.00000 0.00001 0.00001 2.09302 A26 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A27 2.02910 0.00000 0.00000 -0.00003 -0.00003 2.02907 A28 1.68862 0.00000 0.00000 -0.00001 -0.00001 1.68861 A29 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A30 1.71102 0.00000 0.00000 0.00008 0.00008 1.71110 A31 1.87752 0.00001 0.00000 0.00005 0.00005 1.87757 A32 1.74571 0.00000 0.00000 0.00001 0.00001 1.74572 A33 1.54675 0.00000 0.00000 -0.00004 -0.00004 1.54671 A34 1.86749 0.00000 0.00000 -0.00002 -0.00002 1.86748 A35 2.20182 0.00000 0.00000 -0.00012 -0.00012 2.20170 A36 2.10315 0.00001 0.00000 0.00013 0.00013 2.10329 A37 1.87761 0.00000 0.00000 -0.00004 -0.00004 1.87757 A38 1.74559 0.00001 0.00000 0.00013 0.00013 1.74572 A39 1.54677 0.00000 0.00000 -0.00006 -0.00006 1.54671 A40 1.86748 0.00000 0.00000 -0.00001 -0.00001 1.86748 A41 2.20176 0.00000 0.00000 -0.00005 -0.00005 2.20170 A42 2.10323 0.00000 0.00000 0.00005 0.00005 2.10329 A43 1.90270 0.00001 0.00000 0.00002 0.00002 1.90272 A44 2.35201 0.00000 0.00000 0.00002 0.00002 2.35203 A45 2.02844 -0.00001 0.00000 -0.00004 -0.00004 2.02839 A46 1.90269 0.00001 0.00000 0.00003 0.00003 1.90272 A47 2.35205 0.00000 0.00000 -0.00002 -0.00002 2.35203 A48 2.02841 -0.00001 0.00000 -0.00001 -0.00001 2.02839 A49 1.88437 -0.00001 0.00000 -0.00003 -0.00003 1.88433 A50 1.74422 0.00000 0.00000 0.00006 0.00006 1.74428 A51 1.74403 0.00001 0.00000 0.00025 0.00025 1.74428 A52 1.82532 0.00000 0.00000 0.00020 0.00020 1.82552 A53 1.82554 0.00000 0.00000 -0.00002 -0.00002 1.82552 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D2 2.09103 -0.00001 0.00000 0.00000 0.00000 2.09103 D3 -2.16152 0.00000 0.00000 0.00027 0.00027 -2.16125 D4 -2.09102 0.00000 0.00000 -0.00001 -0.00001 -2.09103 D5 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D6 2.03066 0.00001 0.00000 0.00024 0.00024 2.03091 D7 2.16128 0.00000 0.00000 -0.00003 -0.00003 2.16125 D8 -2.03085 -0.00001 0.00000 -0.00006 -0.00006 -2.03091 D9 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D10 -0.56225 0.00000 0.00000 0.00005 0.00005 -0.56220 D11 1.19442 0.00000 0.00000 0.00004 0.00004 1.19446 D12 2.96468 0.00000 0.00000 0.00012 0.00012 2.96480 D13 1.54470 0.00000 0.00000 0.00014 0.00014 1.54484 D14 -2.98181 0.00000 0.00000 0.00013 0.00013 -2.98168 D15 -1.21155 0.00000 0.00000 0.00021 0.00021 -1.21134 D16 -2.72225 0.00000 0.00000 0.00011 0.00011 -2.72214 D17 -0.96558 0.00000 0.00000 0.00009 0.00009 -0.96548 D18 0.80468 0.00000 0.00000 0.00017 0.00017 0.80486 D19 -1.60624 0.00000 0.00000 0.00004 0.00004 -1.60620 D20 0.58998 0.00000 0.00000 -0.00001 -0.00001 0.58997 D21 2.61739 0.00000 0.00000 -0.00005 -0.00005 2.61735 D22 0.56231 0.00000 0.00000 -0.00010 -0.00010 0.56220 D23 -1.19452 0.00001 0.00000 0.00006 0.00006 -1.19446 D24 -2.96483 0.00000 0.00000 0.00004 0.00004 -2.96480 D25 -1.54468 0.00000 0.00000 -0.00017 -0.00017 -1.54484 D26 2.98168 0.00000 0.00000 0.00000 0.00000 2.98168 D27 1.21137 0.00000 0.00000 -0.00003 -0.00003 1.21134 D28 2.72236 0.00000 0.00000 -0.00021 -0.00021 2.72214 D29 0.96553 0.00000 0.00000 -0.00005 -0.00005 0.96548 D30 -0.80478 0.00000 0.00000 -0.00007 -0.00007 -0.80486 D31 1.60634 0.00000 0.00000 -0.00013 -0.00013 1.60620 D32 -0.58994 -0.00001 0.00000 -0.00004 -0.00004 -0.58997 D33 -2.61742 0.00001 0.00000 0.00008 0.00008 -2.61735 D34 -0.58790 0.00000 0.00000 0.00012 0.00012 -0.58778 D35 2.72332 0.00000 0.00000 0.00006 0.00006 2.72339 D36 1.14982 0.00000 0.00000 0.00005 0.00005 1.14986 D37 -1.82215 0.00000 0.00000 -0.00001 -0.00001 -1.82216 D38 2.95355 0.00000 0.00000 0.00003 0.00003 2.95357 D39 -0.01842 0.00000 0.00000 -0.00003 -0.00003 -0.01845 D40 1.10689 0.00000 0.00000 -0.00015 -0.00015 1.10674 D41 3.05386 -0.00001 0.00000 -0.00012 -0.00012 3.05374 D42 -1.12172 0.00000 0.00000 -0.00007 -0.00007 -1.12178 D43 -1.00386 0.00000 0.00000 -0.00017 -0.00017 -1.00402 D44 0.94312 0.00000 0.00000 -0.00013 -0.00013 0.94299 D45 3.05072 0.00000 0.00000 -0.00008 -0.00008 3.05064 D46 -3.12702 -0.00001 0.00000 -0.00026 -0.00026 -3.12728 D47 -1.18004 -0.00001 0.00000 -0.00023 -0.00023 -1.18027 D48 0.92756 -0.00001 0.00000 -0.00017 -0.00017 0.92739 D49 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D50 -2.97269 0.00000 0.00000 -0.00004 -0.00004 -2.97273 D51 2.97272 0.00000 0.00000 0.00001 0.00001 2.97273 D52 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D53 0.58782 0.00000 0.00000 -0.00004 -0.00004 0.58778 D54 -1.14983 0.00000 0.00000 -0.00003 -0.00003 -1.14986 D55 -2.95346 0.00000 0.00000 -0.00012 -0.00012 -2.95357 D56 -2.72334 0.00000 0.00000 -0.00005 -0.00005 -2.72339 D57 1.82220 0.00000 0.00000 -0.00004 -0.00004 1.82216 D58 0.01857 0.00000 0.00000 -0.00012 -0.00012 0.01845 D59 -1.10662 0.00000 0.00000 -0.00012 -0.00012 -1.10674 D60 -3.05362 0.00001 0.00000 -0.00012 -0.00012 -3.05374 D61 1.12203 0.00000 0.00000 -0.00025 -0.00025 1.12178 D62 1.00414 0.00000 0.00000 -0.00012 -0.00012 1.00402 D63 -0.94287 0.00000 0.00000 -0.00012 -0.00012 -0.94299 D64 -3.05040 0.00000 0.00000 -0.00025 -0.00025 -3.05064 D65 3.12738 0.00000 0.00000 -0.00011 -0.00011 3.12728 D66 1.18038 0.00001 0.00000 -0.00010 -0.00010 1.18027 D67 -0.92715 0.00000 0.00000 -0.00024 -0.00024 -0.92739 D68 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D69 -1.86268 0.00000 0.00000 0.00003 0.00003 -1.86266 D70 1.77226 0.00000 0.00000 0.00002 0.00002 1.77228 D71 1.86248 0.00001 0.00000 0.00018 0.00018 1.86265 D72 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D73 -2.64829 0.00000 0.00000 0.00004 0.00004 -2.64825 D74 -1.77250 0.00001 0.00000 0.00022 0.00022 -1.77228 D75 2.64815 0.00000 0.00000 0.00010 0.00010 2.64825 D76 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D77 1.94919 0.00000 0.00000 0.00002 0.00002 1.94921 D78 -1.20273 0.00001 0.00000 0.00019 0.00019 -1.20254 D79 -0.00563 0.00000 0.00000 -0.00003 -0.00003 -0.00566 D80 3.12564 0.00000 0.00000 0.00014 0.00014 3.12578 D81 -2.68736 0.00000 0.00000 0.00001 0.00001 -2.68735 D82 0.44391 0.00000 0.00000 0.00018 0.00018 0.44409 D83 -0.67715 0.00000 0.00000 0.00007 0.00007 -0.67709 D84 1.25816 0.00000 0.00000 0.00007 0.00007 1.25822 D85 -2.43693 0.00000 0.00000 0.00006 0.00006 -2.43687 D86 -1.94915 0.00000 0.00000 -0.00007 -0.00007 -1.94921 D87 1.20256 0.00000 0.00000 -0.00002 -0.00002 1.20254 D88 0.00572 0.00000 0.00000 -0.00006 -0.00006 0.00566 D89 -3.12577 0.00000 0.00000 -0.00001 -0.00001 -3.12577 D90 2.68743 0.00000 0.00000 -0.00008 -0.00008 2.68735 D91 -0.44405 0.00000 0.00000 -0.00004 -0.00004 -0.44409 D92 0.67712 -0.00001 0.00000 -0.00004 -0.00004 0.67708 D93 -1.25830 -0.00001 0.00000 0.00007 0.00007 -1.25822 D94 2.43678 -0.00001 0.00000 0.00008 0.00008 2.43687 D95 -0.00924 0.00000 0.00000 0.00004 0.00004 -0.00921 D96 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 D97 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D98 -3.12421 0.00000 0.00000 -0.00014 -0.00014 -3.12435 D99 0.35150 0.00000 0.00000 -0.00013 -0.00013 0.35138 D100 -0.35139 0.00000 0.00000 0.00002 0.00002 -0.35138 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000611 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-2.462619D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4905 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1261 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1224 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4906 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1262 -DE/DX = 0.0 ! ! R7 R(2,17) 1.1225 -DE/DX = 0.0 ! ! R8 R(3,4) 1.393 -DE/DX = 0.0 ! ! R9 R(3,8) 2.1623 -DE/DX = 0.0 ! ! R10 R(3,18) 1.1024 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3972 -DE/DX = 0.0 ! ! R12 R(4,19) 1.1006 -DE/DX = 0.0 ! ! R13 R(5,6) 1.393 -DE/DX = 0.0 ! ! R14 R(5,20) 1.1006 -DE/DX = 0.0 ! ! R15 R(6,7) 2.1625 -DE/DX = 0.0 ! ! R16 R(6,21) 1.1024 -DE/DX = 0.0 ! ! R17 R(7,8) 1.4085 -DE/DX = 0.0 ! ! R18 R(7,10) 1.4892 -DE/DX = 0.0 ! ! R19 R(7,22) 1.0929 -DE/DX = 0.0 ! ! R20 R(8,9) 1.4892 -DE/DX = 0.0 ! ! R21 R(8,23) 1.0929 -DE/DX = 0.0 ! ! R22 R(9,11) 1.409 -DE/DX = 0.0 ! ! R23 R(9,13) 1.2206 -DE/DX = 0.0 ! ! R24 R(10,11) 1.409 -DE/DX = 0.0 ! ! R25 R(10,12) 1.2206 -DE/DX = 0.0 ! ! R26 R(15,22) 2.2323 -DE/DX = 0.0 ! ! R27 R(17,23) 2.2321 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5605 -DE/DX = 0.0 ! ! A2 A(2,1,14) 109.0733 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.946 -DE/DX = 0.0 ! ! A4 A(6,1,14) 107.457 -DE/DX = 0.0 ! ! A5 A(6,1,15) 110.084 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.4394 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5578 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.0738 -DE/DX = 0.0 ! ! A9 A(1,2,17) 109.9432 -DE/DX = 0.0 ! ! A10 A(3,2,16) 107.4608 -DE/DX = 0.0 ! ! A11 A(3,2,17) 110.0956 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.4285 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.9194 -DE/DX = 0.0 ! ! A14 A(2,3,8) 94.8356 -DE/DX = 0.0 ! ! A15 A(2,3,18) 116.2635 -DE/DX = 0.0 ! ! A16 A(4,3,8) 96.7587 -DE/DX = 0.0 ! ! A17 A(4,3,18) 119.9661 -DE/DX = 0.0 ! ! A18 A(8,3,18) 98.0365 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.2164 -DE/DX = 0.0 ! ! A20 A(3,4,19) 120.7304 -DE/DX = 0.0 ! ! A21 A(5,4,19) 120.3289 -DE/DX = 0.0 ! ! A22 A(4,5,6) 118.2154 -DE/DX = 0.0 ! ! A23 A(4,5,20) 120.3284 -DE/DX = 0.0 ! ! A24 A(6,5,20) 120.7324 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.9211 -DE/DX = 0.0 ! ! A26 A(1,6,7) 94.8362 -DE/DX = 0.0 ! ! A27 A(1,6,21) 116.2587 -DE/DX = 0.0 ! ! A28 A(5,6,7) 96.7508 -DE/DX = 0.0 ! ! A29 A(5,6,21) 119.973 -DE/DX = 0.0 ! ! A30 A(7,6,21) 98.0341 -DE/DX = 0.0 ! ! A31 A(6,7,8) 107.5742 -DE/DX = 0.0 ! ! A32 A(6,7,10) 100.0216 -DE/DX = 0.0 ! ! A33 A(6,7,22) 88.6223 -DE/DX = 0.0 ! ! A34 A(8,7,10) 106.9995 -DE/DX = 0.0 ! ! A35 A(8,7,22) 126.1551 -DE/DX = 0.0 ! ! A36 A(10,7,22) 120.5019 -DE/DX = 0.0 ! ! A37 A(3,8,7) 107.5791 -DE/DX = 0.0 ! ! A38 A(3,8,9) 100.0149 -DE/DX = 0.0 ! ! A39 A(3,8,23) 88.6236 -DE/DX = 0.0 ! ! A40 A(7,8,9) 106.9989 -DE/DX = 0.0 ! ! A41 A(7,8,23) 126.1514 -DE/DX = 0.0 ! ! A42 A(9,8,23) 120.5064 -DE/DX = 0.0 ! ! A43 A(8,9,11) 109.0165 -DE/DX = 0.0 ! ! A44 A(8,9,13) 134.7604 -DE/DX = 0.0 ! ! A45 A(11,9,13) 116.2209 -DE/DX = 0.0 ! ! A46 A(7,10,11) 109.016 -DE/DX = 0.0 ! ! A47 A(7,10,12) 134.7627 -DE/DX = 0.0 ! ! A48 A(11,10,12) 116.2191 -DE/DX = 0.0 ! ! A49 A(9,11,10) 107.9662 -DE/DX = 0.0 ! ! A50 A(1,15,22) 99.9365 -DE/DX = 0.0 ! ! A51 A(2,17,23) 99.9256 -DE/DX = 0.0 ! ! A52 A(7,22,15) 104.5829 -DE/DX = 0.0 ! ! A53 A(8,23,17) 104.5958 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0013 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 119.8075 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -123.846 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -119.8068 -DE/DX = 0.0 ! ! D5 D(14,1,2,16) 0.002 -DE/DX = 0.0 ! ! D6 D(14,1,2,17) 116.3485 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 123.8322 -DE/DX = 0.0 ! ! D8 D(15,1,2,16) -116.359 -DE/DX = 0.0 ! ! D9 D(15,1,2,17) -0.0125 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -32.2148 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 68.4351 -DE/DX = 0.0 ! ! D12 D(2,1,6,21) 169.8635 -DE/DX = 0.0 ! ! D13 D(14,1,6,5) 88.5049 -DE/DX = 0.0 ! ! D14 D(14,1,6,7) -170.8451 -DE/DX = 0.0 ! ! D15 D(14,1,6,21) -69.4168 -DE/DX = 0.0 ! ! D16 D(15,1,6,5) -155.9733 -DE/DX = 0.0 ! ! D17 D(15,1,6,7) -55.3234 -DE/DX = 0.0 ! ! D18 D(15,1,6,21) 46.105 -DE/DX = 0.0 ! ! D19 D(2,1,15,22) -92.0309 -DE/DX = 0.0 ! ! D20 D(6,1,15,22) 33.8035 -DE/DX = 0.0 ! ! D21 D(14,1,15,22) 149.9656 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 32.2177 -DE/DX = 0.0 ! ! D23 D(1,2,3,8) -68.4408 -DE/DX = 0.0 ! ! D24 D(1,2,3,18) -169.8725 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) -88.5035 -DE/DX = 0.0 ! ! D26 D(16,2,3,8) 170.838 -DE/DX = 0.0 ! ! D27 D(16,2,3,18) 69.4063 -DE/DX = 0.0 ! ! D28 D(17,2,3,4) 155.9795 -DE/DX = 0.0 ! ! D29 D(17,2,3,8) 55.321 -DE/DX = 0.0 ! ! D30 D(17,2,3,18) -46.1107 -DE/DX = 0.0 ! ! D31 D(1,2,17,23) 92.0362 -DE/DX = 0.0 ! ! D32 D(3,2,17,23) -33.801 -DE/DX = 0.0 ! ! D33 D(16,2,17,23) -149.9673 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) -33.684 -DE/DX = 0.0 ! ! D35 D(2,3,4,19) 156.0348 -DE/DX = 0.0 ! ! D36 D(8,3,4,5) 65.8796 -DE/DX = 0.0 ! ! D37 D(8,3,4,19) -104.4017 -DE/DX = 0.0 ! ! D38 D(18,3,4,5) 169.2259 -DE/DX = 0.0 ! ! D39 D(18,3,4,19) -1.0554 -DE/DX = 0.0 ! ! D40 D(2,3,8,7) 63.4201 -DE/DX = 0.0 ! ! D41 D(2,3,8,9) 174.9736 -DE/DX = 0.0 ! ! D42 D(2,3,8,23) -64.2696 -DE/DX = 0.0 ! ! D43 D(4,3,8,7) -57.5167 -DE/DX = 0.0 ! ! D44 D(4,3,8,9) 54.0367 -DE/DX = 0.0 ! ! D45 D(4,3,8,23) 174.7936 -DE/DX = 0.0 ! ! D46 D(18,3,8,7) -179.165 -DE/DX = 0.0 ! ! D47 D(18,3,8,9) -67.6116 -DE/DX = 0.0 ! ! D48 D(18,3,8,23) 53.1453 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) 0.0027 -DE/DX = 0.0 ! ! D50 D(3,4,5,20) -170.3227 -DE/DX = 0.0 ! ! D51 D(19,4,5,6) 170.3244 -DE/DX = 0.0 ! ! D52 D(19,4,5,20) -0.001 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 33.6796 -DE/DX = 0.0 ! ! D54 D(4,5,6,7) -65.8802 -DE/DX = 0.0 ! ! D55 D(4,5,6,21) -169.2206 -DE/DX = 0.0 ! ! D56 D(20,5,6,1) -156.0358 -DE/DX = 0.0 ! ! D57 D(20,5,6,7) 104.4044 -DE/DX = 0.0 ! ! D58 D(20,5,6,21) 1.0641 -DE/DX = 0.0 ! ! D59 D(1,6,7,8) -63.4045 -DE/DX = 0.0 ! ! D60 D(1,6,7,10) -174.9598 -DE/DX = 0.0 ! ! D61 D(1,6,7,22) 64.2877 -DE/DX = 0.0 ! ! D62 D(5,6,7,8) 57.5328 -DE/DX = 0.0 ! ! D63 D(5,6,7,10) -54.0225 -DE/DX = 0.0 ! ! D64 D(5,6,7,22) -174.775 -DE/DX = 0.0 ! ! D65 D(21,6,7,8) 179.1859 -DE/DX = 0.0 ! ! D66 D(21,6,7,10) 67.6305 -DE/DX = 0.0 ! ! D67 D(21,6,7,22) -53.1219 -DE/DX = 0.0 ! ! D68 D(6,7,8,3) -0.0088 -DE/DX = 0.0 ! ! D69 D(6,7,8,9) -106.7239 -DE/DX = 0.0 ! ! D70 D(6,7,8,23) 101.5432 -DE/DX = 0.0 ! ! D71 D(10,7,8,3) 106.712 -DE/DX = 0.0 ! ! D72 D(10,7,8,9) -0.003 -DE/DX = 0.0 ! ! D73 D(10,7,8,23) -151.736 -DE/DX = 0.0 ! ! D74 D(22,7,8,3) -101.5569 -DE/DX = 0.0 ! ! D75 D(22,7,8,9) 151.728 -DE/DX = 0.0 ! ! D76 D(22,7,8,23) -0.0049 -DE/DX = 0.0 ! ! D77 D(6,7,10,11) 111.6804 -DE/DX = 0.0 ! ! D78 D(6,7,10,12) -68.9111 -DE/DX = 0.0 ! ! D79 D(8,7,10,11) -0.3225 -DE/DX = 0.0 ! ! D80 D(8,7,10,12) 179.086 -DE/DX = 0.0 ! ! D81 D(22,7,10,11) -153.9744 -DE/DX = 0.0 ! ! D82 D(22,7,10,12) 25.4341 -DE/DX = 0.0 ! ! D83 D(6,7,22,15) -38.7978 -DE/DX = 0.0 ! ! D84 D(8,7,22,15) 72.087 -DE/DX = 0.0 ! ! D85 D(10,7,22,15) -139.6258 -DE/DX = 0.0 ! ! D86 D(3,8,9,11) -111.6778 -DE/DX = 0.0 ! ! D87 D(3,8,9,13) 68.9014 -DE/DX = 0.0 ! ! D88 D(7,8,9,11) 0.3276 -DE/DX = 0.0 ! ! D89 D(7,8,9,13) -179.0932 -DE/DX = 0.0 ! ! D90 D(23,8,9,11) 153.9786 -DE/DX = 0.0 ! ! D91 D(23,8,9,13) -25.4422 -DE/DX = 0.0 ! ! D92 D(3,8,23,17) 38.7961 -DE/DX = 0.0 ! ! D93 D(7,8,23,17) -72.095 -DE/DX = 0.0 ! ! D94 D(9,8,23,17) 139.6174 -DE/DX = 0.0 ! ! D95 D(8,9,11,10) -0.5296 -DE/DX = 0.0 ! ! D96 D(13,9,11,10) 179.012 -DE/DX = 0.0 ! ! D97 D(7,10,11,9) 0.5277 -DE/DX = 0.0 ! ! D98 D(12,10,11,9) -179.0041 -DE/DX = 0.0 ! ! D99 D(1,15,22,7) 20.1397 -DE/DX = 0.0 ! ! D100 D(2,17,23,8) -20.1333 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-137|Freq|RAM1|ZDO|C10H10O3|SA4213|11-Dec-20 15|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||O ptFreq_Endo_QST2_SemiAM1 SA4213TS||0,1|C,2.3789272312,-0.7614342862,-0 .5750282697|C,2.3787139933,0.7615196979,-0.5755592677|C,1.303767485,1. 3574068057,0.2677817997|C,0.8790603838,0.6991022333,1.4196554603|C,0.8 792642344,-0.6981422595,1.4201281122|C,1.3042212965,-1.3570810892,0.26 87108921|C,-0.3136037576,-0.7046451648,-1.0093130388|C,-0.3136299046,0 .7038423228,-1.0098401884|C,-1.4806236421,1.139508561,-0.193666737|C,- 1.4805270744,-1.1397572779,-0.1927603657|O,-2.1550919433,0.0000504441, 0.2878776919|O,-1.9543338623,-2.2196122066,0.1222628001|O,-1.954399845 6,2.2195989507,0.1205943357|H,3.3653062787,-1.1291495491,-0.1750255818 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ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 14:02:13 2015.