Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6756. 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. 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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 02-Nov-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.c hk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- exo_opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.68122 -0.90568 -0.22541 O 2.52556 0.03214 -0.19688 C 1.68195 0.97025 -0.22561 C 0.5299 0.80026 -1.19635 C 0.52967 -0.73505 -1.19661 H 0.24336 1.08413 -2.19916 H 0.24359 -1.01834 -2.19975 O 2.13458 1.9695 0.23403 O 2.13312 -1.9052 0.23436 C -2.33649 -0.92251 -0.8991 C -1.22476 -1.32846 0.04887 C -1.22416 1.25907 0.04976 C -2.33613 0.85428 -0.8984 H -2.98619 -1.65475 -1.33422 H -1.24618 -2.40762 0.0189 H -1.245 2.33826 0.02044 H -2.98556 1.58711 -1.33293 C -0.74954 -0.88529 1.50417 H 0.17924 -1.41042 1.69134 H -1.48854 -1.28745 2.18358 C -0.74907 0.81471 1.50473 H 0.18003 1.33914 1.69224 H -1.48786 1.21682 2.18439 Add virtual bond connecting atoms C11 and C5 Dist= 4.22D+00. Add virtual bond connecting atoms C12 and C4 Dist= 4.16D+00. ------- exo_opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.4262 -1.15314 -0.19377 O 2.11156 -0.00032 0.14855 C 1.42672 1.15286 -0.19373 C 0.11589 0.7678 -0.85092 C 0.11566 -0.7675 -0.85118 H 0.09205 1.18306 -1.84858 H 0.09243 -1.18227 -1.84909 O 1.85714 2.23582 0.04411 O 1.85607 -2.23632 0.0441 C -2.33551 -0.65907 -0.64758 C -1.09953 -1.29361 -0.04003 C -1.09894 1.29392 -0.03914 C -2.33523 0.66039 -0.64706 H -3.13535 -1.26156 -1.02821 H -1.12096 -2.37277 -0.07 H -1.11978 2.37311 -0.06846 H -3.13483 1.26352 -1.02717 C -0.9802 -0.77967 1.41992 H -0.08132 -1.17119 1.88049 H -1.82126 -1.15511 1.98659 C -0.97972 0.77896 1.42045 H -0.08058 1.16962 1.88125 H -1.82056 1.1545 1.98738 Iteration 1 RMS(Cart)= 0.10776598 RMS(Int)= 0.34589558 Iteration 2 RMS(Cart)= 0.03679505 RMS(Int)= 0.34267528 Iteration 3 RMS(Cart)= 0.03743959 RMS(Int)= 0.34219405 Iteration 4 RMS(Cart)= 0.00496847 RMS(Int)= 0.34235959 Iteration 5 RMS(Cart)= 0.00011825 RMS(Int)= 0.34240856 Iteration 6 RMS(Cart)= 0.00003699 RMS(Int)= 0.34242201 Iteration 7 RMS(Cart)= 0.00001015 RMS(Int)= 0.34242570 Iteration 8 RMS(Cart)= 0.00000279 RMS(Int)= 0.34242672 Iteration 9 RMS(Cart)= 0.00000077 RMS(Int)= 0.34242700 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.34242707 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.34242709 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.34242710 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34242710 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34242710 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34242710 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34242710 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34242710 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34242710 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.3853 2.5080 0.1152 0.1227 1.0648 2 2.8649 2.8634 0.0000 -0.0016 3 2.2476 2.2476 0.0000 0.0000 4 2.3848 2.5075 0.1155 0.1227 1.0628 5 2.8649 2.8629 0.0000 -0.0020 6 2.2476 2.2476 0.0000 0.0000 7 2.9013 2.8977 0.0000 -0.0036 8 2.0426 2.0426 0.0000 0.0000 9 4.1574 3.5474 -0.6114 -0.6100 0.9977 10 2.0426 2.0426 0.0000 0.0000 11 4.2177 3.5780 -0.6416 -0.6397 0.9971 12 2.8655 2.8680 0.0000 0.0024 13 3.3576 2.9327 -0.4321 -0.4250 0.9835 14 2.0244 2.0244 0.0000 0.0000 15 2.0405 2.0405 0.0000 0.0000 16 3.0118 2.9684 -0.0391 -0.0434 1.1086 17 2.8655 2.8682 0.0000 0.0027 18 2.0405 2.0405 0.0000 0.0000 19 3.0118 2.9686 -0.0391 -0.0432 1.1028 20 2.0244 2.0244 0.0000 0.0000 21 2.0470 2.0470 0.0000 0.0000 22 2.0436 2.0436 0.0000 0.0000 23 3.2125 3.0663 -0.1336 -0.1463 1.0951 24 2.0470 2.0470 0.0000 0.0000 25 2.0436 2.0436 0.0000 0.0000 26 2.0252 1.9791 -0.0626 -0.0461 0.7373 27 1.9407 2.0348 0.0944 0.0941 0.9967 28 2.2534 2.2540 0.0000 0.0006 29 1.6756 1.8532 0.1467 0.1776 1.2108 30 2.0255 1.9786 -0.0627 -0.0469 0.7484 31 1.9405 2.0350 0.0945 0.0945 0.9998 32 2.2534 2.2544 0.0000 0.0009 33 1.6834 1.7670 0.0722 0.0836 1.1577 34 2.4435 2.1994 -0.2726 -0.2441 0.8952 35 1.7924 1.8796 0.0753 0.0872 1.1572 36 1.8363 1.8583 0.0643 0.0219 0.3408 37 1.7809 1.8553 0.0678 0.0744 1.0985 38 1.8332 1.8770 0.0397 0.0439 1.1062 39 1.6834 1.7657 0.0722 0.0823 1.1402 40 2.4435 2.2002 -0.2728 -0.2432 0.8917 41 1.7820 1.8712 0.0805 0.0892 1.1072 42 1.8362 1.8579 0.0643 0.0217 0.3380 43 1.8399 1.8848 0.0383 0.0449 1.1725 44 1.8133 1.8649 0.0498 0.0516 1.0369 45 1.8414 1.9391 0.0804 0.0977 1.2149 46 2.1125 2.1044 0.0000 -0.0081 47 2.3238 2.2381 -0.0777 -0.0857 1.1037 48 1.7277 1.7871 0.0670 0.0594 0.8875 49 1.8399 1.8837 0.0387 0.0439 1.1327 50 1.7734 1.8495 0.0610 0.0760 1.2468 51 1.8087 1.8993 0.0819 0.0906 1.1069 52 2.3674 2.0868 -0.2455 -0.2806 1.1432 53 1.8851 1.9412 0.0262 0.0561 2.1445 54 1.7465 1.7998 0.0575 0.0532 0.9257 55 1.7808 1.8545 0.0682 0.0737 1.0807 56 1.7939 1.8622 0.0508 0.0683 1.3444 57 1.8087 1.8996 0.0819 0.0909 1.1105 58 2.3674 2.0868 -0.2455 -0.2806 1.1433 59 1.8852 1.9418 0.0262 0.0567 2.1646 60 1.8414 1.9394 0.0804 0.0979 1.2186 61 2.3237 2.2379 -0.0776 -0.0858 1.1051 62 2.1125 2.1042 0.0000 -0.0083 63 1.8532 1.8794 0.0344 0.0262 0.7619 64 1.8406 1.8610 0.0270 0.0204 0.7566 65 1.8530 1.9022 0.0278 0.0492 1.7688 66 1.8724 1.8779 0.0000 0.0055 67 2.0766 1.9988 -0.0682 -0.0777 1.1400 68 1.9518 1.9388 -0.0132 -0.0130 0.9852 69 1.8530 1.9024 0.0278 0.0495 1.7789 70 1.8533 1.8797 0.0344 0.0264 0.7678 71 1.8405 1.8605 0.0270 0.0200 0.7422 72 2.0765 1.9986 -0.0682 -0.0779 1.1425 73 1.9518 1.9388 -0.0132 -0.0130 0.9841 74 1.8725 1.8780 0.0000 0.0055 75 0.7531 0.3817 -0.3757 -0.3713 0.9883 76 -2.7296 -2.9295 -0.1958 -0.1999 1.0210 77 -0.4789 -0.2302 0.2389 0.2486 1.0408 78 1.6687 1.8651 0.2171 0.1964 0.9047 79 -2.3522 -2.2025 0.1405 0.1497 1.0653 80 3.0764 3.1073 0.0218 0.0310 1.4201 81 -1.0592 -1.0805 0.0000 -0.0213 82 1.2031 1.1351 -0.0765 -0.0680 0.8879 83 -0.7528 -0.3814 0.3757 0.3713 0.9885 84 2.7296 2.9297 0.1959 0.2001 1.0218 85 0.4781 0.2298 -0.2387 -0.2483 1.0401 86 -1.6699 -1.8668 -0.2169 -0.1969 0.9076 87 2.2918 2.1729 -0.1106 -0.1189 1.0749 88 -3.0767 -3.1076 -0.0218 -0.0309 1.4170 89 1.0585 1.0790 0.0000 0.0205 90 -1.2630 -1.1645 0.1063 0.0985 0.9266 91 0.0005 0.0002 -0.0001 -0.0002 92 -2.5488 -2.3237 0.2450 0.2250 0.9185 93 1.8240 1.9622 0.1321 0.1382 1.0458 94 2.5498 2.3242 -0.2450 -0.2256 0.9208 95 0.0006 0.0002 0.0001 -0.0004 96 -1.9099 -1.9971 -0.1128 -0.0872 0.7733 97 -1.8233 -1.9614 -0.1321 -0.1381 1.0448 98 1.9107 1.9979 0.1130 0.0872 0.7719 99 0.0002 0.0005 0.0001 0.0003 100 -2.9874 -2.9825 0.0044 0.0049 101 1.4385 1.3037 -0.1386 -0.1348 0.9722 102 -0.5140 -0.7697 -0.2234 -0.2557 1.1447 103 -1.2500 -1.1002 0.1438 0.1498 1.0419 104 -3.1073 -3.0972 0.0007 0.0101 105 1.2234 1.1126 -0.0841 -0.1108 1.3178 106 0.6625 0.8846 0.2708 0.2221 0.8199 107 -1.1948 -1.1124 0.1278 0.0824 0.6451 108 3.1359 3.0974 -3.0986 -0.0385 0.0124 109 2.9903 2.9837 -0.0061 -0.0066 110 -1.4267 -1.2971 0.1325 0.1296 0.9779 111 0.5383 0.7839 0.2110 0.2456 1.1640 112 1.2402 1.0938 -0.1391 -0.1465 1.0529 113 3.1064 3.0962 -0.0004 -0.0103 114 -1.2118 -1.1060 0.0781 0.1058 1.3548 115 -0.6866 -0.8989 -0.2591 -0.2124 0.8196 116 1.1796 1.1035 -0.1204 -0.0762 0.6325 117 -3.1386 -3.0987 3.0997 0.0399 0.0129 118 -1.2417 -1.1335 0.1130 0.1083 0.9578 119 -3.1333 -3.1244 0.0045 0.0089 120 0.7995 0.9024 0.1076 0.1029 0.9565 121 1.9988 2.0657 0.0699 0.0670 0.9586 122 0.1072 0.0747 -0.0387 -0.0324 0.8385 123 -2.2432 -2.1816 0.0645 0.0616 0.9564 124 0.0001 -0.0002 0.0000 -0.0003 125 -3.0254 -3.0786 -0.0516 -0.0532 1.0322 126 3.0255 3.0782 0.0516 0.0527 1.0218 127 0.0000 -0.0002 0.0000 -0.0002 128 -1.0045 -1.0604 -0.0409 -0.0559 1.3676 129 -2.9881 -3.0716 -0.0716 -0.0836 1.1671 130 1.2215 1.1174 -0.0855 -0.1042 1.2179 131 -3.0290 -3.0636 -0.0327 -0.0346 1.0578 132 1.2706 1.2084 -0.0634 -0.0622 0.9814 133 -0.8030 -0.8858 -0.0773 -0.0828 1.0711 134 0.9262 0.9823 0.0486 0.0562 1.1565 135 -1.0574 -1.0289 0.0178 0.0285 1.5977 136 -3.1310 -3.1231 0.0039 0.0079 137 1.2983 1.1601 -0.1413 -0.1382 0.9776 138 -1.9421 -2.0391 -0.0982 -0.0970 0.9883 139 3.1330 3.1242 -0.0045 -0.0089 140 -0.1074 -0.0751 0.0387 0.0323 0.8346 141 -0.7996 -0.9015 -0.1076 -0.1019 0.9469 142 2.2432 2.1824 -0.0644 -0.0607 0.9425 143 -1.2782 -1.1447 0.1138 0.1336 1.1737 144 0.9477 1.0332 0.0692 0.0855 1.2350 145 2.9314 3.0445 0.0999 0.1131 1.1316 146 0.8029 0.8846 0.0773 0.0817 1.0578 147 3.0289 3.0625 0.0327 0.0336 1.0293 148 -1.2706 -1.2094 0.0634 0.0612 0.9660 149 3.1310 3.1230 -0.0040 -0.0080 150 -0.9262 -0.9823 -0.0486 -0.0561 1.1560 151 1.0575 1.0289 -0.0179 -0.0285 1.5987 152 0.0001 0.0004 0.0000 0.0004 153 -2.0854 -2.1060 -0.0202 -0.0206 1.0194 154 1.9988 2.0454 0.0418 0.0466 1.1149 155 2.0855 2.1064 0.0203 0.0210 1.0349 156 0.0000 0.0000 0.0000 0.0000 157 -2.1990 -2.1318 0.0620 0.0672 1.0834 158 -1.9987 -2.0449 -0.0418 -0.0462 1.1062 159 2.1990 2.1318 -0.0620 -0.0672 1.0833 160 0.0000 0.0000 0.0000 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3272 1.2622 1.3842 estimate D2E/DX2 ! ! R2 R(1,5) 1.5152 1.5161 1.5161 estimate D2E/DX2 ! ! R3 R(1,9) 1.1894 1.1894 1.1894 estimate D2E/DX2 ! ! R4 R(2,3) 1.3269 1.262 1.3842 estimate D2E/DX2 ! ! R5 R(3,4) 1.515 1.5161 1.5161 estimate D2E/DX2 ! ! R6 R(3,8) 1.1894 1.1894 1.1894 estimate D2E/DX2 ! ! R7 R(4,5) 1.5334 1.5353 1.5353 estimate D2E/DX2 ! ! R8 R(4,6) 1.0809 1.0809 1.0809 estimate D2E/DX2 ! ! R9 R(4,12) 1.8772 2.2 1.5529 estimate D2E/DX2 ! ! R10 R(5,7) 1.0809 1.0809 1.0809 estimate D2E/DX2 ! ! R11 R(5,11) 1.8934 2.2319 1.5529 estimate D2E/DX2 ! ! R12 R(10,11) 1.5177 1.5164 1.5164 estimate D2E/DX2 ! ! R13 R(10,13) 1.5519 1.7768 1.3195 estimate D2E/DX2 ! ! R14 R(10,14) 1.0713 1.0713 1.0713 estimate D2E/DX2 ! ! R15 R(11,15) 1.0798 1.0798 1.0798 estimate D2E/DX2 ! ! R16 R(11,18) 1.5708 1.5938 1.5524 estimate D2E/DX2 ! ! R17 R(12,13) 1.5178 1.5164 1.5164 estimate D2E/DX2 ! ! R18 R(12,16) 1.0798 1.0798 1.0798 estimate D2E/DX2 ! ! R19 R(12,21) 1.5709 1.5938 1.5523 estimate D2E/DX2 ! ! R20 R(13,17) 1.0713 1.0713 1.0713 estimate D2E/DX2 ! ! R21 R(18,19) 1.0832 1.0832 1.0832 estimate D2E/DX2 ! ! R22 R(18,20) 1.0814 1.0814 1.0814 estimate D2E/DX2 ! ! R23 R(18,21) 1.6226 1.7 1.5586 estimate D2E/DX2 ! ! R24 R(21,22) 1.0832 1.0832 1.0832 estimate D2E/DX2 ! ! R25 R(21,23) 1.0814 1.0814 1.0814 estimate D2E/DX2 ! ! A1 A(2,1,5) 113.395 116.0376 108.869 estimate D2E/DX2 ! ! A2 A(2,1,9) 116.5833 111.1914 122.0104 estimate D2E/DX2 ! ! A3 A(5,1,9) 129.1456 129.1101 129.1101 estimate D2E/DX2 ! ! A4 A(1,2,3) 106.1814 96.0057 112.814 estimate D2E/DX2 ! ! A5 A(2,3,4) 113.3642 116.0532 108.867 estimate D2E/DX2 ! ! A6 A(2,3,8) 116.5952 111.182 122.0104 estimate D2E/DX2 ! ! A7 A(4,3,8) 129.1656 129.112 129.112 estimate D2E/DX2 ! ! A8 A(3,4,5) 101.2409 96.4511 104.7257 estimate D2E/DX2 ! ! A9 A(3,4,6) 126.0161 140.0 108.7595 estimate D2E/DX2 ! ! A10 A(3,4,12) 107.692 102.6974 111.3295 estimate D2E/DX2 ! ! A11 A(5,4,6) 106.4703 105.2145 112.5829 estimate D2E/DX2 ! ! A12 A(5,4,12) 106.3015 102.0362 109.8016 estimate D2E/DX2 ! ! A13 A(6,4,12) 107.5462 105.0325 109.5772 estimate D2E/DX2 ! ! A14 A(1,5,4) 101.167 96.4494 104.7242 estimate D2E/DX2 ! ! A15 A(1,5,7) 126.0629 140.0 108.7415 estimate D2E/DX2 ! ! A16 A(1,5,11) 107.2121 102.103 111.3319 estimate D2E/DX2 ! ! A17 A(4,5,7) 106.4507 105.2056 112.574 estimate D2E/DX2 ! ! A18 A(4,5,11) 107.991 105.4205 109.8051 estimate D2E/DX2 ! ! A19 A(7,5,11) 106.8522 103.896 109.5982 estimate D2E/DX2 ! ! A20 A(11,10,13) 111.1004 105.5048 114.7165 estimate D2E/DX2 ! ! A21 A(11,10,14) 120.5713 121.0361 121.0361 estimate D2E/DX2 ! ! A22 A(13,10,14) 128.2312 133.1416 124.2432 estimate D2E/DX2 ! ! A23 A(5,11,10) 102.396 98.9904 106.6653 estimate D2E/DX2 ! ! A24 A(5,11,15) 107.9295 105.4163 109.8539 estimate D2E/DX2 ! ! A25 A(5,11,18) 105.9666 101.6093 108.5987 estimate D2E/DX2 ! ! A26 A(10,11,15) 108.8225 103.6305 113.012 estimate D2E/DX2 ! ! A27 A(10,11,18) 119.5644 135.6434 107.5131 estimate D2E/DX2 ! ! A28 A(15,11,18) 111.2252 108.0084 111.0084 estimate D2E/DX2 ! ! A29 A(4,12,13) 103.1192 100.0687 106.6591 estimate D2E/DX2 ! ! A30 A(4,12,16) 106.2546 102.0312 109.847 estimate D2E/DX2 ! ! A31 A(4,12,21) 106.6968 102.7836 108.605 estimate D2E/DX2 ! ! A32 A(13,12,16) 108.8401 103.6307 113.013 estimate D2E/DX2 ! ! A33 A(13,12,21) 119.5634 135.643 107.5158 estimate D2E/DX2 ! ! A34 A(16,12,21) 111.2587 108.0114 111.0118 estimate D2E/DX2 ! ! A35 A(10,13,12) 111.1179 105.5061 114.7164 estimate D2E/DX2 ! ! A36 A(10,13,17) 128.2246 133.141 124.2436 estimate D2E/DX2 ! ! A37 A(12,13,17) 120.56 121.0358 121.0358 estimate D2E/DX2 ! ! A38 A(11,18,19) 107.6801 106.1782 110.1206 estimate D2E/DX2 ! ! A39 A(11,18,20) 106.626 105.4567 108.5474 estimate D2E/DX2 ! ! A40 A(11,18,21) 108.9862 106.1671 109.3547 estimate D2E/DX2 ! ! A41 A(19,18,20) 107.5973 107.2829 107.2829 estimate D2E/DX2 ! ! A42 A(19,18,21) 114.5243 118.9788 111.1639 estimate D2E/DX2 ! ! A43 A(20,18,21) 111.0858 111.8304 110.3188 estimate D2E/DX2 ! ! A44 A(12,21,18) 109.0006 106.1668 109.3527 estimate D2E/DX2 ! ! A45 A(12,21,22) 107.6973 106.1838 110.126 estimate D2E/DX2 ! ! A46 A(12,21,23) 106.5995 105.4527 108.5432 estimate D2E/DX2 ! ! A47 A(18,21,22) 114.5131 118.9748 111.164 estimate D2E/DX2 ! ! A48 A(18,21,23) 111.0852 111.83 110.3163 estimate D2E/DX2 ! ! A49 A(22,21,23) 107.6029 107.286 107.286 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 21.8723 43.1477 0.0921 estimate D2E/DX2 ! ! D2 D(9,1,2,3) -167.8488 -156.3944 -178.8316 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -13.1908 -27.4369 -0.0628 estimate D2E/DX2 ! ! D4 D(2,1,5,7) 106.8648 95.6121 120.4878 estimate D2E/DX2 ! ! D5 D(2,1,5,11) -126.1914 -134.7694 -118.6647 estimate D2E/DX2 ! ! D6 D(9,1,5,4) 178.0367 176.2626 178.7611 estimate D2E/DX2 ! ! D7 D(9,1,5,7) -61.9077 -60.6884 -60.6884 estimate D2E/DX2 ! ! D8 D(9,1,5,11) 65.036 68.93 60.1591 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -21.8537 -43.1294 -0.0817 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 167.8588 156.3918 178.8369 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 13.1659 27.3912 0.0366 estimate D2E/DX2 ! ! D12 D(2,3,4,6) -106.9571 -95.6764 -120.5342 estimate D2E/DX2 ! ! D13 D(2,3,4,12) 124.4988 131.3129 118.6341 estimate D2E/DX2 ! ! D14 D(8,3,4,5) -178.0537 -176.2847 -178.7816 estimate D2E/DX2 ! ! D15 D(8,3,4,6) 61.8233 60.6476 60.6476 estimate D2E/DX2 ! ! D16 D(8,3,4,12) -66.7208 -72.3631 -60.1841 estimate D2E/DX2 ! ! D17 D(3,4,5,1) 0.0128 0.0259 0.0153 estimate D2E/DX2 ! ! D18 D(3,4,5,7) -133.1391 -146.0334 -117.9557 estimate D2E/DX2 ! ! D19 D(3,4,5,11) 112.423 104.5072 119.646 estimate D2E/DX2 ! ! D20 D(6,4,5,1) 133.164 146.0917 118.0134 estimate D2E/DX2 ! ! D21 D(6,4,5,7) 0.0121 0.0324 0.0424 estimate D2E/DX2 ! ! D22 D(6,4,5,11) -114.4259 -109.4269 -122.3559 estimate D2E/DX2 ! ! D23 D(12,4,5,1) -112.3794 -104.4684 -119.6115 estimate D2E/DX2 ! ! D24 D(12,4,5,7) 114.4687 109.4723 122.4174 estimate D2E/DX2 ! ! D25 D(12,4,5,11) 0.0307 0.0129 0.0191 estimate D2E/DX2 ! ! D26 D(3,4,12,13) -170.8858 -171.1645 -170.6549 estimate D2E/DX2 ! ! D27 D(3,4,12,16) 74.6994 82.4219 66.5358 estimate D2E/DX2 ! ! D28 D(3,4,12,21) -44.1007 -29.4507 -55.047 estimate D2E/DX2 ! ! D29 D(5,4,12,13) -63.0393 -71.6208 -55.1477 estimate D2E/DX2 ! ! D30 D(5,4,12,16) -177.4541 -178.0343 -177.957 estimate D2E/DX2 ! ! D31 D(5,4,12,21) 63.7459 70.0931 60.4603 estimate D2E/DX2 ! ! D32 D(6,4,12,13) 50.6812 37.9579 68.9942 estimate D2E/DX2 ! ! D33 D(6,4,12,16) -63.7336 -68.4556 -53.8151 estimate D2E/DX2 ! ! D34 D(6,4,12,21) 177.4664 179.6718 -175.3979 estimate D2E/DX2 ! ! D35 D(1,5,11,10) 170.9552 171.332 170.6291 estimate D2E/DX2 ! ! D36 D(1,5,11,15) -74.3166 -81.7428 -66.5548 estimate D2E/DX2 ! ! D37 D(1,5,11,18) 44.9162 30.8416 55.0241 estimate D2E/DX2 ! ! D38 D(4,5,11,10) 62.6684 71.0603 55.1201 estimate D2E/DX2 ! ! D39 D(4,5,11,15) 177.3966 177.9855 177.9362 estimate D2E/DX2 ! ! D40 D(4,5,11,18) -63.3706 -69.4301 -60.4848 estimate D2E/DX2 ! ! D41 D(7,5,11,10) -51.5037 -39.3367 -69.0271 estimate D2E/DX2 ! ! D42 D(7,5,11,15) 63.2245 67.5885 53.789 estimate D2E/DX2 ! ! D43 D(7,5,11,18) -177.5427 -179.8271 175.368 estimate D2E/DX2 ! ! D44 D(13,10,11,5) -64.9423 -71.1448 -58.1931 estimate D2E/DX2 ! ! D45 D(13,10,11,15) -179.0167 -179.5238 -179.0107 estimate D2E/DX2 ! ! D46 D(13,10,11,18) 51.704 45.8064 58.1385 estimate D2E/DX2 ! ! D47 D(14,10,11,5) 118.3572 114.5204 122.5258 estimate D2E/DX2 ! ! D48 D(14,10,11,15) 4.2828 6.1413 1.7082 estimate D2E/DX2 ! ! D49 D(14,10,11,18) -124.9966 -128.5284 -121.1427 estimate D2E/DX2 ! ! D50 D(11,10,13,12) -0.0139 0.0058 0.0057 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -176.3918 -173.3413 -179.2521 estimate D2E/DX2 ! ! D52 D(14,10,13,12) 176.3692 173.3491 179.2606 estimate D2E/DX2 ! ! D53 D(14,10,13,17) -0.0087 0.002 0.0028 estimate D2E/DX2 ! ! D54 D(5,11,18,19) -60.7569 -57.5528 -62.2386 estimate D2E/DX2 ! ! D55 D(5,11,18,20) -175.9924 -171.2041 -179.4099 estimate D2E/DX2 ! ! D56 D(5,11,18,21) 64.0208 69.9889 60.1883 estimate D2E/DX2 ! ! D57 D(10,11,18,19) -175.5287 -173.5482 -177.2928 estimate D2E/DX2 ! ! D58 D(10,11,18,20) 69.2358 72.8006 65.5359 estimate D2E/DX2 ! ! D59 D(10,11,18,21) -50.7511 -46.0065 -54.866 estimate D2E/DX2 ! ! D60 D(15,11,18,19) 56.2838 53.0659 58.6309 estimate D2E/DX2 ! ! D61 D(15,11,18,20) -58.9517 -60.5853 -58.5404 estimate D2E/DX2 ! ! D62 D(15,11,18,21) -178.9386 -179.3924 -178.9422 estimate D2E/DX2 ! ! D63 D(4,12,13,10) 66.47 74.3867 58.1913 estimate D2E/DX2 ! ! D64 D(4,12,13,17) -116.8342 -111.2753 -122.5247 estimate D2E/DX2 ! ! D65 D(16,12,13,10) 179.002 179.51 178.9967 estimate D2E/DX2 ! ! D66 D(16,12,13,17) -4.3022 -6.1519 -1.7193 estimate D2E/DX2 ! ! D67 D(21,12,13,10) -51.6528 -45.8145 -58.1457 estimate D2E/DX2 ! ! D68 D(21,12,13,17) 125.0431 128.5235 121.1382 estimate D2E/DX2 ! ! D69 D(4,12,21,18) -65.5839 -73.238 -60.1953 estimate D2E/DX2 ! ! D70 D(4,12,21,22) 59.1999 54.3021 62.2339 estimate D2E/DX2 ! ! D71 D(4,12,21,23) 174.4371 167.9574 179.4096 estimate D2E/DX2 ! ! D72 D(13,12,21,18) 50.6847 46.0018 54.8562 estimate D2E/DX2 ! ! D73 D(13,12,21,22) 175.4685 173.5419 177.2855 estimate D2E/DX2 ! ! D74 D(13,12,21,23) -69.2942 -72.8028 -65.5388 estimate D2E/DX2 ! ! D75 D(16,12,21,18) 178.932 179.3927 178.9376 estimate D2E/DX2 ! ! D76 D(16,12,21,22) -56.2842 -53.0672 -58.6331 estimate D2E/DX2 ! ! D77 D(16,12,21,23) 58.953 60.5881 58.5425 estimate D2E/DX2 ! ! D78 D(11,18,21,12) 0.0254 0.0046 0.008 estimate D2E/DX2 ! ! D79 D(11,18,21,22) -120.6633 -119.4835 -121.7983 estimate D2E/DX2 ! ! D80 D(11,18,21,23) 117.1927 114.522 119.3132 estimate D2E/DX2 ! ! D81 D(19,18,21,12) 120.6889 119.4881 121.8086 estimate D2E/DX2 ! ! D82 D(19,18,21,22) 0.0002 0.0001 0.0024 estimate D2E/DX2 ! ! D83 D(19,18,21,23) -122.1437 -125.9945 -118.8862 estimate D2E/DX2 ! ! D84 D(20,18,21,12) -117.1658 -114.518 -119.3052 estimate D2E/DX2 ! ! D85 D(20,18,21,22) 122.1455 125.994 118.8886 estimate D2E/DX2 ! ! D86 D(20,18,21,23) 0.0015 -0.0006 0.0 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 1.669696 -1.039838 -0.267304 2 8 0 2.443208 0.025004 -0.096646 3 6 0 1.658433 1.082283 -0.260956 4 6 0 0.406984 0.783131 -1.060702 5 6 0 0.414880 -0.750222 -1.065729 6 1 0 0.214128 1.091931 -2.078431 7 1 0 0.225368 -1.053967 -2.085635 8 8 0 2.105954 2.133902 0.068374 9 8 0 2.128640 -2.088400 0.056013 10 6 0 -2.241047 -0.802866 -0.810579 11 6 0 -1.056129 -1.345992 -0.033236 12 6 0 -1.069980 1.299056 -0.023222 13 6 0 -2.249047 0.748999 -0.804862 14 1 0 -2.967999 -1.468016 -1.230967 15 1 0 -1.076700 -2.424758 -0.075446 16 1 0 -1.101517 2.377833 -0.057707 17 1 0 -2.982839 1.409604 -1.220517 18 6 0 -0.790796 -0.839062 1.429675 19 1 0 0.135903 -1.285342 1.769492 20 1 0 -1.588465 -1.234397 2.043584 21 6 0 -0.798899 0.783499 1.435727 22 1 0 0.123396 1.236272 1.778925 23 1 0 -1.600439 1.166247 2.052562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.327152 0.000000 3 C 2.122160 1.326917 0.000000 4 C 2.355236 2.377050 1.514995 0.000000 5 C 1.515229 2.377858 2.356302 1.533382 0.000000 6 H 3.153300 3.167745 2.321493 1.080891 2.111729 7 H 2.322199 3.168449 3.153838 2.111492 1.080919 8 O 3.221122 2.142061 1.189384 2.446608 3.530452 9 O 1.189389 2.142133 3.220993 3.529425 2.446630 10 C 3.955402 4.810126 4.365984 3.096775 2.668674 11 C 2.752933 3.758858 3.649278 2.780208 1.893371 12 C 3.610516 3.737793 2.747316 1.877223 2.737000 13 C 4.341134 4.800312 3.959206 2.668543 3.067934 14 H 4.756069 5.726862 5.371110 4.060439 3.462138 15 H 3.081802 4.288535 4.451371 3.669142 2.451436 16 H 4.405000 4.254691 3.055664 2.413431 3.619433 17 H 5.343637 5.711584 4.750716 3.450929 4.029057 18 C 2.995675 3.679001 3.542389 3.204398 2.772830 19 H 2.561509 3.243938 3.470802 3.515973 2.898733 20 H 3.999209 4.735089 4.606545 4.205809 3.730368 21 C 3.509819 3.665343 3.001080 2.772420 3.175348 22 H 3.429107 3.219700 2.557571 2.889506 3.481835 23 H 4.576283 4.719387 3.997457 3.724102 4.178289 6 7 8 9 10 6 H 0.000000 7 H 2.145939 0.000000 8 O 3.045239 4.282390 0.000000 9 O 4.282023 3.046171 4.222381 0.000000 10 C 3.350461 2.787834 5.319171 4.636565 0.000000 11 C 3.426347 2.437183 4.703058 3.271374 1.517655 12 C 2.432225 3.386472 3.285104 4.659647 2.531680 13 C 2.794067 3.318703 4.652583 5.287351 1.551897 14 H 4.171026 3.331589 6.356657 5.293101 1.071266 15 H 4.247975 2.759585 5.561596 3.225619 2.127594 16 H 2.732726 4.201233 3.219203 5.513082 3.461530 17 H 3.325286 4.136447 5.299213 6.323984 2.369247 18 C 4.128609 3.665539 4.368388 3.459898 2.668946 19 H 4.523722 3.863100 4.297224 2.748074 3.541107 20 H 5.064796 4.513646 5.375465 4.300771 2.959447 21 C 3.670240 4.101877 3.483017 4.326880 3.105195 22 H 3.861123 4.493375 2.768079 4.247690 4.056378 23 H 4.512569 5.038610 4.314012 5.337130 3.533463 11 12 13 14 15 11 C 0.000000 12 C 2.645104 0.000000 13 C 2.531294 1.517802 0.000000 14 H 2.259357 3.566204 2.369307 0.000000 15 H 1.079787 3.724187 3.461095 2.414041 0.000000 16 H 3.724182 1.079788 2.127948 4.432928 4.802688 17 H 3.565832 2.259373 1.071269 2.877677 4.432481 18 C 1.570823 2.600077 3.105091 3.494969 2.204895 19 H 2.162047 3.368544 4.056332 4.320918 2.484446 20 H 2.146862 3.310423 3.533253 3.560952 2.483778 21 C 2.599760 1.570928 2.669150 4.109206 3.557208 22 H 3.367981 2.162365 3.541452 5.092087 4.275753 23 H 3.310312 2.146602 2.959672 4.426186 4.206904 16 17 18 19 20 16 H 0.000000 17 H 2.414325 0.000000 18 C 3.557705 4.109144 0.000000 19 H 4.276530 5.092096 1.083242 0.000000 20 H 4.207225 4.425989 1.081412 1.746759 0.000000 21 C 2.205407 3.495316 1.622593 2.294637 2.250513 22 H 2.485315 4.321504 2.294501 2.521663 3.017402 23 H 2.483968 3.561362 2.250505 3.017499 2.400690 21 22 23 21 C 0.000000 22 H 1.083243 0.000000 23 H 1.081410 1.746822 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447118 1.074100 -0.189840 2 8 0 -2.246696 0.029112 -0.016610 3 6 0 -1.488085 -1.047629 -0.177387 4 6 0 -0.229207 -0.781673 -0.977201 5 6 0 -0.199364 0.751389 -0.986638 6 1 0 -0.043439 -1.098063 -1.993917 7 1 0 -0.001864 1.047432 -2.007294 8 8 0 -1.961533 -2.086962 0.154682 9 8 0 -1.880300 2.134567 0.130174 10 6 0 2.456911 0.739400 -0.729968 11 6 0 1.285284 1.313762 0.045065 12 6 0 1.234034 -1.330787 0.062688 13 6 0 2.426717 -0.812169 -0.719788 14 1 0 3.200247 1.385243 -1.151809 15 1 0 1.332419 2.391568 -0.000233 16 1 0 1.239033 -2.410108 0.031323 17 1 0 3.144262 -1.491828 -1.133080 18 6 0 1.006739 0.817741 1.509258 19 1 0 0.091113 1.287669 1.847208 20 1 0 1.813552 1.195099 2.122531 21 6 0 0.974907 -0.804504 1.519978 22 1 0 0.041557 -1.233451 1.863895 23 1 0 1.766440 -1.205076 2.138415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2658117 0.8356780 0.6599653 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.1277957928 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.559455164 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.54829 -20.46463 -20.46384 -11.34940 -11.34835 Alpha occ. eigenvalues -- -11.23775 -11.23646 -11.23360 -11.23315 -11.22920 Alpha occ. eigenvalues -- -11.22861 -11.20387 -11.20353 -1.56547 -1.44161 Alpha occ. eigenvalues -- -1.39171 -1.15290 -1.08181 -1.02789 -1.00929 Alpha occ. eigenvalues -- -0.93387 -0.86916 -0.85942 -0.83402 -0.80347 Alpha occ. eigenvalues -- -0.72169 -0.71519 -0.70047 -0.68029 -0.66426 Alpha occ. eigenvalues -- -0.64891 -0.61155 -0.60639 -0.58837 -0.57973 Alpha occ. eigenvalues -- -0.56816 -0.56107 -0.55179 -0.52333 -0.50642 Alpha occ. eigenvalues -- -0.49361 -0.47701 -0.45478 -0.44604 -0.44063 Alpha occ. eigenvalues -- -0.39230 -0.33014 Alpha virt. eigenvalues -- 0.08942 0.12116 0.15918 0.21531 0.25207 Alpha virt. eigenvalues -- 0.28015 0.29088 0.29617 0.31134 0.31235 Alpha virt. eigenvalues -- 0.31846 0.32314 0.33601 0.35712 0.37594 Alpha virt. eigenvalues -- 0.37928 0.38834 0.39338 0.40216 0.40752 Alpha virt. eigenvalues -- 0.44050 0.50058 0.50525 0.56428 0.58168 Alpha virt. eigenvalues -- 0.59114 0.65176 0.70175 0.81004 0.87268 Alpha virt. eigenvalues -- 0.92252 0.92629 0.95084 0.96695 0.96905 Alpha virt. eigenvalues -- 0.98398 0.99024 1.00418 1.02061 1.03929 Alpha virt. eigenvalues -- 1.04426 1.06732 1.07128 1.10071 1.10268 Alpha virt. eigenvalues -- 1.13053 1.14366 1.16781 1.18380 1.19115 Alpha virt. eigenvalues -- 1.22867 1.24242 1.27352 1.28064 1.30232 Alpha virt. eigenvalues -- 1.31498 1.32708 1.33306 1.36825 1.37282 Alpha virt. eigenvalues -- 1.39122 1.39267 1.41412 1.44927 1.56916 Alpha virt. eigenvalues -- 1.57851 1.61111 1.64249 1.77161 1.81497 Alpha virt. eigenvalues -- 1.84201 1.88611 1.89558 1.96163 1.97001 Alpha virt. eigenvalues -- 1.98292 1.98991 2.01664 2.03252 2.10453 Alpha virt. eigenvalues -- 2.12235 2.20656 2.44301 2.47541 2.52841 Alpha virt. eigenvalues -- 2.59305 3.37046 3.60685 3.65487 3.94997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.502597 0.173368 -0.118551 -0.074440 0.114869 0.003652 2 O 0.173368 8.667314 0.173934 -0.096255 -0.096226 0.000460 3 C -0.118551 0.173934 4.499372 0.113111 -0.072787 -0.019367 4 C -0.074440 -0.096255 0.113111 6.001111 0.071189 0.403075 5 C 0.114869 -0.096226 -0.072787 0.071189 5.984990 -0.051420 6 H 0.003652 0.000460 -0.019367 0.403075 -0.051420 0.392924 7 H -0.019251 0.000459 0.003658 -0.051949 0.402288 -0.002567 8 O -0.003092 -0.069023 0.572030 -0.080817 0.002713 -0.001182 9 O 0.570960 -0.069028 -0.003063 0.002703 -0.080609 -0.000016 10 C 0.001367 -0.000016 0.000144 -0.007783 -0.062578 0.000489 11 C -0.025395 0.000739 0.003734 -0.025162 0.233750 0.001913 12 C 0.004299 0.000764 -0.025732 0.228935 -0.030522 -0.012618 13 C 0.000168 -0.000018 0.001377 -0.062557 -0.009043 -0.000445 14 H -0.000015 0.000000 0.000001 0.000025 0.001310 0.000002 15 H 0.000307 0.000012 -0.000040 0.001000 -0.018984 -0.000021 16 H -0.000052 0.000013 0.000330 -0.022075 0.001259 -0.000346 17 H 0.000001 0.000000 -0.000015 0.001313 0.000029 -0.000023 18 C -0.011188 -0.000037 0.002330 -0.003105 -0.045858 -0.000027 19 H 0.005483 -0.000497 -0.000250 0.000594 -0.004003 -0.000006 20 H -0.000077 0.000001 0.000008 -0.000065 0.002339 0.000001 21 C 0.002416 0.000007 -0.010565 -0.045782 -0.003757 0.000587 22 H -0.000259 -0.000521 0.005321 -0.003877 0.000656 0.000045 23 H 0.000007 0.000001 -0.000087 0.002343 -0.000063 -0.000009 7 8 9 10 11 12 1 C -0.019251 -0.003092 0.570960 0.001367 -0.025395 0.004299 2 O 0.000459 -0.069023 -0.069028 -0.000016 0.000739 0.000764 3 C 0.003658 0.572030 -0.003063 0.000144 0.003734 -0.025732 4 C -0.051949 -0.080817 0.002703 -0.007783 -0.025162 0.228935 5 C 0.402288 0.002713 -0.080609 -0.062578 0.233750 -0.030522 6 H -0.002567 -0.001182 -0.000016 0.000489 0.001913 -0.012618 7 H 0.394852 -0.000015 -0.001179 -0.000467 -0.012931 0.002124 8 O -0.000015 8.146071 -0.000006 0.000000 -0.000008 0.000915 9 O -0.001179 -0.000006 8.147625 0.000008 0.001001 -0.000009 10 C -0.000467 0.000000 0.000008 5.280215 0.297055 -0.085556 11 C -0.012931 -0.000008 0.001001 0.297055 5.444677 -0.051561 12 C 0.002124 0.000915 -0.000009 -0.085556 -0.051561 5.452318 13 C 0.000603 0.000007 0.000000 0.516486 -0.085305 0.299353 14 H -0.000031 0.000000 0.000000 0.392820 -0.035175 0.001267 15 H -0.000244 0.000000 0.000722 -0.044569 0.393395 -0.000001 16 H -0.000027 0.000780 0.000000 0.002868 0.000014 0.393089 17 H 0.000001 0.000000 0.000000 -0.018657 0.001269 -0.035150 18 C 0.000581 0.000025 -0.002261 -0.060316 0.248230 -0.058635 19 H 0.000044 0.000003 0.003614 0.002915 -0.044579 0.002329 20 H -0.000009 0.000000 -0.000006 -0.000152 -0.046749 0.002481 21 C -0.000017 -0.002107 0.000023 0.001598 -0.058412 0.248697 22 H -0.000007 0.003249 0.000003 -0.000114 0.002325 -0.044655 23 H 0.000001 -0.000006 0.000000 0.000694 0.002473 -0.046520 13 14 15 16 17 18 1 C 0.000168 -0.000015 0.000307 -0.000052 0.000001 -0.011188 2 O -0.000018 0.000000 0.000012 0.000013 0.000000 -0.000037 3 C 0.001377 0.000001 -0.000040 0.000330 -0.000015 0.002330 4 C -0.062557 0.000025 0.001000 -0.022075 0.001313 -0.003105 5 C -0.009043 0.001310 -0.018984 0.001259 0.000029 -0.045858 6 H -0.000445 0.000002 -0.000021 -0.000346 -0.000023 -0.000027 7 H 0.000603 -0.000031 -0.000244 -0.000027 0.000001 0.000581 8 O 0.000007 0.000000 0.000000 0.000780 0.000000 0.000025 9 O 0.000000 0.000000 0.000722 0.000000 0.000000 -0.002261 10 C 0.516486 0.392820 -0.044569 0.002868 -0.018657 -0.060316 11 C -0.085305 -0.035175 0.393395 0.000014 0.001269 0.248230 12 C 0.299353 0.001267 -0.000001 0.393089 -0.035150 -0.058635 13 C 5.277855 -0.018546 0.002861 -0.044122 0.393095 0.001537 14 H -0.018546 0.410702 -0.001404 -0.000018 0.000080 0.001081 15 H 0.002861 -0.001404 0.454655 0.000002 -0.000018 -0.036446 16 H -0.044122 -0.000018 0.000002 0.456223 -0.001453 0.002401 17 H 0.393095 0.000080 -0.000018 -0.001453 0.410603 -0.000015 18 C 0.001537 0.001081 -0.036446 0.002401 -0.000015 5.431353 19 H -0.000113 -0.000018 -0.000951 -0.000030 0.000000 0.375496 20 H 0.000714 0.000036 -0.000828 -0.000032 0.000000 0.386861 21 C -0.060079 -0.000016 0.002388 -0.036254 0.001081 0.253699 22 H 0.002892 0.000000 -0.000029 -0.000861 -0.000017 -0.029277 23 H -0.000074 0.000000 -0.000033 -0.000983 0.000033 -0.032019 19 20 21 22 23 1 C 0.005483 -0.000077 0.002416 -0.000259 0.000007 2 O -0.000497 0.000001 0.000007 -0.000521 0.000001 3 C -0.000250 0.000008 -0.010565 0.005321 -0.000087 4 C 0.000594 -0.000065 -0.045782 -0.003877 0.002343 5 C -0.004003 0.002339 -0.003757 0.000656 -0.000063 6 H -0.000006 0.000001 0.000587 0.000045 -0.000009 7 H 0.000044 -0.000009 -0.000017 -0.000007 0.000001 8 O 0.000003 0.000000 -0.002107 0.003249 -0.000006 9 O 0.003614 -0.000006 0.000023 0.000003 0.000000 10 C 0.002915 -0.000152 0.001598 -0.000114 0.000694 11 C -0.044579 -0.046749 -0.058412 0.002325 0.002473 12 C 0.002329 0.002481 0.248697 -0.044655 -0.046520 13 C -0.000113 0.000714 -0.060079 0.002892 -0.000074 14 H -0.000018 0.000036 -0.000016 0.000000 0.000000 15 H -0.000951 -0.000828 0.002388 -0.000029 -0.000033 16 H -0.000030 -0.000032 -0.036254 -0.000861 -0.000983 17 H 0.000000 0.000000 0.001081 -0.000017 0.000033 18 C 0.375496 0.386861 0.253699 -0.029277 -0.032019 19 H 0.465884 -0.022914 -0.029190 -0.001299 0.001155 20 H -0.022914 0.468702 -0.032058 0.001169 -0.002757 21 C -0.029190 -0.032058 5.429172 0.375841 0.387255 22 H -0.001299 0.001169 0.375841 0.466921 -0.022801 23 H 0.001155 -0.002757 0.387255 -0.022801 0.467019 Mulliken charges: 1 1 C 0.872826 2 O -0.685450 3 C 0.875107 4 C -0.351533 5 C -0.339542 6 H 0.284898 7 H 0.284080 8 O -0.569536 9 O -0.570484 10 C -0.216453 11 C -0.245299 12 C -0.245612 13 C -0.216647 14 H 0.247899 15 H 0.248227 16 H 0.249274 17 H 0.247843 18 C -0.424409 19 H 0.246334 20 H 0.243335 21 C -0.424526 22 H 0.245296 23 H 0.244370 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.872826 2 O -0.685450 3 C 0.875107 4 C -0.066635 5 C -0.055462 8 O -0.569536 9 O -0.570484 10 C 0.031447 11 C 0.002928 12 C 0.003662 13 C 0.031196 18 C 0.065260 21 C 0.065140 Electronic spatial extent (au): = 1904.3114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.1724 Y= -0.0952 Z= -1.6755 Tot= 6.3964 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.4683 YY= -85.1180 ZZ= -70.4821 XY= 0.0888 XZ= 2.1599 YZ= 0.1269 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7788 YY= -4.4285 ZZ= 10.2073 XY= 0.0888 XZ= 2.1599 YZ= 0.1269 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.7450 YYY= -1.1941 ZZZ= -0.4147 XYY= 34.2420 XXY= 1.2239 XXZ= -11.2617 XZZ= -8.2144 YZZ= 0.0420 YYZ= -4.7473 XYZ= -0.2049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1330.8424 YYYY= -818.4666 ZZZZ= -404.3275 XXXY= -0.5909 XXXZ= -14.7327 YYYX= 0.4725 YYYZ= 0.6568 ZZZX= 6.9035 ZZZY= -0.1565 XXYY= -368.4428 XXZZ= -269.2858 YYZZ= -184.8694 XXYZ= 0.5136 YYXZ= 2.3042 ZZXY= 0.0896 N-N= 8.161277957928D+02 E-N=-3.048385318313D+03 KE= 6.034376324523D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017911905 -0.096360739 -0.047478042 2 8 -0.009048594 -0.000053299 0.016083912 3 6 0.016485961 0.096491790 -0.045802774 4 6 -0.067401067 -0.024383033 0.057298388 5 6 -0.063342457 0.016191692 0.055226833 6 1 0.015906220 0.024079747 0.011846046 7 1 0.016955482 -0.024015350 0.011439473 8 8 -0.015745646 0.025399139 0.010553762 9 8 -0.015307236 -0.025688201 0.010783757 10 6 0.016947455 0.156132921 0.032071335 11 6 0.034339774 0.015103935 -0.047537405 12 6 0.035099585 -0.007113780 -0.048205827 13 6 0.018780001 -0.155973851 0.030302534 14 1 -0.000026562 0.006609964 -0.005284445 15 1 0.009946202 -0.000111910 0.000757986 16 1 0.007597130 0.000497901 0.002374851 17 1 0.000098949 -0.006563136 -0.005244704 18 6 -0.009152571 0.023900318 -0.022502754 19 1 -0.000204038 0.005981543 0.000995213 20 1 -0.000716123 0.004396215 0.002299317 21 6 -0.008402756 -0.024161077 -0.023227765 22 1 -0.000111124 -0.005972645 0.001182256 23 1 -0.000610490 -0.004388144 0.002068051 ------------------------------------------------------------------- Cartesian Forces: Max 0.156132921 RMS 0.039001777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.146500326 RMS 0.019452473 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 --- 0.00313 0.00370 0.00453 0.00564 0.00990 Eigenvalues --- 0.01052 0.01235 0.01951 0.02894 0.02944 Eigenvalues --- 0.03257 0.03293 0.03943 0.04008 0.04505 Eigenvalues --- 0.04836 0.04907 0.05005 0.05360 0.05958 Eigenvalues --- 0.06022 0.06380 0.07125 0.07449 0.07741 Eigenvalues --- 0.07815 0.09141 0.09312 0.09496 0.09845 Eigenvalues --- 0.11364 0.12217 0.12887 0.14616 0.15946 Eigenvalues --- 0.15955 0.19337 0.20769 0.21492 0.22981 Eigenvalues --- 0.24500 0.24563 0.24681 0.25603 0.26621 Eigenvalues --- 0.28165 0.29047 0.30281 0.30750 0.35605 Eigenvalues --- 0.35605 0.35824 0.35824 0.35884 0.35887 Eigenvalues --- 0.36020 0.36020 0.37070 0.37071 0.53786 Eigenvalues --- 0.56945 1.10341 1.103431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D83 D86 D82 D85 D81 1 0.19706 0.19695 0.19670 0.19659 0.18803 D84 D80 D79 D78 D50 1 0.18791 0.18789 0.18753 0.17885 0.13293 QST in optimization variable space. Eigenvectors 1 and 29 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06852 -0.06852 -0.16151 0.09496 2 R2 0.00010 -0.00010 -0.00022 0.00370 3 R3 0.00000 0.00000 0.00374 0.00453 4 R4 0.06875 -0.06875 0.00005 0.00564 5 R5 0.00018 -0.00018 -0.00806 0.00990 6 R6 0.00000 0.00000 0.00005 0.01052 7 R7 0.00188 -0.00188 -0.00016 0.01235 8 R8 0.00000 0.00000 -0.00129 0.01951 9 R9 -0.36643 0.36643 0.00049 0.02894 10 R10 0.00000 0.00000 0.00847 0.02944 11 R11 -0.38480 0.38480 0.00089 0.03257 12 R12 -0.00045 0.00045 -0.00006 0.03293 13 R13 -0.26048 0.26048 -0.00017 0.03943 14 R14 0.00000 0.00000 -0.00983 0.04008 15 R15 0.00000 0.00000 0.00004 0.04505 16 R16 -0.02349 0.02349 0.00013 0.04836 17 R17 -0.00040 0.00040 0.00354 0.04907 18 R18 0.00000 0.00000 -0.00078 0.05005 19 R19 -0.02347 0.02347 0.00909 0.05360 20 R20 0.00000 0.00000 0.00020 0.05958 21 R21 0.00000 0.00000 0.00239 0.06022 22 R22 0.00000 0.00000 0.00892 0.06380 23 R23 -0.08014 0.08014 0.00036 0.07125 24 R24 0.00000 0.00000 -0.00005 0.07449 25 R25 0.00000 0.00000 -0.00222 0.07741 26 A1 -0.03730 0.03730 0.00000 0.07815 27 A2 0.05677 -0.05677 -0.00060 0.09141 28 A3 0.00019 -0.00019 0.00100 0.09312 29 A4 0.08725 -0.08725 0.00033 0.00313 30 A5 -0.03730 0.03730 -0.02168 0.09845 31 A6 0.05678 -0.05678 -0.01719 0.11364 32 A7 0.00014 -0.00014 -0.00569 0.12217 33 A8 0.04251 -0.04251 -0.00107 0.12887 34 A9 -0.16354 0.16354 -0.00157 0.14616 35 A10 0.04499 -0.04499 0.00568 0.15946 36 A11 0.03845 -0.03845 0.00013 0.15955 37 A12 0.04055 -0.04055 0.00082 0.19337 38 A13 0.02692 -0.02692 -0.03659 0.20769 39 A14 0.04267 -0.04267 -0.00451 0.21492 40 A15 -0.16380 0.16380 -0.05585 0.22981 41 A16 0.04818 -0.04818 0.02504 0.24500 42 A17 0.03840 -0.03840 0.00031 0.24563 43 A18 0.02274 -0.02274 0.00021 0.24681 44 A19 0.03246 -0.03246 -0.00080 0.25603 45 A20 0.04789 -0.04789 -0.02171 0.26621 46 A21 0.00017 -0.00017 -0.00017 0.28165 47 A22 -0.04641 0.04641 -0.00003 0.29047 48 A23 0.04077 -0.04077 -0.00876 0.30281 49 A24 0.02296 -0.02296 -0.00723 0.30750 50 A25 0.03479 -0.03479 -0.00111 0.35605 51 A26 0.04921 -0.04921 -0.00116 0.35605 52 A27 -0.14687 0.14687 0.00011 0.35824 53 A28 0.01509 -0.01509 0.00004 0.35824 54 A29 0.03500 -0.03500 -0.00351 0.35884 55 A30 0.04047 -0.04047 -0.00356 0.35887 56 A31 0.02828 -0.02828 0.00010 0.36020 57 A32 0.04934 -0.04934 -0.00005 0.36020 58 A33 -0.14689 0.14689 -0.00104 0.37070 59 A34 0.01501 -0.01501 -0.00101 0.37071 60 A35 0.04794 -0.04794 0.03762 0.53786 61 A36 -0.04643 0.04643 0.00049 0.56945 62 A37 0.00014 -0.00014 0.00984 1.10341 63 A38 0.02129 -0.02129 0.00973 1.10343 64 A39 0.01633 -0.01633 0.000001000.00000 65 A40 0.01621 -0.01621 0.000001000.00000 66 A41 -0.00007 0.00007 0.000001000.00000 67 A42 -0.04130 0.04130 0.000001000.00000 68 A43 -0.00785 0.00785 0.000001000.00000 69 A44 0.01622 -0.01622 0.000001000.00000 70 A45 0.02124 -0.02124 0.000001000.00000 71 A46 0.01637 -0.01637 0.000001000.00000 72 A47 -0.04125 0.04125 0.000001000.00000 73 A48 -0.00790 0.00790 0.000001000.00000 74 A49 -0.00006 0.00006 0.000001000.00000 75 D1 -0.22545 0.22545 0.000001000.00000 76 D2 -0.11783 0.11783 0.000001000.00000 77 D3 0.14315 -0.14315 0.000001000.00000 78 D4 0.13120 -0.13120 0.000001000.00000 79 D5 0.08348 -0.08348 0.000001000.00000 80 D6 0.01284 -0.01284 0.000001000.00000 81 D7 0.00089 -0.00089 0.000001000.00000 82 D8 -0.04683 0.04683 0.000001000.00000 83 D9 0.22533 -0.22533 0.000001000.00000 84 D10 0.11787 -0.11787 0.000001000.00000 85 D11 -0.14315 0.14315 0.000001000.00000 86 D12 -0.13096 0.13096 0.000001000.00000 87 D13 -0.06537 0.06537 0.000001000.00000 88 D14 -0.01300 0.01300 0.000001000.00000 89 D15 -0.00081 0.00081 0.000001000.00000 90 D16 0.06478 -0.06478 0.000001000.00000 91 D17 0.00001 -0.00001 0.000001000.00000 92 D18 0.14672 -0.14672 0.000001000.00000 93 D19 0.07973 -0.07973 0.000001000.00000 94 D20 -0.14648 0.14648 0.000001000.00000 95 D21 0.00022 -0.00022 0.000001000.00000 96 D22 -0.06677 0.06677 0.000001000.00000 97 D23 -0.07977 0.07977 0.000001000.00000 98 D24 0.06694 -0.06694 0.000001000.00000 99 D25 -0.00005 0.00005 0.000001000.00000 100 D26 0.00223 -0.00223 0.000001000.00000 101 D27 -0.08325 0.08325 0.000001000.00000 102 D28 -0.13501 0.13501 0.000001000.00000 103 D29 0.08598 -0.08598 0.000001000.00000 104 D30 0.00050 -0.00050 0.000001000.00000 105 D31 -0.05126 0.05126 0.000001000.00000 106 D32 0.16154 -0.16154 0.000001000.00000 107 D33 0.07607 -0.07607 0.000001000.00000 108 D34 0.02430 -0.02430 0.000001000.00000 109 D35 -0.00328 0.00328 0.000001000.00000 110 D36 0.07954 -0.07954 0.000001000.00000 111 D37 0.12732 -0.12732 0.000001000.00000 112 D38 -0.08308 0.08308 0.000001000.00000 113 D39 -0.00026 0.00026 0.000001000.00000 114 D40 0.04752 -0.04752 0.000001000.00000 115 D41 -0.15426 0.15426 0.000001000.00000 116 D42 -0.07144 0.07144 0.000001000.00000 117 D43 -0.02366 0.02366 0.000001000.00000 118 D44 0.06824 -0.06824 0.000001000.00000 119 D45 0.00379 -0.00379 0.000001000.00000 120 D46 0.06474 -0.06474 0.000001000.00000 121 D47 0.04188 -0.04188 0.000001000.00000 122 D48 -0.02257 0.02257 0.000001000.00000 123 D49 0.03839 -0.03839 0.000001000.00000 124 D50 0.00000 0.00000 0.000001000.00000 125 D51 -0.03118 0.03118 0.000001000.00000 126 D52 0.03121 -0.03121 0.000001000.00000 127 D53 0.00004 -0.00004 0.000001000.00000 128 D54 -0.02572 0.02572 0.000001000.00000 129 D55 -0.04392 0.04392 0.000001000.00000 130 D56 -0.05270 0.05270 0.000001000.00000 131 D57 -0.01977 0.01977 0.000001000.00000 132 D58 -0.03797 0.03797 0.000001000.00000 133 D59 -0.04675 0.04675 0.000001000.00000 134 D60 0.02974 -0.02974 0.000001000.00000 135 D61 0.01154 -0.01154 0.000001000.00000 136 D62 0.00276 -0.00276 0.000001000.00000 137 D63 -0.08505 0.08505 0.000001000.00000 138 D64 -0.05873 0.05873 0.000001000.00000 139 D65 -0.00366 0.00366 0.000001000.00000 140 D66 0.02265 -0.02265 0.000001000.00000 141 D67 -0.06482 0.06482 0.000001000.00000 142 D68 -0.03851 0.03851 0.000001000.00000 143 D69 0.06942 -0.06942 0.000001000.00000 144 D70 0.04248 -0.04248 0.000001000.00000 145 D71 0.06068 -0.06068 0.000001000.00000 146 D72 0.04687 -0.04687 0.000001000.00000 147 D73 0.01993 -0.01993 0.000001000.00000 148 D74 0.03813 -0.03813 0.000001000.00000 149 D75 -0.00279 0.00279 0.000001000.00000 150 D76 -0.02973 0.02973 0.000001000.00000 151 D77 -0.01153 0.01153 0.000001000.00000 152 D78 -0.00003 0.00003 0.000001000.00000 153 D79 -0.01162 0.01162 0.000001000.00000 154 D80 0.02524 -0.02524 0.000001000.00000 155 D81 0.01160 -0.01160 0.000001000.00000 156 D82 0.00001 -0.00001 0.000001000.00000 157 D83 0.03686 -0.03686 0.000001000.00000 158 D84 -0.02527 0.02527 0.000001000.00000 159 D85 -0.03686 0.03686 0.000001000.00000 160 D86 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=2.158218715D-01 Lambda=-3.61821809D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.363 Iteration 1 RMS(Cart)= 0.03461818 RMS(Int)= 0.00137724 Iteration 2 RMS(Cart)= 0.00146156 RMS(Int)= 0.00062670 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00062670 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50795 0.06234 0.00000 -0.01580 -0.01626 2.49170 R2 2.86337 -0.00915 0.00000 -0.00577 -0.00570 2.85767 R3 2.24762 0.01967 0.00000 0.00314 0.00314 2.25076 R4 2.50751 0.06287 0.00000 -0.01576 -0.01617 2.49134 R5 2.86293 -0.00885 0.00000 -0.00551 -0.00538 2.85755 R6 2.24761 0.01945 0.00000 0.00310 0.00310 2.25071 R7 2.89767 0.02330 0.00000 0.01342 0.01484 2.91252 R8 2.04259 -0.00711 0.00000 -0.00327 -0.00327 2.03932 R9 3.54744 -0.06811 0.00000 0.14640 0.14671 3.69415 R10 2.04264 -0.00702 0.00000 -0.00323 -0.00323 2.03941 R11 3.57795 -0.06997 0.00000 0.15583 0.15601 3.73396 R12 2.86795 -0.02119 0.00000 -0.01268 -0.01276 2.85519 R13 2.93266 -0.14650 0.00000 0.05193 0.05167 2.98433 R14 2.02440 -0.00201 0.00000 -0.00090 -0.00090 2.02350 R15 2.04050 -0.00011 0.00000 -0.00005 -0.00005 2.04045 R16 2.96843 -0.02124 0.00000 -0.00039 -0.00057 2.96785 R17 2.86823 -0.02169 0.00000 -0.01305 -0.01316 2.85507 R18 2.04050 0.00020 0.00000 0.00009 0.00009 2.04060 R19 2.96862 -0.02163 0.00000 -0.00078 -0.00098 2.96764 R20 2.02441 -0.00208 0.00000 -0.00093 -0.00093 2.02348 R21 2.04703 -0.00233 0.00000 -0.00108 -0.00108 2.04595 R22 2.04357 0.00023 0.00000 0.00010 0.00010 2.04368 R23 3.06626 -0.03925 0.00000 0.01616 0.01554 3.08180 R24 2.04703 -0.00222 0.00000 -0.00103 -0.00103 2.04601 R25 2.04357 0.00008 0.00000 0.00004 0.00004 2.04361 A1 1.97912 -0.03865 0.00000 -0.00727 -0.01001 1.96911 A2 2.03476 0.04246 0.00000 -0.00218 -0.00137 2.03339 A3 2.25402 -0.00153 0.00000 0.00143 0.00231 2.25633 A4 1.85322 0.03324 0.00000 -0.02340 -0.02751 1.82570 A5 1.97858 -0.03793 0.00000 -0.00663 -0.00932 1.96926 A6 2.03497 0.04225 0.00000 -0.00253 -0.00179 2.03318 A7 2.25437 -0.00216 0.00000 0.00084 0.00165 2.25602 A8 1.76699 0.02255 0.00000 -0.01323 -0.01477 1.75221 A9 2.19940 -0.01790 0.00000 0.08620 0.08683 2.28623 A10 1.87958 -0.00158 0.00000 -0.02692 -0.02723 1.85235 A11 1.85826 0.00067 0.00000 -0.01474 -0.01548 1.84278 A12 1.85531 -0.00625 0.00000 -0.02621 -0.02626 1.82905 A13 1.87703 0.00421 0.00000 -0.02060 -0.02132 1.85572 A14 1.76570 0.02388 0.00000 -0.01230 -0.01378 1.75191 A15 2.20021 -0.01832 0.00000 0.08590 0.08646 2.28668 A16 1.87120 -0.00191 0.00000 -0.02886 -0.02892 1.84228 A17 1.85792 0.00104 0.00000 -0.01377 -0.01451 1.84341 A18 1.88480 -0.00961 0.00000 -0.01855 -0.01860 1.86620 A19 1.86492 0.00527 0.00000 -0.02353 -0.02394 1.84098 A20 1.93907 0.01715 0.00000 -0.01704 -0.01806 1.92101 A21 2.10437 -0.00142 0.00000 0.00127 0.00177 2.10613 A22 2.23806 -0.01550 0.00000 0.01557 0.01610 2.25415 A23 1.78715 0.00443 0.00000 -0.02138 -0.02154 1.76561 A24 1.88373 -0.00894 0.00000 -0.02444 -0.02460 1.85913 A25 1.84947 0.00854 0.00000 -0.01978 -0.01968 1.82978 A26 1.89931 0.01184 0.00000 -0.01616 -0.01721 1.88210 A27 2.08679 -0.01791 0.00000 0.07824 0.07822 2.16502 A28 1.94125 0.00201 0.00000 -0.00749 -0.00865 1.93259 A29 1.79977 0.00388 0.00000 -0.01891 -0.01931 1.78046 A30 1.85449 -0.00659 0.00000 -0.03195 -0.03219 1.82230 A31 1.86221 0.00751 0.00000 -0.01705 -0.01714 1.84507 A32 1.89962 0.01138 0.00000 -0.01697 -0.01804 1.88157 A33 2.08678 -0.01718 0.00000 0.07944 0.07945 2.16623 A34 1.94183 0.00159 0.00000 -0.00819 -0.00936 1.93247 A35 1.93937 0.01668 0.00000 -0.01749 -0.01853 1.92084 A36 2.23794 -0.01517 0.00000 0.01589 0.01642 2.25436 A37 2.10417 -0.00130 0.00000 0.00141 0.00192 2.10609 A38 1.87937 0.00346 0.00000 -0.01011 -0.00966 1.86971 A39 1.86097 0.00370 0.00000 -0.00662 -0.00639 1.85459 A40 1.90217 -0.00318 0.00000 -0.01154 -0.01239 1.88978 A41 1.87793 0.00089 0.00000 0.00334 0.00303 1.88096 A42 1.99883 0.00098 0.00000 0.01948 0.01946 2.01828 A43 1.93881 -0.00532 0.00000 0.00341 0.00365 1.94246 A44 1.90242 -0.00331 0.00000 -0.01180 -0.01268 1.88974 A45 1.87967 0.00395 0.00000 -0.00930 -0.00890 1.87077 A46 1.86051 0.00331 0.00000 -0.00729 -0.00699 1.85352 A47 1.99863 0.00078 0.00000 0.01920 0.01923 2.01786 A48 1.93880 -0.00504 0.00000 0.00385 0.00405 1.94285 A49 1.87802 0.00084 0.00000 0.00329 0.00297 1.88100 D1 0.38174 -0.00716 0.00000 0.14599 0.14529 0.52704 D2 -2.92951 0.00494 0.00000 0.10214 0.10179 -2.82772 D3 -0.23022 0.00794 0.00000 -0.08872 -0.08844 -0.31866 D4 1.86514 0.02031 0.00000 -0.06393 -0.06374 1.80140 D5 -2.20246 0.00916 0.00000 -0.05311 -0.05334 -2.25579 D6 3.10733 -0.01055 0.00000 -0.03747 -0.03732 3.07001 D7 -1.08049 0.00182 0.00000 -0.01268 -0.01262 -1.09311 D8 1.13509 -0.00933 0.00000 -0.00186 -0.00222 1.13288 D9 -0.38142 0.00730 0.00000 -0.14555 -0.14489 -0.52631 D10 2.92969 -0.00411 0.00000 -0.09996 -0.09961 2.83008 D11 0.22979 -0.00871 0.00000 0.08752 0.08718 0.31697 D12 -1.86675 -0.01953 0.00000 0.06459 0.06461 -1.80215 D13 2.17291 -0.00667 0.00000 0.04396 0.04413 2.21704 D14 -3.10762 0.00906 0.00000 0.03429 0.03406 -3.07356 D15 1.07902 -0.00176 0.00000 0.01137 0.01148 1.09050 D16 -1.16450 0.01110 0.00000 -0.00926 -0.00900 -1.17349 D17 0.00022 0.00044 0.00000 0.00067 0.00070 0.00092 D18 -2.32372 0.00736 0.00000 -0.08569 -0.08516 -2.40887 D19 1.96215 0.00531 0.00000 -0.04306 -0.04278 1.91937 D20 2.32415 -0.00695 0.00000 0.08635 0.08586 2.41001 D21 0.00021 -0.00003 0.00000 -0.00001 0.00000 0.00021 D22 -1.99711 -0.00208 0.00000 0.04263 0.04238 -1.95473 D23 -1.96139 -0.00472 0.00000 0.04420 0.04393 -1.91746 D24 1.99786 0.00220 0.00000 -0.04216 -0.04192 1.95593 D25 0.00054 0.00016 0.00000 0.00047 0.00045 0.00099 D26 -2.98252 -0.00460 0.00000 -0.00210 -0.00175 -2.98427 D27 1.30375 -0.01634 0.00000 0.03722 0.03730 1.34105 D28 -0.76970 -0.01860 0.00000 0.07123 0.07116 -0.69855 D29 -1.10024 0.01748 0.00000 -0.03930 -0.03914 -1.13938 D30 -3.09716 0.00574 0.00000 0.00002 -0.00009 -3.09725 D31 1.11258 0.00348 0.00000 0.03403 0.03376 1.14634 D32 0.88455 0.01721 0.00000 -0.07803 -0.07747 0.80709 D33 -1.11236 0.00547 0.00000 -0.03870 -0.03842 -1.15078 D34 3.09737 0.00321 0.00000 -0.00470 -0.00457 3.09281 D35 2.98373 0.00425 0.00000 0.00183 0.00142 2.98515 D36 -1.29707 0.01606 0.00000 -0.03563 -0.03586 -1.33293 D37 0.78393 0.01840 0.00000 -0.06732 -0.06750 0.71644 D38 1.09377 -0.01789 0.00000 0.03668 0.03663 1.13040 D39 3.09615 -0.00608 0.00000 -0.00077 -0.00065 3.09551 D40 -1.10603 -0.00374 0.00000 -0.03246 -0.03228 -1.13831 D41 -0.89891 -0.01709 0.00000 0.07303 0.07270 -0.82621 D42 1.10348 -0.00528 0.00000 0.03558 0.03542 1.13890 D43 -3.09871 -0.00294 0.00000 0.00388 0.00379 -3.09492 D44 -1.13346 -0.00056 0.00000 -0.03901 -0.03824 -1.17169 D45 -3.12443 0.00278 0.00000 0.00497 0.00513 -3.11930 D46 0.90240 0.00405 0.00000 -0.03848 -0.03837 0.86404 D47 2.06572 -0.00393 0.00000 -0.03613 -0.03559 2.03013 D48 0.07475 -0.00059 0.00000 0.00785 0.00777 0.08252 D49 -2.18160 0.00068 0.00000 -0.03560 -0.03572 -2.21733 D50 -0.00024 -0.00032 0.00000 -0.00071 -0.00067 -0.00091 D51 -3.07862 -0.00458 0.00000 0.00308 0.00290 -3.07572 D52 3.07822 0.00409 0.00000 -0.00460 -0.00435 3.07387 D53 -0.00015 -0.00017 0.00000 -0.00081 -0.00079 -0.00094 D54 -1.06041 0.00586 0.00000 0.02614 0.02575 -1.03466 D55 -3.07165 0.00135 0.00000 0.03041 0.02992 -3.04172 D56 1.11737 0.00728 0.00000 0.03639 0.03577 1.15315 D57 -3.06355 0.00404 0.00000 0.02348 0.02388 -3.03968 D58 1.20839 -0.00048 0.00000 0.02774 0.02805 1.23644 D59 -0.88577 0.00546 0.00000 0.03373 0.03390 -0.85187 D60 0.98234 0.00123 0.00000 -0.01840 -0.01849 0.96385 D61 -1.02890 -0.00329 0.00000 -0.01414 -0.01431 -1.04321 D62 -3.12307 0.00265 0.00000 -0.00815 -0.00846 -3.13153 D63 1.16012 -0.00095 0.00000 0.04835 0.04771 1.20783 D64 -2.03914 0.00228 0.00000 0.04557 0.04519 -1.99395 D65 3.12417 -0.00210 0.00000 -0.00318 -0.00332 3.12085 D66 -0.07509 0.00114 0.00000 -0.00596 -0.00585 -0.08094 D67 -0.90151 -0.00381 0.00000 0.03964 0.03946 -0.86205 D68 2.18241 -0.00058 0.00000 0.03686 0.03694 2.21935 D69 -1.14466 -0.00601 0.00000 -0.04614 -0.04567 -1.19033 D70 1.03323 -0.00460 0.00000 -0.03589 -0.03563 0.99760 D71 3.04450 -0.00011 0.00000 -0.04016 -0.03981 3.00469 D72 0.88462 -0.00564 0.00000 -0.03528 -0.03540 0.84921 D73 3.06250 -0.00424 0.00000 -0.02503 -0.02537 3.03714 D74 -1.20941 0.00026 0.00000 -0.02930 -0.02954 -1.23895 D75 3.12295 -0.00329 0.00000 0.00595 0.00623 3.12918 D76 -0.98234 -0.00188 0.00000 0.01620 0.01627 -0.96608 D77 1.02892 0.00261 0.00000 0.01193 0.01209 1.04102 D78 0.00044 0.00037 0.00000 0.00107 0.00103 0.00147 D79 -2.10597 -0.00280 0.00000 0.00883 0.00909 -2.09688 D80 2.04540 -0.00056 0.00000 -0.01278 -0.01282 2.03258 D81 2.10642 0.00314 0.00000 -0.00735 -0.00765 2.09876 D82 0.00000 -0.00003 0.00000 0.00041 0.00041 0.00041 D83 -2.13181 0.00222 0.00000 -0.02120 -0.02150 -2.15331 D84 -2.04493 0.00089 0.00000 0.01420 0.01419 -2.03074 D85 2.13184 -0.00227 0.00000 0.02197 0.02225 2.15409 D86 0.00003 -0.00003 0.00000 0.00036 0.00035 0.00037 Item Value Threshold Converged? Maximum Force 0.146500 0.000450 NO RMS Force 0.019452 0.000300 NO Maximum Displacement 0.143571 0.001800 NO RMS Displacement 0.034392 0.001200 NO Predicted change in Energy= 6.045357D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.663852 -1.019005 -0.248562 2 8 0 2.460284 0.027400 -0.152114 3 6 0 1.655356 1.067431 -0.244338 4 6 0 0.435135 0.791454 -1.093743 5 6 0 0.441902 -0.749763 -1.097757 6 1 0 0.195831 1.082949 -2.104855 7 1 0 0.205391 -1.038744 -2.110302 8 8 0 2.087515 2.109292 0.138165 9 8 0 2.103503 -2.058470 0.131988 10 6 0 -2.254246 -0.818150 -0.834976 11 6 0 -1.099562 -1.334624 -0.008670 12 6 0 -1.109715 1.281094 -0.000504 13 6 0 -2.259936 0.761072 -0.830688 14 1 0 -2.957138 -1.495591 -1.274985 15 1 0 -1.116363 -2.413275 -0.054654 16 1 0 -1.135499 2.359915 -0.039596 17 1 0 -2.967160 1.435980 -1.267606 18 6 0 -0.772094 -0.845330 1.447313 19 1 0 0.160634 -1.311787 1.738197 20 1 0 -1.551948 -1.242331 2.082756 21 6 0 -0.777103 0.785474 1.452050 22 1 0 0.153082 1.255554 1.745341 23 1 0 -1.558989 1.174355 2.089950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.318548 0.000000 3 C 2.086458 1.318363 0.000000 4 C 2.345600 2.360439 1.512148 0.000000 5 C 1.512212 2.360527 2.345845 1.541237 0.000000 6 H 3.165299 3.170983 2.364737 1.079159 2.105619 7 H 2.365074 3.171074 3.165469 2.106134 1.079210 8 O 3.180454 2.134829 1.191026 2.446355 3.522746 9 O 1.191049 2.135149 3.180207 3.522490 2.446610 10 C 3.966827 4.838187 4.380555 3.144925 2.709787 11 C 2.791706 3.814209 3.662647 2.837761 1.975926 12 C 3.611740 3.786771 2.784013 1.954861 2.781342 13 C 4.347834 4.824854 3.970790 2.708048 3.107069 14 H 4.757545 5.738363 5.376469 4.095234 3.484415 15 H 3.116278 4.331143 4.453507 3.709062 2.506696 16 H 4.392850 4.287533 3.082418 2.457272 3.643898 17 H 5.339633 5.717130 4.748744 3.467168 4.053151 18 C 2.973212 3.710538 3.523188 3.254754 2.821400 19 H 2.508505 3.264213 3.438796 3.538199 2.904757 20 H 3.978227 4.764963 4.586629 4.263206 3.785991 21 C 3.479439 3.691707 2.978941 2.819684 3.216278 22 H 3.381078 3.229842 2.500207 2.890560 3.491119 23 H 4.546007 4.743091 3.973959 3.776115 4.226970 6 7 8 9 10 6 H 0.000000 7 H 2.121721 0.000000 8 O 3.108534 4.302107 0.000000 9 O 4.302463 3.109748 4.167798 0.000000 10 C 3.351067 2.779376 5.326144 4.632859 0.000000 11 C 3.452056 2.491445 4.694633 3.286846 1.510901 12 C 2.484353 3.400353 3.305665 4.636271 2.532414 13 C 2.785300 3.309771 4.653676 5.283574 1.579238 14 H 4.156773 3.302734 6.359300 5.282659 1.070790 15 H 4.260136 2.803936 5.545776 3.244727 2.109053 16 H 2.769184 4.199606 3.237626 5.481122 3.461837 17 H 3.290916 4.110897 5.289544 6.315194 2.403439 18 C 4.156084 3.694524 4.315208 3.386864 2.721462 19 H 4.528250 3.858432 4.239900 2.629103 3.563220 20 H 5.098798 4.550980 5.316061 4.223020 3.030892 21 C 3.699550 4.121094 3.418308 4.257755 3.159755 22 H 3.854300 4.486927 2.655920 4.170108 4.093105 23 H 4.547982 5.064875 4.240349 5.262948 3.606750 11 12 13 14 15 11 C 0.000000 12 C 2.615751 0.000000 13 C 2.532613 1.510840 0.000000 14 H 2.253897 3.570329 2.403335 0.000000 15 H 1.079761 3.694772 3.462148 2.391611 0.000000 16 H 3.694843 1.079836 2.108668 4.439536 4.773252 17 H 3.570588 2.253806 1.070778 2.931598 4.439986 18 C 1.570519 2.594579 3.159666 3.550797 2.198381 19 H 2.154102 3.370445 4.093296 4.339763 2.461363 20 H 2.141783 3.302001 3.605971 3.648715 2.475756 21 C 2.594707 1.570409 2.722183 4.170435 3.552077 22 H 3.369672 2.154828 3.564140 5.134650 4.279226 23 H 3.303068 2.140850 3.031873 4.517324 4.203134 16 17 18 19 20 16 H 0.000000 17 H 2.390952 0.000000 18 C 3.551978 4.170549 0.000000 19 H 4.280408 5.134995 1.082671 0.000000 20 H 4.201664 4.516758 1.081467 1.748280 0.000000 21 C 2.198253 3.551907 1.630819 2.315110 2.260568 22 H 2.462936 4.341234 2.314840 2.567362 3.043091 23 H 2.473835 3.650285 2.260822 3.043310 2.416707 21 22 23 21 C 0.000000 22 H 1.082700 0.000000 23 H 1.081429 1.748296 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438035 1.059342 -0.199109 2 8 0 -2.265646 0.037208 -0.104925 3 6 0 -1.490246 -1.026374 -0.179942 4 6 0 -0.252443 -0.792223 -1.016370 5 6 0 -0.214357 0.748470 -1.031428 6 1 0 -0.009635 -1.098068 -2.022395 7 1 0 0.042552 1.022910 -2.043047 8 8 0 -1.957053 -2.052389 0.204670 9 8 0 -1.851804 2.113924 0.168657 10 6 0 2.479303 0.740648 -0.736334 11 6 0 1.330318 1.296522 0.072158 12 6 0 1.264331 -1.318258 0.099051 13 6 0 2.439031 -0.838000 -0.720746 14 1 0 3.206805 1.394131 -1.172559 15 1 0 1.379017 2.373860 0.018712 16 1 0 1.259208 -2.397634 0.067950 17 1 0 3.131514 -1.536363 -1.144210 18 6 0 0.971370 0.827803 1.527490 19 1 0 0.049183 1.323254 1.803671 20 1 0 1.754778 1.206767 2.169541 21 6 0 0.928914 -0.802381 1.543886 22 1 0 -0.017986 -1.243102 1.829166 23 1 0 1.691477 -1.208987 2.194008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2644597 0.8267870 0.6626170 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.4504444340 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.15D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002080 0.003669 0.002089 Ang= 0.54 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.503551926 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0035 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 0.019419585 -0.119513590 -0.058721967 2 8 0.002156040 0.000010650 0.021261056 3 6 0.018159665 0.119841956 -0.057116067 4 6 -0.073161016 -0.042405373 0.062230927 5 6 -0.068454542 0.032900208 0.059633524 6 1 0.018863336 0.029212825 0.011759567 7 1 0.019990963 -0.029037777 0.011334990 8 8 -0.018660333 0.023845870 0.014095411 9 8 -0.018245635 -0.024078515 0.014309828 10 6 0.019466337 0.161972754 0.040217124 11 6 0.032828031 0.003802576 -0.053441604 12 6 0.033970054 0.005536227 -0.054427354 13 6 0.020758492 -0.161953551 0.038690411 14 1 0.000623413 0.006536143 -0.006336906 15 1 0.010765259 -0.000827102 0.001404189 16 1 0.008146695 0.001194880 0.003235421 17 1 0.000686678 -0.006511657 -0.006205257 18 6 -0.012999704 0.028785091 -0.025165533 19 1 -0.000464976 0.006988861 0.001614958 20 1 -0.000612463 0.005044010 0.003000247 21 6 -0.012323472 -0.029362998 -0.026024129 22 1 -0.000407852 -0.006902300 0.001832984 23 1 -0.000504554 -0.005079186 0.002818179 ------------------------------------------------------------------- Cartesian Forces: Max 0.161972754 RMS 0.043432145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.149361845 RMS 0.020725797 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 --- 0.00308 0.00321 0.00369 0.00573 0.00679 Eigenvalues --- 0.01084 0.01258 0.01972 0.02829 0.03071 Eigenvalues --- 0.03147 0.03224 0.03768 0.03829 0.04285 Eigenvalues --- 0.04752 0.04804 0.05111 0.05498 0.05692 Eigenvalues --- 0.05777 0.06254 0.06647 0.06984 0.07360 Eigenvalues --- 0.07672 0.07756 0.09248 0.09586 0.10251 Eigenvalues --- 0.11719 0.12742 0.12804 0.14259 0.15943 Eigenvalues --- 0.15944 0.19432 0.20326 0.21274 0.22650 Eigenvalues --- 0.24229 0.24293 0.24682 0.25625 0.26500 Eigenvalues --- 0.28207 0.28752 0.29971 0.30749 0.35601 Eigenvalues --- 0.35605 0.35824 0.35824 0.35874 0.35886 Eigenvalues --- 0.36019 0.36020 0.37070 0.37070 0.53237 Eigenvalues --- 0.56312 1.10310 1.103421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D52 D68 D49 D47 D64 1 0.25948 0.21728 -0.20462 -0.20331 0.19983 D66 D48 D51 D8 D6 1 0.19397 -0.19176 -0.18205 -0.16418 -0.15949 QST in optimization variable space. Eigenvectors 1 and 21 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.07819 -0.07819 -0.18665 0.05777 2 R2 -0.00268 0.00268 -0.00570 0.00321 3 R3 0.00120 -0.00120 0.00024 0.00369 4 R4 0.07834 -0.07834 0.00010 0.00573 5 R5 -0.00272 0.00272 -0.00679 0.00679 6 R6 0.00119 -0.00119 -0.00009 0.01084 7 R7 0.00564 -0.00564 -0.00015 0.01258 8 R8 -0.00125 0.00125 -0.00179 0.01972 9 R9 -0.37817 0.37817 -0.00076 0.02829 10 R10 -0.00123 0.00123 -0.00737 0.03071 11 R11 -0.39602 0.39602 0.00092 0.03147 12 R12 -0.00430 0.00430 -0.00236 0.03224 13 R13 -0.28599 0.28599 -0.00864 0.03768 14 R14 -0.00034 0.00034 -0.00117 0.03829 15 R15 -0.00002 0.00002 0.00024 0.04285 16 R16 -0.02966 0.02966 0.00195 0.04752 17 R17 -0.00431 0.00431 0.00060 0.04804 18 R18 0.00003 -0.00003 -0.00078 0.05111 19 R19 -0.02969 0.02969 0.00880 0.05498 20 R20 -0.00036 0.00036 -0.00465 0.05692 21 R21 -0.00041 0.00041 0.00601 0.00308 22 R22 0.00004 -0.00004 -0.00041 0.06254 23 R23 -0.09380 0.09380 -0.00409 0.06647 24 R24 -0.00039 0.00039 -0.00104 0.06984 25 R25 0.00001 -0.00001 -0.00005 0.07360 26 A1 -0.04008 0.04008 -0.00192 0.07672 27 A2 0.06537 -0.06537 -0.00002 0.07756 28 A3 0.00004 -0.00004 0.00018 0.09248 29 A4 0.10889 -0.10889 -0.00418 0.09586 30 A5 -0.04009 0.04009 -0.01235 0.10251 31 A6 0.06544 -0.06544 -0.01212 0.11719 32 A7 -0.00003 0.00003 -0.00154 0.12742 33 A8 0.05066 -0.05066 0.00035 0.12804 34 A9 -0.15055 0.15055 -0.00168 0.14259 35 A10 0.04692 -0.04692 0.00024 0.15943 36 A11 0.02481 -0.02481 0.00563 0.15944 37 A12 0.04041 -0.04041 0.00097 0.19432 38 A13 0.02453 -0.02453 -0.04693 0.20326 39 A14 0.05076 -0.05076 -0.00345 0.21274 40 A15 -0.15057 0.15057 -0.04277 0.22650 41 A16 0.04885 -0.04885 0.02954 0.24229 42 A17 0.02510 -0.02510 0.00194 0.24293 43 A18 0.02223 -0.02223 0.00015 0.24682 44 A19 0.02917 -0.02917 0.00238 0.25625 45 A20 0.05716 -0.05716 -0.02526 0.26500 46 A21 -0.00270 0.00270 -0.00016 0.28207 47 A22 -0.05247 0.05247 -0.00007 0.28752 48 A23 0.03706 -0.03706 -0.00838 0.29971 49 A24 0.01964 -0.01964 -0.00522 0.30749 50 A25 0.03978 -0.03978 -0.00176 0.35601 51 A26 0.05594 -0.05594 -0.00005 0.35605 52 A27 -0.15715 0.15715 0.00021 0.35824 53 A28 0.02696 -0.02696 0.00007 0.35824 54 A29 0.03227 -0.03227 -0.00443 0.35874 55 A30 0.03778 -0.03778 -0.00070 0.35886 56 A31 0.03408 -0.03408 0.00016 0.36019 57 A32 0.05585 -0.05585 -0.00007 0.36020 58 A33 -0.15674 0.15674 -0.00119 0.37070 59 A34 0.02676 -0.02676 -0.00043 0.37070 60 A35 0.05711 -0.05711 0.04343 0.53237 61 A36 -0.05240 0.05240 0.00057 0.56312 62 A37 -0.00273 0.00273 0.01282 1.10310 63 A38 0.01807 -0.01807 0.00061 1.10342 64 A39 0.01433 -0.01433 0.000001000.00000 65 A40 0.02304 -0.02304 0.000001000.00000 66 A41 0.00321 -0.00321 0.000001000.00000 67 A42 -0.04482 0.04482 0.000001000.00000 68 A43 -0.00813 0.00813 0.000001000.00000 69 A44 0.02307 -0.02307 0.000001000.00000 70 A45 0.01847 -0.01847 0.000001000.00000 71 A46 0.01390 -0.01390 0.000001000.00000 72 A47 -0.04499 0.04499 0.000001000.00000 73 A48 -0.00796 0.00796 0.000001000.00000 74 A49 0.00321 -0.00321 0.000001000.00000 75 D1 -0.21056 0.21056 0.000001000.00000 76 D2 -0.10218 0.10218 0.000001000.00000 77 D3 0.13910 -0.13910 0.000001000.00000 78 D4 0.12226 -0.12226 0.000001000.00000 79 D5 0.08156 -0.08156 0.000001000.00000 80 D6 0.00459 -0.00459 0.000001000.00000 81 D7 -0.01226 0.01226 0.000001000.00000 82 D8 -0.05295 0.05295 0.000001000.00000 83 D9 0.21065 -0.21065 0.000001000.00000 84 D10 0.10313 -0.10313 0.000001000.00000 85 D11 -0.13944 0.13944 0.000001000.00000 86 D12 -0.12215 0.12215 0.000001000.00000 87 D13 -0.06335 0.06335 0.000001000.00000 88 D14 -0.00584 0.00584 0.000001000.00000 89 D15 0.01145 -0.01145 0.000001000.00000 90 D16 0.07025 -0.07025 0.000001000.00000 91 D17 0.00022 -0.00022 0.000001000.00000 92 D18 0.13341 -0.13341 0.000001000.00000 93 D19 0.07999 -0.07999 0.000001000.00000 94 D20 -0.13318 0.13318 0.000001000.00000 95 D21 0.00001 -0.00001 0.000001000.00000 96 D22 -0.05341 0.05341 0.000001000.00000 97 D23 -0.07955 0.07955 0.000001000.00000 98 D24 0.05365 -0.05365 0.000001000.00000 99 D25 0.00022 -0.00022 0.000001000.00000 100 D26 0.00172 -0.00172 0.000001000.00000 101 D27 -0.08329 0.08329 0.000001000.00000 102 D28 -0.14488 0.14488 0.000001000.00000 103 D29 0.08929 -0.08929 0.000001000.00000 104 D30 0.00428 -0.00428 0.000001000.00000 105 D31 -0.05732 0.05732 0.000001000.00000 106 D32 0.14371 -0.14371 0.000001000.00000 107 D33 0.05870 -0.05870 0.000001000.00000 108 D34 -0.00290 0.00290 0.000001000.00000 109 D35 -0.00297 0.00297 0.000001000.00000 110 D36 0.07991 -0.07991 0.000001000.00000 111 D37 0.13820 -0.13820 0.000001000.00000 112 D38 -0.08728 0.08728 0.000001000.00000 113 D39 -0.00440 0.00440 0.000001000.00000 114 D40 0.05389 -0.05389 0.000001000.00000 115 D41 -0.13784 0.13784 0.000001000.00000 116 D42 -0.05495 0.05495 0.000001000.00000 117 D43 0.00334 -0.00334 0.000001000.00000 118 D44 0.06425 -0.06425 0.000001000.00000 119 D45 0.00786 -0.00786 0.000001000.00000 120 D46 0.06089 -0.06089 0.000001000.00000 121 D47 0.03451 -0.03451 0.000001000.00000 122 D48 -0.02188 0.02188 0.000001000.00000 123 D49 0.03116 -0.03116 0.000001000.00000 124 D50 -0.00043 0.00043 0.000001000.00000 125 D51 -0.03611 0.03611 0.000001000.00000 126 D52 0.03532 -0.03532 0.000001000.00000 127 D53 -0.00036 0.00036 0.000001000.00000 128 D54 -0.02569 0.02569 0.000001000.00000 129 D55 -0.04460 0.04460 0.000001000.00000 130 D56 -0.05492 0.05492 0.000001000.00000 131 D57 -0.01511 0.01511 0.000001000.00000 132 D58 -0.03401 0.03401 0.000001000.00000 133 D59 -0.04434 0.04434 0.000001000.00000 134 D60 0.03104 -0.03104 0.000001000.00000 135 D61 0.01214 -0.01214 0.000001000.00000 136 D62 0.00181 -0.00181 0.000001000.00000 137 D63 -0.08124 0.08124 0.000001000.00000 138 D64 -0.05157 0.05157 0.000001000.00000 139 D65 -0.00708 0.00708 0.000001000.00000 140 D66 0.02259 -0.02259 0.000001000.00000 141 D67 -0.06015 0.06015 0.000001000.00000 142 D68 -0.03048 0.03048 0.000001000.00000 143 D69 0.07156 -0.07156 0.000001000.00000 144 D70 0.04241 -0.04241 0.000001000.00000 145 D71 0.06130 -0.06130 0.000001000.00000 146 D72 0.04349 -0.04349 0.000001000.00000 147 D73 0.01434 -0.01434 0.000001000.00000 148 D74 0.03322 -0.03322 0.000001000.00000 149 D75 -0.00270 0.00270 0.000001000.00000 150 D76 -0.03185 0.03185 0.000001000.00000 151 D77 -0.01297 0.01297 0.000001000.00000 152 D78 0.00057 -0.00057 0.000001000.00000 153 D79 -0.01075 0.01075 0.000001000.00000 154 D80 0.02676 -0.02676 0.000001000.00000 155 D81 0.01149 -0.01149 0.000001000.00000 156 D82 0.00016 -0.00016 0.000001000.00000 157 D83 0.03767 -0.03767 0.000001000.00000 158 D84 -0.02603 0.02603 0.000001000.00000 159 D85 -0.03735 0.03735 0.000001000.00000 160 D86 0.00016 -0.00016 0.000001000.00000 RFO step: Lambda0=2.177556259D-01 Lambda=-3.42876716D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.366 Iteration 1 RMS(Cart)= 0.03275513 RMS(Int)= 0.00122579 Iteration 2 RMS(Cart)= 0.00129484 RMS(Int)= 0.00048513 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00048513 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49170 0.07433 0.00000 -0.01185 -0.01232 2.47938 R2 2.85767 -0.00845 0.00000 -0.00468 -0.00461 2.85305 R3 2.25076 0.01885 0.00000 0.00277 0.00277 2.25352 R4 2.49134 0.07500 0.00000 -0.01173 -0.01216 2.47919 R5 2.85755 -0.00801 0.00000 -0.00424 -0.00412 2.85342 R6 2.25071 0.01862 0.00000 0.00273 0.00273 2.25344 R7 2.91252 0.02471 0.00000 0.01156 0.01305 2.92557 R8 2.03932 -0.00731 0.00000 -0.00320 -0.00320 2.03612 R9 3.69415 -0.06528 0.00000 0.15745 0.15775 3.85190 R10 2.03941 -0.00724 0.00000 -0.00318 -0.00318 2.03624 R11 3.73396 -0.06690 0.00000 0.16750 0.16767 3.90163 R12 2.85519 -0.02729 0.00000 -0.01717 -0.01732 2.83787 R13 2.98433 -0.14936 0.00000 0.05538 0.05489 3.03922 R14 2.02350 -0.00194 0.00000 -0.00078 -0.00078 2.02272 R15 2.04045 0.00060 0.00000 0.00049 0.00049 2.04094 R16 2.96785 -0.02195 0.00000 0.00072 0.00060 2.96845 R17 2.85507 -0.02765 0.00000 -0.01746 -0.01763 2.83745 R18 2.04060 0.00088 0.00000 0.00060 0.00060 2.04120 R19 2.96764 -0.02223 0.00000 0.00043 0.00028 2.96793 R20 2.02348 -0.00203 0.00000 -0.00083 -0.00083 2.02265 R21 2.04595 -0.00298 0.00000 -0.00150 -0.00150 2.04445 R22 2.04368 0.00035 0.00000 0.00019 0.00019 2.04387 R23 3.08180 -0.04048 0.00000 0.01944 0.01900 3.10080 R24 2.04601 -0.00285 0.00000 -0.00144 -0.00144 2.04456 R25 2.04361 0.00020 0.00000 0.00013 0.00013 2.04373 A1 1.96911 -0.03941 0.00000 -0.00824 -0.00980 1.95930 A2 2.03339 0.04378 0.00000 -0.00105 -0.00044 2.03294 A3 2.25633 -0.00064 0.00000 0.00409 0.00477 2.26110 A4 1.82570 0.03261 0.00000 -0.02827 -0.03103 1.79468 A5 1.96926 -0.03881 0.00000 -0.00768 -0.00919 1.96006 A6 2.03318 0.04360 0.00000 -0.00138 -0.00081 2.03237 A7 2.25602 -0.00119 0.00000 0.00355 0.00420 2.26022 A8 1.75221 0.02536 0.00000 -0.01318 -0.01439 1.73782 A9 2.28623 -0.02233 0.00000 0.06833 0.06865 2.35487 A10 1.85235 0.00014 0.00000 -0.02622 -0.02653 1.82582 A11 1.84278 0.00009 0.00000 -0.00223 -0.00290 1.83988 A12 1.82905 -0.00561 0.00000 -0.02467 -0.02465 1.80440 A13 1.85572 0.00515 0.00000 -0.01893 -0.01904 1.83668 A14 1.75191 0.02662 0.00000 -0.01233 -0.01349 1.73842 A15 2.28668 -0.02268 0.00000 0.06799 0.06822 2.35490 A16 1.84228 -0.00049 0.00000 -0.02755 -0.02768 1.81461 A17 1.84341 0.00045 0.00000 -0.00138 -0.00206 1.84135 A18 1.86620 -0.00949 0.00000 -0.01811 -0.01811 1.84809 A19 1.84098 0.00628 0.00000 -0.02122 -0.02113 1.81984 A20 1.92101 0.01941 0.00000 -0.01761 -0.01856 1.90244 A21 2.10613 -0.00246 0.00000 0.00112 0.00159 2.10772 A22 2.25415 -0.01665 0.00000 0.01631 0.01681 2.27096 A23 1.76561 0.00591 0.00000 -0.01848 -0.01836 1.74725 A24 1.85913 -0.00896 0.00000 -0.02315 -0.02328 1.83585 A25 1.82978 0.00869 0.00000 -0.02228 -0.02236 1.80743 A26 1.88210 0.01368 0.00000 -0.01493 -0.01591 1.86619 A27 2.16502 -0.02295 0.00000 0.07523 0.07522 2.24024 A28 1.93259 0.00401 0.00000 -0.01148 -0.01260 1.91999 A29 1.78046 0.00562 0.00000 -0.01629 -0.01638 1.76407 A30 1.82230 -0.00638 0.00000 -0.03030 -0.03052 1.79178 A31 1.84507 0.00768 0.00000 -0.02003 -0.02031 1.82476 A32 1.88157 0.01322 0.00000 -0.01570 -0.01666 1.86491 A33 2.16623 -0.02231 0.00000 0.07603 0.07605 2.24228 A34 1.93247 0.00362 0.00000 -0.01217 -0.01329 1.91918 A35 1.92084 0.01894 0.00000 -0.01810 -0.01907 1.90177 A36 2.25436 -0.01633 0.00000 0.01662 0.01712 2.27149 A37 2.10609 -0.00233 0.00000 0.00131 0.00179 2.10788 A38 1.86971 0.00362 0.00000 -0.00770 -0.00726 1.86245 A39 1.85459 0.00372 0.00000 -0.00514 -0.00491 1.84967 A40 1.88978 -0.00191 0.00000 -0.01269 -0.01352 1.87626 A41 1.88096 0.00126 0.00000 0.00175 0.00148 1.88244 A42 2.01828 -0.00030 0.00000 0.01950 0.01948 2.03776 A43 1.94246 -0.00565 0.00000 0.00196 0.00219 1.94465 A44 1.88974 -0.00200 0.00000 -0.01289 -0.01375 1.87599 A45 1.87077 0.00406 0.00000 -0.00715 -0.00673 1.86404 A46 1.85352 0.00336 0.00000 -0.00551 -0.00523 1.84829 A47 2.01786 -0.00048 0.00000 0.01934 0.01936 2.03722 A48 1.94285 -0.00542 0.00000 0.00225 0.00245 1.94530 A49 1.88100 0.00119 0.00000 0.00160 0.00133 1.88233 D1 0.52704 -0.01110 0.00000 0.11403 0.11348 0.64051 D2 -2.82772 0.00451 0.00000 0.09221 0.09190 -2.73582 D3 -0.31866 0.01124 0.00000 -0.07030 -0.07019 -0.38885 D4 1.80140 0.02511 0.00000 -0.03555 -0.03515 1.76625 D5 -2.25579 0.01184 0.00000 -0.03783 -0.03825 -2.29404 D6 3.07001 -0.01260 0.00000 -0.04390 -0.04386 3.02615 D7 -1.09311 0.00127 0.00000 -0.00915 -0.00883 -1.10194 D8 1.13288 -0.01199 0.00000 -0.01143 -0.01192 1.12095 D9 -0.52631 0.01127 0.00000 -0.11362 -0.11308 -0.63940 D10 2.83008 -0.00359 0.00000 -0.09064 -0.09032 2.73976 D11 0.31697 -0.01217 0.00000 0.06900 0.06884 0.38581 D12 -1.80215 -0.02432 0.00000 0.03633 0.03609 -1.76606 D13 2.21704 -0.00885 0.00000 0.02979 0.03019 2.24723 D14 -3.07356 0.01092 0.00000 0.04131 0.04120 -3.03237 D15 1.09050 -0.00123 0.00000 0.00864 0.00845 1.09895 D16 -1.17349 0.01424 0.00000 0.00210 0.00255 -1.17094 D17 0.00092 0.00053 0.00000 0.00071 0.00074 0.00166 D18 -2.40887 0.01074 0.00000 -0.07185 -0.07140 -2.48027 D19 1.91937 0.00748 0.00000 -0.03962 -0.03937 1.88000 D20 2.41001 -0.01027 0.00000 0.07263 0.07222 2.48223 D21 0.00021 -0.00006 0.00000 0.00007 0.00009 0.00030 D22 -1.95473 -0.00332 0.00000 0.03230 0.03212 -1.92261 D23 -1.91746 -0.00680 0.00000 0.04063 0.04039 -1.87707 D24 1.95593 0.00341 0.00000 -0.03193 -0.03175 1.92419 D25 0.00099 0.00015 0.00000 0.00031 0.00028 0.00127 D26 -2.98427 -0.00532 0.00000 -0.00240 -0.00226 -2.98653 D27 1.34105 -0.01958 0.00000 0.03071 0.03073 1.37178 D28 -0.69855 -0.02412 0.00000 0.06652 0.06631 -0.63223 D29 -1.13938 0.02053 0.00000 -0.03546 -0.03538 -1.17477 D30 -3.09725 0.00626 0.00000 -0.00235 -0.00239 -3.09964 D31 1.14634 0.00173 0.00000 0.03345 0.03319 1.17953 D32 0.80709 0.02034 0.00000 -0.05585 -0.05560 0.75149 D33 -1.15078 0.00607 0.00000 -0.02274 -0.02260 -1.17339 D34 3.09281 0.00154 0.00000 0.01307 0.01298 3.10578 D35 2.98515 0.00484 0.00000 0.00186 0.00170 2.98684 D36 -1.33293 0.01920 0.00000 -0.02976 -0.02990 -1.36283 D37 0.71644 0.02381 0.00000 -0.06379 -0.06382 0.65262 D38 1.13040 -0.02096 0.00000 0.03340 0.03342 1.16383 D39 3.09551 -0.00660 0.00000 0.00177 0.00183 3.09733 D40 -1.13831 -0.00199 0.00000 -0.03226 -0.03209 -1.17040 D41 -0.82621 -0.02023 0.00000 0.05196 0.05192 -0.77429 D42 1.13890 -0.00588 0.00000 0.02034 0.02032 1.15922 D43 -3.09492 -0.00126 0.00000 -0.01369 -0.01360 -3.10852 D44 -1.17169 0.00039 0.00000 -0.03460 -0.03382 -1.20551 D45 -3.11930 0.00313 0.00000 0.00386 0.00415 -3.11515 D46 0.86404 0.00417 0.00000 -0.03794 -0.03783 0.82620 D47 2.03013 -0.00373 0.00000 -0.03238 -0.03186 1.99826 D48 0.08252 -0.00100 0.00000 0.00608 0.00610 0.08862 D49 -2.21733 0.00005 0.00000 -0.03571 -0.03588 -2.25321 D50 -0.00091 -0.00029 0.00000 -0.00023 -0.00021 -0.00112 D51 -3.07572 -0.00555 0.00000 0.00290 0.00268 -3.07304 D52 3.07387 0.00510 0.00000 -0.00355 -0.00328 3.07059 D53 -0.00094 -0.00016 0.00000 -0.00041 -0.00039 -0.00133 D54 -1.03466 0.00558 0.00000 0.02424 0.02378 -1.01088 D55 -3.04172 0.00069 0.00000 0.02827 0.02773 -3.01400 D56 1.15315 0.00630 0.00000 0.03542 0.03475 1.18789 D57 -3.03968 0.00395 0.00000 0.02298 0.02334 -3.01634 D58 1.23644 -0.00095 0.00000 0.02701 0.02729 1.26373 D59 -0.85187 0.00466 0.00000 0.03416 0.03430 -0.81757 D60 0.96385 0.00167 0.00000 -0.02001 -0.01999 0.94386 D61 -1.04321 -0.00322 0.00000 -0.01598 -0.01604 -1.05925 D62 -3.13153 0.00239 0.00000 -0.00883 -0.00902 -3.14055 D63 1.20783 -0.00218 0.00000 0.04322 0.04258 1.25042 D64 -1.99395 0.00184 0.00000 0.04117 0.04080 -1.95315 D65 3.12085 -0.00238 0.00000 -0.00237 -0.00264 3.11821 D66 -0.08094 0.00164 0.00000 -0.00442 -0.00442 -0.08536 D67 -0.86205 -0.00393 0.00000 0.03830 0.03812 -0.82393 D68 2.21935 0.00009 0.00000 0.03624 0.03634 2.25569 D69 -1.19033 -0.00485 0.00000 -0.04452 -0.04398 -1.23431 D70 0.99760 -0.00412 0.00000 -0.03332 -0.03298 0.96462 D71 3.00469 0.00073 0.00000 -0.03743 -0.03701 2.96768 D72 0.84921 -0.00487 0.00000 -0.03494 -0.03502 0.81419 D73 3.03714 -0.00415 0.00000 -0.02374 -0.02402 3.01312 D74 -1.23895 0.00070 0.00000 -0.02785 -0.02805 -1.26700 D75 3.12918 -0.00313 0.00000 0.00692 0.00708 3.13627 D76 -0.96608 -0.00241 0.00000 0.01812 0.01808 -0.94799 D77 1.04102 0.00244 0.00000 0.01401 0.01405 1.05507 D78 0.00147 0.00035 0.00000 0.00062 0.00058 0.00205 D79 -2.09688 -0.00309 0.00000 0.00668 0.00694 -2.08994 D80 2.03258 0.00018 0.00000 -0.01251 -0.01253 2.02005 D81 2.09876 0.00339 0.00000 -0.00592 -0.00621 2.09255 D82 0.00041 -0.00004 0.00000 0.00014 0.00014 0.00055 D83 -2.15331 0.00323 0.00000 -0.01905 -0.01933 -2.17264 D84 -2.03074 0.00016 0.00000 0.01335 0.01333 -2.01740 D85 2.15409 -0.00327 0.00000 0.01942 0.01969 2.17378 D86 0.00037 -0.00001 0.00000 0.00022 0.00021 0.00059 Item Value Threshold Converged? Maximum Force 0.149362 0.000450 NO RMS Force 0.020726 0.000300 NO Maximum Displacement 0.136256 0.001800 NO RMS Displacement 0.032613 0.001200 NO Predicted change in Energy= 5.704732D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.661312 -0.998238 -0.237429 2 8 0 2.475554 0.029679 -0.194801 3 6 0 1.655352 1.052822 -0.234901 4 6 0 0.466125 0.799184 -1.130114 5 6 0 0.471953 -0.748945 -1.133357 6 1 0 0.192830 1.086696 -2.131904 7 1 0 0.201217 -1.035852 -2.136082 8 8 0 2.067539 2.081481 0.205494 9 8 0 2.077467 -2.024865 0.204091 10 6 0 -2.270381 -0.834380 -0.852553 11 6 0 -1.145559 -1.322647 0.014385 12 6 0 -1.151536 1.262536 0.020231 13 6 0 -2.273554 0.773899 -0.849740 14 1 0 -2.950259 -1.524618 -1.307569 15 1 0 -1.157626 -2.401562 -0.032973 16 1 0 -1.170281 2.341731 -0.021305 17 1 0 -2.955229 1.463447 -1.303031 18 6 0 -0.755462 -0.852531 1.461570 19 1 0 0.179702 -1.338932 1.705159 20 1 0 -1.516936 -1.249673 2.119011 21 6 0 -0.757394 0.788340 1.464684 22 1 0 0.177066 1.275519 1.709684 23 1 0 -1.519168 1.181814 2.123861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.312029 0.000000 3 C 2.051070 1.311930 0.000000 4 C 2.335827 2.346222 1.509967 0.000000 5 C 1.509771 2.345541 2.335385 1.548144 0.000000 6 H 3.176857 3.174977 2.395566 1.077467 2.108218 7 H 2.395448 3.174356 3.176721 2.109385 1.077530 8 O 3.137813 2.129931 1.192470 2.447991 3.514218 9 O 1.192514 2.130432 3.137364 3.514510 2.448349 10 C 3.982893 4.868586 4.399364 3.199068 2.757996 11 C 2.836754 3.871047 3.681046 2.899926 2.064652 12 C 3.617956 3.836921 2.826251 2.038337 2.830643 13 C 4.358735 4.851478 3.986494 2.754104 3.152349 14 H 4.763283 5.752698 5.385672 4.135604 3.513339 15 H 3.155556 4.374599 4.459416 3.753007 2.568563 16 H 4.384064 4.320625 3.113055 2.507336 3.672311 17 H 5.339274 5.725144 4.750471 3.489528 4.082774 18 C 2.957808 3.736487 3.510045 3.307154 2.872443 19 H 2.466757 3.279311 3.414947 3.562633 2.913875 20 H 3.964504 4.788575 4.572286 4.322865 3.845037 21 C 3.455313 3.712333 2.963088 2.868814 3.259503 22 H 3.341288 3.234537 2.452822 2.893943 3.502613 23 H 4.521479 4.760401 3.957016 3.830946 4.278067 6 7 8 9 10 6 H 0.000000 7 H 2.122569 0.000000 8 O 3.157144 4.322487 0.000000 9 O 4.323256 3.158302 4.106358 0.000000 10 C 3.375601 2.792281 5.332847 4.630068 0.000000 11 C 3.493247 2.553540 4.684934 3.304087 1.501736 12 C 2.543605 3.429609 3.326776 4.611646 2.531921 13 C 2.797291 3.324811 4.654931 5.279680 1.608285 14 H 4.168633 3.295015 6.361730 5.273840 1.070375 15 H 4.289194 2.852137 5.527769 3.265567 2.089496 16 H 2.808525 4.214422 3.256170 5.446635 3.462495 17 H 3.277079 4.111401 5.280702 6.306169 2.439663 18 C 4.192007 3.727190 4.260926 3.313775 2.765949 19 H 4.539482 3.853239 4.184752 2.514999 3.577621 20 H 5.143170 4.593864 5.254198 4.145790 3.093596 21 C 3.731942 4.148750 3.352316 4.188037 3.208104 22 H 3.846259 4.486974 2.546773 4.095225 4.123922 23 H 4.588193 5.101458 4.165814 5.186915 3.672655 11 12 13 14 15 11 C 0.000000 12 C 2.585197 0.000000 13 C 2.532705 1.501512 0.000000 14 H 2.246174 3.573050 2.439410 0.000000 15 H 1.080021 3.664490 3.463518 2.367944 0.000000 16 H 3.664635 1.080156 2.088447 4.446510 4.743324 17 H 3.573907 2.246040 1.070341 2.988073 4.447777 18 C 1.570837 2.589951 3.208120 3.596800 2.189724 19 H 2.148324 3.373250 4.124322 4.348295 2.436951 20 H 2.138386 3.293872 3.671620 3.724441 2.467182 21 C 2.590425 1.570559 2.766858 4.224194 3.546637 22 H 3.372513 2.149327 3.578801 5.169599 4.282427 23 H 3.295723 2.137037 3.094801 4.598642 4.198002 16 17 18 19 20 16 H 0.000000 17 H 2.366483 0.000000 18 C 3.546027 4.224423 0.000000 19 H 4.283738 5.170138 1.081875 0.000000 20 H 4.195153 4.597834 1.081569 1.748663 0.000000 21 C 2.188987 3.598123 1.640875 2.336935 2.271243 22 H 2.438950 4.350062 2.336615 2.614456 3.068190 23 H 2.463507 3.726281 2.271659 3.068490 2.431493 21 22 23 21 C 0.000000 22 H 1.081936 0.000000 23 H 1.081497 1.748581 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433563 1.044058 -0.212514 2 8 0 -2.282185 0.044117 -0.175399 3 6 0 -1.495719 -1.005896 -0.185801 4 6 0 -0.280052 -0.802701 -1.058078 5 6 0 -0.234437 0.744621 -1.079603 6 1 0 0.004691 -1.111490 -2.050301 7 1 0 0.066829 1.009967 -2.079553 8 8 0 -1.951040 -2.014870 0.257638 9 8 0 -1.824673 2.089242 0.207859 10 6 0 2.502664 0.743206 -0.740755 11 6 0 1.376569 1.278985 0.095942 12 6 0 1.296637 -1.304721 0.132236 13 6 0 2.452410 -0.864147 -0.719011 14 1 0 3.214549 1.404974 -1.189071 15 1 0 1.425430 2.356245 0.036203 16 1 0 1.280435 -2.384381 0.103774 17 1 0 3.120268 -1.581348 -1.149380 18 6 0 0.940550 0.840000 1.539793 19 1 0 0.017095 1.359918 1.757440 20 1 0 1.700699 1.220000 2.208797 21 6 0 0.887967 -0.799880 1.562193 22 1 0 -0.067120 -1.252944 1.792685 23 1 0 1.622145 -1.209993 2.242211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2638840 0.8168558 0.6647544 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.6480582347 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.30D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002288 0.002683 0.001890 Ang= 0.46 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.447296092 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0035 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 0.018561234 -0.140245293 -0.063756926 2 8 0.013523651 0.000128713 0.022755906 3 6 0.017668102 0.140666184 -0.062192072 4 6 -0.071650780 -0.062855322 0.061034436 5 6 -0.066499325 0.052868777 0.058148494 6 1 0.019439687 0.032414018 0.012034518 7 1 0.020530430 -0.032191509 0.011672771 8 8 -0.020792025 0.022305141 0.015806181 9 8 -0.020348993 -0.022499815 0.016000243 10 6 0.024023028 0.163589747 0.048367605 11 6 0.024823335 -0.009287220 -0.055970476 12 6 0.026246835 0.019154243 -0.057109924 13 6 0.024581122 -0.163636850 0.047101281 14 1 0.001435709 0.006447985 -0.007443465 15 1 0.011360428 -0.001427455 0.001788199 16 1 0.008682999 0.001754289 0.003691576 17 1 0.001426552 -0.006454156 -0.007245284 18 6 -0.015724400 0.034276034 -0.027394292 19 1 -0.000449358 0.008056401 0.002209783 20 1 -0.000669626 0.005526674 0.003207065 21 6 -0.015144004 -0.035115561 -0.028259839 22 1 -0.000460088 -0.007893728 0.002483747 23 1 -0.000564513 -0.005581298 0.003070472 ------------------------------------------------------------------- Cartesian Forces: Max 0.163636850 RMS 0.046653859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.148626683 RMS 0.021617004 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 --- 0.00047 0.00316 0.00367 0.00579 0.00647 Eigenvalues --- 0.01100 0.01274 0.01979 0.02753 0.02821 Eigenvalues --- 0.03034 0.03152 0.03640 0.03718 0.04052 Eigenvalues --- 0.04606 0.04792 0.05214 0.05456 0.05695 Eigenvalues --- 0.06439 0.06832 0.06955 0.06966 0.07292 Eigenvalues --- 0.07610 0.07705 0.09398 0.09786 0.10453 Eigenvalues --- 0.11918 0.12669 0.13506 0.13963 0.15924 Eigenvalues --- 0.15932 0.18988 0.19516 0.21226 0.22347 Eigenvalues --- 0.23820 0.24113 0.24684 0.25652 0.26205 Eigenvalues --- 0.28223 0.28491 0.29762 0.30756 0.35600 Eigenvalues --- 0.35605 0.35824 0.35824 0.35870 0.35885 Eigenvalues --- 0.36019 0.36020 0.37069 0.37070 0.52622 Eigenvalues --- 0.55655 1.10300 1.103421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D68 D49 D51 D52 D64 1 0.29205 -0.27850 -0.26874 0.26158 0.25478 D6 D8 D47 D14 D16 1 -0.24415 -0.24253 -0.24059 0.23225 0.22906 QST in optimization variable space. Eigenvectors 1 and 24 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.10427 -0.10427 -0.22127 0.06966 2 R2 -0.01042 0.01042 -0.00014 0.00316 3 R3 0.00520 -0.00520 0.00004 0.00367 4 R4 0.10454 -0.10454 0.00006 0.00579 5 R5 -0.01019 0.01019 -0.00246 0.00647 6 R6 0.00513 -0.00513 -0.00004 0.01100 7 R7 0.02101 -0.02101 -0.00011 0.01274 8 R8 -0.00570 0.00570 -0.00219 0.01979 9 R9 -0.38247 0.38247 -0.00291 0.02753 10 R10 -0.00564 0.00564 0.00906 0.02821 11 R11 -0.39724 0.39724 0.00024 0.03034 12 R12 -0.02435 0.02435 -0.00097 0.03152 13 R13 -0.36047 0.36047 -0.00424 0.03640 14 R14 -0.00148 0.00148 0.00078 0.03718 15 R15 0.00039 -0.00039 0.00029 0.04052 16 R16 -0.04536 0.04536 0.00071 0.04606 17 R17 -0.02471 0.02471 0.00005 0.04792 18 R18 0.00061 -0.00061 -0.00040 0.05214 19 R19 -0.04575 0.04575 0.00012 0.05456 20 R20 -0.00154 0.00154 0.00695 0.05695 21 R21 -0.00227 0.00227 -0.00096 0.06439 22 R22 0.00026 -0.00026 -0.00037 0.06832 23 R23 -0.12283 0.12283 -0.00048 0.06955 24 R24 -0.00217 0.00217 0.00533 0.00047 25 R25 0.00014 -0.00014 0.00001 0.07292 26 A1 -0.06699 0.06699 -0.00201 0.07610 27 A2 0.09623 -0.09623 -0.00007 0.07705 28 A3 0.00411 -0.00411 0.00014 0.09398 29 A4 0.13811 -0.13811 -0.00652 0.09786 30 A5 -0.06653 0.06653 -0.00163 0.10453 31 A6 0.09606 -0.09606 -0.00049 0.11918 32 A7 0.00348 -0.00348 -0.00029 0.12669 33 A8 0.06347 -0.06347 0.00144 0.13506 34 A9 -0.12966 0.12966 -0.00155 0.13963 35 A10 0.04254 -0.04254 0.00656 0.15924 36 A11 0.01678 -0.01678 -0.00001 0.15932 37 A12 0.03275 -0.03275 -0.04929 0.18988 38 A13 0.01228 -0.01228 0.00074 0.19516 39 A14 0.06421 -0.06421 -0.00595 0.21226 40 A15 -0.12971 0.12971 0.02645 0.22347 41 A16 0.04281 -0.04281 -0.02195 0.23820 42 A17 0.01821 -0.01821 0.00064 0.24113 43 A18 0.01376 -0.01376 0.00006 0.24684 44 A19 0.01612 -0.01612 0.00245 0.25652 45 A20 0.07010 -0.07010 -0.01795 0.26205 46 A21 -0.00522 0.00522 -0.00008 0.28223 47 A22 -0.06201 0.06201 -0.00012 0.28491 48 A23 0.02956 -0.02956 -0.00849 0.29762 49 A24 0.00319 -0.00319 -0.00323 0.30756 50 A25 0.03985 -0.03985 -0.00172 0.35600 51 A26 0.06775 -0.06775 -0.00004 0.35605 52 A27 -0.15645 0.15645 0.00021 0.35824 53 A28 0.03712 -0.03712 0.00007 0.35824 54 A29 0.02599 -0.02599 -0.00366 0.35870 55 A30 0.02192 -0.02192 -0.00044 0.35885 56 A31 0.03504 -0.03504 0.00041 0.36019 57 A32 0.06667 -0.06667 -0.00002 0.36020 58 A33 -0.15475 0.15475 -0.00098 0.37069 59 A34 0.03623 -0.03623 -0.00026 0.37070 60 A35 0.06947 -0.06947 0.04410 0.52622 61 A36 -0.06153 0.06153 0.00053 0.55655 62 A37 -0.00509 0.00509 0.01158 1.10300 63 A38 0.01447 -0.01447 0.00042 1.10342 64 A39 0.01291 -0.01291 0.000001000.00000 65 A40 0.02628 -0.02628 0.000001000.00000 66 A41 0.00893 -0.00893 0.000001000.00000 67 A42 -0.04673 0.04673 0.000001000.00000 68 A43 -0.00929 0.00929 0.000001000.00000 69 A44 0.02611 -0.02611 0.000001000.00000 70 A45 0.01587 -0.01587 0.000001000.00000 71 A46 0.01163 -0.01163 0.000001000.00000 72 A47 -0.04723 0.04723 0.000001000.00000 73 A48 -0.00864 0.00864 0.000001000.00000 74 A49 0.00879 -0.00879 0.000001000.00000 75 D1 -0.16911 0.16911 0.000001000.00000 76 D2 -0.04101 0.04101 0.000001000.00000 77 D3 0.12280 -0.12280 0.000001000.00000 78 D4 0.12503 -0.12503 0.000001000.00000 79 D5 0.07611 -0.07611 0.000001000.00000 80 D6 -0.03990 0.03990 0.000001000.00000 81 D7 -0.03768 0.03768 0.000001000.00000 82 D8 -0.08659 0.08659 0.000001000.00000 83 D9 0.16978 -0.16978 0.000001000.00000 84 D10 0.04455 -0.04455 0.000001000.00000 85 D11 -0.12471 0.12471 0.000001000.00000 86 D12 -0.12411 0.12411 0.000001000.00000 87 D13 -0.05858 0.05858 0.000001000.00000 88 D14 0.03484 -0.03484 0.000001000.00000 89 D15 0.03544 -0.03544 0.000001000.00000 90 D16 0.10098 -0.10098 0.000001000.00000 91 D17 0.00116 -0.00116 0.000001000.00000 92 D18 0.10428 -0.10428 0.000001000.00000 93 D19 0.07343 -0.07343 0.000001000.00000 94 D20 -0.10332 0.10332 0.000001000.00000 95 D21 -0.00020 0.00020 0.000001000.00000 96 D22 -0.03104 0.03104 0.000001000.00000 97 D23 -0.07140 0.07140 0.000001000.00000 98 D24 0.03172 -0.03172 0.000001000.00000 99 D25 0.00088 -0.00088 0.000001000.00000 100 D26 0.00049 -0.00049 0.000001000.00000 101 D27 -0.08506 0.08506 0.000001000.00000 102 D28 -0.14621 0.14621 0.000001000.00000 103 D29 0.09281 -0.09281 0.000001000.00000 104 D30 0.00726 -0.00726 0.000001000.00000 105 D31 -0.05389 0.05389 0.000001000.00000 106 D32 0.12796 -0.12796 0.000001000.00000 107 D33 0.04241 -0.04241 0.000001000.00000 108 D34 -0.01875 0.01875 0.000001000.00000 109 D35 -0.00293 0.00293 0.000001000.00000 110 D36 0.08155 -0.08155 0.000001000.00000 111 D37 0.14056 -0.14056 0.000001000.00000 112 D38 -0.09284 0.09284 0.000001000.00000 113 D39 -0.00836 0.00836 0.000001000.00000 114 D40 0.05065 -0.05065 0.000001000.00000 115 D41 -0.12477 0.12477 0.000001000.00000 116 D42 -0.04028 0.04028 0.000001000.00000 117 D43 0.01873 -0.01873 0.000001000.00000 118 D44 0.05237 -0.05237 0.000001000.00000 119 D45 0.01744 -0.01744 0.000001000.00000 120 D46 0.04450 -0.04450 0.000001000.00000 121 D47 0.01132 -0.01132 0.000001000.00000 122 D48 -0.02361 0.02361 0.000001000.00000 123 D49 0.00345 -0.00345 0.000001000.00000 124 D50 -0.00115 0.00115 0.000001000.00000 125 D51 -0.05079 0.05079 0.000001000.00000 126 D52 0.04843 -0.04843 0.000001000.00000 127 D53 -0.00121 0.00121 0.000001000.00000 128 D54 -0.01318 0.01318 0.000001000.00000 129 D55 -0.03588 0.03588 0.000001000.00000 130 D56 -0.04507 0.04507 0.000001000.00000 131 D57 0.00458 -0.00458 0.000001000.00000 132 D58 -0.01812 0.01812 0.000001000.00000 133 D59 -0.02731 0.02731 0.000001000.00000 134 D60 0.02510 -0.02510 0.000001000.00000 135 D61 0.00240 -0.00240 0.000001000.00000 136 D62 -0.00679 0.00679 0.000001000.00000 137 D63 -0.06791 0.06791 0.000001000.00000 138 D64 -0.02679 0.02679 0.000001000.00000 139 D65 -0.01448 0.01448 0.000001000.00000 140 D66 0.02664 -0.02664 0.000001000.00000 141 D67 -0.04236 0.04236 0.000001000.00000 142 D68 -0.00125 0.00125 0.000001000.00000 143 D69 0.05941 -0.05941 0.000001000.00000 144 D70 0.02769 -0.02769 0.000001000.00000 145 D71 0.05027 -0.05027 0.000001000.00000 146 D72 0.02448 -0.02448 0.000001000.00000 147 D73 -0.00724 0.00724 0.000001000.00000 148 D74 0.01535 -0.01535 0.000001000.00000 149 D75 0.00306 -0.00306 0.000001000.00000 150 D76 -0.02867 0.02867 0.000001000.00000 151 D77 -0.00608 0.00608 0.000001000.00000 152 D78 0.00183 -0.00183 0.000001000.00000 153 D79 -0.00780 0.00780 0.000001000.00000 154 D80 0.02649 -0.02649 0.000001000.00000 155 D81 0.01013 -0.01013 0.000001000.00000 156 D82 0.00050 -0.00050 0.000001000.00000 157 D83 0.03478 -0.03478 0.000001000.00000 158 D84 -0.02410 0.02410 0.000001000.00000 159 D85 -0.03374 0.03374 0.000001000.00000 160 D86 0.00055 -0.00055 0.000001000.00000 RFO step: Lambda0=2.588197030D-01 Lambda=-2.57807634D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.310 Iteration 1 RMS(Cart)= 0.02789604 RMS(Int)= 0.00072852 Iteration 2 RMS(Cart)= 0.00072972 RMS(Int)= 0.00028770 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00028770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47938 0.08438 0.00000 -0.01763 -0.01794 2.46144 R2 2.85305 -0.00801 0.00000 -0.00073 -0.00069 2.85237 R3 2.25352 0.01819 0.00000 0.00081 0.00081 2.25434 R4 2.47919 0.08505 0.00000 -0.01759 -0.01788 2.46131 R5 2.85342 -0.00745 0.00000 -0.00040 -0.00032 2.85310 R6 2.25344 0.01789 0.00000 0.00078 0.00078 2.25422 R7 2.92557 0.02206 0.00000 -0.00076 0.00039 2.92596 R8 2.03612 -0.00747 0.00000 -0.00110 -0.00110 2.03501 R9 3.85190 -0.05808 0.00000 0.16481 0.16503 4.01693 R10 2.03624 -0.00745 0.00000 -0.00113 -0.00113 2.03510 R11 3.90163 -0.05927 0.00000 0.17403 0.17418 4.07581 R12 2.83787 -0.03556 0.00000 -0.01250 -0.01263 2.82524 R13 3.03922 -0.14863 0.00000 0.08665 0.08621 3.12543 R14 2.02272 -0.00191 0.00000 -0.00022 -0.00022 2.02250 R15 2.04094 0.00122 0.00000 0.00061 0.00061 2.04156 R16 2.96845 -0.02247 0.00000 0.00730 0.00720 2.97566 R17 2.83745 -0.03572 0.00000 -0.01251 -0.01265 2.82480 R18 2.04120 0.00146 0.00000 0.00062 0.00062 2.04182 R19 2.96793 -0.02263 0.00000 0.00725 0.00716 2.97508 R20 2.02265 -0.00200 0.00000 -0.00024 -0.00024 2.02242 R21 2.04445 -0.00351 0.00000 -0.00086 -0.00086 2.04358 R22 2.04387 0.00039 0.00000 0.00009 0.00009 2.04396 R23 3.10080 -0.04113 0.00000 0.03059 0.03027 3.13107 R24 2.04456 -0.00339 0.00000 -0.00085 -0.00085 2.04371 R25 2.04373 0.00024 0.00000 0.00007 0.00007 2.04380 A1 1.95930 -0.03996 0.00000 0.00395 0.00310 1.96240 A2 2.03294 0.04485 0.00000 -0.01470 -0.01465 2.01830 A3 2.26110 -0.00007 0.00000 0.00179 0.00193 2.26303 A4 1.79468 0.03181 0.00000 -0.03736 -0.03833 1.75634 A5 1.96006 -0.03950 0.00000 0.00411 0.00330 1.96336 A6 2.03237 0.04475 0.00000 -0.01473 -0.01469 2.01767 A7 2.26022 -0.00056 0.00000 0.00167 0.00179 2.26201 A8 1.73782 0.02826 0.00000 -0.01516 -0.01578 1.72204 A9 2.35487 -0.02563 0.00000 0.04914 0.04933 2.40420 A10 1.82582 0.00130 0.00000 -0.02143 -0.02179 1.80404 A11 1.83988 -0.00101 0.00000 0.00122 0.00096 1.84084 A12 1.80440 -0.00463 0.00000 -0.01844 -0.01840 1.78600 A13 1.83668 0.00571 0.00000 -0.01072 -0.01073 1.82595 A14 1.73842 0.02937 0.00000 -0.01482 -0.01538 1.72304 A15 2.35490 -0.02590 0.00000 0.04892 0.04906 2.40396 A16 1.81461 0.00032 0.00000 -0.02207 -0.02230 1.79231 A17 1.84135 -0.00066 0.00000 0.00135 0.00111 1.84246 A18 1.84809 -0.00882 0.00000 -0.01232 -0.01231 1.83578 A19 1.81984 0.00689 0.00000 -0.01239 -0.01231 1.80753 A20 1.90244 0.02144 0.00000 -0.02013 -0.02076 1.88169 A21 2.10772 -0.00340 0.00000 0.00086 0.00114 2.10886 A22 2.27096 -0.01768 0.00000 0.01848 0.01878 2.28974 A23 1.74725 0.00651 0.00000 -0.01437 -0.01425 1.73300 A24 1.83585 -0.00859 0.00000 -0.01227 -0.01239 1.82346 A25 1.80743 0.00867 0.00000 -0.02013 -0.02022 1.78721 A26 1.86619 0.01512 0.00000 -0.01817 -0.01871 1.84749 A27 2.24024 -0.02706 0.00000 0.06479 0.06490 2.30514 A28 1.91999 0.00629 0.00000 -0.01358 -0.01417 1.90582 A29 1.76407 0.00656 0.00000 -0.01237 -0.01244 1.75164 A30 1.79178 -0.00595 0.00000 -0.01968 -0.01984 1.77193 A31 1.82476 0.00778 0.00000 -0.01810 -0.01836 1.80640 A32 1.86491 0.01469 0.00000 -0.01833 -0.01885 1.84606 A33 2.24228 -0.02654 0.00000 0.06465 0.06477 2.30705 A34 1.91918 0.00595 0.00000 -0.01379 -0.01440 1.90478 A35 1.90177 0.02096 0.00000 -0.02042 -0.02106 1.88072 A36 2.27149 -0.01736 0.00000 0.01861 0.01890 2.29039 A37 2.10788 -0.00324 0.00000 0.00103 0.00131 2.10919 A38 1.86245 0.00383 0.00000 -0.00457 -0.00427 1.85818 A39 1.84967 0.00328 0.00000 -0.00548 -0.00532 1.84435 A40 1.87626 -0.00055 0.00000 -0.01146 -0.01201 1.86424 A41 1.88244 0.00176 0.00000 -0.00101 -0.00120 1.88124 A42 2.03776 -0.00166 0.00000 0.01867 0.01868 2.05644 A43 1.94465 -0.00574 0.00000 0.00128 0.00140 1.94605 A44 1.87599 -0.00063 0.00000 -0.01160 -0.01215 1.86384 A45 1.86404 0.00422 0.00000 -0.00459 -0.00429 1.85975 A46 1.84829 0.00298 0.00000 -0.00527 -0.00512 1.84318 A47 2.03722 -0.00181 0.00000 0.01873 0.01875 2.05597 A48 1.94530 -0.00552 0.00000 0.00133 0.00143 1.94673 A49 1.88233 0.00166 0.00000 -0.00115 -0.00134 1.88099 D1 0.64051 -0.01477 0.00000 0.07650 0.07596 0.71647 D2 -2.73582 0.00332 0.00000 0.04240 0.04215 -2.69367 D3 -0.38885 0.01379 0.00000 -0.05053 -0.05060 -0.43945 D4 1.76625 0.02877 0.00000 -0.02548 -0.02537 1.74088 D5 -2.29404 0.01363 0.00000 -0.02678 -0.02735 -2.32140 D6 3.02615 -0.01371 0.00000 -0.00808 -0.00804 3.01810 D7 -1.10194 0.00127 0.00000 0.01697 0.01719 -1.08475 D8 1.12095 -0.01387 0.00000 0.01566 0.01521 1.13616 D9 -0.63940 0.01498 0.00000 -0.07647 -0.07594 -0.71534 D10 2.73976 -0.00235 0.00000 -0.04279 -0.04252 2.69724 D11 0.38581 -0.01481 0.00000 0.05033 0.05036 0.43617 D12 -1.76606 -0.02802 0.00000 0.02598 0.02596 -1.74010 D13 2.24723 -0.01029 0.00000 0.02037 0.02092 2.26816 D14 -3.03237 0.01196 0.00000 0.00836 0.00828 -3.02409 D15 1.09895 -0.00126 0.00000 -0.01598 -0.01612 1.08283 D16 -1.17094 0.01648 0.00000 -0.02159 -0.02116 -1.19210 D17 0.00166 0.00059 0.00000 0.00009 0.00011 0.00177 D18 -2.48027 0.01281 0.00000 -0.05031 -0.05010 -2.53037 D19 1.88000 0.00893 0.00000 -0.03213 -0.03201 1.84799 D20 2.48223 -0.01232 0.00000 0.05039 0.05021 2.53244 D21 0.00030 -0.00011 0.00000 -0.00002 0.00000 0.00030 D22 -1.92261 -0.00398 0.00000 0.01816 0.01809 -1.90453 D23 -1.87707 -0.00818 0.00000 0.03203 0.03192 -1.84515 D24 1.92419 0.00403 0.00000 -0.01837 -0.01829 1.90589 D25 0.00127 0.00015 0.00000 -0.00019 -0.00021 0.00107 D26 -2.98653 -0.00644 0.00000 -0.00295 -0.00302 -2.98955 D27 1.37178 -0.02240 0.00000 0.02617 0.02610 1.39788 D28 -0.63223 -0.02947 0.00000 0.05563 0.05542 -0.57681 D29 -1.17477 0.02293 0.00000 -0.03196 -0.03195 -1.20672 D30 -3.09964 0.00697 0.00000 -0.00283 -0.00283 -3.10248 D31 1.17953 -0.00010 0.00000 0.02662 0.02649 1.20602 D32 0.75149 0.02210 0.00000 -0.04142 -0.04131 0.71017 D33 -1.17339 0.00614 0.00000 -0.01229 -0.01220 -1.18558 D34 3.10578 -0.00093 0.00000 0.01717 0.01713 3.12291 D35 2.98684 0.00585 0.00000 0.00312 0.00320 2.99004 D36 -1.36283 0.02195 0.00000 -0.02519 -0.02519 -1.38802 D37 0.65262 0.02912 0.00000 -0.05349 -0.05346 0.59915 D38 1.16383 -0.02340 0.00000 0.03126 0.03136 1.19518 D39 3.09733 -0.00730 0.00000 0.00295 0.00298 3.10031 D40 -1.17040 -0.00013 0.00000 -0.02535 -0.02530 -1.19570 D41 -0.77429 -0.02207 0.00000 0.03946 0.03952 -0.73477 D42 1.15922 -0.00597 0.00000 0.01115 0.01114 1.17036 D43 -3.10852 0.00120 0.00000 -0.01715 -0.01714 -3.12566 D44 -1.20551 0.00121 0.00000 -0.02578 -0.02511 -1.23063 D45 -3.11515 0.00356 0.00000 -0.00152 -0.00125 -3.11641 D46 0.82620 0.00371 0.00000 -0.02969 -0.02947 0.79674 D47 1.99826 -0.00356 0.00000 -0.01460 -0.01426 1.98401 D48 0.08862 -0.00121 0.00000 0.00966 0.00961 0.09823 D49 -2.25321 -0.00106 0.00000 -0.01851 -0.01861 -2.27182 D50 -0.00112 -0.00024 0.00000 0.00041 0.00041 -0.00070 D51 -3.07304 -0.00642 0.00000 0.01400 0.01389 -3.05915 D52 3.07059 0.00603 0.00000 -0.01321 -0.01308 3.05752 D53 -0.00133 -0.00016 0.00000 0.00039 0.00040 -0.00093 D54 -1.01088 0.00499 0.00000 0.01349 0.01314 -0.99774 D55 -3.01400 -0.00027 0.00000 0.01925 0.01885 -2.99514 D56 1.18789 0.00498 0.00000 0.02639 0.02591 1.21380 D57 -3.01634 0.00432 0.00000 0.01274 0.01299 -3.00336 D58 1.26373 -0.00093 0.00000 0.01850 0.01869 1.28243 D59 -0.81757 0.00432 0.00000 0.02564 0.02575 -0.79182 D60 0.94386 0.00201 0.00000 -0.01589 -0.01583 0.92803 D61 -1.05925 -0.00325 0.00000 -0.01013 -0.01012 -1.06937 D62 -3.14055 0.00200 0.00000 -0.00299 -0.00306 3.13957 D63 1.25042 -0.00319 0.00000 0.03282 0.03228 1.28269 D64 -1.95315 0.00152 0.00000 0.02166 0.02143 -1.93172 D65 3.11821 -0.00281 0.00000 0.00133 0.00108 3.11929 D66 -0.08536 0.00190 0.00000 -0.00983 -0.00976 -0.09512 D67 -0.82393 -0.00349 0.00000 0.02866 0.02838 -0.79555 D68 2.25569 0.00122 0.00000 0.01751 0.01754 2.27323 D69 -1.23431 -0.00341 0.00000 -0.03336 -0.03298 -1.26728 D70 0.96462 -0.00341 0.00000 -0.02049 -0.02024 0.94439 D71 2.96768 0.00178 0.00000 -0.02633 -0.02603 2.94166 D72 0.81419 -0.00452 0.00000 -0.02454 -0.02458 0.78961 D73 3.01312 -0.00451 0.00000 -0.01167 -0.01184 3.00128 D74 -1.26700 0.00067 0.00000 -0.01751 -0.01763 -1.28464 D75 3.13627 -0.00277 0.00000 0.00327 0.00334 3.13960 D76 -0.94799 -0.00277 0.00000 0.01614 0.01608 -0.93192 D77 1.05507 0.00242 0.00000 0.01030 0.01029 1.06536 D78 0.00205 0.00030 0.00000 -0.00046 -0.00046 0.00160 D79 -2.08994 -0.00351 0.00000 0.00210 0.00229 -2.08766 D80 2.02005 0.00054 0.00000 -0.01289 -0.01289 2.00716 D81 2.09255 0.00376 0.00000 -0.00293 -0.00312 2.08943 D82 0.00055 -0.00005 0.00000 -0.00037 -0.00037 0.00018 D83 -2.17264 0.00399 0.00000 -0.01536 -0.01555 -2.18819 D84 -2.01740 -0.00023 0.00000 0.01215 0.01216 -2.00525 D85 2.17378 -0.00403 0.00000 0.01472 0.01490 2.18868 D86 0.00059 0.00001 0.00000 -0.00027 -0.00028 0.00031 Item Value Threshold Converged? Maximum Force 0.148627 0.000450 NO RMS Force 0.021617 0.000300 NO Maximum Displacement 0.084579 0.001800 NO RMS Displacement 0.027828 0.001200 NO Predicted change in Energy= 6.562227D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.668061 -0.972169 -0.232261 2 8 0 2.497917 0.031685 -0.217468 3 6 0 1.664560 1.032568 -0.230660 4 6 0 0.501332 0.803349 -1.165455 5 6 0 0.505685 -0.744995 -1.167988 6 1 0 0.210326 1.091447 -2.161444 7 1 0 0.216716 -1.033153 -2.164602 8 8 0 2.073209 2.049853 0.239561 9 8 0 2.078347 -1.988085 0.239644 10 6 0 -2.291536 -0.859088 -0.866119 11 6 0 -1.190316 -1.316593 0.035649 12 6 0 -1.192249 1.250550 0.038811 13 6 0 -2.292482 0.794817 -0.864672 14 1 0 -2.954419 -1.563927 -1.323551 15 1 0 -1.201604 -2.395962 -0.008890 16 1 0 -1.207035 2.330165 -0.001872 17 1 0 -2.955341 1.500195 -1.321205 18 6 0 -0.749964 -0.862500 1.477665 19 1 0 0.183168 -1.367597 1.686488 20 1 0 -1.498263 -1.259441 2.150255 21 6 0 -0.749747 0.794392 1.479185 22 1 0 0.183844 1.298444 1.688834 23 1 0 -1.497475 1.190946 2.152505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.302537 0.000000 3 C 2.004741 1.302469 0.000000 4 C 2.320468 2.341046 1.509795 0.000000 5 C 1.509408 2.340023 2.319764 1.548352 0.000000 6 H 3.178875 3.183585 2.417889 1.076884 2.108722 7 H 2.417450 3.182623 3.178614 2.109986 1.076930 8 O 3.085349 2.112406 1.192883 2.449212 3.499929 9 O 1.192943 2.112927 3.084923 3.500483 2.449482 10 C 4.011605 4.914579 4.430899 3.263956 2.815775 11 C 2.891492 3.935097 3.706723 2.966223 2.156823 12 C 3.632539 3.894694 2.877758 2.125668 2.884709 13 C 4.382703 4.893789 4.014558 2.809972 3.208233 14 H 4.786273 5.787690 5.410283 4.191802 3.559096 15 H 3.211239 4.429834 4.474248 3.804369 2.642733 16 H 4.384595 4.365337 3.159456 2.569750 3.708079 17 H 5.354833 5.754370 4.769848 3.529652 4.128323 18 C 2.963565 3.771176 3.512774 3.365542 2.930860 19 H 2.458225 3.307734 3.410392 3.598307 2.939334 20 H 3.972974 4.821056 4.574441 4.387188 3.910397 21 C 3.448998 3.742684 2.968026 2.925646 3.309584 22 H 3.324032 3.254781 2.438784 2.914255 3.527131 23 H 4.515174 4.787882 3.962704 3.892855 4.334304 6 7 8 9 10 6 H 0.000000 7 H 2.124612 0.000000 8 O 3.186487 4.327990 0.000000 9 O 4.328769 3.187156 4.037941 0.000000 10 C 3.426625 2.829785 5.360547 4.646851 0.000000 11 C 3.547910 2.627010 4.693095 3.343153 1.495053 12 C 2.614125 3.472105 3.367848 4.607156 2.545172 13 C 2.834370 3.365616 4.674795 5.297943 1.653906 14 H 4.215291 3.323429 6.385904 5.286985 1.070260 15 H 4.334634 2.918214 5.527332 3.314545 2.069970 16 H 2.864801 4.244571 3.301040 5.431330 3.477700 17 H 3.300685 4.146217 5.293810 6.319996 2.492780 18 C 4.240657 3.772227 4.240873 3.286180 2.805313 19 H 4.566641 3.865730 4.164711 2.463750 3.591454 20 H 5.199682 4.648694 5.230449 4.119890 3.144532 21 C 3.776792 4.189410 3.328954 4.156532 3.257539 22 H 3.855929 4.504042 2.496940 4.060857 4.160557 23 H 4.640758 5.149998 4.140877 5.152841 3.734335 11 12 13 14 15 11 C 0.000000 12 C 2.567146 0.000000 13 C 2.546252 1.494820 0.000000 14 H 2.240682 3.589228 2.492469 0.000000 15 H 1.080346 3.646836 3.479001 2.343710 0.000000 16 H 3.646989 1.080482 2.068795 4.468125 4.726135 17 H 3.590356 2.240638 1.070216 3.064123 4.469653 18 C 1.574649 2.594397 3.257699 3.632965 2.182963 19 H 2.148099 3.385455 4.160924 4.352394 2.418560 20 H 2.137676 3.294222 3.733704 3.778946 2.457966 21 C 2.595025 1.574346 2.806011 4.275228 3.549211 22 H 3.385226 2.149070 3.592523 5.207334 4.295389 23 H 3.295933 2.136450 3.145204 4.668509 4.198222 16 17 18 19 20 16 H 0.000000 17 H 2.342235 0.000000 18 C 3.548387 4.275475 0.000000 19 H 4.296123 5.207752 1.081418 0.000000 20 H 4.195442 4.667944 1.081616 1.747567 0.000000 21 C 2.182027 3.633866 1.656892 2.363790 2.286665 22 H 2.420223 4.353794 2.363529 2.666042 3.095992 23 H 2.454285 3.779903 2.287099 3.096429 2.450387 21 22 23 21 C 0.000000 22 H 1.081487 0.000000 23 H 1.081532 1.747393 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437282 1.022040 -0.215981 2 8 0 -2.302940 0.048847 -0.204436 3 6 0 -1.506153 -0.981238 -0.182480 4 6 0 -0.314654 -0.809338 -1.093668 5 6 0 -0.263080 0.737916 -1.120876 6 1 0 -0.011874 -1.124228 -2.077968 7 1 0 0.058470 0.998897 -2.114995 8 8 0 -1.961727 -1.975291 0.294260 9 8 0 -1.821169 2.059694 0.230133 10 6 0 2.528928 0.757072 -0.756303 11 6 0 1.424902 1.268597 0.112404 12 6 0 1.334137 -1.296567 0.156356 13 6 0 2.470166 -0.895557 -0.728583 14 1 0 3.226944 1.430057 -1.209425 15 1 0 1.476127 2.345981 0.051012 16 1 0 1.310873 -2.376550 0.133166 17 1 0 3.117256 -1.631677 -1.158424 18 6 0 0.936087 0.854651 1.550885 19 1 0 0.017322 1.396163 1.730048 20 1 0 1.682884 1.235789 2.234202 21 6 0 0.876055 -0.800920 1.578699 22 1 0 -0.079600 -1.267743 1.774694 23 1 0 1.593634 -1.212627 2.275325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2635310 0.8002297 0.6616835 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.5576426421 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.50D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002042 -0.000226 0.001332 Ang= 0.28 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.382898011 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0035 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 0.017778461 -0.166153093 -0.067005834 2 8 0.022971030 0.000212161 0.020703221 3 6 0.017265322 0.166508792 -0.065301069 4 6 -0.062999704 -0.085311589 0.054650577 5 6 -0.057440267 0.075847506 0.051656049 6 1 0.018146093 0.035005161 0.013781770 7 1 0.019136960 -0.034855300 0.013494157 8 8 -0.024334816 0.026647438 0.018702575 9 8 -0.023873859 -0.026829701 0.018963843 10 6 0.033344165 0.161086212 0.059015243 11 6 0.006333209 -0.019913904 -0.056014678 12 6 0.007812171 0.029293306 -0.057082777 13 6 0.033150459 -0.160988274 0.057949639 14 1 0.002458905 0.006562257 -0.008957880 15 1 0.012288778 -0.002113210 0.001978215 16 1 0.009713643 0.002369955 0.003798814 17 1 0.002391109 -0.006609853 -0.008732215 18 6 -0.016496752 0.040542347 -0.030812951 19 1 0.000179041 0.009381122 0.002368594 20 1 -0.001017677 0.006057970 0.002927020 21 6 -0.015956934 -0.041469987 -0.031606438 22 1 0.000081514 -0.009173447 0.002737795 23 1 -0.000930852 -0.006095868 0.002786331 ------------------------------------------------------------------- Cartesian Forces: Max 0.166508792 RMS 0.050178599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.146219454 RMS 0.023364476 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 --- -0.02470 0.00318 0.00366 0.00577 0.00582 Eigenvalues --- 0.01126 0.01300 0.01842 0.02238 0.02690 Eigenvalues --- 0.02931 0.02981 0.03619 0.03735 0.03865 Eigenvalues --- 0.04529 0.04777 0.05280 0.05362 0.05752 Eigenvalues --- 0.06459 0.06947 0.07026 0.07257 0.07569 Eigenvalues --- 0.07680 0.09546 0.09799 0.10589 0.11954 Eigenvalues --- 0.12105 0.12580 0.13723 0.13897 0.15536 Eigenvalues --- 0.15898 0.16264 0.19574 0.21194 0.22217 Eigenvalues --- 0.23112 0.23847 0.24692 0.25672 0.26032 Eigenvalues --- 0.28108 0.28409 0.29469 0.30766 0.35599 Eigenvalues --- 0.35605 0.35824 0.35824 0.35864 0.35885 Eigenvalues --- 0.36019 0.36020 0.37069 0.37070 0.51656 Eigenvalues --- 0.55029 1.10200 1.103421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 D6 D8 D14 1 0.35300 0.32971 -0.24445 -0.23309 0.23293 D16 D68 D49 D2 D10 1 0.21859 0.21378 -0.21003 0.19201 -0.18410 QST in optimization variable space. Eigenvectors 1 and 31 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.14771 -0.14771 -0.26170 0.12105 2 R2 -0.02244 0.02244 -0.00013 0.00318 3 R3 0.01199 -0.01199 0.00005 0.00366 4 R4 0.14831 -0.14831 -0.00093 0.00577 5 R5 -0.02127 0.02127 -0.00051 0.00582 6 R6 0.01181 -0.01181 -0.00005 0.01126 7 R7 0.04218 -0.04218 -0.00004 0.01300 8 R8 -0.01352 0.01352 0.00608 0.01842 9 R9 -0.31152 0.31152 0.00708 0.02238 10 R10 -0.01346 0.01346 0.00009 0.02690 11 R11 -0.31682 0.31682 -0.00049 0.02931 12 R12 -0.07163 0.07163 0.00169 0.02981 13 R13 -0.45627 0.45627 0.00018 0.03619 14 R14 -0.00340 0.00340 0.00094 0.03735 15 R15 0.00189 -0.00189 0.00001 0.03865 16 R16 -0.06829 0.06829 -0.00184 0.04529 17 R17 -0.07243 0.07243 -0.00016 0.04777 18 R18 0.00234 -0.00234 0.00042 0.05280 19 R19 -0.06924 0.06924 -0.00216 0.05362 20 R20 -0.00355 0.00355 -0.00279 0.05752 21 R21 -0.00615 0.00615 -0.00129 0.06459 22 R22 0.00069 -0.00069 -0.00245 0.06947 23 R23 -0.15818 0.15818 -0.00150 0.07026 24 R24 -0.00593 0.00593 0.00012 0.07257 25 R25 0.00041 -0.00041 -0.00370 0.07569 26 A1 -0.11570 0.11570 -0.00019 0.07680 27 A2 0.14566 -0.14566 0.00044 0.09546 28 A3 0.01451 -0.01451 -0.00932 0.09799 29 A4 0.16391 -0.16391 0.00726 0.10589 30 A5 -0.11448 0.11448 0.02033 0.11954 31 A6 0.14505 -0.14505 0.00208 -0.02470 32 A7 0.01282 -0.01282 0.00134 0.12580 33 A8 0.07881 -0.07881 -0.00203 0.13723 34 A9 -0.09860 0.09860 -0.01255 0.13897 35 A10 0.02783 -0.02783 -0.02555 0.15536 36 A11 0.01562 -0.01562 -0.00001 0.15898 37 A12 0.01522 -0.01522 -0.02431 0.16264 38 A13 -0.00804 0.00804 0.00008 0.19574 39 A14 0.08071 -0.08071 -0.00139 0.21194 40 A15 -0.09909 0.09909 0.01285 0.22217 41 A16 0.02589 -0.02589 -0.01233 0.23112 42 A17 0.01874 -0.01874 0.00015 0.23847 43 A18 -0.00417 0.00417 0.00006 0.24692 44 A19 -0.00506 0.00506 0.00146 0.25672 45 A20 0.08201 -0.08201 -0.00993 0.26032 46 A21 -0.00782 0.00782 -0.00007 0.28108 47 A22 -0.06992 0.06992 -0.00010 0.28409 48 A23 0.01556 -0.01556 -0.01215 0.29469 49 A24 -0.02574 0.02574 -0.00071 0.30766 50 A25 0.02975 -0.02975 -0.00139 0.35599 51 A26 0.07944 -0.07944 0.00001 0.35605 52 A27 -0.13493 0.13493 0.00012 0.35824 53 A28 0.04142 -0.04142 0.00001 0.35824 54 A29 0.01448 -0.01448 -0.00282 0.35864 55 A30 -0.00926 0.00926 -0.00023 0.35885 56 A31 0.02654 -0.02654 0.00064 0.36019 57 A32 0.07689 -0.07689 0.00004 0.36020 58 A33 -0.13160 0.13160 -0.00072 0.37069 59 A34 0.03939 -0.03939 -0.00013 0.37070 60 A35 0.08019 -0.08019 0.04336 0.51656 61 A36 -0.06870 0.06870 0.00038 0.55029 62 A37 -0.00721 0.00721 0.01261 1.10200 63 A38 0.01197 -0.01197 0.00010 1.10342 64 A39 0.00920 -0.00920 0.000001000.00000 65 A40 0.02386 -0.02386 0.000001000.00000 66 A41 0.01597 -0.01597 0.000001000.00000 67 A42 -0.04249 0.04249 0.000001000.00000 68 A43 -0.01216 0.01216 0.000001000.00000 69 A44 0.02317 -0.02317 0.000001000.00000 70 A45 0.01466 -0.01466 0.000001000.00000 71 A46 0.00714 -0.00714 0.000001000.00000 72 A47 -0.04328 0.04328 0.000001000.00000 73 A48 -0.01087 0.01087 0.000001000.00000 74 A49 0.01542 -0.01542 0.000001000.00000 75 D1 -0.10202 0.10202 0.000001000.00000 76 D2 0.04634 -0.04634 0.000001000.00000 77 D3 0.09365 -0.09365 0.000001000.00000 78 D4 0.14906 -0.14906 0.000001000.00000 79 D5 0.06891 -0.06891 0.000001000.00000 80 D6 -0.10151 0.10151 0.000001000.00000 81 D7 -0.04610 0.04610 0.000001000.00000 82 D8 -0.12625 0.12625 0.000001000.00000 83 D9 0.10345 -0.10345 0.000001000.00000 84 D10 -0.03986 0.03986 0.000001000.00000 85 D11 -0.09797 0.09797 0.000001000.00000 86 D12 -0.14595 0.14595 0.000001000.00000 87 D13 -0.05322 0.05322 0.000001000.00000 88 D14 0.09164 -0.09164 0.000001000.00000 89 D15 0.04367 -0.04367 0.000001000.00000 90 D16 0.13640 -0.13640 0.000001000.00000 91 D17 0.00249 -0.00249 0.000001000.00000 92 D18 0.05525 -0.05525 0.000001000.00000 93 D19 0.05528 -0.05528 0.000001000.00000 94 D20 -0.05329 0.05329 0.000001000.00000 95 D21 -0.00054 0.00054 0.000001000.00000 96 D22 -0.00051 0.00051 0.000001000.00000 97 D23 -0.05131 0.05131 0.000001000.00000 98 D24 0.00145 -0.00145 0.000001000.00000 99 D25 0.00148 -0.00148 0.000001000.00000 100 D26 -0.00415 0.00415 0.000001000.00000 101 D27 -0.08675 0.08675 0.000001000.00000 102 D28 -0.13461 0.13461 0.000001000.00000 103 D29 0.09176 -0.09176 0.000001000.00000 104 D30 0.00916 -0.00916 0.000001000.00000 105 D31 -0.03870 0.03870 0.000001000.00000 106 D32 0.11149 -0.11149 0.000001000.00000 107 D33 0.02889 -0.02889 0.000001000.00000 108 D34 -0.01897 0.01897 0.000001000.00000 109 D35 -0.00022 0.00022 0.000001000.00000 110 D36 0.08282 -0.08282 0.000001000.00000 111 D37 0.13022 -0.13022 0.000001000.00000 112 D38 -0.09443 0.09443 0.000001000.00000 113 D39 -0.01140 0.01140 0.000001000.00000 114 D40 0.03600 -0.03600 0.000001000.00000 115 D41 -0.11156 0.11156 0.000001000.00000 116 D42 -0.02853 0.02853 0.000001000.00000 117 D43 0.01887 -0.01887 0.000001000.00000 118 D44 0.02964 -0.02964 0.000001000.00000 119 D45 0.03075 -0.03075 0.000001000.00000 120 D46 0.00631 -0.00631 0.000001000.00000 121 D47 -0.02105 0.02105 0.000001000.00000 122 D48 -0.01994 0.01994 0.000001000.00000 123 D49 -0.04438 0.04438 0.000001000.00000 124 D50 -0.00148 0.00148 0.000001000.00000 125 D51 -0.06436 0.06436 0.000001000.00000 126 D52 0.06113 -0.06113 0.000001000.00000 127 D53 -0.00175 0.00175 0.000001000.00000 128 D54 0.00864 -0.00864 0.000001000.00000 129 D55 -0.01890 0.01890 0.000001000.00000 130 D56 -0.02110 0.02110 0.000001000.00000 131 D57 0.04191 -0.04191 0.000001000.00000 132 D58 0.01437 -0.01437 0.000001000.00000 133 D59 0.01217 -0.01217 0.000001000.00000 134 D60 0.00836 -0.00836 0.000001000.00000 135 D61 -0.01919 0.01919 0.000001000.00000 136 D62 -0.02138 0.02138 0.000001000.00000 137 D63 -0.04068 0.04068 0.000001000.00000 138 D64 0.01028 -0.01028 0.000001000.00000 139 D65 -0.02516 0.02516 0.000001000.00000 140 D66 0.02580 -0.02580 0.000001000.00000 141 D67 -0.00384 0.00384 0.000001000.00000 142 D68 0.04712 -0.04712 0.000001000.00000 143 D69 0.02980 -0.02980 0.000001000.00000 144 D70 0.00033 -0.00033 0.000001000.00000 145 D71 0.02751 -0.02751 0.000001000.00000 146 D72 -0.01602 0.01602 0.000001000.00000 147 D73 -0.04548 0.04548 0.000001000.00000 148 D74 -0.01830 0.01830 0.000001000.00000 149 D75 0.01425 -0.01425 0.000001000.00000 150 D76 -0.01521 0.01521 0.000001000.00000 151 D77 0.01197 -0.01197 0.000001000.00000 152 D78 0.00276 -0.00276 0.000001000.00000 153 D79 -0.00634 0.00634 0.000001000.00000 154 D80 0.01901 -0.01901 0.000001000.00000 155 D81 0.00943 -0.00943 0.000001000.00000 156 D82 0.00033 -0.00033 0.000001000.00000 157 D83 0.02567 -0.02567 0.000001000.00000 158 D84 -0.01565 0.01565 0.000001000.00000 159 D85 -0.02476 0.02476 0.000001000.00000 160 D86 0.00059 -0.00059 0.000001000.00000 RFO step: Lambda0=3.291309358D-01 Lambda=-1.97976839D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.220 Iteration 1 RMS(Cart)= 0.02645040 RMS(Int)= 0.00041671 Iteration 2 RMS(Cart)= 0.00044727 RMS(Int)= 0.00014856 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00014856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46144 0.09936 0.00000 -0.02055 -0.02071 2.44072 R2 2.85237 -0.00840 0.00000 0.00198 0.00200 2.85437 R3 2.25434 0.02214 0.00000 0.00015 0.00015 2.25449 R4 2.46131 0.10000 0.00000 -0.02065 -0.02080 2.44051 R5 2.85310 -0.00772 0.00000 0.00211 0.00214 2.85524 R6 2.25422 0.02176 0.00000 0.00014 0.00014 2.25436 R7 2.92596 0.01929 0.00000 -0.01611 -0.01551 2.91046 R8 2.03501 -0.00829 0.00000 0.00059 0.00059 2.03561 R9 4.01693 -0.04748 0.00000 0.16538 0.16548 4.18241 R10 2.03510 -0.00830 0.00000 0.00054 0.00054 2.03564 R11 4.07581 -0.04831 0.00000 0.17259 0.17267 4.24848 R12 2.82524 -0.04972 0.00000 -0.01272 -0.01280 2.81244 R13 3.12543 -0.14622 0.00000 0.12235 0.12208 3.24751 R14 2.02250 -0.00202 0.00000 0.00028 0.00028 2.02278 R15 2.04156 0.00190 0.00000 0.00075 0.00075 2.04231 R16 2.97566 -0.02439 0.00000 0.01131 0.01127 2.98693 R17 2.82480 -0.04967 0.00000 -0.01247 -0.01255 2.81225 R18 2.04182 0.00209 0.00000 0.00062 0.00062 2.04244 R19 2.97508 -0.02447 0.00000 0.01154 0.01151 2.98659 R20 2.02242 -0.00211 0.00000 0.00029 0.00029 2.02271 R21 2.04358 -0.00377 0.00000 0.00025 0.00025 2.04384 R22 2.04396 0.00030 0.00000 -0.00017 -0.00017 2.04379 R23 3.13107 -0.04263 0.00000 0.03676 0.03664 3.16771 R24 2.04371 -0.00367 0.00000 0.00019 0.00019 2.04391 R25 2.04380 0.00014 0.00000 -0.00014 -0.00014 2.04366 A1 1.96240 -0.04524 0.00000 0.01302 0.01297 1.97537 A2 2.01830 0.05204 0.00000 -0.01753 -0.01760 2.00070 A3 2.26303 -0.00060 0.00000 -0.00084 -0.00087 2.26216 A4 1.75634 0.03469 0.00000 -0.02993 -0.02999 1.72635 A5 1.96336 -0.04481 0.00000 0.01286 0.01282 1.97619 A6 2.01767 0.05197 0.00000 -0.01737 -0.01744 2.00023 A7 2.26201 -0.00111 0.00000 -0.00065 -0.00068 2.26132 A8 1.72204 0.03334 0.00000 -0.01116 -0.01134 1.71070 A9 2.40420 -0.02829 0.00000 0.03465 0.03468 2.43888 A10 1.80404 0.00062 0.00000 -0.01779 -0.01797 1.78607 A11 1.84084 -0.00302 0.00000 0.00004 -0.00011 1.84073 A12 1.78600 -0.00418 0.00000 -0.01042 -0.01045 1.77555 A13 1.82595 0.00666 0.00000 -0.00650 -0.00643 1.81952 A14 1.72304 0.03443 0.00000 -0.01127 -0.01140 1.71164 A15 2.40396 -0.02850 0.00000 0.03471 0.03471 2.43867 A16 1.79231 -0.00094 0.00000 -0.01815 -0.01826 1.77405 A17 1.84246 -0.00269 0.00000 -0.00021 -0.00034 1.84212 A18 1.83578 -0.00851 0.00000 -0.00472 -0.00475 1.83103 A19 1.80753 0.00794 0.00000 -0.00790 -0.00779 1.79974 A20 1.88169 0.02319 0.00000 -0.02030 -0.02066 1.86103 A21 2.10886 -0.00392 0.00000 0.00093 0.00108 2.10995 A22 2.28974 -0.01879 0.00000 0.01856 0.01872 2.30846 A23 1.73300 0.00764 0.00000 -0.01157 -0.01134 1.72167 A24 1.82346 -0.00853 0.00000 -0.00262 -0.00273 1.82073 A25 1.78721 0.00733 0.00000 -0.01920 -0.01914 1.76807 A26 1.84749 0.01569 0.00000 -0.01785 -0.01814 1.82935 A27 2.30514 -0.02981 0.00000 0.05180 0.05180 2.35694 A28 1.90582 0.00880 0.00000 -0.01084 -0.01110 1.89472 A29 1.75164 0.00807 0.00000 -0.01007 -0.00998 1.74166 A30 1.77193 -0.00596 0.00000 -0.00958 -0.00970 1.76223 A31 1.80640 0.00657 0.00000 -0.01754 -0.01758 1.78882 A32 1.84606 0.01525 0.00000 -0.01755 -0.01783 1.82823 A33 2.30705 -0.02933 0.00000 0.05105 0.05107 2.35811 A34 1.90478 0.00852 0.00000 -0.01053 -0.01082 1.89396 A35 1.88072 0.02261 0.00000 -0.02049 -0.02084 1.85987 A36 2.29039 -0.01844 0.00000 0.01856 0.01873 2.30912 A37 2.10919 -0.00370 0.00000 0.00114 0.00129 2.11049 A38 1.85818 0.00403 0.00000 -0.00276 -0.00262 1.85556 A39 1.84435 0.00262 0.00000 -0.00592 -0.00582 1.83853 A40 1.86424 0.00065 0.00000 -0.00675 -0.00706 1.85718 A41 1.88124 0.00255 0.00000 -0.00142 -0.00152 1.87972 A42 2.05644 -0.00261 0.00000 0.01395 0.01402 2.07046 A43 1.94605 -0.00619 0.00000 0.00055 0.00056 1.94661 A44 1.86384 0.00054 0.00000 -0.00674 -0.00705 1.85679 A45 1.85975 0.00440 0.00000 -0.00319 -0.00303 1.85672 A46 1.84318 0.00237 0.00000 -0.00545 -0.00538 1.83780 A47 2.05597 -0.00275 0.00000 0.01411 0.01417 2.07014 A48 1.94673 -0.00594 0.00000 0.00047 0.00049 1.94722 A49 1.88099 0.00242 0.00000 -0.00152 -0.00162 1.87937 D1 0.71647 -0.01724 0.00000 0.02881 0.02867 0.74514 D2 -2.69367 0.00273 0.00000 0.01115 0.01106 -2.68261 D3 -0.43945 0.01614 0.00000 -0.02296 -0.02304 -0.46249 D4 1.74088 0.03404 0.00000 -0.00650 -0.00640 1.73448 D5 -2.32140 0.01546 0.00000 -0.01053 -0.01089 -2.33229 D6 3.01810 -0.01592 0.00000 0.00054 0.00055 3.01865 D7 -1.08475 0.00199 0.00000 0.01700 0.01719 -1.06756 D8 1.13616 -0.01659 0.00000 0.01297 0.01269 1.14886 D9 -0.71534 0.01751 0.00000 -0.02895 -0.02881 -0.74414 D10 2.69724 -0.00171 0.00000 -0.01208 -0.01199 2.68525 D11 0.43617 -0.01728 0.00000 0.02341 0.02348 0.45965 D12 -1.74010 -0.03331 0.00000 0.00663 0.00657 -1.73353 D13 2.26816 -0.01198 0.00000 0.00531 0.00566 2.27382 D14 -3.02409 0.01406 0.00000 0.00081 0.00079 -3.02330 D15 1.08283 -0.00197 0.00000 -0.01597 -0.01612 1.06671 D16 -1.19210 0.01936 0.00000 -0.01728 -0.01702 -1.20913 D17 0.00177 0.00066 0.00000 -0.00027 -0.00026 0.00152 D18 -2.53037 0.01330 0.00000 -0.03500 -0.03488 -2.56524 D19 1.84799 0.00886 0.00000 -0.02434 -0.02431 1.82368 D20 2.53244 -0.01280 0.00000 0.03457 0.03447 2.56692 D21 0.00030 -0.00015 0.00000 -0.00016 -0.00015 0.00015 D22 -1.90453 -0.00460 0.00000 0.01050 0.01042 -1.89410 D23 -1.84515 -0.00808 0.00000 0.02367 0.02364 -1.82152 D24 1.90589 0.00457 0.00000 -0.01106 -0.01098 1.89491 D25 0.00107 0.00012 0.00000 -0.00040 -0.00042 0.00065 D26 -2.98955 -0.00945 0.00000 -0.00757 -0.00771 -2.99726 D27 1.39788 -0.02620 0.00000 0.01621 0.01611 1.41399 D28 -0.57681 -0.03544 0.00000 0.03659 0.03641 -0.54040 D29 -1.20672 0.02497 0.00000 -0.02735 -0.02736 -1.23408 D30 -3.10248 0.00823 0.00000 -0.00357 -0.00354 -3.10601 D31 1.20602 -0.00101 0.00000 0.01680 0.01677 1.22278 D32 0.71017 0.02239 0.00000 -0.03314 -0.03318 0.67700 D33 -1.18558 0.00565 0.00000 -0.00936 -0.00935 -1.19494 D34 3.12291 -0.00360 0.00000 0.01101 0.01095 3.13386 D35 2.99004 0.00874 0.00000 0.00811 0.00827 2.99831 D36 -1.38802 0.02574 0.00000 -0.01543 -0.01536 -1.40338 D37 0.59915 0.03511 0.00000 -0.03548 -0.03543 0.56372 D38 1.19518 -0.02552 0.00000 0.02761 0.02771 1.22289 D39 3.10031 -0.00852 0.00000 0.00408 0.00407 3.10438 D40 -1.19570 0.00084 0.00000 -0.01597 -0.01599 -1.21170 D41 -0.73477 -0.02253 0.00000 0.03254 0.03268 -0.70209 D42 1.17036 -0.00553 0.00000 0.00901 0.00905 1.17940 D43 -3.12566 0.00384 0.00000 -0.01104 -0.01102 -3.13668 D44 -1.23063 0.00171 0.00000 -0.01581 -0.01535 -1.24597 D45 -3.11641 0.00402 0.00000 -0.00421 -0.00400 -3.12041 D46 0.79674 0.00224 0.00000 -0.02449 -0.02428 0.77245 D47 1.98401 -0.00355 0.00000 -0.00646 -0.00626 1.97775 D48 0.09823 -0.00124 0.00000 0.00515 0.00509 0.10332 D49 -2.27182 -0.00302 0.00000 -0.01514 -0.01519 -2.28701 D50 -0.00070 -0.00020 0.00000 0.00078 0.00077 0.00006 D51 -3.05915 -0.00735 0.00000 0.01243 0.01235 -3.04680 D52 3.05752 0.00699 0.00000 -0.01121 -0.01114 3.04638 D53 -0.00093 -0.00017 0.00000 0.00044 0.00044 -0.00049 D54 -0.99774 0.00516 0.00000 0.00450 0.00430 -0.99344 D55 -2.99514 -0.00069 0.00000 0.01001 0.00977 -2.98537 D56 1.21380 0.00482 0.00000 0.01561 0.01538 1.22918 D57 -3.00336 0.00538 0.00000 0.00867 0.00888 -2.99448 D58 1.28243 -0.00047 0.00000 0.01417 0.01434 1.29677 D59 -0.79182 0.00504 0.00000 0.01978 0.01995 -0.77187 D60 0.92803 0.00213 0.00000 -0.01106 -0.01100 0.91704 D61 -1.06937 -0.00372 0.00000 -0.00556 -0.00553 -1.07490 D62 3.13957 0.00179 0.00000 0.00005 0.00008 3.13965 D63 1.28269 -0.00377 0.00000 0.02087 0.02048 1.30318 D64 -1.93172 0.00148 0.00000 0.01182 0.01167 -1.92005 D65 3.11929 -0.00334 0.00000 0.00248 0.00229 3.12158 D66 -0.09512 0.00191 0.00000 -0.00658 -0.00653 -0.10165 D67 -0.79555 -0.00207 0.00000 0.02271 0.02246 -0.77309 D68 2.27323 0.00318 0.00000 0.01365 0.01364 2.28687 D69 -1.26728 -0.00320 0.00000 -0.02036 -0.02018 -1.28746 D70 0.94439 -0.00356 0.00000 -0.00931 -0.00915 0.93523 D71 2.94166 0.00219 0.00000 -0.01492 -0.01473 2.92693 D72 0.78961 -0.00518 0.00000 -0.01780 -0.01793 0.77168 D73 3.00128 -0.00554 0.00000 -0.00676 -0.00691 2.99437 D74 -1.28464 0.00021 0.00000 -0.01236 -0.01248 -1.29711 D75 3.13960 -0.00250 0.00000 0.00186 0.00183 3.14144 D76 -0.93192 -0.00286 0.00000 0.01291 0.01286 -0.91906 D77 1.06536 0.00290 0.00000 0.00731 0.00728 1.07264 D78 0.00160 0.00024 0.00000 -0.00090 -0.00088 0.00072 D79 -2.08766 -0.00413 0.00000 -0.00064 -0.00056 -2.08822 D80 2.00716 0.00031 0.00000 -0.01104 -0.01105 1.99610 D81 2.08943 0.00430 0.00000 -0.00072 -0.00077 2.08866 D82 0.00018 -0.00007 0.00000 -0.00046 -0.00046 -0.00028 D83 -2.18819 0.00437 0.00000 -0.01085 -0.01095 -2.19914 D84 -2.00525 -0.00006 0.00000 0.00975 0.00979 -1.99545 D85 2.18868 -0.00443 0.00000 0.01001 0.01011 2.19879 D86 0.00031 0.00001 0.00000 -0.00038 -0.00038 -0.00007 Item Value Threshold Converged? Maximum Force 0.146219 0.000450 NO RMS Force 0.023364 0.000300 NO Maximum Displacement 0.092267 0.001800 NO RMS Displacement 0.026398 0.001200 NO Predicted change in Energy= 6.245402D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.681645 -0.948579 -0.235185 2 8 0 2.520463 0.033362 -0.216693 3 6 0 1.680625 1.014299 -0.234329 4 6 0 0.537701 0.802926 -1.199706 5 6 0 0.540043 -0.737218 -1.201404 6 1 0 0.236934 1.090823 -2.193190 7 1 0 0.240416 -1.025275 -2.195203 8 8 0 2.086701 2.024653 0.252942 9 8 0 2.087368 -1.958392 0.253665 10 6 0 -2.313620 -0.893208 -0.873634 11 6 0 -1.231274 -1.319776 0.054563 12 6 0 -1.229880 1.248870 0.055362 13 6 0 -2.312927 0.825299 -0.873225 14 1 0 -2.961566 -1.612752 -1.329921 15 1 0 -1.243239 -2.399736 0.015265 16 1 0 -1.241744 2.328956 0.017520 17 1 0 -2.959658 1.546079 -1.329195 18 6 0 -0.751158 -0.873982 1.492997 19 1 0 0.179640 -1.393099 1.677077 20 1 0 -1.489510 -1.270356 2.176680 21 6 0 -0.749574 0.802297 1.493298 22 1 0 0.182345 1.319304 1.677864 23 1 0 -1.486997 1.200408 2.176864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.291575 0.000000 3 C 1.962878 1.291463 0.000000 4 C 2.303623 2.343052 1.510929 0.000000 5 C 1.510466 2.342117 2.303036 1.540147 0.000000 6 H 3.174923 3.199887 2.434592 1.077198 2.101725 7 H 2.434069 3.199036 3.174758 2.102786 1.077214 8 O 3.040139 2.091398 1.192956 2.449939 3.483561 9 O 1.193025 2.091863 3.039814 3.484054 2.450042 10 C 4.046334 4.965729 4.472280 3.333650 2.876658 11 C 2.950735 3.997511 3.743063 3.034523 2.248198 12 C 3.659259 3.951778 2.934277 2.213234 2.942216 13 C 4.417051 4.941645 4.048748 2.869350 3.269342 14 H 4.816532 5.831090 5.445334 4.254096 3.611696 15 H 3.274679 4.487674 4.501879 3.860693 2.724765 16 H 4.399124 4.413480 3.214341 2.641369 3.749928 17 H 5.381623 5.792902 4.797265 3.577788 4.180632 18 C 2.985081 3.801292 3.530273 3.424008 2.990937 19 H 2.471914 3.331757 3.420817 3.636841 2.974176 20 H 3.997106 4.848484 4.591554 4.450626 3.976780 21 C 3.458908 3.769413 2.989232 2.984853 3.360750 22 H 3.324296 3.272581 2.448336 2.945052 3.556320 23 H 4.525087 4.811532 3.985262 3.957097 4.390442 6 7 8 9 10 6 H 0.000000 7 H 2.116102 0.000000 8 O 3.205813 4.324840 0.000000 9 O 4.325381 3.206071 3.983045 0.000000 10 C 3.490406 2.878730 5.398695 4.666274 0.000000 11 C 3.608187 2.704450 4.715243 3.385389 1.488281 12 C 2.689332 3.521158 3.411830 4.618440 2.574107 13 C 2.883505 3.419329 4.697172 5.327420 1.718507 14 H 4.276091 3.368462 6.420372 5.302730 1.070409 15 H 4.387732 2.996089 5.542581 3.368168 2.050728 16 H 2.933718 4.282967 3.350607 5.433240 3.510757 17 H 3.342446 4.195510 5.310173 6.345017 2.564181 18 C 4.292408 3.822163 4.241847 3.281633 2.835948 19 H 4.599143 3.890185 4.164860 2.446443 3.601717 20 H 5.258474 4.708086 5.229449 4.118912 3.182109 21 C 3.827093 4.233809 3.328227 4.148051 3.305048 22 H 3.878175 4.527810 2.480824 4.049783 4.199427 23 H 4.699076 5.201211 4.141518 5.143228 3.791052 11 12 13 14 15 11 C 0.000000 12 C 2.568647 0.000000 13 C 2.575288 1.488179 0.000000 14 H 2.235294 3.620308 2.563864 0.000000 15 H 1.080741 3.648852 3.512050 2.319810 0.000000 16 H 3.648935 1.080813 2.049840 4.506712 4.728693 17 H 3.621495 2.235501 1.070372 3.158832 4.508118 18 C 1.580613 2.608155 3.305402 3.660677 2.180312 19 H 2.151420 3.405394 4.199787 4.354017 2.408220 20 H 2.138343 3.303620 3.791003 3.818434 2.451095 21 C 2.608675 1.580437 2.836376 4.323880 3.561081 22 H 3.405608 2.152174 3.602565 5.246704 4.315991 23 H 3.304676 2.137575 3.182123 4.731360 4.206301 16 17 18 19 20 16 H 0.000000 17 H 2.319002 0.000000 18 C 3.560410 4.324228 0.000000 19 H 4.316034 5.247060 1.081551 0.000000 20 H 4.204570 4.731259 1.081526 1.746635 0.000000 21 C 2.179642 3.661168 1.676280 2.391020 2.304432 22 H 2.409184 4.354999 2.390838 2.712404 3.122540 23 H 2.448782 3.818465 2.304827 3.123098 2.470766 21 22 23 21 C 0.000000 22 H 1.081589 0.000000 23 H 1.081456 1.746379 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447614 1.002060 -0.218818 2 8 0 -2.323789 0.053348 -0.198123 3 6 0 -1.522125 -0.959010 -0.179545 4 6 0 -0.353308 -0.810969 -1.125514 5 6 0 -0.296364 0.727795 -1.157386 6 1 0 -0.044522 -1.130240 -2.106877 7 1 0 0.033446 0.983978 -2.150353 8 8 0 -1.976195 -1.943058 0.319068 9 8 0 -1.823644 2.036315 0.241863 10 6 0 2.554253 0.781650 -0.774969 11 6 0 1.471224 1.267893 0.122582 12 6 0 1.370997 -1.298291 0.173599 13 6 0 2.487440 -0.935221 -0.740958 14 1 0 3.238176 1.466581 -1.232020 15 1 0 1.525491 2.345593 0.062417 16 1 0 1.342037 -2.378590 0.157141 17 1 0 3.114732 -1.689220 -1.169543 18 6 0 0.946355 0.870028 1.559437 19 1 0 0.032803 1.427841 1.714427 20 1 0 1.685936 1.251815 2.250058 21 6 0 0.880278 -0.804623 1.592496 22 1 0 -0.074263 -1.281915 1.768217 23 1 0 1.588369 -1.216548 2.298521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584074 0.7826890 0.6551924 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.6496387038 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.73D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001767 -0.001926 0.001141 Ang= 0.33 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.322225340 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0035 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 0.013723975 -0.191931295 -0.065318011 2 8 0.032253214 0.000192700 0.015867825 3 6 0.013685342 0.192150138 -0.063555182 4 6 -0.045937219 -0.110063958 0.042140793 5 6 -0.040218365 0.102028688 0.039248641 6 1 0.015190016 0.037602906 0.016604035 7 1 0.016028281 -0.037562851 0.016397668 8 8 -0.027577199 0.033008112 0.020319623 9 8 -0.027127858 -0.033174744 0.020670905 10 6 0.047307855 0.151841949 0.071732810 11 6 -0.022402948 -0.026457874 -0.053948811 12 6 -0.021274386 0.034363557 -0.054735085 13 6 0.046541588 -0.151463562 0.070887662 14 1 0.003379330 0.006869775 -0.010593131 15 1 0.013328496 -0.002794759 0.002267372 16 1 0.011065554 0.002982032 0.003839127 17 1 0.003260704 -0.006971327 -0.010365263 18 6 -0.015163580 0.046390519 -0.035182402 19 1 0.000854362 0.010750742 0.002336045 20 1 -0.001497886 0.006474614 0.002316390 21 6 -0.014704657 -0.047261102 -0.035894491 22 1 0.000713911 -0.010498724 0.002804195 23 1 -0.001428528 -0.006475535 0.002159287 ------------------------------------------------------------------- Cartesian Forces: Max 0.192150138 RMS 0.053753208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.140135095 RMS 0.025465498 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 --- -0.10311 0.00320 0.00366 0.00479 0.00577 Eigenvalues --- 0.00882 0.01137 0.01330 0.01999 0.02629 Eigenvalues --- 0.02806 0.02863 0.03038 0.03545 0.03713 Eigenvalues --- 0.03820 0.04546 0.04759 0.05305 0.05321 Eigenvalues --- 0.05980 0.06463 0.07024 0.07117 0.07270 Eigenvalues --- 0.07592 0.07686 0.09683 0.09974 0.10683 Eigenvalues --- 0.12499 0.13091 0.13564 0.14825 0.15861 Eigenvalues --- 0.15914 0.19619 0.20099 0.21181 0.22160 Eigenvalues --- 0.23723 0.24535 0.24711 0.25680 0.26134 Eigenvalues --- 0.27955 0.28476 0.30764 0.31017 0.35601 Eigenvalues --- 0.35605 0.35824 0.35824 0.35880 0.35886 Eigenvalues --- 0.36020 0.36021 0.37070 0.37070 0.54303 Eigenvalues --- 0.54649 1.10277 1.103421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 R13 R12 R17 1 0.55328 0.53522 0.34675 -0.16778 -0.16694 A27 A33 R7 D18 D20 1 0.10723 0.10664 -0.10299 -0.09602 0.09583 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.18223 0.02276 -0.06514 -0.10311 2 R2 -0.03339 -0.00629 0.00095 0.00320 3 R3 0.02175 0.01297 -0.00048 0.00366 4 R4 0.18309 0.02249 -0.01991 0.00479 5 R5 -0.03081 -0.00541 0.00025 0.00577 6 R6 0.02137 0.01274 -0.02963 0.00882 7 R7 0.02705 -0.10299 -0.00073 0.01137 8 R8 -0.02209 -0.00644 -0.00016 0.01330 9 R9 0.04408 0.53522 0.01411 0.01999 10 R10 -0.02216 -0.00674 -0.00509 0.02629 11 R11 0.06077 0.55328 -0.01674 0.02806 12 R12 -0.16775 -0.16778 -0.00525 0.02863 13 R13 -0.37215 0.34675 0.05695 0.03038 14 R14 -0.00512 -0.00016 0.00166 0.03545 15 R15 0.00571 0.00590 -0.00402 0.03713 16 R16 -0.08076 -0.00054 -0.01870 0.03820 17 R17 -0.16833 -0.16694 -0.01817 0.04546 18 R18 0.00613 0.00543 -0.00075 0.04759 19 R19 -0.08175 0.00018 0.00649 0.05305 20 R20 -0.00537 -0.00016 -0.00364 0.05321 21 R21 -0.01011 -0.00101 0.01762 0.05980 22 R22 0.00068 -0.00162 -0.00567 0.06463 23 R23 -0.14872 0.05176 -0.00334 0.07024 24 R24 -0.00990 -0.00110 -0.00406 0.07117 25 R25 0.00027 -0.00156 -0.00025 0.07270 26 A1 -0.15919 -0.04167 -0.01213 0.07592 27 A2 0.19330 0.04704 -0.00080 0.07686 28 A3 0.02488 -0.00379 0.00299 0.09683 29 A4 0.17175 -0.00853 0.01287 0.09974 30 A5 -0.15753 -0.04181 0.01621 0.10683 31 A6 0.19254 0.04762 0.00137 0.12499 32 A7 0.02234 -0.00391 0.03228 0.13091 33 A8 0.09263 0.02213 0.00358 0.13564 34 A9 -0.03271 0.06947 0.02640 0.14825 35 A10 -0.01540 -0.05933 0.00032 0.15861 36 A11 0.01722 -0.01017 0.01488 0.15914 37 A12 -0.01318 -0.02001 -0.00282 0.19619 38 A13 -0.04008 -0.02293 -0.11188 0.20099 39 A14 0.09558 0.02226 0.04236 0.21181 40 A15 -0.03354 0.06978 0.01358 0.22160 41 A16 -0.02056 -0.06359 -0.00038 0.23723 42 A17 0.02192 -0.00988 0.12010 0.24535 43 A18 -0.02616 -0.00677 0.00284 0.24711 44 A19 -0.03965 -0.02575 -0.00778 0.25680 45 A20 0.06838 -0.03847 -0.04857 0.26134 46 A21 -0.00907 0.00700 -0.00041 0.27955 47 A22 -0.05403 0.03124 -0.00030 0.28476 48 A23 -0.01548 -0.02598 0.00365 0.30764 49 A24 -0.05817 -0.01180 -0.15551 0.31017 50 A25 -0.01400 -0.06133 -0.00652 0.35601 51 A26 0.07092 -0.03200 -0.00008 0.35605 52 A27 -0.04778 0.10723 -0.00001 0.35824 53 A28 0.03266 -0.00746 -0.00014 0.35824 54 A29 -0.01185 -0.02235 -0.01531 0.35880 55 A30 -0.05465 -0.02841 -0.00445 0.35886 56 A31 -0.01352 -0.05823 0.00065 0.36020 57 A32 0.06739 -0.03180 0.00582 0.36021 58 A33 -0.04404 0.10664 -0.00306 0.37070 59 A34 0.03011 -0.00674 -0.00087 0.37070 60 A35 0.06462 -0.04045 0.18184 0.54303 61 A36 -0.05190 0.03174 0.01072 0.54649 62 A37 -0.00734 0.00863 0.04128 1.10277 63 A38 0.00930 -0.00110 0.00069 1.10342 64 A39 -0.00506 -0.02022 0.000001000.00000 65 A40 0.01545 -0.00226 0.000001000.00000 66 A41 0.02333 0.00744 0.000001000.00000 67 A42 -0.02308 0.01742 0.000001000.00000 68 A43 -0.01741 -0.00611 0.000001000.00000 69 A44 0.01419 -0.00235 0.000001000.00000 70 A45 0.01265 -0.00151 0.000001000.00000 71 A46 -0.00713 -0.01971 0.000001000.00000 72 A47 -0.02387 0.01747 0.000001000.00000 73 A48 -0.01544 -0.00547 0.000001000.00000 74 A49 0.02201 0.00676 0.000001000.00000 75 D1 -0.04550 0.04543 0.000001000.00000 76 D2 0.13997 0.04941 0.000001000.00000 77 D3 0.06517 -0.02878 0.000001000.00000 78 D4 0.22041 0.05935 0.000001000.00000 79 D5 0.07201 -0.01402 0.000001000.00000 80 D6 -0.18152 -0.04228 0.000001000.00000 81 D7 -0.02628 0.04585 0.000001000.00000 82 D8 -0.17468 -0.02752 0.000001000.00000 83 D9 0.04763 -0.04505 0.000001000.00000 84 D10 -0.13144 -0.04995 0.000001000.00000 85 D11 -0.07156 0.02806 0.000001000.00000 86 D12 -0.21406 -0.05838 0.000001000.00000 87 D13 -0.06427 0.00112 0.000001000.00000 88 D14 0.16811 0.04283 0.000001000.00000 89 D15 0.02560 -0.04361 0.000001000.00000 90 D16 0.17539 0.01589 0.000001000.00000 91 D17 0.00351 0.00040 0.000001000.00000 92 D18 -0.03964 -0.09602 0.000001000.00000 93 D19 0.00592 -0.06132 0.000001000.00000 94 D20 0.04175 0.09583 0.000001000.00000 95 D21 -0.00140 -0.00060 0.000001000.00000 96 D22 0.04416 0.03410 0.000001000.00000 97 D23 -0.00107 0.06057 0.000001000.00000 98 D24 -0.04421 -0.03586 0.000001000.00000 99 D25 0.00135 -0.00116 0.000001000.00000 100 D26 -0.03133 -0.05551 0.000001000.00000 101 D27 -0.08566 -0.00964 0.000001000.00000 102 D28 -0.09641 0.02393 0.000001000.00000 103 D29 0.05898 -0.05251 0.000001000.00000 104 D30 0.00465 -0.00665 0.000001000.00000 105 D31 -0.00611 0.02693 0.000001000.00000 106 D32 0.06058 -0.07745 0.000001000.00000 107 D33 0.00625 -0.03158 0.000001000.00000 108 D34 -0.00451 0.00200 0.000001000.00000 109 D35 0.02538 0.05501 0.000001000.00000 110 D36 0.08159 0.01001 0.000001000.00000 111 D37 0.09305 -0.02398 0.000001000.00000 112 D38 -0.06332 0.05304 0.000001000.00000 113 D39 -0.00711 0.00803 0.000001000.00000 114 D40 0.00435 -0.02595 0.000001000.00000 115 D41 -0.06350 0.07570 0.000001000.00000 116 D42 -0.00728 0.03070 0.000001000.00000 117 D43 0.00418 -0.00329 0.000001000.00000 118 D44 -0.00869 -0.02778 0.000001000.00000 119 D45 0.04096 0.00095 0.000001000.00000 120 D46 -0.07985 -0.08440 0.000001000.00000 121 D47 -0.06383 -0.02679 0.000001000.00000 122 D48 -0.01419 0.00194 0.000001000.00000 123 D49 -0.13499 -0.08341 0.000001000.00000 124 D50 -0.00011 0.00178 0.000001000.00000 125 D51 -0.06986 0.00333 0.000001000.00000 126 D52 0.06808 -0.00168 0.000001000.00000 127 D53 -0.00167 -0.00013 0.000001000.00000 128 D54 0.03332 0.01319 0.000001000.00000 129 D55 0.00523 0.01424 0.000001000.00000 130 D56 0.02032 0.03208 0.000001000.00000 131 D57 0.10680 0.05432 0.000001000.00000 132 D58 0.07871 0.05537 0.000001000.00000 133 D59 0.09380 0.07322 0.000001000.00000 134 D60 -0.02616 -0.02850 0.000001000.00000 135 D61 -0.05424 -0.02745 0.000001000.00000 136 D62 -0.03916 -0.00960 0.000001000.00000 137 D63 0.00884 0.03906 0.000001000.00000 138 D64 0.06540 0.03967 0.000001000.00000 139 D65 -0.03649 -0.00595 0.000001000.00000 140 D66 0.02007 -0.00535 0.000001000.00000 141 D67 0.07841 0.08000 0.000001000.00000 142 D68 0.13497 0.08060 0.000001000.00000 143 D69 -0.02354 -0.04367 0.000001000.00000 144 D70 -0.03624 -0.02500 0.000001000.00000 145 D71 -0.00912 -0.02678 0.000001000.00000 146 D72 -0.09423 -0.06928 0.000001000.00000 147 D73 -0.10692 -0.05061 0.000001000.00000 148 D74 -0.07980 -0.05239 0.000001000.00000 149 D75 0.03252 0.01400 0.000001000.00000 150 D76 0.01982 0.03267 0.000001000.00000 151 D77 0.04694 0.03089 0.000001000.00000 152 D78 0.00198 -0.00101 0.000001000.00000 153 D79 -0.01038 -0.00852 0.000001000.00000 154 D80 -0.00617 -0.02847 0.000001000.00000 155 D81 0.01148 0.00706 0.000001000.00000 156 D82 -0.00088 -0.00045 0.000001000.00000 157 D83 0.00332 -0.02040 0.000001000.00000 158 D84 0.00797 0.02732 0.000001000.00000 159 D85 -0.00439 0.01982 0.000001000.00000 160 D86 -0.00018 -0.00013 0.000001000.00000 RFO step: Lambda0=3.151774369D-02 Lambda=-2.01766596D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.02961798 RMS(Int)= 0.00069960 Iteration 2 RMS(Cart)= 0.00069390 RMS(Int)= 0.00020246 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00020246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44072 0.11542 0.00000 0.07289 0.07268 2.51341 R2 2.85437 -0.00938 0.00000 -0.01163 -0.01157 2.84279 R3 2.25449 0.02732 0.00000 0.01129 0.01129 2.26578 R4 2.44051 0.11606 0.00000 0.07315 0.07295 2.51346 R5 2.85524 -0.00863 0.00000 -0.01069 -0.01065 2.84459 R6 2.25436 0.02687 0.00000 0.01109 0.01109 2.26546 R7 2.91046 0.01401 0.00000 -0.02052 -0.02037 2.89008 R8 2.03561 -0.00950 0.00000 -0.00884 -0.00884 2.02677 R9 4.18241 -0.03251 0.00000 0.11370 0.11370 4.29611 R10 2.03564 -0.00954 0.00000 -0.00893 -0.00893 2.02671 R11 4.24848 -0.03320 0.00000 0.11979 0.11974 4.36822 R12 2.81244 -0.06932 0.00000 -0.09502 -0.09498 2.71747 R13 3.24751 -0.14014 0.00000 -0.04698 -0.04685 3.20066 R14 2.02278 -0.00215 0.00000 -0.00171 -0.00171 2.02107 R15 2.04231 0.00256 0.00000 0.00321 0.00321 2.04552 R16 2.98693 -0.02727 0.00000 -0.02639 -0.02639 2.96053 R17 2.81225 -0.06915 0.00000 -0.09490 -0.09487 2.71739 R18 2.04244 0.00272 0.00000 0.00325 0.00325 2.04569 R19 2.98659 -0.02733 0.00000 -0.02647 -0.02647 2.96012 R20 2.02271 -0.00225 0.00000 -0.00179 -0.00179 2.02092 R21 2.04384 -0.00403 0.00000 -0.00345 -0.00345 2.04038 R22 2.04379 0.00011 0.00000 -0.00022 -0.00022 2.04357 R23 3.16771 -0.04477 0.00000 -0.03590 -0.03592 3.13179 R24 2.04391 -0.00392 0.00000 -0.00339 -0.00339 2.04052 R25 2.04366 -0.00004 0.00000 -0.00033 -0.00033 2.04332 A1 1.97537 -0.05277 0.00000 -0.06150 -0.06141 1.91396 A2 2.00070 0.06144 0.00000 0.07322 0.07286 2.07355 A3 2.26216 -0.00189 0.00000 0.00246 0.00195 2.26410 A4 1.72635 0.03763 0.00000 0.05421 0.05419 1.78054 A5 1.97619 -0.05231 0.00000 -0.06107 -0.06100 1.91519 A6 2.00023 0.06140 0.00000 0.07323 0.07290 2.07313 A7 2.26132 -0.00246 0.00000 0.00176 0.00127 2.26260 A8 1.71070 0.03907 0.00000 0.03852 0.03891 1.74961 A9 2.43888 -0.03009 0.00000 -0.00927 -0.01024 2.42864 A10 1.78607 -0.00149 0.00000 -0.01538 -0.01557 1.77050 A11 1.84073 -0.00524 0.00000 0.00237 0.00216 1.84290 A12 1.77555 -0.00412 0.00000 -0.00704 -0.00705 1.76851 A13 1.81952 0.00773 0.00000 -0.00781 -0.00798 1.81153 A14 1.71164 0.04021 0.00000 0.03953 0.03991 1.75155 A15 2.43867 -0.03025 0.00000 -0.00943 -0.01047 2.42819 A16 1.77405 -0.00374 0.00000 -0.01806 -0.01826 1.75579 A17 1.84212 -0.00499 0.00000 0.00328 0.00306 1.84517 A18 1.83103 -0.00835 0.00000 -0.00864 -0.00863 1.82240 A19 1.79974 0.00913 0.00000 -0.00785 -0.00804 1.79171 A20 1.86103 0.02397 0.00000 0.01376 0.01389 1.87492 A21 2.10995 -0.00367 0.00000 -0.00069 -0.00079 2.10916 A22 2.30846 -0.01972 0.00000 -0.01203 -0.01213 2.29633 A23 1.72167 0.00889 0.00000 -0.00409 -0.00407 1.71760 A24 1.82073 -0.00855 0.00000 -0.01443 -0.01438 1.80635 A25 1.76807 0.00489 0.00000 -0.01424 -0.01426 1.75381 A26 1.82935 0.01525 0.00000 0.01355 0.01344 1.84279 A27 2.35694 -0.03052 0.00000 0.00080 0.00053 2.35747 A28 1.89472 0.01084 0.00000 0.00737 0.00717 1.90189 A29 1.74166 0.00968 0.00000 -0.00245 -0.00239 1.73927 A30 1.76223 -0.00622 0.00000 -0.01630 -0.01628 1.74595 A31 1.78882 0.00423 0.00000 -0.01389 -0.01390 1.77492 A32 1.82823 0.01483 0.00000 0.01284 0.01273 1.84096 A33 2.35811 -0.03002 0.00000 0.00156 0.00130 2.35942 A34 1.89396 0.01058 0.00000 0.00708 0.00687 1.90083 A35 1.85987 0.02330 0.00000 0.01235 0.01248 1.87235 A36 2.30912 -0.01936 0.00000 -0.01139 -0.01150 2.29761 A37 2.11049 -0.00336 0.00000 0.00014 0.00004 2.11053 A38 1.85556 0.00436 0.00000 0.00458 0.00469 1.86025 A39 1.83853 0.00187 0.00000 -0.00470 -0.00463 1.83390 A40 1.85718 0.00145 0.00000 0.00365 0.00339 1.86058 A41 1.87972 0.00333 0.00000 0.00747 0.00743 1.88715 A42 2.07046 -0.00318 0.00000 -0.00270 -0.00264 2.06782 A43 1.94661 -0.00672 0.00000 -0.00822 -0.00819 1.93842 A44 1.85679 0.00131 0.00000 0.00332 0.00305 1.85985 A45 1.85672 0.00473 0.00000 0.00521 0.00531 1.86203 A46 1.83780 0.00165 0.00000 -0.00501 -0.00492 1.83288 A47 2.07014 -0.00334 0.00000 -0.00289 -0.00282 2.06732 A48 1.94722 -0.00641 0.00000 -0.00757 -0.00754 1.93968 A49 1.87937 0.00317 0.00000 0.00700 0.00696 1.88632 D1 0.74514 -0.01749 0.00000 -0.01249 -0.01276 0.73238 D2 -2.68261 0.00279 0.00000 0.03132 0.03183 -2.65078 D3 -0.46249 0.01702 0.00000 0.01906 0.01882 -0.44367 D4 1.73448 0.03931 0.00000 0.07709 0.07684 1.81132 D5 -2.33229 0.01609 0.00000 0.02165 0.02184 -2.31045 D6 3.01865 -0.01784 0.00000 -0.04467 -0.04470 2.97395 D7 -1.06756 0.00446 0.00000 0.01336 0.01332 -1.05424 D8 1.14886 -0.01876 0.00000 -0.04208 -0.04168 1.10718 D9 -0.74414 0.01779 0.00000 0.01299 0.01326 -0.73088 D10 2.68525 -0.00178 0.00000 -0.02966 -0.03014 2.65510 D11 0.45965 -0.01829 0.00000 -0.02067 -0.02043 0.43922 D12 -1.73353 -0.03859 0.00000 -0.07547 -0.07523 -1.80876 D13 2.27382 -0.01271 0.00000 -0.02105 -0.02119 2.25262 D14 -3.02330 0.01591 0.00000 0.04191 0.04193 -2.98137 D15 1.06671 -0.00439 0.00000 -0.01289 -0.01287 1.05384 D16 -1.20913 0.02149 0.00000 0.04153 0.04117 -1.16796 D17 0.00152 0.00071 0.00000 0.00091 0.00096 0.00248 D18 -2.56524 0.01250 0.00000 -0.01847 -0.01901 -2.58425 D19 1.82368 0.00749 0.00000 -0.00773 -0.00799 1.81569 D20 2.56692 -0.01196 0.00000 0.01892 0.01948 2.58640 D21 0.00015 -0.00018 0.00000 -0.00046 -0.00049 -0.00033 D22 -1.89410 -0.00519 0.00000 0.01028 0.01053 -1.88358 D23 -1.82152 -0.00671 0.00000 0.00865 0.00897 -1.81254 D24 1.89491 0.00507 0.00000 -0.01073 -0.01100 1.88391 D25 0.00065 0.00006 0.00000 0.00001 0.00001 0.00066 D26 -2.99726 -0.01376 0.00000 -0.02452 -0.02471 -3.02196 D27 1.41399 -0.03027 0.00000 -0.03341 -0.03353 1.38046 D28 -0.54040 -0.04084 0.00000 -0.03165 -0.03188 -0.57227 D29 -1.23408 0.02598 0.00000 0.01034 0.01050 -1.22358 D30 -3.10601 0.00948 0.00000 0.00146 0.00167 -3.10434 D31 1.22278 -0.00109 0.00000 0.00322 0.00332 1.22611 D32 0.67700 0.02132 0.00000 0.00806 0.00802 0.68501 D33 -1.19494 0.00482 0.00000 -0.00083 -0.00081 -1.19575 D34 3.13386 -0.00575 0.00000 0.00094 0.00085 3.13471 D35 2.99831 0.01294 0.00000 0.02302 0.02321 3.02151 D36 -1.40338 0.02985 0.00000 0.03259 0.03273 -1.37066 D37 0.56372 0.04057 0.00000 0.03077 0.03099 0.59471 D38 1.22289 -0.02663 0.00000 -0.01123 -0.01139 1.21150 D39 3.10438 -0.00971 0.00000 -0.00166 -0.00187 3.10252 D40 -1.21170 0.00101 0.00000 -0.00348 -0.00360 -1.21530 D41 -0.70209 -0.02166 0.00000 -0.00892 -0.00886 -0.71095 D42 1.17940 -0.00475 0.00000 0.00066 0.00066 1.18006 D43 -3.13668 0.00597 0.00000 -0.00116 -0.00108 -3.13775 D44 -1.24597 0.00180 0.00000 -0.00571 -0.00570 -1.25168 D45 -3.12041 0.00431 0.00000 0.00766 0.00772 -3.11269 D46 0.77245 0.00012 0.00000 -0.03222 -0.03225 0.74021 D47 1.97775 -0.00365 0.00000 -0.01652 -0.01655 1.96120 D48 0.10332 -0.00114 0.00000 -0.00314 -0.00313 0.10019 D49 -2.28701 -0.00533 0.00000 -0.04302 -0.04309 -2.33010 D50 0.00006 -0.00017 0.00000 0.00036 0.00037 0.00044 D51 -3.04680 -0.00800 0.00000 -0.01398 -0.01387 -3.06068 D52 3.04638 0.00766 0.00000 0.01391 0.01382 3.06020 D53 -0.00049 -0.00017 0.00000 -0.00043 -0.00042 -0.00091 D54 -0.99344 0.00579 0.00000 0.01018 0.01022 -0.98322 D55 -2.98537 -0.00068 0.00000 0.00187 0.00188 -2.98350 D56 1.22918 0.00542 0.00000 0.01183 0.01188 1.24106 D57 -2.99448 0.00673 0.00000 0.03307 0.03309 -2.96139 D58 1.29677 0.00026 0.00000 0.02475 0.02474 1.32151 D59 -0.77187 0.00636 0.00000 0.03471 0.03475 -0.73712 D60 0.91704 0.00201 0.00000 -0.00940 -0.00942 0.90761 D61 -1.07490 -0.00446 0.00000 -0.01772 -0.01776 -1.09266 D62 3.13965 0.00164 0.00000 -0.00776 -0.00776 3.13189 D63 1.30318 -0.00381 0.00000 0.00671 0.00671 1.30989 D64 -1.92005 0.00166 0.00000 0.01820 0.01826 -1.90179 D65 3.12158 -0.00374 0.00000 -0.00824 -0.00829 3.11329 D66 -0.10165 0.00173 0.00000 0.00325 0.00326 -0.09839 D67 -0.77309 -0.00002 0.00000 0.03086 0.03090 -0.74219 D68 2.28687 0.00544 0.00000 0.04236 0.04244 2.32931 D69 -1.28746 -0.00385 0.00000 -0.01366 -0.01373 -1.30119 D70 0.93523 -0.00427 0.00000 -0.01206 -0.01211 0.92312 D71 2.92693 0.00207 0.00000 -0.00415 -0.00417 2.92276 D72 0.77168 -0.00641 0.00000 -0.03382 -0.03387 0.73782 D73 2.99437 -0.00684 0.00000 -0.03223 -0.03225 2.96212 D74 -1.29711 -0.00049 0.00000 -0.02431 -0.02431 -1.32142 D75 3.14144 -0.00220 0.00000 0.00776 0.00776 -3.13399 D76 -0.91906 -0.00263 0.00000 0.00936 0.00938 -0.90968 D77 1.07264 0.00372 0.00000 0.01727 0.01732 1.08996 D78 0.00072 0.00019 0.00000 0.00019 0.00018 0.00090 D79 -2.08822 -0.00488 0.00000 -0.00740 -0.00738 -2.09560 D80 1.99610 -0.00033 0.00000 -0.00766 -0.00770 1.98841 D81 2.08866 0.00499 0.00000 0.00735 0.00732 2.09597 D82 -0.00028 -0.00008 0.00000 -0.00024 -0.00024 -0.00052 D83 -2.19914 0.00447 0.00000 -0.00050 -0.00056 -2.19970 D84 -1.99545 0.00052 0.00000 0.00783 0.00785 -1.98761 D85 2.19879 -0.00454 0.00000 0.00024 0.00029 2.19908 D86 -0.00007 0.00000 0.00000 -0.00003 -0.00003 -0.00010 Item Value Threshold Converged? Maximum Force 0.140135 0.000450 NO RMS Force 0.025465 0.000300 NO Maximum Displacement 0.143164 0.001800 NO RMS Displacement 0.029722 0.001200 NO Predicted change in Energy=-6.638659D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.691157 -0.999983 -0.249298 2 8 0 2.527217 0.034263 -0.230926 3 6 0 1.689903 1.067562 -0.247651 4 6 0 0.570375 0.798867 -1.217376 5 6 0 0.573897 -0.730493 -1.219939 6 1 0 0.264610 1.088065 -2.203873 7 1 0 0.269340 -1.020131 -2.206647 8 8 0 2.037653 2.100412 0.251828 9 8 0 2.037998 -2.032232 0.252458 10 6 0 -2.291731 -0.881158 -0.833739 11 6 0 -1.256455 -1.312356 0.066360 12 6 0 -1.253573 1.239067 0.066289 13 6 0 -2.290610 0.812559 -0.833948 14 1 0 -2.937006 -1.590440 -1.307426 15 1 0 -1.263554 -2.393825 0.021030 16 1 0 -1.259061 2.320665 0.021671 17 1 0 -2.933729 1.523554 -1.307821 18 6 0 -0.762256 -0.865286 1.484204 19 1 0 0.169014 -1.381613 1.662939 20 1 0 -1.499478 -1.252621 2.174076 21 6 0 -0.759532 0.791982 1.483941 22 1 0 0.173648 1.304863 1.663060 23 1 0 -1.495093 1.183181 2.173199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.330038 0.000000 3 C 2.067547 1.330068 0.000000 4 C 2.330062 2.320976 1.505292 0.000000 5 C 1.504341 2.319151 2.328909 1.529366 0.000000 6 H 3.196145 3.181573 2.420472 1.072523 2.090678 7 H 2.419335 3.180130 3.195955 2.092375 1.072491 8 O 3.159689 2.177543 1.198827 2.450608 3.510371 9 O 1.198998 2.177935 3.159115 3.511332 2.450729 10 C 4.027293 4.942028 4.471512 3.340855 2.895457 11 C 2.980878 4.027150 3.800479 3.072873 2.311562 12 C 3.712732 3.979229 2.965135 2.273402 2.978791 13 C 4.413796 4.917402 4.031533 2.886597 3.276491 14 H 4.784158 5.801401 5.440256 4.244835 3.615743 15 H 3.278138 4.508773 4.558102 3.884614 2.771804 16 H 4.450159 4.430276 3.215461 2.682898 3.769734 17 H 5.373852 5.761911 4.765486 3.579399 4.170358 18 C 3.007059 3.817263 3.570477 3.441488 3.019249 19 H 2.473704 3.339544 3.458600 3.634803 2.983098 20 H 4.014564 4.863577 4.628193 4.471559 4.011339 21 C 3.495874 3.783864 3.012322 3.010948 3.377415 22 H 3.357419 3.277331 2.450746 2.951328 3.551698 23 H 4.559264 4.824812 4.002260 3.988716 4.410925 6 7 8 9 10 6 H 0.000000 7 H 2.108203 0.000000 8 O 3.193586 4.348426 0.000000 9 O 4.349106 3.193697 4.132644 0.000000 10 C 3.505707 2.909171 5.367660 4.609919 0.000000 11 C 3.637254 2.753181 4.746844 3.377318 1.438022 12 C 2.735200 3.548165 3.407126 4.644405 2.526495 13 C 2.912344 3.434588 4.644495 5.292444 1.693717 14 H 4.269467 3.378536 6.387557 5.232503 1.069505 15 H 4.405568 3.033041 5.581164 3.329347 2.018895 16 H 2.965455 4.296781 3.312070 5.465490 3.471282 17 H 3.349915 4.187824 5.242128 6.308420 2.533684 18 C 4.297900 3.835432 4.260704 3.274200 2.777121 19 H 4.589192 3.887728 4.196134 2.430199 3.541062 20 H 5.268515 4.730063 5.239195 4.100506 3.132507 21 C 3.838815 4.238250 3.324805 4.161600 3.243250 22 H 3.874074 4.515461 2.469613 4.074531 4.134101 23 H 4.718513 5.210649 4.124715 5.148871 3.733337 11 12 13 14 15 11 C 0.000000 12 C 2.551424 0.000000 13 C 2.528892 1.437979 0.000000 14 H 2.188349 3.567513 2.533064 0.000000 15 H 1.082441 3.633187 3.473719 2.282688 0.000000 16 H 3.633297 1.082532 2.017563 4.458558 4.714492 17 H 3.569875 2.189072 1.069425 3.113996 4.461074 18 C 1.566647 2.584604 3.244204 3.612282 2.174536 19 H 2.141453 3.382455 4.135043 4.302794 2.402642 20 H 2.122520 3.272880 3.733506 3.781727 2.448186 21 C 2.585480 1.566428 2.777991 4.267207 3.541682 22 H 3.382969 2.142654 3.542596 5.184857 4.294427 23 H 3.274664 2.121444 3.132594 4.678337 4.180959 16 17 18 19 20 16 H 0.000000 17 H 2.281983 0.000000 18 C 3.540636 4.268167 0.000000 19 H 4.294184 5.185790 1.079723 0.000000 20 H 4.178400 4.678443 1.081411 1.749790 0.000000 21 C 2.173622 3.613345 1.657271 2.370391 2.281274 22 H 2.403887 4.304620 2.370117 2.686480 3.098583 23 H 2.445129 3.781934 2.282101 3.099643 2.435807 21 22 23 21 C 0.000000 22 H 1.079794 0.000000 23 H 1.081279 1.749213 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458175 1.060485 -0.204202 2 8 0 -2.337259 0.063016 -0.168600 3 6 0 -1.544400 -1.004902 -0.165600 4 6 0 -0.413790 -0.801212 -1.138295 5 6 0 -0.352600 0.726637 -1.168199 6 1 0 -0.119804 -1.120714 -2.119007 7 1 0 -0.035332 0.985407 -2.159468 8 8 0 -1.935907 -2.013004 0.351738 9 8 0 -1.761403 2.115304 0.278504 10 6 0 2.516550 0.762879 -0.780463 11 6 0 1.499779 1.253533 0.110234 12 6 0 1.388951 -1.295077 0.155761 13 6 0 2.443770 -0.929007 -0.750402 14 1 0 3.191607 1.435635 -1.265785 15 1 0 1.552661 2.332748 0.045592 16 1 0 1.348706 -2.376565 0.130490 17 1 0 3.056582 -1.674941 -1.210528 18 6 0 0.986059 0.853243 1.535100 19 1 0 0.077337 1.411610 1.703184 20 1 0 1.738499 1.221356 2.219042 21 6 0 0.913220 -0.802166 1.564454 22 1 0 -0.040956 -1.271832 1.751315 23 1 0 1.631061 -1.211707 2.261695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2300332 0.7896595 0.6506011 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 803.1406580280 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.001180 -0.008481 0.001988 Ang= -1.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.385002143 A.U. after 17 cycles NFock= 17 Conv=0.41D-08 -V/T= 2.0037 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 0.014428781 -0.135103457 -0.058055298 2 8 0.011640211 0.000487760 0.035700799 3 6 0.014678577 0.135343548 -0.056427632 4 6 -0.028703656 -0.126282715 0.028250780 5 6 -0.024227755 0.119306568 0.026101045 6 1 0.008842121 0.038729231 0.015414036 7 1 0.009480479 -0.038635640 0.015288283 8 8 -0.017423986 0.000982226 0.009711390 9 8 -0.016969165 -0.001184733 0.009878585 10 6 0.039838372 0.136177731 0.063049655 11 6 -0.031019845 -0.039835230 -0.040282889 12 6 -0.030438227 0.046702776 -0.040804811 13 6 0.038927390 -0.136093621 0.062853255 14 1 0.003618665 0.006908901 -0.011938177 15 1 0.013477057 -0.002041194 0.003375977 16 1 0.011730507 0.002235962 0.004653010 17 1 0.003488309 -0.006993326 -0.011720881 18 6 -0.011318913 0.044529823 -0.033447984 19 1 0.001303277 0.009639787 0.003886618 20 1 -0.000737942 0.004840431 0.002215222 21 6 -0.011080096 -0.045419367 -0.034106908 22 1 0.001171467 -0.009386672 0.004222749 23 1 -0.000705629 -0.004908789 0.002183176 ------------------------------------------------------------------- Cartesian Forces: Max 0.136177731 RMS 0.046173048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117624367 RMS 0.017971860 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 --- -0.15893 0.00312 0.00365 0.00409 0.00566 Eigenvalues --- 0.01049 0.01119 0.01312 0.01929 0.02378 Eigenvalues --- 0.02644 0.02792 0.02855 0.03549 0.03714 Eigenvalues --- 0.03950 0.04474 0.04796 0.05314 0.05444 Eigenvalues --- 0.06002 0.06605 0.07032 0.07116 0.07301 Eigenvalues --- 0.07576 0.07726 0.09761 0.10022 0.10615 Eigenvalues --- 0.12536 0.13143 0.13546 0.14961 0.15897 Eigenvalues --- 0.15900 0.19685 0.19996 0.21647 0.22139 Eigenvalues --- 0.23979 0.24543 0.24710 0.25718 0.28226 Eigenvalues --- 0.28495 0.29944 0.30479 0.33221 0.35604 Eigenvalues --- 0.35605 0.35824 0.35824 0.35885 0.35912 Eigenvalues --- 0.36020 0.36021 0.37070 0.37071 0.55096 Eigenvalues --- 0.58999 1.10342 1.115291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 R7 R13 R12 1 0.57160 0.55350 -0.23117 0.21150 -0.19991 R17 D49 D68 D46 D4 1 -0.19948 -0.10549 0.10276 -0.09265 0.09007 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.20362 -0.01785 -0.02065 -0.15893 2 R2 -0.03271 -0.00123 0.00070 0.00312 3 R3 0.02689 -0.01668 -0.00053 0.00365 4 R4 0.20435 -0.01900 0.03278 0.00409 5 R5 -0.03033 0.00029 0.00017 0.00566 6 R6 0.02642 -0.01711 0.02754 0.01049 7 R7 -0.02052 -0.23117 -0.00206 0.01119 8 R8 -0.02342 -0.00569 -0.00023 0.01312 9 R9 0.13266 0.55350 -0.03570 0.01929 10 R10 -0.02358 -0.00616 -0.06715 0.02378 11 R11 0.14664 0.57160 0.00456 0.02644 12 R12 -0.21854 -0.19991 0.00304 0.02792 13 R13 -0.28095 0.21150 0.00610 0.02855 14 R14 -0.00493 -0.00036 0.00032 0.03549 15 R15 0.00743 0.00595 0.00161 0.03714 16 R16 -0.08018 -0.02106 -0.00960 0.03950 17 R17 -0.21865 -0.19948 -0.01499 0.04474 18 R18 0.00768 0.00579 -0.00045 0.04796 19 R19 -0.08076 -0.02033 0.00585 0.05314 20 R20 -0.00516 -0.00039 -0.00023 0.05444 21 R21 -0.00985 -0.00154 0.01784 0.06002 22 R22 0.00000 -0.00110 -0.00611 0.06605 23 R23 -0.13408 0.00014 -0.00467 0.07032 24 R24 -0.00965 -0.00150 -0.00811 0.07116 25 R25 -0.00037 -0.00096 0.00000 0.07301 26 A1 -0.16779 0.01950 -0.01288 0.07576 27 A2 0.20416 -0.04800 -0.00056 0.07726 28 A3 0.01062 0.03346 0.00330 0.09761 29 A4 0.17845 -0.07787 0.01301 0.10022 30 A5 -0.16655 0.01882 0.01774 0.10615 31 A6 0.20412 -0.04702 0.00501 0.12536 32 A7 0.00869 0.03328 -0.07271 0.13143 33 A8 0.11143 0.01424 -0.01786 0.13546 34 A9 -0.06031 0.04188 0.01640 0.14961 35 A10 -0.02342 -0.05184 -0.01831 0.15897 36 A11 0.01761 0.01999 -0.01327 0.15900 37 A12 -0.01082 -0.00260 -0.00539 0.19685 38 A13 -0.02652 -0.03311 -0.07226 0.19996 39 A14 0.11412 0.01419 0.02655 0.21647 40 A15 -0.06124 0.04132 0.01762 0.22139 41 A16 -0.02969 -0.05422 0.00072 0.23979 42 A17 0.02100 0.02052 -0.09214 0.24543 43 A18 -0.02181 0.00568 0.00244 0.24710 44 A19 -0.02615 -0.03653 -0.01944 0.25718 45 A20 0.06277 -0.01035 -0.00027 0.28226 46 A21 -0.00701 0.01369 -0.00049 0.28495 47 A22 -0.05205 -0.00232 -0.09235 0.29944 48 A23 -0.00760 -0.03135 0.02372 0.30479 49 A24 -0.04474 -0.00850 0.02532 0.33221 50 A25 -0.02275 -0.05419 -0.00352 0.35604 51 A26 0.06225 0.00896 -0.00009 0.35605 52 A27 -0.04493 0.06056 0.00009 0.35824 53 A28 0.02936 -0.00585 0.00001 0.35824 54 A29 -0.00354 -0.02670 -0.00082 0.35885 55 A30 -0.04320 -0.02181 -0.00943 0.35912 56 A31 -0.02249 -0.05179 0.00082 0.36020 57 A32 0.05959 0.00944 0.00369 0.36021 58 A33 -0.04204 0.05999 -0.00117 0.37070 59 A34 0.02776 -0.00516 -0.00138 0.37071 60 A35 0.05891 -0.01255 0.00130 0.55096 61 A36 -0.05015 -0.00156 0.10289 0.58999 62 A37 -0.00499 0.01537 0.00032 1.10342 63 A38 0.01411 0.01139 0.01055 1.11529 64 A39 -0.00692 -0.02170 0.000001000.00000 65 A40 0.01540 0.00781 0.000001000.00000 66 A41 0.02230 0.00548 0.000001000.00000 67 A42 -0.02069 0.00081 0.000001000.00000 68 A43 -0.02178 -0.00620 0.000001000.00000 69 A44 0.01430 0.00794 0.000001000.00000 70 A45 0.01655 0.01128 0.000001000.00000 71 A46 -0.00828 -0.02145 0.000001000.00000 72 A47 -0.02133 0.00052 0.000001000.00000 73 A48 -0.01988 -0.00552 0.000001000.00000 74 A49 0.02099 0.00487 0.000001000.00000 75 D1 -0.07434 -0.00401 0.000001000.00000 76 D2 0.09862 0.02059 0.000001000.00000 77 D3 0.07934 -0.02148 0.000001000.00000 78 D4 0.23488 0.09007 0.000001000.00000 79 D5 0.08086 -0.01755 0.000001000.00000 80 D6 -0.14882 -0.03441 0.000001000.00000 81 D7 0.00672 0.07714 0.000001000.00000 82 D8 -0.14729 -0.03048 0.000001000.00000 83 D9 0.07607 0.00394 0.000001000.00000 84 D10 -0.09203 -0.02100 0.000001000.00000 85 D11 -0.08462 0.02223 0.000001000.00000 86 D12 -0.22991 -0.08800 0.000001000.00000 87 D13 -0.07327 0.01087 0.000001000.00000 88 D14 0.13855 0.03558 0.000001000.00000 89 D15 -0.00675 -0.07465 0.000001000.00000 90 D16 0.14990 0.02422 0.000001000.00000 91 D17 0.00329 -0.00043 0.000001000.00000 92 D18 -0.02782 -0.08283 0.000001000.00000 93 D19 0.00162 -0.05222 0.000001000.00000 94 D20 0.02959 0.08158 0.000001000.00000 95 D21 -0.00153 -0.00083 0.000001000.00000 96 D22 0.02792 0.02979 0.000001000.00000 97 D23 0.00234 0.05088 0.000001000.00000 98 D24 -0.02877 -0.03153 0.000001000.00000 99 D25 0.00067 -0.00091 0.000001000.00000 100 D26 -0.05162 -0.02123 0.000001000.00000 101 D27 -0.10272 -0.01952 0.000001000.00000 102 D28 -0.11321 0.00653 0.000001000.00000 103 D29 0.05684 -0.02001 0.000001000.00000 104 D30 0.00574 -0.01831 0.000001000.00000 105 D31 -0.00475 0.00775 0.000001000.00000 106 D32 0.06422 -0.00933 0.000001000.00000 107 D33 0.01312 -0.00762 0.000001000.00000 108 D34 0.00263 0.01843 0.000001000.00000 109 D35 0.04656 0.02082 0.000001000.00000 110 D36 0.09940 0.01881 0.000001000.00000 111 D37 0.10975 -0.00828 0.000001000.00000 112 D38 -0.06004 0.02110 0.000001000.00000 113 D39 -0.00720 0.01908 0.000001000.00000 114 D40 0.00315 -0.00800 0.000001000.00000 115 D41 -0.06624 0.00995 0.000001000.00000 116 D42 -0.01339 0.00794 0.000001000.00000 117 D43 -0.00304 -0.01915 0.000001000.00000 118 D44 -0.00458 -0.00956 0.000001000.00000 119 D45 0.03082 0.00788 0.000001000.00000 120 D46 -0.07598 -0.09265 0.000001000.00000 121 D47 -0.04977 -0.02240 0.000001000.00000 122 D48 -0.01437 -0.00497 0.000001000.00000 123 D49 -0.12117 -0.10549 0.000001000.00000 124 D50 0.00053 0.00280 0.000001000.00000 125 D51 -0.05674 -0.01648 0.000001000.00000 126 D52 0.05587 0.01839 0.000001000.00000 127 D53 -0.00140 -0.00088 0.000001000.00000 128 D54 0.02810 -0.00071 0.000001000.00000 129 D55 -0.00008 -0.00204 0.000001000.00000 130 D56 0.02097 0.01185 0.000001000.00000 131 D57 0.09504 0.07303 0.000001000.00000 132 D58 0.06687 0.07170 0.000001000.00000 133 D59 0.08792 0.08559 0.000001000.00000 134 D60 -0.02176 -0.03483 0.000001000.00000 135 D61 -0.04993 -0.03616 0.000001000.00000 136 D62 -0.02888 -0.02227 0.000001000.00000 137 D63 0.00327 0.01474 0.000001000.00000 138 D64 0.05020 0.03078 0.000001000.00000 139 D65 -0.02956 -0.01489 0.000001000.00000 140 D66 0.01737 0.00114 0.000001000.00000 141 D67 0.07352 0.08673 0.000001000.00000 142 D68 0.12045 0.10276 0.000001000.00000 143 D69 -0.02244 -0.01957 0.000001000.00000 144 D70 -0.02952 -0.00732 0.000001000.00000 145 D71 -0.00239 -0.00665 0.000001000.00000 146 D72 -0.08697 -0.08168 0.000001000.00000 147 D73 -0.09404 -0.06944 0.000001000.00000 148 D74 -0.06692 -0.06877 0.000001000.00000 149 D75 0.02582 0.02726 0.000001000.00000 150 D76 0.01875 0.03950 0.000001000.00000 151 D77 0.04587 0.04017 0.000001000.00000 152 D78 0.00113 -0.00055 0.000001000.00000 153 D79 -0.01800 -0.02205 0.000001000.00000 154 D80 -0.01059 -0.02423 0.000001000.00000 155 D81 0.01837 0.02119 0.000001000.00000 156 D82 -0.00076 -0.00031 0.000001000.00000 157 D83 0.00665 -0.00249 0.000001000.00000 158 D84 0.01160 0.02385 0.000001000.00000 159 D85 -0.00753 0.00235 0.000001000.00000 160 D86 -0.00012 0.00017 0.000001000.00000 RFO step: Lambda0=2.640002797D-03 Lambda=-1.50695301D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.548 Iteration 1 RMS(Cart)= 0.02982696 RMS(Int)= 0.00092793 Iteration 2 RMS(Cart)= 0.00086399 RMS(Int)= 0.00046269 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00046269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51341 0.06163 0.00000 0.04075 0.04079 2.55420 R2 2.84279 -0.00597 0.00000 -0.00856 -0.00856 2.83424 R3 2.26578 0.00025 0.00000 -0.00750 -0.00750 2.25828 R4 2.51346 0.06174 0.00000 0.04054 0.04053 2.55400 R5 2.84459 -0.00531 0.00000 -0.00753 -0.00755 2.83704 R6 2.26546 -0.00016 0.00000 -0.00771 -0.00771 2.25775 R7 2.89008 -0.01911 0.00000 -0.06405 -0.06439 2.82569 R8 2.02677 -0.00626 0.00000 -0.00663 -0.00663 2.02014 R9 4.29611 -0.01780 0.00000 0.01206 0.01202 4.30813 R10 2.02671 -0.00632 0.00000 -0.00674 -0.00674 2.01998 R11 4.36822 -0.01806 0.00000 0.01536 0.01526 4.38348 R12 2.71747 -0.05533 0.00000 -0.07154 -0.07123 2.64623 R13 3.20066 -0.11762 0.00000 -0.18880 -0.18791 3.01275 R14 2.02107 -0.00148 0.00000 -0.00168 -0.00168 2.01939 R15 2.04552 0.00181 0.00000 0.00179 0.00179 2.04731 R16 2.96053 -0.02344 0.00000 -0.03687 -0.03703 2.92351 R17 2.71739 -0.05536 0.00000 -0.07196 -0.07167 2.64571 R18 2.04569 0.00198 0.00000 0.00208 0.00208 2.04777 R19 2.96012 -0.02347 0.00000 -0.03714 -0.03732 2.92280 R20 2.02092 -0.00155 0.00000 -0.00177 -0.00177 2.01915 R21 2.04038 -0.00284 0.00000 -0.00334 -0.00334 2.03704 R22 2.04357 0.00018 0.00000 0.00040 0.00040 2.04397 R23 3.13179 -0.04245 0.00000 -0.07583 -0.07639 3.05540 R24 2.04052 -0.00275 0.00000 -0.00320 -0.00320 2.03732 R25 2.04332 0.00010 0.00000 0.00032 0.00032 2.04364 A1 1.91396 -0.02724 0.00000 -0.02215 -0.02351 1.89044 A2 2.07355 0.02618 0.00000 0.01705 0.01621 2.08976 A3 2.26410 0.00667 0.00000 0.02394 0.02331 2.28742 A4 1.78054 0.01809 0.00000 0.02953 0.02982 1.81036 A5 1.91519 -0.02701 0.00000 -0.02192 -0.02326 1.89193 A6 2.07313 0.02624 0.00000 0.01717 0.01640 2.08953 A7 2.26260 0.00629 0.00000 0.02324 0.02268 2.28528 A8 1.74961 0.02568 0.00000 0.03116 0.03154 1.78115 A9 2.42864 -0.02355 0.00000 -0.03793 -0.03885 2.38979 A10 1.77050 0.00009 0.00000 -0.00114 -0.00198 1.76852 A11 1.84290 0.00092 0.00000 0.02724 0.02773 1.87063 A12 1.76851 -0.00026 0.00000 0.00694 0.00674 1.77525 A13 1.81153 0.00216 0.00000 -0.01522 -0.01623 1.79530 A14 1.75155 0.02637 0.00000 0.03204 0.03245 1.78400 A15 2.42819 -0.02376 0.00000 -0.03861 -0.03960 2.38860 A16 1.75579 -0.00108 0.00000 -0.00148 -0.00213 1.75367 A17 1.84517 0.00125 0.00000 0.02855 0.02904 1.87421 A18 1.82240 -0.00379 0.00000 -0.00068 -0.00091 1.82150 A19 1.79171 0.00291 0.00000 -0.01547 -0.01636 1.77535 A20 1.87492 0.02082 0.00000 0.03923 0.03991 1.91483 A21 2.10916 -0.00153 0.00000 0.00060 0.00009 2.10925 A22 2.29633 -0.01875 0.00000 -0.03779 -0.03835 2.25798 A23 1.71760 0.00367 0.00000 -0.00578 -0.00668 1.71092 A24 1.80635 -0.00548 0.00000 -0.01331 -0.01338 1.79297 A25 1.75381 0.00495 0.00000 -0.00108 -0.00148 1.75233 A26 1.84279 0.01700 0.00000 0.04745 0.04794 1.89073 A27 2.35747 -0.02658 0.00000 -0.04466 -0.04473 2.31274 A28 1.90189 0.00730 0.00000 0.01096 0.01099 1.91289 A29 1.73927 0.00437 0.00000 -0.00434 -0.00533 1.73394 A30 1.74595 -0.00341 0.00000 -0.00961 -0.00971 1.73624 A31 1.77492 0.00444 0.00000 -0.00169 -0.00211 1.77281 A32 1.84096 0.01664 0.00000 0.04671 0.04719 1.88814 A33 2.35942 -0.02616 0.00000 -0.04366 -0.04373 2.31568 A34 1.90083 0.00712 0.00000 0.01044 0.01048 1.91131 A35 1.87235 0.02021 0.00000 0.03794 0.03858 1.91093 A36 2.29761 -0.01841 0.00000 -0.03703 -0.03759 2.26002 A37 2.11053 -0.00126 0.00000 0.00121 0.00070 2.11123 A38 1.86025 0.00479 0.00000 0.01167 0.01182 1.87207 A39 1.83390 0.00102 0.00000 -0.00168 -0.00160 1.83231 A40 1.86058 0.00208 0.00000 0.01167 0.01157 1.87215 A41 1.88715 0.00249 0.00000 0.00614 0.00599 1.89314 A42 2.06782 -0.00508 0.00000 -0.01745 -0.01746 2.05036 A43 1.93842 -0.00423 0.00000 -0.00777 -0.00788 1.93054 A44 1.85985 0.00202 0.00000 0.01143 0.01132 1.87117 A45 1.86203 0.00512 0.00000 0.01270 0.01284 1.87486 A46 1.83288 0.00079 0.00000 -0.00236 -0.00226 1.83062 A47 2.06732 -0.00525 0.00000 -0.01786 -0.01785 2.04947 A48 1.93968 -0.00399 0.00000 -0.00714 -0.00725 1.93243 A49 1.88632 0.00238 0.00000 0.00578 0.00562 1.89195 D1 0.73238 -0.02092 0.00000 -0.05709 -0.05736 0.67503 D2 -2.65078 0.00051 0.00000 0.01668 0.01587 -2.63491 D3 -0.44367 0.01373 0.00000 0.03555 0.03565 -0.40802 D4 1.81132 0.03141 0.00000 0.09768 0.09656 1.90788 D5 -2.31045 0.01133 0.00000 0.02857 0.02886 -2.28159 D6 2.97395 -0.01342 0.00000 -0.04629 -0.04622 2.92774 D7 -1.05424 0.00426 0.00000 0.01584 0.01469 -1.03955 D8 1.10718 -0.01581 0.00000 -0.05327 -0.05301 1.05417 D9 -0.73088 0.02114 0.00000 0.05742 0.05768 -0.67320 D10 2.65510 0.00037 0.00000 -0.01420 -0.01347 2.64164 D11 0.43922 -0.01450 0.00000 -0.03653 -0.03666 0.40256 D12 -1.80876 -0.03074 0.00000 -0.09553 -0.09449 -1.90325 D13 2.25262 -0.00824 0.00000 -0.02163 -0.02193 2.23069 D14 -2.98137 0.01199 0.00000 0.04293 0.04284 -2.93852 D15 1.05384 -0.00425 0.00000 -0.01607 -0.01498 1.03886 D16 -1.16796 0.01825 0.00000 0.05783 0.05757 -1.11039 D17 0.00248 0.00051 0.00000 0.00064 0.00068 0.00316 D18 -2.58425 0.00880 0.00000 0.00186 0.00051 -2.58374 D19 1.81569 0.00658 0.00000 0.00882 0.00838 1.82406 D20 2.58640 -0.00850 0.00000 -0.00188 -0.00059 2.58581 D21 -0.00033 -0.00021 0.00000 -0.00066 -0.00076 -0.00109 D22 -1.88358 -0.00242 0.00000 0.00631 0.00710 -1.87647 D23 -1.81254 -0.00598 0.00000 -0.00765 -0.00716 -1.81971 D24 1.88391 0.00231 0.00000 -0.00642 -0.00733 1.87658 D25 0.00066 0.00010 0.00000 0.00054 0.00054 0.00120 D26 -3.02196 -0.00478 0.00000 0.00537 0.00557 -3.01639 D27 1.38046 -0.02238 0.00000 -0.04002 -0.04002 1.34044 D28 -0.57227 -0.03012 0.00000 -0.04777 -0.04768 -0.61995 D29 -1.22358 0.02216 0.00000 0.03960 0.04000 -1.18358 D30 -3.10434 0.00457 0.00000 -0.00580 -0.00559 -3.10993 D31 1.22611 -0.00317 0.00000 -0.01355 -0.01325 1.21286 D32 0.68501 0.02371 0.00000 0.06655 0.06699 0.75201 D33 -1.19575 0.00611 0.00000 0.02116 0.02141 -1.17434 D34 3.13471 -0.00163 0.00000 0.01341 0.01374 -3.13474 D35 3.02151 0.00414 0.00000 -0.00704 -0.00721 3.01431 D36 -1.37066 0.02190 0.00000 0.03814 0.03815 -1.33251 D37 0.59471 0.02975 0.00000 0.04552 0.04543 0.64014 D38 1.21150 -0.02261 0.00000 -0.04049 -0.04085 1.17066 D39 3.10252 -0.00485 0.00000 0.00470 0.00451 3.10703 D40 -1.21530 0.00300 0.00000 0.01208 0.01179 -1.20351 D41 -0.71095 -0.02374 0.00000 -0.06572 -0.06617 -0.77712 D42 1.18006 -0.00599 0.00000 -0.02054 -0.02082 1.15925 D43 -3.13775 0.00186 0.00000 -0.01316 -0.01354 3.13189 D44 -1.25168 0.00358 0.00000 0.00904 0.00873 -1.24295 D45 -3.11269 0.00414 0.00000 0.01388 0.01395 -3.09875 D46 0.74021 -0.00074 0.00000 -0.02665 -0.02621 0.71400 D47 1.96120 -0.00252 0.00000 -0.01543 -0.01605 1.94515 D48 0.10019 -0.00196 0.00000 -0.01059 -0.01083 0.08935 D49 -2.33010 -0.00685 0.00000 -0.05113 -0.05099 -2.38109 D50 0.00044 -0.00001 0.00000 0.00063 0.00068 0.00111 D51 -3.06068 -0.00853 0.00000 -0.03192 -0.03118 -3.09186 D52 3.06020 0.00829 0.00000 0.03152 0.03086 3.09106 D53 -0.00091 -0.00023 0.00000 -0.00104 -0.00101 -0.00192 D54 -0.98322 0.00255 0.00000 0.00191 0.00214 -0.98108 D55 -2.98350 -0.00280 0.00000 -0.00932 -0.00908 -2.99257 D56 1.24106 0.00058 0.00000 -0.00504 -0.00466 1.23640 D57 -2.96139 0.00791 0.00000 0.04048 0.04031 -2.92109 D58 1.32151 0.00256 0.00000 0.02925 0.02909 1.35060 D59 -0.73712 0.00593 0.00000 0.03352 0.03351 -0.70361 D60 0.90761 0.00087 0.00000 -0.00982 -0.00987 0.89774 D61 -1.09266 -0.00448 0.00000 -0.02105 -0.02109 -1.11376 D62 3.13189 -0.00110 0.00000 -0.01678 -0.01668 3.11522 D63 1.30989 -0.00569 0.00000 -0.01394 -0.01363 1.29626 D64 -1.90179 0.00063 0.00000 0.01204 0.01270 -1.88909 D65 3.11329 -0.00390 0.00000 -0.01436 -0.01443 3.09886 D66 -0.09839 0.00241 0.00000 0.01162 0.01191 -0.08648 D67 -0.74219 0.00069 0.00000 0.02539 0.02495 -0.71724 D68 2.32931 0.00700 0.00000 0.05137 0.05129 2.38060 D69 -1.30119 0.00091 0.00000 0.00760 0.00718 -1.29401 D70 0.92312 -0.00111 0.00000 0.00065 0.00039 0.92351 D71 2.92276 0.00414 0.00000 0.01159 0.01133 2.93409 D72 0.73782 -0.00602 0.00000 -0.03379 -0.03378 0.70404 D73 2.96212 -0.00804 0.00000 -0.04074 -0.04057 2.92155 D74 -1.32142 -0.00279 0.00000 -0.02979 -0.02963 -1.35105 D75 -3.13399 0.00066 0.00000 0.01567 0.01557 -3.11842 D76 -0.90968 -0.00135 0.00000 0.00872 0.00877 -0.90091 D77 1.08996 0.00390 0.00000 0.01966 0.01971 1.10967 D78 0.00090 0.00022 0.00000 0.00084 0.00082 0.00172 D79 -2.09560 -0.00467 0.00000 -0.01322 -0.01316 -2.10876 D80 1.98841 0.00029 0.00000 0.00085 0.00077 1.98918 D81 2.09597 0.00484 0.00000 0.01401 0.01393 2.10990 D82 -0.00052 -0.00004 0.00000 -0.00005 -0.00005 -0.00057 D83 -2.19970 0.00491 0.00000 0.01402 0.01388 -2.18582 D84 -1.98761 -0.00003 0.00000 0.00023 0.00028 -1.98732 D85 2.19908 -0.00492 0.00000 -0.01384 -0.01370 2.18539 D86 -0.00010 0.00004 0.00000 0.00024 0.00024 0.00014 Item Value Threshold Converged? Maximum Force 0.117624 0.000450 NO RMS Force 0.017972 0.000300 NO Maximum Displacement 0.155959 0.001800 NO RMS Displacement 0.030070 0.001200 NO Predicted change in Energy=-7.135949D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.692692 -1.030365 -0.271706 2 8 0 2.523663 0.034566 -0.223779 3 6 0 1.687865 1.095746 -0.267811 4 6 0 0.570643 0.779844 -1.219608 5 6 0 0.577410 -0.715426 -1.223755 6 1 0 0.260257 1.096886 -2.192200 7 1 0 0.269209 -1.033505 -2.196606 8 8 0 2.007982 2.123754 0.250019 9 8 0 2.014391 -2.057074 0.248364 10 6 0 -2.259377 -0.830191 -0.789698 11 6 0 -1.257942 -1.302784 0.067447 12 6 0 -1.255731 1.230876 0.068123 13 6 0 -2.259338 0.764087 -0.789212 14 1 0 -2.913836 -1.507910 -1.294001 15 1 0 -1.248907 -2.384957 0.016887 16 1 0 -1.245677 2.313355 0.019180 17 1 0 -2.911622 1.443749 -1.293447 18 6 0 -0.775155 -0.844445 1.463947 19 1 0 0.160251 -1.343518 1.658717 20 1 0 -1.516221 -1.223836 2.154449 21 6 0 -0.772193 0.772400 1.463907 22 1 0 0.165483 1.267263 1.659305 23 1 0 -1.511117 1.156387 2.153889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.351623 0.000000 3 C 2.126120 1.351518 0.000000 4 C 2.331174 2.315470 1.501299 0.000000 5 C 1.499813 2.313079 2.329652 1.495291 0.000000 6 H 3.203961 3.182170 2.396108 1.069013 2.079170 7 H 2.394066 3.180469 3.204145 2.081735 1.068925 8 O 3.212486 2.203433 1.194748 2.455981 3.504210 9 O 1.195029 2.203913 3.211437 3.505347 2.456027 10 C 3.990894 4.893417 4.422931 3.284212 2.872096 11 C 2.982529 4.021672 3.813544 3.055744 2.319636 12 C 3.731206 3.974944 2.965783 2.279763 2.969418 13 C 4.371088 4.871243 3.995281 2.862565 3.228765 14 H 4.742704 5.752478 5.385884 4.169046 3.580750 15 H 3.251340 4.488239 4.563000 3.854302 2.768024 16 H 4.460840 4.411330 3.189138 2.680535 3.747272 17 H 5.325871 5.715969 4.725284 3.545756 4.103686 18 C 3.022801 3.808316 3.581870 3.413349 3.011614 19 H 2.484547 3.320936 3.463398 3.600256 2.979457 20 H 4.027503 4.853885 4.638316 4.444547 4.006749 21 C 3.512545 3.775625 3.025770 3.000752 3.355380 22 H 3.367531 3.259840 2.461878 2.947858 3.523176 23 H 4.574908 4.815728 4.012704 3.981958 4.390228 6 7 8 9 10 6 H 0.000000 7 H 2.130415 0.000000 8 O 3.173867 4.356327 0.000000 9 O 4.356697 3.173521 4.180833 0.000000 10 C 3.468313 2.900771 5.293123 4.565951 0.000000 11 C 3.628960 2.744200 4.737168 3.363012 1.400326 12 C 2.724928 3.547091 3.388531 4.640776 2.447685 13 C 2.903014 3.406705 4.597686 5.224967 1.594278 14 H 4.203165 3.342384 6.308508 5.193063 1.068617 15 H 4.390999 3.005103 5.566879 3.287887 2.022109 16 H 2.939019 4.290228 3.267343 5.457217 3.400552 17 H 3.314949 4.131606 5.200692 6.236870 2.418676 18 C 4.267113 3.811310 4.246137 3.275619 2.698524 19 H 4.560168 3.869301 4.173789 2.436410 3.480350 20 H 5.237842 4.706980 5.220462 4.097886 3.061901 21 C 3.812920 4.212500 3.321003 4.153134 3.139864 22 H 3.856435 4.491362 2.472745 4.057146 4.034460 23 H 4.693591 5.185749 4.116380 5.136785 3.629199 11 12 13 14 15 11 C 0.000000 12 C 2.533662 0.000000 13 C 2.451248 1.400051 0.000000 14 H 2.153510 3.479316 2.417674 0.000000 15 H 1.083390 3.616202 3.404004 2.293388 0.000000 16 H 3.616482 1.083631 2.020208 4.371415 4.698313 17 H 3.482835 2.154335 1.068489 2.951660 4.374996 18 C 1.547052 2.546809 3.141163 3.552523 2.166010 19 H 2.131917 3.341033 4.035934 4.265628 2.401234 20 H 2.104405 3.232062 3.628940 3.731734 2.447209 21 C 2.548027 1.546681 2.699669 4.170432 3.505712 22 H 3.341450 2.133784 3.482553 5.089774 4.246968 23 H 3.234944 2.102663 3.061957 4.577559 4.144472 16 17 18 19 20 16 H 0.000000 17 H 2.292286 0.000000 18 C 3.504346 4.171756 0.000000 19 H 4.247050 5.091221 1.077958 0.000000 20 H 4.140566 4.577242 1.081624 1.752322 0.000000 21 C 2.164709 3.553993 1.616847 2.320455 2.239505 22 H 2.403266 4.268309 2.319973 2.610786 3.046124 23 H 2.442543 3.732040 2.240756 3.047653 2.380228 21 22 23 21 C 0.000000 22 H 1.078103 0.000000 23 H 1.081448 1.751540 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464603 1.089462 -0.205556 2 8 0 -2.337870 0.060431 -0.132169 3 6 0 -1.546813 -1.034760 -0.169401 4 6 0 -0.428885 -0.779128 -1.138311 5 6 0 -0.374454 0.714931 -1.165108 6 1 0 -0.143230 -1.122958 -2.109378 7 1 0 -0.064970 1.005703 -2.146063 8 8 0 -1.902641 -2.040994 0.367537 9 8 0 -1.737829 2.136081 0.302410 10 6 0 2.469572 0.719306 -0.764563 11 6 0 1.498505 1.245259 0.096434 12 6 0 1.392533 -1.285881 0.135643 13 6 0 2.404242 -0.873442 -0.739846 14 1 0 3.145251 1.362032 -1.286388 15 1 0 1.533205 2.326025 0.029535 16 1 0 1.337575 -2.367634 0.103274 17 1 0 3.022153 -1.586710 -1.240947 18 6 0 1.013843 0.827781 1.505045 19 1 0 0.102023 1.367719 1.702644 20 1 0 1.777913 1.186500 2.181379 21 6 0 0.944662 -0.787398 1.529612 22 1 0 -0.010127 -1.240346 1.742972 23 1 0 1.675319 -1.191248 2.217054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2399266 0.8019541 0.6562698 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 807.6949071620 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.18D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.001498 -0.005352 -0.000657 Ang= -0.64 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.457361889 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013136686 -0.093313862 -0.048190963 2 8 0.000945997 0.000475135 0.034736443 3 6 0.013251165 0.093715190 -0.047028560 4 6 -0.022240082 -0.111581534 0.022319897 5 6 -0.018874041 0.104791370 0.020593448 6 1 0.006025227 0.036654105 0.013553946 7 1 0.006635680 -0.036393423 0.013396827 8 8 -0.011951226 0.002507957 0.006436295 9 8 -0.011487000 -0.002625499 0.006348781 10 6 0.020440940 0.117810059 0.043391581 11 6 -0.016067097 -0.049682329 -0.025915937 12 6 -0.015492963 0.056634448 -0.026279743 13 6 0.019839566 -0.118253582 0.043375040 14 1 0.003800120 0.005767069 -0.011569495 15 1 0.011090566 -0.000177196 0.002244394 16 1 0.009604688 0.000359035 0.003441554 17 1 0.003671101 -0.005816417 -0.011354449 18 6 -0.007875341 0.035178327 -0.026737019 19 1 0.001419769 0.007037600 0.004600872 20 1 0.000295853 0.002726520 0.002555890 21 6 -0.007709029 -0.036101532 -0.027300225 22 1 0.001228026 -0.006800629 0.004755098 23 1 0.000311397 -0.002910811 0.002626325 ------------------------------------------------------------------- Cartesian Forces: Max 0.118253582 RMS 0.037518332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092889639 RMS 0.013425948 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 --- -0.15364 0.00306 0.00367 0.00395 0.00552 Eigenvalues --- 0.01046 0.01051 0.01241 0.02013 0.02558 Eigenvalues --- 0.02662 0.02871 0.02993 0.03572 0.03729 Eigenvalues --- 0.04325 0.04515 0.04848 0.05385 0.05539 Eigenvalues --- 0.05918 0.06823 0.06999 0.07069 0.07345 Eigenvalues --- 0.07659 0.07798 0.09793 0.09980 0.10356 Eigenvalues --- 0.11189 0.12704 0.13712 0.14519 0.15887 Eigenvalues --- 0.15964 0.19770 0.20606 0.21534 0.22003 Eigenvalues --- 0.23592 0.24448 0.24691 0.25739 0.28303 Eigenvalues --- 0.28541 0.30347 0.30896 0.33389 0.35605 Eigenvalues --- 0.35609 0.35824 0.35824 0.35885 0.35927 Eigenvalues --- 0.36020 0.36032 0.37070 0.37073 0.55535 Eigenvalues --- 0.58336 1.10342 1.115021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 R13 R7 R12 1 0.57914 0.56229 0.26227 -0.22160 -0.19329 R17 A4 D49 D18 D46 1 -0.19265 -0.08559 -0.08324 -0.08250 -0.08236 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.16961 -0.02045 -0.03811 -0.15364 2 R2 -0.02674 0.00091 -0.00090 0.00306 3 R3 0.00926 -0.01459 0.00298 0.00367 4 R4 0.16955 -0.02151 -0.03419 0.00395 5 R5 -0.02470 0.00226 0.00056 0.00552 6 R6 0.00880 -0.01501 -0.02841 0.01046 7 R7 -0.07291 -0.22160 0.01292 0.01051 8 R8 -0.01949 -0.00492 0.00038 0.01241 9 R9 0.01449 0.56229 0.00134 0.02013 10 R10 -0.01968 -0.00538 0.05933 0.02558 11 R11 0.02192 0.57914 -0.01423 0.02662 12 R12 -0.18841 -0.19329 -0.00836 0.02871 13 R13 -0.37489 0.26227 0.03523 0.02993 14 R14 -0.00435 -0.00009 0.00059 0.03572 15 R15 0.00591 0.00590 0.00271 0.03729 16 R16 -0.08408 -0.01382 -0.01753 0.04325 17 R17 -0.18893 -0.19265 -0.03430 0.04515 18 R18 0.00631 0.00567 -0.00031 0.04848 19 R19 -0.08465 -0.01301 0.01118 0.05385 20 R20 -0.00456 -0.00011 -0.00239 0.05539 21 R21 -0.00867 -0.00101 0.02338 0.05918 22 R22 0.00035 -0.00124 -0.00950 0.06823 23 R23 -0.16167 0.01769 -0.00693 0.06999 24 R24 -0.00844 -0.00101 0.00752 0.07069 25 R25 0.00006 -0.00109 -0.00054 0.07345 26 A1 -0.12725 0.01942 -0.01566 0.07659 27 A2 0.14040 -0.04804 -0.00054 0.07798 28 A3 0.02206 0.02653 0.00579 0.09793 29 A4 0.15505 -0.08559 -0.03486 0.09980 30 A5 -0.12638 0.01859 -0.02863 0.10356 31 A6 0.14099 -0.04704 -0.04871 0.11189 32 A7 0.02075 0.02652 0.00241 0.12704 33 A8 0.10618 0.00971 0.00147 0.13712 34 A9 -0.10679 0.04849 0.00907 0.14519 35 A10 -0.00893 -0.05168 0.01282 0.15887 36 A11 0.04567 0.00671 -0.00019 0.15964 37 A12 0.00641 -0.00651 -0.00016 0.19770 38 A13 -0.02718 -0.02524 -0.05238 0.20606 39 A14 0.10845 0.00938 -0.02645 0.21534 40 A15 -0.10810 0.04798 0.02896 0.22003 41 A16 -0.01182 -0.05453 -0.03516 0.23592 42 A17 0.04878 0.00677 0.00047 0.24448 43 A18 -0.01022 0.00411 0.00012 0.24691 44 A19 -0.02643 -0.02860 -0.00912 0.25739 45 A20 0.08615 -0.02043 0.00002 0.28303 46 A21 -0.00712 0.01309 -0.00022 0.28541 47 A22 -0.07634 0.00738 -0.01118 0.30347 48 A23 -0.00549 -0.02769 -0.05589 0.30896 49 A24 -0.03346 -0.00376 0.02030 0.33389 50 A25 -0.00900 -0.05229 -0.00004 0.35605 51 A26 0.09213 -0.00693 -0.00305 0.35609 52 A27 -0.09455 0.07044 -0.00014 0.35824 53 A28 0.03214 -0.00978 -0.00010 0.35824 54 A29 -0.00257 -0.02279 -0.00040 0.35885 55 A30 -0.02581 -0.01863 -0.00680 0.35927 56 A31 -0.01017 -0.04945 0.00008 0.36020 57 A32 0.08992 -0.00630 0.00466 0.36032 58 A33 -0.09210 0.06972 -0.00020 0.37070 59 A34 0.03085 -0.00886 -0.00172 0.37073 60 A35 0.08264 -0.02233 0.00119 0.55535 61 A36 -0.07458 0.00789 0.05907 0.58336 62 A37 -0.00542 0.01460 0.00016 1.10342 63 A38 0.02225 0.00845 0.00784 1.11502 64 A39 -0.00246 -0.02150 0.000001000.00000 65 A40 0.02388 0.00290 0.000001000.00000 66 A41 0.01846 0.00404 0.000001000.00000 67 A42 -0.03533 0.00725 0.000001000.00000 68 A43 -0.02209 -0.00429 0.000001000.00000 69 A44 0.02302 0.00301 0.000001000.00000 70 A45 0.02453 0.00796 0.000001000.00000 71 A46 -0.00379 -0.02093 0.000001000.00000 72 A47 -0.03607 0.00711 0.000001000.00000 73 A48 -0.02041 -0.00379 0.000001000.00000 74 A49 0.01739 0.00353 0.000001000.00000 75 D1 -0.13948 0.01869 0.000001000.00000 76 D2 0.04854 0.01119 0.000001000.00000 77 D3 0.10572 -0.03383 0.000001000.00000 78 D4 0.24133 0.05618 0.000001000.00000 79 D5 0.09152 -0.02510 0.000001000.00000 80 D6 -0.12382 -0.01522 0.000001000.00000 81 D7 0.01179 0.07479 0.000001000.00000 82 D8 -0.13801 -0.00649 0.000001000.00000 83 D9 0.14081 -0.01889 0.000001000.00000 84 D10 -0.04277 -0.01260 0.000001000.00000 85 D11 -0.10971 0.03488 0.000001000.00000 86 D12 -0.23739 -0.05477 0.000001000.00000 87 D13 -0.07743 0.01643 0.000001000.00000 88 D14 0.11501 0.01753 0.000001000.00000 89 D15 -0.01266 -0.07212 0.000001000.00000 90 D16 0.14730 -0.00092 0.000001000.00000 91 D17 0.00272 -0.00065 0.000001000.00000 92 D18 0.00613 -0.08250 0.000001000.00000 93 D19 0.02176 -0.05492 0.000001000.00000 94 D20 -0.00536 0.08118 0.000001000.00000 95 D21 -0.00195 -0.00067 0.000001000.00000 96 D22 0.01368 0.02692 0.000001000.00000 97 D23 -0.01817 0.05317 0.000001000.00000 98 D24 -0.01475 -0.02869 0.000001000.00000 99 D25 0.00087 -0.00110 0.000001000.00000 100 D26 -0.02476 -0.02510 0.000001000.00000 101 D27 -0.11165 -0.00865 0.000001000.00000 102 D28 -0.13401 0.01917 0.000001000.00000 103 D29 0.08651 -0.03044 0.000001000.00000 104 D30 -0.00038 -0.01400 0.000001000.00000 105 D31 -0.02274 0.01383 0.000001000.00000 106 D32 0.12912 -0.03316 0.000001000.00000 107 D33 0.04222 -0.01672 0.000001000.00000 108 D34 0.01986 0.01111 0.000001000.00000 109 D35 0.02034 0.02526 0.000001000.00000 110 D36 0.10772 0.00887 0.000001000.00000 111 D37 0.12921 -0.01959 0.000001000.00000 112 D38 -0.08875 0.03150 0.000001000.00000 113 D39 -0.00137 0.01512 0.000001000.00000 114 D40 0.02012 -0.01335 0.000001000.00000 115 D41 -0.12877 0.03307 0.000001000.00000 116 D42 -0.04139 0.01668 0.000001000.00000 117 D43 -0.01990 -0.01178 0.000001000.00000 118 D44 0.01464 -0.01428 0.000001000.00000 119 D45 0.03046 0.00218 0.000001000.00000 120 D46 -0.05383 -0.08236 0.000001000.00000 121 D47 -0.03844 -0.01517 0.000001000.00000 122 D48 -0.02262 0.00130 0.000001000.00000 123 D49 -0.10691 -0.08324 0.000001000.00000 124 D50 0.00101 0.00260 0.000001000.00000 125 D51 -0.06363 -0.00144 0.000001000.00000 126 D52 0.06299 0.00368 0.000001000.00000 127 D53 -0.00164 -0.00036 0.000001000.00000 128 D54 0.01545 -0.00013 0.000001000.00000 129 D55 -0.01423 0.00165 0.000001000.00000 130 D56 0.00117 0.01579 0.000001000.00000 131 D57 0.08512 0.05668 0.000001000.00000 132 D58 0.05544 0.05846 0.000001000.00000 133 D59 0.07084 0.07260 0.000001000.00000 134 D60 -0.01557 -0.02987 0.000001000.00000 135 D61 -0.04525 -0.02809 0.000001000.00000 136 D62 -0.02985 -0.01396 0.000001000.00000 137 D63 -0.02348 0.02116 0.000001000.00000 138 D64 0.03213 0.02470 0.000001000.00000 139 D65 -0.03016 -0.00912 0.000001000.00000 140 D66 0.02545 -0.00558 0.000001000.00000 141 D67 0.05157 0.07692 0.000001000.00000 142 D68 0.10718 0.08046 0.000001000.00000 143 D69 0.00376 -0.02438 0.000001000.00000 144 D70 -0.01049 -0.00884 0.000001000.00000 145 D71 0.01832 -0.01119 0.000001000.00000 146 D72 -0.07074 -0.06844 0.000001000.00000 147 D73 -0.08499 -0.05289 0.000001000.00000 148 D74 -0.05618 -0.05525 0.000001000.00000 149 D75 0.02714 0.01959 0.000001000.00000 150 D76 0.01288 0.03514 0.000001000.00000 151 D77 0.04170 0.03279 0.000001000.00000 152 D78 0.00130 -0.00098 0.000001000.00000 153 D79 -0.02483 -0.01859 0.000001000.00000 154 D80 -0.00084 -0.02600 0.000001000.00000 155 D81 0.02565 0.01726 0.000001000.00000 156 D82 -0.00048 -0.00034 0.000001000.00000 157 D83 0.02351 -0.00776 0.000001000.00000 158 D84 0.00229 0.02503 0.000001000.00000 159 D85 -0.02385 0.00743 0.000001000.00000 160 D86 0.00015 0.00001 0.000001000.00000 RFO step: Lambda0=8.935364888D-03 Lambda=-1.18328448D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.514 Iteration 1 RMS(Cart)= 0.02689120 RMS(Int)= 0.00097914 Iteration 2 RMS(Cart)= 0.00103804 RMS(Int)= 0.00053408 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00053408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55420 0.04038 0.00000 0.03305 0.03313 2.58733 R2 2.83424 -0.00427 0.00000 -0.00759 -0.00760 2.82664 R3 2.25828 0.00193 0.00000 -0.00532 -0.00532 2.25296 R4 2.55400 0.04025 0.00000 0.03234 0.03238 2.58637 R5 2.83704 -0.00377 0.00000 -0.00649 -0.00651 2.83053 R6 2.25775 0.00175 0.00000 -0.00544 -0.00544 2.25231 R7 2.82569 -0.02009 0.00000 -0.10369 -0.10435 2.72134 R8 2.02014 -0.00321 0.00000 -0.00294 -0.00294 2.01720 R9 4.30813 -0.01474 0.00000 0.08109 0.08101 4.38914 R10 2.01998 -0.00328 0.00000 -0.00314 -0.00314 2.01684 R11 4.38348 -0.01488 0.00000 0.08553 0.08532 4.46880 R12 2.64623 -0.02628 0.00000 -0.04313 -0.04280 2.60343 R13 3.01275 -0.09289 0.00000 -0.15585 -0.15496 2.85779 R14 2.01939 -0.00052 0.00000 0.00006 0.00006 2.01945 R15 2.04731 0.00016 0.00000 -0.00106 -0.00106 2.04625 R16 2.92351 -0.01472 0.00000 -0.02433 -0.02443 2.89907 R17 2.64571 -0.02625 0.00000 -0.04289 -0.04255 2.60316 R18 2.04777 0.00029 0.00000 -0.00084 -0.00084 2.04693 R19 2.92280 -0.01478 0.00000 -0.02443 -0.02452 2.89828 R20 2.01915 -0.00058 0.00000 -0.00004 -0.00004 2.01911 R21 2.03704 -0.00119 0.00000 -0.00050 -0.00050 2.03654 R22 2.04397 0.00047 0.00000 0.00120 0.00120 2.04518 R23 3.05540 -0.02850 0.00000 -0.04757 -0.04788 3.00752 R24 2.03732 -0.00119 0.00000 -0.00059 -0.00059 2.03673 R25 2.04364 0.00043 0.00000 0.00120 0.00120 2.04484 A1 1.89044 -0.01905 0.00000 -0.02059 -0.02135 1.86910 A2 2.08976 0.01891 0.00000 0.01550 0.01533 2.10510 A3 2.28742 0.00324 0.00000 0.01307 0.01298 2.30039 A4 1.81036 0.01310 0.00000 0.01314 0.01305 1.82342 A5 1.89193 -0.01891 0.00000 -0.02064 -0.02140 1.87053 A6 2.08953 0.01905 0.00000 0.01618 0.01605 2.10558 A7 2.28528 0.00296 0.00000 0.01248 0.01241 2.29769 A8 1.78115 0.01886 0.00000 0.03201 0.03236 1.81351 A9 2.38979 -0.01970 0.00000 -0.04081 -0.04231 2.34748 A10 1.76852 -0.00049 0.00000 -0.01067 -0.01173 1.75678 A11 1.87063 0.00354 0.00000 0.03503 0.03566 1.90629 A12 1.77525 0.00188 0.00000 0.01463 0.01449 1.78974 A13 1.79530 -0.00034 0.00000 -0.02091 -0.02237 1.77294 A14 1.78400 0.01932 0.00000 0.03249 0.03282 1.81682 A15 2.38860 -0.01990 0.00000 -0.04139 -0.04291 2.34569 A16 1.75367 -0.00097 0.00000 -0.01035 -0.01120 1.74246 A17 1.87421 0.00386 0.00000 0.03604 0.03665 1.91086 A18 1.82150 -0.00110 0.00000 0.00757 0.00736 1.82886 A19 1.77535 0.00013 0.00000 -0.02149 -0.02275 1.75260 A20 1.91483 0.01764 0.00000 0.04294 0.04365 1.95848 A21 2.10925 -0.00118 0.00000 0.00077 0.00021 2.10946 A22 2.25798 -0.01612 0.00000 -0.04233 -0.04291 2.21506 A23 1.71092 0.00115 0.00000 -0.01310 -0.01435 1.69656 A24 1.79297 -0.00331 0.00000 -0.00673 -0.00665 1.78632 A25 1.75233 0.00338 0.00000 -0.00962 -0.01052 1.74181 A26 1.89073 0.01554 0.00000 0.05081 0.05130 1.94203 A27 2.31274 -0.02251 0.00000 -0.04688 -0.04733 2.26541 A28 1.91289 0.00629 0.00000 0.01628 0.01638 1.92926 A29 1.73394 0.00150 0.00000 -0.01178 -0.01317 1.72076 A30 1.73624 -0.00139 0.00000 -0.00353 -0.00349 1.73274 A31 1.77281 0.00298 0.00000 -0.00990 -0.01084 1.76197 A32 1.88814 0.01533 0.00000 0.05083 0.05131 1.93946 A33 2.31568 -0.02227 0.00000 -0.04681 -0.04726 2.26842 A34 1.91131 0.00616 0.00000 0.01625 0.01636 1.92767 A35 1.91093 0.01728 0.00000 0.04234 0.04305 1.95398 A36 2.26002 -0.01593 0.00000 -0.04207 -0.04267 2.21735 A37 2.11123 -0.00103 0.00000 0.00111 0.00053 2.11176 A38 1.87207 0.00411 0.00000 0.01319 0.01327 1.88534 A39 1.83231 0.00067 0.00000 -0.00489 -0.00488 1.82743 A40 1.87215 0.00252 0.00000 0.01623 0.01637 1.88852 A41 1.89314 0.00123 0.00000 0.00050 0.00040 1.89354 A42 2.05036 -0.00503 0.00000 -0.01744 -0.01759 2.03278 A43 1.93054 -0.00265 0.00000 -0.00554 -0.00570 1.92483 A44 1.87117 0.00242 0.00000 0.01597 0.01612 1.88729 A45 1.87486 0.00435 0.00000 0.01366 0.01372 1.88859 A46 1.83062 0.00055 0.00000 -0.00497 -0.00494 1.82568 A47 2.04947 -0.00512 0.00000 -0.01764 -0.01777 2.03170 A48 1.93243 -0.00250 0.00000 -0.00522 -0.00539 1.92703 A49 1.89195 0.00115 0.00000 0.00026 0.00016 1.89210 D1 0.67503 -0.01825 0.00000 -0.04938 -0.04966 0.62537 D2 -2.63491 -0.00169 0.00000 -0.00562 -0.00600 -2.64091 D3 -0.40802 0.01139 0.00000 0.02689 0.02709 -0.38093 D4 1.90788 0.02534 0.00000 0.09761 0.09625 2.00413 D5 -2.28159 0.00777 0.00000 0.01336 0.01406 -2.26754 D6 2.92774 -0.00933 0.00000 -0.02324 -0.02300 2.90474 D7 -1.03955 0.00462 0.00000 0.04749 0.04616 -0.99339 D8 1.05417 -0.01294 0.00000 -0.03677 -0.03603 1.01813 D9 -0.67320 0.01841 0.00000 0.04966 0.04995 -0.62325 D10 2.64164 0.00236 0.00000 0.00690 0.00721 2.64885 D11 0.40256 -0.01193 0.00000 -0.02752 -0.02776 0.37479 D12 -1.90325 -0.02487 0.00000 -0.09620 -0.09492 -1.99816 D13 2.23069 -0.00510 0.00000 -0.00656 -0.00727 2.22342 D14 -2.93852 0.00830 0.00000 0.02157 0.02132 -2.91721 D15 1.03886 -0.00465 0.00000 -0.04711 -0.04584 0.99302 D16 -1.11039 0.01512 0.00000 0.04253 0.04181 -1.06858 D17 0.00316 0.00039 0.00000 0.00048 0.00051 0.00367 D18 -2.58374 0.00632 0.00000 -0.00559 -0.00707 -2.59081 D19 1.82406 0.00522 0.00000 0.00195 0.00147 1.82554 D20 2.58581 -0.00616 0.00000 0.00523 0.00664 2.59245 D21 -0.00109 -0.00022 0.00000 -0.00083 -0.00094 -0.00203 D22 -1.87647 -0.00133 0.00000 0.00671 0.00760 -1.86887 D23 -1.81971 -0.00468 0.00000 -0.00087 -0.00036 -1.82006 D24 1.87658 0.00125 0.00000 -0.00693 -0.00794 1.86864 D25 0.00120 0.00015 0.00000 0.00061 0.00060 0.00180 D26 -3.01639 -0.00133 0.00000 0.00953 0.00982 -3.00657 D27 1.34044 -0.01732 0.00000 -0.03974 -0.03958 1.30087 D28 -0.61995 -0.02420 0.00000 -0.05323 -0.05297 -0.67292 D29 -1.18358 0.01892 0.00000 0.04427 0.04455 -1.13903 D30 -3.10993 0.00294 0.00000 -0.00500 -0.00485 -3.11478 D31 1.21286 -0.00394 0.00000 -0.01849 -0.01824 1.19462 D32 0.75201 0.02322 0.00000 0.08007 0.08027 0.83228 D33 -1.17434 0.00723 0.00000 0.03081 0.03087 -1.14347 D34 -3.13474 0.00035 0.00000 0.01731 0.01749 -3.11725 D35 3.01431 0.00088 0.00000 -0.01074 -0.01100 3.00331 D36 -1.33251 0.01679 0.00000 0.03726 0.03712 -1.29539 D37 0.64014 0.02361 0.00000 0.04953 0.04927 0.68941 D38 1.17066 -0.01912 0.00000 -0.04406 -0.04432 1.12634 D39 3.10703 -0.00321 0.00000 0.00394 0.00381 3.11083 D40 -1.20351 0.00362 0.00000 0.01621 0.01596 -1.18756 D41 -0.77712 -0.02298 0.00000 -0.07783 -0.07806 -0.85518 D42 1.15925 -0.00707 0.00000 -0.02983 -0.02993 1.12931 D43 3.13189 -0.00024 0.00000 -0.01756 -0.01778 3.11411 D44 -1.24295 0.00470 0.00000 0.01547 0.01488 -1.22807 D45 -3.09875 0.00404 0.00000 0.01541 0.01552 -3.08323 D46 0.71400 -0.00099 0.00000 -0.03684 -0.03645 0.67755 D47 1.94515 -0.00172 0.00000 -0.01159 -0.01243 1.93272 D48 0.08935 -0.00238 0.00000 -0.01165 -0.01178 0.07757 D49 -2.38109 -0.00742 0.00000 -0.06391 -0.06375 -2.44484 D50 0.00111 0.00005 0.00000 0.00113 0.00118 0.00230 D51 -3.09186 -0.00799 0.00000 -0.03285 -0.03195 -3.12382 D52 3.09106 0.00783 0.00000 0.03302 0.03222 3.12327 D53 -0.00192 -0.00021 0.00000 -0.00097 -0.00092 -0.00284 D54 -0.98108 0.00031 0.00000 -0.00851 -0.00819 -0.98927 D55 -2.99257 -0.00322 0.00000 -0.01262 -0.01221 -3.00478 D56 1.23640 -0.00168 0.00000 -0.01141 -0.01086 1.22554 D57 -2.92109 0.00748 0.00000 0.04666 0.04629 -2.87480 D58 1.35060 0.00395 0.00000 0.04256 0.04227 1.39287 D59 -0.70361 0.00548 0.00000 0.04376 0.04362 -0.65999 D60 0.89774 0.00004 0.00000 -0.01513 -0.01523 0.88252 D61 -1.11376 -0.00349 0.00000 -0.01923 -0.01924 -1.13300 D62 3.11522 -0.00195 0.00000 -0.01803 -0.01789 3.09732 D63 1.29626 -0.00673 0.00000 -0.02146 -0.02084 1.27542 D64 -1.88909 -0.00004 0.00000 0.00757 0.00850 -1.88059 D65 3.09886 -0.00389 0.00000 -0.01718 -0.01729 3.08157 D66 -0.08648 0.00280 0.00000 0.01185 0.01205 -0.07444 D67 -0.71724 0.00095 0.00000 0.03526 0.03487 -0.68237 D68 2.38060 0.00764 0.00000 0.06430 0.06420 2.44480 D69 -1.29401 0.00313 0.00000 0.01494 0.01433 -1.27968 D70 0.92351 0.00112 0.00000 0.01197 0.01160 0.93511 D71 2.93409 0.00460 0.00000 0.01595 0.01549 2.94958 D72 0.70404 -0.00567 0.00000 -0.04394 -0.04380 0.66024 D73 2.92155 -0.00768 0.00000 -0.04691 -0.04652 2.87503 D74 -1.35105 -0.00419 0.00000 -0.04293 -0.04263 -1.39369 D75 -3.11842 0.00155 0.00000 0.01805 0.01792 -3.10050 D76 -0.90091 -0.00046 0.00000 0.01509 0.01519 -0.88572 D77 1.10967 0.00302 0.00000 0.01906 0.01908 1.12875 D78 0.00172 0.00017 0.00000 0.00046 0.00044 0.00215 D79 -2.10876 -0.00400 0.00000 -0.01823 -0.01817 -2.12692 D80 1.98918 0.00089 0.00000 0.00073 0.00069 1.98987 D81 2.10990 0.00418 0.00000 0.01888 0.01878 2.12869 D82 -0.00057 0.00001 0.00000 0.00018 0.00018 -0.00039 D83 -2.18582 0.00490 0.00000 0.01915 0.01904 -2.16678 D84 -1.98732 -0.00066 0.00000 0.00013 0.00015 -1.98717 D85 2.18539 -0.00483 0.00000 -0.01856 -0.01845 2.16694 D86 0.00014 0.00006 0.00000 0.00040 0.00040 0.00054 Item Value Threshold Converged? Maximum Force 0.092890 0.000450 NO RMS Force 0.013426 0.000300 NO Maximum Displacement 0.146901 0.001800 NO RMS Displacement 0.026978 0.001200 NO Predicted change in Energy=-5.157648D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.701998 -1.050032 -0.294134 2 8 0 2.532846 0.035263 -0.214034 3 6 0 1.694202 1.114320 -0.288277 4 6 0 0.588028 0.750733 -1.230480 5 6 0 0.597137 -0.689300 -1.235699 6 1 0 0.274322 1.103669 -2.187816 7 1 0 0.286519 -1.043789 -2.193251 8 8 0 1.986475 2.147528 0.229039 9 8 0 1.998862 -2.081513 0.224804 10 6 0 -2.242130 -0.788414 -0.749610 11 6 0 -1.270161 -1.309388 0.076137 12 6 0 -1.268141 1.238732 0.077619 13 6 0 -2.243050 0.723862 -0.748248 14 1 0 -2.903927 -1.430173 -1.290143 15 1 0 -1.244443 -2.390416 0.019208 16 1 0 -1.241131 2.320185 0.022609 17 1 0 -2.902851 1.367633 -1.288477 18 6 0 -0.792049 -0.831407 1.453263 19 1 0 0.148007 -1.313674 1.665709 20 1 0 -1.534101 -1.205316 2.146690 21 6 0 -0.788896 0.760099 1.453659 22 1 0 0.153572 1.237531 1.666846 23 1 0 -1.528354 1.138770 2.146997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369156 0.000000 3 C 2.164375 1.368650 0.000000 4 C 2.315261 2.308112 1.497853 0.000000 5 C 1.495791 2.305593 2.313916 1.440071 0.000000 6 H 3.203548 3.184060 2.371586 1.067458 2.055595 7 H 2.368601 3.182395 3.204362 2.058676 1.067264 8 O 3.252542 2.226320 1.191871 2.457007 3.481854 9 O 1.192215 2.226760 3.251065 3.482804 2.456860 10 C 3.978951 4.875006 4.396354 3.257300 2.882280 11 C 3.006342 4.044150 3.846375 3.066629 2.364788 12 C 3.768073 3.997613 2.987446 2.322634 2.986866 13 C 4.349291 4.854765 3.983213 2.871981 3.209563 14 H 4.727694 5.732715 5.349857 4.117483 3.579009 15 H 3.252127 4.495134 4.584033 3.845321 2.803570 16 H 4.485610 4.418119 3.188563 2.716474 3.744271 17 H 5.295136 5.698811 4.711418 3.545443 4.060009 18 C 3.053108 3.819153 3.605587 3.407383 3.029942 19 H 2.515031 3.322729 3.479071 3.583756 3.001620 20 H 4.056362 4.863344 4.661728 4.442391 4.031004 21 C 3.540609 3.786893 3.053782 3.016722 3.354771 22 H 3.387626 3.262531 2.492233 2.969886 3.512007 23 H 4.602732 4.825509 4.039309 4.004621 4.393424 6 7 8 9 10 6 H 0.000000 7 H 2.147499 0.000000 8 O 3.140429 4.352223 0.000000 9 O 4.352029 3.139424 4.229061 0.000000 10 C 3.461350 2.922906 5.240096 4.539559 0.000000 11 C 3.651541 2.764763 4.751771 3.362259 1.377678 12 C 2.744017 3.575433 3.382509 4.660365 2.396306 13 C 2.924683 3.407542 4.568458 5.177912 1.512277 14 H 4.162624 3.338239 6.246911 5.172683 1.068647 15 H 4.402980 3.008692 5.574567 3.264462 2.037860 16 H 2.943210 4.308140 3.238806 5.469313 3.355847 17 H 3.312539 4.099470 5.178475 6.181700 2.318506 18 C 4.259005 3.808606 4.253584 3.295612 2.637657 19 H 4.550731 3.870865 4.174196 2.468085 3.438374 20 H 5.233521 4.709122 5.226223 4.116210 3.010592 21 C 3.809043 4.208382 3.335767 4.166106 3.060094 22 H 3.858875 4.485805 2.500984 4.062097 3.960190 23 H 4.694834 5.186046 4.129186 5.148426 3.551598 11 12 13 14 15 11 C 0.000000 12 C 2.548121 0.000000 13 C 2.400048 1.377532 0.000000 14 H 2.133190 3.416082 2.317385 0.000000 15 H 1.082831 3.629695 3.359305 2.321714 0.000000 16 H 3.630084 1.083188 2.036249 4.307365 4.710604 17 H 3.419692 2.134271 1.068469 2.797807 4.310834 18 C 1.534123 2.530719 3.061195 3.513520 2.166029 19 H 2.130248 3.322993 3.961804 4.250286 2.410239 20 H 2.089901 3.213279 3.550352 3.706589 2.452456 21 C 2.532185 1.533705 2.638991 4.098670 3.491550 22 H 3.323277 2.132349 3.440979 5.020830 4.222696 23 H 3.216924 2.088068 3.010877 4.506173 4.130768 16 17 18 19 20 16 H 0.000000 17 H 2.321124 0.000000 18 C 3.490126 4.099805 0.000000 19 H 4.223081 5.022386 1.077692 0.000000 20 H 4.126344 4.504877 1.082261 1.752875 0.000000 21 C 2.164784 3.515283 1.591509 2.285451 2.213251 22 H 2.412644 4.253538 2.284803 2.551212 3.007656 23 H 2.447706 3.707304 2.214725 3.009369 2.344093 21 22 23 21 C 0.000000 22 H 1.077792 0.000000 23 H 1.082084 1.751905 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478803 1.108255 -0.197072 2 8 0 -2.349321 0.058056 -0.079303 3 6 0 -1.556626 -1.054464 -0.163784 4 6 0 -0.464877 -0.746379 -1.141910 5 6 0 -0.417053 0.692708 -1.165266 6 1 0 -0.193475 -1.122682 -2.103264 7 1 0 -0.120703 1.023337 -2.135789 8 8 0 -1.874400 -2.069074 0.374866 9 8 0 -1.719282 2.156745 0.316948 10 6 0 2.436885 0.683854 -0.762155 11 6 0 1.510838 1.252842 0.084417 12 6 0 1.407873 -1.292969 0.118518 13 6 0 2.377907 -0.827131 -0.741495 14 1 0 3.107543 1.292309 -1.329612 15 1 0 1.526336 2.333299 0.014441 16 1 0 1.336428 -2.373044 0.078129 17 1 0 2.995629 -1.503008 -1.292164 18 6 0 1.054547 0.810404 1.480691 19 1 0 0.140944 1.332313 1.713844 20 1 0 1.830754 1.162378 2.147705 21 6 0 0.988332 -0.779591 1.501515 22 1 0 0.034305 -1.216444 1.747741 23 1 0 1.732117 -1.179441 2.178130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2426425 0.8053474 0.6559013 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.5987859203 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.69D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.001440 -0.007136 -0.000639 Ang= -0.84 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.507117087 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0026 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 0.011663604 -0.065917966 -0.038966229 2 8 -0.006152420 0.000344073 0.033850092 3 6 0.011569267 0.066387868 -0.038419363 4 6 -0.013332481 -0.088260988 0.011933657 5 6 -0.011007948 0.082467624 0.010610815 6 1 0.002417386 0.034479826 0.013711389 7 1 0.002957711 -0.034121218 0.013492283 8 8 -0.007525360 0.002984512 0.004563490 9 8 -0.007114019 -0.003019329 0.004292911 10 6 0.011173362 0.082038250 0.030924054 11 6 -0.013638033 -0.050545536 -0.014497083 12 6 -0.013475234 0.056631705 -0.014758069 13 6 0.011050927 -0.082650737 0.031153763 14 1 0.004519676 0.004071717 -0.010768192 15 1 0.008476449 0.001006895 0.000822878 16 1 0.007319282 -0.000902572 0.001807530 17 1 0.004380243 -0.004079667 -0.010563698 18 6 -0.004022570 0.026018352 -0.021667631 19 1 0.001276221 0.005236913 0.004482669 20 1 0.001148185 0.001567003 0.002770856 21 6 -0.003951667 -0.026934413 -0.022178221 22 1 0.001120878 -0.004989562 0.004532272 23 1 0.001146541 -0.001812751 0.002869828 ------------------------------------------------------------------- Cartesian Forces: Max 0.088260988 RMS 0.028612303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056744310 RMS 0.009524662 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 --- -0.14791 0.00303 0.00370 0.00521 0.00531 Eigenvalues --- 0.01020 0.01072 0.01162 0.01973 0.02648 Eigenvalues --- 0.02842 0.02917 0.02961 0.03557 0.03670 Eigenvalues --- 0.04314 0.04422 0.04884 0.05370 0.05721 Eigenvalues --- 0.06035 0.06914 0.07006 0.07142 0.07508 Eigenvalues --- 0.07722 0.07961 0.09862 0.09943 0.10383 Eigenvalues --- 0.11185 0.12885 0.13875 0.13990 0.15958 Eigenvalues --- 0.15995 0.19878 0.21384 0.21427 0.22644 Eigenvalues --- 0.24659 0.24702 0.24744 0.25739 0.28286 Eigenvalues --- 0.28668 0.30342 0.31031 0.33518 0.35605 Eigenvalues --- 0.35611 0.35824 0.35825 0.35885 0.35928 Eigenvalues --- 0.36020 0.36049 0.37070 0.37078 0.55790 Eigenvalues --- 0.58360 1.10342 1.115631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 R13 R7 R12 1 0.57644 0.56074 0.29885 -0.20892 -0.19059 R17 A4 D18 D20 D46 1 -0.19020 -0.08382 -0.08281 0.08149 -0.07944 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14643 -0.01942 -0.03043 -0.14791 2 R2 -0.02199 0.00378 -0.00006 0.00303 3 R3 0.00302 -0.01316 0.00037 0.00370 4 R4 0.14569 -0.02047 0.01930 0.00521 5 R5 -0.02024 0.00489 0.00486 0.00531 6 R6 0.00266 -0.01353 -0.00104 0.01020 7 R7 -0.11215 -0.20892 0.02599 0.01072 8 R8 -0.01437 -0.00462 0.00110 0.01162 9 R9 -0.02982 0.56074 0.00146 0.01973 10 R10 -0.01461 -0.00504 0.00403 0.02648 11 R11 -0.02690 0.57644 -0.04727 0.02842 12 R12 -0.14492 -0.19059 0.01356 0.02917 13 R13 -0.38636 0.29885 0.03193 0.02961 14 R14 -0.00280 0.00047 0.00032 0.03557 15 R15 0.00326 0.00520 0.00250 0.03670 16 R16 -0.07444 -0.01020 -0.01471 0.04314 17 R17 -0.14511 -0.19020 -0.02446 0.04422 18 R18 0.00364 0.00487 -0.00001 0.04884 19 R19 -0.07477 -0.00943 0.00635 0.05370 20 R20 -0.00300 0.00048 0.00455 0.05721 21 R21 -0.00594 -0.00067 0.02214 0.06035 22 R22 0.00091 -0.00130 -0.01147 0.06914 23 R23 -0.15205 0.02648 -0.00259 0.07006 24 R24 -0.00583 -0.00062 -0.00005 0.07142 25 R25 0.00072 -0.00115 -0.00183 0.07508 26 A1 -0.10494 0.02025 -0.00971 0.07722 27 A2 0.11008 -0.04783 0.00050 0.07961 28 A3 0.01887 0.02573 0.02122 0.09862 29 A4 0.13461 -0.08382 0.01926 0.09943 30 A5 -0.10453 0.01941 -0.01559 0.10383 31 A6 0.11120 -0.04693 -0.03279 0.11185 32 A7 0.01797 0.02576 0.00149 0.12885 33 A8 0.10244 0.00800 0.00084 0.13875 34 A9 -0.13673 0.04766 0.00598 0.13990 35 A10 -0.00643 -0.05118 0.00740 0.15958 36 A11 0.06418 0.00307 -0.00016 0.15995 37 A12 0.02063 -0.00918 -0.00004 0.19878 38 A13 -0.03012 -0.02162 -0.01776 0.21384 39 A14 0.10398 0.00749 -0.00248 0.21427 40 A15 -0.13778 0.04706 -0.02698 0.22644 41 A16 -0.00662 -0.05437 0.00627 0.24659 42 A17 0.06671 0.00291 0.00315 0.24702 43 A18 0.00151 0.00247 -0.03049 0.24744 44 A19 -0.02855 -0.02530 -0.01012 0.25739 45 A20 0.09770 -0.02493 0.00000 0.28286 46 A21 -0.00820 0.01214 -0.00014 0.28668 47 A22 -0.08842 0.01269 0.00094 0.30342 48 A23 -0.00799 -0.02514 -0.03958 0.31031 49 A24 -0.02013 -0.00212 0.01000 0.33518 50 A25 -0.00696 -0.05015 0.00000 0.35605 51 A26 0.10558 -0.01405 -0.00202 0.35611 52 A27 -0.12172 0.07175 -0.00008 0.35824 53 A28 0.03682 -0.01141 -0.00011 0.35825 54 A29 -0.00660 -0.02001 -0.00024 0.35885 55 A30 -0.00932 -0.01725 -0.00420 0.35928 56 A31 -0.00899 -0.04709 0.00002 0.36020 57 A32 0.10422 -0.01355 0.00358 0.36049 58 A33 -0.12031 0.07127 -0.00005 0.37070 59 A34 0.03614 -0.01043 -0.00135 0.37078 60 A35 0.09506 -0.02664 0.00081 0.55790 61 A36 -0.08720 0.01308 0.03656 0.58360 62 A37 -0.00700 0.01352 0.00004 1.10342 63 A38 0.02641 0.00661 0.00677 1.11563 64 A39 -0.00098 -0.02037 0.000001000.00000 65 A40 0.03084 0.00194 0.000001000.00000 66 A41 0.01233 0.00447 0.000001000.00000 67 A42 -0.04285 0.00921 0.000001000.00000 68 A43 -0.02057 -0.00499 0.000001000.00000 69 A44 0.03022 0.00203 0.000001000.00000 70 A45 0.02804 0.00607 0.000001000.00000 71 A46 -0.00185 -0.01980 0.000001000.00000 72 A47 -0.04346 0.00914 0.000001000.00000 73 A48 -0.01932 -0.00452 0.000001000.00000 74 A49 0.01152 0.00401 0.000001000.00000 75 D1 -0.17221 0.02278 0.000001000.00000 76 D2 0.00038 0.01219 0.000001000.00000 77 D3 0.11789 -0.03420 0.000001000.00000 78 D4 0.23277 0.05028 0.000001000.00000 79 D5 0.09091 -0.02136 0.000001000.00000 80 D6 -0.08889 -0.01450 0.000001000.00000 81 D7 0.02598 0.06998 0.000001000.00000 82 D8 -0.11588 -0.00166 0.000001000.00000 83 D9 0.17326 -0.02311 0.000001000.00000 84 D10 0.00375 -0.01386 0.000001000.00000 85 D11 -0.12098 0.03556 0.000001000.00000 86 D12 -0.23028 -0.04925 0.000001000.00000 87 D13 -0.07375 0.01199 0.000001000.00000 88 D14 0.08231 0.01720 0.000001000.00000 89 D15 -0.02699 -0.06761 0.000001000.00000 90 D16 0.12953 -0.00637 0.000001000.00000 91 D17 0.00225 -0.00085 0.000001000.00000 92 D18 0.02468 -0.08281 0.000001000.00000 93 D19 0.03060 -0.05650 0.000001000.00000 94 D20 -0.02472 0.08149 0.000001000.00000 95 D21 -0.00230 -0.00047 0.000001000.00000 96 D22 0.00363 0.02585 0.000001000.00000 97 D23 -0.02742 0.05450 0.000001000.00000 98 D24 -0.00499 -0.02746 0.000001000.00000 99 D25 0.00093 -0.00114 0.000001000.00000 100 D26 -0.00940 -0.02665 0.000001000.00000 101 D27 -0.11401 -0.00365 0.000001000.00000 102 D28 -0.14705 0.02439 0.000001000.00000 103 D29 0.10259 -0.03546 0.000001000.00000 104 D30 -0.00202 -0.01247 0.000001000.00000 105 D31 -0.03506 0.01557 0.000001000.00000 106 D32 0.16805 -0.04218 0.000001000.00000 107 D33 0.06344 -0.01919 0.000001000.00000 108 D34 0.03040 0.00885 0.000001000.00000 109 D35 0.00578 0.02699 0.000001000.00000 110 D36 0.10959 0.00433 0.000001000.00000 111 D37 0.14078 -0.02420 0.000001000.00000 112 D38 -0.10345 0.03637 0.000001000.00000 113 D39 0.00035 0.01371 0.000001000.00000 114 D40 0.03155 -0.01482 0.000001000.00000 115 D41 -0.16555 0.04175 0.000001000.00000 116 D42 -0.06175 0.01909 0.000001000.00000 117 D43 -0.03055 -0.00943 0.000001000.00000 118 D44 0.02924 -0.01791 0.000001000.00000 119 D45 0.02901 -0.00100 0.000001000.00000 120 D46 -0.03926 -0.07944 0.000001000.00000 121 D47 -0.02692 -0.01263 0.000001000.00000 122 D48 -0.02715 0.00428 0.000001000.00000 123 D49 -0.09542 -0.07416 0.000001000.00000 124 D50 0.00150 0.00231 0.000001000.00000 125 D51 -0.06301 0.00561 0.000001000.00000 126 D52 0.06307 -0.00340 0.000001000.00000 127 D53 -0.00145 -0.00011 0.000001000.00000 128 D54 0.00215 0.00140 0.000001000.00000 129 D55 -0.02323 0.00323 0.000001000.00000 130 D56 -0.01348 0.01842 0.000001000.00000 131 D57 0.07476 0.05032 0.000001000.00000 132 D58 0.04938 0.05215 0.000001000.00000 133 D59 0.05913 0.06734 0.000001000.00000 134 D60 -0.01233 -0.02670 0.000001000.00000 135 D61 -0.03771 -0.02487 0.000001000.00000 136 D62 -0.02796 -0.00968 0.000001000.00000 137 D63 -0.04256 0.02542 0.000001000.00000 138 D64 0.01662 0.02237 0.000001000.00000 139 D65 -0.02983 -0.00560 0.000001000.00000 140 D66 0.02936 -0.00864 0.000001000.00000 141 D67 0.03713 0.07467 0.000001000.00000 142 D68 0.09631 0.07163 0.000001000.00000 143 D69 0.02268 -0.02721 0.000001000.00000 144 D70 0.00703 -0.01055 0.000001000.00000 145 D71 0.03177 -0.01293 0.000001000.00000 146 D72 -0.05935 -0.06335 0.000001000.00000 147 D73 -0.07500 -0.04670 0.000001000.00000 148 D74 -0.05027 -0.04907 0.000001000.00000 149 D75 0.02624 0.01541 0.000001000.00000 150 D76 0.01060 0.03207 0.000001000.00000 151 D77 0.03533 0.02970 0.000001000.00000 152 D78 0.00100 -0.00104 0.000001000.00000 153 D79 -0.02951 -0.01699 0.000001000.00000 154 D80 0.00538 -0.02580 0.000001000.00000 155 D81 0.03029 0.01562 0.000001000.00000 156 D82 -0.00022 -0.00033 0.000001000.00000 157 D83 0.03468 -0.00915 0.000001000.00000 158 D84 -0.00404 0.02471 0.000001000.00000 159 D85 -0.03455 0.00875 0.000001000.00000 160 D86 0.00034 -0.00006 0.000001000.00000 RFO step: Lambda0=6.015839142D-03 Lambda=-8.06738063D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.02638892 RMS(Int)= 0.00157539 Iteration 2 RMS(Cart)= 0.00170036 RMS(Int)= 0.00088807 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00088807 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58733 0.02680 0.00000 0.03238 0.03247 2.61980 R2 2.82664 -0.00185 0.00000 -0.00203 -0.00205 2.82459 R3 2.25296 0.00271 0.00000 -0.00367 -0.00367 2.24929 R4 2.58637 0.02660 0.00000 0.03135 0.03139 2.61777 R5 2.83053 -0.00161 0.00000 -0.00152 -0.00155 2.82898 R6 2.25231 0.00272 0.00000 -0.00361 -0.00361 2.24870 R7 2.72134 -0.01074 0.00000 -0.08915 -0.09008 2.63126 R8 2.01720 -0.00161 0.00000 -0.00086 -0.00086 2.01634 R9 4.38914 -0.00928 0.00000 0.09060 0.09050 4.47964 R10 2.01684 -0.00163 0.00000 -0.00099 -0.00099 2.01585 R11 4.46880 -0.00951 0.00000 0.09273 0.09240 4.56120 R12 2.60343 -0.01199 0.00000 -0.02196 -0.02158 2.58185 R13 2.85779 -0.05674 0.00000 -0.10697 -0.10598 2.75181 R14 2.01945 0.00020 0.00000 0.00214 0.00214 2.02159 R15 2.04625 -0.00085 0.00000 -0.00453 -0.00453 2.04172 R16 2.89907 -0.00832 0.00000 -0.01534 -0.01540 2.88367 R17 2.60316 -0.01212 0.00000 -0.02222 -0.02177 2.58139 R18 2.04693 -0.00081 0.00000 -0.00452 -0.00452 2.04241 R19 2.89828 -0.00838 0.00000 -0.01520 -0.01523 2.88306 R20 2.01911 0.00018 0.00000 0.00210 0.00210 2.02122 R21 2.03654 -0.00035 0.00000 0.00133 0.00133 2.03787 R22 2.04518 0.00045 0.00000 0.00157 0.00157 2.04675 R23 3.00752 -0.01642 0.00000 -0.02719 -0.02732 2.98019 R24 2.03673 -0.00033 0.00000 0.00129 0.00129 2.03803 R25 2.04484 0.00042 0.00000 0.00159 0.00159 2.04643 A1 1.86910 -0.01303 0.00000 -0.01755 -0.01884 1.85025 A2 2.10510 0.01286 0.00000 0.01354 0.01333 2.11842 A3 2.30039 0.00209 0.00000 0.01154 0.01140 2.31179 A4 1.82342 0.01121 0.00000 0.02150 0.02118 1.84459 A5 1.87053 -0.01290 0.00000 -0.01756 -0.01887 1.85166 A6 2.10558 0.01298 0.00000 0.01436 0.01416 2.11974 A7 2.29769 0.00189 0.00000 0.01105 0.01092 2.30861 A8 1.81351 0.01290 0.00000 0.03174 0.03205 1.84557 A9 2.34748 -0.01611 0.00000 -0.05525 -0.05804 2.28944 A10 1.75678 -0.00124 0.00000 -0.01982 -0.02145 1.73533 A11 1.90629 0.00606 0.00000 0.05858 0.05975 1.96604 A12 1.78974 0.00274 0.00000 0.02193 0.02190 1.81164 A13 1.77294 -0.00245 0.00000 -0.03334 -0.03611 1.73683 A14 1.81682 0.01317 0.00000 0.03182 0.03208 1.84890 A15 2.34569 -0.01625 0.00000 -0.05558 -0.05826 2.28743 A16 1.74246 -0.00128 0.00000 -0.01846 -0.01980 1.72266 A17 1.91086 0.00629 0.00000 0.05903 0.06013 1.97099 A18 1.82886 0.00039 0.00000 0.01396 0.01382 1.84268 A19 1.75260 -0.00214 0.00000 -0.03392 -0.03624 1.71636 A20 1.95848 0.01334 0.00000 0.04796 0.04879 2.00726 A21 2.10946 -0.00117 0.00000 -0.00280 -0.00353 2.10593 A22 2.21506 -0.01206 0.00000 -0.04449 -0.04520 2.16987 A23 1.69656 -0.00061 0.00000 -0.02213 -0.02403 1.67254 A24 1.78632 -0.00180 0.00000 -0.00277 -0.00242 1.78391 A25 1.74181 0.00097 0.00000 -0.01838 -0.02000 1.72181 A26 1.94203 0.01279 0.00000 0.05680 0.05733 1.99937 A27 2.26541 -0.01770 0.00000 -0.05598 -0.05701 2.20840 A28 1.92926 0.00580 0.00000 0.02604 0.02618 1.95544 A29 1.72076 -0.00056 0.00000 -0.02206 -0.02421 1.69655 A30 1.73274 -0.00016 0.00000 0.00227 0.00258 1.73532 A31 1.76197 0.00066 0.00000 -0.01913 -0.02089 1.74108 A32 1.93946 0.01267 0.00000 0.05718 0.05774 1.99720 A33 2.26842 -0.01755 0.00000 -0.05628 -0.05741 2.21101 A34 1.92767 0.00572 0.00000 0.02643 0.02661 1.95428 A35 1.95398 0.01322 0.00000 0.04825 0.04914 2.00312 A36 2.21735 -0.01199 0.00000 -0.04473 -0.04550 2.17185 A37 2.11176 -0.00114 0.00000 -0.00298 -0.00378 2.10797 A38 1.88534 0.00291 0.00000 0.01292 0.01298 1.89831 A39 1.82743 0.00044 0.00000 -0.00262 -0.00265 1.82477 A40 1.88852 0.00364 0.00000 0.02630 0.02675 1.91527 A41 1.89354 0.00060 0.00000 -0.00349 -0.00367 1.88987 A42 2.03278 -0.00476 0.00000 -0.02224 -0.02263 2.01015 A43 1.92483 -0.00219 0.00000 -0.00832 -0.00868 1.91616 A44 1.88729 0.00358 0.00000 0.02644 0.02694 1.91423 A45 1.88859 0.00306 0.00000 0.01301 0.01303 1.90161 A46 1.82568 0.00036 0.00000 -0.00266 -0.00269 1.82299 A47 2.03170 -0.00482 0.00000 -0.02235 -0.02274 2.00895 A48 1.92703 -0.00210 0.00000 -0.00835 -0.00873 1.91830 A49 1.89210 0.00056 0.00000 -0.00354 -0.00371 1.88839 D1 0.62537 -0.01575 0.00000 -0.06867 -0.06914 0.55622 D2 -2.64091 -0.00195 0.00000 -0.01370 -0.01432 -2.65523 D3 -0.38093 0.01010 0.00000 0.03999 0.04036 -0.34057 D4 2.00413 0.02205 0.00000 0.13285 0.13048 2.13461 D5 -2.26754 0.00662 0.00000 0.02263 0.02387 -2.24367 D6 2.90474 -0.00670 0.00000 -0.02330 -0.02286 2.88188 D7 -0.99339 0.00524 0.00000 0.06956 0.06727 -0.92612 D8 1.01813 -0.01019 0.00000 -0.04065 -0.03934 0.97879 D9 -0.62325 0.01585 0.00000 0.06891 0.06940 -0.55385 D10 2.64885 0.00236 0.00000 0.01409 0.01464 2.66349 D11 0.37479 -0.01047 0.00000 -0.04053 -0.04095 0.33384 D12 -1.99816 -0.02179 0.00000 -0.13263 -0.13033 -2.12849 D13 2.22342 -0.00450 0.00000 -0.01491 -0.01616 2.20725 D14 -2.91721 0.00602 0.00000 0.02257 0.02210 -2.89511 D15 0.99302 -0.00530 0.00000 -0.06953 -0.06728 0.92574 D16 -1.06858 0.01199 0.00000 0.04819 0.04688 -1.02170 D17 0.00367 0.00029 0.00000 0.00046 0.00050 0.00417 D18 -2.59081 0.00363 0.00000 -0.01358 -0.01596 -2.60676 D19 1.82554 0.00346 0.00000 -0.00427 -0.00520 1.82034 D20 2.59245 -0.00357 0.00000 0.01312 0.01539 2.60783 D21 -0.00203 -0.00022 0.00000 -0.00093 -0.00107 -0.00310 D22 -1.86887 -0.00039 0.00000 0.00839 0.00969 -1.85918 D23 -1.82006 -0.00304 0.00000 0.00550 0.00646 -1.81360 D24 1.86864 0.00030 0.00000 -0.00855 -0.00999 1.85865 D25 0.00180 0.00013 0.00000 0.00076 0.00077 0.00257 D26 -3.00657 0.00030 0.00000 0.01540 0.01586 -2.99071 D27 1.30087 -0.01270 0.00000 -0.03926 -0.03878 1.26208 D28 -0.67292 -0.01883 0.00000 -0.06270 -0.06197 -0.73488 D29 -1.13903 0.01432 0.00000 0.04904 0.04907 -1.08996 D30 -3.11478 0.00132 0.00000 -0.00562 -0.00557 -3.12035 D31 1.19462 -0.00481 0.00000 -0.02906 -0.02876 1.16586 D32 0.83228 0.02088 0.00000 0.10785 0.10767 0.93995 D33 -1.14347 0.00788 0.00000 0.05319 0.05303 -1.09044 D34 -3.11725 0.00175 0.00000 0.02975 0.02984 -3.08741 D35 3.00331 -0.00064 0.00000 -0.01659 -0.01703 2.98628 D36 -1.29539 0.01219 0.00000 0.03588 0.03547 -1.25992 D37 0.68941 0.01814 0.00000 0.05698 0.05632 0.74572 D38 1.12634 -0.01438 0.00000 -0.04815 -0.04820 1.07814 D39 3.11083 -0.00155 0.00000 0.00433 0.00430 3.11513 D40 -1.18756 0.00440 0.00000 0.02542 0.02514 -1.16242 D41 -0.85518 -0.02051 0.00000 -0.10390 -0.10385 -0.95903 D42 1.12931 -0.00768 0.00000 -0.05143 -0.05135 1.07796 D43 3.11411 -0.00173 0.00000 -0.03033 -0.03050 3.08361 D44 -1.22807 0.00432 0.00000 0.01919 0.01805 -1.21002 D45 -3.08323 0.00343 0.00000 0.01808 0.01822 -3.06501 D46 0.67755 -0.00241 0.00000 -0.05018 -0.04977 0.62778 D47 1.93272 -0.00163 0.00000 -0.01603 -0.01729 1.91544 D48 0.07757 -0.00252 0.00000 -0.01714 -0.01712 0.06044 D49 -2.44484 -0.00836 0.00000 -0.08540 -0.08511 -2.52995 D50 0.00230 0.00007 0.00000 0.00101 0.00107 0.00336 D51 -3.12382 -0.00671 0.00000 -0.03928 -0.03818 3.12119 D52 3.12327 0.00663 0.00000 0.03948 0.03849 -3.12142 D53 -0.00284 -0.00016 0.00000 -0.00081 -0.00075 -0.00359 D54 -0.98927 -0.00087 0.00000 -0.01532 -0.01479 -1.00406 D55 -3.00478 -0.00307 0.00000 -0.01582 -0.01508 -3.01987 D56 1.22554 -0.00248 0.00000 -0.01721 -0.01634 1.20920 D57 -2.87480 0.00708 0.00000 0.05766 0.05697 -2.81783 D58 1.39287 0.00488 0.00000 0.05716 0.05667 1.44955 D59 -0.65999 0.00547 0.00000 0.05577 0.05542 -0.60457 D60 0.88252 -0.00070 0.00000 -0.01884 -0.01904 0.86348 D61 -1.13300 -0.00290 0.00000 -0.01934 -0.01933 -1.15233 D62 3.09732 -0.00231 0.00000 -0.02073 -0.02058 3.07674 D63 1.27542 -0.00607 0.00000 -0.02689 -0.02563 1.24979 D64 -1.88059 0.00013 0.00000 0.01016 0.01159 -1.86900 D65 3.08157 -0.00335 0.00000 -0.01978 -0.01991 3.06167 D66 -0.07444 0.00285 0.00000 0.01728 0.01732 -0.05712 D67 -0.68237 0.00241 0.00000 0.04961 0.04916 -0.63321 D68 2.44480 0.00861 0.00000 0.08667 0.08639 2.53119 D69 -1.27968 0.00379 0.00000 0.02274 0.02176 -1.25792 D70 0.93511 0.00218 0.00000 0.02093 0.02031 0.95542 D71 2.94958 0.00435 0.00000 0.02137 0.02054 2.97012 D72 0.66024 -0.00569 0.00000 -0.05690 -0.05651 0.60373 D73 2.87503 -0.00730 0.00000 -0.05872 -0.05796 2.81707 D74 -1.39369 -0.00513 0.00000 -0.05827 -0.05773 -1.45142 D75 -3.10050 0.00200 0.00000 0.02074 0.02058 -3.07992 D76 -0.88572 0.00038 0.00000 0.01893 0.01913 -0.86658 D77 1.12875 0.00256 0.00000 0.01937 0.01936 1.14811 D78 0.00215 0.00015 0.00000 0.00062 0.00060 0.00275 D79 -2.12692 -0.00335 0.00000 -0.02183 -0.02168 -2.14861 D80 1.98987 0.00146 0.00000 0.00768 0.00764 1.99751 D81 2.12869 0.00354 0.00000 0.02293 0.02276 2.15144 D82 -0.00039 0.00004 0.00000 0.00048 0.00047 0.00008 D83 -2.16678 0.00485 0.00000 0.02999 0.02980 -2.13699 D84 -1.98717 -0.00124 0.00000 -0.00640 -0.00637 -1.99354 D85 2.16694 -0.00474 0.00000 -0.02884 -0.02865 2.13828 D86 0.00054 0.00007 0.00000 0.00067 0.00067 0.00122 Item Value Threshold Converged? Maximum Force 0.056744 0.000450 NO RMS Force 0.009525 0.000300 NO Maximum Displacement 0.128412 0.001800 NO RMS Displacement 0.026797 0.001200 NO Predicted change in Energy=-4.144330D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.704446 -1.073349 -0.314580 2 8 0 2.525797 0.035537 -0.181602 3 6 0 1.693248 1.135549 -0.307268 4 6 0 0.601419 0.724575 -1.245415 5 6 0 0.612663 -0.667768 -1.251418 6 1 0 0.283240 1.136866 -2.176688 7 1 0 0.299003 -1.081899 -2.183110 8 8 0 1.954707 2.174513 0.210613 9 8 0 1.974193 -2.110146 0.204112 10 6 0 -2.227463 -0.759215 -0.715030 11 6 0 -1.282594 -1.337039 0.084971 12 6 0 -1.281496 1.269062 0.087832 13 6 0 -2.229274 0.696975 -0.712432 14 1 0 -2.890700 -1.362220 -1.298916 15 1 0 -1.238190 -2.414661 0.020986 16 1 0 -1.236099 2.347155 0.026400 17 1 0 -2.890901 1.302052 -1.295645 18 6 0 -0.801527 -0.823526 1.439027 19 1 0 0.146286 -1.284163 1.667938 20 1 0 -1.536478 -1.189286 2.145536 21 6 0 -0.798560 0.753522 1.440088 22 1 0 0.151599 1.209149 1.669684 23 1 0 -1.530585 1.123219 2.147329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.386336 0.000000 3 C 2.208938 1.385263 0.000000 4 C 2.305570 2.304279 1.497033 0.000000 5 C 1.494708 2.302005 2.304569 1.392402 0.000000 6 H 3.220610 3.197242 2.341550 1.067002 2.054593 7 H 2.338107 3.195827 3.221766 2.057687 1.066741 8 O 3.299555 2.248376 1.189962 2.460432 3.466581 9 O 1.190274 2.248777 3.297723 3.467171 2.460241 10 C 3.964712 4.848675 4.373599 3.238134 2.891779 11 C 3.025158 4.056953 3.888853 3.093491 2.413681 12 C 3.816369 4.011191 3.003836 2.370523 3.022042 13 C 4.332030 4.830112 3.967705 2.880565 3.198380 14 H 4.708262 5.704433 5.313642 4.068473 3.571844 15 H 3.251281 4.495788 4.615741 3.852627 2.845400 16 H 4.523596 4.420261 3.187538 2.761658 3.760386 17 H 5.265190 5.673250 4.692444 3.540099 4.019590 18 C 3.068786 3.799409 3.620969 3.401631 3.043466 19 H 2.530352 3.290057 3.485618 3.567884 3.019949 20 H 4.070528 4.839198 4.674637 4.442073 4.053404 21 C 3.561089 3.767854 3.067296 3.028647 3.354970 22 H 3.399770 3.231322 2.508075 2.989139 3.502605 23 H 4.620750 4.802208 4.051950 4.026793 4.399162 6 7 8 9 10 6 H 0.000000 7 H 2.218831 0.000000 8 O 3.093497 4.367549 0.000000 9 O 4.366992 3.092310 4.284708 0.000000 10 C 3.469178 2.939799 5.191735 4.508186 0.000000 11 C 3.699615 2.776822 4.777751 3.349410 1.366257 12 C 2.755708 3.630727 3.362726 4.693834 2.377676 13 C 2.941136 3.423372 4.532199 5.137034 1.456193 14 H 4.133983 3.321835 6.185881 5.146423 1.069777 15 H 4.444982 2.999543 5.593842 3.231976 2.064190 16 H 2.937140 4.358543 3.200779 5.495916 3.343958 17 H 3.298286 4.079988 5.148778 6.128743 2.241893 18 C 4.253616 3.794443 4.253711 3.299246 2.584064 19 H 4.545469 3.859379 4.166128 2.483199 3.404231 20 H 5.234882 4.702946 5.219908 4.116056 2.974098 21 C 3.794511 4.207254 3.333361 4.173295 2.995775 22 H 3.849303 4.484936 2.512372 4.060477 3.901442 23 H 4.689059 5.192556 4.123511 5.149195 3.496039 11 12 13 14 15 11 C 0.000000 12 C 2.606103 0.000000 13 C 2.381023 1.366013 0.000000 14 H 2.121740 3.381753 2.240922 0.000000 15 H 1.080432 3.684583 3.347003 2.362321 0.000000 16 H 3.684953 1.080796 2.062854 4.272427 4.761819 17 H 3.384900 2.122565 1.069581 2.664274 4.275385 18 C 1.525972 2.536734 2.996525 3.485852 2.175597 19 H 2.133138 3.324793 3.903121 4.246363 2.430483 20 H 2.081398 3.215997 3.493699 3.705142 2.470674 21 C 2.537928 1.525648 2.585244 4.044201 3.499215 22 H 3.324350 2.135323 3.406664 4.967908 4.216837 23 H 3.219889 2.079625 2.974573 4.461381 4.138045 16 17 18 19 20 16 H 0.000000 17 H 2.361866 0.000000 18 C 3.498226 4.044996 0.000000 19 H 4.218069 4.969490 1.078395 0.000000 20 H 4.133689 4.459031 1.083093 1.751798 0.000000 21 C 2.174769 3.487551 1.577051 2.257612 2.194695 22 H 2.433340 4.249542 2.256860 2.493319 2.971284 23 H 2.466390 3.706279 2.196140 2.972743 2.312513 21 22 23 21 C 0.000000 22 H 1.078476 0.000000 23 H 1.082925 1.750791 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488621 1.130329 -0.195896 2 8 0 -2.345747 0.055260 -0.018443 3 6 0 -1.561795 -1.077201 -0.166453 4 6 0 -0.494249 -0.716937 -1.152184 5 6 0 -0.452361 0.674694 -1.171967 6 1 0 -0.230410 -1.149285 -2.091310 7 1 0 -0.161379 1.068290 -2.119779 8 8 0 -1.841506 -2.100742 0.372187 9 8 0 -1.697024 2.181243 0.322660 10 6 0 2.408720 0.660777 -0.751956 11 6 0 1.520156 1.281649 0.079688 12 6 0 1.419301 -1.322333 0.109244 13 6 0 2.354828 -0.794314 -0.734541 14 1 0 3.070176 1.232580 -1.368349 15 1 0 1.514507 2.359587 0.006536 16 1 0 1.330150 -2.398354 0.060729 17 1 0 2.968405 -1.429575 -1.337841 18 6 0 1.075472 0.798887 1.457289 19 1 0 0.156151 1.297832 1.719659 20 1 0 1.852145 1.142029 2.129690 21 6 0 1.012115 -0.776796 1.474598 22 1 0 0.055365 -1.193298 1.747118 23 1 0 1.757711 -1.168413 2.155369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2343960 0.8122301 0.6550929 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.2653010921 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.37D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.001436 -0.004907 -0.000658 Ang= -0.59 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.547046383 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0023 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 0.008621632 -0.037638977 -0.027585709 2 8 -0.011189652 0.000143523 0.030178755 3 6 0.008417868 0.038225842 -0.027593332 4 6 -0.003576718 -0.056547652 0.001672386 5 6 -0.002064454 0.052035323 0.000746043 6 1 -0.000957799 0.028059579 0.014105097 7 1 -0.000529934 -0.027699469 0.013837396 8 8 -0.003428526 0.002823940 0.001314168 9 8 -0.003059380 -0.002838053 0.000954215 10 6 0.007624279 0.040255968 0.022469147 11 6 -0.015575349 -0.037141809 -0.007018998 12 6 -0.015552064 0.041957232 -0.007065761 13 6 0.007667376 -0.040919413 0.022694684 14 1 0.004957231 0.002701592 -0.009241905 15 1 0.005805920 0.001360430 -0.000606020 16 1 0.004955673 -0.001307105 0.000188032 17 1 0.004783424 -0.002681304 -0.009051290 18 6 -0.000644383 0.017181946 -0.016532367 19 1 0.000503651 0.003758110 0.003975812 20 1 0.001747230 0.000825973 0.002714223 21 6 -0.000635204 -0.017945440 -0.016965516 22 1 0.000378279 -0.003517520 0.003973054 23 1 0.001750901 -0.001092716 0.002837884 ------------------------------------------------------------------- Cartesian Forces: Max 0.056547652 RMS 0.018337084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022626064 RMS 0.006043108 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14766 0.00300 0.00375 0.00505 0.00539 Eigenvalues --- 0.00991 0.01080 0.01110 0.01901 0.02604 Eigenvalues --- 0.02899 0.02932 0.03462 0.03490 0.03545 Eigenvalues --- 0.04212 0.04365 0.04909 0.05295 0.06038 Eigenvalues --- 0.06221 0.06889 0.07016 0.07317 0.07847 Eigenvalues --- 0.07895 0.08332 0.09677 0.10146 0.10559 Eigenvalues --- 0.11377 0.13094 0.13349 0.14068 0.15965 Eigenvalues --- 0.15995 0.19986 0.21193 0.21537 0.23409 Eigenvalues --- 0.24713 0.24890 0.25528 0.26028 0.28318 Eigenvalues --- 0.28861 0.30281 0.30831 0.33757 0.35605 Eigenvalues --- 0.35612 0.35824 0.35825 0.35885 0.35937 Eigenvalues --- 0.36020 0.36050 0.37070 0.37079 0.56185 Eigenvalues --- 0.58345 1.10342 1.115791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 R13 R7 R12 1 0.57328 0.55817 0.31116 -0.20638 -0.19262 R17 D18 D20 A4 D46 1 -0.19216 -0.08440 0.08301 -0.08165 -0.08111 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.12760 -0.01892 -0.01247 -0.14766 2 R2 -0.01532 0.00367 0.00002 0.00300 3 R3 0.00061 -0.01286 0.00032 0.00375 4 R4 0.12645 -0.01997 -0.00097 0.00505 5 R5 -0.01422 0.00468 -0.01461 0.00539 6 R6 0.00040 -0.01320 -0.00041 0.00991 7 R7 -0.11144 -0.20638 -0.00181 0.01080 8 R8 -0.00959 -0.00502 0.01802 0.01110 9 R9 -0.09220 0.55817 0.00162 0.01901 10 R10 -0.00979 -0.00543 0.00046 0.02604 11 R11 -0.09534 0.57328 -0.00855 0.02899 12 R12 -0.09872 -0.19262 0.00033 0.02932 13 R13 -0.35630 0.31116 -0.03904 0.03462 14 R14 -0.00103 0.00066 0.00734 0.03490 15 R15 0.00045 0.00488 0.01388 0.03545 16 R16 -0.06099 -0.00957 -0.01652 0.04212 17 R17 -0.09871 -0.19216 -0.01315 0.04365 18 R18 0.00070 0.00451 -0.00009 0.04909 19 R19 -0.06086 -0.00885 0.00280 0.05295 20 R20 -0.00117 0.00069 0.01102 0.06038 21 R21 -0.00335 -0.00087 0.01704 0.06221 22 R22 0.00116 -0.00130 -0.01004 0.06889 23 R23 -0.13237 0.02597 -0.00163 0.07016 24 R24 -0.00329 -0.00082 -0.00142 0.07317 25 R25 0.00105 -0.00115 -0.00368 0.07847 26 A1 -0.08895 0.02089 -0.00328 0.07895 27 A2 0.08861 -0.04708 0.00106 0.08332 28 A3 0.01308 0.02519 0.01853 0.09677 29 A4 0.12514 -0.08165 0.00257 0.10146 30 A5 -0.08892 0.02001 -0.00908 0.10559 31 A6 0.08995 -0.04620 -0.02101 0.11377 32 A7 0.01261 0.02519 0.00105 0.13094 33 A8 0.09527 0.00844 0.00302 0.13349 34 A9 -0.16220 0.04091 0.00005 0.14068 35 A10 -0.00567 -0.04961 0.00421 0.15965 36 A11 0.08237 0.00443 0.00025 0.15995 37 A12 0.03218 -0.01115 -0.00004 0.19986 38 A13 -0.03579 -0.02165 -0.00734 0.21193 39 A14 0.09591 0.00773 -0.00193 0.21537 40 A15 -0.16231 0.04025 -0.01107 0.23409 41 A16 -0.00313 -0.05271 -0.00007 0.24713 42 A17 0.08390 0.00423 0.00035 0.24890 43 A18 0.01150 0.00004 0.00691 0.25528 44 A19 -0.03231 -0.02577 -0.01556 0.26028 45 A20 0.10127 -0.02411 -0.00002 0.28318 46 A21 -0.01103 0.01170 -0.00009 0.28861 47 A22 -0.09109 0.01251 0.00115 0.30281 48 A23 -0.01105 -0.02419 -0.02158 0.30831 49 A24 -0.00648 -0.00340 0.00672 0.33757 50 A25 -0.00761 -0.04769 0.00000 0.35605 51 A26 0.10976 -0.01439 -0.00128 0.35612 52 A27 -0.13971 0.06728 -0.00001 0.35824 53 A28 0.04196 -0.01221 -0.00002 0.35825 54 A29 -0.01226 -0.01876 -0.00013 0.35885 55 A30 0.00729 -0.01800 -0.00294 0.35937 56 A31 -0.01093 -0.04444 0.00006 0.36020 57 A32 0.10924 -0.01399 0.00140 0.36050 58 A33 -0.13947 0.06694 -0.00001 0.37070 59 A34 0.04197 -0.01124 -0.00047 0.37079 60 A35 0.09988 -0.02580 0.00051 0.56185 61 A36 -0.09055 0.01287 0.01954 0.58345 62 A37 -0.01058 0.01304 -0.00002 1.10342 63 A38 0.02736 0.00705 0.00480 1.11579 64 A39 0.00252 -0.01991 0.000001000.00000 65 A40 0.03781 0.00234 0.000001000.00000 66 A41 0.00639 0.00466 0.000001000.00000 67 A42 -0.04905 0.00923 0.000001000.00000 68 A43 -0.02029 -0.00616 0.000001000.00000 69 A44 0.03776 0.00230 0.000001000.00000 70 A45 0.02823 0.00656 0.000001000.00000 71 A46 0.00196 -0.01931 0.000001000.00000 72 A47 -0.04953 0.00919 0.000001000.00000 73 A48 -0.01961 -0.00568 0.000001000.00000 74 A49 0.00590 0.00418 0.000001000.00000 75 D1 -0.20359 0.02284 0.000001000.00000 76 D2 -0.04054 0.01146 0.000001000.00000 77 D3 0.13360 -0.03191 0.000001000.00000 78 D4 0.22123 0.05365 0.000001000.00000 79 D5 0.09740 -0.01527 0.000001000.00000 80 D6 -0.05864 -0.01454 0.000001000.00000 81 D7 0.02898 0.07102 0.000001000.00000 82 D8 -0.09485 0.00210 0.000001000.00000 83 D9 0.20441 -0.02327 0.000001000.00000 84 D10 0.04291 -0.01311 0.000001000.00000 85 D11 -0.13596 0.03354 0.000001000.00000 86 D12 -0.22040 -0.05280 0.000001000.00000 87 D13 -0.07849 0.00658 0.000001000.00000 88 D14 0.05422 0.01733 0.000001000.00000 89 D15 -0.03022 -0.06902 0.000001000.00000 90 D16 0.11168 -0.00964 0.000001000.00000 91 D17 0.00183 -0.00103 0.000001000.00000 92 D18 0.04024 -0.08440 0.000001000.00000 93 D19 0.03700 -0.05623 0.000001000.00000 94 D20 -0.04092 0.08301 0.000001000.00000 95 D21 -0.00251 -0.00035 0.000001000.00000 96 D22 -0.00575 0.02782 0.000001000.00000 97 D23 -0.03425 0.05416 0.000001000.00000 98 D24 0.00417 -0.02921 0.000001000.00000 99 D25 0.00092 -0.00104 0.000001000.00000 100 D26 0.00156 -0.02583 0.000001000.00000 101 D27 -0.11043 -0.00265 0.000001000.00000 102 D28 -0.15347 0.02546 0.000001000.00000 103 D29 0.10928 -0.03547 0.000001000.00000 104 D30 -0.00270 -0.01228 0.000001000.00000 105 D31 -0.04574 0.01583 0.000001000.00000 106 D32 0.19497 -0.04188 0.000001000.00000 107 D33 0.08299 -0.01869 0.000001000.00000 108 D34 0.03994 0.00942 0.000001000.00000 109 D35 -0.00446 0.02616 0.000001000.00000 110 D36 0.10579 0.00323 0.000001000.00000 111 D37 0.14608 -0.02535 0.000001000.00000 112 D38 -0.10900 0.03627 0.000001000.00000 113 D39 0.00125 0.01334 0.000001000.00000 114 D40 0.04154 -0.01523 0.000001000.00000 115 D41 -0.19080 0.04163 0.000001000.00000 116 D42 -0.08054 0.01870 0.000001000.00000 117 D43 -0.04026 -0.00988 0.000001000.00000 118 D44 0.03932 -0.02146 0.000001000.00000 119 D45 0.02588 -0.00195 0.000001000.00000 120 D46 -0.02233 -0.08111 0.000001000.00000 121 D47 -0.01736 -0.01452 0.000001000.00000 122 D48 -0.03081 0.00499 0.000001000.00000 123 D49 -0.07902 -0.07418 0.000001000.00000 124 D50 0.00160 0.00229 0.000001000.00000 125 D51 -0.05911 0.00715 0.000001000.00000 126 D52 0.05970 -0.00491 0.000001000.00000 127 D53 -0.00100 -0.00005 0.000001000.00000 128 D54 -0.00814 0.00312 0.000001000.00000 129 D55 -0.02904 0.00456 0.000001000.00000 130 D56 -0.02494 0.02140 0.000001000.00000 131 D57 0.05977 0.04963 0.000001000.00000 132 D58 0.03888 0.05108 0.000001000.00000 133 D59 0.04297 0.06791 0.000001000.00000 134 D60 -0.00707 -0.02653 0.000001000.00000 135 D61 -0.02797 -0.02509 0.000001000.00000 136 D62 -0.02387 -0.00825 0.000001000.00000 137 D63 -0.05551 0.02836 0.000001000.00000 138 D64 0.00403 0.02367 0.000001000.00000 139 D65 -0.02701 -0.00463 0.000001000.00000 140 D66 0.03254 -0.00932 0.000001000.00000 141 D67 0.02087 0.07668 0.000001000.00000 142 D68 0.08041 0.07199 0.000001000.00000 143 D69 0.03764 -0.02969 0.000001000.00000 144 D70 0.02091 -0.01180 0.000001000.00000 145 D71 0.04133 -0.01376 0.000001000.00000 146 D72 -0.04361 -0.06418 0.000001000.00000 147 D73 -0.06034 -0.04628 0.000001000.00000 148 D74 -0.03992 -0.04825 0.000001000.00000 149 D75 0.02276 0.01400 0.000001000.00000 150 D76 0.00603 0.03190 0.000001000.00000 151 D77 0.02645 0.02994 0.000001000.00000 152 D78 0.00075 -0.00103 0.000001000.00000 153 D79 -0.03031 -0.01832 0.000001000.00000 154 D80 0.01330 -0.02607 0.000001000.00000 155 D81 0.03107 0.01697 0.000001000.00000 156 D82 0.00001 -0.00032 0.000001000.00000 157 D83 0.04362 -0.00807 0.000001000.00000 158 D84 -0.01206 0.02499 0.000001000.00000 159 D85 -0.04312 0.00770 0.000001000.00000 160 D86 0.00049 -0.00006 0.000001000.00000 RFO step: Lambda0=1.045989497D-03 Lambda=-5.01140302D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.806 Iteration 1 RMS(Cart)= 0.03620378 RMS(Int)= 0.00237830 Iteration 2 RMS(Cart)= 0.00249628 RMS(Int)= 0.00132468 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00132467 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00132467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61980 0.01417 0.00000 0.02774 0.02764 2.64744 R2 2.82459 -0.00172 0.00000 -0.00449 -0.00444 2.82015 R3 2.24929 0.00219 0.00000 -0.00190 -0.00190 2.24740 R4 2.61777 0.01403 0.00000 0.02661 0.02648 2.64425 R5 2.82898 -0.00172 0.00000 -0.00495 -0.00492 2.82406 R6 2.24870 0.00228 0.00000 -0.00167 -0.00167 2.24703 R7 2.63126 -0.00152 0.00000 -0.03755 -0.03826 2.59300 R8 2.01634 -0.00118 0.00000 -0.00135 -0.00135 2.01499 R9 4.47964 -0.00394 0.00000 0.03879 0.03879 4.51843 R10 2.01585 -0.00118 0.00000 -0.00134 -0.00134 2.01451 R11 4.56120 -0.00439 0.00000 0.03411 0.03365 4.59485 R12 2.58185 -0.00785 0.00000 -0.00851 -0.00818 2.57367 R13 2.75181 -0.02263 0.00000 -0.06327 -0.06232 2.68948 R14 2.02159 0.00045 0.00000 0.00357 0.00357 2.02515 R15 2.04172 -0.00108 0.00000 -0.00762 -0.00762 2.03410 R16 2.88367 -0.00387 0.00000 -0.00771 -0.00780 2.87586 R17 2.58139 -0.00785 0.00000 -0.00808 -0.00751 2.57388 R18 2.04241 -0.00111 0.00000 -0.00779 -0.00779 2.03462 R19 2.88306 -0.00389 0.00000 -0.00714 -0.00712 2.87593 R20 2.02122 0.00046 0.00000 0.00365 0.00365 2.02487 R21 2.03787 -0.00032 0.00000 0.00103 0.00103 2.03890 R22 2.04675 0.00031 0.00000 0.00180 0.00180 2.04855 R23 2.98019 -0.00882 0.00000 -0.02296 -0.02307 2.95712 R24 2.03803 -0.00031 0.00000 0.00100 0.00100 2.03903 R25 2.04643 0.00030 0.00000 0.00184 0.00184 2.04827 A1 1.85025 -0.00690 0.00000 -0.01015 -0.01231 1.83794 A2 2.11842 0.00731 0.00000 0.01337 0.01349 2.13192 A3 2.31179 0.00037 0.00000 0.00130 0.00145 2.31324 A4 1.84459 0.00812 0.00000 0.03601 0.03482 1.87941 A5 1.85166 -0.00681 0.00000 -0.01014 -0.01235 1.83931 A6 2.11974 0.00740 0.00000 0.01424 0.01436 2.13410 A7 2.30861 0.00025 0.00000 0.00087 0.00102 2.30963 A8 1.84557 0.00691 0.00000 0.02614 0.02606 1.87163 A9 2.28944 -0.01179 0.00000 -0.07722 -0.08144 2.20800 A10 1.73533 -0.00095 0.00000 -0.02127 -0.02343 1.71190 A11 1.96604 0.00748 0.00000 0.09260 0.09458 2.06061 A12 1.81164 0.00242 0.00000 0.02740 0.02765 1.83928 A13 1.73683 -0.00425 0.00000 -0.05735 -0.06167 1.67516 A14 1.84890 0.00698 0.00000 0.02548 0.02531 1.87420 A15 2.28743 -0.01182 0.00000 -0.07644 -0.08020 2.20724 A16 1.72266 -0.00066 0.00000 -0.01714 -0.01890 1.70377 A17 1.97099 0.00760 0.00000 0.09204 0.09369 2.06468 A18 1.84268 0.00064 0.00000 0.01518 0.01525 1.85793 A19 1.71636 -0.00397 0.00000 -0.05617 -0.05936 1.65700 A20 2.00726 0.00832 0.00000 0.04999 0.05071 2.05798 A21 2.10593 -0.00074 0.00000 -0.00471 -0.00580 2.10013 A22 2.16987 -0.00765 0.00000 -0.04613 -0.04712 2.12275 A23 1.67254 -0.00190 0.00000 -0.03299 -0.03511 1.63742 A24 1.78391 -0.00116 0.00000 -0.00645 -0.00565 1.77826 A25 1.72181 -0.00042 0.00000 -0.02121 -0.02340 1.69842 A26 1.99937 0.00881 0.00000 0.05924 0.05953 2.05890 A27 2.20840 -0.01166 0.00000 -0.06362 -0.06505 2.14335 A28 1.95544 0.00455 0.00000 0.03598 0.03593 1.99138 A29 1.69655 -0.00216 0.00000 -0.03638 -0.03893 1.65763 A30 1.73532 0.00019 0.00000 0.00412 0.00485 1.74017 A31 1.74108 -0.00070 0.00000 -0.02374 -0.02627 1.71480 A32 1.99720 0.00879 0.00000 0.06021 0.06059 2.05779 A33 2.21101 -0.01162 0.00000 -0.06471 -0.06644 2.14457 A34 1.95428 0.00452 0.00000 0.03654 0.03660 1.99089 A35 2.00312 0.00832 0.00000 0.05122 0.05219 2.05530 A36 2.17185 -0.00767 0.00000 -0.04702 -0.04813 2.12371 A37 2.10797 -0.00075 0.00000 -0.00543 -0.00669 2.10128 A38 1.89831 0.00193 0.00000 0.01553 0.01569 1.91400 A39 1.82477 0.00042 0.00000 0.00501 0.00498 1.82975 A40 1.91527 0.00392 0.00000 0.03558 0.03618 1.95145 A41 1.88987 0.00004 0.00000 -0.01096 -0.01142 1.87845 A42 2.01015 -0.00401 0.00000 -0.02958 -0.03034 1.97981 A43 1.91616 -0.00190 0.00000 -0.01268 -0.01334 1.90282 A44 1.91423 0.00387 0.00000 0.03616 0.03688 1.95111 A45 1.90161 0.00203 0.00000 0.01527 0.01535 1.91697 A46 1.82299 0.00038 0.00000 0.00523 0.00520 1.82819 A47 2.00895 -0.00404 0.00000 -0.02948 -0.03025 1.97871 A48 1.91830 -0.00187 0.00000 -0.01336 -0.01410 1.90420 A49 1.88839 0.00002 0.00000 -0.01094 -0.01139 1.87700 D1 0.55622 -0.01234 0.00000 -0.09907 -0.10034 0.45589 D2 -2.65523 -0.00229 0.00000 -0.04109 -0.04225 -2.69748 D3 -0.34057 0.00807 0.00000 0.06150 0.06201 -0.27856 D4 2.13461 0.01751 0.00000 0.17581 0.17179 2.30640 D5 -2.24367 0.00580 0.00000 0.04467 0.04604 -2.19763 D6 2.88188 -0.00390 0.00000 -0.00621 -0.00532 2.87657 D7 -0.92612 0.00554 0.00000 0.10810 0.10446 -0.82166 D8 0.97879 -0.00617 0.00000 -0.02304 -0.02129 0.95750 D9 -0.55385 0.01240 0.00000 0.09940 0.10069 -0.45317 D10 2.66349 0.00250 0.00000 0.04041 0.04150 2.70499 D11 0.33384 -0.00830 0.00000 -0.06225 -0.06284 0.27100 D12 -2.12849 -0.01743 0.00000 -0.17726 -0.17320 -2.30169 D13 2.20725 -0.00422 0.00000 -0.03343 -0.03486 2.17240 D14 -2.89511 0.00351 0.00000 0.00653 0.00558 -2.88953 D15 0.92574 -0.00563 0.00000 -0.10848 -0.10479 0.82096 D16 -1.02170 0.00759 0.00000 0.03535 0.03356 -0.98814 D17 0.00417 0.00018 0.00000 0.00059 0.00063 0.00480 D18 -2.60676 0.00106 0.00000 -0.02279 -0.02646 -2.63322 D19 1.82034 0.00219 0.00000 -0.00360 -0.00516 1.81518 D20 2.60783 -0.00108 0.00000 0.02222 0.02568 2.63352 D21 -0.00310 -0.00020 0.00000 -0.00115 -0.00140 -0.00450 D22 -1.85918 0.00093 0.00000 0.01804 0.01990 -1.83929 D23 -1.81360 -0.00188 0.00000 0.00559 0.00721 -1.80639 D24 1.85865 -0.00100 0.00000 -0.01778 -0.01987 1.83878 D25 0.00257 0.00013 0.00000 0.00141 0.00143 0.00399 D26 -2.99071 0.00092 0.00000 0.01982 0.02052 -2.97019 D27 1.26208 -0.00771 0.00000 -0.03458 -0.03364 1.22845 D28 -0.73488 -0.01231 0.00000 -0.06777 -0.06628 -0.80117 D29 -1.08996 0.00858 0.00000 0.04796 0.04760 -1.04236 D30 -3.12035 -0.00004 0.00000 -0.00644 -0.00656 -3.12691 D31 1.16586 -0.00464 0.00000 -0.03962 -0.03920 1.12666 D32 0.93995 0.01585 0.00000 0.13548 0.13467 1.07462 D33 -1.09044 0.00722 0.00000 0.08108 0.08051 -1.00993 D34 -3.08741 0.00262 0.00000 0.04790 0.04787 -3.03954 D35 2.98628 -0.00115 0.00000 -0.02163 -0.02235 2.96393 D36 -1.25992 0.00726 0.00000 0.02928 0.02853 -1.23139 D37 0.74572 0.01163 0.00000 0.05905 0.05784 0.80356 D38 1.07814 -0.00856 0.00000 -0.04687 -0.04664 1.03150 D39 3.11513 -0.00015 0.00000 0.00405 0.00424 3.11937 D40 -1.16242 0.00422 0.00000 0.03382 0.03355 -1.12886 D41 -0.95903 -0.01544 0.00000 -0.12939 -0.12905 -1.08808 D42 1.07796 -0.00703 0.00000 -0.07847 -0.07817 0.99979 D43 3.08361 -0.00266 0.00000 -0.04870 -0.04886 3.03475 D44 -1.21002 0.00236 0.00000 0.01453 0.01291 -1.19711 D45 -3.06501 0.00251 0.00000 0.02427 0.02458 -3.04043 D46 0.62778 -0.00329 0.00000 -0.05855 -0.05807 0.56971 D47 1.91544 -0.00241 0.00000 -0.04131 -0.04305 1.87238 D48 0.06044 -0.00225 0.00000 -0.03157 -0.03137 0.02907 D49 -2.52995 -0.00805 0.00000 -0.11439 -0.11403 -2.64398 D50 0.00336 0.00007 0.00000 0.00090 0.00097 0.00434 D51 3.12119 -0.00497 0.00000 -0.05803 -0.05655 3.06464 D52 -3.12142 0.00495 0.00000 0.05858 0.05725 -3.06417 D53 -0.00359 -0.00009 0.00000 -0.00036 -0.00028 -0.00387 D54 -1.00406 -0.00103 0.00000 -0.01754 -0.01699 -1.02104 D55 -3.01987 -0.00215 0.00000 -0.01445 -0.01351 -3.03337 D56 1.20920 -0.00205 0.00000 -0.01950 -0.01858 1.19062 D57 -2.81783 0.00573 0.00000 0.06366 0.06270 -2.75513 D58 1.44955 0.00460 0.00000 0.06676 0.06617 1.51572 D59 -0.60457 0.00471 0.00000 0.06170 0.06110 -0.54347 D60 0.86348 -0.00122 0.00000 -0.02453 -0.02484 0.83864 D61 -1.15233 -0.00235 0.00000 -0.02143 -0.02136 -1.17369 D62 3.07674 -0.00225 0.00000 -0.02649 -0.02643 3.05031 D63 1.24979 -0.00372 0.00000 -0.02595 -0.02397 1.22581 D64 -1.86900 0.00123 0.00000 0.03128 0.03341 -1.83559 D65 3.06167 -0.00246 0.00000 -0.02491 -0.02521 3.03646 D66 -0.05712 0.00248 0.00000 0.03232 0.03217 -0.02494 D67 -0.63321 0.00332 0.00000 0.05906 0.05843 -0.57478 D68 2.53119 0.00826 0.00000 0.11629 0.11581 2.64701 D69 -1.25792 0.00316 0.00000 0.02919 0.02802 -1.22990 D70 0.95542 0.00216 0.00000 0.02769 0.02692 0.98234 D71 2.97012 0.00328 0.00000 0.02461 0.02343 2.99355 D72 0.60373 -0.00494 0.00000 -0.06420 -0.06346 0.54027 D73 2.81707 -0.00594 0.00000 -0.06570 -0.06456 2.75251 D74 -1.45142 -0.00482 0.00000 -0.06878 -0.06805 -1.51946 D75 -3.07992 0.00201 0.00000 0.02527 0.02518 -3.05474 D76 -0.86658 0.00100 0.00000 0.02377 0.02409 -0.84250 D77 1.14811 0.00212 0.00000 0.02069 0.02060 1.16871 D78 0.00275 0.00013 0.00000 0.00100 0.00099 0.00374 D79 -2.14861 -0.00267 0.00000 -0.02633 -0.02596 -2.17457 D80 1.99751 0.00171 0.00000 0.02005 0.01995 2.01746 D81 2.15144 0.00285 0.00000 0.02816 0.02777 2.17921 D82 0.00008 0.00005 0.00000 0.00083 0.00081 0.00090 D83 -2.13699 0.00443 0.00000 0.04721 0.04673 -2.09026 D84 -1.99354 -0.00151 0.00000 -0.01778 -0.01770 -2.01124 D85 2.13828 -0.00430 0.00000 -0.04512 -0.04465 2.09363 D86 0.00122 0.00008 0.00000 0.00127 0.00126 0.00248 Item Value Threshold Converged? Maximum Force 0.022626 0.000450 NO RMS Force 0.006043 0.000300 NO Maximum Displacement 0.160853 0.001800 NO RMS Displacement 0.037338 0.001200 NO Predicted change in Energy=-3.263679D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.688422 -1.102052 -0.331430 2 8 0 2.480339 0.034638 -0.122843 3 6 0 1.671441 1.158741 -0.322978 4 6 0 0.590960 0.709281 -1.252419 5 6 0 0.605408 -0.662780 -1.259466 6 1 0 0.262247 1.212030 -2.133420 7 1 0 0.284115 -1.167019 -2.142044 8 8 0 1.907663 2.209011 0.182038 9 8 0 1.939207 -2.149358 0.173171 10 6 0 -2.201352 -0.740270 -0.690227 11 6 0 -1.285956 -1.378281 0.090696 12 6 0 -1.287348 1.316901 0.096606 13 6 0 -2.204598 0.682932 -0.685624 14 1 0 -2.847859 -1.301592 -1.334751 15 1 0 -1.218564 -2.449999 0.016440 16 1 0 -1.221254 2.389305 0.027281 17 1 0 -2.850707 1.246272 -1.328536 18 6 0 -0.799906 -0.815649 1.418552 19 1 0 0.157675 -1.246439 1.666681 20 1 0 -1.518218 -1.169197 2.149431 21 6 0 -0.797788 0.749189 1.421049 22 1 0 0.161692 1.175528 1.669820 23 1 0 -1.512887 1.103709 2.154385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400965 0.000000 3 C 2.260873 1.399278 0.000000 4 C 2.309453 2.302355 1.494427 0.000000 5 C 1.492357 2.300798 2.308977 1.372156 0.000000 6 H 3.261306 3.216925 2.294857 1.066289 2.096776 7 H 2.292296 3.216294 3.262336 2.099069 1.066034 8 O 3.357805 2.269099 1.189079 2.457756 3.467129 9 O 1.189271 2.269424 3.355799 3.467261 2.457923 10 C 3.923004 4.779188 4.328930 3.195976 2.864950 11 C 3.016856 4.028265 3.918393 3.112024 2.431489 12 C 3.858725 3.985953 2.992574 2.391048 3.056238 13 C 4.297352 4.762945 3.921936 2.852560 3.168023 14 H 4.650195 5.625293 5.244139 3.984453 3.512663 15 H 3.223127 4.458105 4.635767 3.855572 2.854639 16 H 4.558998 4.389622 3.163013 2.782845 3.782543 17 H 5.206970 5.598375 4.633425 3.484139 3.948921 18 C 3.055527 3.722754 3.610914 3.375501 3.028210 19 H 2.521206 3.199738 3.469167 3.540299 3.017193 20 H 4.054839 4.754041 4.658973 4.421527 4.048064 21 C 3.560831 3.693278 3.050648 3.012913 3.338829 22 H 3.394595 3.145059 2.500173 2.990174 3.486686 23 H 4.614438 4.719591 4.034885 4.023439 4.388854 6 7 8 9 10 6 H 0.000000 7 H 2.379165 0.000000 8 O 3.010434 4.408497 0.000000 9 O 4.408116 3.010737 4.358492 0.000000 10 C 3.458844 2.909885 5.132553 4.458163 0.000000 11 C 3.748778 2.737678 4.803771 3.317084 1.361928 12 C 2.717583 3.694713 3.318321 4.736188 2.384629 13 C 2.908846 3.425956 4.471292 5.092202 1.423213 14 H 4.077858 3.237142 6.102456 5.090043 1.071665 15 H 4.497239 2.926283 5.613118 3.175920 2.094856 16 H 2.873218 4.429395 3.137926 5.532564 3.357029 17 H 3.215509 4.038920 5.084367 6.060421 2.185280 18 C 4.225655 3.738503 4.243638 3.291276 2.533117 19 H 4.527226 3.811650 4.148102 2.493931 3.372866 20 H 5.213743 4.654585 5.198037 4.101233 2.952001 21 C 3.737934 4.187839 3.314467 4.177311 2.940402 22 H 3.804745 4.475804 2.515949 4.056401 3.850205 23 H 4.641994 5.181189 4.100245 5.140488 3.459199 11 12 13 14 15 11 C 0.000000 12 C 2.695188 0.000000 13 C 2.386457 1.362038 0.000000 14 H 2.115968 3.367563 2.184832 0.000000 15 H 1.076399 3.768380 3.358633 2.408144 0.000000 16 H 3.768675 1.076673 2.094494 4.257193 4.839316 17 H 3.369116 2.116627 1.071515 2.547873 4.258552 18 C 1.521842 2.555956 2.940487 3.465679 2.193694 19 H 2.141304 3.335257 3.851772 4.247925 2.462902 20 H 2.082319 3.232348 3.455292 3.731622 2.505972 21 C 2.556224 1.521879 2.534083 4.000367 3.519202 22 H 3.333356 2.143527 3.374922 4.921481 4.217015 23 H 3.235828 2.081051 2.953162 4.443163 4.157677 16 17 18 19 20 16 H 0.000000 17 H 2.408294 0.000000 18 C 3.519219 4.000475 0.000000 19 H 4.219918 4.922935 1.078939 0.000000 20 H 4.153871 4.439175 1.084044 1.745747 0.000000 21 C 2.193602 3.467245 1.564842 2.226157 2.174803 22 H 2.466522 4.250846 2.225442 2.421972 2.924014 23 H 2.502474 3.733741 2.175713 2.924351 2.272918 21 22 23 21 C 0.000000 22 H 1.079006 0.000000 23 H 1.083897 1.744757 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486645 1.154511 -0.201251 2 8 0 -2.307942 0.047790 0.050427 3 6 0 -1.549117 -1.105383 -0.178388 4 6 0 -0.496615 -0.699399 -1.158555 5 6 0 -0.462922 0.672255 -1.174160 6 1 0 -0.226062 -1.218021 -2.050073 7 1 0 -0.164301 1.160226 -2.073681 8 8 0 -1.799171 -2.143989 0.343800 9 8 0 -1.677209 2.212642 0.307089 10 6 0 2.367708 0.652774 -0.732468 11 6 0 1.511686 1.326927 0.084595 12 6 0 1.418200 -1.366533 0.108539 13 6 0 2.320917 -0.769601 -0.718456 14 1 0 3.003795 1.187442 -1.409216 15 1 0 1.478877 2.399970 0.006254 16 1 0 1.311220 -2.436248 0.049466 17 1 0 2.916978 -1.358846 -1.386023 18 6 0 1.066670 0.788739 1.436748 19 1 0 0.137104 1.254579 1.724861 20 1 0 1.829355 1.120248 2.132136 21 6 0 1.009428 -0.775001 1.449848 22 1 0 0.047737 -1.165664 1.744446 23 1 0 1.744021 -1.150976 2.152591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167271 0.8323857 0.6587002 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.8327640202 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.13D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001823 -0.001522 -0.001528 Ang= -0.32 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.578395965 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0022 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 0.003987555 -0.009254804 -0.016100398 2 8 -0.011339257 -0.000027741 0.025307274 3 6 0.003911603 0.009884748 -0.016419710 4 6 0.003445443 -0.033557464 -0.005713441 5 6 0.004200535 0.030605485 -0.006078573 6 1 -0.003386559 0.016266391 0.012050165 7 1 -0.003149895 -0.016109922 0.011828871 8 8 0.001030807 0.002122468 -0.001610950 9 8 0.001299245 -0.002134874 -0.001933364 10 6 0.004907356 0.006134621 0.014412772 11 6 -0.015201302 -0.013383901 -0.002267649 12 6 -0.015276205 0.016255015 -0.002304471 13 6 0.005037074 -0.006434414 0.014607749 14 1 0.004481695 0.001674346 -0.006383577 15 1 0.003421686 0.000726396 -0.001560023 16 1 0.002797757 -0.000700055 -0.000956916 17 1 0.004275106 -0.001600761 -0.006193042 18 6 0.001385171 0.006807544 -0.009925140 19 1 -0.000173814 0.001672457 0.002726848 20 1 0.001658556 -0.000035796 0.001902811 21 6 0.001297223 -0.007230658 -0.010122713 22 1 -0.000280319 -0.001494204 0.002713621 23 1 0.001670541 -0.000184877 0.002019853 ------------------------------------------------------------------- Cartesian Forces: Max 0.033557464 RMS 0.009686486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011232954 RMS 0.003216839 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14891 0.00298 0.00384 0.00481 0.00632 Eigenvalues --- 0.00970 0.01021 0.01220 0.01791 0.02493 Eigenvalues --- 0.02801 0.02860 0.03331 0.03397 0.03723 Eigenvalues --- 0.04161 0.04423 0.04905 0.05194 0.06397 Eigenvalues --- 0.06618 0.06934 0.07118 0.07514 0.08167 Eigenvalues --- 0.08235 0.08925 0.09456 0.10442 0.10785 Eigenvalues --- 0.11666 0.12734 0.13297 0.14356 0.15920 Eigenvalues --- 0.15935 0.20069 0.20940 0.21639 0.23952 Eigenvalues --- 0.24753 0.24996 0.25488 0.26140 0.28398 Eigenvalues --- 0.29121 0.30263 0.30753 0.33871 0.35605 Eigenvalues --- 0.35612 0.35824 0.35825 0.35885 0.35941 Eigenvalues --- 0.36020 0.36050 0.37070 0.37079 0.56769 Eigenvalues --- 0.58379 1.10342 1.115771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 R13 R7 R12 1 0.56808 0.55402 0.30849 -0.21210 -0.18996 R17 D18 D20 D46 D49 1 -0.18942 -0.09111 0.08961 -0.08803 -0.08593 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.10859 -0.01775 0.00711 -0.14891 2 R2 -0.01040 0.00381 0.00018 0.00298 3 R3 -0.00005 -0.01293 0.00012 0.00384 4 R4 0.10744 -0.01888 -0.00035 0.00481 5 R5 -0.01007 0.00474 0.00789 0.00632 6 R6 -0.00012 -0.01324 -0.00029 0.00970 7 R7 -0.07965 -0.21210 -0.00004 0.01021 8 R8 -0.00592 -0.00514 0.01242 0.01220 9 R9 -0.18543 0.55402 0.00223 0.01791 10 R10 -0.00604 -0.00553 -0.00001 0.02493 11 R11 -0.19623 0.56808 0.00634 0.02801 12 R12 -0.05681 -0.18996 0.00096 0.02860 13 R13 -0.31464 0.30849 -0.00049 0.03331 14 R14 0.00016 0.00100 -0.00154 0.03397 15 R15 -0.00137 0.00415 0.02413 0.03723 16 R16 -0.04740 -0.00937 -0.00631 0.04161 17 R17 -0.05615 -0.18942 -0.01023 0.04423 18 R18 -0.00126 0.00376 0.00002 0.04905 19 R19 -0.04668 -0.00855 -0.00131 0.05194 20 R20 0.00010 0.00104 0.01150 0.06397 21 R21 -0.00175 -0.00072 0.00415 0.06618 22 R22 0.00107 -0.00112 0.00845 0.06934 23 R23 -0.11498 0.02482 0.00017 0.07118 24 R24 -0.00172 -0.00068 -0.00117 0.07514 25 R25 0.00101 -0.00096 -0.00178 0.08167 26 A1 -0.07659 0.02122 0.00036 0.08235 27 A2 0.07349 -0.04618 -0.00141 0.08925 28 A3 0.00507 0.02485 -0.00906 0.09456 29 A4 0.11705 -0.07716 -0.00056 0.10442 30 A5 -0.07687 0.02029 -0.00332 0.10785 31 A6 0.07468 -0.04523 -0.00836 0.11666 32 A7 0.00495 0.02481 0.00117 0.12734 33 A8 0.08228 0.01155 0.00029 0.13297 34 A9 -0.17856 0.02518 0.00020 0.14356 35 A10 0.00030 -0.05170 0.00137 0.15920 36 A11 0.09503 0.01451 0.00083 0.15935 37 A12 0.04008 -0.01027 0.00000 0.20069 38 A13 -0.04097 -0.02764 -0.00254 0.20940 39 A14 0.08209 0.01054 0.00098 0.21639 40 A15 -0.17697 0.02487 -0.00061 0.23952 41 A16 0.00582 -0.05411 0.00000 0.24753 42 A17 0.09507 0.01408 0.00006 0.24996 43 A18 0.01815 -0.00091 0.00133 0.25488 44 A19 -0.03371 -0.03195 -0.00428 0.26140 45 A20 0.09616 -0.01779 -0.00008 0.28398 46 A21 -0.01331 0.01020 -0.00002 0.29121 47 A22 -0.08620 0.00770 0.00054 0.30263 48 A23 -0.01035 -0.02695 -0.01324 0.30753 49 A24 0.00538 -0.00513 0.00074 0.33871 50 A25 -0.00491 -0.04775 -0.00001 0.35605 51 A26 0.10460 -0.00932 -0.00057 0.35612 52 A27 -0.14711 0.05631 0.00005 0.35824 53 A28 0.04403 -0.00989 0.00012 0.35825 54 A29 -0.01515 -0.02144 -0.00007 0.35885 55 A30 0.02219 -0.01831 -0.00185 0.35941 56 A31 -0.01022 -0.04448 0.00006 0.36020 57 A32 0.10490 -0.00891 0.00073 0.36050 58 A33 -0.14816 0.05579 0.00002 0.37070 59 A34 0.04460 -0.00876 -0.00012 0.37079 60 A35 0.09616 -0.01927 0.00005 0.56769 61 A36 -0.08633 0.00789 0.00173 0.58379 62 A37 -0.01369 0.01134 -0.00002 1.10342 63 A38 0.02714 0.00889 0.00224 1.11577 64 A39 0.00794 -0.01909 0.000001000.00000 65 A40 0.04091 0.00541 0.000001000.00000 66 A41 0.00040 0.00305 0.000001000.00000 67 A42 -0.05358 0.00700 0.000001000.00000 68 A43 -0.02003 -0.00766 0.000001000.00000 69 A44 0.04157 0.00538 0.000001000.00000 70 A45 0.02724 0.00834 0.000001000.00000 71 A46 0.00767 -0.01841 0.000001000.00000 72 A47 -0.05391 0.00702 0.000001000.00000 73 A48 -0.02005 -0.00729 0.000001000.00000 74 A49 0.00017 0.00258 0.000001000.00000 75 D1 -0.23204 0.01334 0.000001000.00000 76 D2 -0.08107 0.00571 0.000001000.00000 77 D3 0.14851 -0.02281 0.000001000.00000 78 D4 0.19604 0.07206 0.000001000.00000 79 D5 0.10570 -0.00388 0.000001000.00000 80 D6 -0.02554 -0.01335 0.000001000.00000 81 D7 0.02199 0.08153 0.000001000.00000 82 D8 -0.06835 0.00559 0.000001000.00000 83 D9 0.23264 -0.01388 0.000001000.00000 84 D10 0.08179 -0.00743 0.000001000.00000 85 D11 -0.15029 0.02459 0.000001000.00000 86 D12 -0.19651 -0.07150 0.000001000.00000 87 D13 -0.08585 -0.00299 0.000001000.00000 88 D14 0.02306 0.01625 0.000001000.00000 89 D15 -0.02316 -0.07984 0.000001000.00000 90 D16 0.08750 -0.01133 0.000001000.00000 91 D17 0.00143 -0.00116 0.000001000.00000 92 D18 0.05960 -0.09111 0.000001000.00000 93 D19 0.04631 -0.05783 0.000001000.00000 94 D20 -0.06082 0.08961 0.000001000.00000 95 D21 -0.00265 -0.00034 0.000001000.00000 96 D22 -0.01594 0.03293 0.000001000.00000 97 D23 -0.04398 0.05590 0.000001000.00000 98 D24 0.01419 -0.03405 0.000001000.00000 99 D25 0.00090 -0.00078 0.000001000.00000 100 D26 0.00806 -0.02192 0.000001000.00000 101 D27 -0.10098 -0.00385 0.000001000.00000 102 D28 -0.15032 0.02148 0.000001000.00000 103 D29 0.10622 -0.03012 0.000001000.00000 104 D30 -0.00281 -0.01205 0.000001000.00000 105 D31 -0.05215 0.01328 0.000001000.00000 106 D32 0.20437 -0.02813 0.000001000.00000 107 D33 0.09534 -0.01006 0.000001000.00000 108 D34 0.04600 0.01527 0.000001000.00000 109 D35 -0.01045 0.02205 0.000001000.00000 110 D36 0.09656 0.00379 0.000001000.00000 111 D37 0.14274 -0.02220 0.000001000.00000 112 D38 -0.10532 0.03079 0.000001000.00000 113 D39 0.00169 0.01253 0.000001000.00000 114 D40 0.04787 -0.01345 0.000001000.00000 115 D41 -0.19967 0.02859 0.000001000.00000 116 D42 -0.09266 0.01033 0.000001000.00000 117 D43 -0.04648 -0.01565 0.000001000.00000 118 D44 0.04451 -0.02342 0.000001000.00000 119 D45 0.02144 -0.00011 0.000001000.00000 120 D46 0.00282 -0.08803 0.000001000.00000 121 D47 -0.01085 -0.02132 0.000001000.00000 122 D48 -0.03392 0.00199 0.000001000.00000 123 D49 -0.05255 -0.08593 0.000001000.00000 124 D50 0.00148 0.00236 0.000001000.00000 125 D51 -0.05316 0.00223 0.000001000.00000 126 D52 0.05429 0.00014 0.000001000.00000 127 D53 -0.00034 0.00001 0.000001000.00000 128 D54 -0.01452 0.00323 0.000001000.00000 129 D55 -0.03164 0.00552 0.000001000.00000 130 D56 -0.03343 0.02322 0.000001000.00000 131 D57 0.03610 0.05482 0.000001000.00000 132 D58 0.01898 0.05712 0.000001000.00000 133 D59 0.01719 0.07482 0.000001000.00000 134 D60 0.00082 -0.02930 0.000001000.00000 135 D61 -0.01631 -0.02700 0.000001000.00000 136 D62 -0.01810 -0.00930 0.000001000.00000 137 D63 -0.06216 0.02871 0.000001000.00000 138 D64 -0.00462 0.02898 0.000001000.00000 139 D65 -0.02218 -0.00649 0.000001000.00000 140 D66 0.03536 -0.00622 0.000001000.00000 141 D67 -0.00373 0.08399 0.000001000.00000 142 D68 0.05381 0.08426 0.000001000.00000 143 D69 0.04887 -0.03025 0.000001000.00000 144 D70 0.03022 -0.01059 0.000001000.00000 145 D71 0.04699 -0.01338 0.000001000.00000 146 D72 -0.01796 -0.07155 0.000001000.00000 147 D73 -0.03662 -0.05190 0.000001000.00000 148 D74 -0.01985 -0.05469 0.000001000.00000 149 D75 0.01711 0.01493 0.000001000.00000 150 D76 -0.00155 0.03458 0.000001000.00000 151 D77 0.01522 0.03179 0.000001000.00000 152 D78 0.00051 -0.00096 0.000001000.00000 153 D79 -0.02710 -0.02203 0.000001000.00000 154 D80 0.02152 -0.02477 0.000001000.00000 155 D81 0.02773 0.02083 0.000001000.00000 156 D82 0.00013 -0.00024 0.000001000.00000 157 D83 0.04874 -0.00297 0.000001000.00000 158 D84 -0.02042 0.02388 0.000001000.00000 159 D85 -0.04803 0.00281 0.000001000.00000 160 D86 0.00059 0.00007 0.000001000.00000 RFO step: Lambda0=3.385400146D-04 Lambda=-2.36018877D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05180787 RMS(Int)= 0.00239043 Iteration 2 RMS(Cart)= 0.00217354 RMS(Int)= 0.00116729 Iteration 3 RMS(Cart)= 0.00000452 RMS(Int)= 0.00116728 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64744 0.00190 0.00000 0.01147 0.01128 2.65872 R2 2.82015 -0.00144 0.00000 -0.00750 -0.00740 2.81275 R3 2.24740 0.00133 0.00000 0.00190 0.00190 2.24929 R4 2.64425 0.00183 0.00000 0.01065 0.01041 2.65466 R5 2.82406 -0.00149 0.00000 -0.00855 -0.00849 2.81557 R6 2.24703 0.00140 0.00000 0.00220 0.00220 2.24923 R7 2.59300 -0.00604 0.00000 -0.01073 -0.01058 2.58242 R8 2.01499 -0.00124 0.00000 -0.00355 -0.00355 2.01144 R9 4.51843 0.00056 0.00000 -0.08901 -0.08884 4.42959 R10 2.01451 -0.00122 0.00000 -0.00336 -0.00336 2.01115 R11 4.59485 -0.00015 0.00000 -0.10449 -0.10473 4.49012 R12 2.57367 -0.00795 0.00000 0.00877 0.00898 2.58265 R13 2.68948 -0.00143 0.00000 -0.05387 -0.05323 2.63625 R14 2.02515 0.00026 0.00000 0.00309 0.00309 2.02824 R15 2.03410 -0.00040 0.00000 -0.00682 -0.00682 2.02728 R16 2.87586 -0.00177 0.00000 -0.00295 -0.00319 2.87268 R17 2.57388 -0.00801 0.00000 0.00856 0.00898 2.58286 R18 2.03462 -0.00046 0.00000 -0.00716 -0.00716 2.02746 R19 2.87593 -0.00172 0.00000 -0.00196 -0.00213 2.87380 R20 2.02487 0.00030 0.00000 0.00332 0.00332 2.02819 R21 2.03890 -0.00019 0.00000 0.00101 0.00101 2.03991 R22 2.04855 0.00020 0.00000 0.00192 0.00192 2.05047 R23 2.95712 -0.00325 0.00000 -0.01385 -0.01438 2.94275 R24 2.03903 -0.00021 0.00000 0.00085 0.00085 2.03987 R25 2.04827 0.00020 0.00000 0.00199 0.00199 2.05026 A1 1.83794 -0.00022 0.00000 0.01003 0.00650 1.84444 A2 2.13192 0.00092 0.00000 0.00617 0.00733 2.13925 A3 2.31324 -0.00063 0.00000 -0.01558 -0.01448 2.29876 A4 1.87941 0.00106 0.00000 0.03190 0.02765 1.90706 A5 1.83931 -0.00020 0.00000 0.01004 0.00640 1.84571 A6 2.13410 0.00095 0.00000 0.00652 0.00766 2.14175 A7 2.30963 -0.00065 0.00000 -0.01564 -0.01455 2.29507 A8 1.87163 0.00216 0.00000 0.01602 0.01475 1.88638 A9 2.20800 -0.00616 0.00000 -0.07295 -0.07613 2.13186 A10 1.71190 -0.00047 0.00000 -0.01324 -0.01434 1.69756 A11 2.06061 0.00585 0.00000 0.09502 0.09674 2.15735 A12 1.83928 0.00190 0.00000 0.02694 0.02743 1.86671 A13 1.67516 -0.00455 0.00000 -0.07769 -0.08056 1.59460 A14 1.87420 0.00213 0.00000 0.01484 0.01350 1.88770 A15 2.20724 -0.00608 0.00000 -0.07025 -0.07282 2.13441 A16 1.70377 -0.00007 0.00000 -0.00637 -0.00713 1.69663 A17 2.06468 0.00584 0.00000 0.09360 0.09472 2.15941 A18 1.85793 0.00069 0.00000 0.01045 0.01089 1.86882 A19 1.65700 -0.00420 0.00000 -0.07317 -0.07474 1.58226 A20 2.05798 0.00311 0.00000 0.03119 0.03108 2.08906 A21 2.10013 0.00001 0.00000 -0.00269 -0.00442 2.09571 A22 2.12275 -0.00334 0.00000 -0.03427 -0.03583 2.08692 A23 1.63742 -0.00200 0.00000 -0.02641 -0.02727 1.61016 A24 1.77826 -0.00081 0.00000 -0.02136 -0.02054 1.75772 A25 1.69842 -0.00069 0.00000 -0.00957 -0.01043 1.68798 A26 2.05890 0.00375 0.00000 0.03515 0.03473 2.09363 A27 2.14335 -0.00418 0.00000 -0.04109 -0.04143 2.10192 A28 1.99138 0.00191 0.00000 0.03046 0.02991 2.02129 A29 1.65763 -0.00242 0.00000 -0.03459 -0.03573 1.62190 A30 1.74017 0.00021 0.00000 -0.00292 -0.00223 1.73794 A31 1.71480 -0.00103 0.00000 -0.01458 -0.01573 1.69907 A32 2.05779 0.00371 0.00000 0.03521 0.03498 2.09277 A33 2.14457 -0.00415 0.00000 -0.04217 -0.04276 2.10181 A34 1.99089 0.00191 0.00000 0.03046 0.03005 2.02094 A35 2.05530 0.00316 0.00000 0.03268 0.03281 2.08811 A36 2.12371 -0.00337 0.00000 -0.03511 -0.03672 2.08699 A37 2.10128 -0.00003 0.00000 -0.00392 -0.00577 2.09551 A38 1.91400 0.00121 0.00000 0.01209 0.01224 1.92624 A39 1.82975 0.00050 0.00000 0.01445 0.01428 1.84403 A40 1.95145 0.00189 0.00000 0.02129 0.02154 1.97299 A41 1.87845 -0.00058 0.00000 -0.01831 -0.01859 1.85986 A42 1.97981 -0.00217 0.00000 -0.02395 -0.02449 1.95532 A43 1.90282 -0.00075 0.00000 -0.00432 -0.00461 1.89821 A44 1.95111 0.00184 0.00000 0.02187 0.02220 1.97331 A45 1.91697 0.00128 0.00000 0.01146 0.01152 1.92849 A46 1.82819 0.00049 0.00000 0.01532 0.01520 1.84339 A47 1.97871 -0.00218 0.00000 -0.02384 -0.02434 1.95436 A48 1.90420 -0.00074 0.00000 -0.00527 -0.00566 1.89854 A49 1.87700 -0.00060 0.00000 -0.01829 -0.01857 1.85843 D1 0.45589 -0.00923 0.00000 -0.14999 -0.15152 0.30437 D2 -2.69748 -0.00370 0.00000 -0.10194 -0.10293 -2.80041 D3 -0.27856 0.00529 0.00000 0.09016 0.09085 -0.18771 D4 2.30640 0.01121 0.00000 0.19656 0.19299 2.49939 D5 -2.19763 0.00402 0.00000 0.07751 0.07838 -2.11925 D6 2.87657 -0.00109 0.00000 0.03470 0.03576 2.91232 D7 -0.82166 0.00483 0.00000 0.14110 0.13789 -0.68377 D8 0.95750 -0.00236 0.00000 0.02205 0.02329 0.98078 D9 -0.45317 0.00928 0.00000 0.15110 0.15264 -0.30053 D10 2.70499 0.00376 0.00000 0.10057 0.10147 2.80646 D11 0.27100 -0.00542 0.00000 -0.09314 -0.09389 0.17711 D12 -2.30169 -0.01123 0.00000 -0.19922 -0.19566 -2.49735 D13 2.17240 -0.00300 0.00000 -0.06497 -0.06600 2.10640 D14 -2.88953 0.00090 0.00000 -0.03500 -0.03607 -2.92560 D15 0.82096 -0.00491 0.00000 -0.14108 -0.13783 0.68312 D16 -0.98814 0.00333 0.00000 -0.00683 -0.00818 -0.99632 D17 0.00480 0.00009 0.00000 0.00181 0.00185 0.00665 D18 -2.63322 -0.00095 0.00000 -0.03603 -0.03921 -2.67243 D19 1.81518 0.00110 0.00000 0.00448 0.00351 1.81869 D20 2.63352 0.00088 0.00000 0.03630 0.03919 2.67271 D21 -0.00450 -0.00016 0.00000 -0.00154 -0.00187 -0.00637 D22 -1.83929 0.00189 0.00000 0.03897 0.04085 -1.79843 D23 -1.80639 -0.00091 0.00000 0.00029 0.00134 -1.80505 D24 1.83878 -0.00195 0.00000 -0.03755 -0.03972 1.79906 D25 0.00399 0.00010 0.00000 0.00296 0.00300 0.00699 D26 -2.97019 0.00021 0.00000 0.00692 0.00806 -2.96213 D27 1.22845 -0.00307 0.00000 -0.02040 -0.01912 1.20933 D28 -0.80117 -0.00485 0.00000 -0.04765 -0.04581 -0.84698 D29 -1.04236 0.00284 0.00000 0.02629 0.02568 -1.01668 D30 -3.12691 -0.00044 0.00000 -0.00103 -0.00149 -3.12840 D31 1.12666 -0.00222 0.00000 -0.02828 -0.02819 1.09848 D32 1.07462 0.00793 0.00000 0.10647 0.10570 1.18032 D33 -1.00993 0.00465 0.00000 0.07915 0.07852 -0.93141 D34 -3.03954 0.00287 0.00000 0.05189 0.05183 -2.98771 D35 2.96393 -0.00044 0.00000 -0.01267 -0.01380 2.95013 D36 -1.23139 0.00274 0.00000 0.01231 0.01134 -1.22005 D37 0.80356 0.00434 0.00000 0.03617 0.03472 0.83828 D38 1.03150 -0.00288 0.00000 -0.02893 -0.02843 1.00306 D39 3.11937 0.00029 0.00000 -0.00394 -0.00330 3.11607 D40 -1.12886 0.00190 0.00000 0.01991 0.02008 -1.10878 D41 -1.08808 -0.00772 0.00000 -0.10377 -0.10376 -1.19183 D42 0.99979 -0.00454 0.00000 -0.07879 -0.07862 0.92117 D43 3.03475 -0.00293 0.00000 -0.05494 -0.05524 2.97951 D44 -1.19711 0.00063 0.00000 0.00591 0.00546 -1.19165 D45 -3.04043 0.00189 0.00000 0.03793 0.03834 -3.00209 D46 0.56971 -0.00237 0.00000 -0.03140 -0.03105 0.53866 D47 1.87238 -0.00279 0.00000 -0.08462 -0.08546 1.78693 D48 0.02907 -0.00153 0.00000 -0.05259 -0.05257 -0.02350 D49 -2.64398 -0.00579 0.00000 -0.12192 -0.12197 -2.76595 D50 0.00434 0.00004 0.00000 0.00043 0.00051 0.00485 D51 3.06464 -0.00335 0.00000 -0.08899 -0.08771 2.97694 D52 -3.06417 0.00335 0.00000 0.09076 0.08961 -2.97456 D53 -0.00387 -0.00003 0.00000 0.00135 0.00140 -0.00247 D54 -1.02104 -0.00067 0.00000 -0.00827 -0.00834 -1.02938 D55 -3.03337 -0.00082 0.00000 -0.00018 -0.00003 -3.03340 D56 1.19062 -0.00118 0.00000 -0.01452 -0.01476 1.17587 D57 -2.75513 0.00321 0.00000 0.03993 0.03959 -2.71554 D58 1.51572 0.00307 0.00000 0.04803 0.04790 1.56362 D59 -0.54347 0.00270 0.00000 0.03368 0.03317 -0.51029 D60 0.83864 -0.00142 0.00000 -0.02906 -0.02923 0.80941 D61 -1.17369 -0.00157 0.00000 -0.02096 -0.02092 -1.19462 D62 3.05031 -0.00193 0.00000 -0.03531 -0.03565 3.01465 D63 1.22581 -0.00153 0.00000 -0.01945 -0.01866 1.20715 D64 -1.83559 0.00198 0.00000 0.07032 0.07148 -1.76410 D65 3.03646 -0.00184 0.00000 -0.03469 -0.03507 3.00139 D66 -0.02494 0.00166 0.00000 0.05507 0.05508 0.03014 D67 -0.57478 0.00238 0.00000 0.03207 0.03158 -0.54320 D68 2.64701 0.00588 0.00000 0.12184 0.12173 2.76874 D69 -1.22990 0.00200 0.00000 0.02853 0.02853 -1.20137 D70 0.98234 0.00149 0.00000 0.02245 0.02230 1.00464 D71 2.99355 0.00164 0.00000 0.01455 0.01418 3.00773 D72 0.54027 -0.00283 0.00000 -0.03555 -0.03495 0.50532 D73 2.75251 -0.00333 0.00000 -0.04164 -0.04118 2.71134 D74 -1.51946 -0.00318 0.00000 -0.04953 -0.04930 -1.56876 D75 -3.05474 0.00176 0.00000 0.03101 0.03131 -3.02343 D76 -0.84250 0.00126 0.00000 0.02492 0.02508 -0.81742 D77 1.16871 0.00141 0.00000 0.01703 0.01696 1.18567 D78 0.00374 0.00009 0.00000 0.00080 0.00076 0.00450 D79 -2.17457 -0.00139 0.00000 -0.01342 -0.01310 -2.18768 D80 2.01746 0.00130 0.00000 0.02883 0.02889 2.04635 D81 2.17921 0.00152 0.00000 0.01533 0.01495 2.19416 D82 0.00090 0.00005 0.00000 0.00111 0.00109 0.00199 D83 -2.09026 0.00273 0.00000 0.04336 0.04309 -2.04717 D84 -2.01124 -0.00114 0.00000 -0.02639 -0.02651 -2.03775 D85 2.09363 -0.00262 0.00000 -0.04061 -0.04037 2.05327 D86 0.00248 0.00007 0.00000 0.00164 0.00163 0.00410 Item Value Threshold Converged? Maximum Force 0.011233 0.000450 NO RMS Force 0.003217 0.000300 NO Maximum Displacement 0.195688 0.001800 NO RMS Displacement 0.052321 0.001200 NO Predicted change in Energy=-1.683662D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.647062 -1.122442 -0.333637 2 8 0 2.386762 0.032325 -0.019290 3 6 0 1.622481 1.170270 -0.326507 4 6 0 0.541197 0.697770 -1.236165 5 6 0 0.560380 -0.668632 -1.243931 6 1 0 0.187485 1.286641 -2.049237 7 1 0 0.218569 -1.259739 -2.060261 8 8 0 1.853314 2.243545 0.133357 9 8 0 1.900517 -2.190647 0.126203 10 6 0 -2.169738 -0.721665 -0.684698 11 6 0 -1.267676 -1.399626 0.086321 12 6 0 -1.273382 1.348359 0.097457 13 6 0 -2.174820 0.673349 -0.677069 14 1 0 -2.767506 -1.249615 -1.402970 15 1 0 -1.172355 -2.463703 -0.011320 16 1 0 -1.185696 2.414117 0.010570 17 1 0 -2.774639 1.204823 -1.390979 18 6 0 -0.779458 -0.809055 1.399235 19 1 0 0.186890 -1.214969 1.657437 20 1 0 -1.474458 -1.160479 2.154770 21 6 0 -0.779282 0.748171 1.404484 22 1 0 0.188029 1.151156 1.663585 23 1 0 -1.470943 1.094944 2.165056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406932 0.000000 3 C 2.292856 1.404787 0.000000 4 C 2.313151 2.308617 1.489936 0.000000 5 C 1.488441 2.307978 2.313285 1.366559 0.000000 6 H 3.298080 3.245122 2.245118 1.064409 2.147245 7 H 2.245145 3.245929 3.298760 2.148271 1.064254 8 O 3.404482 2.279772 1.190243 2.446765 3.471221 9 O 1.190275 2.280178 3.402649 3.470843 2.447399 10 C 3.853808 4.666151 4.253075 3.109354 2.787310 11 C 2.957853 3.926392 3.889447 3.069211 2.376070 12 C 3.849636 3.891302 2.932147 2.344037 3.038134 13 C 4.236696 4.653129 3.845688 2.773072 3.098961 14 H 4.544014 5.488572 5.127046 3.842870 3.381961 15 H 3.138786 4.347129 4.595238 3.798870 2.782800 16 H 4.544254 4.293749 3.089762 2.735389 3.758443 17 H 5.107404 5.467755 4.524263 3.357951 3.828029 18 C 2.998176 3.570026 3.558823 3.310587 2.966683 19 H 2.470838 3.034237 3.418526 3.486694 2.975888 20 H 3.992180 4.588936 4.602191 4.360549 3.991696 21 C 3.522415 3.544489 2.990479 2.952834 3.288788 22 H 3.359602 2.986349 2.453260 2.956152 3.450206 23 H 4.569707 4.558773 3.972761 3.971745 4.342541 6 7 8 9 10 6 H 0.000000 7 H 2.546593 0.000000 8 O 2.907640 4.444924 0.000000 9 O 4.445059 2.911385 4.434450 0.000000 10 C 3.384045 2.808151 5.064250 4.402550 0.000000 11 C 3.727483 2.614634 4.797445 3.265692 1.366682 12 C 2.597353 3.699168 3.252518 4.753843 2.387513 13 C 2.799903 3.373183 4.398655 5.045402 1.395044 14 H 3.947433 3.057578 5.992866 5.001435 1.073300 15 H 4.479660 2.753609 5.597659 3.088043 2.117288 16 H 2.720227 4.444943 3.046268 5.544541 3.359295 17 H 3.035486 3.934629 4.982017 5.973955 2.139180 18 C 4.149564 3.628676 4.225198 3.272869 2.506650 19 H 4.471855 3.718103 4.130509 2.496626 3.358965 20 H 5.140440 4.543422 5.171804 4.070231 2.956104 21 C 3.626676 4.126969 3.283667 4.177556 2.908345 22 H 3.715294 4.436258 2.511591 4.057562 3.818502 23 H 4.532924 5.123699 4.061744 5.130182 3.451012 11 12 13 14 15 11 C 0.000000 12 C 2.748013 0.000000 13 C 2.388074 1.366792 0.000000 14 H 2.118958 3.351590 2.139159 0.000000 15 H 1.072791 3.814951 3.359948 2.440329 0.000000 16 H 3.815375 1.072883 2.116952 4.233574 4.877887 17 H 3.352090 2.118919 1.073273 2.454478 4.234248 18 C 1.520156 2.567688 2.907851 3.463926 2.209501 19 H 2.149014 3.337151 3.820122 4.253910 2.488299 20 H 2.092469 3.250728 3.445685 3.786480 2.545899 21 C 2.566927 1.520750 2.507187 3.978189 3.532017 22 H 3.333665 2.151132 3.360062 4.889034 4.209888 23 H 3.253511 2.092418 2.958185 4.461933 4.182073 16 17 18 19 20 16 H 0.000000 17 H 2.439564 0.000000 18 C 3.533024 3.977656 0.000000 19 H 4.215024 4.890694 1.079473 0.000000 20 H 4.178362 4.456171 1.085061 1.735046 0.000000 21 C 2.209874 3.464765 1.557235 2.202587 2.165443 22 H 2.492920 4.255660 2.201894 2.366133 2.889426 23 H 2.542320 3.789074 2.165605 2.888215 2.255450 21 22 23 21 C 0.000000 22 H 1.079454 0.000000 23 H 1.084950 1.734018 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467280 1.163713 -0.217610 2 8 0 -2.228196 0.031406 0.126405 3 6 0 -1.507736 -1.128738 -0.202880 4 6 0 -0.445656 -0.689786 -1.151151 5 6 0 -0.426196 0.676581 -1.163287 6 1 0 -0.137276 -1.290716 -1.973800 7 1 0 -0.096232 1.255474 -1.993133 8 8 0 -1.752928 -2.193734 0.268653 9 8 0 -1.674117 2.239962 0.246783 10 6 0 2.322085 0.653089 -0.699075 11 6 0 1.466983 1.358628 0.100196 12 6 0 1.394852 -1.388357 0.121263 13 6 0 2.287719 -0.741474 -0.686481 14 1 0 2.909355 1.161802 -1.439546 15 1 0 1.398658 2.424727 0.001989 16 1 0 1.273903 -2.451405 0.041394 17 1 0 2.847034 -1.291796 -1.418757 18 6 0 1.008005 0.785795 1.431389 19 1 0 0.063144 1.219852 1.721381 20 1 0 1.738524 1.119255 2.161117 21 6 0 0.963687 -0.770770 1.442385 22 1 0 -0.005129 -1.145249 1.736292 23 1 0 1.671172 -1.135111 2.179837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2041019 0.8697608 0.6722864 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.3322148141 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.001531 0.005461 -0.003426 Ang= -0.76 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.594346676 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0021 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 0.000331525 0.005217398 -0.006215794 2 8 -0.010224691 -0.000207735 0.016158282 3 6 0.000449727 -0.004649650 -0.006401511 4 6 0.005993507 -0.014217845 -0.006447935 5 6 0.005871414 0.013012375 -0.006163775 6 1 -0.002667784 0.005591682 0.006109277 7 1 -0.002629603 -0.005709655 0.006164289 8 8 0.004274144 0.000115880 -0.003469135 9 8 0.004375531 -0.000098219 -0.003631305 10 6 0.003749602 -0.017756150 0.008276144 11 6 -0.011543101 0.004668973 -0.001800846 12 6 -0.011441215 -0.003393336 -0.001430641 13 6 0.003482945 0.017467371 0.008275666 14 1 0.002488587 0.000100923 -0.002066294 15 1 0.001949049 -0.000494205 -0.001336420 16 1 0.001680058 0.000573706 -0.000961693 17 1 0.002288364 -0.000055604 -0.001911995 18 6 0.001134193 -0.001056897 -0.003294440 19 1 -0.000750873 -0.000069988 0.001177578 20 1 0.000515959 0.000032269 0.000481491 21 6 0.000967747 0.000913463 -0.003213537 22 1 -0.000795541 0.000158836 0.001189630 23 1 0.000500454 -0.000143592 0.000512961 ------------------------------------------------------------------- Cartesian Forces: Max 0.017756150 RMS 0.005870285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013176617 RMS 0.002274744 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14658 0.00296 0.00403 0.00469 0.00741 Eigenvalues --- 0.00954 0.01021 0.01135 0.01697 0.02337 Eigenvalues --- 0.02647 0.02699 0.03220 0.03304 0.03491 Eigenvalues --- 0.04215 0.04448 0.04864 0.05164 0.06670 Eigenvalues --- 0.06905 0.07044 0.07359 0.07656 0.08381 Eigenvalues --- 0.08443 0.09200 0.09380 0.10670 0.10783 Eigenvalues --- 0.11804 0.12446 0.13398 0.14526 0.15722 Eigenvalues --- 0.15794 0.20100 0.20796 0.21627 0.24259 Eigenvalues --- 0.24767 0.24974 0.25474 0.26281 0.28435 Eigenvalues --- 0.29380 0.30319 0.30681 0.34058 0.35605 Eigenvalues --- 0.35613 0.35824 0.35825 0.35885 0.35945 Eigenvalues --- 0.36020 0.36051 0.37070 0.37079 0.57391 Eigenvalues --- 0.58425 1.10342 1.115751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 R13 R7 R12 1 0.54596 0.53513 0.30181 -0.21478 -0.18474 R17 D49 D68 D4 D7 1 -0.18405 -0.11097 0.10924 0.10894 0.10884 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.09061 -0.01677 0.01719 -0.14658 2 R2 -0.00640 0.00346 0.00025 0.00296 3 R3 0.00017 -0.01275 -0.00004 0.00403 4 R4 0.08978 -0.01804 -0.00016 0.00469 5 R5 -0.00658 0.00422 -0.00427 0.00741 6 R6 0.00016 -0.01302 -0.00051 0.00954 7 R7 -0.04416 -0.21478 -0.00050 0.01021 8 R8 -0.00316 -0.00545 0.00868 0.01135 9 R9 -0.28697 0.53513 0.00123 0.01697 10 R10 -0.00320 -0.00582 -0.00001 0.02337 11 R11 -0.30439 0.54596 0.00295 0.02647 12 R12 -0.02309 -0.18474 0.00051 0.02699 13 R13 -0.28249 0.30181 -0.00045 0.03220 14 R14 0.00039 0.00153 -0.00073 0.03304 15 R15 -0.00134 0.00296 0.00820 0.03491 16 R16 -0.03651 -0.00901 0.00218 0.04215 17 R17 -0.02220 -0.18405 0.00243 0.04448 18 R18 -0.00132 0.00252 0.00006 0.04864 19 R19 -0.03542 -0.00796 -0.00051 0.05164 20 R20 0.00038 0.00160 -0.00114 0.06670 21 R21 -0.00072 -0.00045 0.00035 0.06905 22 R22 0.00070 -0.00081 0.00271 0.07044 23 R23 -0.10056 0.02375 0.00020 0.07359 24 R24 -0.00073 -0.00043 -0.00015 0.07656 25 R25 0.00068 -0.00064 0.00008 0.08381 26 A1 -0.06903 0.02264 0.00011 0.08443 27 A2 0.06398 -0.04510 0.00345 0.09200 28 A3 -0.00037 0.02250 0.00231 0.09380 29 A4 0.09871 -0.07046 -0.00036 0.10670 30 A5 -0.06956 0.02166 -0.00002 0.10783 31 A6 0.06471 -0.04411 0.00090 0.11804 32 A7 -0.00025 0.02243 0.00072 0.12446 33 A8 0.06510 0.01488 0.00003 0.13398 34 A9 -0.17441 0.00449 0.00009 0.14526 35 A10 0.01322 -0.05545 -0.00018 0.15722 36 A11 0.09105 0.03143 -0.00135 0.15794 37 A12 0.04367 -0.00705 -0.00006 0.20100 38 A13 -0.03510 -0.04240 -0.00060 0.20796 39 A14 0.06466 0.01341 0.00391 0.21627 40 A15 -0.17149 0.00522 0.00630 0.24259 41 A16 0.02069 -0.05631 -0.00003 0.24767 42 A17 0.08991 0.03030 0.00004 0.24974 43 A18 0.02214 -0.00117 -0.00188 0.25474 44 A19 -0.02423 -0.04573 0.00534 0.26281 45 A20 0.08158 -0.01118 0.00017 0.28435 46 A21 -0.01357 0.00794 -0.00007 0.29380 47 A22 -0.07410 0.00097 0.00085 0.30319 48 A23 0.00003 -0.03176 -0.01279 0.30681 49 A24 0.01501 -0.00997 -0.00161 0.34058 50 A25 0.00490 -0.04890 -0.00001 0.35605 51 A26 0.09043 -0.00470 -0.00058 0.35613 52 A27 -0.14066 0.04621 0.00002 0.35824 53 A28 0.03981 -0.00572 0.00005 0.35825 54 A29 -0.00766 -0.02714 -0.00005 0.35885 55 A30 0.03361 -0.01990 -0.00073 0.35945 56 A31 -0.00212 -0.04616 0.00002 0.36020 57 A32 0.09100 -0.00422 0.00137 0.36051 58 A33 -0.14233 0.04521 0.00001 0.37070 59 A34 0.04041 -0.00421 -0.00018 0.37079 60 A35 0.08233 -0.01223 -0.00049 0.57391 61 A36 -0.07438 0.00087 -0.00783 0.58425 62 A37 -0.01444 0.00868 0.00001 1.10342 63 A38 0.02462 0.01110 -0.00085 1.11575 64 A39 0.01231 -0.01655 0.000001000.00000 65 A40 0.03570 0.00933 0.000001000.00000 66 A41 -0.00279 -0.00078 0.000001000.00000 67 A42 -0.05250 0.00318 0.000001000.00000 68 A43 -0.01654 -0.00856 0.000001000.00000 69 A44 0.03679 0.00944 0.000001000.00000 70 A45 0.02412 0.01028 0.000001000.00000 71 A46 0.01233 -0.01559 0.000001000.00000 72 A47 -0.05269 0.00333 0.000001000.00000 73 A48 -0.01705 -0.00851 0.000001000.00000 74 A49 -0.00283 -0.00124 0.000001000.00000 75 D1 -0.25065 -0.01361 0.000001000.00000 76 D2 -0.11490 -0.01532 0.000001000.00000 77 D3 0.15651 -0.00149 0.000001000.00000 78 D4 0.15514 0.10894 0.000001000.00000 79 D5 0.10753 0.01873 0.000001000.00000 80 D6 0.00495 -0.00159 0.000001000.00000 81 D7 0.00358 0.10884 0.000001000.00000 82 D8 -0.04403 0.01863 0.000001000.00000 83 D9 0.25101 0.01309 0.000001000.00000 84 D10 0.11438 0.01324 0.000001000.00000 85 D11 -0.15788 0.00275 0.000001000.00000 86 D12 -0.15632 -0.10873 0.000001000.00000 87 D13 -0.08852 -0.02303 0.000001000.00000 88 D14 -0.00599 0.00444 0.000001000.00000 89 D15 -0.00442 -0.10704 0.000001000.00000 90 D16 0.06338 -0.02133 0.000001000.00000 91 D17 0.00120 -0.00092 0.000001000.00000 92 D18 0.08656 -0.10516 0.000001000.00000 93 D19 0.05930 -0.05941 0.000001000.00000 94 D20 -0.08799 0.10359 0.000001000.00000 95 D21 -0.00264 -0.00065 0.000001000.00000 96 D22 -0.02990 0.04510 0.000001000.00000 97 D23 -0.05726 0.05840 0.000001000.00000 98 D24 0.02810 -0.04584 0.000001000.00000 99 D25 0.00084 -0.00009 0.000001000.00000 100 D26 0.00885 -0.01862 0.000001000.00000 101 D27 -0.08827 -0.00491 0.000001000.00000 102 D28 -0.13768 0.01609 0.000001000.00000 103 D29 0.09514 -0.02536 0.000001000.00000 104 D30 -0.00197 -0.01165 0.000001000.00000 105 D31 -0.05139 0.00936 0.000001000.00000 106 D32 0.19011 -0.01001 0.000001000.00000 107 D33 0.09299 0.00370 0.000001000.00000 108 D34 0.04358 0.02470 0.000001000.00000 109 D35 -0.01093 0.01754 0.000001000.00000 110 D36 0.08464 0.00335 0.000001000.00000 111 D37 0.13107 -0.01847 0.000001000.00000 112 D38 -0.09416 0.02481 0.000001000.00000 113 D39 0.00141 0.01061 0.000001000.00000 114 D40 0.04784 -0.01121 0.000001000.00000 115 D41 -0.18641 0.01028 0.000001000.00000 116 D42 -0.09084 -0.00392 0.000001000.00000 117 D43 -0.04441 -0.02574 0.000001000.00000 118 D44 0.05004 -0.02513 0.000001000.00000 119 D45 0.01608 0.00652 0.000001000.00000 120 D46 0.03687 -0.09510 0.000001000.00000 121 D47 0.00020 -0.04099 0.000001000.00000 122 D48 -0.03376 -0.00935 0.000001000.00000 123 D49 -0.01297 -0.11097 0.000001000.00000 124 D50 0.00125 0.00245 0.000001000.00000 125 D51 -0.04364 -0.01464 0.000001000.00000 126 D52 0.04524 0.01757 0.000001000.00000 127 D53 0.00035 0.00048 0.000001000.00000 128 D54 -0.01783 0.00324 0.000001000.00000 129 D55 -0.03302 0.00774 0.000001000.00000 130 D56 -0.04050 0.02360 0.000001000.00000 131 D57 0.00542 0.06151 0.000001000.00000 132 D58 -0.00977 0.06600 0.000001000.00000 133 D59 -0.01725 0.08187 0.000001000.00000 134 D60 0.01205 -0.03568 0.000001000.00000 135 D61 -0.00314 -0.03119 0.000001000.00000 136 D62 -0.01063 -0.01532 0.000001000.00000 137 D63 -0.06729 0.02797 0.000001000.00000 138 D64 -0.01635 0.04593 0.000001000.00000 139 D65 -0.01597 -0.01237 0.000001000.00000 140 D66 0.03497 0.00559 0.000001000.00000 141 D67 -0.03760 0.09128 0.000001000.00000 142 D68 0.01334 0.10924 0.000001000.00000 143 D69 0.05722 -0.02828 0.000001000.00000 144 D70 0.03482 -0.00821 0.000001000.00000 145 D71 0.04976 -0.01315 0.000001000.00000 146 D72 0.01695 -0.07893 0.000001000.00000 147 D73 -0.00546 -0.05886 0.000001000.00000 148 D74 0.00949 -0.06380 0.000001000.00000 149 D75 0.00964 0.02004 0.000001000.00000 150 D76 -0.01276 0.04011 0.000001000.00000 151 D77 0.00218 0.03517 0.000001000.00000 152 D78 0.00010 -0.00094 0.000001000.00000 153 D79 -0.01913 -0.02509 0.000001000.00000 154 D80 0.02632 -0.02017 0.000001000.00000 155 D81 0.01933 0.02407 0.000001000.00000 156 D82 0.00010 -0.00008 0.000001000.00000 157 D83 0.04554 0.00484 0.000001000.00000 158 D84 -0.02576 0.01958 0.000001000.00000 159 D85 -0.04499 -0.00457 0.000001000.00000 160 D86 0.00045 0.00035 0.000001000.00000 RFO step: Lambda0=1.988791369D-03 Lambda=-8.39827572D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04416936 RMS(Int)= 0.00148273 Iteration 2 RMS(Cart)= 0.00173815 RMS(Int)= 0.00058084 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00058083 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65872 -0.00513 0.00000 -0.00847 -0.00851 2.65020 R2 2.81275 -0.00133 0.00000 -0.00875 -0.00868 2.80406 R3 2.24929 -0.00038 0.00000 0.00345 0.00345 2.25274 R4 2.65466 -0.00507 0.00000 -0.00824 -0.00834 2.64632 R5 2.81557 -0.00126 0.00000 -0.00903 -0.00904 2.80653 R6 2.24923 -0.00041 0.00000 0.00360 0.00360 2.25283 R7 2.58242 -0.00665 0.00000 0.03116 0.03129 2.61371 R8 2.01144 -0.00069 0.00000 -0.00193 -0.00193 2.00951 R9 4.42959 0.00402 0.00000 -0.16404 -0.16405 4.26554 R10 2.01115 -0.00071 0.00000 -0.00187 -0.00187 2.00928 R11 4.49012 0.00324 0.00000 -0.18164 -0.18160 4.30852 R12 2.58265 -0.00985 0.00000 0.01043 0.01069 2.59335 R13 2.63625 0.01318 0.00000 -0.01313 -0.01267 2.62358 R14 2.02824 -0.00005 0.00000 0.00040 0.00040 2.02864 R15 2.02728 0.00079 0.00000 0.00041 0.00041 2.02769 R16 2.87268 -0.00117 0.00000 -0.00304 -0.00322 2.86946 R17 2.58286 -0.00950 0.00000 0.01211 0.01230 2.59516 R18 2.02746 0.00079 0.00000 0.00043 0.00043 2.02788 R19 2.87380 -0.00118 0.00000 -0.00266 -0.00287 2.87093 R20 2.02819 -0.00003 0.00000 0.00054 0.00054 2.02873 R21 2.03991 -0.00036 0.00000 -0.00060 -0.00060 2.03931 R22 2.05047 -0.00001 0.00000 0.00060 0.00060 2.05107 R23 2.94275 0.00082 0.00000 0.00184 0.00134 2.94409 R24 2.03987 -0.00037 0.00000 -0.00067 -0.00067 2.03920 R25 2.05026 -0.00001 0.00000 0.00059 0.00059 2.05084 A1 1.84444 0.00258 0.00000 0.01254 0.01005 1.85449 A2 2.13925 -0.00310 0.00000 0.00093 0.00213 2.14137 A3 2.29876 0.00046 0.00000 -0.01286 -0.01169 2.28707 A4 1.90706 -0.00175 0.00000 0.02397 0.02043 1.92749 A5 1.84571 0.00248 0.00000 0.01231 0.00972 1.85543 A6 2.14175 -0.00309 0.00000 0.00056 0.00182 2.14357 A7 2.29507 0.00056 0.00000 -0.01234 -0.01111 2.28397 A8 1.88638 -0.00063 0.00000 -0.00016 -0.00130 1.88509 A9 2.13186 -0.00166 0.00000 -0.02960 -0.02943 2.10243 A10 1.69756 0.00050 0.00000 0.00586 0.00607 1.70363 A11 2.15735 0.00277 0.00000 0.04328 0.04385 2.20121 A12 1.86671 0.00089 0.00000 0.01030 0.01032 1.87704 A13 1.59460 -0.00235 0.00000 -0.04359 -0.04387 1.55073 A14 1.88770 -0.00070 0.00000 -0.00075 -0.00188 1.88582 A15 2.13441 -0.00160 0.00000 -0.02824 -0.02800 2.10641 A16 1.69663 0.00075 0.00000 0.01072 0.01098 1.70761 A17 2.15941 0.00279 0.00000 0.04345 0.04385 2.20326 A18 1.86882 0.00052 0.00000 0.00142 0.00152 1.87034 A19 1.58226 -0.00225 0.00000 -0.04221 -0.04226 1.54000 A20 2.08906 -0.00046 0.00000 -0.00436 -0.00477 2.08429 A21 2.09571 -0.00020 0.00000 -0.00678 -0.00804 2.08766 A22 2.08692 0.00042 0.00000 -0.00051 -0.00183 2.08509 A23 1.61016 -0.00060 0.00000 0.00855 0.00845 1.61861 A24 1.75772 -0.00060 0.00000 -0.03363 -0.03361 1.72411 A25 1.68798 0.00009 0.00000 0.01925 0.01944 1.70743 A26 2.09363 0.00023 0.00000 0.00207 0.00209 2.09572 A27 2.10192 0.00025 0.00000 -0.00628 -0.00626 2.09567 A28 2.02129 -0.00003 0.00000 0.00615 0.00610 2.02739 A29 1.62190 -0.00092 0.00000 0.00044 0.00028 1.62218 A30 1.73794 -0.00007 0.00000 -0.01736 -0.01734 1.72060 A31 1.69907 -0.00008 0.00000 0.01580 0.01600 1.71507 A32 2.09277 0.00026 0.00000 0.00200 0.00203 2.09481 A33 2.10181 0.00021 0.00000 -0.00666 -0.00655 2.09526 A34 2.02094 -0.00004 0.00000 0.00494 0.00481 2.02575 A35 2.08811 -0.00049 0.00000 -0.00377 -0.00419 2.08393 A36 2.08699 0.00041 0.00000 -0.00091 -0.00214 2.08486 A37 2.09551 -0.00017 0.00000 -0.00714 -0.00831 2.08721 A38 1.92624 0.00038 0.00000 0.00103 0.00104 1.92728 A39 1.84403 0.00011 0.00000 0.00996 0.00998 1.85401 A40 1.97299 0.00035 0.00000 -0.00368 -0.00377 1.96922 A41 1.85986 -0.00043 0.00000 -0.00863 -0.00864 1.85122 A42 1.95532 -0.00063 0.00000 -0.00242 -0.00244 1.95288 A43 1.89821 0.00021 0.00000 0.00422 0.00429 1.90250 A44 1.97331 0.00024 0.00000 -0.00383 -0.00396 1.96934 A45 1.92849 0.00043 0.00000 0.00100 0.00104 1.92952 A46 1.84339 0.00015 0.00000 0.01014 0.01016 1.85355 A47 1.95436 -0.00060 0.00000 -0.00256 -0.00257 1.95179 A48 1.89854 0.00024 0.00000 0.00411 0.00419 1.90273 A49 1.85843 -0.00045 0.00000 -0.00832 -0.00834 1.85010 D1 0.30437 -0.00565 0.00000 -0.13188 -0.13257 0.17179 D2 -2.80041 -0.00422 0.00000 -0.14674 -0.14776 -2.94816 D3 -0.18771 0.00315 0.00000 0.07900 0.07873 -0.10898 D4 2.49939 0.00498 0.00000 0.12228 0.12137 2.62076 D5 -2.11925 0.00247 0.00000 0.07340 0.07319 -2.04606 D6 2.91232 0.00144 0.00000 0.09628 0.09616 3.00848 D7 -0.68377 0.00327 0.00000 0.13955 0.13879 -0.54498 D8 0.98078 0.00076 0.00000 0.09067 0.09061 1.07140 D9 -0.30053 0.00566 0.00000 0.13385 0.13456 -0.16597 D10 2.80646 0.00422 0.00000 0.14791 0.14889 2.95535 D11 0.17711 -0.00316 0.00000 -0.08437 -0.08408 0.09303 D12 -2.49735 -0.00498 0.00000 -0.12516 -0.12433 -2.62167 D13 2.10640 -0.00216 0.00000 -0.07093 -0.07081 2.03559 D14 -2.92560 -0.00144 0.00000 -0.10061 -0.10043 -3.02603 D15 0.68312 -0.00326 0.00000 -0.14139 -0.14068 0.54245 D16 -0.99632 -0.00044 0.00000 -0.08717 -0.08716 -1.08347 D17 0.00665 -0.00002 0.00000 0.00317 0.00316 0.00981 D18 -2.67243 -0.00045 0.00000 -0.01763 -0.01839 -2.69082 D19 1.81869 0.00077 0.00000 0.01551 0.01540 1.83409 D20 2.67271 0.00035 0.00000 0.02042 0.02107 2.69378 D21 -0.00637 -0.00009 0.00000 -0.00038 -0.00048 -0.00685 D22 -1.79843 0.00113 0.00000 0.03276 0.03331 -1.76513 D23 -1.80505 -0.00070 0.00000 -0.00759 -0.00742 -1.81247 D24 1.79906 -0.00113 0.00000 -0.02839 -0.02898 1.77008 D25 0.00699 0.00009 0.00000 0.00475 0.00482 0.01181 D26 -2.96213 -0.00039 0.00000 -0.00954 -0.00889 -2.97102 D27 1.20933 -0.00043 0.00000 -0.00890 -0.00833 1.20100 D28 -0.84698 -0.00035 0.00000 -0.01406 -0.01323 -0.86021 D29 -1.01668 -0.00065 0.00000 -0.00486 -0.00523 -1.02191 D30 -3.12840 -0.00069 0.00000 -0.00422 -0.00467 -3.13307 D31 1.09848 -0.00061 0.00000 -0.00937 -0.00957 1.08890 D32 1.18032 0.00163 0.00000 0.02709 0.02718 1.20750 D33 -0.93141 0.00159 0.00000 0.02773 0.02774 -0.90366 D34 -2.98771 0.00167 0.00000 0.02257 0.02284 -2.96487 D35 2.95013 0.00028 0.00000 0.00108 0.00056 2.95069 D36 -1.22005 0.00027 0.00000 -0.00007 -0.00056 -1.22061 D37 0.83828 0.00012 0.00000 0.00382 0.00297 0.84125 D38 1.00306 0.00061 0.00000 -0.00255 -0.00202 1.00104 D39 3.11607 0.00060 0.00000 -0.00370 -0.00315 3.11292 D40 -1.10878 0.00045 0.00000 0.00019 0.00038 -1.10840 D41 -1.19183 -0.00163 0.00000 -0.03315 -0.03330 -1.22513 D42 0.92117 -0.00164 0.00000 -0.03430 -0.03442 0.88675 D43 2.97951 -0.00179 0.00000 -0.03041 -0.03089 2.94861 D44 -1.19165 0.00002 0.00000 0.00476 0.00462 -1.18703 D45 -3.00209 0.00105 0.00000 0.03852 0.03842 -2.96366 D46 0.53866 -0.00021 0.00000 0.03153 0.03146 0.57012 D47 1.78693 -0.00160 0.00000 -0.07730 -0.07722 1.70971 D48 -0.02350 -0.00057 0.00000 -0.04354 -0.04342 -0.06692 D49 -2.76595 -0.00183 0.00000 -0.05053 -0.05038 -2.81632 D50 0.00485 0.00002 0.00000 -0.00013 -0.00013 0.00471 D51 2.97694 -0.00166 0.00000 -0.07990 -0.07998 2.89696 D52 -2.97456 0.00170 0.00000 0.08209 0.08217 -2.89239 D53 -0.00247 0.00001 0.00000 0.00233 0.00232 -0.00015 D54 -1.02938 -0.00041 0.00000 -0.00472 -0.00480 -1.03418 D55 -3.03340 -0.00015 0.00000 -0.00048 -0.00058 -3.03398 D56 1.17587 -0.00067 0.00000 -0.00997 -0.01013 1.16574 D57 -2.71554 0.00019 0.00000 -0.02524 -0.02521 -2.74075 D58 1.56362 0.00046 0.00000 -0.02100 -0.02099 1.54263 D59 -0.51029 -0.00007 0.00000 -0.03049 -0.03054 -0.54083 D60 0.80941 -0.00106 0.00000 -0.03120 -0.03117 0.77824 D61 -1.19462 -0.00080 0.00000 -0.02697 -0.02695 -1.22157 D62 3.01465 -0.00132 0.00000 -0.03645 -0.03649 2.97816 D63 1.20715 -0.00043 0.00000 -0.01260 -0.01246 1.19469 D64 -1.76410 0.00120 0.00000 0.06695 0.06688 -1.69722 D65 3.00139 -0.00102 0.00000 -0.03225 -0.03218 2.96921 D66 0.03014 0.00061 0.00000 0.04729 0.04717 0.07731 D67 -0.54320 0.00019 0.00000 -0.03031 -0.03026 -0.57346 D68 2.76874 0.00182 0.00000 0.04924 0.04909 2.81782 D69 -1.20137 0.00110 0.00000 0.01884 0.01903 -1.18234 D70 1.00464 0.00083 0.00000 0.01325 0.01336 1.01800 D71 3.00773 0.00058 0.00000 0.00947 0.00960 3.01733 D72 0.50532 0.00001 0.00000 0.02760 0.02764 0.53296 D73 2.71134 -0.00026 0.00000 0.02201 0.02197 2.73331 D74 -1.56876 -0.00051 0.00000 0.01823 0.01821 -1.55055 D75 -3.02343 0.00124 0.00000 0.02896 0.02900 -2.99443 D76 -0.81742 0.00096 0.00000 0.02336 0.02333 -0.79409 D77 1.18567 0.00072 0.00000 0.01958 0.01957 1.20524 D78 0.00450 0.00002 0.00000 0.00143 0.00144 0.00594 D79 -2.18768 -0.00026 0.00000 0.00522 0.00527 -2.18241 D80 2.04635 0.00050 0.00000 0.01438 0.01441 2.06076 D81 2.19416 0.00031 0.00000 -0.00209 -0.00212 2.19204 D82 0.00199 0.00003 0.00000 0.00171 0.00171 0.00370 D83 -2.04717 0.00079 0.00000 0.01087 0.01085 -2.03632 D84 -2.03775 -0.00046 0.00000 -0.01147 -0.01149 -2.04923 D85 2.05327 -0.00074 0.00000 -0.00768 -0.00766 2.04561 D86 0.00410 0.00002 0.00000 0.00148 0.00148 0.00559 Item Value Threshold Converged? Maximum Force 0.013177 0.000450 NO RMS Force 0.002275 0.000300 NO Maximum Displacement 0.174256 0.001800 NO RMS Displacement 0.043990 0.001200 NO Predicted change in Energy=-4.542611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.610460 -1.128886 -0.322294 2 8 0 2.294550 0.031606 0.067680 3 6 0 1.582639 1.172982 -0.321531 4 6 0 0.487266 0.699879 -1.205841 5 6 0 0.509946 -0.683036 -1.212174 6 1 0 0.112245 1.324211 -1.980672 7 1 0 0.150787 -1.313986 -1.988985 8 8 0 1.862803 2.268848 0.055026 9 8 0 1.915506 -2.215651 0.061101 10 6 0 -2.155607 -0.714777 -0.688258 11 6 0 -1.235259 -1.390421 0.073177 12 6 0 -1.243821 1.346151 0.090593 13 6 0 -2.162201 0.673506 -0.677576 14 1 0 -2.703795 -1.239643 -1.447490 15 1 0 -1.109897 -2.449102 -0.048591 16 1 0 -1.133033 2.408560 -0.012241 17 1 0 -2.715390 1.204570 -1.428895 18 6 0 -0.767463 -0.808574 1.395415 19 1 0 0.196487 -1.212267 1.664515 20 1 0 -1.463531 -1.166356 2.147431 21 6 0 -0.767759 0.749345 1.404078 22 1 0 0.197406 1.149290 1.674181 23 1 0 -1.459607 1.098652 2.163761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.402427 0.000000 3 C 2.302036 1.400372 0.000000 4 C 2.320905 2.309701 1.485150 0.000000 5 C 1.483846 2.309448 2.321360 1.383115 0.000000 6 H 3.318516 3.260220 2.222089 1.063388 2.185817 7 H 2.223233 3.261320 3.318977 2.186821 1.063264 8 O 3.427922 2.278557 1.192146 2.437940 3.485633 9 O 1.192101 2.279009 3.426374 3.485015 2.438388 10 C 3.806399 4.575197 4.203879 3.042026 2.716738 11 C 2.884946 3.805489 3.829801 2.995386 2.279970 12 C 3.800421 3.774735 2.861591 2.257226 2.981694 13 C 4.196167 4.563998 3.794742 2.701747 3.044071 14 H 4.459947 5.375431 5.045993 3.742059 3.270063 15 H 3.036153 4.213987 4.521475 3.715675 2.663983 16 H 4.487361 4.171885 2.999531 2.640008 3.700970 17 H 5.038110 5.358645 4.438502 3.249841 3.743369 18 C 2.950871 3.441613 3.521000 3.258268 2.906381 19 H 2.440017 2.915299 3.399295 3.461184 2.941713 20 H 3.943395 4.459108 4.565898 4.304983 3.926213 21 C 3.487698 3.417433 2.946449 2.896414 3.244845 22 H 3.342563 2.868463 2.429465 2.929252 3.433095 23 H 4.535164 4.430106 3.929054 3.911976 4.295403 6 7 8 9 10 6 H 0.000000 7 H 2.638492 0.000000 8 O 2.846201 4.466059 0.000000 9 O 4.466678 2.851330 4.484814 0.000000 10 C 3.312244 2.714847 5.059853 4.403194 0.000000 11 C 3.661051 2.485856 4.794640 3.257065 1.372340 12 C 2.475790 3.653205 3.240948 4.761161 2.384405 13 C 2.700849 3.319614 4.391182 5.051789 1.388340 14 H 3.845479 2.906438 5.951544 4.956448 1.073512 15 H 4.411854 2.577390 5.577341 3.036378 2.123809 16 H 2.569290 4.406025 2.999847 5.539161 3.355278 17 H 2.883451 3.856397 4.928951 5.946696 2.132086 18 C 4.089086 3.542991 4.264443 3.310375 2.505481 19 H 4.441645 3.655201 4.181534 2.555923 3.363834 20 H 5.072202 4.442719 5.219510 4.107515 2.953646 21 C 3.544209 4.076020 3.323957 4.218377 2.906483 22 H 3.660028 4.414600 2.578493 4.108130 3.820017 23 H 4.438235 5.065520 4.105428 5.176599 3.450645 11 12 13 14 15 11 C 0.000000 12 C 2.736641 0.000000 13 C 2.383831 1.373302 0.000000 14 H 2.119377 3.344182 2.132189 0.000000 15 H 1.073008 3.800165 3.354646 2.441356 0.000000 16 H 3.801316 1.073108 2.124210 4.223341 4.857853 17 H 3.343798 2.120001 1.073557 2.444311 4.222815 18 C 1.518451 2.563653 2.905021 3.466599 2.212181 19 H 2.148020 3.331249 3.821641 4.254052 2.484175 20 H 2.098772 3.254466 3.442949 3.803562 2.567684 21 C 2.562900 1.519228 2.506692 3.979416 3.529500 22 H 3.326541 2.150265 3.365245 4.885570 4.198262 23 H 3.258276 2.099011 2.957632 4.478477 4.195635 16 17 18 19 20 16 H 0.000000 17 H 2.441383 0.000000 18 C 3.530594 3.977926 0.000000 19 H 4.205892 4.887669 1.079158 0.000000 20 H 4.189683 4.469737 1.085379 1.729443 0.000000 21 C 2.211873 3.467885 1.557944 2.201254 2.169466 22 H 2.489950 4.256350 2.200435 2.361577 2.888753 23 H 2.560761 3.807281 2.169547 2.886562 2.265070 21 22 23 21 C 0.000000 22 H 1.079099 0.000000 23 H 1.085259 1.728567 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441488 1.163531 -0.219195 2 8 0 -2.143501 0.021802 0.193642 3 6 0 -1.470319 -1.138302 -0.208883 4 6 0 -0.387133 -0.695803 -1.123527 5 6 0 -0.375927 0.687216 -1.135439 6 1 0 -0.047981 -1.332169 -1.905070 7 1 0 -0.021784 1.306124 -1.924150 8 8 0 -1.767428 -2.225462 0.179731 9 8 0 -1.709564 2.258961 0.167161 10 6 0 2.302388 0.655055 -0.681279 11 6 0 1.419174 1.356147 0.100847 12 6 0 1.360832 -1.379714 0.130249 13 6 0 2.275089 -0.732916 -0.664576 14 1 0 2.843287 1.163305 -1.456867 15 1 0 1.316765 2.417130 -0.022337 16 1 0 1.221279 -2.439445 0.035077 17 1 0 2.795203 -1.280358 -1.427671 18 6 0 0.971935 0.791096 1.437405 19 1 0 0.025580 1.219520 1.729718 20 1 0 1.696025 1.134432 2.169431 21 6 0 0.934113 -0.766310 1.453011 22 1 0 -0.033209 -1.141239 1.749945 23 1 0 1.636784 -1.129709 2.195967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2007898 0.8952058 0.6814346 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.0376010290 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.89D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000013 0.005511 -0.001916 Ang= 0.67 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.598889575 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001894355 0.004401342 -0.007029921 2 8 -0.006898242 -0.000258123 0.012907807 3 6 0.001981535 -0.003734584 -0.007080752 4 6 -0.000427087 -0.011767749 -0.000413845 5 6 -0.001502194 0.011436631 0.000409007 6 1 0.001521853 0.000719849 0.000440010 7 1 0.001404422 -0.000744978 0.000595080 8 8 0.002707666 -0.002964767 -0.001550495 9 8 0.002752049 0.002827708 -0.001670004 10 6 0.000801469 -0.010542757 0.003008184 11 6 -0.001555930 0.005282544 -0.002207598 12 6 -0.001928492 -0.004965539 -0.002084235 13 6 0.000818050 0.010488419 0.003395480 14 1 -0.000424574 0.000208108 0.000276170 15 1 0.000592615 -0.000386118 -0.000087162 16 1 0.000669332 0.000379054 -0.000121972 17 1 -0.000523170 -0.000176056 0.000414229 18 6 -0.000474703 -0.001736520 -0.000295269 19 1 -0.000103104 -0.000040104 0.000789389 20 1 -0.000271298 0.000853167 -0.000079265 21 6 -0.000707787 0.001551252 -0.000314653 22 1 -0.000039995 0.000114580 0.000748557 23 1 -0.000286772 -0.000945362 -0.000048743 ------------------------------------------------------------------- Cartesian Forces: Max 0.012907807 RMS 0.003791083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010629672 RMS 0.001737730 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14184 0.00295 0.00427 0.00475 0.00794 Eigenvalues --- 0.00890 0.00984 0.01038 0.01701 0.02256 Eigenvalues --- 0.02544 0.02644 0.03164 0.03209 0.03314 Eigenvalues --- 0.04195 0.04507 0.04851 0.05227 0.06818 Eigenvalues --- 0.06987 0.07097 0.07439 0.07647 0.08368 Eigenvalues --- 0.08407 0.09127 0.09313 0.10617 0.10701 Eigenvalues --- 0.11755 0.12352 0.13442 0.14296 0.15479 Eigenvalues --- 0.15568 0.20030 0.20873 0.21522 0.24268 Eigenvalues --- 0.24750 0.24991 0.25486 0.26265 0.28394 Eigenvalues --- 0.29513 0.30380 0.30585 0.34244 0.35605 Eigenvalues --- 0.35614 0.35824 0.35825 0.35885 0.35951 Eigenvalues --- 0.36020 0.36050 0.37070 0.37079 0.57754 Eigenvalues --- 0.58372 1.10342 1.115761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 R13 R7 R12 1 0.52526 0.51662 0.29997 -0.20836 -0.18239 R17 D7 D15 D12 D4 1 -0.18129 0.13440 -0.13307 -0.12959 0.12919 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07970 -0.01699 0.00924 -0.14184 2 R2 -0.00345 0.00310 0.00057 0.00295 3 R3 0.00017 -0.01214 -0.00018 0.00427 4 R4 0.07924 -0.01831 0.00001 0.00475 5 R5 -0.00393 0.00380 0.00723 0.00794 6 R6 0.00017 -0.01236 -0.00027 0.00890 7 R7 -0.01921 -0.20836 0.00067 0.00984 8 R8 -0.00107 -0.00553 -0.00003 0.01038 9 R9 -0.34824 0.51662 0.00020 0.01701 10 R10 -0.00108 -0.00588 -0.00003 0.02256 11 R11 -0.36806 0.52526 0.00225 0.02544 12 R12 -0.00407 -0.18239 0.00019 0.02644 13 R13 -0.26172 0.29997 -0.00350 0.03164 14 R14 0.00014 0.00167 -0.00161 0.03209 15 R15 -0.00041 0.00270 0.00038 0.03314 16 R16 -0.02996 -0.00913 0.00082 0.04195 17 R17 -0.00329 -0.18129 0.00085 0.04507 18 R18 -0.00041 0.00226 -0.00003 0.04851 19 R19 -0.02888 -0.00804 -0.00187 0.05227 20 R20 0.00014 0.00178 0.00458 0.06818 21 R21 -0.00025 -0.00051 0.00009 0.06987 22 R22 0.00024 -0.00066 -0.00038 0.07097 23 R23 -0.09152 0.02445 -0.00008 0.07439 24 R24 -0.00025 -0.00053 0.00039 0.07647 25 R25 0.00023 -0.00049 -0.00116 0.08368 26 A1 -0.06653 0.02171 -0.00002 0.08407 27 A2 0.06189 -0.04292 0.00351 0.09127 28 A3 0.00188 0.02134 0.00188 0.09313 29 A4 0.08017 -0.06637 0.00002 0.10617 30 A5 -0.06725 0.02076 0.00054 0.10701 31 A6 0.06242 -0.04196 -0.00060 0.11755 32 A7 0.00224 0.02128 -0.00016 0.12352 33 A8 0.05134 0.01518 0.00035 0.13442 34 A9 -0.16065 -0.00217 -0.00018 0.14296 35 A10 0.02605 -0.05579 -0.00011 0.15479 36 A11 0.07857 0.03762 0.00001 0.15568 37 A12 0.04318 -0.00574 0.00004 0.20030 38 A13 -0.01944 -0.05060 -0.00401 0.20873 39 A14 0.05105 0.01367 0.00488 0.21522 40 A15 -0.15768 -0.00113 0.00425 0.24268 41 A16 0.03354 -0.05599 -0.00006 0.24750 42 A17 0.07746 0.03610 0.00004 0.24991 43 A18 0.02368 -0.00158 0.00004 0.25486 44 A19 -0.00794 -0.05337 0.00126 0.26265 45 A20 0.06727 -0.01037 -0.00015 0.28394 46 A21 -0.01217 0.00476 -0.00011 0.29513 47 A22 -0.06146 -0.00082 -0.00048 0.30380 48 A23 0.01391 -0.03275 -0.00737 0.30585 49 A24 0.02214 -0.01514 -0.00762 0.34244 50 A25 0.01680 -0.04752 0.00006 0.35605 51 A26 0.07856 -0.00465 0.00058 0.35614 52 A27 -0.13374 0.04654 -0.00009 0.35824 53 A28 0.03396 -0.00519 -0.00015 0.35825 54 A29 0.00547 -0.02879 -0.00001 0.35885 55 A30 0.04038 -0.02292 0.00070 0.35951 56 A31 0.00930 -0.04508 -0.00002 0.36020 57 A32 0.07900 -0.00402 0.00060 0.36050 58 A33 -0.13527 0.04527 -0.00002 0.37070 59 A34 0.03408 -0.00336 -0.00011 0.37079 60 A35 0.06797 -0.01119 -0.00098 0.57754 61 A36 -0.06152 -0.00108 -0.00939 0.58372 62 A37 -0.01299 0.00536 0.00010 1.10342 63 A38 0.02168 0.01074 -0.00420 1.11576 64 A39 0.01389 -0.01593 0.000001000.00000 65 A40 0.02866 0.01039 0.000001000.00000 66 A41 -0.00205 -0.00201 0.000001000.00000 67 A42 -0.04854 0.00297 0.000001000.00000 68 A43 -0.01284 -0.00840 0.000001000.00000 69 A44 0.02980 0.01036 0.000001000.00000 70 A45 0.02107 0.00989 0.000001000.00000 71 A46 0.01386 -0.01484 0.000001000.00000 72 A47 -0.04873 0.00319 0.000001000.00000 73 A48 -0.01337 -0.00839 0.000001000.00000 74 A49 -0.00196 -0.00245 0.000001000.00000 75 D1 -0.24953 -0.02962 0.000001000.00000 76 D2 -0.13030 -0.03529 0.000001000.00000 77 D3 0.15217 0.01222 0.000001000.00000 78 D4 0.11424 0.12919 0.000001000.00000 79 D5 0.09905 0.03271 0.000001000.00000 80 D6 0.02004 0.01744 0.000001000.00000 81 D7 -0.01789 0.13440 0.000001000.00000 82 D8 -0.03307 0.03792 0.000001000.00000 83 D9 0.24956 0.02928 0.000001000.00000 84 D10 0.12940 0.03334 0.000001000.00000 85 D11 -0.15281 -0.01216 0.000001000.00000 86 D12 -0.11558 -0.12959 0.000001000.00000 87 D13 -0.08162 -0.03666 0.000001000.00000 88 D14 -0.02016 -0.01564 0.000001000.00000 89 D15 0.01707 -0.13307 0.000001000.00000 90 D16 0.05104 -0.04014 0.000001000.00000 91 D17 0.00092 -0.00029 0.000001000.00000 92 D18 0.11286 -0.11385 0.000001000.00000 93 D19 0.06917 -0.05850 0.000001000.00000 94 D20 -0.11416 0.11271 0.000001000.00000 95 D21 -0.00222 -0.00085 0.000001000.00000 96 D22 -0.04591 0.05450 0.000001000.00000 97 D23 -0.06753 0.05885 0.000001000.00000 98 D24 0.04441 -0.05472 0.000001000.00000 99 D25 0.00072 0.00064 0.000001000.00000 100 D26 0.00860 -0.01906 0.000001000.00000 101 D27 -0.07939 -0.00555 0.000001000.00000 102 D28 -0.12707 0.01478 0.000001000.00000 103 D29 0.08608 -0.02611 0.000001000.00000 104 D30 -0.00191 -0.01260 0.000001000.00000 105 D31 -0.04959 0.00773 0.000001000.00000 106 D32 0.17226 -0.00650 0.000001000.00000 107 D33 0.08428 0.00701 0.000001000.00000 108 D34 0.03660 0.02733 0.000001000.00000 109 D35 -0.00983 0.01627 0.000001000.00000 110 D36 0.07672 0.00242 0.000001000.00000 111 D37 0.12149 -0.01841 0.000001000.00000 112 D38 -0.08443 0.02360 0.000001000.00000 113 D39 0.00212 0.00974 0.000001000.00000 114 D40 0.04688 -0.01108 0.000001000.00000 115 D41 -0.16874 0.00498 0.000001000.00000 116 D42 -0.08219 -0.00888 0.000001000.00000 117 D43 -0.03743 -0.02970 0.000001000.00000 118 D44 0.05638 -0.02569 0.000001000.00000 119 D45 0.00882 0.01249 0.000001000.00000 120 D46 0.06319 -0.09336 0.000001000.00000 121 D47 0.01849 -0.05539 0.000001000.00000 122 D48 -0.02907 -0.01721 0.000001000.00000 123 D49 0.02529 -0.12305 0.000001000.00000 124 D50 0.00096 0.00239 0.000001000.00000 125 D51 -0.03034 -0.02792 0.000001000.00000 126 D52 0.03185 0.03125 0.000001000.00000 127 D53 0.00056 0.00094 0.000001000.00000 128 D54 -0.02064 0.00230 0.000001000.00000 129 D55 -0.03639 0.00805 0.000001000.00000 130 D56 -0.04599 0.02271 0.000001000.00000 131 D57 -0.01799 0.05934 0.000001000.00000 132 D58 -0.03375 0.06508 0.000001000.00000 133 D59 -0.04335 0.07975 0.000001000.00000 134 D60 0.02269 -0.04204 0.000001000.00000 135 D61 0.00694 -0.03630 0.000001000.00000 136 D62 -0.00267 -0.02163 0.000001000.00000 137 D63 -0.07242 0.02751 0.000001000.00000 138 D64 -0.03410 0.05880 0.000001000.00000 139 D65 -0.00840 -0.01723 0.000001000.00000 140 D66 0.02992 0.01406 0.000001000.00000 141 D67 -0.06382 0.08981 0.000001000.00000 142 D68 -0.02550 0.12110 0.000001000.00000 143 D69 0.06256 -0.02647 0.000001000.00000 144 D70 0.03741 -0.00639 0.000001000.00000 145 D71 0.05299 -0.01250 0.000001000.00000 146 D72 0.04340 -0.07724 0.000001000.00000 147 D73 0.01824 -0.05716 0.000001000.00000 148 D74 0.03382 -0.06327 0.000001000.00000 149 D75 0.00209 0.02501 0.000001000.00000 150 D76 -0.02307 0.04509 0.000001000.00000 151 D77 -0.00748 0.03898 0.000001000.00000 152 D78 -0.00009 -0.00079 0.000001000.00000 153 D79 -0.01289 -0.02481 0.000001000.00000 154 D80 0.02659 -0.01845 0.000001000.00000 155 D81 0.01282 0.02420 0.000001000.00000 156 D82 0.00001 0.00018 0.000001000.00000 157 D83 0.03950 0.00654 0.000001000.00000 158 D84 -0.02645 0.01822 0.000001000.00000 159 D85 -0.03925 -0.00580 0.000001000.00000 160 D86 0.00023 0.00056 0.000001000.00000 RFO step: Lambda0=5.999445315D-04 Lambda=-5.78537039D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03751854 RMS(Int)= 0.00252601 Iteration 2 RMS(Cart)= 0.00263379 RMS(Int)= 0.00100409 Iteration 3 RMS(Cart)= 0.00001289 RMS(Int)= 0.00100405 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65020 -0.00509 0.00000 -0.01535 -0.01532 2.63488 R2 2.80406 -0.00071 0.00000 -0.00705 -0.00704 2.79703 R3 2.25274 -0.00241 0.00000 -0.00033 -0.00033 2.25241 R4 2.64632 -0.00492 0.00000 -0.01468 -0.01468 2.63164 R5 2.80653 -0.00061 0.00000 -0.00706 -0.00709 2.79944 R6 2.25283 -0.00258 0.00000 -0.00046 -0.00046 2.25237 R7 2.61371 -0.01063 0.00000 -0.01112 -0.01180 2.60191 R8 2.00951 -0.00043 0.00000 -0.00188 -0.00188 2.00763 R9 4.26554 0.00284 0.00000 -0.11866 -0.11888 4.14666 R10 2.00928 -0.00047 0.00000 -0.00192 -0.00192 2.00736 R11 4.30852 0.00233 0.00000 -0.13044 -0.13061 4.17791 R12 2.59335 -0.00409 0.00000 0.01893 0.01946 2.61281 R13 2.62358 0.00634 0.00000 -0.01855 -0.01750 2.60609 R14 2.02864 -0.00008 0.00000 -0.00004 -0.00004 2.02861 R15 2.02769 0.00046 0.00000 0.00065 0.00065 2.02834 R16 2.86946 -0.00066 0.00000 -0.00210 -0.00226 2.86719 R17 2.59516 -0.00423 0.00000 0.01817 0.01864 2.61381 R18 2.02788 0.00046 0.00000 0.00067 0.00067 2.02855 R19 2.87093 -0.00061 0.00000 -0.00144 -0.00157 2.86936 R20 2.02873 -0.00011 0.00000 -0.00011 -0.00011 2.02862 R21 2.03931 0.00012 0.00000 0.00120 0.00120 2.04051 R22 2.05107 -0.00016 0.00000 -0.00037 -0.00037 2.05070 R23 2.94409 -0.00096 0.00000 -0.00602 -0.00641 2.93768 R24 2.03920 0.00019 0.00000 0.00153 0.00153 2.04073 R25 2.05084 -0.00016 0.00000 -0.00036 -0.00036 2.05048 A1 1.85449 0.00296 0.00000 0.01936 0.01412 1.86861 A2 2.14137 -0.00409 0.00000 -0.01238 -0.01036 2.13101 A3 2.28707 0.00109 0.00000 -0.00806 -0.00601 2.28106 A4 1.92749 -0.00375 0.00000 0.00221 -0.00507 1.92242 A5 1.85543 0.00280 0.00000 0.01838 0.01304 1.86847 A6 2.14357 -0.00407 0.00000 -0.01252 -0.01049 2.13308 A7 2.28397 0.00124 0.00000 -0.00690 -0.00484 2.27913 A8 1.88509 -0.00048 0.00000 -0.00085 -0.00280 1.88229 A9 2.10243 -0.00027 0.00000 -0.01085 -0.00976 2.09267 A10 1.70363 -0.00028 0.00000 -0.01136 -0.01029 1.69334 A11 2.20121 0.00030 0.00000 0.01639 0.01694 2.21815 A12 1.87704 0.00072 0.00000 0.00046 0.00044 1.87748 A13 1.55073 0.00047 0.00000 -0.00150 -0.00184 1.54889 A14 1.88582 -0.00058 0.00000 -0.00134 -0.00326 1.88256 A15 2.10641 -0.00024 0.00000 -0.01110 -0.01001 2.09640 A16 1.70761 -0.00023 0.00000 -0.00736 -0.00626 1.70135 A17 2.20326 0.00033 0.00000 0.01650 0.01706 2.22031 A18 1.87034 0.00098 0.00000 0.00174 0.00175 1.87209 A19 1.54000 0.00031 0.00000 -0.00500 -0.00536 1.53464 A20 2.08429 -0.00101 0.00000 -0.01729 -0.01763 2.06666 A21 2.08766 0.00084 0.00000 0.00706 0.00684 2.09450 A22 2.08509 0.00005 0.00000 0.00177 0.00169 2.08678 A23 1.61861 0.00090 0.00000 0.03314 0.03279 1.65140 A24 1.72411 0.00033 0.00000 -0.03149 -0.03166 1.69245 A25 1.70743 -0.00043 0.00000 0.01842 0.01879 1.72622 A26 2.09572 -0.00027 0.00000 -0.00458 -0.00384 2.09188 A27 2.09567 0.00046 0.00000 0.00316 0.00217 2.09784 A28 2.02739 -0.00049 0.00000 -0.00640 -0.00644 2.02095 A29 1.62218 0.00092 0.00000 0.02865 0.02827 1.65044 A30 1.72060 0.00036 0.00000 -0.02375 -0.02389 1.69671 A31 1.71507 -0.00049 0.00000 0.01668 0.01707 1.73214 A32 2.09481 -0.00028 0.00000 -0.00492 -0.00428 2.09053 A33 2.09526 0.00039 0.00000 0.00350 0.00266 2.09793 A34 2.02575 -0.00042 0.00000 -0.00712 -0.00723 2.01852 A35 2.08393 -0.00093 0.00000 -0.01629 -0.01666 2.06727 A36 2.08486 0.00005 0.00000 0.00178 0.00173 2.08659 A37 2.08721 0.00076 0.00000 0.00634 0.00617 2.09337 A38 1.92728 0.00056 0.00000 0.00650 0.00651 1.93379 A39 1.85401 0.00015 0.00000 0.00667 0.00664 1.86066 A40 1.96922 -0.00018 0.00000 -0.01361 -0.01370 1.95552 A41 1.85122 -0.00002 0.00000 0.00280 0.00275 1.85398 A42 1.95288 -0.00066 0.00000 -0.00026 -0.00024 1.95264 A43 1.90250 0.00021 0.00000 -0.00083 -0.00075 1.90175 A44 1.96934 -0.00009 0.00000 -0.01243 -0.01248 1.95687 A45 1.92952 0.00048 0.00000 0.00589 0.00586 1.93538 A46 1.85355 0.00017 0.00000 0.00661 0.00661 1.86015 A47 1.95179 -0.00067 0.00000 -0.00088 -0.00087 1.95092 A48 1.90273 0.00014 0.00000 -0.00131 -0.00126 1.90147 A49 1.85010 0.00001 0.00000 0.00339 0.00335 1.85345 D1 0.17179 -0.00501 0.00000 -0.19338 -0.19310 -0.02131 D2 -2.94816 -0.00356 0.00000 -0.14669 -0.14632 -3.09448 D3 -0.10898 0.00278 0.00000 0.11383 0.11426 0.00528 D4 2.62076 0.00178 0.00000 0.12738 0.12728 2.74804 D5 -2.04606 0.00197 0.00000 0.11526 0.11572 -1.93033 D6 3.00848 0.00107 0.00000 0.06171 0.06194 3.07042 D7 -0.54498 0.00007 0.00000 0.07526 0.07496 -0.47001 D8 1.07140 0.00026 0.00000 0.06314 0.06341 1.13480 D9 -0.16597 0.00495 0.00000 0.19457 0.19423 0.02827 D10 2.95535 0.00344 0.00000 0.14626 0.14591 3.10126 D11 0.09303 -0.00264 0.00000 -0.11717 -0.11757 -0.02453 D12 -2.62167 -0.00176 0.00000 -0.13179 -0.13165 -2.75333 D13 2.03559 -0.00210 0.00000 -0.12145 -0.12190 1.91369 D14 -3.02603 -0.00087 0.00000 -0.06344 -0.06366 -3.08969 D15 0.54245 0.00001 0.00000 -0.07806 -0.07775 0.46470 D16 -1.08347 -0.00033 0.00000 -0.06772 -0.06800 -1.15147 D17 0.00981 -0.00013 0.00000 0.00180 0.00180 0.01161 D18 -2.69082 0.00113 0.00000 -0.00402 -0.00371 -2.69453 D19 1.83409 -0.00021 0.00000 -0.00631 -0.00584 1.82825 D20 2.69378 -0.00126 0.00000 0.00861 0.00830 2.70207 D21 -0.00685 0.00000 0.00000 0.00278 0.00279 -0.00407 D22 -1.76513 -0.00135 0.00000 0.00049 0.00066 -1.76447 D23 -1.81247 0.00009 0.00000 0.01478 0.01435 -1.79812 D24 1.77008 0.00135 0.00000 0.00896 0.00884 1.77892 D25 0.01181 0.00000 0.00000 0.00667 0.00671 0.01852 D26 -2.97102 -0.00004 0.00000 -0.00607 -0.00467 -2.97568 D27 1.20100 0.00000 0.00000 -0.00339 -0.00216 1.19884 D28 -0.86021 0.00046 0.00000 0.00569 0.00720 -0.85301 D29 -1.02191 -0.00048 0.00000 -0.01134 -0.01159 -1.03350 D30 -3.13307 -0.00044 0.00000 -0.00866 -0.00909 3.14103 D31 1.08890 0.00002 0.00000 0.00042 0.00027 1.08918 D32 1.20750 0.00018 0.00000 0.00574 0.00596 1.21346 D33 -0.90366 0.00022 0.00000 0.00842 0.00846 -0.89520 D34 -2.96487 0.00068 0.00000 0.01751 0.01782 -2.94705 D35 2.95069 0.00000 0.00000 -0.00425 -0.00556 2.94513 D36 -1.22061 -0.00004 0.00000 -0.00669 -0.00793 -1.22854 D37 0.84125 -0.00058 0.00000 -0.01627 -0.01779 0.82346 D38 1.00104 0.00046 0.00000 -0.00042 -0.00009 1.00095 D39 3.11292 0.00042 0.00000 -0.00286 -0.00245 3.11047 D40 -1.10840 -0.00012 0.00000 -0.01244 -0.01231 -1.12072 D41 -1.22513 -0.00020 0.00000 -0.01652 -0.01665 -1.24178 D42 0.88675 -0.00024 0.00000 -0.01895 -0.01902 0.86773 D43 2.94861 -0.00078 0.00000 -0.02853 -0.02888 2.91974 D44 -1.18703 0.00125 0.00000 0.01492 0.01418 -1.17286 D45 -2.96366 0.00037 0.00000 0.03254 0.03216 -2.93150 D46 0.57012 0.00136 0.00000 0.05672 0.05650 0.62662 D47 1.70971 0.00068 0.00000 -0.02375 -0.02418 1.68553 D48 -0.06692 -0.00019 0.00000 -0.00613 -0.00619 -0.07311 D49 -2.81632 0.00079 0.00000 0.01806 0.01815 -2.79817 D50 0.00471 0.00005 0.00000 0.00074 0.00074 0.00546 D51 2.89696 -0.00042 0.00000 -0.03518 -0.03478 2.86217 D52 -2.89239 0.00050 0.00000 0.03859 0.03818 -2.85421 D53 -0.00015 0.00003 0.00000 0.00267 0.00265 0.00250 D54 -1.03418 -0.00008 0.00000 -0.00179 -0.00175 -1.03593 D55 -3.03398 -0.00041 0.00000 -0.01189 -0.01190 -3.04589 D56 1.16574 -0.00065 0.00000 -0.00742 -0.00743 1.15831 D57 -2.74075 -0.00098 0.00000 -0.05256 -0.05253 -2.79328 D58 1.54263 -0.00131 0.00000 -0.06266 -0.06269 1.47994 D59 -0.54083 -0.00156 0.00000 -0.05819 -0.05822 -0.59905 D60 0.77824 -0.00007 0.00000 -0.02957 -0.02960 0.74863 D61 -1.22157 -0.00040 0.00000 -0.03968 -0.03976 -1.26133 D62 2.97816 -0.00064 0.00000 -0.03521 -0.03529 2.94287 D63 1.19469 -0.00135 0.00000 -0.01718 -0.01648 1.17821 D64 -1.69722 -0.00078 0.00000 0.01945 0.01985 -1.67737 D65 2.96921 -0.00042 0.00000 -0.02855 -0.02821 2.94100 D66 0.07731 0.00015 0.00000 0.00808 0.00811 0.08542 D67 -0.57346 -0.00139 0.00000 -0.05444 -0.05422 -0.62768 D68 2.81782 -0.00082 0.00000 -0.01781 -0.01789 2.79993 D69 -1.18234 0.00070 0.00000 0.00471 0.00473 -1.17761 D70 1.01800 0.00013 0.00000 -0.00136 -0.00139 1.01661 D71 3.01733 0.00047 0.00000 0.00912 0.00915 3.02647 D72 0.53296 0.00158 0.00000 0.04938 0.04936 0.58232 D73 2.73331 0.00101 0.00000 0.04331 0.04324 2.77655 D74 -1.55055 0.00134 0.00000 0.05379 0.05377 -1.49678 D75 -2.99443 0.00067 0.00000 0.02484 0.02492 -2.96952 D76 -0.79409 0.00010 0.00000 0.01877 0.01880 -0.77529 D77 1.20524 0.00043 0.00000 0.02925 0.02933 1.23457 D78 0.00594 -0.00001 0.00000 0.00538 0.00535 0.01129 D79 -2.18241 -0.00006 0.00000 0.00800 0.00799 -2.17442 D80 2.06076 0.00024 0.00000 0.00516 0.00517 2.06593 D81 2.19204 0.00006 0.00000 0.00315 0.00313 2.19517 D82 0.00370 0.00002 0.00000 0.00577 0.00576 0.00946 D83 -2.03632 0.00031 0.00000 0.00294 0.00294 -2.03338 D84 -2.04923 -0.00022 0.00000 0.00593 0.00590 -2.04334 D85 2.04561 -0.00027 0.00000 0.00855 0.00853 2.05414 D86 0.00559 0.00003 0.00000 0.00571 0.00571 0.01130 Item Value Threshold Converged? Maximum Force 0.010630 0.000450 NO RMS Force 0.001738 0.000300 NO Maximum Displacement 0.265884 0.001800 NO RMS Displacement 0.037217 0.001200 NO Predicted change in Energy=-3.503138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.580588 -1.118087 -0.305791 2 8 0 2.172125 0.035099 0.208380 3 6 0 1.552143 1.166675 -0.315555 4 6 0 0.461702 0.694387 -1.200102 5 6 0 0.485691 -0.682276 -1.201354 6 1 0 0.088102 1.329373 -1.965539 7 1 0 0.131985 -1.330291 -1.965121 8 8 0 1.862689 2.270071 0.011105 9 8 0 1.916232 -2.209069 0.037411 10 6 0 -2.165180 -0.708046 -0.687515 11 6 0 -1.201505 -1.369008 0.051502 12 6 0 -1.209623 1.326665 0.073443 13 6 0 -2.171435 0.670951 -0.673624 14 1 0 -2.712011 -1.232551 -1.447948 15 1 0 -1.048613 -2.421961 -0.089912 16 1 0 -1.074526 2.385255 -0.042557 17 1 0 -2.725022 1.205490 -1.422100 18 6 0 -0.746088 -0.809170 1.386130 19 1 0 0.214636 -1.215790 1.664736 20 1 0 -1.452765 -1.164664 2.128996 21 6 0 -0.742064 0.745345 1.395938 22 1 0 0.224121 1.141808 1.670715 23 1 0 -1.438447 1.094695 2.151174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394319 0.000000 3 C 2.284960 1.392605 0.000000 4 C 2.310144 2.311716 1.481399 0.000000 5 C 1.480123 2.312149 2.310969 1.376873 0.000000 6 H 3.312453 3.277838 2.211863 1.062393 2.188330 7 H 2.212884 3.278805 3.312515 2.189358 1.062248 8 O 3.414618 2.264899 1.191900 2.431577 3.475993 9 O 1.191925 2.265172 3.413619 3.475220 2.431477 10 C 3.787431 4.490780 4.179884 3.021601 2.700336 11 C 2.816143 3.657527 3.761250 2.930934 2.210855 12 C 3.729063 3.622509 2.793612 2.194316 2.921480 13 C 4.172965 4.477583 3.773459 2.685356 3.028208 14 H 4.443425 5.310851 5.022112 3.721152 3.254060 15 H 2.942684 4.061930 4.437697 3.636647 2.572139 16 H 4.403672 4.015837 2.908411 2.561043 3.631368 17 H 5.018310 5.292478 4.418154 3.235076 3.731094 18 C 2.893346 3.258197 3.475854 3.226149 2.868529 19 H 2.399656 2.741798 3.374406 3.452118 2.927897 20 H 3.889935 4.274111 4.521111 4.266633 3.883496 21 C 3.429720 3.226026 2.893115 2.862006 3.208023 22 H 3.294496 2.675434 2.389462 2.915171 3.412401 23 H 4.477461 4.234786 3.877313 3.873224 4.254336 6 7 8 9 10 6 H 0.000000 7 H 2.660026 0.000000 8 O 2.818012 4.456838 0.000000 9 O 4.458076 2.822396 4.479537 0.000000 10 C 3.295710 2.701191 5.057764 4.408686 0.000000 11 C 3.607327 2.417946 4.757501 3.228960 1.382638 12 C 2.416929 3.607641 3.214498 4.719501 2.373225 13 C 2.684785 3.313408 4.393198 5.050654 1.379081 14 H 3.830403 2.892288 5.943490 4.957873 1.073493 15 H 4.345412 2.470215 5.522775 2.975204 2.131046 16 H 2.482831 4.353986 2.939963 5.482594 3.342754 17 H 2.867810 3.858437 4.922854 5.943956 2.124772 18 C 4.062380 3.503350 4.263582 3.296469 2.514767 19 H 4.435399 3.632602 4.195450 2.555429 3.384437 20 H 5.035843 4.393251 5.222557 4.100689 2.940879 21 C 3.511381 4.045855 3.320737 4.200083 2.911766 22 H 3.643628 4.397620 2.590789 4.093812 3.833011 23 H 4.396902 5.028985 4.105959 5.161078 3.440374 11 12 13 14 15 11 C 0.000000 12 C 2.695775 0.000000 13 C 2.372342 1.383168 0.000000 14 H 2.132744 3.334875 2.124881 0.000000 15 H 1.073351 3.755637 3.341789 2.454760 0.000000 16 H 3.757587 1.073461 2.130796 4.212481 4.807519 17 H 3.334763 2.132549 1.073501 2.438212 4.212299 18 C 1.517252 2.549471 2.909461 3.475068 2.207106 19 H 2.152081 3.320362 3.836803 4.272510 2.475770 20 H 2.102586 3.239003 3.426463 3.792734 2.582187 21 C 2.547368 1.518400 2.516292 3.985028 3.511916 22 H 3.310356 2.154315 3.384719 4.897398 4.173741 23 H 3.245705 2.103125 2.948951 4.471210 4.188235 16 17 18 19 20 16 H 0.000000 17 H 2.453389 0.000000 18 C 3.514736 3.982611 0.000000 19 H 4.188593 4.902319 1.079792 0.000000 20 H 4.178592 4.454946 1.085181 1.731583 0.000000 21 C 2.206604 3.476376 1.554551 2.198540 2.165781 22 H 2.483535 4.273991 2.197410 2.357625 2.888215 23 H 2.571077 3.799452 2.165492 2.882299 2.259514 21 22 23 21 C 0.000000 22 H 1.079907 0.000000 23 H 1.085069 1.731240 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413804 1.155977 -0.241437 2 8 0 -2.033346 0.024258 0.287244 3 6 0 -1.448368 -1.128694 -0.230300 4 6 0 -0.351412 -0.694707 -1.126338 5 6 0 -0.337482 0.682026 -1.140137 6 1 0 -0.000691 -1.346661 -1.888328 7 1 0 0.028704 1.313095 -1.912167 8 8 0 -1.786945 -2.220097 0.108569 9 8 0 -1.716914 2.258869 0.093886 10 6 0 2.316549 0.639254 -0.644044 11 6 0 1.376525 1.333224 0.095178 12 6 0 1.310541 -1.361338 0.141944 13 6 0 2.284913 -0.739208 -0.617468 14 1 0 2.872401 1.141565 -1.412873 15 1 0 1.251729 2.388674 -0.054938 16 1 0 1.145547 -2.416800 0.036612 17 1 0 2.818431 -1.295572 -1.364611 18 6 0 0.915005 0.798264 1.437889 19 1 0 -0.032225 1.233753 1.719057 20 1 0 1.636274 1.140819 2.172768 21 6 0 0.868233 -0.755395 1.462071 22 1 0 -0.106603 -1.122534 1.746858 23 1 0 1.559881 -1.116991 2.215891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2109184 0.9177920 0.6962920 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.1888635299 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.001919 0.007898 0.001181 Ang= 0.94 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602260713 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001553468 -0.002639104 0.000934589 2 8 -0.002039978 -0.000287196 0.000560308 3 6 -0.001757487 0.003124766 0.000809761 4 6 -0.006703444 0.009067108 0.004362782 5 6 -0.007435429 -0.009135096 0.004825955 6 1 0.004279729 -0.000652360 -0.003370523 7 1 0.004271603 0.000758315 -0.003342350 8 8 0.003068687 0.000278669 -0.002356407 9 8 0.003200763 -0.000394583 -0.002424787 10 6 0.001749778 -0.005828742 0.001522293 11 6 0.006702845 -0.000261848 -0.005414920 12 6 0.006374170 0.000441272 -0.004950500 13 6 0.001325829 0.005630501 0.001616098 14 1 -0.001108198 -0.000732029 0.001675443 15 1 -0.001498349 -0.000858344 0.001042190 16 1 -0.001127468 0.000732644 0.000811176 17 1 -0.001176816 0.000708158 0.001728340 18 6 -0.001756307 -0.001395888 0.000969318 19 1 -0.001171395 -0.000113933 0.000326484 20 1 -0.000339745 0.000431034 -0.000396162 21 6 -0.001683424 0.001499487 0.001057137 22 1 -0.001314573 0.000080870 0.000401689 23 1 -0.000307324 -0.000453701 -0.000387914 ------------------------------------------------------------------- Cartesian Forces: Max 0.009135096 RMS 0.003128809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008860562 RMS 0.001426678 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14431 0.00248 0.00324 0.00443 0.00486 Eigenvalues --- 0.00927 0.01006 0.01061 0.01739 0.02234 Eigenvalues --- 0.02644 0.02771 0.03184 0.03370 0.03573 Eigenvalues --- 0.04244 0.04654 0.04878 0.05263 0.06703 Eigenvalues --- 0.07022 0.07080 0.07407 0.07599 0.08245 Eigenvalues --- 0.08280 0.09051 0.09201 0.10603 0.10733 Eigenvalues --- 0.11722 0.12233 0.13273 0.13991 0.15339 Eigenvalues --- 0.15424 0.19921 0.21044 0.21472 0.24282 Eigenvalues --- 0.24720 0.24912 0.25534 0.26369 0.28309 Eigenvalues --- 0.29555 0.30404 0.30590 0.34311 0.35605 Eigenvalues --- 0.35620 0.35824 0.35825 0.35885 0.35949 Eigenvalues --- 0.36020 0.36050 0.37070 0.37079 0.57858 Eigenvalues --- 0.58452 1.10342 1.115761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 R13 R7 R12 1 0.53286 0.52321 0.29447 -0.21130 -0.18186 R17 D49 D68 D7 D15 1 -0.18078 -0.12474 0.12287 0.12285 -0.12137 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07349 -0.01727 -0.00532 -0.14431 2 R2 -0.00036 0.00414 -0.00487 0.00248 3 R3 -0.00014 -0.01233 0.00312 0.00324 4 R4 0.07333 -0.01873 0.00031 0.00443 5 R5 -0.00114 0.00500 -0.00018 0.00486 6 R6 -0.00014 -0.01251 0.00006 0.00927 7 R7 -0.00234 -0.21130 0.00008 0.01006 8 R8 0.00100 -0.00568 0.00000 0.01061 9 R9 -0.38874 0.52321 0.00008 0.01739 10 R10 0.00101 -0.00601 0.00001 0.02234 11 R11 -0.40871 0.53286 0.00006 0.02644 12 R12 0.01167 -0.18186 -0.00116 0.02771 13 R13 -0.24375 0.29447 0.00003 0.03184 14 R14 -0.00012 0.00181 0.00012 0.03370 15 R15 0.00035 0.00238 -0.00178 0.03573 16 R16 -0.02417 -0.00902 0.00185 0.04244 17 R17 0.01207 -0.18078 -0.00222 0.04654 18 R18 0.00034 0.00193 -0.00003 0.04878 19 R19 -0.02300 -0.00815 0.00059 0.05263 20 R20 -0.00012 0.00190 0.00341 0.06703 21 R21 0.00019 -0.00007 0.00006 0.07022 22 R22 -0.00020 -0.00052 0.00022 0.07080 23 R23 -0.08458 0.02325 -0.00011 0.07407 24 R24 0.00018 -0.00003 0.00018 0.07599 25 R25 -0.00020 -0.00034 0.00007 0.08245 26 A1 -0.07093 0.01992 -0.00010 0.08280 27 A2 0.05986 -0.04146 0.00131 0.09051 28 A3 0.00332 0.02192 0.00186 0.09201 29 A4 0.05747 -0.06806 -0.00367 0.10603 30 A5 -0.07190 0.01927 0.00147 0.10733 31 A6 0.06024 -0.04060 -0.00485 0.11722 32 A7 0.00386 0.02161 0.00100 0.12233 33 A8 0.03973 0.01489 0.00057 0.13273 34 A9 -0.14617 -0.00185 -0.00031 0.13991 35 A10 0.03975 -0.05400 -0.00023 0.15339 36 A11 0.06315 0.03560 -0.00114 0.15424 37 A12 0.04191 -0.00472 -0.00003 0.19921 38 A13 -0.00124 -0.05160 0.00170 0.21044 39 A14 0.03905 0.01378 0.00194 0.21472 40 A15 -0.14334 -0.00072 0.00227 0.24282 41 A16 0.04650 -0.05498 0.00001 0.24720 42 A17 0.06256 0.03392 0.00008 0.24912 43 A18 0.02451 -0.00103 -0.00257 0.25534 44 A19 0.00984 -0.05365 0.01041 0.26369 45 A20 0.05525 -0.00831 0.00021 0.28309 46 A21 -0.00862 0.00380 0.00000 0.29555 47 A22 -0.04937 -0.00211 0.00188 0.30404 48 A23 0.02499 -0.03621 -0.00429 0.30590 49 A24 0.03177 -0.01201 0.00488 0.34311 50 A25 0.02796 -0.05180 0.00006 0.35605 51 A26 0.06881 -0.00502 -0.00185 0.35620 52 A27 -0.13113 0.05072 -0.00009 0.35824 53 A28 0.02874 -0.00539 -0.00027 0.35825 54 A29 0.01700 -0.03153 -0.00001 0.35885 55 A30 0.04835 -0.02013 -0.00021 0.35949 56 A31 0.02072 -0.04952 0.00003 0.36020 57 A32 0.06908 -0.00435 0.00065 0.36050 58 A33 -0.13234 0.04913 0.00001 0.37070 59 A34 0.02846 -0.00309 -0.00031 0.37079 60 A35 0.05565 -0.00896 0.00017 0.57858 61 A36 -0.04923 -0.00248 0.00379 0.58452 62 A37 -0.00921 0.00435 0.00011 1.10342 63 A38 0.01896 0.00947 0.00084 1.11576 64 A39 0.01485 -0.01609 0.000001000.00000 65 A40 0.02278 0.01254 0.000001000.00000 66 A41 -0.00092 -0.00215 0.000001000.00000 67 A42 -0.04491 0.00231 0.000001000.00000 68 A43 -0.00968 -0.00829 0.000001000.00000 69 A44 0.02415 0.01206 0.000001000.00000 70 A45 0.01845 0.00865 0.000001000.00000 71 A46 0.01449 -0.01485 0.000001000.00000 72 A47 -0.04529 0.00275 0.000001000.00000 73 A48 -0.01012 -0.00818 0.000001000.00000 74 A49 -0.00073 -0.00261 0.000001000.00000 75 D1 -0.23137 -0.00710 0.000001000.00000 76 D2 -0.12497 -0.01364 0.000001000.00000 77 D3 0.13890 0.00496 0.000001000.00000 78 D4 0.06668 0.11898 0.000001000.00000 79 D5 0.08368 0.02417 0.000001000.00000 80 D6 0.02260 0.00883 0.000001000.00000 81 D7 -0.04962 0.12285 0.000001000.00000 82 D8 -0.03262 0.02804 0.000001000.00000 83 D9 0.23084 0.00651 0.000001000.00000 84 D10 0.12384 0.01167 0.000001000.00000 85 D11 -0.13822 -0.00482 0.000001000.00000 86 D12 -0.06732 -0.11899 0.000001000.00000 87 D13 -0.06714 -0.02730 0.000001000.00000 88 D14 -0.02160 -0.00720 0.000001000.00000 89 D15 0.04930 -0.12137 0.000001000.00000 90 D16 0.04948 -0.02968 0.000001000.00000 91 D17 0.00023 -0.00039 0.000001000.00000 92 D18 0.14074 -0.11409 0.000001000.00000 93 D19 0.07825 -0.05712 0.000001000.00000 94 D20 -0.14206 0.11234 0.000001000.00000 95 D21 -0.00154 -0.00135 0.000001000.00000 96 D22 -0.06404 0.05561 0.000001000.00000 97 D23 -0.07771 0.05630 0.000001000.00000 98 D24 0.06280 -0.05739 0.000001000.00000 99 D25 0.00031 -0.00043 0.000001000.00000 100 D26 0.01129 -0.01917 0.000001000.00000 101 D27 -0.07077 -0.00519 0.000001000.00000 102 D28 -0.11712 0.01432 0.000001000.00000 103 D29 0.08031 -0.02525 0.000001000.00000 104 D30 -0.00175 -0.01127 0.000001000.00000 105 D31 -0.04810 0.00825 0.000001000.00000 106 D32 0.15706 -0.00816 0.000001000.00000 107 D33 0.07500 0.00583 0.000001000.00000 108 D34 0.02865 0.02534 0.000001000.00000 109 D35 -0.01035 0.01695 0.000001000.00000 110 D36 0.07000 0.00291 0.000001000.00000 111 D37 0.11355 -0.01694 0.000001000.00000 112 D38 -0.07686 0.02352 0.000001000.00000 113 D39 0.00349 0.00948 0.000001000.00000 114 D40 0.04704 -0.01037 0.000001000.00000 115 D41 -0.15212 0.00732 0.000001000.00000 116 D42 -0.07177 -0.00672 0.000001000.00000 117 D43 -0.02822 -0.02657 0.000001000.00000 118 D44 0.06219 -0.02619 0.000001000.00000 119 D45 -0.00309 0.01051 0.000001000.00000 120 D46 0.08187 -0.09842 0.000001000.00000 121 D47 0.04347 -0.05251 0.000001000.00000 122 D48 -0.02181 -0.01580 0.000001000.00000 123 D49 0.06315 -0.12474 0.000001000.00000 124 D50 0.00059 0.00211 0.000001000.00000 125 D51 -0.01154 -0.02457 0.000001000.00000 126 D52 0.01255 0.02732 0.000001000.00000 127 D53 0.00042 0.00064 0.000001000.00000 128 D54 -0.02274 0.00325 0.000001000.00000 129 D55 -0.03959 0.00999 0.000001000.00000 130 D56 -0.05006 0.02312 0.000001000.00000 131 D57 -0.03449 0.06481 0.000001000.00000 132 D58 -0.05135 0.07156 0.000001000.00000 133 D59 -0.06182 0.08469 0.000001000.00000 134 D60 0.03594 -0.03927 0.000001000.00000 135 D61 0.01908 -0.03252 0.000001000.00000 136 D62 0.00862 -0.01939 0.000001000.00000 137 D63 -0.07686 0.02799 0.000001000.00000 138 D64 -0.05803 0.05594 0.000001000.00000 139 D65 0.00310 -0.01523 0.000001000.00000 140 D66 0.02193 0.01271 0.000001000.00000 141 D67 -0.08246 0.09493 0.000001000.00000 142 D68 -0.06363 0.12287 0.000001000.00000 143 D69 0.06625 -0.02645 0.000001000.00000 144 D70 0.03911 -0.00692 0.000001000.00000 145 D71 0.05575 -0.01395 0.000001000.00000 146 D72 0.06273 -0.08124 0.000001000.00000 147 D73 0.03559 -0.06171 0.000001000.00000 148 D74 0.05223 -0.06874 0.000001000.00000 149 D75 -0.00779 0.02360 0.000001000.00000 150 D76 -0.03493 0.04313 0.000001000.00000 151 D77 -0.01829 0.03610 0.000001000.00000 152 D78 -0.00033 -0.00148 0.000001000.00000 153 D79 -0.00829 -0.02448 0.000001000.00000 154 D80 0.02562 -0.01780 0.000001000.00000 155 D81 0.00761 0.02263 0.000001000.00000 156 D82 -0.00035 -0.00038 0.000001000.00000 157 D83 0.03356 0.00631 0.000001000.00000 158 D84 -0.02618 0.01615 0.000001000.00000 159 D85 -0.03414 -0.00685 0.000001000.00000 160 D86 -0.00023 -0.00017 0.000001000.00000 RFO step: Lambda0=1.957215042D-04 Lambda=-5.57140579D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04199211 RMS(Int)= 0.00579367 Iteration 2 RMS(Cart)= 0.00637966 RMS(Int)= 0.00059730 Iteration 3 RMS(Cart)= 0.00007812 RMS(Int)= 0.00059112 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00059112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63488 0.00140 0.00000 -0.00551 -0.00537 2.62952 R2 2.79703 -0.00009 0.00000 -0.00605 -0.00607 2.79096 R3 2.25241 0.00056 0.00000 0.00202 0.00202 2.25444 R4 2.63164 0.00168 0.00000 -0.00419 -0.00408 2.62756 R5 2.79944 -0.00015 0.00000 -0.00653 -0.00660 2.79284 R6 2.25237 0.00041 0.00000 0.00171 0.00171 2.25407 R7 2.60191 0.00886 0.00000 0.04999 0.05003 2.65194 R8 2.00763 0.00053 0.00000 0.00084 0.00084 2.00848 R9 4.14666 -0.00182 0.00000 -0.03553 -0.03545 4.11121 R10 2.00736 0.00052 0.00000 0.00076 0.00076 2.00812 R11 4.17791 -0.00200 0.00000 -0.04155 -0.04153 4.13638 R12 2.61281 -0.00217 0.00000 -0.01903 -0.01901 2.59380 R13 2.60609 0.00648 0.00000 0.05923 0.05929 2.66538 R14 2.02861 -0.00026 0.00000 -0.00153 -0.00153 2.02707 R15 2.02834 0.00049 0.00000 0.00369 0.00369 2.03203 R16 2.86719 0.00044 0.00000 -0.00308 -0.00320 2.86399 R17 2.61381 -0.00187 0.00000 -0.01738 -0.01734 2.59647 R18 2.02855 0.00049 0.00000 0.00368 0.00368 2.03222 R19 2.86936 0.00047 0.00000 -0.00289 -0.00295 2.86640 R20 2.02862 -0.00025 0.00000 -0.00144 -0.00144 2.02719 R21 2.04051 -0.00092 0.00000 -0.00428 -0.00428 2.03623 R22 2.05070 -0.00019 0.00000 -0.00154 -0.00154 2.04915 R23 2.93768 0.00268 0.00000 0.01118 0.01094 2.94861 R24 2.04073 -0.00104 0.00000 -0.00480 -0.00480 2.03593 R25 2.05048 -0.00022 0.00000 -0.00167 -0.00167 2.04881 A1 1.86861 -0.00142 0.00000 -0.00977 -0.01345 1.85516 A2 2.13101 -0.00006 0.00000 0.00689 0.00503 2.13605 A3 2.28106 0.00160 0.00000 0.01143 0.00964 2.29070 A4 1.92242 0.00337 0.00000 0.02373 0.02163 1.94405 A5 1.86847 -0.00153 0.00000 -0.01097 -0.01463 1.85384 A6 2.13308 -0.00004 0.00000 0.00673 0.00497 2.13805 A7 2.27913 0.00169 0.00000 0.01268 0.01098 2.29011 A8 1.88229 -0.00017 0.00000 -0.00303 -0.00366 1.87863 A9 2.09267 -0.00042 0.00000 -0.01681 -0.01641 2.07626 A10 1.69334 0.00058 0.00000 -0.01179 -0.01173 1.68161 A11 2.21815 -0.00053 0.00000 0.01102 0.01114 2.22929 A12 1.87748 -0.00019 0.00000 -0.00413 -0.00425 1.87323 A13 1.54889 0.00197 0.00000 0.02993 0.02963 1.57852 A14 1.88256 -0.00027 0.00000 -0.00385 -0.00446 1.87810 A15 2.09640 -0.00040 0.00000 -0.01804 -0.01769 2.07872 A16 1.70135 0.00060 0.00000 -0.00732 -0.00719 1.69416 A17 2.22031 -0.00048 0.00000 0.01104 0.01108 2.23139 A18 1.87209 0.00011 0.00000 0.00220 0.00205 1.87415 A19 1.53464 0.00181 0.00000 0.02533 0.02498 1.55962 A20 2.06666 0.00067 0.00000 -0.00441 -0.00463 2.06203 A21 2.09450 -0.00074 0.00000 -0.00451 -0.00450 2.09000 A22 2.08678 0.00026 0.00000 0.00372 0.00374 2.09052 A23 1.65140 0.00007 0.00000 0.00866 0.00872 1.66012 A24 1.69245 0.00073 0.00000 -0.01093 -0.01098 1.68146 A25 1.72622 0.00131 0.00000 0.01888 0.01911 1.74533 A26 2.09188 0.00072 0.00000 0.00898 0.00902 2.10090 A27 2.09784 -0.00237 0.00000 -0.01388 -0.01401 2.08383 A28 2.02095 0.00081 0.00000 -0.00179 -0.00186 2.01909 A29 1.65044 0.00009 0.00000 0.00852 0.00858 1.65902 A30 1.69671 0.00054 0.00000 -0.01480 -0.01488 1.68183 A31 1.73214 0.00139 0.00000 0.01798 0.01826 1.75041 A32 2.09053 0.00078 0.00000 0.01021 0.01030 2.10082 A33 2.09793 -0.00239 0.00000 -0.01252 -0.01266 2.08526 A34 2.01852 0.00079 0.00000 -0.00253 -0.00258 2.01594 A35 2.06727 0.00057 0.00000 -0.00526 -0.00550 2.06176 A36 2.08659 0.00030 0.00000 0.00329 0.00327 2.08986 A37 2.09337 -0.00069 0.00000 -0.00492 -0.00497 2.08840 A38 1.93379 -0.00007 0.00000 0.01115 0.01111 1.94490 A39 1.86066 -0.00050 0.00000 -0.01299 -0.01297 1.84769 A40 1.95552 0.00087 0.00000 0.00222 0.00208 1.95760 A41 1.85398 0.00010 0.00000 0.00349 0.00354 1.85751 A42 1.95264 -0.00039 0.00000 0.00403 0.00393 1.95657 A43 1.90175 -0.00006 0.00000 -0.00919 -0.00918 1.89258 A44 1.95687 0.00079 0.00000 0.00178 0.00170 1.95857 A45 1.93538 0.00000 0.00000 0.01244 0.01244 1.94783 A46 1.86015 -0.00046 0.00000 -0.01269 -0.01273 1.84742 A47 1.95092 -0.00040 0.00000 0.00294 0.00279 1.95372 A48 1.90147 -0.00003 0.00000 -0.00848 -0.00845 1.89302 A49 1.85345 0.00006 0.00000 0.00275 0.00281 1.85625 D1 -0.02131 -0.00090 0.00000 -0.13622 -0.13718 -0.15849 D2 -3.09448 -0.00264 0.00000 -0.25337 -0.25420 2.93450 D3 0.00528 0.00058 0.00000 0.08128 0.08023 0.08552 D4 2.74804 -0.00211 0.00000 0.06029 0.05984 2.80787 D5 -1.93033 0.00030 0.00000 0.08281 0.08198 -1.84836 D6 3.07042 0.00243 0.00000 0.21184 0.21129 -3.00148 D7 -0.47001 -0.00026 0.00000 0.19084 0.19089 -0.27912 D8 1.13480 0.00214 0.00000 0.21336 0.21303 1.34783 D9 0.02827 0.00085 0.00000 0.13662 0.13755 0.16581 D10 3.10126 0.00258 0.00000 0.25231 0.25307 -2.92885 D11 -0.02453 -0.00039 0.00000 -0.08226 -0.08119 -0.10572 D12 -2.75333 0.00215 0.00000 -0.06668 -0.06608 -2.81940 D13 1.91369 -0.00041 0.00000 -0.09213 -0.09121 1.82247 D14 -3.08969 -0.00221 0.00000 -0.21070 -0.21024 2.98326 D15 0.46470 0.00033 0.00000 -0.19512 -0.19513 0.26957 D16 -1.15147 -0.00223 0.00000 -0.22057 -0.22027 -1.37174 D17 0.01161 -0.00010 0.00000 0.00064 0.00068 0.01229 D18 -2.69453 0.00281 0.00000 0.03259 0.03248 -2.66206 D19 1.82825 0.00052 0.00000 -0.00823 -0.00835 1.81990 D20 2.70207 -0.00283 0.00000 -0.02531 -0.02513 2.67694 D21 -0.00407 0.00008 0.00000 0.00664 0.00667 0.00260 D22 -1.76447 -0.00222 0.00000 -0.03419 -0.03416 -1.79863 D23 -1.79812 -0.00060 0.00000 0.01683 0.01703 -1.78109 D24 1.77892 0.00231 0.00000 0.04878 0.04882 1.82775 D25 0.01852 0.00001 0.00000 0.00796 0.00800 0.02652 D26 -2.97568 0.00074 0.00000 0.00059 0.00095 -2.97473 D27 1.19884 -0.00016 0.00000 -0.00902 -0.00866 1.19018 D28 -0.85301 -0.00143 0.00000 -0.00679 -0.00626 -0.85927 D29 -1.03350 0.00074 0.00000 -0.00831 -0.00852 -1.04201 D30 3.14103 -0.00017 0.00000 -0.01792 -0.01813 3.12289 D31 1.08918 -0.00144 0.00000 -0.01569 -0.01573 1.07345 D32 1.21346 0.00089 0.00000 0.01420 0.01431 1.22777 D33 -0.89520 -0.00002 0.00000 0.00460 0.00470 -0.89050 D34 -2.94705 -0.00129 0.00000 0.00682 0.00710 -2.93995 D35 2.94513 -0.00069 0.00000 -0.01093 -0.01131 2.93382 D36 -1.22854 0.00018 0.00000 -0.00194 -0.00233 -1.23087 D37 0.82346 0.00148 0.00000 -0.00227 -0.00282 0.82064 D38 1.00095 -0.00066 0.00000 -0.00454 -0.00427 0.99669 D39 3.11047 0.00021 0.00000 0.00446 0.00471 3.11518 D40 -1.12072 0.00151 0.00000 0.00413 0.00422 -1.11649 D41 -1.24178 -0.00084 0.00000 -0.02608 -0.02615 -1.26793 D42 0.86773 0.00003 0.00000 -0.01709 -0.01717 0.85056 D43 2.91974 0.00133 0.00000 -0.01742 -0.01766 2.90207 D44 -1.17286 0.00021 0.00000 -0.00015 -0.00031 -1.17317 D45 -2.93150 -0.00082 0.00000 0.00571 0.00552 -2.92598 D46 0.62662 0.00128 0.00000 0.02439 0.02426 0.65089 D47 1.68553 0.00100 0.00000 -0.01997 -0.01998 1.66555 D48 -0.07311 -0.00003 0.00000 -0.01411 -0.01415 -0.08726 D49 -2.79817 0.00207 0.00000 0.00457 0.00460 -2.79358 D50 0.00546 0.00004 0.00000 0.00684 0.00685 0.01230 D51 2.86217 0.00062 0.00000 -0.02062 -0.02056 2.84161 D52 -2.85421 -0.00058 0.00000 0.02793 0.02789 -2.82632 D53 0.00250 0.00000 0.00000 0.00047 0.00048 0.00298 D54 -1.03593 -0.00103 0.00000 -0.03117 -0.03125 -1.06718 D55 -3.04589 -0.00084 0.00000 -0.03369 -0.03373 -3.07961 D56 1.15831 -0.00094 0.00000 -0.01556 -0.01569 1.14262 D57 -2.79328 -0.00129 0.00000 -0.04946 -0.04942 -2.84270 D58 1.47994 -0.00110 0.00000 -0.05198 -0.05189 1.42805 D59 -0.59905 -0.00120 0.00000 -0.03386 -0.03386 -0.63290 D60 0.74863 0.00070 0.00000 -0.03414 -0.03421 0.71442 D61 -1.26133 0.00089 0.00000 -0.03666 -0.03668 -1.29801 D62 2.94287 0.00079 0.00000 -0.01854 -0.01865 2.92422 D63 1.17821 -0.00019 0.00000 -0.00572 -0.00547 1.17274 D64 -1.67737 -0.00094 0.00000 0.02048 0.02054 -1.65683 D65 2.94100 0.00065 0.00000 -0.01594 -0.01570 2.92529 D66 0.08542 -0.00010 0.00000 0.01025 0.01030 0.09572 D67 -0.62768 -0.00135 0.00000 -0.02939 -0.02926 -0.65694 D68 2.79993 -0.00210 0.00000 -0.00320 -0.00326 2.79667 D69 -1.17761 0.00092 0.00000 0.00263 0.00275 -1.17487 D70 1.01661 0.00098 0.00000 0.01752 0.01761 1.03422 D71 3.02647 0.00080 0.00000 0.01997 0.02000 3.04647 D72 0.58232 0.00123 0.00000 0.02052 0.02058 0.60290 D73 2.77655 0.00129 0.00000 0.03540 0.03544 2.81199 D74 -1.49678 0.00111 0.00000 0.03786 0.03783 -1.45895 D75 -2.96952 -0.00065 0.00000 0.01073 0.01085 -2.95866 D76 -0.77529 -0.00059 0.00000 0.02562 0.02571 -0.74958 D77 1.23457 -0.00077 0.00000 0.02807 0.02810 1.26267 D78 0.01129 0.00000 0.00000 0.01021 0.01026 0.02155 D79 -2.17442 -0.00030 0.00000 -0.01000 -0.00993 -2.18435 D80 2.06593 -0.00012 0.00000 -0.00982 -0.00974 2.05619 D81 2.19517 0.00028 0.00000 0.02988 0.02987 2.22504 D82 0.00946 -0.00002 0.00000 0.00967 0.00967 0.01913 D83 -2.03338 0.00016 0.00000 0.00985 0.00986 -2.02351 D84 -2.04334 0.00013 0.00000 0.03078 0.03076 -2.01257 D85 2.05414 -0.00016 0.00000 0.01057 0.01057 2.06471 D86 0.01130 0.00002 0.00000 0.01075 0.01076 0.02206 Item Value Threshold Converged? Maximum Force 0.008861 0.000450 NO RMS Force 0.001427 0.000300 NO Maximum Displacement 0.251008 0.001800 NO RMS Displacement 0.045469 0.001200 NO Predicted change in Energy=-4.097068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.560154 -1.119174 -0.290789 2 8 0 2.060449 0.042442 0.289356 3 6 0 1.529953 1.178485 -0.311743 4 6 0 0.446447 0.707804 -1.199817 5 6 0 0.471949 -0.695301 -1.194896 6 1 0 0.099526 1.349276 -1.972984 7 1 0 0.151302 -1.355961 -1.962972 8 8 0 1.972052 2.269915 -0.121723 9 8 0 2.029256 -2.194577 -0.074706 10 6 0 -2.161718 -0.723210 -0.671253 11 6 0 -1.193994 -1.375184 0.051531 12 6 0 -1.200043 1.330444 0.078638 13 6 0 -2.170121 0.687081 -0.651351 14 1 0 -2.698274 -1.248398 -1.437365 15 1 0 -1.026326 -2.427863 -0.090014 16 1 0 -1.045920 2.388616 -0.035457 17 1 0 -2.715518 1.226624 -1.401158 18 6 0 -0.764238 -0.816115 1.393050 19 1 0 0.178338 -1.231691 1.709142 20 1 0 -1.504985 -1.157623 2.107554 21 6 0 -0.751042 0.744133 1.403564 22 1 0 0.205253 1.136561 1.707244 23 1 0 -1.469765 1.088618 2.138561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.391480 0.000000 3 C 2.297953 1.390445 0.000000 4 C 2.324764 2.294634 1.477905 0.000000 5 C 1.476912 2.295779 2.326028 1.403345 0.000000 6 H 3.325126 3.266682 2.198866 1.062839 2.219102 7 H 2.199347 3.267009 3.324252 2.220054 1.062650 8 O 3.418211 2.266811 1.192803 2.435148 3.492065 9 O 1.192996 2.266665 3.418046 3.492131 2.434720 10 C 3.762163 4.397236 4.168228 3.021540 2.685365 11 C 2.787123 3.557755 3.751410 2.931852 2.188878 12 C 3.708881 3.512002 2.761950 2.175559 2.919091 13 C 4.160230 4.381575 3.747981 2.673512 3.030999 14 H 4.411978 5.224297 5.003468 3.711122 3.227232 15 H 2.905660 3.971714 4.426000 3.637737 2.543101 16 H 4.377375 3.906349 2.859349 2.531407 3.627502 17 H 5.001706 5.202882 4.383283 3.210566 3.727772 18 C 2.886167 3.151844 3.485407 3.242075 2.870579 19 H 2.433475 2.679841 3.423417 3.506504 2.967720 20 H 3.892122 4.178316 4.530038 4.269263 3.876621 21 C 3.418241 3.104562 2.886846 2.865814 3.212424 22 H 3.303972 2.578614 2.415139 2.948391 3.442275 23 H 4.467270 4.120249 3.874322 3.868030 4.250242 6 7 8 9 10 6 H 0.000000 7 H 2.705751 0.000000 8 O 2.789461 4.455592 0.000000 9 O 4.459396 2.792048 4.465107 0.000000 10 C 3.332106 2.723779 5.133111 4.481635 0.000000 11 C 3.632428 2.422481 4.831211 3.328164 1.372581 12 C 2.428659 3.634705 3.314352 4.783060 2.388441 13 C 2.708599 3.359073 4.465810 5.125547 1.410456 14 H 3.855190 2.899641 5.993445 5.010153 1.072681 15 H 4.368054 2.458405 5.573186 3.064513 2.129036 16 H 2.479170 4.378415 3.021537 5.519412 3.366408 17 H 2.875153 3.899236 4.969781 5.998081 2.154370 18 C 4.094532 3.520303 4.393791 3.443556 2.494580 19 H 4.497294 3.674315 4.339438 2.745024 3.376492 20 H 5.050722 4.399069 5.367260 4.281167 2.888214 21 C 3.534224 4.069174 3.474155 4.307128 2.906538 22 H 3.687885 4.436897 2.784096 4.195094 3.836475 23 H 4.408561 5.042459 4.283742 5.284039 3.414172 11 12 13 14 15 11 C 0.000000 12 C 2.705771 0.000000 13 C 2.387426 1.373991 0.000000 14 H 2.120318 3.345653 2.154726 0.000000 15 H 1.075305 3.766098 3.365448 2.449878 0.000000 16 H 3.767716 1.075406 2.130346 4.233615 4.816828 17 H 3.345855 2.120670 1.072742 2.475347 4.234116 18 C 1.515560 2.554471 2.900979 3.455231 2.205879 19 H 2.156747 3.335119 3.843030 4.263296 2.473663 20 H 2.090760 3.224899 3.384804 3.741475 2.583008 21 C 2.552587 1.516836 2.497942 3.979041 3.516833 22 H 3.317851 2.159815 3.377484 4.899700 4.177564 23 H 3.240688 2.091533 2.904366 4.445012 4.186744 16 17 18 19 20 16 H 0.000000 17 H 2.450086 0.000000 18 C 3.519983 3.973396 0.000000 19 H 4.201079 4.908328 1.077529 0.000000 20 H 4.168819 4.411472 1.084366 1.731415 0.000000 21 C 2.205008 3.458096 1.560339 2.204769 2.163494 22 H 2.483965 4.266283 2.202628 2.368406 2.889367 23 H 2.568266 3.755071 2.163692 2.878277 2.246731 21 22 23 21 C 0.000000 22 H 1.077368 0.000000 23 H 1.084183 1.730323 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385159 1.167182 -0.194563 2 8 0 -1.908407 0.031758 0.416370 3 6 0 -1.434651 -1.130206 -0.182571 4 6 0 -0.361318 -0.709764 -1.107442 5 6 0 -0.338371 0.693314 -1.122438 6 1 0 -0.058835 -1.373475 -1.880500 7 1 0 -0.017182 1.331807 -1.908816 8 8 0 -1.908455 -2.202874 0.035771 9 8 0 -1.810632 2.261128 0.018730 10 6 0 2.308539 0.636703 -0.673168 11 6 0 1.384798 1.331829 0.066751 12 6 0 1.298507 -1.371742 0.133452 13 6 0 2.268969 -0.772619 -0.632778 14 1 0 2.840816 1.132330 -1.461633 15 1 0 1.249492 2.387666 -0.085508 16 1 0 1.104876 -2.425373 0.039284 17 1 0 2.773904 -1.341062 -1.389540 18 6 0 0.974434 0.806524 1.427845 19 1 0 0.056100 1.258962 1.764046 20 1 0 1.746540 1.131811 2.116242 21 6 0 0.907860 -0.752027 1.461661 22 1 0 -0.052337 -1.106721 1.797719 23 1 0 1.634941 -1.111205 2.181242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2080028 0.9109508 0.6914808 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.1897157182 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.001821 -0.007143 0.003007 Ang= 0.91 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.601860774 A.U. after 15 cycles NFock= 15 Conv=0.87D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007828526 0.001612119 -0.010911353 2 8 0.005751374 0.000078777 0.010311885 3 6 0.007620367 -0.001963624 -0.011065715 4 6 -0.010766619 -0.008976692 0.008488987 5 6 -0.011749575 0.008659375 0.008257037 6 1 0.003065725 -0.002863553 -0.004472830 7 1 0.003144706 0.002963878 -0.004621675 8 8 -0.004629892 -0.001656005 0.004200351 9 8 -0.004751306 0.001774482 0.004139417 10 6 -0.005079235 0.024679936 -0.005055436 11 6 0.014445113 -0.003145903 -0.001312728 12 6 0.013741659 0.003080588 -0.001099190 13 6 -0.004114059 -0.024381424 -0.006194294 14 1 -0.002706078 0.000944938 0.001007223 15 1 -0.002985838 0.000272876 0.001059728 16 1 -0.003023586 -0.000307623 0.000951650 17 1 -0.002678461 -0.000940193 0.001050295 18 6 -0.003063190 0.001495414 0.001622329 19 1 0.001401628 0.000276360 0.000153522 20 1 0.000261975 0.000147073 0.000789752 21 6 -0.002894211 -0.001142068 0.001824116 22 1 0.001061796 -0.000306318 0.000132184 23 1 0.000119179 -0.000302415 0.000744745 ------------------------------------------------------------------- Cartesian Forces: Max 0.024679936 RMS 0.006615130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021551779 RMS 0.002721588 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14260 0.00298 0.00452 0.00491 0.00646 Eigenvalues --- 0.00997 0.01012 0.01102 0.01749 0.02242 Eigenvalues --- 0.02660 0.02865 0.03244 0.03352 0.03757 Eigenvalues --- 0.04305 0.04720 0.04910 0.05369 0.06690 Eigenvalues --- 0.06991 0.07050 0.07373 0.07573 0.08275 Eigenvalues --- 0.08331 0.09051 0.09276 0.10512 0.10764 Eigenvalues --- 0.11706 0.12152 0.13117 0.13823 0.15261 Eigenvalues --- 0.15365 0.19803 0.21057 0.21512 0.24327 Eigenvalues --- 0.24729 0.24955 0.25572 0.27105 0.28326 Eigenvalues --- 0.29521 0.30329 0.30776 0.34790 0.35605 Eigenvalues --- 0.35650 0.35824 0.35825 0.35885 0.35976 Eigenvalues --- 0.36020 0.36062 0.37070 0.37079 0.57858 Eigenvalues --- 0.58376 1.10342 1.116041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 R13 R7 R12 1 0.54132 0.53078 0.28496 -0.21771 -0.17888 R17 D49 D68 D18 D20 1 -0.17782 -0.12410 0.12219 -0.11672 0.11369 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07191 -0.01688 -0.01232 -0.14260 2 R2 0.00163 0.00571 -0.00002 0.00298 3 R3 -0.00041 -0.01278 0.00001 0.00452 4 R4 0.07171 -0.01846 -0.00003 0.00491 5 R5 0.00057 0.00675 -0.00059 0.00646 6 R6 -0.00039 -0.01293 0.00069 0.00997 7 R7 0.00316 -0.21771 0.00085 0.01012 8 R8 0.00206 -0.00559 -0.00027 0.01102 9 R9 -0.40755 0.53078 0.00107 0.01749 10 R10 0.00209 -0.00591 -0.00002 0.02242 11 R11 -0.42699 0.54132 0.00014 0.02660 12 R12 0.02104 -0.17888 0.00161 0.02865 13 R13 -0.23860 0.28496 -0.00003 0.03244 14 R14 -0.00016 0.00200 -0.00010 0.03352 15 R15 0.00051 0.00183 -0.00428 0.03757 16 R16 -0.02144 -0.00807 0.00234 0.04305 17 R17 0.02093 -0.17782 -0.00303 0.04720 18 R18 0.00050 0.00139 -0.00009 0.04910 19 R19 -0.02016 -0.00738 -0.00467 0.05369 20 R20 -0.00017 0.00208 0.00244 0.06690 21 R21 0.00065 0.00047 -0.00037 0.06991 22 R22 -0.00034 -0.00030 -0.00194 0.07050 23 R23 -0.08270 0.02221 0.00033 0.07373 24 R24 0.00067 0.00051 0.00041 0.07573 25 R25 -0.00032 -0.00009 0.00266 0.08275 26 A1 -0.07039 0.02084 -0.00019 0.08331 27 A2 0.06421 -0.04146 0.00071 0.09051 28 A3 0.01145 0.02155 -0.00266 0.09276 29 A4 0.03874 -0.07000 -0.00152 0.10512 30 A5 -0.07157 0.02061 0.00040 0.10764 31 A6 0.06470 -0.04066 -0.00349 0.11706 32 A7 0.01196 0.02100 -0.00135 0.12152 33 A8 0.03309 0.01549 0.00019 0.13117 34 A9 -0.13844 0.00186 0.00017 0.13823 35 A10 0.04916 -0.05174 0.00078 0.15261 36 A11 0.05361 0.03375 0.00326 0.15365 37 A12 0.04101 -0.00342 0.00000 0.19803 38 A13 0.00589 -0.05529 -0.00065 0.21057 39 A14 0.03162 0.01498 -0.00137 0.21512 40 A15 -0.13575 0.00342 -0.00430 0.24327 41 A16 0.05532 -0.05400 0.00014 0.24729 42 A17 0.05345 0.03212 -0.00002 0.24955 43 A18 0.02406 -0.00054 0.00322 0.25572 44 A19 0.01700 -0.05651 -0.01542 0.27105 45 A20 0.04989 -0.00647 -0.00026 0.28326 46 A21 -0.00640 0.00397 0.00018 0.29521 47 A22 -0.04319 -0.00360 -0.00170 0.30329 48 A23 0.03033 -0.03904 0.00863 0.30776 49 A24 0.03736 -0.00873 -0.02135 0.34790 50 A25 0.03262 -0.05535 -0.00016 0.35605 51 A26 0.06353 -0.00582 0.00541 0.35650 52 A27 -0.13021 0.05340 0.00007 0.35824 53 A28 0.02569 -0.00447 0.00051 0.35825 54 A29 0.02240 -0.03378 0.00017 0.35885 55 A30 0.05338 -0.01640 0.00625 0.35976 56 A31 0.02572 -0.05328 0.00034 0.36020 57 A32 0.06406 -0.00570 -0.00443 0.36062 58 A33 -0.13122 0.05141 -0.00002 0.37070 59 A34 0.02547 -0.00207 0.00057 0.37079 60 A35 0.05004 -0.00668 -0.00042 0.57858 61 A36 -0.04275 -0.00405 -0.00268 0.58376 62 A37 -0.00685 0.00435 -0.00013 1.10342 63 A38 0.01725 0.00728 -0.00475 1.11604 64 A39 0.01651 -0.01448 0.000001000.00000 65 A40 0.01958 0.01381 0.000001000.00000 66 A41 -0.00074 -0.00263 0.000001000.00000 67 A42 -0.04382 0.00077 0.000001000.00000 68 A43 -0.00700 -0.00717 0.000001000.00000 69 A44 0.02125 0.01271 0.000001000.00000 70 A45 0.01668 0.00653 0.000001000.00000 71 A46 0.01587 -0.01310 0.000001000.00000 72 A47 -0.04430 0.00146 0.000001000.00000 73 A48 -0.00743 -0.00687 0.000001000.00000 74 A49 -0.00046 -0.00304 0.000001000.00000 75 D1 -0.20984 0.01405 0.000001000.00000 76 D2 -0.10953 0.03278 0.000001000.00000 77 D3 0.12181 -0.00292 0.000001000.00000 78 D4 0.03670 0.10997 0.000001000.00000 79 D5 0.06645 0.01475 0.000001000.00000 80 D6 0.00744 -0.02149 0.000001000.00000 81 D7 -0.07767 0.09140 0.000001000.00000 82 D8 -0.04791 -0.00382 0.000001000.00000 83 D9 0.20890 -0.01480 0.000001000.00000 84 D10 0.10850 -0.03461 0.000001000.00000 85 D11 -0.12023 0.00323 0.000001000.00000 86 D12 -0.03593 -0.10905 0.000001000.00000 87 D13 -0.04953 -0.01648 0.000001000.00000 88 D14 -0.00602 0.02310 0.000001000.00000 89 D15 0.07827 -0.08918 0.000001000.00000 90 D16 0.06468 0.00340 0.000001000.00000 91 D17 -0.00029 -0.00055 0.000001000.00000 92 D18 0.15514 -0.11672 0.000001000.00000 93 D19 0.08407 -0.05541 0.000001000.00000 94 D20 -0.15682 0.11369 0.000001000.00000 95 D21 -0.00139 -0.00248 0.000001000.00000 96 D22 -0.07245 0.05883 0.000001000.00000 97 D23 -0.08458 0.05269 0.000001000.00000 98 D24 0.07085 -0.06349 0.000001000.00000 99 D25 -0.00022 -0.00217 0.000001000.00000 100 D26 0.01403 -0.01942 0.000001000.00000 101 D27 -0.06465 -0.00455 0.000001000.00000 102 D28 -0.11080 0.01362 0.000001000.00000 103 D29 0.07777 -0.02304 0.000001000.00000 104 D30 -0.00091 -0.00817 0.000001000.00000 105 D31 -0.04706 0.01000 0.000001000.00000 106 D32 0.14940 -0.01033 0.000001000.00000 107 D33 0.07072 0.00454 0.000001000.00000 108 D34 0.02457 0.02271 0.000001000.00000 109 D35 -0.01112 0.01853 0.000001000.00000 110 D36 0.06579 0.00386 0.000001000.00000 111 D37 0.10916 -0.01504 0.000001000.00000 112 D38 -0.07247 0.02319 0.000001000.00000 113 D39 0.00444 0.00853 0.000001000.00000 114 D40 0.04781 -0.01038 0.000001000.00000 115 D41 -0.14268 0.01124 0.000001000.00000 116 D42 -0.06577 -0.00342 0.000001000.00000 117 D43 -0.02240 -0.02232 0.000001000.00000 118 D44 0.06383 -0.02555 0.000001000.00000 119 D45 -0.01132 0.00977 0.000001000.00000 120 D46 0.08939 -0.10133 0.000001000.00000 121 D47 0.05747 -0.04832 0.000001000.00000 122 D48 -0.01768 -0.01299 0.000001000.00000 123 D49 0.08304 -0.12410 0.000001000.00000 124 D50 0.00001 0.00090 0.000001000.00000 125 D51 0.00059 -0.02073 0.000001000.00000 126 D52 -0.00021 0.02232 0.000001000.00000 127 D53 0.00037 0.00069 0.000001000.00000 128 D54 -0.02218 0.00749 0.000001000.00000 129 D55 -0.03931 0.01520 0.000001000.00000 130 D56 -0.05156 0.02528 0.000001000.00000 131 D57 -0.03942 0.07178 0.000001000.00000 132 D58 -0.05656 0.07949 0.000001000.00000 133 D59 -0.06881 0.08957 0.000001000.00000 134 D60 0.04516 -0.03308 0.000001000.00000 135 D61 0.02803 -0.02537 0.000001000.00000 136 D62 0.01578 -0.01530 0.000001000.00000 137 D63 -0.07748 0.02836 0.000001000.00000 138 D64 -0.07144 0.05151 0.000001000.00000 139 D65 0.01165 -0.01272 0.000001000.00000 140 D66 0.01769 0.01043 0.000001000.00000 141 D67 -0.08964 0.09904 0.000001000.00000 142 D68 -0.08360 0.12219 0.000001000.00000 143 D69 0.06852 -0.02626 0.000001000.00000 144 D70 0.03937 -0.00895 0.000001000.00000 145 D71 0.05626 -0.01678 0.000001000.00000 146 D72 0.07106 -0.08357 0.000001000.00000 147 D73 0.04191 -0.06626 0.000001000.00000 148 D74 0.05880 -0.07408 0.000001000.00000 149 D75 -0.01352 0.02121 0.000001000.00000 150 D76 -0.04267 0.03852 0.000001000.00000 151 D77 -0.02579 0.03070 0.000001000.00000 152 D78 -0.00113 -0.00321 0.000001000.00000 153 D79 -0.00496 -0.02335 0.000001000.00000 154 D80 0.02595 -0.01620 0.000001000.00000 155 D81 0.00260 0.01828 0.000001000.00000 156 D82 -0.00123 -0.00186 0.000001000.00000 157 D83 0.02968 0.00530 0.000001000.00000 158 D84 -0.02827 0.01100 0.000001000.00000 159 D85 -0.03210 -0.00914 0.000001000.00000 160 D86 -0.00119 -0.00198 0.000001000.00000 RFO step: Lambda0=1.056316367D-03 Lambda=-4.65668725D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01853874 RMS(Int)= 0.00039145 Iteration 2 RMS(Cart)= 0.00032355 RMS(Int)= 0.00017905 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00017905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62952 0.00208 0.00000 0.00467 0.00470 2.63422 R2 2.79096 0.00276 0.00000 0.00796 0.00796 2.79892 R3 2.25444 -0.00272 0.00000 -0.00312 -0.00312 2.25131 R4 2.62756 0.00223 0.00000 0.00449 0.00451 2.63207 R5 2.79284 0.00260 0.00000 0.00756 0.00754 2.80038 R6 2.25407 -0.00256 0.00000 -0.00298 -0.00298 2.25109 R7 2.65194 -0.01336 0.00000 -0.05491 -0.05498 2.59696 R8 2.00848 0.00052 0.00000 0.00070 0.00070 2.00917 R9 4.11121 -0.00266 0.00000 0.07394 0.07393 4.18514 R10 2.00812 0.00055 0.00000 0.00073 0.00073 2.00885 R11 4.13638 -0.00293 0.00000 0.07598 0.07597 4.21235 R12 2.59380 0.00962 0.00000 0.00656 0.00655 2.60035 R13 2.66538 -0.02155 0.00000 -0.03852 -0.03853 2.62685 R14 2.02707 0.00017 0.00000 0.00083 0.00083 2.02790 R15 2.03203 -0.00087 0.00000 -0.00247 -0.00247 2.02957 R16 2.86399 0.00130 0.00000 0.00395 0.00396 2.86795 R17 2.59647 0.00923 0.00000 0.00548 0.00548 2.60195 R18 2.03222 -0.00084 0.00000 -0.00244 -0.00244 2.02978 R19 2.86640 0.00119 0.00000 0.00359 0.00361 2.87001 R20 2.02719 0.00015 0.00000 0.00081 0.00081 2.02800 R21 2.03623 0.00116 0.00000 0.00264 0.00264 2.03887 R22 2.04915 0.00030 0.00000 0.00085 0.00085 2.05000 R23 2.94861 -0.00348 0.00000 -0.00700 -0.00696 2.94165 R24 2.03593 0.00087 0.00000 0.00200 0.00200 2.03793 R25 2.04881 0.00033 0.00000 0.00095 0.00095 2.04976 A1 1.85516 0.00346 0.00000 0.01140 0.01086 1.86603 A2 2.13605 -0.00207 0.00000 -0.00721 -0.00818 2.12787 A3 2.29070 -0.00121 0.00000 -0.00064 -0.00161 2.28909 A4 1.94405 -0.00847 0.00000 -0.03183 -0.03127 1.91278 A5 1.85384 0.00354 0.00000 0.01157 0.01103 1.86487 A6 2.13805 -0.00208 0.00000 -0.00708 -0.00801 2.13004 A7 2.29011 -0.00130 0.00000 -0.00111 -0.00205 2.28806 A8 1.87863 0.00047 0.00000 0.00192 0.00197 1.88060 A9 2.07626 0.00091 0.00000 0.01204 0.01200 2.08827 A10 1.68161 0.00001 0.00000 -0.00434 -0.00433 1.67727 A11 2.22929 -0.00235 0.00000 -0.01229 -0.01233 2.21696 A12 1.87323 0.00081 0.00000 0.00012 0.00011 1.87334 A13 1.57852 0.00129 0.00000 0.00179 0.00183 1.58034 A14 1.87810 0.00056 0.00000 0.00207 0.00213 1.88022 A15 2.07872 0.00082 0.00000 0.01136 0.01132 2.09004 A16 1.69416 -0.00008 0.00000 -0.00642 -0.00640 1.68777 A17 2.23139 -0.00233 0.00000 -0.01205 -0.01208 2.21931 A18 1.87415 0.00068 0.00000 -0.00011 -0.00013 1.87402 A19 1.55962 0.00144 0.00000 0.00402 0.00407 1.56369 A20 2.06203 0.00074 0.00000 0.00485 0.00483 2.06686 A21 2.09000 0.00160 0.00000 0.01067 0.01056 2.10056 A22 2.09052 -0.00215 0.00000 -0.00871 -0.00888 2.08165 A23 1.66012 0.00040 0.00000 -0.00476 -0.00472 1.65540 A24 1.68146 0.00130 0.00000 0.01718 0.01720 1.69867 A25 1.74533 -0.00004 0.00000 -0.01025 -0.01027 1.73506 A26 2.10090 -0.00024 0.00000 -0.00634 -0.00636 2.09453 A27 2.08383 -0.00023 0.00000 0.00517 0.00513 2.08896 A28 2.01909 -0.00023 0.00000 0.00023 0.00029 2.01938 A29 1.65902 0.00033 0.00000 -0.00567 -0.00560 1.65342 A30 1.68183 0.00142 0.00000 0.01514 0.01515 1.69698 A31 1.75041 -0.00013 0.00000 -0.00951 -0.00953 1.74087 A32 2.10082 -0.00035 0.00000 -0.00675 -0.00677 2.09406 A33 2.08526 -0.00004 0.00000 0.00631 0.00626 2.09153 A34 2.01594 -0.00030 0.00000 0.00043 0.00049 2.01643 A35 2.06176 0.00079 0.00000 0.00507 0.00499 2.06676 A36 2.08986 -0.00213 0.00000 -0.00772 -0.00796 2.08190 A37 2.08840 0.00159 0.00000 0.01146 0.01130 2.09970 A38 1.94490 0.00055 0.00000 0.00151 0.00152 1.94642 A39 1.84769 0.00089 0.00000 0.00320 0.00322 1.85091 A40 1.95760 -0.00122 0.00000 -0.00091 -0.00095 1.95664 A41 1.85751 -0.00016 0.00000 0.00005 0.00004 1.85755 A42 1.95657 0.00005 0.00000 -0.00358 -0.00355 1.95302 A43 1.89258 -0.00002 0.00000 0.00015 0.00015 1.89273 A44 1.95857 -0.00127 0.00000 -0.00135 -0.00139 1.95717 A45 1.94783 0.00049 0.00000 0.00058 0.00059 1.94842 A46 1.84742 0.00098 0.00000 0.00443 0.00443 1.85185 A47 1.95372 0.00008 0.00000 -0.00365 -0.00364 1.95007 A48 1.89302 -0.00003 0.00000 0.00038 0.00039 1.89341 A49 1.85625 -0.00015 0.00000 0.00020 0.00019 1.85645 D1 -0.15849 -0.00197 0.00000 -0.02455 -0.02435 -0.18283 D2 2.93450 0.00124 0.00000 0.04328 0.04334 2.97784 D3 0.08552 0.00172 0.00000 0.01596 0.01611 0.10162 D4 2.80787 -0.00087 0.00000 0.01524 0.01539 2.82327 D5 -1.84836 0.00087 0.00000 0.01803 0.01818 -1.83017 D6 -3.00148 -0.00187 0.00000 -0.06003 -0.06001 -3.06148 D7 -0.27912 -0.00447 0.00000 -0.06074 -0.06072 -0.33984 D8 1.34783 -0.00272 0.00000 -0.05796 -0.05793 1.28991 D9 0.16581 0.00197 0.00000 0.02504 0.02483 0.19064 D10 -2.92885 -0.00126 0.00000 -0.04171 -0.04181 -2.97066 D11 -0.10572 -0.00181 0.00000 -0.01771 -0.01787 -0.12359 D12 -2.81940 0.00081 0.00000 -0.01735 -0.01751 -2.83691 D13 1.82247 -0.00082 0.00000 -0.01878 -0.01894 1.80353 D14 2.98326 0.00180 0.00000 0.05695 0.05692 3.04017 D15 0.26957 0.00442 0.00000 0.05732 0.05728 0.32686 D16 -1.37174 0.00279 0.00000 0.05589 0.05585 -1.31589 D17 0.01229 0.00001 0.00000 0.00091 0.00091 0.01320 D18 -2.66206 0.00181 0.00000 -0.00619 -0.00612 -2.66818 D19 1.81990 0.00043 0.00000 -0.00551 -0.00548 1.81443 D20 2.67694 -0.00176 0.00000 0.00885 0.00876 2.68571 D21 0.00260 0.00004 0.00000 0.00175 0.00174 0.00434 D22 -1.79863 -0.00134 0.00000 0.00242 0.00238 -1.79624 D23 -1.78109 -0.00050 0.00000 0.00497 0.00495 -1.77615 D24 1.82775 0.00129 0.00000 -0.00213 -0.00208 1.82567 D25 0.02652 -0.00009 0.00000 -0.00145 -0.00144 0.02509 D26 -2.97473 0.00051 0.00000 0.00306 0.00297 -2.97176 D27 1.19018 0.00055 0.00000 0.00840 0.00834 1.19852 D28 -0.85927 0.00052 0.00000 0.00608 0.00603 -0.85324 D29 -1.04201 0.00120 0.00000 0.00352 0.00349 -1.03852 D30 3.12289 0.00125 0.00000 0.00886 0.00886 3.13176 D31 1.07345 0.00122 0.00000 0.00653 0.00655 1.08000 D32 1.22777 -0.00059 0.00000 -0.00901 -0.00906 1.21871 D33 -0.89050 -0.00054 0.00000 -0.00367 -0.00369 -0.89420 D34 -2.93995 -0.00057 0.00000 -0.00599 -0.00600 -2.94595 D35 2.93382 -0.00047 0.00000 -0.00309 -0.00299 2.93083 D36 -1.23087 -0.00041 0.00000 -0.00748 -0.00740 -1.23827 D37 0.82064 -0.00032 0.00000 -0.00506 -0.00501 0.81564 D38 0.99669 -0.00122 0.00000 -0.00284 -0.00281 0.99388 D39 3.11518 -0.00116 0.00000 -0.00722 -0.00722 3.10796 D40 -1.11649 -0.00108 0.00000 -0.00480 -0.00483 -1.12132 D41 -1.26793 0.00055 0.00000 0.00855 0.00860 -1.25933 D42 0.85056 0.00060 0.00000 0.00417 0.00419 0.85475 D43 2.90207 0.00069 0.00000 0.00659 0.00659 2.90866 D44 -1.17317 0.00137 0.00000 0.00161 0.00159 -1.17157 D45 -2.92598 -0.00036 0.00000 -0.01442 -0.01445 -2.94043 D46 0.65089 0.00152 0.00000 -0.01205 -0.01212 0.63877 D47 1.66555 0.00168 0.00000 0.02477 0.02486 1.69041 D48 -0.08726 -0.00005 0.00000 0.00874 0.00881 -0.07844 D49 -2.79358 0.00182 0.00000 0.01111 0.01115 -2.78243 D50 0.01230 -0.00020 0.00000 -0.00505 -0.00505 0.00726 D51 2.84161 0.00098 0.00000 0.02800 0.02780 2.86941 D52 -2.82632 -0.00118 0.00000 -0.03168 -0.03150 -2.85782 D53 0.00298 0.00000 0.00000 0.00137 0.00135 0.00433 D54 -1.06718 0.00020 0.00000 0.01096 0.01095 -1.05622 D55 -3.07961 -0.00040 0.00000 0.00832 0.00830 -3.07131 D56 1.14262 -0.00026 0.00000 0.00666 0.00665 1.14927 D57 -2.84270 -0.00019 0.00000 0.02134 0.02136 -2.82134 D58 1.42805 -0.00078 0.00000 0.01870 0.01871 1.44676 D59 -0.63290 -0.00065 0.00000 0.01704 0.01706 -0.61584 D60 0.71442 0.00160 0.00000 0.02527 0.02528 0.73971 D61 -1.29801 0.00101 0.00000 0.02263 0.02263 -1.27538 D62 2.92422 0.00114 0.00000 0.02097 0.02098 2.94520 D63 1.17274 -0.00134 0.00000 0.00490 0.00493 1.17767 D64 -1.65683 -0.00183 0.00000 -0.02460 -0.02471 -1.68154 D65 2.92529 0.00047 0.00000 0.01790 0.01797 2.94326 D66 0.09572 -0.00002 0.00000 -0.01160 -0.01168 0.08404 D67 -0.65694 -0.00138 0.00000 0.01799 0.01807 -0.63887 D68 2.79667 -0.00187 0.00000 -0.01151 -0.01157 2.78510 D69 -1.17487 0.00042 0.00000 -0.00457 -0.00457 -1.17943 D70 1.03422 -0.00009 0.00000 -0.01009 -0.01008 1.02414 D71 3.04647 0.00054 0.00000 -0.00702 -0.00701 3.03946 D72 0.60290 0.00073 0.00000 -0.01524 -0.01525 0.58765 D73 2.81199 0.00022 0.00000 -0.02076 -0.02076 2.79122 D74 -1.45895 0.00084 0.00000 -0.01769 -0.01769 -1.47664 D75 -2.95866 -0.00104 0.00000 -0.01701 -0.01702 -2.97568 D76 -0.74958 -0.00155 0.00000 -0.02252 -0.02253 -0.77211 D77 1.26267 -0.00093 0.00000 -0.01946 -0.01946 1.24321 D78 0.02155 -0.00010 0.00000 -0.00240 -0.00238 0.01917 D79 -2.18435 0.00020 0.00000 0.00084 0.00085 -2.18350 D80 2.05619 0.00036 0.00000 0.00248 0.00248 2.05867 D81 2.22504 -0.00030 0.00000 -0.00396 -0.00395 2.22109 D82 0.01913 -0.00001 0.00000 -0.00072 -0.00072 0.01841 D83 -2.02351 0.00015 0.00000 0.00091 0.00091 -2.02260 D84 -2.01257 -0.00047 0.00000 -0.00589 -0.00587 -2.01845 D85 2.06471 -0.00018 0.00000 -0.00265 -0.00264 2.06207 D86 0.02206 -0.00002 0.00000 -0.00101 -0.00101 0.02105 Item Value Threshold Converged? Maximum Force 0.021552 0.000450 NO RMS Force 0.002722 0.000300 NO Maximum Displacement 0.058898 0.001800 NO RMS Displacement 0.018555 0.001200 NO Predicted change in Energy=-1.913636D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.577551 -1.108890 -0.298941 2 8 0 2.071890 0.042243 0.312345 3 6 0 1.548757 1.167979 -0.319344 4 6 0 0.469088 0.694024 -1.216953 5 6 0 0.493941 -0.679998 -1.213036 6 1 0 0.118279 1.325751 -1.996868 7 1 0 0.170348 -1.330248 -1.989253 8 8 0 1.951876 2.265413 -0.090966 9 8 0 2.005441 -2.191009 -0.043538 10 6 0 -2.168495 -0.713180 -0.673581 11 6 0 -1.204381 -1.372816 0.053654 12 6 0 -1.210465 1.327308 0.080300 13 6 0 -2.174692 0.676768 -0.656513 14 1 0 -2.726153 -1.231090 -1.430136 15 1 0 -1.056067 -2.427657 -0.083424 16 1 0 -1.074513 2.387035 -0.030236 17 1 0 -2.740223 1.208322 -1.397676 18 6 0 -0.759321 -0.814101 1.392697 19 1 0 0.190412 -1.225558 1.697313 20 1 0 -1.489197 -1.157045 2.118298 21 6 0 -0.747986 0.742474 1.403428 22 1 0 0.213771 1.132760 1.696187 23 1 0 -1.457127 1.086415 2.148655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393969 0.000000 3 C 2.277142 1.392832 0.000000 4 C 2.306932 2.309230 1.481897 0.000000 5 C 1.481124 2.310486 2.307886 1.374252 0.000000 6 H 3.307553 3.285796 2.210259 1.063209 2.185988 7 H 2.210514 3.285871 3.306016 2.187092 1.063038 8 O 3.401367 2.262642 1.191228 2.436343 3.472760 9 O 1.191344 2.262406 3.401092 3.472851 2.436291 10 C 3.785472 4.418549 4.181172 3.038473 2.716740 11 C 2.816581 3.578165 3.764909 2.947333 2.229080 12 C 3.721817 3.532576 2.792563 2.214681 2.933768 13 C 4.170822 4.401677 3.770814 2.702584 3.045017 14 H 4.451562 5.261067 5.026355 3.736452 3.274116 15 H 2.953225 4.005141 4.446275 3.654569 2.594775 16 H 4.396264 3.938942 2.907099 2.580172 3.642218 17 H 5.021938 5.238353 4.422644 3.255279 3.749621 18 C 2.899916 3.149006 3.490981 3.254797 2.894563 19 H 2.433680 2.658085 3.411895 3.500772 2.976559 20 H 3.905164 4.169064 4.536188 4.287800 3.906174 21 C 3.425454 3.103624 2.902417 2.889639 3.226716 22 H 3.296275 2.560634 2.417807 2.957035 3.439210 23 H 4.474300 4.112941 3.890117 3.897639 4.269408 6 7 8 9 10 6 H 0.000000 7 H 2.656521 0.000000 8 O 2.806689 4.439157 0.000000 9 O 4.443476 2.809676 4.456996 0.000000 10 C 3.337314 2.753534 5.117510 4.472435 0.000000 11 C 3.638178 2.462755 4.818671 3.313887 1.376047 12 C 2.465805 3.640371 3.302995 4.768222 2.376920 13 C 2.734126 3.362071 4.457824 5.106211 1.390067 14 H 3.866448 2.951637 5.991900 5.023154 1.073121 15 H 4.373606 2.518052 5.574288 3.070900 2.127255 16 H 2.533124 4.382422 3.029440 5.517679 3.349929 17 H 2.922988 3.907138 4.984048 5.992534 2.131515 18 C 4.103450 3.545177 4.362941 3.406252 2.503090 19 H 4.490140 3.688107 4.299719 2.693880 3.383506 20 H 5.067825 4.433516 5.332452 4.237347 2.907413 21 C 3.557055 4.080417 3.441193 4.275558 2.907016 22 H 3.699327 4.432918 2.738216 4.157423 3.833860 23 H 4.441233 5.060753 4.245850 5.247532 3.421929 11 12 13 14 15 11 C 0.000000 12 C 2.700263 0.000000 13 C 2.376265 1.376891 0.000000 14 H 2.130142 3.335285 2.131320 0.000000 15 H 1.074000 3.761702 3.349210 2.456541 0.000000 16 H 3.763029 1.074115 2.127823 4.216451 4.815021 17 H 3.335782 2.130430 1.073172 2.439668 4.217106 18 C 1.517656 2.551774 2.902624 3.465645 2.206933 19 H 2.160729 3.330813 3.840971 4.276367 2.483904 20 H 2.095336 3.225389 3.395931 3.758580 2.578689 21 C 2.550420 1.518744 2.506624 3.979596 3.515021 22 H 3.314662 2.162727 3.383471 4.899473 4.178047 23 H 3.240483 2.096893 2.924324 4.448482 4.182311 16 17 18 19 20 16 H 0.000000 17 H 2.456389 0.000000 18 C 3.517295 3.974966 0.000000 19 H 4.199440 4.908294 1.078925 0.000000 20 H 4.165173 4.418382 1.084816 1.732918 0.000000 21 C 2.206036 3.468747 1.556654 2.200025 2.160696 22 H 2.492673 4.278292 2.197563 2.358434 2.884699 23 H 2.566238 3.773283 2.161103 2.874597 2.243894 21 22 23 21 C 0.000000 22 H 1.078428 0.000000 23 H 1.084684 1.731698 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401394 1.157084 -0.214820 2 8 0 -1.921267 0.032867 0.424724 3 6 0 -1.451598 -1.119463 -0.200999 4 6 0 -0.376680 -0.696482 -1.129253 5 6 0 -0.354042 0.677484 -1.145823 6 1 0 -0.065486 -1.351310 -1.906925 7 1 0 -0.025750 1.304722 -1.938822 8 8 0 -1.887086 -2.198761 0.052949 9 8 0 -1.785864 2.257042 0.033326 10 6 0 2.319409 0.625789 -0.665546 11 6 0 1.395208 1.329093 0.072507 12 6 0 1.308775 -1.368934 0.140339 13 6 0 2.278053 -0.763137 -0.627345 14 1 0 2.877446 1.112918 -1.442005 15 1 0 1.280313 2.386353 -0.077409 16 1 0 1.133909 -2.424780 0.049047 17 1 0 2.808113 -1.324775 -1.372528 18 6 0 0.961361 0.805734 1.429398 19 1 0 0.033470 1.254391 1.748467 20 1 0 1.718757 1.133570 2.133458 21 6 0 0.896600 -0.749182 1.464198 22 1 0 -0.071219 -1.101451 1.783949 23 1 0 1.610033 -1.106735 2.198847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2103227 0.9064843 0.6928411 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.8105602883 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.71D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000347 0.001044 0.000103 Ang= 0.13 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603246487 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000598601 -0.004142369 0.000255593 2 8 0.001336946 -0.000152015 -0.003383406 3 6 0.000229463 0.004167351 0.000166515 4 6 -0.004285752 0.007938969 0.004593391 5 6 -0.004444622 -0.008343021 0.004773777 6 1 0.002412830 -0.000857832 -0.001878162 7 1 0.002282715 0.000939008 -0.001907505 8 8 -0.001110406 0.000995709 0.000228606 9 8 -0.001071005 -0.000995433 0.000178641 10 6 0.000775291 0.001408693 -0.000867221 11 6 0.004898282 -0.003004955 -0.002446772 12 6 0.004514022 0.003359998 -0.002220625 13 6 0.000705320 -0.001356456 -0.000650806 14 1 -0.000715709 -0.000917669 0.001216438 15 1 -0.001252401 -0.000345793 0.000339817 16 1 -0.001274212 0.000335958 0.000258395 17 1 -0.000652828 0.000884255 0.001258398 18 6 -0.001649343 0.000168589 0.000359708 19 1 0.000062305 0.000005230 -0.000366084 20 1 0.000209729 -0.000295968 0.000044827 21 6 -0.001585251 -0.000017485 0.000356275 22 1 -0.000033583 0.000062953 -0.000220336 23 1 0.000049610 0.000162282 -0.000089464 ------------------------------------------------------------------- Cartesian Forces: Max 0.008343021 RMS 0.002359111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007994811 RMS 0.001051240 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 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12315 0.00232 0.00310 0.00442 0.00487 Eigenvalues --- 0.00874 0.00996 0.01067 0.01618 0.02256 Eigenvalues --- 0.02662 0.02883 0.03200 0.03358 0.03588 Eigenvalues --- 0.04378 0.04552 0.04907 0.05324 0.06658 Eigenvalues --- 0.06986 0.07020 0.07369 0.07572 0.08260 Eigenvalues --- 0.08314 0.09087 0.09249 0.10555 0.10794 Eigenvalues --- 0.11594 0.12178 0.13113 0.13954 0.15344 Eigenvalues --- 0.15566 0.19866 0.21055 0.21549 0.24312 Eigenvalues --- 0.24725 0.24993 0.25596 0.27801 0.28316 Eigenvalues --- 0.29485 0.30367 0.30716 0.35577 0.35605 Eigenvalues --- 0.35824 0.35824 0.35862 0.35885 0.36020 Eigenvalues --- 0.36042 0.37070 0.37073 0.37440 0.57681 Eigenvalues --- 0.59254 1.10342 1.116451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 R13 R7 R12 1 0.53443 0.52706 0.30977 -0.18588 -0.18292 R17 D49 D68 D18 D20 1 -0.18250 -0.13572 0.13367 -0.11420 0.10759 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07256 -0.01046 -0.00584 -0.12315 2 R2 0.00059 0.00249 0.00304 0.00232 3 R3 -0.00019 -0.01218 -0.00098 0.00310 4 R4 0.07233 -0.01161 0.00015 0.00442 5 R5 -0.00044 0.00339 0.00022 0.00487 6 R6 -0.00018 -0.01229 -0.00164 0.00874 7 R7 0.00309 -0.18588 0.00017 0.00996 8 R8 0.00174 -0.00565 0.00024 0.01067 9 R9 -0.40649 0.52706 0.00021 0.01618 10 R10 0.00176 -0.00578 0.00000 0.02256 11 R11 -0.42632 0.53443 0.00004 0.02662 12 R12 0.01888 -0.18292 0.00037 0.02883 13 R13 -0.23752 0.30977 -0.00003 0.03200 14 R14 -0.00018 0.00176 -0.00003 0.03358 15 R15 0.00057 0.00280 0.00017 0.03588 16 R16 -0.02257 -0.00813 0.00090 0.04378 17 R17 0.01899 -0.18250 0.00165 0.04552 18 R18 0.00056 0.00243 0.00000 0.04907 19 R19 -0.02119 -0.00777 -0.00050 0.05324 20 R20 -0.00019 0.00167 0.00008 0.06658 21 R21 0.00043 0.00012 -0.00004 0.06986 22 R22 -0.00034 -0.00049 0.00024 0.07020 23 R23 -0.08341 0.03313 0.00008 0.07369 24 R24 0.00047 0.00025 0.00017 0.07572 25 R25 -0.00032 -0.00038 -0.00003 0.08260 26 A1 -0.07529 0.01160 0.00009 0.08314 27 A2 0.06414 -0.03380 -0.00002 0.09087 28 A3 0.00910 0.02256 0.00037 0.09249 29 A4 0.04001 -0.04749 -0.00192 0.10555 30 A5 -0.07649 0.01166 0.00049 0.10794 31 A6 0.06464 -0.03331 -0.00298 0.11594 32 A7 0.00973 0.02199 -0.00033 0.12178 33 A8 0.03369 0.01785 0.00022 0.13113 34 A9 -0.14055 -0.00422 0.00002 0.13954 35 A10 0.04793 -0.05112 -0.00001 0.15344 36 A11 0.05692 0.03605 -0.00112 0.15566 37 A12 0.04135 -0.00209 0.00000 0.19866 38 A13 0.00351 -0.05554 0.00057 0.21055 39 A14 0.03232 0.01740 0.00045 0.21549 40 A15 -0.13778 -0.00226 -0.00032 0.24312 41 A16 0.05434 -0.05238 -0.00005 0.24725 42 A17 0.05658 0.03430 0.00002 0.24993 43 A18 0.02410 0.00007 -0.00032 0.25596 44 A19 0.01436 -0.05742 0.00289 0.27801 45 A20 0.05147 -0.00268 -0.00012 0.28316 46 A21 -0.00760 -0.00600 0.00003 0.29485 47 A22 -0.04475 0.00130 0.00088 0.30367 48 A23 0.02823 -0.03938 0.00051 0.30716 49 A24 0.03514 -0.01253 0.00110 0.35577 50 A25 0.03183 -0.05644 -0.00001 0.35605 51 A26 0.06502 0.00041 0.00025 0.35824 52 A27 -0.13051 0.04375 0.00001 0.35824 53 A28 0.02575 0.00167 0.00126 0.35862 54 A29 0.02049 -0.03378 0.00003 0.35885 55 A30 0.05145 -0.01817 -0.00004 0.36020 56 A31 0.02484 -0.05501 -0.00037 0.36042 57 A32 0.06577 0.00032 0.00032 0.37070 58 A33 -0.13173 0.04119 0.00078 0.37073 59 A34 0.02568 0.00386 0.00694 0.37440 60 A35 0.05171 -0.00308 0.00017 0.57681 61 A36 -0.04453 0.00046 0.00688 0.59254 62 A37 -0.00804 -0.00603 -0.00001 1.10342 63 A38 0.01731 0.00434 0.00130 1.11645 64 A39 0.01595 -0.01712 0.000001000.00000 65 A40 0.02105 0.01843 0.000001000.00000 66 A41 -0.00088 -0.00342 0.000001000.00000 67 A42 -0.04415 0.00302 0.000001000.00000 68 A43 -0.00783 -0.00813 0.000001000.00000 69 A44 0.02276 0.01756 0.000001000.00000 70 A45 0.01684 0.00398 0.000001000.00000 71 A46 0.01517 -0.01642 0.000001000.00000 72 A47 -0.04465 0.00380 0.000001000.00000 73 A48 -0.00830 -0.00810 0.000001000.00000 74 A49 -0.00062 -0.00365 0.000001000.00000 75 D1 -0.21213 0.05349 0.000001000.00000 76 D2 -0.11211 0.03578 0.000001000.00000 77 D3 0.12545 -0.02661 0.000001000.00000 78 D4 0.04322 0.08666 0.000001000.00000 79 D5 0.07052 -0.01075 0.000001000.00000 80 D6 0.01338 -0.00752 0.000001000.00000 81 D7 -0.06885 0.10575 0.000001000.00000 82 D8 -0.04155 0.00834 0.000001000.00000 83 D9 0.21121 -0.05510 0.000001000.00000 84 D10 0.11110 -0.03877 0.000001000.00000 85 D11 -0.12391 0.02950 0.000001000.00000 86 D12 -0.04234 -0.08271 0.000001000.00000 87 D13 -0.05331 0.01192 0.000001000.00000 88 D14 -0.01201 0.01201 0.000001000.00000 89 D15 0.06956 -0.10019 0.000001000.00000 90 D16 0.05859 -0.00556 0.000001000.00000 91 D17 -0.00018 -0.00197 0.000001000.00000 92 D18 0.15141 -0.11420 0.000001000.00000 93 D19 0.08329 -0.05383 0.000001000.00000 94 D20 -0.15303 0.10759 0.000001000.00000 95 D21 -0.00144 -0.00464 0.000001000.00000 96 D22 -0.06956 0.05573 0.000001000.00000 97 D23 -0.08346 0.04915 0.000001000.00000 98 D24 0.06812 -0.06308 0.000001000.00000 99 D25 0.00001 -0.00271 0.000001000.00000 100 D26 0.01453 -0.01729 0.000001000.00000 101 D27 -0.06570 -0.00779 0.000001000.00000 102 D28 -0.11158 0.00572 0.000001000.00000 103 D29 0.07824 -0.01775 0.000001000.00000 104 D30 -0.00199 -0.00825 0.000001000.00000 105 D31 -0.04787 0.00526 0.000001000.00000 106 D32 0.15232 -0.00218 0.000001000.00000 107 D33 0.07209 0.00733 0.000001000.00000 108 D34 0.02621 0.02084 0.000001000.00000 109 D35 -0.01205 0.01865 0.000001000.00000 110 D36 0.06640 0.00893 0.000001000.00000 111 D37 0.10951 -0.00563 0.000001000.00000 112 D38 -0.07341 0.01982 0.000001000.00000 113 D39 0.00504 0.01009 0.000001000.00000 114 D40 0.04815 -0.00447 0.000001000.00000 115 D41 -0.14591 0.00571 0.000001000.00000 116 D42 -0.06746 -0.00401 0.000001000.00000 117 D43 -0.02435 -0.01857 0.000001000.00000 118 D44 0.06307 -0.02614 0.000001000.00000 119 D45 -0.00839 0.01234 0.000001000.00000 120 D46 0.08800 -0.10637 0.000001000.00000 121 D47 0.05253 -0.05548 0.000001000.00000 122 D48 -0.01894 -0.01701 0.000001000.00000 123 D49 0.07745 -0.13572 0.000001000.00000 124 D50 0.00028 0.00370 0.000001000.00000 125 D51 -0.00430 -0.03117 0.000001000.00000 126 D52 0.00485 0.03390 0.000001000.00000 127 D53 0.00027 -0.00096 0.000001000.00000 128 D54 -0.02265 0.00199 0.000001000.00000 129 D55 -0.03951 0.01368 0.000001000.00000 130 D56 -0.05130 0.02402 0.000001000.00000 131 D57 -0.03893 0.07099 0.000001000.00000 132 D58 -0.05580 0.08269 0.000001000.00000 133 D59 -0.06759 0.09302 0.000001000.00000 134 D60 0.04172 -0.04190 0.000001000.00000 135 D61 0.02485 -0.03020 0.000001000.00000 136 D62 0.01306 -0.01987 0.000001000.00000 137 D63 -0.07714 0.02362 0.000001000.00000 138 D64 -0.06662 0.05778 0.000001000.00000 139 D65 0.00854 -0.01801 0.000001000.00000 140 D66 0.01906 0.01614 0.000001000.00000 141 D67 -0.08868 0.09951 0.000001000.00000 142 D68 -0.07816 0.13367 0.000001000.00000 143 D69 0.06800 -0.02288 0.000001000.00000 144 D70 0.03966 -0.00075 0.000001000.00000 145 D71 0.05624 -0.01254 0.000001000.00000 146 D72 0.06964 -0.08515 0.000001000.00000 147 D73 0.04129 -0.06303 0.000001000.00000 148 D74 0.05788 -0.07482 0.000001000.00000 149 D75 -0.01136 0.02594 0.000001000.00000 150 D76 -0.03971 0.04807 0.000001000.00000 151 D77 -0.02313 0.03628 0.000001000.00000 152 D78 -0.00076 -0.00359 0.000001000.00000 153 D79 -0.00580 -0.02584 0.000001000.00000 154 D80 0.02586 -0.01858 0.000001000.00000 155 D81 0.00399 0.01929 0.000001000.00000 156 D82 -0.00105 -0.00297 0.000001000.00000 157 D83 0.03061 0.00430 0.000001000.00000 158 D84 -0.02758 0.01179 0.000001000.00000 159 D85 -0.03262 -0.01046 0.000001000.00000 160 D86 -0.00096 -0.00320 0.000001000.00000 RFO step: Lambda0=2.767780563D-04 Lambda=-2.71964076D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04102800 RMS(Int)= 0.00206458 Iteration 2 RMS(Cart)= 0.00219975 RMS(Int)= 0.00084580 Iteration 3 RMS(Cart)= 0.00000501 RMS(Int)= 0.00084579 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63422 0.00286 0.00000 0.00935 0.00920 2.64342 R2 2.79892 -0.00046 0.00000 -0.00117 -0.00109 2.79783 R3 2.25131 0.00056 0.00000 0.00027 0.00027 2.25159 R4 2.63207 0.00302 0.00000 0.00887 0.00870 2.64077 R5 2.80038 -0.00055 0.00000 -0.00127 -0.00122 2.79915 R6 2.25109 0.00059 0.00000 0.00038 0.00038 2.25147 R7 2.59696 0.00799 0.00000 0.04763 0.04669 2.64365 R8 2.00917 0.00007 0.00000 0.00027 0.00027 2.00944 R9 4.18514 -0.00227 0.00000 0.06389 0.06358 4.24872 R10 2.00885 0.00012 0.00000 0.00052 0.00052 2.00937 R11 4.21235 -0.00267 0.00000 0.06541 0.06504 4.27739 R12 2.60035 0.00072 0.00000 -0.01067 -0.01009 2.59026 R13 2.62685 0.00151 0.00000 0.01286 0.01413 2.64098 R14 2.02790 -0.00004 0.00000 0.00015 0.00015 2.02806 R15 2.02957 0.00012 0.00000 0.00005 0.00005 2.02962 R16 2.86795 0.00028 0.00000 0.00063 0.00052 2.86847 R17 2.60195 0.00058 0.00000 -0.01197 -0.01129 2.59065 R18 2.02978 0.00014 0.00000 0.00013 0.00013 2.02991 R19 2.87001 0.00020 0.00000 0.00056 0.00056 2.87057 R20 2.02800 -0.00009 0.00000 -0.00007 -0.00007 2.02794 R21 2.03887 -0.00005 0.00000 -0.00014 -0.00014 2.03873 R22 2.05000 -0.00002 0.00000 0.00017 0.00017 2.05018 R23 2.94165 0.00188 0.00000 0.01501 0.01486 2.95651 R24 2.03793 -0.00007 0.00000 0.00038 0.00038 2.03832 R25 2.04976 -0.00004 0.00000 0.00007 0.00007 2.04983 A1 1.86603 -0.00210 0.00000 -0.00853 -0.01048 1.85555 A2 2.12787 0.00218 0.00000 0.00826 0.00821 2.13608 A3 2.28909 -0.00007 0.00000 -0.00094 -0.00084 2.28825 A4 1.91278 0.00349 0.00000 0.03329 0.03122 1.94400 A5 1.86487 -0.00209 0.00000 -0.00811 -0.00996 1.85491 A6 2.13004 0.00215 0.00000 0.00839 0.00854 2.13858 A7 2.28806 -0.00005 0.00000 -0.00137 -0.00109 2.28697 A8 1.88060 0.00045 0.00000 0.00362 0.00305 1.88365 A9 2.08827 -0.00033 0.00000 0.00393 0.00416 2.09243 A10 1.67727 0.00009 0.00000 0.00008 0.00061 1.67788 A11 2.21696 -0.00052 0.00000 -0.00486 -0.00473 2.21223 A12 1.87334 -0.00012 0.00000 0.00319 0.00310 1.87644 A13 1.58034 0.00082 0.00000 -0.00782 -0.00777 1.57257 A14 1.88022 0.00046 0.00000 0.00332 0.00283 1.88305 A15 2.09004 -0.00035 0.00000 0.00308 0.00330 2.09334 A16 1.68777 0.00011 0.00000 -0.00231 -0.00182 1.68595 A17 2.21931 -0.00052 0.00000 -0.00444 -0.00436 2.21495 A18 1.87402 -0.00016 0.00000 0.00064 0.00054 1.87456 A19 1.56369 0.00085 0.00000 -0.00226 -0.00217 1.56152 A20 2.06686 0.00070 0.00000 0.02165 0.02128 2.08813 A21 2.10056 -0.00102 0.00000 -0.00261 -0.00676 2.09380 A22 2.08165 0.00050 0.00000 0.01483 0.01090 2.09255 A23 1.65540 0.00029 0.00000 -0.02407 -0.02404 1.63136 A24 1.69867 0.00037 0.00000 0.04108 0.04075 1.73942 A25 1.73506 0.00005 0.00000 -0.03175 -0.03169 1.70337 A26 2.09453 0.00040 0.00000 -0.00232 -0.00214 2.09240 A27 2.08896 -0.00154 0.00000 -0.00553 -0.00637 2.08259 A28 2.01938 0.00084 0.00000 0.01426 0.01468 2.03406 A29 1.65342 0.00020 0.00000 -0.02751 -0.02741 1.62601 A30 1.69698 0.00051 0.00000 0.03903 0.03869 1.73567 A31 1.74087 0.00000 0.00000 -0.02905 -0.02910 1.71178 A32 2.09406 0.00038 0.00000 -0.00168 -0.00151 2.09255 A33 2.09153 -0.00149 0.00000 -0.00604 -0.00683 2.08469 A34 2.01643 0.00081 0.00000 0.01543 0.01576 2.03219 A35 2.06676 0.00073 0.00000 0.02177 0.02098 2.08774 A36 2.08190 0.00049 0.00000 0.01658 0.01206 2.09396 A37 2.09970 -0.00106 0.00000 -0.00113 -0.00582 2.09388 A38 1.94642 -0.00044 0.00000 -0.01852 -0.01841 1.92801 A39 1.85091 -0.00016 0.00000 0.00482 0.00441 1.85532 A40 1.95664 0.00063 0.00000 0.01562 0.01532 1.97196 A41 1.85755 0.00009 0.00000 -0.00501 -0.00493 1.85263 A42 1.95302 0.00003 0.00000 -0.01493 -0.01479 1.93822 A43 1.89273 -0.00018 0.00000 0.01941 0.01922 1.91195 A44 1.95717 0.00064 0.00000 0.01678 0.01660 1.97377 A45 1.94842 -0.00040 0.00000 -0.01938 -0.01940 1.92902 A46 1.85185 -0.00020 0.00000 0.00446 0.00410 1.85595 A47 1.95007 -0.00002 0.00000 -0.01474 -0.01456 1.93551 A48 1.89341 -0.00016 0.00000 0.01843 0.01812 1.91154 A49 1.85645 0.00011 0.00000 -0.00425 -0.00415 1.85229 D1 -0.18283 0.00080 0.00000 0.10785 0.10852 -0.07431 D2 2.97784 0.00032 0.00000 0.16657 0.16785 -3.13750 D3 0.10162 -0.00069 0.00000 -0.06753 -0.06674 0.03488 D4 2.82327 -0.00168 0.00000 -0.06465 -0.06423 2.75904 D5 -1.83017 -0.00068 0.00000 -0.06815 -0.06732 -1.89749 D6 -3.06148 -0.00012 0.00000 -0.13361 -0.13312 3.08858 D7 -0.33984 -0.00111 0.00000 -0.13073 -0.13061 -0.47045 D8 1.28991 -0.00010 0.00000 -0.13423 -0.13370 1.15621 D9 0.19064 -0.00082 0.00000 -0.10719 -0.10786 0.08278 D10 -2.97066 -0.00028 0.00000 -0.15810 -0.15935 -3.13001 D11 -0.12359 0.00080 0.00000 0.06625 0.06548 -0.05811 D12 -2.83691 0.00177 0.00000 0.06211 0.06170 -2.77520 D13 1.80353 0.00082 0.00000 0.07056 0.06977 1.87330 D14 3.04017 0.00016 0.00000 0.12338 0.12290 -3.12011 D15 0.32686 0.00113 0.00000 0.11924 0.11913 0.44598 D16 -1.31589 0.00018 0.00000 0.12769 0.12719 -1.18870 D17 0.01320 -0.00003 0.00000 0.00096 0.00097 0.01417 D18 -2.66818 0.00097 0.00000 -0.00479 -0.00436 -2.67254 D19 1.81443 0.00022 0.00000 -0.00006 0.00027 1.81469 D20 2.68571 -0.00099 0.00000 0.00854 0.00812 2.69383 D21 0.00434 0.00000 0.00000 0.00280 0.00279 0.00713 D22 -1.79624 -0.00075 0.00000 0.00753 0.00742 -1.78882 D23 -1.77615 -0.00026 0.00000 -0.00182 -0.00215 -1.77830 D24 1.82567 0.00074 0.00000 -0.00756 -0.00748 1.81818 D25 0.02509 -0.00001 0.00000 -0.00283 -0.00285 0.02223 D26 -2.97176 0.00039 0.00000 0.01039 0.01020 -2.96156 D27 1.19852 -0.00013 0.00000 0.01080 0.01105 1.20956 D28 -0.85324 -0.00111 0.00000 -0.00864 -0.00802 -0.86126 D29 -1.03852 0.00087 0.00000 0.01505 0.01443 -1.02410 D30 3.13176 0.00035 0.00000 0.01546 0.01527 -3.13616 D31 1.08000 -0.00062 0.00000 -0.00398 -0.00379 1.07620 D32 1.21871 0.00061 0.00000 0.00743 0.00695 1.22566 D33 -0.89420 0.00009 0.00000 0.00784 0.00779 -0.88640 D34 -2.94595 -0.00088 0.00000 -0.01160 -0.01127 -2.95723 D35 2.93083 -0.00032 0.00000 -0.00870 -0.00858 2.92225 D36 -1.23827 0.00022 0.00000 -0.00867 -0.00889 -1.24716 D37 0.81564 0.00120 0.00000 0.00925 0.00867 0.82431 D38 0.99388 -0.00081 0.00000 -0.01156 -0.01106 0.98282 D39 3.10796 -0.00028 0.00000 -0.01153 -0.01137 3.09659 D40 -1.12132 0.00070 0.00000 0.00639 0.00619 -1.11512 D41 -1.25933 -0.00055 0.00000 -0.00604 -0.00564 -1.26497 D42 0.85475 -0.00002 0.00000 -0.00600 -0.00595 0.84881 D43 2.90866 0.00096 0.00000 0.01192 0.01161 2.92027 D44 -1.17157 0.00015 0.00000 -0.00081 -0.00154 -1.17311 D45 -2.94043 -0.00054 0.00000 -0.03391 -0.03429 -2.97472 D46 0.63877 0.00004 0.00000 -0.05394 -0.05405 0.58472 D47 1.69041 0.00095 0.00000 0.13722 0.13653 1.82694 D48 -0.07844 0.00025 0.00000 0.10412 0.10378 0.02533 D49 -2.78243 0.00084 0.00000 0.08410 0.08402 -2.69841 D50 0.00726 -0.00001 0.00000 -0.01060 -0.01074 -0.00349 D51 2.86941 0.00049 0.00000 0.13502 0.13645 3.00587 D52 -2.85782 -0.00054 0.00000 -0.14423 -0.14582 -3.00364 D53 0.00433 -0.00004 0.00000 0.00139 0.00137 0.00571 D54 -1.05622 -0.00017 0.00000 0.03674 0.03716 -1.01907 D55 -3.07131 0.00004 0.00000 0.04931 0.04972 -3.02159 D56 1.14927 0.00001 0.00000 0.01438 0.01480 1.16408 D57 -2.82134 -0.00011 0.00000 0.08630 0.08602 -2.73532 D58 1.44676 0.00010 0.00000 0.09887 0.09859 1.54535 D59 -0.61584 0.00007 0.00000 0.06395 0.06367 -0.55217 D60 0.73971 0.00052 0.00000 0.07088 0.07077 0.81048 D61 -1.27538 0.00073 0.00000 0.08345 0.08334 -1.19204 D62 2.94520 0.00070 0.00000 0.04852 0.04842 2.99362 D63 1.17767 -0.00028 0.00000 0.01308 0.01370 1.19137 D64 -1.68154 -0.00104 0.00000 -0.13705 -0.13644 -1.81799 D65 2.94326 0.00051 0.00000 0.04183 0.04213 2.98539 D66 0.08404 -0.00025 0.00000 -0.10830 -0.10801 -0.02396 D67 -0.63887 -0.00006 0.00000 0.06545 0.06543 -0.57344 D68 2.78510 -0.00083 0.00000 -0.08468 -0.08471 2.70039 D69 -1.17943 0.00018 0.00000 -0.00113 -0.00167 -1.18110 D70 1.02414 0.00034 0.00000 -0.02301 -0.02352 1.00062 D71 3.03946 0.00015 0.00000 -0.03535 -0.03586 3.00360 D72 0.58765 -0.00001 0.00000 -0.05356 -0.05333 0.53432 D73 2.79122 0.00015 0.00000 -0.07543 -0.07518 2.71604 D74 -1.47664 -0.00004 0.00000 -0.08778 -0.08753 -1.56417 D75 -2.97568 -0.00064 0.00000 -0.03482 -0.03478 -3.01046 D76 -0.77211 -0.00047 0.00000 -0.05670 -0.05662 -0.82873 D77 1.24321 -0.00066 0.00000 -0.06905 -0.06897 1.17424 D78 0.01917 0.00000 0.00000 -0.00901 -0.00909 0.01008 D79 -2.18350 0.00005 0.00000 0.01539 0.01538 -2.16813 D80 2.05867 0.00002 0.00000 0.01772 0.01786 2.07653 D81 2.22109 -0.00007 0.00000 -0.03331 -0.03341 2.18768 D82 0.01841 -0.00003 0.00000 -0.00892 -0.00894 0.00947 D83 -2.02260 -0.00005 0.00000 -0.00659 -0.00646 -2.02906 D84 -2.01845 -0.00006 0.00000 -0.03604 -0.03626 -2.05471 D85 2.06207 -0.00001 0.00000 -0.01164 -0.01180 2.05027 D86 0.02105 -0.00004 0.00000 -0.00931 -0.00931 0.01174 Item Value Threshold Converged? Maximum Force 0.007995 0.000450 NO RMS Force 0.001051 0.000300 NO Maximum Displacement 0.181731 0.001800 NO RMS Displacement 0.040797 0.001200 NO Predicted change in Energy=-1.818658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.591401 -1.127259 -0.293043 2 8 0 2.133520 0.039195 0.256721 3 6 0 1.564155 1.182279 -0.310742 4 6 0 0.495832 0.706463 -1.219799 5 6 0 0.520384 -0.692280 -1.218102 6 1 0 0.147223 1.335740 -2.002868 7 1 0 0.200420 -1.337481 -2.000387 8 8 0 1.889629 2.284178 0.004517 9 8 0 1.934052 -2.214800 0.052630 10 6 0 -2.145386 -0.716129 -0.697586 11 6 0 -1.218641 -1.398418 0.047038 12 6 0 -1.225861 1.354444 0.072820 13 6 0 -2.147897 0.681369 -0.686277 14 1 0 -2.777444 -1.246614 -1.383773 15 1 0 -1.110813 -2.460051 -0.074809 16 1 0 -1.127818 2.419755 -0.023980 17 1 0 -2.785206 1.221854 -1.359580 18 6 0 -0.753692 -0.816766 1.369768 19 1 0 0.216198 -1.208455 1.633986 20 1 0 -1.442808 -1.183997 2.122953 21 6 0 -0.750269 0.747702 1.381695 22 1 0 0.224612 1.128323 1.642812 23 1 0 -1.428860 1.105850 2.148419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398838 0.000000 3 C 2.309767 1.397438 0.000000 4 C 2.328450 2.303774 1.481249 0.000000 5 C 1.480547 2.304857 2.329535 1.398959 0.000000 6 H 3.327989 3.275995 2.212360 1.063351 2.206347 7 H 2.212249 3.275157 3.326239 2.207780 1.063311 8 O 3.437352 2.272232 1.191429 2.435324 3.496989 9 O 1.191489 2.271990 3.436424 3.495901 2.435423 10 C 3.781039 4.448624 4.185008 3.045079 2.716217 11 C 2.843504 3.653448 3.812080 2.995800 2.263497 12 C 3.772223 3.612359 2.821515 2.248326 2.984113 13 C 4.172303 4.430820 3.764474 2.697143 3.047863 14 H 4.504524 5.334987 5.089243 3.815197 3.348194 15 H 3.020914 4.108752 4.525228 3.730834 2.663257 16 H 4.477483 4.047491 2.976625 2.646052 3.718502 17 H 5.080405 5.310836 4.474211 3.324211 3.822414 18 C 2.891506 3.210536 3.491806 3.253827 2.887186 19 H 2.368800 2.670134 3.363713 3.448071 2.914339 20 H 3.879004 4.215346 4.534750 4.301878 3.906220 21 C 3.435643 3.175498 2.899958 2.884829 3.232190 22 H 3.271589 2.598342 2.369316 2.906211 3.403954 23 H 4.479898 4.172149 3.874461 3.899851 4.285591 6 7 8 9 10 6 H 0.000000 7 H 2.673751 0.000000 8 O 2.822252 4.470960 0.000000 9 O 4.474836 2.826667 4.499455 0.000000 10 C 3.342152 2.754300 5.077021 4.410289 0.000000 11 C 3.680124 2.491865 4.819198 3.256683 1.370707 12 C 2.488813 3.684959 3.251976 4.767070 2.392974 13 C 2.725654 3.364109 4.398615 5.059257 1.397546 14 H 3.950380 3.042390 6.014600 5.019843 1.073202 15 H 4.439380 2.585990 5.613970 3.057383 2.121192 16 H 2.591682 4.448283 3.020627 5.555179 3.364960 17 H 3.004318 3.984318 4.984313 6.006357 2.145550 18 C 4.101171 3.541104 4.297315 3.303532 2.494171 19 H 4.438963 3.636697 4.201669 2.542527 3.354950 20 H 5.089172 4.441361 5.255583 4.092918 2.944139 21 C 3.550570 4.085374 3.350588 4.212887 2.900442 22 H 3.652395 4.399281 2.606203 4.077663 3.807408 23 H 4.446355 5.083012 4.122759 5.169935 3.454383 11 12 13 14 15 11 C 0.000000 12 C 2.752992 0.000000 13 C 2.393069 1.370915 0.000000 14 H 2.121351 3.360740 2.144748 0.000000 15 H 1.074029 3.819084 3.364217 2.442023 0.000000 16 H 3.819913 1.074183 2.121599 4.244120 4.880100 17 H 3.361327 2.121534 1.073137 2.468598 4.243895 18 C 1.517930 2.572775 2.900954 3.444173 2.216917 19 H 2.147849 3.329448 3.813660 4.250908 2.499486 20 H 2.098964 3.270137 3.445071 3.752639 2.562945 21 C 2.570314 1.519039 2.496853 3.966680 3.541338 22 H 3.318719 2.149390 3.354582 4.879844 4.196428 23 H 3.275875 2.100266 2.955114 4.452992 4.214207 16 17 18 19 20 16 H 0.000000 17 H 2.442484 0.000000 18 C 3.543666 3.966403 0.000000 19 H 4.209410 4.886334 1.078851 0.000000 20 H 4.206610 4.440516 1.084908 1.729736 0.000000 21 C 2.216806 3.446793 1.564517 2.196420 2.181865 22 H 2.505007 4.252306 2.194312 2.336810 2.890960 23 H 2.556617 3.762869 2.181422 2.885631 2.290031 21 22 23 21 C 0.000000 22 H 1.078632 0.000000 23 H 1.084722 1.729194 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409742 1.176490 -0.236503 2 8 0 -1.989641 0.037896 0.332768 3 6 0 -1.464415 -1.132580 -0.221269 4 6 0 -0.385195 -0.707872 -1.142684 5 6 0 -0.360180 0.690745 -1.160890 6 1 0 -0.063634 -1.360125 -1.918494 7 1 0 -0.022103 1.313068 -1.954015 8 8 0 -1.826880 -2.217668 0.111454 9 8 0 -1.711652 2.280283 0.095366 10 6 0 2.307732 0.627303 -0.654874 11 6 0 1.410063 1.352508 0.084793 12 6 0 1.319928 -1.398237 0.149958 13 6 0 2.260811 -0.769104 -0.623566 14 1 0 2.954196 1.125272 -1.351921 15 1 0 1.339200 2.415472 -0.051673 16 1 0 1.183657 -2.460657 0.068944 17 1 0 2.874666 -1.341327 -1.292421 18 6 0 0.932476 0.806467 1.418158 19 1 0 -0.021386 1.236030 1.681865 20 1 0 1.638518 1.159607 2.162351 21 6 0 0.873714 -0.756569 1.452507 22 1 0 -0.112507 -1.098619 1.724199 23 1 0 1.543625 -1.127713 2.220681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1947147 0.9150527 0.6900120 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9300441383 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.73D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000345 0.003342 0.000788 Ang= -0.40 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.600782100 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0021 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 -0.006025520 0.007306805 0.001817451 2 8 0.004442763 -0.000077268 0.002007811 3 6 -0.005478956 -0.006792616 0.001477114 4 6 -0.000080872 -0.017891657 -0.000574124 5 6 -0.000872446 0.017473269 -0.000235182 6 1 0.001190138 -0.001054987 -0.001047119 7 1 0.000604210 0.001124405 -0.000904135 8 8 0.003602714 -0.000815708 -0.001992116 9 8 0.004142139 0.000605888 -0.002462993 10 6 -0.008231214 0.002910386 0.003685035 11 6 0.003779775 0.006862869 -0.003215583 12 6 0.004110546 -0.006471094 -0.003517315 13 6 -0.009538811 -0.003228478 0.005573280 14 1 0.002898393 0.001135422 -0.003452082 15 1 0.000520564 0.000203913 0.000819703 16 1 0.000579092 -0.000295774 0.000686801 17 1 0.002962995 -0.001077126 -0.003590935 18 6 0.002654264 0.001544988 0.000575761 19 1 -0.001062672 -0.000139470 0.002054745 20 1 -0.000956728 0.001699502 -0.000088428 21 6 0.002626536 -0.001480565 0.000405034 22 1 -0.000844221 0.000099390 0.002126423 23 1 -0.001022688 -0.001642093 -0.000149145 ------------------------------------------------------------------- Cartesian Forces: Max 0.017891657 RMS 0.004369933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019366631 RMS 0.002297143 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 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12259 0.00298 0.00393 0.00445 0.00585 Eigenvalues --- 0.00960 0.01035 0.01354 0.01530 0.02254 Eigenvalues --- 0.02644 0.02854 0.03231 0.03329 0.03766 Eigenvalues --- 0.04289 0.04544 0.04837 0.05309 0.06584 Eigenvalues --- 0.06956 0.07023 0.07423 0.07689 0.08405 Eigenvalues --- 0.08426 0.09171 0.09386 0.10658 0.10840 Eigenvalues --- 0.11670 0.12290 0.13209 0.14476 0.15806 Eigenvalues --- 0.15982 0.19950 0.20953 0.21536 0.24311 Eigenvalues --- 0.24757 0.24892 0.25608 0.28070 0.28393 Eigenvalues --- 0.29571 0.30453 0.30668 0.35600 0.35606 Eigenvalues --- 0.35824 0.35825 0.35885 0.35889 0.36020 Eigenvalues --- 0.36045 0.37070 0.37078 0.38942 0.57944 Eigenvalues --- 0.59734 1.10342 1.116531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 R13 R7 R12 1 0.53672 0.52953 0.30573 -0.19611 -0.18121 R17 D49 D68 D18 D46 1 -0.18092 -0.13515 0.13299 -0.11200 -0.10644 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07478 -0.01023 0.00148 -0.12259 2 R2 -0.00075 0.00212 -0.00020 0.00298 3 R3 -0.00010 -0.01184 0.00012 0.00393 4 R4 0.07439 -0.01132 -0.00042 0.00445 5 R5 -0.00186 0.00296 0.00084 0.00585 6 R6 -0.00010 -0.01199 0.00018 0.00960 7 R7 -0.00509 -0.19611 -0.00006 0.01035 8 R8 0.00083 -0.00581 -0.00520 0.01354 9 R9 -0.38907 0.52953 0.00050 0.01530 10 R10 0.00083 -0.00588 0.00003 0.02254 11 R11 -0.40933 0.53672 0.00007 0.02644 12 R12 0.01196 -0.18121 0.00104 0.02854 13 R13 -0.24498 0.30573 0.00001 0.03231 14 R14 -0.00009 0.00170 0.00018 0.03329 15 R15 0.00027 0.00270 -0.00222 0.03766 16 R16 -0.02544 -0.00660 -0.00406 0.04289 17 R17 0.01245 -0.18092 -0.00542 0.04544 18 R18 0.00026 0.00230 -0.00025 0.04837 19 R19 -0.02403 -0.00634 0.00177 0.05309 20 R20 -0.00009 0.00159 0.00273 0.06584 21 R21 0.00021 -0.00019 -0.00004 0.06956 22 R22 -0.00016 -0.00051 0.00118 0.07023 23 R23 -0.08715 0.03001 -0.00011 0.07423 24 R24 0.00022 0.00009 0.00011 0.07689 25 R25 -0.00016 -0.00041 -0.00033 0.08405 26 A1 -0.07426 0.01179 -0.00119 0.08426 27 A2 0.06131 -0.03341 0.00470 0.09171 28 A3 0.00401 0.02336 0.00236 0.09386 29 A4 0.05161 -0.05411 0.00151 0.10658 30 A5 -0.07541 0.01174 0.00006 0.10840 31 A6 0.06219 -0.03298 0.00260 0.11670 32 A7 0.00512 0.02270 0.00369 0.12290 33 A8 0.03920 0.01839 0.00029 0.13209 34 A9 -0.14668 -0.00454 0.00001 0.14476 35 A10 0.04015 -0.04856 -0.00005 0.15806 36 A11 0.06423 0.03416 -0.00009 0.15982 37 A12 0.04218 -0.00291 -0.00020 0.19950 38 A13 -0.00426 -0.05466 -0.00287 0.20953 39 A14 0.03815 0.01774 0.00171 0.21536 40 A15 -0.14388 -0.00231 0.00049 0.24311 41 A16 0.04711 -0.04957 -0.00011 0.24757 42 A17 0.06346 0.03241 0.00000 0.24892 43 A18 0.02420 -0.00078 0.00306 0.25608 44 A19 0.00659 -0.05653 -0.00673 0.28070 45 A20 0.05699 -0.00376 0.00016 0.28393 46 A21 -0.00816 -0.00304 0.00006 0.29571 47 A22 -0.05114 0.00322 -0.00323 0.30453 48 A23 0.02195 -0.03829 -0.00106 0.30668 49 A24 0.02989 -0.01227 -0.00197 0.35600 50 A25 0.02644 -0.05431 -0.00039 0.35606 51 A26 0.06876 -0.00008 -0.00001 0.35824 52 A27 -0.12915 0.04060 -0.00031 0.35825 53 A28 0.02693 0.00251 -0.00069 0.35885 54 A29 0.01431 -0.03306 -0.00175 0.35889 55 A30 0.04686 -0.01781 0.00007 0.36020 56 A31 0.01877 -0.05266 0.00074 0.36045 57 A32 0.06979 -0.00031 -0.00006 0.37070 58 A33 -0.13066 0.03811 -0.00057 0.37078 59 A34 0.02708 0.00448 -0.01951 0.38942 60 A35 0.05752 -0.00418 -0.00063 0.57944 61 A36 -0.05127 0.00273 -0.01509 0.59734 62 A37 -0.00846 -0.00256 0.00016 1.10342 63 A38 0.01903 0.00636 -0.00168 1.11653 64 A39 0.01444 -0.01645 0.000001000.00000 65 A40 0.02408 0.01603 0.000001000.00000 66 A41 -0.00058 -0.00401 0.000001000.00000 67 A42 -0.04525 0.00300 0.000001000.00000 68 A43 -0.01086 -0.00728 0.000001000.00000 69 A44 0.02570 0.01574 0.000001000.00000 70 A45 0.01866 0.00572 0.000001000.00000 71 A46 0.01376 -0.01586 0.000001000.00000 72 A47 -0.04576 0.00376 0.000001000.00000 73 A48 -0.01133 -0.00758 0.000001000.00000 74 A49 -0.00039 -0.00412 0.000001000.00000 75 D1 -0.23255 0.06235 0.000001000.00000 76 D2 -0.12630 0.04035 0.000001000.00000 77 D3 0.13654 -0.03355 0.000001000.00000 78 D4 0.06888 0.07724 0.000001000.00000 79 D5 0.08273 -0.01779 0.000001000.00000 80 D6 0.02048 -0.01254 0.000001000.00000 81 D7 -0.04718 0.09825 0.000001000.00000 82 D8 -0.03333 0.00322 0.000001000.00000 83 D9 0.23188 -0.06422 0.000001000.00000 84 D10 0.12550 -0.04387 0.000001000.00000 85 D11 -0.13567 0.03704 0.000001000.00000 86 D12 -0.06818 -0.07299 0.000001000.00000 87 D13 -0.06544 0.01950 0.000001000.00000 88 D14 -0.01950 0.01753 0.000001000.00000 89 D15 0.04798 -0.09250 0.000001000.00000 90 D16 0.05073 -0.00001 0.000001000.00000 91 D17 0.00029 -0.00237 0.000001000.00000 92 D18 0.13875 -0.11200 0.000001000.00000 93 D19 0.07817 -0.05133 0.000001000.00000 94 D20 -0.13989 0.10483 0.000001000.00000 95 D21 -0.00144 -0.00480 0.000001000.00000 96 D22 -0.06201 0.05587 0.000001000.00000 97 D23 -0.07733 0.04606 0.000001000.00000 98 D24 0.06112 -0.06357 0.000001000.00000 99 D25 0.00055 -0.00290 0.000001000.00000 100 D26 0.01258 -0.01877 0.000001000.00000 101 D27 -0.07006 -0.00801 0.000001000.00000 102 D28 -0.11520 0.00588 0.000001000.00000 103 D29 0.07991 -0.01811 0.000001000.00000 104 D30 -0.00273 -0.00735 0.000001000.00000 105 D31 -0.04788 0.00654 0.000001000.00000 106 D32 0.15836 -0.00422 0.000001000.00000 107 D33 0.07572 0.00654 0.000001000.00000 108 D34 0.03057 0.02043 0.000001000.00000 109 D35 -0.01167 0.02079 0.000001000.00000 110 D36 0.06946 0.00957 0.000001000.00000 111 D37 0.11195 -0.00532 0.000001000.00000 112 D38 -0.07660 0.02077 0.000001000.00000 113 D39 0.00453 0.00954 0.000001000.00000 114 D40 0.04702 -0.00535 0.000001000.00000 115 D41 -0.15324 0.00842 0.000001000.00000 116 D42 -0.07211 -0.00281 0.000001000.00000 117 D43 -0.02962 -0.01769 0.000001000.00000 118 D44 0.06061 -0.02798 0.000001000.00000 119 D45 -0.00121 0.00954 0.000001000.00000 120 D46 0.08236 -0.10644 0.000001000.00000 121 D47 0.03776 -0.05669 0.000001000.00000 122 D48 -0.02406 -0.01916 0.000001000.00000 123 D49 0.05951 -0.13515 0.000001000.00000 124 D50 0.00064 0.00397 0.000001000.00000 125 D51 -0.01909 -0.03095 0.000001000.00000 126 D52 0.01995 0.03316 0.000001000.00000 127 D53 0.00022 -0.00175 0.000001000.00000 128 D54 -0.02274 0.00448 0.000001000.00000 129 D55 -0.03933 0.01503 0.000001000.00000 130 D56 -0.04956 0.02551 0.000001000.00000 131 D57 -0.03586 0.07226 0.000001000.00000 132 D58 -0.05245 0.08281 0.000001000.00000 133 D59 -0.06268 0.09328 0.000001000.00000 134 D60 0.03351 -0.03893 0.000001000.00000 135 D61 0.01691 -0.02838 0.000001000.00000 136 D62 0.00668 -0.01791 0.000001000.00000 137 D63 -0.07518 0.02437 0.000001000.00000 138 D64 -0.05216 0.05888 0.000001000.00000 139 D65 0.00126 -0.01640 0.000001000.00000 140 D66 0.02428 0.01811 0.000001000.00000 141 D67 -0.08349 0.09848 0.000001000.00000 142 D68 -0.06048 0.13299 0.000001000.00000 143 D69 0.06558 -0.02387 0.000001000.00000 144 D70 0.03901 -0.00252 0.000001000.00000 145 D71 0.05533 -0.01322 0.000001000.00000 146 D72 0.06393 -0.08509 0.000001000.00000 147 D73 0.03737 -0.06373 0.000001000.00000 148 D74 0.05369 -0.07444 0.000001000.00000 149 D75 -0.00625 0.02444 0.000001000.00000 150 D76 -0.03282 0.04579 0.000001000.00000 151 D77 -0.01650 0.03509 0.000001000.00000 152 D78 -0.00006 -0.00429 0.000001000.00000 153 D79 -0.00849 -0.02683 0.000001000.00000 154 D80 0.02587 -0.01940 0.000001000.00000 155 D81 0.00812 0.01874 0.000001000.00000 156 D82 -0.00031 -0.00380 0.000001000.00000 157 D83 0.03405 0.00363 0.000001000.00000 158 D84 -0.02611 0.01115 0.000001000.00000 159 D85 -0.03453 -0.01138 0.000001000.00000 160 D86 -0.00018 -0.00396 0.000001000.00000 RFO step: Lambda0=1.781025751D-05 Lambda=-4.96300546D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02648248 RMS(Int)= 0.00077347 Iteration 2 RMS(Cart)= 0.00070026 RMS(Int)= 0.00032370 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00032370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64342 -0.00452 0.00000 -0.00403 -0.00408 2.63934 R2 2.79783 0.00028 0.00000 -0.00016 -0.00012 2.79771 R3 2.25159 -0.00008 0.00000 0.00035 0.00035 2.25194 R4 2.64077 -0.00438 0.00000 -0.00364 -0.00371 2.63706 R5 2.79915 0.00024 0.00000 -0.00001 -0.00001 2.79915 R6 2.25147 -0.00030 0.00000 0.00024 0.00024 2.25171 R7 2.64365 -0.01937 0.00000 -0.04077 -0.04100 2.60265 R8 2.00944 -0.00024 0.00000 -0.00054 -0.00054 2.00890 R9 4.24872 0.00133 0.00000 -0.01940 -0.01948 4.22924 R10 2.00937 -0.00020 0.00000 -0.00059 -0.00059 2.00878 R11 4.27739 0.00106 0.00000 -0.02180 -0.02190 4.25549 R12 2.59026 0.00121 0.00000 0.00460 0.00474 2.59500 R13 2.64098 -0.00846 0.00000 -0.01004 -0.00967 2.63130 R14 2.02806 -0.00006 0.00000 -0.00022 -0.00022 2.02784 R15 2.02962 -0.00024 0.00000 -0.00001 -0.00001 2.02961 R16 2.86847 0.00133 0.00000 0.00143 0.00139 2.86986 R17 2.59065 0.00136 0.00000 0.00496 0.00517 2.59583 R18 2.02991 -0.00030 0.00000 -0.00010 -0.00010 2.02981 R19 2.87057 0.00113 0.00000 0.00077 0.00077 2.87134 R20 2.02794 -0.00005 0.00000 -0.00014 -0.00014 2.02780 R21 2.03873 -0.00040 0.00000 -0.00040 -0.00040 2.03834 R22 2.05018 -0.00003 0.00000 -0.00017 -0.00017 2.05001 R23 2.95651 -0.00593 0.00000 -0.01453 -0.01459 2.94192 R24 2.03832 -0.00021 0.00000 -0.00041 -0.00041 2.03791 R25 2.04983 -0.00001 0.00000 -0.00012 -0.00012 2.04971 A1 1.85555 0.00398 0.00000 0.00668 0.00635 1.86190 A2 2.13608 -0.00374 0.00000 -0.00292 -0.00357 2.13250 A3 2.28825 -0.00002 0.00000 0.00088 0.00023 2.28848 A4 1.94400 -0.00790 0.00000 -0.01803 -0.01782 1.92618 A5 1.85491 0.00391 0.00000 0.00649 0.00621 1.86112 A6 2.13858 -0.00371 0.00000 -0.00339 -0.00391 2.13467 A7 2.28697 0.00000 0.00000 0.00067 0.00016 2.28713 A8 1.88365 0.00007 0.00000 0.00144 0.00148 1.88513 A9 2.09243 -0.00019 0.00000 -0.00374 -0.00389 2.08854 A10 1.67788 0.00085 0.00000 0.00679 0.00681 1.68469 A11 2.21223 -0.00057 0.00000 -0.00448 -0.00451 2.20771 A12 1.87644 0.00065 0.00000 -0.00154 -0.00158 1.87486 A13 1.57257 0.00006 0.00000 0.00903 0.00909 1.58167 A14 1.88305 -0.00003 0.00000 0.00144 0.00152 1.88457 A15 2.09334 -0.00007 0.00000 -0.00302 -0.00317 2.09017 A16 1.68595 0.00107 0.00000 0.00908 0.00906 1.69501 A17 2.21495 -0.00063 0.00000 -0.00490 -0.00496 2.20999 A18 1.87456 0.00071 0.00000 -0.00085 -0.00090 1.87366 A19 1.56152 -0.00005 0.00000 0.00613 0.00621 1.56773 A20 2.08813 -0.00141 0.00000 -0.01280 -0.01284 2.07529 A21 2.09380 0.00136 0.00000 0.00495 0.00333 2.09713 A22 2.09255 -0.00028 0.00000 -0.00259 -0.00411 2.08844 A23 1.63136 -0.00003 0.00000 0.01125 0.01124 1.64260 A24 1.73942 -0.00009 0.00000 -0.01904 -0.01913 1.72029 A25 1.70337 0.00120 0.00000 0.01825 0.01821 1.72157 A26 2.09240 -0.00119 0.00000 -0.00120 -0.00123 2.09116 A27 2.08259 0.00203 0.00000 0.00701 0.00684 2.08942 A28 2.03406 -0.00125 0.00000 -0.00986 -0.00973 2.02433 A29 1.62601 0.00003 0.00000 0.01493 0.01499 1.64100 A30 1.73567 -0.00010 0.00000 -0.01892 -0.01901 1.71665 A31 1.71178 0.00116 0.00000 0.01773 0.01765 1.72943 A32 2.09255 -0.00117 0.00000 -0.00119 -0.00123 2.09132 A33 2.08469 0.00197 0.00000 0.00578 0.00558 2.09027 A34 2.03219 -0.00121 0.00000 -0.01002 -0.00991 2.02228 A35 2.08774 -0.00123 0.00000 -0.01271 -0.01307 2.07467 A36 2.09396 -0.00042 0.00000 -0.00327 -0.00524 2.08872 A37 2.09388 0.00130 0.00000 0.00451 0.00247 2.09635 A38 1.92801 0.00178 0.00000 0.01274 0.01276 1.94076 A39 1.85532 0.00039 0.00000 -0.00183 -0.00195 1.85337 A40 1.97196 -0.00151 0.00000 -0.00874 -0.00884 1.96312 A41 1.85263 -0.00033 0.00000 0.00234 0.00235 1.85498 A42 1.93822 -0.00053 0.00000 0.00648 0.00655 1.94477 A43 1.91195 0.00030 0.00000 -0.01106 -0.01115 1.90080 A44 1.97377 -0.00158 0.00000 -0.00988 -0.00994 1.96383 A45 1.92902 0.00186 0.00000 0.01417 0.01418 1.94320 A46 1.85595 0.00034 0.00000 -0.00256 -0.00271 1.85324 A47 1.93551 -0.00052 0.00000 0.00687 0.00694 1.94245 A48 1.91154 0.00031 0.00000 -0.01084 -0.01096 1.90058 A49 1.85229 -0.00032 0.00000 0.00218 0.00220 1.85449 D1 -0.07431 0.00041 0.00000 -0.02280 -0.02271 -0.09702 D2 -3.13750 -0.00231 0.00000 -0.07773 -0.07749 3.06820 D3 0.03488 0.00009 0.00000 0.01555 0.01567 0.05055 D4 2.75904 -0.00164 0.00000 0.00060 0.00070 2.75973 D5 -1.89749 -0.00108 0.00000 0.01258 0.01271 -1.88478 D6 3.08858 0.00294 0.00000 0.07694 0.07702 -3.11758 D7 -0.47045 0.00121 0.00000 0.06199 0.06205 -0.40840 D8 1.15621 0.00176 0.00000 0.07397 0.07406 1.23027 D9 0.08278 -0.00054 0.00000 0.02128 0.02120 0.10398 D10 -3.13001 0.00199 0.00000 0.07054 0.07032 -3.05970 D11 -0.05811 0.00012 0.00000 -0.01177 -0.01188 -0.06999 D12 -2.77520 0.00170 0.00000 0.00345 0.00336 -2.77184 D13 1.87330 0.00116 0.00000 -0.01046 -0.01058 1.86272 D14 -3.12011 -0.00253 0.00000 -0.06665 -0.06672 3.09635 D15 0.44598 -0.00094 0.00000 -0.05143 -0.05148 0.39450 D16 -1.18870 -0.00148 0.00000 -0.06534 -0.06542 -1.25412 D17 0.01417 -0.00019 0.00000 -0.00241 -0.00240 0.01176 D18 -2.67254 0.00151 0.00000 0.01313 0.01316 -2.65938 D19 1.81469 0.00129 0.00000 0.00802 0.00803 1.82272 D20 2.69383 -0.00177 0.00000 -0.01859 -0.01862 2.67522 D21 0.00713 -0.00008 0.00000 -0.00305 -0.00305 0.00408 D22 -1.78882 -0.00030 0.00000 -0.00815 -0.00819 -1.79701 D23 -1.77830 -0.00143 0.00000 -0.00999 -0.01001 -1.78831 D24 1.81818 0.00026 0.00000 0.00554 0.00556 1.82374 D25 0.02223 0.00004 0.00000 0.00044 0.00042 0.02265 D26 -2.96156 -0.00179 0.00000 -0.01221 -0.01247 -2.97403 D27 1.20956 -0.00058 0.00000 -0.01127 -0.01133 1.19823 D28 -0.86126 0.00040 0.00000 -0.00076 -0.00070 -0.86196 D29 -1.02410 -0.00124 0.00000 -0.00844 -0.00867 -1.03276 D30 -3.13616 -0.00003 0.00000 -0.00750 -0.00753 3.13950 D31 1.07620 0.00095 0.00000 0.00301 0.00311 1.07931 D32 1.22566 -0.00166 0.00000 -0.01000 -0.01023 1.21542 D33 -0.88640 -0.00045 0.00000 -0.00906 -0.00909 -0.89549 D34 -2.95723 0.00052 0.00000 0.00145 0.00154 -2.95569 D35 2.92225 0.00179 0.00000 0.01394 0.01416 2.93641 D36 -1.24716 0.00055 0.00000 0.01204 0.01212 -1.23504 D37 0.82431 -0.00046 0.00000 0.00196 0.00193 0.82624 D38 0.98282 0.00125 0.00000 0.00913 0.00928 0.99210 D39 3.09659 0.00000 0.00000 0.00724 0.00724 3.10383 D40 -1.11512 -0.00100 0.00000 -0.00284 -0.00295 -1.11807 D41 -1.26497 0.00178 0.00000 0.01219 0.01237 -1.25260 D42 0.84881 0.00053 0.00000 0.01030 0.01033 0.85913 D43 2.92027 -0.00047 0.00000 0.00021 0.00014 2.92042 D44 -1.17311 0.00020 0.00000 -0.00349 -0.00373 -1.17684 D45 -2.97472 0.00056 0.00000 0.01223 0.01212 -2.96260 D46 0.58472 0.00192 0.00000 0.02541 0.02536 0.61009 D47 1.82694 -0.00249 0.00000 -0.08816 -0.08834 1.73861 D48 0.02533 -0.00213 0.00000 -0.07244 -0.07249 -0.04716 D49 -2.69841 -0.00077 0.00000 -0.05927 -0.05924 -2.75765 D50 -0.00349 0.00030 0.00000 0.01041 0.01031 0.00683 D51 3.00587 -0.00269 0.00000 -0.08849 -0.08805 2.91782 D52 -3.00364 0.00285 0.00000 0.09440 0.09388 -2.90976 D53 0.00571 -0.00014 0.00000 -0.00450 -0.00448 0.00122 D54 -1.01907 -0.00048 0.00000 -0.01788 -0.01769 -1.03676 D55 -3.02159 -0.00119 0.00000 -0.02592 -0.02575 -3.04734 D56 1.16408 -0.00093 0.00000 -0.00595 -0.00575 1.15833 D57 -2.73532 -0.00160 0.00000 -0.04325 -0.04334 -2.77866 D58 1.54535 -0.00230 0.00000 -0.05129 -0.05139 1.49395 D59 -0.55217 -0.00205 0.00000 -0.03132 -0.03139 -0.58356 D60 0.81048 -0.00026 0.00000 -0.03236 -0.03239 0.77809 D61 -1.19204 -0.00097 0.00000 -0.04041 -0.04044 -1.23248 D62 2.99362 -0.00071 0.00000 -0.02044 -0.02044 2.97318 D63 1.19137 -0.00064 0.00000 -0.00982 -0.00961 1.18176 D64 -1.81799 0.00249 0.00000 0.08968 0.08979 -1.72819 D65 2.98539 -0.00095 0.00000 -0.02316 -0.02304 2.96235 D66 -0.02396 0.00218 0.00000 0.07633 0.07636 0.05239 D67 -0.57344 -0.00234 0.00000 -0.04011 -0.04012 -0.61356 D68 2.70039 0.00079 0.00000 0.05938 0.05929 2.75967 D69 -1.18110 0.00083 0.00000 0.00394 0.00371 -1.17740 D70 1.00062 0.00040 0.00000 0.01665 0.01645 1.01707 D71 3.00360 0.00114 0.00000 0.02483 0.02463 3.02823 D72 0.53432 0.00200 0.00000 0.03319 0.03329 0.56760 D73 2.71604 0.00157 0.00000 0.04591 0.04603 2.76207 D74 -1.56417 0.00231 0.00000 0.05409 0.05421 -1.50996 D75 -3.01046 0.00064 0.00000 0.01871 0.01871 -2.99175 D76 -0.82873 0.00021 0.00000 0.03143 0.03146 -0.79728 D77 1.17424 0.00095 0.00000 0.03961 0.03964 1.21388 D78 0.01008 0.00005 0.00000 0.00161 0.00161 0.01169 D79 -2.16813 -0.00081 0.00000 -0.01507 -0.01506 -2.18319 D80 2.07653 -0.00031 0.00000 -0.01520 -0.01515 2.06138 D81 2.18768 0.00085 0.00000 0.01693 0.01692 2.20460 D82 0.00947 -0.00001 0.00000 0.00026 0.00025 0.00973 D83 -2.02906 0.00049 0.00000 0.00012 0.00017 -2.02889 D84 -2.05471 0.00032 0.00000 0.01687 0.01682 -2.03789 D85 2.05027 -0.00055 0.00000 0.00020 0.00015 2.05042 D86 0.01174 -0.00004 0.00000 0.00006 0.00007 0.01181 Item Value Threshold Converged? Maximum Force 0.019367 0.000450 NO RMS Force 0.002297 0.000300 NO Maximum Displacement 0.130717 0.001800 NO RMS Displacement 0.026472 0.001200 NO Predicted change in Energy=-2.778309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.592361 -1.118729 -0.303844 2 8 0 2.135780 0.039153 0.257150 3 6 0 1.563487 1.173276 -0.320423 4 6 0 0.483697 0.694844 -1.214429 5 6 0 0.507630 -0.682208 -1.211938 6 1 0 0.136560 1.319710 -2.001286 7 1 0 0.186286 -1.323440 -1.996497 8 8 0 1.930479 2.275985 -0.057463 9 8 0 1.983475 -2.207110 -0.016543 10 6 0 -2.160788 -0.713632 -0.683664 11 6 0 -1.216557 -1.381629 0.056556 12 6 0 -1.223494 1.337674 0.082097 13 6 0 -2.167264 0.678686 -0.667538 14 1 0 -2.740530 -1.238859 -1.418203 15 1 0 -1.089428 -2.440503 -0.070520 16 1 0 -1.106209 2.400404 -0.020902 17 1 0 -2.752731 1.215607 -1.388931 18 6 0 -0.764399 -0.812448 1.389945 19 1 0 0.194924 -1.211749 1.679297 20 1 0 -1.476505 -1.167280 2.127392 21 6 0 -0.759437 0.744297 1.401670 22 1 0 0.205863 1.130713 1.687783 23 1 0 -1.460466 1.092140 2.152700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396678 0.000000 3 C 2.292246 1.395472 0.000000 4 C 2.312433 2.307564 1.481246 0.000000 5 C 1.480482 2.308561 2.313537 1.377261 0.000000 6 H 3.308572 3.276772 2.209720 1.063065 2.183675 7 H 2.209983 3.276600 3.307491 2.184846 1.063002 8 O 3.420397 2.268159 1.191553 2.435520 3.479686 9 O 1.191673 2.267996 3.419904 3.479310 2.435655 10 C 3.794008 4.462322 4.190775 3.042831 2.720389 11 C 2.844121 3.646508 3.794509 2.969513 2.251908 12 C 3.756582 3.605762 2.820693 2.238015 2.958249 13 C 4.183032 4.447498 3.779366 2.706833 3.050157 14 H 4.475508 5.312111 5.054511 3.765152 3.301961 15 H 2.998920 4.081425 4.489968 3.689668 2.635343 16 H 4.443719 4.020362 2.953445 2.619398 3.677709 17 H 5.050383 5.290668 4.446711 3.282699 3.776637 18 C 2.918398 3.227923 3.505355 3.257673 2.899106 19 H 2.427825 2.711860 3.400028 3.477375 2.955916 20 H 3.915508 4.242863 4.550994 4.298565 3.914487 21 C 3.451174 3.192090 2.923287 2.896861 3.235943 22 H 3.308919 2.638711 2.424428 2.947882 3.433093 23 H 4.499145 4.199390 3.907328 3.908347 4.282815 6 7 8 9 10 6 H 0.000000 7 H 2.643622 0.000000 8 O 2.812660 4.444988 0.000000 9 O 4.448456 2.816199 4.483596 0.000000 10 C 3.338925 2.757563 5.105723 4.455384 0.000000 11 C 3.655526 2.487244 4.826487 3.305596 1.373215 12 C 2.488082 3.659175 3.293546 4.781200 2.381758 13 C 2.738138 3.363605 4.440164 5.097082 1.392427 14 H 3.894086 2.984599 6.002006 5.021791 1.073085 15 H 4.401148 2.566060 5.600471 3.082226 2.122697 16 H 2.575713 4.409142 3.039456 5.547554 3.353895 17 H 2.955304 3.931122 4.982938 6.002507 2.137700 18 C 4.105882 3.554279 4.346928 3.387344 2.501903 19 H 4.467481 3.677500 4.265300 2.658107 3.373586 20 H 5.082625 4.449238 5.313869 4.201091 2.928493 21 C 3.565673 4.088700 3.422103 4.271499 2.904817 22 H 3.694557 4.426869 2.707736 4.147975 3.824449 23 H 4.456218 5.075693 4.217205 5.239408 3.434564 11 12 13 14 15 11 C 0.000000 12 C 2.719432 0.000000 13 C 2.381817 1.373652 0.000000 14 H 2.125510 3.345269 2.137548 0.000000 15 H 1.074022 3.783635 3.353729 2.446699 0.000000 16 H 3.784435 1.074131 2.123273 4.227019 4.841191 17 H 3.345878 2.125416 1.073063 2.454671 4.227520 18 C 1.518663 2.558175 2.902541 3.460147 2.211146 19 H 2.157412 3.326037 3.829009 4.267568 2.494245 20 H 2.098065 3.243770 3.419995 3.764854 2.569385 21 C 2.556923 1.519447 2.503578 3.976094 3.524087 22 H 3.316028 2.159658 3.373958 4.893184 4.186047 23 H 3.251592 2.098533 2.936708 4.452356 4.190459 16 17 18 19 20 16 H 0.000000 17 H 2.446688 0.000000 18 C 3.525584 3.973490 0.000000 19 H 4.198961 4.898444 1.078641 0.000000 20 H 4.180987 4.435248 1.084817 1.731023 0.000000 21 C 2.210577 3.461619 1.556797 2.194083 2.166791 22 H 2.500651 4.269269 2.192257 2.342503 2.881733 23 H 2.561561 3.772048 2.166509 2.876167 2.259619 21 22 23 21 C 0.000000 22 H 1.078416 0.000000 23 H 1.084658 1.730401 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417134 1.162058 -0.214995 2 8 0 -1.982911 0.028611 0.373141 3 6 0 -1.459405 -1.129765 -0.202575 4 6 0 -0.386327 -0.696168 -1.127014 5 6 0 -0.367684 0.680888 -1.141794 6 1 0 -0.076932 -1.341118 -1.913411 7 1 0 -0.044932 1.302159 -1.941685 8 8 0 -1.854077 -2.217210 0.082904 9 8 0 -1.767721 2.265526 0.067021 10 6 0 2.311937 0.635624 -0.674776 11 6 0 1.406143 1.341712 0.078017 12 6 0 1.329737 -1.375973 0.138569 13 6 0 2.275808 -0.755918 -0.640792 14 1 0 2.890470 1.133517 -1.429040 15 1 0 1.308851 2.402399 -0.059823 16 1 0 1.177358 -2.435712 0.052020 17 1 0 2.827585 -1.319596 -1.368303 18 6 0 0.967591 0.803236 1.428593 19 1 0 0.027998 1.235736 1.734492 20 1 0 1.707173 1.144700 2.145007 21 6 0 0.914857 -0.752340 1.460566 22 1 0 -0.055035 -1.104970 1.773527 23 1 0 1.621997 -1.112646 2.199900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2027638 0.9021270 0.6868056 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5448799557 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000656 -0.004423 -0.002348 Ang= -0.58 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603540499 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000420040 0.000313203 -0.000151863 2 8 -0.000393889 -0.000102056 0.000872245 3 6 0.000279076 -0.000228096 -0.000345940 4 6 -0.002199376 0.000613368 0.001502934 5 6 -0.002579524 -0.000892270 0.001638038 6 1 0.000963506 -0.000044383 -0.000781632 7 1 0.000795250 0.000120099 -0.000738834 8 8 0.000167451 -0.000727564 -0.000101621 9 8 0.000240558 0.000775370 -0.000309770 10 6 -0.001815868 -0.000476099 0.001761407 11 6 0.002542076 0.000299894 -0.002164841 12 6 0.002448468 0.000201161 -0.001913520 13 6 -0.001642482 0.000216550 0.001561795 14 1 0.000592919 0.000068227 -0.000449418 15 1 0.000060741 -0.000020750 0.000244675 16 1 -0.000027641 0.000016826 0.000211790 17 1 0.000524875 -0.000050428 -0.000430749 18 6 -0.000050159 -0.000234578 -0.000281758 19 1 0.000086362 -0.000662227 0.000218578 20 1 -0.000279362 0.000329033 -0.000099468 21 6 0.000021795 0.000149392 -0.000323834 22 1 0.000171388 0.000665447 0.000204853 23 1 -0.000326203 -0.000330120 -0.000123066 ------------------------------------------------------------------- Cartesian Forces: Max 0.002579524 RMS 0.000922448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001494078 RMS 0.000325636 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 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11697 0.00297 0.00422 0.00483 0.00986 Eigenvalues --- 0.01034 0.01094 0.01181 0.01529 0.02279 Eigenvalues --- 0.02667 0.02878 0.03208 0.03346 0.03715 Eigenvalues --- 0.04355 0.04656 0.04876 0.05318 0.06504 Eigenvalues --- 0.06945 0.07023 0.07373 0.07611 0.08338 Eigenvalues --- 0.08352 0.09190 0.09427 0.10588 0.10764 Eigenvalues --- 0.11628 0.12475 0.13230 0.14207 0.15521 Eigenvalues --- 0.15743 0.19917 0.21035 0.21539 0.24358 Eigenvalues --- 0.24736 0.24990 0.25662 0.28302 0.28348 Eigenvalues --- 0.29548 0.30453 0.30713 0.35606 0.35626 Eigenvalues --- 0.35824 0.35825 0.35885 0.35899 0.36020 Eigenvalues --- 0.36046 0.37070 0.37078 0.39267 0.57847 Eigenvalues --- 0.59892 1.10342 1.116691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 R13 R7 R12 1 0.52654 0.51938 0.31504 -0.18560 -0.18273 R17 D49 D68 D18 D20 1 -0.18159 -0.13821 0.13610 -0.12027 0.11177 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07340 -0.01087 -0.00196 -0.11697 2 R2 -0.00020 0.00248 -0.00028 0.00297 3 R3 -0.00015 -0.01260 0.00011 0.00422 4 R4 0.07315 -0.01187 0.00018 0.00483 5 R5 -0.00113 0.00305 -0.00032 0.00986 6 R6 -0.00014 -0.01265 -0.00081 0.01034 7 R7 -0.00144 -0.18560 0.00180 0.01094 8 R8 0.00115 -0.00517 0.00009 0.01181 9 R9 -0.39516 0.51938 -0.00017 0.01529 10 R10 0.00115 -0.00528 0.00002 0.02279 11 R11 -0.41498 0.52654 0.00005 0.02667 12 R12 0.01427 -0.18273 -0.00030 0.02878 13 R13 -0.24230 0.31504 -0.00010 0.03208 14 R14 -0.00012 0.00167 0.00005 0.03346 15 R15 0.00037 0.00278 0.00034 0.03715 16 R16 -0.02424 -0.00834 -0.00015 0.04355 17 R17 0.01441 -0.18159 -0.00029 0.04656 18 R18 0.00036 0.00238 -0.00004 0.04876 19 R19 -0.02299 -0.00771 0.00004 0.05318 20 R20 -0.00012 0.00162 0.00057 0.06504 21 R21 0.00030 0.00103 0.00009 0.06945 22 R22 -0.00022 -0.00043 -0.00008 0.07023 23 R23 -0.08517 0.03722 0.00004 0.07373 24 R24 0.00031 0.00150 0.00007 0.07611 25 R25 -0.00021 -0.00030 -0.00005 0.08338 26 A1 -0.07306 0.01264 0.00009 0.08352 27 A2 0.06310 -0.03527 -0.00022 0.09190 28 A3 0.00731 0.02275 -0.00032 0.09427 29 A4 0.04807 -0.05079 -0.00006 0.10588 30 A5 -0.07416 0.01257 0.00006 0.10764 31 A6 0.06367 -0.03485 -0.00064 0.11628 32 A7 0.00802 0.02236 -0.00124 0.12475 33 A8 0.03713 0.01709 0.00004 0.13230 34 A9 -0.14517 -0.00235 -0.00011 0.14207 35 A10 0.04256 -0.05246 -0.00003 0.15521 36 A11 0.06133 0.03843 -0.00014 0.15743 37 A12 0.04163 -0.00085 -0.00002 0.19917 38 A13 -0.00102 -0.06008 -0.00052 0.21035 39 A14 0.03597 0.01627 0.00084 0.21539 40 A15 -0.14253 0.00041 0.00076 0.24358 41 A16 0.04934 -0.05371 -0.00003 0.24736 42 A17 0.06083 0.03655 0.00004 0.24990 43 A18 0.02399 0.00109 -0.00044 0.25662 44 A19 0.00984 -0.06206 0.00126 0.28302 45 A20 0.05495 -0.00255 0.00021 0.28348 46 A21 -0.00832 -0.00734 0.00007 0.29548 47 A22 -0.04903 0.00298 -0.00001 0.30453 48 A23 0.02517 -0.03607 -0.00074 0.30713 49 A24 0.03137 -0.01519 -0.00004 0.35606 50 A25 0.02857 -0.05874 0.00056 0.35626 51 A26 0.06745 0.00249 0.00000 0.35824 52 A27 -0.13029 0.03972 0.00002 0.35825 53 A28 0.02675 0.00389 0.00004 0.35885 54 A29 0.01724 -0.03142 0.00033 0.35899 55 A30 0.04816 -0.01895 0.00000 0.36020 56 A31 0.02128 -0.05808 -0.00002 0.36046 57 A32 0.06822 0.00212 0.00002 0.37070 58 A33 -0.13153 0.03735 -0.00003 0.37078 59 A34 0.02670 0.00616 -0.00032 0.39267 60 A35 0.05516 -0.00236 -0.00011 0.57847 61 A36 -0.04882 0.00221 -0.00069 0.59892 62 A37 -0.00879 -0.00710 -0.00005 1.10342 63 A38 0.01846 0.00178 -0.00108 1.11669 64 A39 0.01501 -0.01656 0.000001000.00000 65 A40 0.02284 0.01821 0.000001000.00000 66 A41 -0.00089 -0.00442 0.000001000.00000 67 A42 -0.04484 0.00528 0.000001000.00000 68 A43 -0.00956 -0.00705 0.000001000.00000 69 A44 0.02430 0.01831 0.000001000.00000 70 A45 0.01789 0.00081 0.000001000.00000 71 A46 0.01461 -0.01608 0.000001000.00000 72 A47 -0.04523 0.00583 0.000001000.00000 73 A48 -0.01000 -0.00723 0.000001000.00000 74 A49 -0.00072 -0.00440 0.000001000.00000 75 D1 -0.22590 0.06801 0.000001000.00000 76 D2 -0.12172 0.06317 0.000001000.00000 77 D3 0.13407 -0.03675 0.000001000.00000 78 D4 0.06259 0.08247 0.000001000.00000 79 D5 0.07936 -0.02090 0.000001000.00000 80 D6 0.01790 -0.03242 0.000001000.00000 81 D7 -0.05358 0.08680 0.000001000.00000 82 D8 -0.03682 -0.01658 0.000001000.00000 83 D9 0.22525 -0.06992 0.000001000.00000 84 D10 0.12080 -0.06598 0.000001000.00000 85 D11 -0.13318 0.04073 0.000001000.00000 86 D12 -0.06206 -0.07711 0.000001000.00000 87 D13 -0.06247 0.02350 0.000001000.00000 88 D14 -0.01694 0.03735 0.000001000.00000 89 D15 0.05417 -0.08050 0.000001000.00000 90 D16 0.05376 0.02011 0.000001000.00000 91 D17 0.00012 -0.00261 0.000001000.00000 92 D18 0.14331 -0.12027 0.000001000.00000 93 D19 0.07992 -0.05607 0.000001000.00000 94 D20 -0.14457 0.11177 0.000001000.00000 95 D21 -0.00139 -0.00589 0.000001000.00000 96 D22 -0.06477 0.05831 0.000001000.00000 97 D23 -0.07946 0.04991 0.000001000.00000 98 D24 0.06373 -0.06775 0.000001000.00000 99 D25 0.00034 -0.00355 0.000001000.00000 100 D26 0.01311 -0.01274 0.000001000.00000 101 D27 -0.06868 -0.00498 0.000001000.00000 102 D28 -0.11440 0.00812 0.000001000.00000 103 D29 0.07948 -0.01455 0.000001000.00000 104 D30 -0.00231 -0.00679 0.000001000.00000 105 D31 -0.04803 0.00632 0.000001000.00000 106 D32 0.15647 0.00206 0.000001000.00000 107 D33 0.07468 0.00982 0.000001000.00000 108 D34 0.02896 0.02292 0.000001000.00000 109 D35 -0.01179 0.01583 0.000001000.00000 110 D36 0.06841 0.00785 0.000001000.00000 111 D37 0.11142 -0.00673 0.000001000.00000 112 D38 -0.07571 0.01866 0.000001000.00000 113 D39 0.00448 0.01067 0.000001000.00000 114 D40 0.04749 -0.00391 0.000001000.00000 115 D41 -0.15097 0.00373 0.000001000.00000 116 D42 -0.07077 -0.00426 0.000001000.00000 117 D43 -0.02776 -0.01884 0.000001000.00000 118 D44 0.06163 -0.02173 0.000001000.00000 119 D45 -0.00362 0.01727 0.000001000.00000 120 D46 0.08420 -0.10410 0.000001000.00000 121 D47 0.04336 -0.05584 0.000001000.00000 122 D48 -0.02190 -0.01684 0.000001000.00000 123 D49 0.06592 -0.13821 0.000001000.00000 124 D50 0.00057 0.00138 0.000001000.00000 125 D51 -0.01235 -0.03468 0.000001000.00000 126 D52 0.01347 0.03667 0.000001000.00000 127 D53 0.00055 0.00061 0.000001000.00000 128 D54 -0.02278 0.00145 0.000001000.00000 129 D55 -0.03950 0.01515 0.000001000.00000 130 D56 -0.05019 0.02402 0.000001000.00000 131 D57 -0.03681 0.06949 0.000001000.00000 132 D58 -0.05353 0.08319 0.000001000.00000 133 D59 -0.06422 0.09206 0.000001000.00000 134 D60 0.03606 -0.04662 0.000001000.00000 135 D61 0.01934 -0.03292 0.000001000.00000 136 D62 0.00865 -0.02404 0.000001000.00000 137 D63 -0.07602 0.02185 0.000001000.00000 138 D64 -0.05769 0.05681 0.000001000.00000 139 D65 0.00386 -0.01878 0.000001000.00000 140 D66 0.02220 0.01618 0.000001000.00000 141 D67 -0.08464 0.10114 0.000001000.00000 142 D68 -0.06630 0.13610 0.000001000.00000 143 D69 0.06643 -0.02353 0.000001000.00000 144 D70 0.03921 -0.00083 0.000001000.00000 145 D71 0.05569 -0.01479 0.000001000.00000 146 D72 0.06516 -0.08619 0.000001000.00000 147 D73 0.03794 -0.06349 0.000001000.00000 148 D74 0.05442 -0.07745 0.000001000.00000 149 D75 -0.00792 0.02778 0.000001000.00000 150 D76 -0.03515 0.05048 0.000001000.00000 151 D77 -0.01866 0.03652 0.000001000.00000 152 D78 -0.00041 -0.00327 0.000001000.00000 153 D79 -0.00739 -0.02324 0.000001000.00000 154 D80 0.02584 -0.01684 0.000001000.00000 155 D81 0.00658 0.01748 0.000001000.00000 156 D82 -0.00041 -0.00249 0.000001000.00000 157 D83 0.03282 0.00391 0.000001000.00000 158 D84 -0.02655 0.01082 0.000001000.00000 159 D85 -0.03353 -0.00914 0.000001000.00000 160 D86 -0.00030 -0.00275 0.000001000.00000 RFO step: Lambda0=3.297246847D-05 Lambda=-4.39065497D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01353693 RMS(Int)= 0.00023194 Iteration 2 RMS(Cart)= 0.00021828 RMS(Int)= 0.00012030 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63934 -0.00041 0.00000 -0.00303 -0.00304 2.63630 R2 2.79771 0.00015 0.00000 0.00116 0.00113 2.79884 R3 2.25194 -0.00070 0.00000 -0.00135 -0.00135 2.25059 R4 2.63706 -0.00029 0.00000 -0.00274 -0.00272 2.63434 R5 2.79915 0.00005 0.00000 0.00090 0.00093 2.80008 R6 2.25171 -0.00064 0.00000 -0.00125 -0.00125 2.25046 R7 2.60265 -0.00006 0.00000 0.00328 0.00323 2.60588 R8 2.00890 0.00024 0.00000 0.00076 0.00076 2.00966 R9 4.22924 -0.00133 0.00000 -0.00330 -0.00332 4.22591 R10 2.00878 0.00023 0.00000 0.00066 0.00066 2.00944 R11 4.25549 -0.00149 0.00000 -0.00537 -0.00537 4.25012 R12 2.59500 0.00018 0.00000 -0.00492 -0.00481 2.59019 R13 2.63130 0.00054 0.00000 0.02180 0.02195 2.65325 R14 2.02784 -0.00005 0.00000 -0.00002 -0.00002 2.02782 R15 2.02961 0.00000 0.00000 0.00023 0.00023 2.02984 R16 2.86986 -0.00024 0.00000 -0.00211 -0.00213 2.86773 R17 2.59583 0.00034 0.00000 -0.00391 -0.00388 2.59195 R18 2.02981 -0.00001 0.00000 0.00023 0.00023 2.03004 R19 2.87134 -0.00024 0.00000 -0.00174 -0.00180 2.86954 R20 2.02780 -0.00002 0.00000 0.00009 0.00009 2.02789 R21 2.03834 0.00038 0.00000 0.00171 0.00171 2.04005 R22 2.05001 0.00001 0.00000 0.00004 0.00004 2.05005 R23 2.94192 0.00050 0.00000 0.01179 0.01168 2.95360 R24 2.03791 0.00045 0.00000 0.00169 0.00169 2.03961 R25 2.04971 0.00002 0.00000 0.00009 0.00009 2.04980 A1 1.86190 0.00036 0.00000 0.00335 0.00315 1.86504 A2 2.13250 -0.00050 0.00000 -0.00447 -0.00439 2.12812 A3 2.28848 0.00014 0.00000 0.00089 0.00097 2.28946 A4 1.92618 -0.00034 0.00000 -0.00450 -0.00470 1.92149 A5 1.86112 0.00034 0.00000 0.00342 0.00332 1.86443 A6 2.13467 -0.00053 0.00000 -0.00474 -0.00470 2.12998 A7 2.28713 0.00020 0.00000 0.00118 0.00123 2.28836 A8 1.88513 -0.00017 0.00000 -0.00262 -0.00269 1.88245 A9 2.08854 0.00014 0.00000 -0.00126 -0.00122 2.08732 A10 1.68469 -0.00015 0.00000 -0.00879 -0.00873 1.67596 A11 2.20771 -0.00018 0.00000 0.00321 0.00322 2.21093 A12 1.87486 0.00019 0.00000 0.00085 0.00078 1.87564 A13 1.58167 0.00039 0.00000 0.00771 0.00770 1.58937 A14 1.88457 -0.00024 0.00000 -0.00308 -0.00316 1.88141 A15 2.09017 0.00018 0.00000 -0.00084 -0.00077 2.08940 A16 1.69501 -0.00008 0.00000 -0.00826 -0.00823 1.68678 A17 2.20999 -0.00020 0.00000 0.00270 0.00270 2.21269 A18 1.87366 0.00024 0.00000 0.00209 0.00205 1.87571 A19 1.56773 0.00036 0.00000 0.00732 0.00731 1.57504 A20 2.07529 0.00001 0.00000 -0.00180 -0.00204 2.07325 A21 2.09713 -0.00011 0.00000 -0.00625 -0.00710 2.09004 A22 2.08844 -0.00001 0.00000 -0.00510 -0.00596 2.08247 A23 1.64260 0.00055 0.00000 0.00974 0.00977 1.65237 A24 1.72029 0.00016 0.00000 -0.00709 -0.00711 1.71318 A25 1.72157 -0.00039 0.00000 -0.00141 -0.00139 1.72018 A26 2.09116 0.00019 0.00000 0.00372 0.00369 2.09485 A27 2.08942 -0.00032 0.00000 -0.00433 -0.00425 2.08517 A28 2.02433 -0.00002 0.00000 -0.00002 -0.00008 2.02425 A29 1.64100 0.00051 0.00000 0.00921 0.00918 1.65018 A30 1.71665 0.00021 0.00000 -0.00582 -0.00584 1.71082 A31 1.72943 -0.00042 0.00000 -0.00250 -0.00245 1.72698 A32 2.09132 0.00021 0.00000 0.00355 0.00355 2.09487 A33 2.09027 -0.00037 0.00000 -0.00451 -0.00446 2.08581 A34 2.02228 0.00002 0.00000 0.00048 0.00042 2.02271 A35 2.07467 0.00001 0.00000 -0.00072 -0.00073 2.07394 A36 2.08872 -0.00003 0.00000 -0.00407 -0.00458 2.08414 A37 2.09635 -0.00010 0.00000 -0.00492 -0.00541 2.09094 A38 1.94076 -0.00017 0.00000 -0.00045 -0.00047 1.94029 A39 1.85337 -0.00003 0.00000 -0.00517 -0.00521 1.84816 A40 1.96312 0.00008 0.00000 0.00027 0.00026 1.96338 A41 1.85498 0.00001 0.00000 0.00000 0.00001 1.85499 A42 1.94477 0.00017 0.00000 0.01034 0.01032 1.95509 A43 1.90080 -0.00007 0.00000 -0.00603 -0.00602 1.89478 A44 1.96383 0.00012 0.00000 0.00031 0.00026 1.96409 A45 1.94320 -0.00019 0.00000 -0.00080 -0.00084 1.94236 A46 1.85324 -0.00006 0.00000 -0.00515 -0.00514 1.84809 A47 1.94245 0.00017 0.00000 0.01038 0.01040 1.95285 A48 1.90058 -0.00009 0.00000 -0.00613 -0.00614 1.89444 A49 1.85449 0.00004 0.00000 0.00038 0.00039 1.85488 D1 -0.09702 -0.00046 0.00000 -0.03483 -0.03482 -0.13184 D2 3.06820 -0.00048 0.00000 -0.02606 -0.02605 3.04215 D3 0.05055 0.00034 0.00000 0.02917 0.02920 0.07975 D4 2.75973 -0.00024 0.00000 0.02738 0.02740 2.78714 D5 -1.88478 0.00016 0.00000 0.03096 0.03100 -1.85378 D6 -3.11758 0.00035 0.00000 0.01921 0.01922 -3.09837 D7 -0.40840 -0.00023 0.00000 0.01743 0.01742 -0.39098 D8 1.23027 0.00018 0.00000 0.02101 0.02102 1.25129 D9 0.10398 0.00041 0.00000 0.02727 0.02722 0.13121 D10 -3.05970 0.00042 0.00000 0.02164 0.02163 -3.03807 D11 -0.06999 -0.00020 0.00000 -0.00827 -0.00827 -0.07826 D12 -2.77184 0.00029 0.00000 -0.00778 -0.00776 -2.77960 D13 1.86272 -0.00010 0.00000 -0.01144 -0.01145 1.85127 D14 3.09635 -0.00020 0.00000 -0.00187 -0.00187 3.09448 D15 0.39450 0.00030 0.00000 -0.00138 -0.00137 0.39314 D16 -1.25412 -0.00010 0.00000 -0.00503 -0.00505 -1.25917 D17 0.01176 -0.00008 0.00000 -0.01272 -0.01269 -0.00093 D18 -2.65938 0.00043 0.00000 -0.00949 -0.00946 -2.66883 D19 1.82272 -0.00016 0.00000 -0.02239 -0.02238 1.80035 D20 2.67522 -0.00052 0.00000 -0.01486 -0.01485 2.66037 D21 0.00408 0.00000 0.00000 -0.01162 -0.01161 -0.00754 D22 -1.79701 -0.00060 0.00000 -0.02453 -0.02453 -1.82154 D23 -1.78831 0.00008 0.00000 -0.00213 -0.00214 -1.79044 D24 1.82374 0.00059 0.00000 0.00110 0.00110 1.82484 D25 0.02265 0.00000 0.00000 -0.01180 -0.01182 0.01084 D26 -2.97403 0.00052 0.00000 0.01902 0.01901 -2.95502 D27 1.19823 0.00016 0.00000 0.01440 0.01443 1.21266 D28 -0.86196 0.00019 0.00000 0.01605 0.01609 -0.84587 D29 -1.03276 0.00033 0.00000 0.01305 0.01300 -1.01976 D30 3.13950 -0.00004 0.00000 0.00843 0.00842 -3.13526 D31 1.07931 -0.00001 0.00000 0.01008 0.01008 1.08939 D32 1.21542 0.00034 0.00000 0.01992 0.01990 1.23533 D33 -0.89549 -0.00002 0.00000 0.01530 0.01532 -0.88017 D34 -2.95569 0.00000 0.00000 0.01694 0.01698 -2.93871 D35 2.93641 -0.00048 0.00000 0.00126 0.00127 2.93768 D36 -1.23504 -0.00014 0.00000 0.00597 0.00591 -1.22913 D37 0.82624 -0.00021 0.00000 0.00380 0.00371 0.82995 D38 0.99210 -0.00026 0.00000 0.00722 0.00731 0.99941 D39 3.10383 0.00008 0.00000 0.01193 0.01195 3.11579 D40 -1.11807 0.00001 0.00000 0.00977 0.00976 -1.10832 D41 -1.25260 -0.00026 0.00000 0.00089 0.00093 -1.25167 D42 0.85913 0.00009 0.00000 0.00560 0.00557 0.86471 D43 2.92042 0.00001 0.00000 0.00343 0.00338 2.92379 D44 -1.17684 0.00059 0.00000 0.01315 0.01310 -1.16374 D45 -2.96260 0.00003 0.00000 0.01483 0.01476 -2.94785 D46 0.61009 0.00040 0.00000 0.01649 0.01644 0.62653 D47 1.73861 0.00001 0.00000 -0.05314 -0.05309 1.68552 D48 -0.04716 -0.00055 0.00000 -0.05145 -0.05143 -0.09858 D49 -2.75765 -0.00017 0.00000 -0.04980 -0.04974 -2.80739 D50 0.00683 -0.00002 0.00000 -0.01207 -0.01206 -0.00523 D51 2.91782 -0.00056 0.00000 -0.05973 -0.05970 2.85812 D52 -2.90976 0.00056 0.00000 0.05404 0.05398 -2.85578 D53 0.00122 0.00003 0.00000 0.00637 0.00635 0.00757 D54 -1.03676 -0.00022 0.00000 -0.00958 -0.00957 -1.04633 D55 -3.04734 -0.00012 0.00000 -0.00643 -0.00642 -3.05375 D56 1.15833 -0.00006 0.00000 0.00405 0.00404 1.16237 D57 -2.77866 -0.00055 0.00000 -0.01912 -0.01915 -2.79780 D58 1.49395 -0.00046 0.00000 -0.01596 -0.01599 1.47796 D59 -0.58356 -0.00039 0.00000 -0.00549 -0.00554 -0.58910 D60 0.77809 -0.00024 0.00000 -0.01847 -0.01848 0.75961 D61 -1.23248 -0.00015 0.00000 -0.01532 -0.01533 -1.24782 D62 2.97318 -0.00009 0.00000 -0.00484 -0.00487 2.96831 D63 1.18176 -0.00059 0.00000 -0.00103 -0.00102 1.18075 D64 -1.72819 -0.00006 0.00000 0.04673 0.04669 -1.68150 D65 2.96235 0.00000 0.00000 -0.00161 -0.00159 2.96076 D66 0.05239 0.00053 0.00000 0.04615 0.04612 0.09851 D67 -0.61356 -0.00033 0.00000 -0.00274 -0.00274 -0.61630 D68 2.75967 0.00020 0.00000 0.04502 0.04497 2.80464 D69 -1.17740 0.00008 0.00000 0.00517 0.00517 -1.17223 D70 1.01707 0.00025 0.00000 0.01862 0.01861 1.03568 D71 3.02823 0.00017 0.00000 0.01574 0.01573 3.04396 D72 0.56760 0.00033 0.00000 0.01334 0.01334 0.58094 D73 2.76207 0.00050 0.00000 0.02680 0.02678 2.78885 D74 -1.50996 0.00042 0.00000 0.02391 0.02391 -1.48605 D75 -2.99175 0.00006 0.00000 0.01306 0.01306 -2.97869 D76 -0.79728 0.00023 0.00000 0.02651 0.02650 -0.77078 D77 1.21388 0.00015 0.00000 0.02363 0.02362 1.23750 D78 0.01169 0.00001 0.00000 -0.00851 -0.00854 0.00315 D79 -2.18319 0.00004 0.00000 -0.01590 -0.01593 -2.19912 D80 2.06138 -0.00006 0.00000 -0.01865 -0.01867 2.04272 D81 2.20460 -0.00002 0.00000 -0.00072 -0.00072 2.20388 D82 0.00973 0.00001 0.00000 -0.00811 -0.00811 0.00161 D83 -2.02889 -0.00009 0.00000 -0.01086 -0.01085 -2.03974 D84 -2.03789 0.00005 0.00000 0.00160 0.00158 -2.03631 D85 2.05042 0.00008 0.00000 -0.00578 -0.00581 2.04461 D86 0.01181 -0.00002 0.00000 -0.00854 -0.00855 0.00326 Item Value Threshold Converged? Maximum Force 0.001494 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.057563 0.001800 NO RMS Displacement 0.013542 0.001200 NO Predicted change in Energy=-2.110034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.582569 -1.123057 -0.313179 2 8 0 2.105319 0.025995 0.280651 3 6 0 1.552102 1.162729 -0.306809 4 6 0 0.479576 0.696486 -1.216673 5 6 0 0.497516 -0.682367 -1.219850 6 1 0 0.146829 1.329237 -2.003988 7 1 0 0.175851 -1.321440 -2.006506 8 8 0 1.924904 2.260220 -0.033391 9 8 0 1.983562 -2.210943 -0.040978 10 6 0 -2.171961 -0.722397 -0.661574 11 6 0 -1.212957 -1.382830 0.061526 12 6 0 -1.224740 1.342581 0.078977 13 6 0 -2.176213 0.681623 -0.655270 14 1 0 -2.722140 -1.246088 -1.419556 15 1 0 -1.076367 -2.440500 -0.066785 16 1 0 -1.102514 2.404190 -0.030861 17 1 0 -2.734782 1.210297 -1.403649 18 6 0 -0.751024 -0.808977 1.388262 19 1 0 0.208235 -1.212817 1.674891 20 1 0 -1.462430 -1.160749 2.127878 21 6 0 -0.755303 0.753967 1.397685 22 1 0 0.202870 1.157247 1.687834 23 1 0 -1.466170 1.092494 2.143777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395071 0.000000 3 C 2.285998 1.394031 0.000000 4 C 2.311630 2.309670 1.481738 0.000000 5 C 1.481080 2.310478 2.313043 1.378973 0.000000 6 H 3.306650 3.279284 2.209737 1.063466 2.187328 7 H 2.210331 3.281693 3.309702 2.188175 1.063349 8 O 3.412043 2.263389 1.190893 2.436061 3.479071 9 O 1.190959 2.263219 3.411522 3.478128 2.436106 10 C 3.791886 4.443310 4.189057 3.058106 2.727523 11 C 2.832463 3.611615 3.776386 2.970188 2.249065 12 C 3.756879 3.586553 2.809275 2.236256 2.958636 13 C 4.183579 4.431400 3.775343 2.714518 3.054185 14 H 4.446316 5.273828 5.030880 3.750433 3.274730 15 H 2.977634 4.040722 4.466510 3.685632 2.626347 16 H 4.441942 4.005377 2.943529 2.612550 3.674320 17 H 5.027244 5.259850 4.425234 3.260531 3.750161 18 C 2.905030 3.175322 3.473510 3.250612 2.894327 19 H 2.418527 2.660355 3.372881 3.475659 2.957124 20 H 3.902844 4.189205 4.518147 4.290307 3.908646 21 C 3.451945 3.156084 2.897672 2.891903 3.237916 22 H 3.332778 2.622824 2.408123 2.953816 3.453349 23 H 4.498901 4.167036 3.888479 3.903252 4.280208 6 7 8 9 10 6 H 0.000000 7 H 2.650837 0.000000 8 O 2.812745 4.447544 0.000000 9 O 4.445208 2.814664 4.471553 0.000000 10 C 3.374621 2.771266 5.106360 4.457496 0.000000 11 C 3.670242 2.491849 4.809053 3.303636 1.370669 12 C 2.494017 3.661680 3.282521 4.789062 2.389514 13 C 2.763144 3.371988 4.438227 5.103725 1.404041 14 H 3.899339 2.957794 5.984202 4.997505 1.073074 15 H 4.411336 2.565709 5.577231 3.068636 2.122729 16 H 2.570917 4.406553 3.030841 5.551884 3.364084 17 H 2.945884 3.904474 4.969167 5.985359 2.145402 18 C 4.109192 3.556144 4.312963 3.389128 2.495673 19 H 4.472132 3.683141 4.234048 2.663126 3.371189 20 H 5.085476 4.450046 5.277134 4.204961 2.911465 21 C 3.565973 4.094250 3.391207 4.285069 2.902950 22 H 3.696251 4.448906 2.672932 4.183821 3.833093 23 H 4.456655 5.074264 4.195596 5.252285 3.414962 11 12 13 14 15 11 C 0.000000 12 C 2.725493 0.000000 13 C 2.388226 1.371599 0.000000 14 H 2.118947 3.344999 2.144351 0.000000 15 H 1.074144 3.788794 3.362086 2.442371 0.000000 16 H 3.789757 1.074252 2.123665 4.228025 4.844894 17 H 3.344697 2.120355 1.073111 2.456469 4.226803 18 C 1.517537 2.562779 2.903287 3.458353 2.210176 19 H 2.156766 3.336228 3.834598 4.261902 2.488140 20 H 2.093172 3.243633 3.413171 3.765427 2.569699 21 C 2.561381 1.518496 2.497768 3.975616 3.528792 22 H 3.331883 2.158898 3.372891 4.897712 4.202252 23 H 3.244552 2.093856 2.916786 4.443397 4.185759 16 17 18 19 20 16 H 0.000000 17 H 2.444223 0.000000 18 C 3.530141 3.975869 0.000000 19 H 4.208372 4.900025 1.079547 0.000000 20 H 4.183119 4.439868 1.084839 1.731771 0.000000 21 C 2.210099 3.460354 1.562978 2.207598 2.167798 22 H 2.492551 4.264960 2.205832 2.370106 2.887901 23 H 2.565510 3.769283 2.167448 2.887551 2.253303 21 22 23 21 C 0.000000 22 H 1.079313 0.000000 23 H 1.084705 1.731407 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425258 1.149697 -0.215668 2 8 0 -1.957094 0.011237 0.390370 3 6 0 -1.438717 -1.136248 -0.207865 4 6 0 -0.377328 -0.691232 -1.141117 5 6 0 -0.368756 0.687708 -1.145167 6 1 0 -0.073936 -1.330676 -1.934858 7 1 0 -0.051918 1.320066 -1.939174 8 8 0 -1.826603 -2.226208 0.074549 9 8 0 -1.799232 2.245249 0.064139 10 6 0 2.312443 0.676523 -0.644737 11 6 0 1.382203 1.355690 0.098310 12 6 0 1.341834 -1.369432 0.117997 13 6 0 2.289771 -0.727314 -0.637242 14 1 0 2.856096 1.189128 -1.414908 15 1 0 1.263279 2.415733 -0.027988 16 1 0 1.196826 -2.428541 0.011797 17 1 0 2.821737 -1.267036 -1.397031 18 6 0 0.938088 0.791514 1.435242 19 1 0 -0.006789 1.213924 1.742161 20 1 0 1.671966 1.129869 2.158992 21 6 0 0.912449 -0.771217 1.446001 22 1 0 -0.046821 -1.155797 1.757154 23 1 0 1.632624 -1.123020 2.176869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2041691 0.9066415 0.6896828 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.4035221248 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.80D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.004422 0.001158 -0.005317 Ang= -0.80 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603387060 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001055665 -0.000793673 0.001744023 2 8 0.000200996 0.000061541 -0.001749675 3 6 0.000086749 0.000384958 0.000699851 4 6 -0.001085727 -0.002062379 0.001182851 5 6 -0.000616909 0.001833792 0.001001234 6 1 0.000266937 -0.000321016 -0.000415453 7 1 0.000648536 0.000495075 -0.000647296 8 8 0.000095244 0.001280766 -0.000581315 9 8 0.000348226 -0.001249015 -0.000825382 10 6 0.001603492 0.008137697 -0.003582662 11 6 0.001749083 0.000410385 0.000569455 12 6 0.001416226 -0.000429597 -0.000045079 13 6 0.000550396 -0.007603738 -0.001535260 14 1 -0.001754209 0.000297014 0.000901790 15 1 0.000041220 0.000136006 0.000007117 16 1 0.000078611 -0.000203118 -0.000115828 17 1 -0.001465772 -0.000375380 0.000796003 18 6 -0.000223046 0.000935993 0.000751519 19 1 -0.000321217 0.000933414 0.000263559 20 1 0.000167660 0.000463198 0.000336606 21 6 -0.000442588 -0.001165936 0.000695057 22 1 -0.000390110 -0.000732100 0.000257826 23 1 0.000101867 -0.000433888 0.000291058 ------------------------------------------------------------------- Cartesian Forces: Max 0.008137697 RMS 0.001644910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007823698 RMS 0.000834887 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 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09318 -0.00413 0.00437 0.00487 0.00982 Eigenvalues --- 0.01073 0.01123 0.01480 0.02007 0.02285 Eigenvalues --- 0.02650 0.02841 0.03240 0.03262 0.03335 Eigenvalues --- 0.04345 0.04689 0.04893 0.05359 0.06462 Eigenvalues --- 0.06943 0.07020 0.07363 0.07609 0.08377 Eigenvalues --- 0.08387 0.09205 0.09459 0.10588 0.10811 Eigenvalues --- 0.11465 0.12473 0.13146 0.13995 0.15334 Eigenvalues --- 0.15597 0.19897 0.21049 0.21652 0.24609 Eigenvalues --- 0.24744 0.24983 0.25688 0.28367 0.29118 Eigenvalues --- 0.29529 0.30451 0.30872 0.35606 0.35645 Eigenvalues --- 0.35824 0.35825 0.35885 0.35904 0.36020 Eigenvalues --- 0.36046 0.37071 0.37078 0.39460 0.57796 Eigenvalues --- 0.59980 1.10342 1.116961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 R13 R7 R17 1 0.51404 0.50855 0.28441 -0.19658 -0.17900 R12 D20 D15 D18 D7 1 -0.17789 0.15326 -0.13340 -0.11893 0.11862 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07329 -0.00871 -0.00380 -0.09318 2 R2 -0.00039 0.00120 -0.00033 -0.00413 3 R3 -0.00011 -0.01189 -0.00001 0.00437 4 R4 0.07344 -0.00947 -0.00007 0.00487 5 R5 -0.00077 0.00167 0.00012 0.00982 6 R6 -0.00011 -0.01186 0.00009 0.01073 7 R7 -0.00073 -0.19658 0.00000 0.01123 8 R8 0.00126 -0.00451 0.00027 0.01480 9 R9 -0.39817 0.50855 0.00160 0.02007 10 R10 0.00127 -0.00479 0.00026 0.02285 11 R11 -0.41809 0.51404 0.00038 0.02650 12 R12 0.01552 -0.17789 -0.00054 0.02841 13 R13 -0.24177 0.28441 -0.00062 0.03240 14 R14 -0.00013 0.00194 0.00072 0.03262 15 R15 0.00041 0.00238 -0.00016 0.03335 16 R16 -0.02381 -0.00641 -0.00041 0.04345 17 R17 0.01612 -0.17900 0.00172 0.04689 18 R18 0.00040 0.00177 0.00025 0.04893 19 R19 -0.02283 -0.00611 0.00108 0.05359 20 R20 -0.00013 0.00162 0.00015 0.06462 21 R21 0.00027 -0.00010 0.00003 0.06943 22 R22 -0.00025 -0.00058 -0.00017 0.07020 23 R23 -0.08562 0.02167 -0.00009 0.07363 24 R24 0.00028 0.00068 0.00012 0.07609 25 R25 -0.00024 -0.00032 0.00103 0.08377 26 A1 -0.07490 0.00725 -0.00066 0.08387 27 A2 0.06362 -0.02883 0.00019 0.09205 28 A3 0.00769 0.02281 0.00194 0.09459 29 A4 0.04537 -0.04489 -0.00083 0.10588 30 A5 -0.07531 0.00696 0.00046 0.10811 31 A6 0.06399 -0.02867 -0.00043 0.11465 32 A7 0.00825 0.02235 0.00156 0.12473 33 A8 0.03613 0.02067 -0.00005 0.13146 34 A9 -0.14388 -0.00448 -0.00019 0.13995 35 A10 0.04481 -0.05158 0.00000 0.15334 36 A11 0.05992 0.04561 0.00122 0.15597 37 A12 0.04148 -0.00025 -0.00023 0.19897 38 A13 -0.00099 -0.07830 0.00007 0.21049 39 A14 0.03511 0.02176 -0.00145 0.21652 40 A15 -0.14144 -0.00107 0.00295 0.24609 41 A16 0.05101 -0.05517 -0.00026 0.24744 42 A17 0.05931 0.04327 0.00004 0.24983 43 A18 0.02387 0.00023 0.00123 0.25688 44 A19 0.01034 -0.08097 -0.00010 0.28367 45 A20 0.05360 0.00049 -0.00599 0.29118 46 A21 -0.00810 0.00329 -0.00036 0.29529 47 A22 -0.04735 0.00469 -0.00030 0.30451 48 A23 0.02499 -0.04018 0.00347 0.30872 49 A24 0.03222 -0.02730 -0.00002 0.35606 50 A25 0.03024 -0.05434 -0.00111 0.35645 51 A26 0.06685 0.00782 -0.00003 0.35824 52 A27 -0.13015 0.03908 -0.00016 0.35825 53 A28 0.02636 0.00428 -0.00008 0.35885 54 A29 0.01747 -0.03574 -0.00037 0.35904 55 A30 0.04880 -0.02733 0.00005 0.36020 56 A31 0.02275 -0.05584 0.00012 0.36046 57 A32 0.06739 0.00685 -0.00009 0.37071 58 A33 -0.13146 0.03762 -0.00004 0.37078 59 A34 0.02654 0.00568 -0.00364 0.39460 60 A35 0.05420 -0.00106 -0.00003 0.57796 61 A36 -0.04758 0.00069 -0.00082 0.59980 62 A37 -0.00858 0.00039 0.00000 1.10342 63 A38 0.01835 0.00524 0.00148 1.11696 64 A39 0.01546 -0.00984 0.000001000.00000 65 A40 0.02238 0.01660 0.000001000.00000 66 A41 -0.00075 -0.00384 0.000001000.00000 67 A42 -0.04516 -0.00232 0.000001000.00000 68 A43 -0.00880 -0.00798 0.000001000.00000 69 A44 0.02354 0.01889 0.000001000.00000 70 A45 0.01781 0.00280 0.000001000.00000 71 A46 0.01521 -0.01014 0.000001000.00000 72 A47 -0.04536 -0.00218 0.000001000.00000 73 A48 -0.00924 -0.00712 0.000001000.00000 74 A49 -0.00063 -0.00450 0.000001000.00000 75 D1 -0.22192 0.08636 0.000001000.00000 76 D2 -0.11943 0.05067 0.000001000.00000 77 D3 0.13087 -0.06231 0.000001000.00000 78 D4 0.05736 0.07976 0.000001000.00000 79 D5 0.07669 -0.04654 0.000001000.00000 80 D6 0.01649 -0.02345 0.000001000.00000 81 D7 -0.05702 0.11862 0.000001000.00000 82 D8 -0.03768 -0.00768 0.000001000.00000 83 D9 0.22196 -0.07354 0.000001000.00000 84 D10 0.11860 -0.05116 0.000001000.00000 85 D11 -0.13145 0.02721 0.000001000.00000 86 D12 -0.05833 -0.10938 0.000001000.00000 87 D13 -0.06119 0.01198 0.000001000.00000 88 D14 -0.01618 0.00319 0.000001000.00000 89 D15 0.05695 -0.13340 0.000001000.00000 90 D16 0.05409 -0.01204 0.000001000.00000 91 D17 0.00026 0.02122 0.000001000.00000 92 D18 0.14563 -0.11893 0.000001000.00000 93 D19 0.08119 -0.03199 0.000001000.00000 94 D20 -0.14643 0.15326 0.000001000.00000 95 D21 -0.00107 0.01311 0.000001000.00000 96 D22 -0.06550 0.10005 0.000001000.00000 97 D23 -0.08084 0.07106 0.000001000.00000 98 D24 0.06453 -0.06909 0.000001000.00000 99 D25 0.00010 0.01785 0.000001000.00000 100 D26 0.01323 -0.03438 0.000001000.00000 101 D27 -0.06831 -0.02892 0.000001000.00000 102 D28 -0.11381 -0.01434 0.000001000.00000 103 D29 0.07859 -0.03170 0.000001000.00000 104 D30 -0.00294 -0.02623 0.000001000.00000 105 D31 -0.04845 -0.01165 0.000001000.00000 106 D32 0.15485 -0.01525 0.000001000.00000 107 D33 0.07331 -0.00979 0.000001000.00000 108 D34 0.02780 0.00479 0.000001000.00000 109 D35 -0.01259 0.00350 0.000001000.00000 110 D36 0.06735 -0.00219 0.000001000.00000 111 D37 0.11003 -0.01764 0.000001000.00000 112 D38 -0.07576 0.00110 0.000001000.00000 113 D39 0.00419 -0.00460 0.000001000.00000 114 D40 0.04686 -0.02004 0.000001000.00000 115 D41 -0.15025 -0.01264 0.000001000.00000 116 D42 -0.07031 -0.01834 0.000001000.00000 117 D43 -0.02763 -0.03378 0.000001000.00000 118 D44 0.06185 -0.03643 0.000001000.00000 119 D45 -0.00514 0.01845 0.000001000.00000 120 D46 0.08478 -0.11568 0.000001000.00000 121 D47 0.04691 -0.00341 0.000001000.00000 122 D48 -0.02008 0.05148 0.000001000.00000 123 D49 0.06984 -0.08266 0.000001000.00000 124 D50 0.00072 0.02429 0.000001000.00000 125 D51 -0.00835 0.02441 0.000001000.00000 126 D52 0.00902 -0.00836 0.000001000.00000 127 D53 -0.00005 -0.00823 0.000001000.00000 128 D54 -0.02283 -0.00371 0.000001000.00000 129 D55 -0.03969 0.00374 0.000001000.00000 130 D56 -0.05094 0.01048 0.000001000.00000 131 D57 -0.03709 0.06627 0.000001000.00000 132 D58 -0.05395 0.07373 0.000001000.00000 133 D59 -0.06520 0.08046 0.000001000.00000 134 D60 0.03746 -0.06300 0.000001000.00000 135 D61 0.02060 -0.05555 0.000001000.00000 136 D62 0.00935 -0.04881 0.000001000.00000 137 D63 -0.07675 0.01141 0.000001000.00000 138 D64 -0.06135 0.01123 0.000001000.00000 139 D65 0.00486 -0.04098 0.000001000.00000 140 D66 0.02025 -0.04115 0.000001000.00000 141 D67 -0.08594 0.09010 0.000001000.00000 142 D68 -0.07055 0.08992 0.000001000.00000 143 D69 0.06648 -0.03395 0.000001000.00000 144 D70 0.03861 -0.01967 0.000001000.00000 145 D71 0.05527 -0.02931 0.000001000.00000 146 D72 0.06607 -0.09990 0.000001000.00000 147 D73 0.03820 -0.08563 0.000001000.00000 148 D74 0.05486 -0.09527 0.000001000.00000 149 D75 -0.00905 0.02578 0.000001000.00000 150 D76 -0.03692 0.04006 0.000001000.00000 151 D77 -0.02026 0.03042 0.000001000.00000 152 D78 -0.00015 0.01874 0.000001000.00000 153 D79 -0.00636 0.00161 0.000001000.00000 154 D80 0.02650 0.01280 0.000001000.00000 155 D81 0.00607 0.03724 0.000001000.00000 156 D82 -0.00014 0.02011 0.000001000.00000 157 D83 0.03272 0.03130 0.000001000.00000 158 D84 -0.02672 0.02619 0.000001000.00000 159 D85 -0.03293 0.00905 0.000001000.00000 160 D86 -0.00007 0.02025 0.000001000.00000 RFO step: Lambda0=1.545916882D-04 Lambda=-4.16036399D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08473295 RMS(Int)= 0.00277562 Iteration 2 RMS(Cart)= 0.00352373 RMS(Int)= 0.00066560 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.00066558 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63630 0.00046 0.00000 0.00486 0.00525 2.64155 R2 2.79884 -0.00014 0.00000 -0.00138 -0.00131 2.79753 R3 2.25059 0.00107 0.00000 0.00031 0.00031 2.25089 R4 2.63434 0.00048 0.00000 0.00580 0.00600 2.64034 R5 2.80008 0.00000 0.00000 0.00088 0.00059 2.80067 R6 2.25046 0.00108 0.00000 0.00051 0.00051 2.25097 R7 2.60588 -0.00195 0.00000 -0.05053 -0.05136 2.55452 R8 2.00966 0.00003 0.00000 0.00091 0.00091 2.01057 R9 4.22591 -0.00048 0.00000 0.13020 0.12979 4.35570 R10 2.00944 -0.00001 0.00000 0.00047 0.00047 2.00991 R11 4.25012 -0.00089 0.00000 0.09748 0.09752 4.34763 R12 2.59019 0.00180 0.00000 -0.01344 -0.01292 2.57727 R13 2.65325 -0.00782 0.00000 -0.04001 -0.03948 2.61377 R14 2.02782 0.00012 0.00000 0.00130 0.00130 2.02912 R15 2.02984 -0.00013 0.00000 -0.00137 -0.00137 2.02847 R16 2.86773 0.00082 0.00000 0.00886 0.00816 2.87589 R17 2.59195 0.00112 0.00000 -0.02091 -0.02091 2.57104 R18 2.03004 -0.00018 0.00000 -0.00195 -0.00195 2.02809 R19 2.86954 0.00072 0.00000 0.00085 0.00154 2.87108 R20 2.02789 0.00002 0.00000 0.00056 0.00056 2.02844 R21 2.04005 -0.00056 0.00000 -0.00212 -0.00212 2.03793 R22 2.05005 -0.00003 0.00000 -0.00019 -0.00019 2.04985 R23 2.95360 -0.00283 0.00000 -0.03033 -0.03029 2.92331 R24 2.03961 -0.00055 0.00000 -0.00156 -0.00156 2.03805 R25 2.04980 0.00000 0.00000 0.00017 0.00017 2.04996 A1 1.86504 -0.00088 0.00000 -0.01429 -0.01496 1.85008 A2 2.12812 0.00133 0.00000 0.01570 0.01527 2.14338 A3 2.28946 -0.00043 0.00000 0.00047 0.00001 2.28947 A4 1.92149 0.00043 0.00000 0.00096 0.00102 1.92250 A5 1.86443 -0.00077 0.00000 -0.00924 -0.01038 1.85405 A6 2.12998 0.00127 0.00000 0.01260 0.01259 2.14257 A7 2.28836 -0.00050 0.00000 -0.00197 -0.00199 2.28637 A8 1.88245 0.00049 0.00000 0.00894 0.00882 1.89127 A9 2.08732 -0.00034 0.00000 -0.01526 -0.01529 2.07203 A10 1.67596 0.00041 0.00000 0.00233 0.00246 1.67842 A11 2.21093 -0.00033 0.00000 -0.00618 -0.00621 2.20472 A12 1.87564 -0.00021 0.00000 0.00353 0.00153 1.87717 A13 1.58937 0.00019 0.00000 0.01737 0.01888 1.60825 A14 1.88141 0.00080 0.00000 0.01386 0.01291 1.89432 A15 2.08940 -0.00042 0.00000 -0.00977 -0.00968 2.07972 A16 1.68678 0.00008 0.00000 -0.02015 -0.01786 1.66892 A17 2.21269 -0.00046 0.00000 -0.01012 -0.00925 2.20345 A18 1.87571 -0.00037 0.00000 -0.00809 -0.01031 1.86540 A19 1.57504 0.00040 0.00000 0.03505 0.03522 1.61027 A20 2.07325 0.00036 0.00000 0.01071 0.01028 2.08353 A21 2.09004 0.00076 0.00000 0.01156 0.01179 2.10183 A22 2.08247 -0.00084 0.00000 -0.02113 -0.02098 2.06150 A23 1.65237 -0.00047 0.00000 -0.02208 -0.02186 1.63050 A24 1.71318 -0.00026 0.00000 0.01267 0.01317 1.72635 A25 1.72018 0.00104 0.00000 -0.01400 -0.01480 1.70538 A26 2.09485 0.00003 0.00000 0.00464 0.00475 2.09960 A27 2.08517 -0.00006 0.00000 0.00883 0.00774 2.09291 A28 2.02425 -0.00008 0.00000 -0.00343 -0.00270 2.02155 A29 1.65018 -0.00038 0.00000 -0.00798 -0.00867 1.64152 A30 1.71082 -0.00013 0.00000 0.00886 0.00962 1.72044 A31 1.72698 0.00087 0.00000 -0.00800 -0.00841 1.71857 A32 2.09487 -0.00004 0.00000 0.00353 0.00393 2.09880 A33 2.08581 -0.00001 0.00000 -0.00627 -0.00664 2.07917 A34 2.02271 -0.00009 0.00000 0.00575 0.00580 2.02851 A35 2.07394 0.00040 0.00000 0.01221 0.01108 2.08503 A36 2.08414 -0.00089 0.00000 -0.01761 -0.01745 2.06670 A37 2.09094 0.00066 0.00000 0.01422 0.01451 2.10545 A38 1.94029 0.00069 0.00000 0.02012 0.02087 1.96116 A39 1.84816 0.00052 0.00000 0.00136 0.00229 1.85045 A40 1.96338 -0.00056 0.00000 0.00717 0.00444 1.96782 A41 1.85499 -0.00007 0.00000 -0.00105 -0.00167 1.85332 A42 1.95509 -0.00026 0.00000 -0.00796 -0.00736 1.94773 A43 1.89478 -0.00027 0.00000 -0.02094 -0.02017 1.87461 A44 1.96409 -0.00036 0.00000 0.00144 -0.00001 1.96407 A45 1.94236 0.00059 0.00000 0.02071 0.02132 1.96368 A46 1.84809 0.00036 0.00000 -0.00347 -0.00337 1.84472 A47 1.95285 -0.00030 0.00000 0.00013 0.00006 1.95291 A48 1.89444 -0.00019 0.00000 -0.02107 -0.02039 1.87405 A49 1.85488 -0.00006 0.00000 0.00055 0.00029 1.85518 D1 -0.13184 0.00057 0.00000 -0.01948 -0.01826 -0.15010 D2 3.04215 -0.00021 0.00000 -0.07299 -0.07229 2.96985 D3 0.07975 -0.00052 0.00000 0.05946 0.05889 0.13865 D4 2.78714 -0.00080 0.00000 0.04508 0.04490 2.83204 D5 -1.85378 -0.00035 0.00000 0.07258 0.07393 -1.77985 D6 -3.09837 0.00041 0.00000 0.12014 0.11958 -2.97879 D7 -0.39098 0.00012 0.00000 0.10577 0.10559 -0.28540 D8 1.25129 0.00057 0.00000 0.13326 0.13461 1.38590 D9 0.13121 -0.00040 0.00000 -0.02422 -0.02435 0.10686 D10 -3.03807 0.00000 0.00000 0.02243 0.02217 -3.01590 D11 -0.07826 0.00007 0.00000 0.06185 0.06194 -0.01631 D12 -2.77960 0.00052 0.00000 0.08780 0.08746 -2.69214 D13 1.85127 0.00012 0.00000 0.06863 0.06665 1.91793 D14 3.09448 -0.00041 0.00000 0.00905 0.00980 3.10429 D15 0.39314 0.00003 0.00000 0.03500 0.03532 0.42846 D16 -1.25917 -0.00036 0.00000 0.01583 0.01451 -1.24466 D17 -0.00093 0.00027 0.00000 -0.07335 -0.07364 -0.07457 D18 -2.66883 0.00053 0.00000 -0.05848 -0.05889 -2.72773 D19 1.80035 0.00053 0.00000 -0.09373 -0.09282 1.70752 D20 2.66037 -0.00020 0.00000 -0.10418 -0.10409 2.55627 D21 -0.00754 0.00006 0.00000 -0.08931 -0.08935 -0.09689 D22 -1.82154 0.00006 0.00000 -0.12455 -0.12328 -1.94482 D23 -1.79044 -0.00030 0.00000 -0.08090 -0.08053 -1.87098 D24 1.82484 -0.00004 0.00000 -0.06603 -0.06579 1.75905 D25 0.01084 -0.00004 0.00000 -0.10127 -0.09972 -0.08889 D26 -2.95502 -0.00051 0.00000 0.08190 0.08269 -2.87233 D27 1.21266 -0.00037 0.00000 0.07839 0.07883 1.29150 D28 -0.84587 -0.00045 0.00000 0.07211 0.07245 -0.77343 D29 -1.01976 0.00011 0.00000 0.09320 0.09347 -0.92629 D30 -3.13526 0.00026 0.00000 0.08969 0.08961 -3.04565 D31 1.08939 0.00018 0.00000 0.08341 0.08323 1.17261 D32 1.23533 -0.00023 0.00000 0.09480 0.09528 1.33061 D33 -0.88017 -0.00008 0.00000 0.09129 0.09142 -0.78875 D34 -2.93871 -0.00016 0.00000 0.08501 0.08504 -2.85367 D35 2.93768 0.00061 0.00000 0.08768 0.08762 3.02529 D36 -1.22913 0.00049 0.00000 0.08996 0.09000 -1.13913 D37 0.82995 0.00059 0.00000 0.08613 0.08673 0.91669 D38 0.99941 -0.00018 0.00000 0.08245 0.08285 1.08226 D39 3.11579 -0.00031 0.00000 0.08473 0.08523 -3.08217 D40 -1.10832 -0.00020 0.00000 0.08090 0.08197 -1.02635 D41 -1.25167 0.00025 0.00000 0.08117 0.08110 -1.17057 D42 0.86471 0.00012 0.00000 0.08345 0.08348 0.94819 D43 2.92379 0.00023 0.00000 0.07962 0.08022 3.00401 D44 -1.16374 -0.00073 0.00000 -0.00163 -0.00087 -1.16461 D45 -2.94785 -0.00014 0.00000 -0.00403 -0.00393 -2.95178 D46 0.62653 0.00018 0.00000 -0.02931 -0.02972 0.59681 D47 1.68552 0.00022 0.00000 -0.00087 -0.00019 1.68533 D48 -0.09858 0.00081 0.00000 -0.00327 -0.00325 -0.10184 D49 -2.80739 0.00114 0.00000 -0.02855 -0.02904 -2.83643 D50 -0.00523 0.00025 0.00000 -0.04465 -0.04443 -0.04966 D51 2.85812 0.00102 0.00000 -0.00727 -0.00761 2.85051 D52 -2.85578 -0.00097 0.00000 -0.05094 -0.05053 -2.90631 D53 0.00757 -0.00020 0.00000 -0.01356 -0.01371 -0.00614 D54 -1.04633 0.00031 0.00000 0.07040 0.07023 -0.97609 D55 -3.05375 -0.00024 0.00000 0.06092 0.06037 -2.99339 D56 1.16237 0.00007 0.00000 0.08155 0.08098 1.24335 D57 -2.79780 0.00025 0.00000 0.10254 0.10299 -2.69481 D58 1.47796 -0.00030 0.00000 0.09306 0.09313 1.57109 D59 -0.58910 0.00001 0.00000 0.11369 0.11374 -0.47536 D60 0.75961 0.00054 0.00000 0.07645 0.07666 0.83627 D61 -1.24782 -0.00001 0.00000 0.06697 0.06679 -1.18102 D62 2.96831 0.00030 0.00000 0.08760 0.08741 3.05572 D63 1.18075 0.00024 0.00000 0.01694 0.01646 1.19720 D64 -1.68150 -0.00028 0.00000 -0.01541 -0.01600 -1.69750 D65 2.96076 -0.00015 0.00000 0.02321 0.02326 2.98402 D66 0.09851 -0.00067 0.00000 -0.00914 -0.00920 0.08931 D67 -0.61630 -0.00055 0.00000 0.03240 0.03272 -0.58358 D68 2.80464 -0.00107 0.00000 0.00004 0.00026 2.80490 D69 -1.17223 0.00008 0.00000 0.06642 0.06746 -1.10477 D70 1.03568 -0.00013 0.00000 0.08439 0.08506 1.12075 D71 3.04396 0.00029 0.00000 0.09337 0.09419 3.13815 D72 0.58094 0.00016 0.00000 0.05052 0.05057 0.63151 D73 2.78885 -0.00006 0.00000 0.06849 0.06817 2.85703 D74 -1.48605 0.00037 0.00000 0.07747 0.07730 -1.40875 D75 -2.97869 -0.00022 0.00000 0.05896 0.05936 -2.91933 D76 -0.77078 -0.00043 0.00000 0.07693 0.07696 -0.69382 D77 1.23750 0.00000 0.00000 0.08591 0.08609 1.32359 D78 0.00315 0.00004 0.00000 -0.11363 -0.11331 -0.11017 D79 -2.19912 -0.00023 0.00000 -0.14278 -0.14226 -2.34138 D80 2.04272 0.00014 0.00000 -0.13043 -0.13016 1.91255 D81 2.20388 0.00030 0.00000 -0.08719 -0.08750 2.11638 D82 0.00161 0.00003 0.00000 -0.11634 -0.11644 -0.11483 D83 -2.03974 0.00040 0.00000 -0.10399 -0.10435 -2.14409 D84 -2.03631 -0.00011 0.00000 -0.10622 -0.10596 -2.14227 D85 2.04461 -0.00037 0.00000 -0.13537 -0.13491 1.90971 D86 0.00326 -0.00001 0.00000 -0.12303 -0.12282 -0.11955 Item Value Threshold Converged? Maximum Force 0.007824 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.450407 0.001800 NO RMS Displacement 0.084470 0.001200 NO Predicted change in Energy=-1.632384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.590866 -1.195991 -0.407138 2 8 0 2.113182 -0.094193 0.276391 3 6 0 1.567681 1.088653 -0.229067 4 6 0 0.527084 0.681917 -1.202823 5 6 0 0.501824 -0.668433 -1.259907 6 1 0 0.274923 1.350806 -1.990850 7 1 0 0.148286 -1.257044 -2.072182 8 8 0 1.947480 2.167444 0.103843 9 8 0 2.022620 -2.298725 -0.279323 10 6 0 -2.167381 -0.725542 -0.627709 11 6 0 -1.212411 -1.362946 0.108352 12 6 0 -1.275632 1.357993 0.064408 13 6 0 -2.179364 0.656836 -0.672278 14 1 0 -2.728690 -1.260636 -1.370387 15 1 0 -1.077720 -2.424052 0.018127 16 1 0 -1.175959 2.418283 -0.068444 17 1 0 -2.743059 1.137950 -1.448795 18 6 0 -0.707815 -0.738128 1.401037 19 1 0 0.290751 -1.060347 1.650115 20 1 0 -1.352399 -1.115610 2.187593 21 6 0 -0.826263 0.804274 1.405963 22 1 0 0.074302 1.275614 1.766464 23 1 0 -1.609574 1.066780 2.109023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397849 0.000000 3 C 2.291690 1.397205 0.000000 4 C 2.300280 2.303503 1.482051 0.000000 5 C 1.480387 2.299225 2.299137 1.351792 0.000000 6 H 3.275061 3.256931 2.200869 1.063947 2.159418 7 H 2.203891 3.275489 3.303641 2.158435 1.063598 8 O 3.420668 2.274254 1.191162 2.435506 3.462937 9 O 1.191122 2.275298 3.418161 3.460305 2.435615 10 C 3.793995 4.420319 4.171440 3.093840 2.743646 11 C 2.855164 3.563360 3.721975 2.987723 2.300669 12 C 3.868074 3.692944 2.871080 2.304938 3.003258 13 C 4.209264 4.459817 3.797795 2.758073 3.048018 14 H 4.426126 5.245587 5.027979 3.794951 3.286203 15 H 2.968221 3.959393 4.404355 3.703128 2.685242 16 H 4.564319 4.153299 3.053077 2.683680 3.709765 17 H 5.031425 5.298822 4.480250 3.310937 3.718597 18 C 2.960248 3.104433 3.342492 3.212724 2.923817 19 H 2.437414 2.478271 3.127311 3.351208 2.943871 20 H 3.924525 4.087326 4.384734 4.272995 3.939970 21 C 3.623659 3.274677 2.912930 2.941477 3.322581 22 H 3.623995 2.872928 2.499456 3.061724 3.622294 23 H 4.657683 4.308748 3.944882 3.960019 4.338047 6 7 8 9 10 6 H 0.000000 7 H 2.612189 0.000000 8 O 2.802157 4.438389 0.000000 9 O 4.393500 2.795097 4.483205 0.000000 10 C 3.483422 2.780524 5.082973 4.489141 0.000000 11 C 3.739419 2.572438 4.737993 3.389896 1.363832 12 C 2.574560 3.664829 3.323434 4.936416 2.369675 13 C 2.871193 3.322743 4.462638 5.152322 1.383148 14 H 4.028187 2.961337 5.982612 4.984275 1.073761 15 H 4.484995 2.689681 5.499183 3.117096 2.118821 16 H 2.634428 4.390514 3.138228 5.703117 3.343550 17 H 3.073654 3.805849 5.046949 5.990834 2.116173 18 C 4.102965 3.614613 4.144351 3.565718 2.499261 19 H 4.366982 3.730211 3.943899 2.873270 3.367936 20 H 5.117692 4.518599 5.099966 4.344673 2.956733 21 C 3.612429 4.158878 3.353714 4.537061 2.876588 22 H 3.763417 4.599459 2.658658 4.555994 3.842113 23 H 4.521168 5.096342 4.229047 5.497604 3.318624 11 12 13 14 15 11 C 0.000000 12 C 2.722028 0.000000 13 C 2.371477 1.360536 0.000000 14 H 2.120434 3.320727 2.113247 0.000000 15 H 1.073419 3.787502 3.343972 2.450961 0.000000 16 H 3.785535 1.073219 2.115214 4.200056 4.844105 17 H 3.319950 2.119326 1.073406 2.399910 4.196793 18 C 1.521858 2.550042 2.900003 3.469545 2.211699 19 H 2.174418 3.288828 3.800486 4.275578 2.528990 20 H 2.098575 3.260754 3.464722 3.817647 2.548343 21 C 2.555337 1.519311 2.484291 3.948569 3.522983 22 H 3.371493 2.173960 3.377774 4.912144 4.251043 23 H 3.172380 2.092074 2.868509 4.333079 4.103733 16 17 18 19 20 16 H 0.000000 17 H 2.449575 0.000000 18 C 3.513042 3.972836 0.000000 19 H 4.147957 4.862073 1.078424 0.000000 20 H 4.196336 4.498420 1.084736 1.729705 0.000000 21 C 2.213863 3.454719 1.546951 2.187268 2.138626 22 H 2.497145 4.277191 2.190981 2.348851 2.816164 23 H 2.599220 3.734691 2.138248 2.889031 2.198895 21 22 23 21 C 0.000000 22 H 1.078490 0.000000 23 H 1.084794 1.731011 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.557824 1.058675 -0.159902 2 8 0 -1.946977 -0.146140 0.432519 3 6 0 -1.323826 -1.220542 -0.207423 4 6 0 -0.371442 -0.629355 -1.176928 5 6 0 -0.468663 0.716880 -1.102479 6 1 0 -0.099263 -1.194980 -2.035980 7 1 0 -0.208172 1.409431 -1.866521 8 8 0 -1.590108 -2.356398 0.032975 9 8 0 -2.078896 2.099689 0.092179 10 6 0 2.212325 0.961796 -0.573412 11 6 0 1.241204 1.435878 0.258578 12 6 0 1.542988 -1.251249 -0.054010 13 6 0 2.344542 -0.403183 -0.753549 14 1 0 2.687620 1.614041 -1.281674 15 1 0 1.008870 2.483670 0.278055 16 1 0 1.531339 -2.299029 -0.286002 17 1 0 2.910590 -0.754851 -1.595048 18 6 0 0.856763 0.648301 1.502756 19 1 0 -0.153263 0.851647 1.821343 20 1 0 1.502501 1.008419 2.296474 21 6 0 1.111459 -0.870071 1.351974 22 1 0 0.274588 -1.454708 1.699805 23 1 0 1.947883 -1.123624 1.994536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2049523 0.8894062 0.6822580 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.2142864784 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998083 -0.037105 -0.008202 -0.048851 Ang= -7.10 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.601703580 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000550735 0.001079202 -0.000248569 2 8 0.002459774 0.000150149 0.003056739 3 6 0.003214348 -0.002055763 -0.003320699 4 6 0.003637011 0.013978363 -0.001990474 5 6 0.003391412 -0.014186079 -0.005262389 6 1 -0.006102011 0.001291405 0.002499006 7 1 -0.001339038 -0.000441364 0.000792032 8 8 -0.000660693 -0.001881881 0.001978146 9 8 -0.001342896 0.001869716 0.002409772 10 6 0.002579216 -0.018134020 -0.004556230 11 6 -0.002786225 -0.002672976 0.005465371 12 6 -0.001101400 0.005931818 0.004191771 13 6 -0.001597778 0.017357707 -0.002541272 14 1 0.000042344 -0.002438386 0.001808371 15 1 0.000664667 -0.000275251 -0.000946343 16 1 0.000899950 0.000211152 -0.000771953 17 1 0.000166867 0.002018255 0.001010529 18 6 -0.000363351 -0.005796030 0.000882678 19 1 -0.000121901 -0.000489817 -0.001310066 20 1 0.000604040 -0.002320445 -0.000462648 21 6 -0.003024317 0.002948791 -0.000202178 22 1 0.001135593 0.001204683 -0.002305736 23 1 0.000195124 0.002650772 -0.000175856 ------------------------------------------------------------------- Cartesian Forces: Max 0.018134020 RMS 0.004536962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021404242 RMS 0.002452660 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09444 -0.00183 0.00435 0.00526 0.00983 Eigenvalues --- 0.01055 0.01177 0.01464 0.02003 0.02309 Eigenvalues --- 0.02649 0.02864 0.03259 0.03291 0.03370 Eigenvalues --- 0.04321 0.04831 0.04929 0.05390 0.06451 Eigenvalues --- 0.06920 0.07026 0.07358 0.07578 0.08424 Eigenvalues --- 0.08468 0.09344 0.09468 0.10716 0.10853 Eigenvalues --- 0.11572 0.12524 0.13144 0.14168 0.15384 Eigenvalues --- 0.15719 0.19950 0.20997 0.21720 0.24650 Eigenvalues --- 0.24777 0.24992 0.25686 0.28370 0.29535 Eigenvalues --- 0.29827 0.30504 0.30908 0.35606 0.35648 Eigenvalues --- 0.35824 0.35826 0.35885 0.35908 0.36020 Eigenvalues --- 0.36047 0.37071 0.37078 0.39713 0.57799 Eigenvalues --- 0.60010 1.10343 1.117011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 R13 R7 R17 1 0.52060 0.51811 0.28495 -0.19647 -0.17939 R12 D20 D7 D15 D18 1 -0.17649 0.13969 0.13083 -0.12574 -0.12479 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07283 -0.00797 0.00716 -0.09444 2 R2 -0.00312 0.00278 -0.00100 -0.00183 3 R3 -0.00009 -0.01203 -0.00016 0.00435 4 R4 0.07590 -0.00947 -0.00095 0.00526 5 R5 0.00068 0.00155 0.00035 0.00983 6 R6 -0.00009 -0.01191 0.00037 0.01055 7 R7 -0.00345 -0.19647 0.00175 0.01177 8 R8 0.00087 -0.00423 0.00017 0.01464 9 R9 -0.39383 0.51811 0.00271 0.02003 10 R10 0.00089 -0.00465 0.00101 0.02309 11 R11 -0.41321 0.52060 0.00044 0.02649 12 R12 0.01271 -0.17649 0.00149 0.02864 13 R13 -0.24231 0.28495 0.00064 0.03259 14 R14 -0.00013 0.00203 -0.00042 0.03291 15 R15 0.00033 0.00236 0.00474 0.03370 16 R16 -0.02334 -0.00635 -0.00056 0.04321 17 R17 0.01523 -0.17939 0.00370 0.04831 18 R18 0.00034 0.00168 0.00087 0.04929 19 R19 -0.02622 -0.00580 0.00215 0.05390 20 R20 -0.00011 0.00167 -0.00133 0.06451 21 R21 0.00025 -0.00035 -0.00086 0.06920 22 R22 -0.00017 -0.00057 0.00068 0.07026 23 R23 -0.08684 0.02173 0.00041 0.07358 24 R24 0.00024 0.00077 0.00032 0.07578 25 R25 -0.00017 -0.00019 -0.00286 0.08424 26 A1 -0.07734 0.00792 0.00032 0.08468 27 A2 0.06742 -0.02961 -0.00015 0.09344 28 A3 0.01232 0.02078 0.00313 0.09468 29 A4 0.04417 -0.04458 0.00101 0.10716 30 A5 -0.07316 0.00566 0.00053 0.10853 31 A6 0.06528 -0.02815 0.00269 0.11572 32 A7 0.01007 0.02199 -0.00056 0.12524 33 A8 0.03531 0.02208 -0.00214 0.13144 34 A9 -0.14543 -0.00352 0.00106 0.14168 35 A10 0.04513 -0.05192 -0.00061 0.15384 36 A11 0.06270 0.04515 -0.00251 0.15719 37 A12 0.04047 0.00044 -0.00183 0.19950 38 A13 -0.00615 -0.07628 0.00359 0.20997 39 A14 0.03751 0.02115 -0.00076 0.21720 40 A15 -0.14422 -0.00056 0.00463 0.24650 41 A16 0.04804 -0.05519 0.00466 0.24777 42 A17 0.06084 0.04371 -0.00024 0.24992 43 A18 0.02440 -0.00090 -0.00238 0.25686 44 A19 0.00783 -0.07763 0.00082 0.28370 45 A20 0.05573 0.00254 -0.00138 0.29535 46 A21 -0.00937 0.00308 0.01838 0.29827 47 A22 -0.04895 0.00306 0.00946 0.30504 48 A23 0.02181 -0.03970 -0.00771 0.30908 49 A24 0.03015 -0.02593 -0.00065 0.35606 50 A25 0.02909 -0.05665 0.00139 0.35648 51 A26 0.07024 0.00629 -0.00008 0.35824 52 A27 -0.12973 0.03772 0.00078 0.35826 53 A28 0.02655 0.00432 -0.00007 0.35885 54 A29 0.01536 -0.03772 0.00177 0.35908 55 A30 0.04675 -0.02655 -0.00001 0.36020 56 A31 0.01993 -0.05455 -0.00085 0.36047 57 A32 0.06878 0.00807 0.00015 0.37071 58 A33 -0.13119 0.03579 0.00064 0.37078 59 A34 0.02779 0.00539 0.01413 0.39713 60 A35 0.05764 -0.00217 0.00039 0.57799 61 A36 -0.05032 0.00058 0.00661 0.60010 62 A37 -0.01005 0.00224 -0.00045 1.10343 63 A38 0.01896 0.00819 -0.00204 1.11701 64 A39 0.01306 -0.00857 0.000001000.00000 65 A40 0.02670 0.01231 0.000001000.00000 66 A41 -0.00138 -0.00435 0.000001000.00000 67 A42 -0.04786 -0.00225 0.000001000.00000 68 A43 -0.00911 -0.00768 0.000001000.00000 69 A44 0.02296 0.02300 0.000001000.00000 70 A45 0.01696 0.00282 0.000001000.00000 71 A46 0.01758 -0.01203 0.000001000.00000 72 A47 -0.04472 -0.00272 0.000001000.00000 73 A48 -0.00976 -0.01001 0.000001000.00000 74 A49 -0.00198 -0.00419 0.000001000.00000 75 D1 -0.22480 0.08260 0.000001000.00000 76 D2 -0.12154 0.04367 0.000001000.00000 77 D3 0.13050 -0.05269 0.000001000.00000 78 D4 0.06278 0.08645 0.000001000.00000 79 D5 0.07686 -0.03484 0.000001000.00000 80 D6 0.01440 -0.00831 0.000001000.00000 81 D7 -0.05333 0.13083 0.000001000.00000 82 D8 -0.03925 0.00953 0.000001000.00000 83 D9 0.22908 -0.07319 0.000001000.00000 84 D10 0.12048 -0.04858 0.000001000.00000 85 D11 -0.13915 0.03486 0.000001000.00000 86 D12 -0.07468 -0.09753 0.000001000.00000 87 D13 -0.06898 0.02010 0.000001000.00000 88 D14 -0.01744 0.00666 0.000001000.00000 89 D15 0.04703 -0.12574 0.000001000.00000 90 D16 0.05273 -0.00810 0.000001000.00000 91 D17 0.00068 0.01178 0.000001000.00000 92 D18 0.14199 -0.12479 0.000001000.00000 93 D19 0.07886 -0.04242 0.000001000.00000 94 D20 -0.14167 0.13969 0.000001000.00000 95 D21 -0.00036 0.00313 0.000001000.00000 96 D22 -0.06348 0.08549 0.000001000.00000 97 D23 -0.08107 0.06128 0.000001000.00000 98 D24 0.06024 -0.07529 0.000001000.00000 99 D25 -0.00288 0.00708 0.000001000.00000 100 D26 0.01080 -0.02071 0.000001000.00000 101 D27 -0.07136 -0.01604 0.000001000.00000 102 D28 -0.11703 -0.00129 0.000001000.00000 103 D29 0.07580 -0.01670 0.000001000.00000 104 D30 -0.00636 -0.01204 0.000001000.00000 105 D31 -0.05202 0.00271 0.000001000.00000 106 D32 0.15407 -0.00075 0.000001000.00000 107 D33 0.07191 0.00392 0.000001000.00000 108 D34 0.02624 0.01867 0.000001000.00000 109 D35 -0.01754 0.01803 0.000001000.00000 110 D36 0.06430 0.01145 0.000001000.00000 111 D37 0.10623 -0.00426 0.000001000.00000 112 D38 -0.08059 0.01573 0.000001000.00000 113 D39 0.00125 0.00914 0.000001000.00000 114 D40 0.04318 -0.00656 0.000001000.00000 115 D41 -0.15726 0.00134 0.000001000.00000 116 D42 -0.07542 -0.00525 0.000001000.00000 117 D43 -0.03348 -0.02095 0.000001000.00000 118 D44 0.05836 -0.03684 0.000001000.00000 119 D45 -0.00367 0.01668 0.000001000.00000 120 D46 0.08302 -0.12015 0.000001000.00000 121 D47 0.04021 -0.00237 0.000001000.00000 122 D48 -0.02182 0.05114 0.000001000.00000 123 D49 0.06487 -0.08568 0.000001000.00000 124 D50 0.00205 0.01984 0.000001000.00000 125 D51 -0.01199 0.02312 0.000001000.00000 126 D52 0.01371 -0.01384 0.000001000.00000 127 D53 -0.00033 -0.01056 0.000001000.00000 128 D54 -0.02471 0.00670 0.000001000.00000 129 D55 -0.04057 0.01278 0.000001000.00000 130 D56 -0.05202 0.02075 0.000001000.00000 131 D57 -0.03896 0.07904 0.000001000.00000 132 D58 -0.05482 0.08512 0.000001000.00000 133 D59 -0.06627 0.09309 0.000001000.00000 134 D60 0.03202 -0.05189 0.000001000.00000 135 D61 0.01615 -0.04581 0.000001000.00000 136 D62 0.00470 -0.03784 0.000001000.00000 137 D63 -0.07638 0.01360 0.000001000.00000 138 D64 -0.05665 0.01050 0.000001000.00000 139 D65 0.00175 -0.03908 0.000001000.00000 140 D66 0.02148 -0.04218 0.000001000.00000 141 D67 -0.08341 0.09213 0.000001000.00000 142 D68 -0.06368 0.08903 0.000001000.00000 143 D69 0.06270 -0.02557 0.000001000.00000 144 D70 0.03497 -0.00758 0.000001000.00000 145 D71 0.05170 -0.01830 0.000001000.00000 146 D72 0.06043 -0.09315 0.000001000.00000 147 D73 0.03270 -0.07517 0.000001000.00000 148 D74 0.04942 -0.08588 0.000001000.00000 149 D75 -0.00951 0.03314 0.000001000.00000 150 D76 -0.03724 0.05113 0.000001000.00000 151 D77 -0.02051 0.04041 0.000001000.00000 152 D78 -0.00011 0.00369 0.000001000.00000 153 D79 -0.00489 -0.01700 0.000001000.00000 154 D80 0.02785 -0.00442 0.000001000.00000 155 D81 0.00773 0.02307 0.000001000.00000 156 D82 0.00296 0.00238 0.000001000.00000 157 D83 0.03570 0.01496 0.000001000.00000 158 D84 -0.02527 0.01206 0.000001000.00000 159 D85 -0.03005 -0.00863 0.000001000.00000 160 D86 0.00270 0.00395 0.000001000.00000 RFO step: Lambda0=5.400497294D-04 Lambda=-4.84380938D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07873052 RMS(Int)= 0.00319689 Iteration 2 RMS(Cart)= 0.00383132 RMS(Int)= 0.00077148 Iteration 3 RMS(Cart)= 0.00000917 RMS(Int)= 0.00077143 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64155 0.00037 0.00000 -0.00440 -0.00502 2.63653 R2 2.79753 0.00086 0.00000 0.00498 0.00471 2.80224 R3 2.25089 -0.00196 0.00000 -0.00105 -0.00105 2.24984 R4 2.64034 0.00027 0.00000 -0.00450 -0.00467 2.63567 R5 2.80067 0.00208 0.00000 0.01241 0.01296 2.81363 R6 2.25097 -0.00136 0.00000 -0.00018 -0.00018 2.25079 R7 2.55452 0.01353 0.00000 0.07467 0.07448 2.62900 R8 2.01057 0.00041 0.00000 0.00304 0.00304 2.01361 R9 4.35570 0.00104 0.00000 -0.04601 -0.04601 4.30969 R10 2.00991 0.00008 0.00000 0.00144 0.00144 2.01135 R11 4.34763 0.00175 0.00000 -0.07971 -0.07991 4.26773 R12 2.57727 0.00079 0.00000 0.03253 0.03262 2.60989 R13 2.61377 0.02140 0.00000 0.06215 0.06250 2.67627 R14 2.02912 -0.00006 0.00000 -0.00049 -0.00049 2.02862 R15 2.02847 0.00044 0.00000 0.00173 0.00173 2.03020 R16 2.87589 -0.00100 0.00000 0.00296 0.00365 2.87954 R17 2.57104 0.00213 0.00000 0.03946 0.03973 2.61077 R18 2.02809 0.00039 0.00000 0.00135 0.00135 2.02944 R19 2.87108 -0.00109 0.00000 -0.00802 -0.00845 2.86264 R20 2.02844 0.00009 0.00000 -0.00009 -0.00009 2.02835 R21 2.03793 -0.00027 0.00000 -0.00266 -0.00266 2.03526 R22 2.04985 0.00011 0.00000 0.00030 0.00030 2.05015 R23 2.92331 0.00975 0.00000 0.04376 0.04375 2.96707 R24 2.03805 0.00070 0.00000 0.00233 0.00233 2.04038 R25 2.04996 0.00039 0.00000 0.00167 0.00167 2.05164 A1 1.85008 0.00247 0.00000 0.01851 0.01833 1.86841 A2 2.14338 -0.00274 0.00000 -0.01581 -0.01581 2.12758 A3 2.28947 0.00029 0.00000 -0.00228 -0.00228 2.28719 A4 1.92250 0.00006 0.00000 -0.00529 -0.00504 1.91747 A5 1.85405 0.00273 0.00000 0.02276 0.02259 1.87664 A6 2.14257 -0.00314 0.00000 -0.01920 -0.02112 2.12145 A7 2.28637 0.00044 0.00000 -0.00180 -0.00372 2.28266 A8 1.89127 -0.00326 0.00000 -0.02420 -0.02435 1.86692 A9 2.07203 0.00173 0.00000 0.02365 0.02366 2.09569 A10 1.67842 0.00166 0.00000 0.04805 0.04927 1.72770 A11 2.20472 0.00198 0.00000 0.00177 0.00219 2.20691 A12 1.87717 0.00078 0.00000 0.01486 0.01316 1.89033 A13 1.60825 -0.00281 0.00000 -0.05356 -0.05336 1.55489 A14 1.89432 -0.00189 0.00000 -0.01175 -0.01144 1.88288 A15 2.07972 0.00113 0.00000 0.02683 0.02647 2.10619 A16 1.66892 -0.00018 0.00000 -0.02047 -0.02078 1.64814 A17 2.20345 0.00151 0.00000 -0.00116 -0.00137 2.20208 A18 1.86540 -0.00012 0.00000 -0.01596 -0.01795 1.84745 A19 1.61027 -0.00111 0.00000 0.00821 0.00968 1.61995 A20 2.08353 -0.00081 0.00000 -0.00375 -0.00526 2.07827 A21 2.10183 -0.00206 0.00000 -0.00692 -0.00818 2.09364 A22 2.06150 0.00312 0.00000 0.03299 0.03237 2.09386 A23 1.63050 -0.00044 0.00000 -0.01803 -0.01814 1.61237 A24 1.72635 -0.00014 0.00000 -0.00233 -0.00201 1.72434 A25 1.70538 -0.00034 0.00000 -0.00347 -0.00379 1.70159 A26 2.09960 -0.00034 0.00000 -0.00235 -0.00236 2.09723 A27 2.09291 0.00041 0.00000 0.01797 0.01744 2.11035 A28 2.02155 0.00029 0.00000 -0.00592 -0.00565 2.01591 A29 1.64152 -0.00016 0.00000 0.01275 0.01379 1.65531 A30 1.72044 0.00000 0.00000 -0.00739 -0.00733 1.71311 A31 1.71857 -0.00091 0.00000 0.01702 0.01610 1.73467 A32 2.09880 0.00019 0.00000 0.00054 0.00055 2.09935 A33 2.07917 -0.00038 0.00000 -0.02045 -0.02177 2.05740 A34 2.02851 0.00061 0.00000 0.01043 0.01143 2.03995 A35 2.08503 -0.00170 0.00000 -0.01355 -0.01388 2.07114 A36 2.06670 0.00295 0.00000 0.01862 0.01834 2.08503 A37 2.10545 -0.00127 0.00000 -0.01120 -0.01094 2.09451 A38 1.96116 -0.00133 0.00000 -0.02403 -0.02309 1.93807 A39 1.85045 -0.00096 0.00000 0.00732 0.00741 1.85786 A40 1.96782 0.00085 0.00000 0.00012 -0.00255 1.96527 A41 1.85332 -0.00003 0.00000 -0.00529 -0.00557 1.84775 A42 1.94773 0.00002 0.00000 -0.00865 -0.00867 1.93906 A43 1.87461 0.00148 0.00000 0.03440 0.03546 1.91007 A44 1.96407 0.00226 0.00000 -0.00206 -0.00586 1.95821 A45 1.96368 -0.00255 0.00000 -0.02776 -0.02682 1.93686 A46 1.84472 -0.00127 0.00000 -0.00599 -0.00471 1.84001 A47 1.95291 0.00001 0.00000 0.00666 0.00788 1.96079 A48 1.87405 0.00116 0.00000 0.02958 0.03015 1.90420 A49 1.85518 0.00039 0.00000 0.00235 0.00139 1.85657 D1 -0.15010 0.00016 0.00000 -0.00076 -0.00022 -0.15032 D2 2.96985 0.00090 0.00000 0.01725 0.01795 2.98780 D3 0.13865 -0.00111 0.00000 0.00041 0.00023 0.13887 D4 2.83204 0.00072 0.00000 0.02635 0.02677 2.85881 D5 -1.77985 -0.00049 0.00000 0.02832 0.02972 -1.75013 D6 -2.97879 -0.00189 0.00000 -0.01951 -0.02003 -2.99881 D7 -0.28540 -0.00005 0.00000 0.00644 0.00651 -0.27888 D8 1.38590 -0.00126 0.00000 0.00840 0.00946 1.39537 D9 0.10686 0.00044 0.00000 -0.00046 -0.00112 0.10573 D10 -3.01590 -0.00142 0.00000 -0.08737 -0.08739 -3.10328 D11 -0.01631 -0.00119 0.00000 0.00016 0.00069 -0.01562 D12 -2.69214 -0.00248 0.00000 -0.00140 -0.00138 -2.69352 D13 1.91793 -0.00047 0.00000 0.02941 0.02788 1.94580 D14 3.10429 0.00084 0.00000 0.09678 0.09759 -3.08131 D15 0.42846 -0.00046 0.00000 0.09522 0.09552 0.52398 D16 -1.24466 0.00156 0.00000 0.12603 0.12477 -1.11988 D17 -0.07457 0.00151 0.00000 0.00066 0.00046 -0.07411 D18 -2.72773 -0.00027 0.00000 -0.03642 -0.03678 -2.76451 D19 1.70752 0.00054 0.00000 -0.03331 -0.03391 1.67361 D20 2.55627 0.00267 0.00000 0.00893 0.00924 2.56551 D21 -0.09689 0.00089 0.00000 -0.02814 -0.02800 -0.12488 D22 -1.94482 0.00170 0.00000 -0.02504 -0.02513 -1.96995 D23 -1.87098 0.00062 0.00000 -0.04995 -0.05047 -1.92144 D24 1.75905 -0.00116 0.00000 -0.08702 -0.08770 1.67135 D25 -0.08889 -0.00035 0.00000 -0.08392 -0.08484 -0.17372 D26 -2.87233 0.00146 0.00000 0.07300 0.07205 -2.80028 D27 1.29150 0.00130 0.00000 0.07094 0.06978 1.36128 D28 -0.77343 0.00089 0.00000 0.05764 0.05567 -0.71776 D29 -0.92629 -0.00123 0.00000 0.06891 0.06887 -0.85742 D30 -3.04565 -0.00139 0.00000 0.06685 0.06660 -2.97905 D31 1.17261 -0.00180 0.00000 0.05355 0.05249 1.22510 D32 1.33061 -0.00005 0.00000 0.05187 0.05223 1.38284 D33 -0.78875 -0.00022 0.00000 0.04981 0.04996 -0.73879 D34 -2.85367 -0.00063 0.00000 0.03651 0.03585 -2.81782 D35 3.02529 -0.00058 0.00000 0.06327 0.06331 3.08861 D36 -1.13913 -0.00105 0.00000 0.05650 0.05672 -1.08241 D37 0.91669 -0.00086 0.00000 0.04894 0.04946 0.96615 D38 1.08226 0.00153 0.00000 0.08686 0.08635 1.16861 D39 -3.08217 0.00107 0.00000 0.08010 0.07976 -3.00240 D40 -1.02635 0.00125 0.00000 0.07254 0.07250 -0.95385 D41 -1.17057 0.00040 0.00000 0.08940 0.08912 -1.08145 D42 0.94819 -0.00007 0.00000 0.08264 0.08253 1.03072 D43 3.00401 0.00012 0.00000 0.07508 0.07527 3.07928 D44 -1.16461 -0.00072 0.00000 -0.03830 -0.03805 -1.20266 D45 -2.95178 -0.00022 0.00000 -0.02410 -0.02428 -2.97605 D46 0.59681 -0.00131 0.00000 -0.05004 -0.05068 0.54613 D47 1.68533 0.00075 0.00000 0.05461 0.05416 1.73949 D48 -0.10184 0.00125 0.00000 0.06881 0.06793 -0.03391 D49 -2.83643 0.00016 0.00000 0.04287 0.04152 -2.79491 D50 -0.04966 0.00062 0.00000 0.02589 0.02565 -0.02402 D51 2.85051 0.00035 0.00000 -0.00362 -0.00388 2.84663 D52 -2.90631 0.00003 0.00000 -0.05841 -0.05983 -2.96614 D53 -0.00614 -0.00024 0.00000 -0.08792 -0.08936 -0.09549 D54 -0.97609 -0.00029 0.00000 0.11932 0.11883 -0.85726 D55 -2.99339 0.00100 0.00000 0.13369 0.13294 -2.86045 D56 1.24335 -0.00066 0.00000 0.08744 0.08642 1.32977 D57 -2.69481 0.00035 0.00000 0.13860 0.13877 -2.55604 D58 1.57109 0.00164 0.00000 0.15297 0.15288 1.72396 D59 -0.47536 -0.00003 0.00000 0.10672 0.10636 -0.36900 D60 0.83627 -0.00055 0.00000 0.11329 0.11311 0.94937 D61 -1.18102 0.00073 0.00000 0.12766 0.12721 -1.05381 D62 3.05572 -0.00093 0.00000 0.08141 0.08069 3.13641 D63 1.19720 -0.00042 0.00000 -0.03920 -0.03996 1.15724 D64 -1.69750 -0.00073 0.00000 -0.01320 -0.01439 -1.71189 D65 2.98402 -0.00048 0.00000 -0.03996 -0.04000 2.94402 D66 0.08931 -0.00079 0.00000 -0.01396 -0.01443 0.07488 D67 -0.58358 0.00080 0.00000 -0.06249 -0.06209 -0.64568 D68 2.80490 0.00048 0.00000 -0.03649 -0.03652 2.76837 D69 -1.10477 0.00056 0.00000 0.10674 0.10642 -0.99835 D70 1.12075 0.00034 0.00000 0.09078 0.09041 1.21116 D71 3.13815 -0.00125 0.00000 0.07587 0.07609 -3.06894 D72 0.63151 -0.00025 0.00000 0.12671 0.12626 0.75777 D73 2.85703 -0.00047 0.00000 0.11075 0.11026 2.96729 D74 -1.40875 -0.00206 0.00000 0.09584 0.09593 -1.31282 D75 -2.91933 0.00089 0.00000 0.10308 0.10267 -2.81666 D76 -0.69382 0.00066 0.00000 0.08712 0.08666 -0.60715 D77 1.32359 -0.00092 0.00000 0.07220 0.07234 1.39593 D78 -0.11017 -0.00013 0.00000 -0.13891 -0.13926 -0.24943 D79 -2.34138 0.00146 0.00000 -0.10488 -0.10459 -2.44596 D80 1.91255 0.00028 0.00000 -0.12919 -0.12965 1.78290 D81 2.11638 -0.00123 0.00000 -0.17872 -0.17931 1.93707 D82 -0.11483 0.00036 0.00000 -0.14469 -0.14464 -0.25947 D83 -2.14409 -0.00081 0.00000 -0.16900 -0.16970 -2.31379 D84 -2.14227 -0.00037 0.00000 -0.16937 -0.16967 -2.31194 D85 1.90971 0.00122 0.00000 -0.13534 -0.13500 1.77470 D86 -0.11955 0.00004 0.00000 -0.15964 -0.16006 -0.27961 Item Value Threshold Converged? Maximum Force 0.021404 0.000450 NO RMS Force 0.002453 0.000300 NO Maximum Displacement 0.360967 0.001800 NO RMS Displacement 0.079053 0.001200 NO Predicted change in Energy=-3.390897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.564845 -1.254893 -0.449435 2 8 0 2.120896 -0.199854 0.274621 3 6 0 1.596778 1.011823 -0.175299 4 6 0 0.527649 0.698615 -1.163081 5 6 0 0.472827 -0.686887 -1.276358 6 1 0 0.275021 1.406028 -1.918831 7 1 0 0.070823 -1.234754 -2.095562 8 8 0 1.958797 2.053167 0.275466 9 8 0 1.971364 -2.369469 -0.349888 10 6 0 -2.146868 -0.748364 -0.643584 11 6 0 -1.170276 -1.355535 0.121293 12 6 0 -1.282305 1.391280 0.039150 13 6 0 -2.197322 0.665865 -0.699242 14 1 0 -2.734235 -1.333177 -1.325781 15 1 0 -1.017621 -2.417106 0.058390 16 1 0 -1.174825 2.448060 -0.118957 17 1 0 -2.755333 1.143861 -1.481699 18 6 0 -0.639234 -0.690090 1.385061 19 1 0 0.403871 -0.914792 1.531359 20 1 0 -1.161384 -1.150389 2.217214 21 6 0 -0.891501 0.859516 1.402691 22 1 0 -0.052747 1.407400 1.805322 23 1 0 -1.736487 1.074595 2.049559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395190 0.000000 3 C 2.283456 1.394737 0.000000 4 C 2.324060 2.326514 1.488909 0.000000 5 C 1.482881 2.314923 2.315430 1.391206 0.000000 6 H 3.302010 3.285931 2.223138 1.065557 2.198225 7 H 2.223115 3.300240 3.326118 2.194567 1.064359 8 O 3.409390 2.258845 1.191068 2.439757 3.481977 9 O 1.190566 2.262654 3.406455 3.486938 2.436194 10 C 3.751143 4.399747 4.163224 3.084909 2.695734 11 C 2.795844 3.491550 3.653620 2.958394 2.258385 12 C 3.917552 3.764165 2.911889 2.280588 3.021561 13 C 4.231503 4.510531 3.845699 2.764361 3.048393 14 H 4.388189 5.236221 5.057699 3.846367 3.271908 15 H 2.877109 3.848799 4.318246 3.686132 2.645117 16 H 4.618102 4.245955 3.122136 2.655028 3.725886 17 H 5.048121 5.354236 4.545875 3.328323 3.716829 18 C 2.922729 3.015249 3.214185 3.127802 2.884413 19 H 2.321007 2.244705 2.836821 3.142993 2.817795 20 H 3.815005 3.930718 4.243435 4.206904 3.884652 21 C 3.732925 3.386642 2.950387 2.936505 3.380837 22 H 3.845560 3.106611 2.607733 3.106550 3.762847 23 H 4.750818 4.433287 4.008066 3.948257 4.364128 6 7 8 9 10 6 H 0.000000 7 H 2.654554 0.000000 8 O 2.840569 4.471761 0.000000 9 O 4.426459 2.819045 4.466647 0.000000 10 C 3.483274 2.694990 5.054672 4.435546 0.000000 11 C 3.725213 2.543494 4.629699 3.334663 1.381095 12 C 2.501834 3.644723 3.316426 4.988081 2.406589 13 C 2.854421 3.272086 4.488651 5.168486 1.416223 14 H 4.112247 2.910430 6.004655 4.916191 1.073500 15 H 4.494071 2.687411 5.374898 3.017116 2.133697 16 H 2.535238 4.361391 3.182938 5.758509 3.381897 17 H 3.072923 3.744569 5.112483 5.997178 2.157124 18 C 4.018118 3.593825 3.937820 3.556063 2.528191 19 H 4.160122 3.656208 3.578245 2.848194 3.356239 20 H 5.070049 4.486145 4.875314 4.229690 3.052371 21 C 3.562578 4.189250 3.289322 4.657668 2.889371 22 H 3.738549 4.713082 2.608406 4.796529 3.876828 23 H 4.461405 5.077548 4.214278 5.600632 3.277897 11 12 13 14 15 11 C 0.000000 12 C 2.750326 0.000000 13 C 2.411257 1.381559 0.000000 14 H 2.130843 3.375472 2.162637 0.000000 15 H 1.074334 3.817622 3.386800 2.457152 0.000000 16 H 3.811178 1.073934 2.135053 4.264498 4.870935 17 H 3.365853 2.131668 1.073357 2.482031 4.251118 18 C 1.523788 2.560687 2.934377 3.485865 2.210388 19 H 2.158814 3.223018 3.773627 4.264506 2.539139 20 H 2.105956 3.349428 3.588547 3.880734 2.507142 21 C 2.574130 1.514842 2.482095 3.955773 3.543911 22 H 3.423249 2.152078 3.379633 4.950248 4.313884 23 H 3.153464 2.085262 2.816973 4.264480 4.083319 16 17 18 19 20 16 H 0.000000 17 H 2.460896 0.000000 18 C 3.520925 4.007438 0.000000 19 H 4.065045 4.826711 1.077016 0.000000 20 H 4.290305 4.635323 1.084894 1.725087 0.000000 21 C 2.217918 3.445929 1.570104 2.200616 2.185407 22 H 2.458634 4.263559 2.218118 2.382462 2.817981 23 H 2.627610 3.675953 2.181658 2.967713 2.304215 21 22 23 21 C 0.000000 22 H 1.079720 0.000000 23 H 1.085679 1.733607 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.621936 0.983702 -0.162592 2 8 0 -1.958820 -0.254928 0.384089 3 6 0 -1.251442 -1.267207 -0.264138 4 6 0 -0.291857 -0.616251 -1.198109 5 6 0 -0.481448 0.757148 -1.082861 6 1 0 0.049331 -1.137858 -2.062360 7 1 0 -0.212369 1.491207 -1.805090 8 8 0 -1.410404 -2.414574 0.013213 9 8 0 -2.210510 1.978459 0.122870 10 6 0 2.111029 1.178486 -0.475806 11 6 0 1.074961 1.473387 0.388498 12 6 0 1.656077 -1.161414 -0.144813 13 6 0 2.402590 -0.177211 -0.763496 14 1 0 2.561527 1.959273 -1.058752 15 1 0 0.739043 2.487479 0.502384 16 1 0 1.726499 -2.181478 -0.473210 17 1 0 3.003702 -0.417790 -1.619581 18 6 0 0.716552 0.531275 1.531257 19 1 0 -0.343153 0.541851 1.723291 20 1 0 1.183550 0.937539 2.422244 21 6 0 1.232968 -0.931965 1.291529 22 1 0 0.517749 -1.676604 1.607394 23 1 0 2.127027 -1.094983 1.885484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2089286 0.8924383 0.6824315 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.5919618168 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999027 -0.026589 0.006818 -0.034513 Ang= -5.05 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.600162022 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0023 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 0.001568045 -0.002164264 -0.004428947 2 8 0.000633868 -0.000036379 -0.005735355 3 6 -0.007390783 0.002973565 0.004346764 4 6 0.004334145 -0.015709746 0.000191821 5 6 0.000516706 0.016753211 0.003703762 6 1 -0.001138368 -0.000574486 0.002210184 7 1 0.002804054 -0.000242746 0.000601616 8 8 0.002634645 0.002582567 -0.002413516 9 8 -0.001355610 -0.002135530 0.000864796 10 6 0.001048051 0.010995353 0.011048881 11 6 -0.004758843 0.008911096 -0.006273503 12 6 -0.007518251 -0.009416684 -0.007748281 13 6 0.011803669 -0.009692904 0.001469250 14 1 0.001562119 0.001159240 -0.001189640 15 1 -0.000308968 0.000185826 -0.001012346 16 1 -0.000972136 -0.000339792 0.000299880 17 1 -0.001056373 -0.000947985 0.000480125 18 6 -0.001348039 0.002950203 0.000572498 19 1 -0.002183908 0.001339931 0.002167886 20 1 -0.001726267 0.002668542 0.000127277 21 6 0.000109678 -0.004697628 0.000910112 22 1 0.002367484 -0.002792834 -0.000965643 23 1 0.000375081 -0.001768557 0.000772378 ------------------------------------------------------------------- Cartesian Forces: Max 0.016753211 RMS 0.004895003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017267752 RMS 0.002666735 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09438 -0.00369 0.00431 0.00558 0.01042 Eigenvalues --- 0.01152 0.01193 0.01478 0.02074 0.02283 Eigenvalues --- 0.02648 0.02832 0.03293 0.03344 0.03400 Eigenvalues --- 0.04376 0.04825 0.04910 0.05417 0.06470 Eigenvalues --- 0.06941 0.07040 0.07379 0.07602 0.08341 Eigenvalues --- 0.08441 0.09180 0.09732 0.10520 0.10794 Eigenvalues --- 0.11587 0.12533 0.13246 0.14229 0.15447 Eigenvalues --- 0.15824 0.19787 0.21049 0.21626 0.24572 Eigenvalues --- 0.24862 0.24966 0.25654 0.28391 0.29521 Eigenvalues --- 0.30272 0.30902 0.31726 0.35609 0.35662 Eigenvalues --- 0.35824 0.35827 0.35885 0.35938 0.36020 Eigenvalues --- 0.36051 0.37071 0.37083 0.39976 0.57787 Eigenvalues --- 0.60091 1.10343 1.117111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 R17 1 0.51899 0.51776 0.28976 -0.19287 -0.17673 R12 D20 D7 D18 D15 1 -0.17332 0.14104 0.13374 -0.12435 -0.12421 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07231 -0.00792 0.00087 -0.09438 2 R2 -0.00462 0.00382 -0.00067 -0.00369 3 R3 -0.00006 -0.01213 0.00034 0.00431 4 R4 0.07725 -0.01000 0.00011 0.00558 5 R5 0.00185 0.00135 -0.00081 0.01042 6 R6 -0.00008 -0.01206 0.00127 0.01152 7 R7 -0.00640 -0.19287 -0.00383 0.01193 8 R8 0.00072 -0.00384 -0.00085 0.01478 9 R9 -0.39123 0.51899 -0.00161 0.02074 10 R10 0.00078 -0.00433 0.00056 0.02283 11 R11 -0.40842 0.51776 0.00078 0.02648 12 R12 0.01077 -0.17332 0.00094 0.02832 13 R13 -0.24642 0.28976 0.00198 0.03293 14 R14 -0.00010 0.00219 -0.00054 0.03344 15 R15 0.00026 0.00242 -0.00068 0.03400 16 R16 -0.02029 -0.00621 0.00048 0.04376 17 R17 0.01209 -0.17673 0.00142 0.04825 18 R18 0.00027 0.00181 0.00224 0.04910 19 R19 -0.02820 -0.00567 0.00123 0.05417 20 R20 -0.00010 0.00171 -0.00184 0.06470 21 R21 0.00029 0.00010 -0.00093 0.06941 22 R22 -0.00016 -0.00053 -0.00026 0.07040 23 R23 -0.08743 0.02494 0.00013 0.07379 24 R24 0.00017 0.00071 0.00032 0.07602 25 R25 -0.00020 -0.00016 -0.00059 0.08341 26 A1 -0.07974 0.01039 -0.00106 0.08441 27 A2 0.06804 -0.03092 0.00174 0.09180 28 A3 0.01208 0.02038 0.00749 0.09732 29 A4 0.04600 -0.04547 0.00010 0.10520 30 A5 -0.07420 0.00634 -0.00042 0.10794 31 A6 0.06170 -0.02808 0.00067 0.11587 32 A7 0.00463 0.02338 0.00359 0.12533 33 A8 0.03370 0.02245 -0.00252 0.13246 34 A9 -0.14621 -0.00242 -0.00018 0.14229 35 A10 0.04533 -0.05464 0.00024 0.15447 36 A11 0.06596 0.04363 -0.00017 0.15824 37 A12 0.03858 0.00122 0.00152 0.19787 38 A13 -0.00490 -0.07389 -0.00150 0.21049 39 A14 0.04085 0.01837 -0.00157 0.21626 40 A15 -0.14529 -0.00084 -0.00310 0.24572 41 A16 0.04546 -0.05469 0.00436 0.24862 42 A17 0.06152 0.04307 0.00084 0.24966 43 A18 0.02735 -0.00048 0.00211 0.25654 44 A19 0.00781 -0.07826 -0.00069 0.28391 45 A20 0.05592 0.00179 -0.00022 0.29521 46 A21 -0.00776 0.00263 0.00524 0.30272 47 A22 -0.05057 0.00181 -0.00166 0.30902 48 A23 0.02279 -0.03916 -0.02667 0.31726 49 A24 0.03028 -0.02509 0.00148 0.35609 50 A25 0.02825 -0.05800 -0.00303 0.35662 51 A26 0.07204 0.00477 -0.00008 0.35824 52 A27 -0.12995 0.03656 -0.00060 0.35827 53 A28 0.02703 0.00377 -0.00010 0.35885 54 A29 0.01514 -0.03915 -0.00462 0.35938 55 A30 0.04636 -0.02661 -0.00042 0.36020 56 A31 0.01850 -0.05423 0.00203 0.36051 57 A32 0.06721 0.00998 0.00026 0.37071 58 A33 -0.13004 0.03752 -0.00172 0.37083 59 A34 0.02746 0.00507 -0.01251 0.39976 60 A35 0.05695 -0.00215 -0.00080 0.57787 61 A36 -0.05012 0.00118 -0.00524 0.60091 62 A37 -0.01015 0.00155 -0.00036 1.10343 63 A38 0.02141 0.00802 0.00278 1.11711 64 A39 0.00841 -0.00797 0.000001000.00000 65 A40 0.02955 0.00942 0.000001000.00000 66 A41 0.00020 -0.00455 0.000001000.00000 67 A42 -0.04958 -0.00091 0.000001000.00000 68 A43 -0.00972 -0.00549 0.000001000.00000 69 A44 0.01914 0.02911 0.000001000.00000 70 A45 0.01617 0.00061 0.000001000.00000 71 A46 0.02106 -0.01445 0.000001000.00000 72 A47 -0.04195 -0.00298 0.000001000.00000 73 A48 -0.01068 -0.01078 0.000001000.00000 74 A49 -0.00134 -0.00453 0.000001000.00000 75 D1 -0.22611 0.08182 0.000001000.00000 76 D2 -0.12369 0.04177 0.000001000.00000 77 D3 0.13117 -0.05334 0.000001000.00000 78 D4 0.06134 0.08851 0.000001000.00000 79 D5 0.07769 -0.03631 0.000001000.00000 80 D6 0.01575 -0.00811 0.000001000.00000 81 D7 -0.05407 0.13374 0.000001000.00000 82 D8 -0.03772 0.00892 0.000001000.00000 83 D9 0.23130 -0.07161 0.000001000.00000 84 D10 0.12230 -0.04783 0.000001000.00000 85 D11 -0.13996 0.03283 0.000001000.00000 86 D12 -0.07842 -0.10029 0.000001000.00000 87 D13 -0.07012 0.01923 0.000001000.00000 88 D14 -0.01978 0.00890 0.000001000.00000 89 D15 0.04176 -0.12421 0.000001000.00000 90 D16 0.05006 -0.00470 0.000001000.00000 91 D17 0.00047 0.01338 0.000001000.00000 92 D18 0.13945 -0.12435 0.000001000.00000 93 D19 0.07526 -0.04094 0.000001000.00000 94 D20 -0.14028 0.14104 0.000001000.00000 95 D21 -0.00130 0.00330 0.000001000.00000 96 D22 -0.06549 0.08671 0.000001000.00000 97 D23 -0.08115 0.06499 0.000001000.00000 98 D24 0.05783 -0.07274 0.000001000.00000 99 D25 -0.00636 0.01067 0.000001000.00000 100 D26 0.00606 -0.01707 0.000001000.00000 101 D27 -0.07502 -0.01372 0.000001000.00000 102 D28 -0.12094 0.00203 0.000001000.00000 103 D29 0.07339 -0.01490 0.000001000.00000 104 D30 -0.00769 -0.01155 0.000001000.00000 105 D31 -0.05360 0.00420 0.000001000.00000 106 D32 0.15198 0.00229 0.000001000.00000 107 D33 0.07090 0.00565 0.000001000.00000 108 D34 0.02498 0.02140 0.000001000.00000 109 D35 -0.02001 0.01946 0.000001000.00000 110 D36 0.06257 0.01273 0.000001000.00000 111 D37 0.10437 -0.00314 0.000001000.00000 112 D38 -0.08325 0.01822 0.000001000.00000 113 D39 -0.00068 0.01149 0.000001000.00000 114 D40 0.04112 -0.00438 0.000001000.00000 115 D41 -0.16085 0.00352 0.000001000.00000 116 D42 -0.07827 -0.00321 0.000001000.00000 117 D43 -0.03647 -0.01908 0.000001000.00000 118 D44 0.05705 -0.03497 0.000001000.00000 119 D45 -0.00368 0.01712 0.000001000.00000 120 D46 0.08480 -0.12177 0.000001000.00000 121 D47 0.03763 0.00050 0.000001000.00000 122 D48 -0.02311 0.05259 0.000001000.00000 123 D49 0.06537 -0.08630 0.000001000.00000 124 D50 0.00416 0.02185 0.000001000.00000 125 D51 -0.01084 0.02449 0.000001000.00000 126 D52 0.01860 -0.01373 0.000001000.00000 127 D53 0.00360 -0.01108 0.000001000.00000 128 D54 -0.02755 0.00663 0.000001000.00000 129 D55 -0.04327 0.01245 0.000001000.00000 130 D56 -0.05394 0.01892 0.000001000.00000 131 D57 -0.04483 0.08135 0.000001000.00000 132 D58 -0.06055 0.08717 0.000001000.00000 133 D59 -0.07122 0.09363 0.000001000.00000 134 D60 0.02834 -0.05121 0.000001000.00000 135 D61 0.01263 -0.04539 0.000001000.00000 136 D62 0.00196 -0.03892 0.000001000.00000 137 D63 -0.07709 0.01464 0.000001000.00000 138 D64 -0.05573 0.01204 0.000001000.00000 139 D65 0.00128 -0.03869 0.000001000.00000 140 D66 0.02264 -0.04129 0.000001000.00000 141 D67 -0.07934 0.09117 0.000001000.00000 142 D68 -0.05798 0.08858 0.000001000.00000 143 D69 0.06094 -0.02599 0.000001000.00000 144 D70 0.03280 -0.00677 0.000001000.00000 145 D71 0.05057 -0.01973 0.000001000.00000 146 D72 0.05429 -0.09234 0.000001000.00000 147 D73 0.02615 -0.07312 0.000001000.00000 148 D74 0.04393 -0.08608 0.000001000.00000 149 D75 -0.01149 0.03399 0.000001000.00000 150 D76 -0.03963 0.05322 0.000001000.00000 151 D77 -0.02185 0.04025 0.000001000.00000 152 D78 -0.00251 0.00438 0.000001000.00000 153 D79 -0.00604 -0.01739 0.000001000.00000 154 D80 0.02799 -0.00300 0.000001000.00000 155 D81 0.00976 0.02154 0.000001000.00000 156 D82 0.00624 -0.00023 0.000001000.00000 157 D83 0.04026 0.01416 0.000001000.00000 158 D84 -0.02502 0.01211 0.000001000.00000 159 D85 -0.02854 -0.00967 0.000001000.00000 160 D86 0.00548 0.00472 0.000001000.00000 RFO step: Lambda0=7.962712360D-06 Lambda=-5.53287671D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08795199 RMS(Int)= 0.00375308 Iteration 2 RMS(Cart)= 0.00430011 RMS(Int)= 0.00106438 Iteration 3 RMS(Cart)= 0.00000781 RMS(Int)= 0.00106435 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63653 -0.00039 0.00000 0.00430 0.00520 2.64173 R2 2.80224 -0.00221 0.00000 -0.00927 -0.00915 2.79309 R3 2.24984 0.00161 0.00000 0.00140 0.00140 2.25124 R4 2.63567 0.00031 0.00000 0.00508 0.00553 2.64120 R5 2.81363 -0.00280 0.00000 -0.01052 -0.01115 2.80247 R6 2.25079 0.00215 0.00000 0.00271 0.00271 2.25350 R7 2.62900 -0.01335 0.00000 -0.04446 -0.04550 2.58350 R8 2.01361 -0.00168 0.00000 -0.00483 -0.00483 2.00878 R9 4.30969 -0.00098 0.00000 -0.00669 -0.00714 4.30255 R10 2.01135 -0.00140 0.00000 -0.00464 -0.00464 2.00671 R11 4.26773 0.00295 0.00000 0.03415 0.03407 4.30180 R12 2.60989 -0.00995 0.00000 -0.03798 -0.03712 2.57278 R13 2.67627 -0.01727 0.00000 -0.06843 -0.06711 2.60917 R14 2.02862 -0.00073 0.00000 -0.00257 -0.00257 2.02605 R15 2.03020 -0.00017 0.00000 -0.00093 -0.00093 2.02927 R16 2.87954 -0.00118 0.00000 -0.00819 -0.00908 2.87047 R17 2.61077 -0.01134 0.00000 -0.04227 -0.04196 2.56880 R18 2.02944 -0.00048 0.00000 -0.00259 -0.00259 2.02685 R19 2.86264 0.00108 0.00000 0.00502 0.00512 2.86776 R20 2.02835 -0.00022 0.00000 -0.00040 -0.00040 2.02795 R21 2.03526 -0.00210 0.00000 -0.00948 -0.00948 2.02578 R22 2.05015 -0.00020 0.00000 -0.00044 -0.00044 2.04971 R23 2.96707 -0.01118 0.00000 -0.04949 -0.04994 2.91712 R24 2.04038 0.00006 0.00000 0.00267 0.00267 2.04305 R25 2.05164 -0.00018 0.00000 0.00045 0.00045 2.05208 A1 1.86841 -0.00277 0.00000 -0.01445 -0.01650 1.85192 A2 2.12758 0.00251 0.00000 0.01301 0.01224 2.13982 A3 2.28719 0.00026 0.00000 0.00174 0.00111 2.28830 A4 1.91747 0.00027 0.00000 0.01307 0.01214 1.92961 A5 1.87664 -0.00298 0.00000 -0.01556 -0.02025 1.85639 A6 2.12145 0.00250 0.00000 0.01583 0.01413 2.13557 A7 2.28266 0.00069 0.00000 0.00863 0.00692 2.28958 A8 1.86692 0.00299 0.00000 0.01447 0.01415 1.88107 A9 2.09569 -0.00194 0.00000 -0.00256 -0.00132 2.09437 A10 1.72770 0.00097 0.00000 0.05199 0.05222 1.77992 A11 2.20691 -0.00080 0.00000 0.00437 0.00283 2.20974 A12 1.89033 -0.00076 0.00000 -0.01024 -0.01308 1.87726 A13 1.55489 -0.00086 0.00000 -0.06506 -0.06335 1.49153 A14 1.88288 0.00265 0.00000 0.01104 0.01002 1.89290 A15 2.10619 -0.00272 0.00000 -0.02654 -0.02661 2.07957 A16 1.64814 0.00220 0.00000 0.02511 0.02834 1.67647 A17 2.20208 -0.00035 0.00000 0.00339 0.00424 2.20632 A18 1.84745 -0.00132 0.00000 -0.01823 -0.02106 1.82639 A19 1.61995 0.00001 0.00000 0.01763 0.01776 1.63771 A20 2.07827 0.00201 0.00000 0.00335 0.00070 2.07897 A21 2.09364 -0.00035 0.00000 -0.01358 -0.01452 2.07912 A22 2.09386 -0.00190 0.00000 -0.00792 -0.00917 2.08469 A23 1.61237 -0.00119 0.00000 -0.00704 -0.00779 1.60457 A24 1.72434 -0.00064 0.00000 0.00762 0.00844 1.73278 A25 1.70159 0.00299 0.00000 0.01727 0.01655 1.71814 A26 2.09723 -0.00051 0.00000 -0.00963 -0.00918 2.08805 A27 2.11035 0.00022 0.00000 -0.00208 -0.00262 2.10774 A28 2.01591 -0.00012 0.00000 0.00523 0.00535 2.02126 A29 1.65531 -0.00065 0.00000 -0.00851 -0.00930 1.64601 A30 1.71311 -0.00111 0.00000 -0.00530 -0.00441 1.70870 A31 1.73467 0.00239 0.00000 0.02464 0.02425 1.75893 A32 2.09935 -0.00027 0.00000 -0.00310 -0.00230 2.09704 A33 2.05740 0.00005 0.00000 -0.01376 -0.01442 2.04298 A34 2.03995 -0.00003 0.00000 0.01215 0.01202 2.05197 A35 2.07114 0.00082 0.00000 0.00360 0.00048 2.07163 A36 2.08503 -0.00120 0.00000 0.00696 0.00604 2.09107 A37 2.09451 0.00067 0.00000 0.01462 0.01371 2.10822 A38 1.93807 0.00194 0.00000 0.00674 0.00613 1.94421 A39 1.85786 0.00211 0.00000 0.03203 0.03340 1.89126 A40 1.96527 -0.00272 0.00000 -0.02261 -0.02499 1.94028 A41 1.84775 -0.00017 0.00000 0.00354 0.00293 1.85068 A42 1.93906 -0.00001 0.00000 -0.01878 -0.01816 1.92090 A43 1.91007 -0.00095 0.00000 0.00305 0.00395 1.91402 A44 1.95821 -0.00092 0.00000 -0.00674 -0.00892 1.94929 A45 1.93686 0.00198 0.00000 0.00493 0.00623 1.94309 A46 1.84001 0.00069 0.00000 0.00574 0.00550 1.84551 A47 1.96079 -0.00131 0.00000 -0.01628 -0.01652 1.94427 A48 1.90420 -0.00110 0.00000 -0.00851 -0.00702 1.89718 A49 1.85657 0.00083 0.00000 0.02374 0.02334 1.87990 D1 -0.15032 0.00151 0.00000 0.07779 0.07889 -0.07143 D2 2.98780 0.00155 0.00000 0.15767 0.15891 -3.13648 D3 0.13887 -0.00031 0.00000 0.00330 0.00246 0.14133 D4 2.85881 -0.00115 0.00000 -0.02060 -0.02074 2.83807 D5 -1.75013 -0.00020 0.00000 0.01151 0.01239 -1.73775 D6 -2.99881 -0.00036 0.00000 -0.08664 -0.08706 -3.08588 D7 -0.27888 -0.00120 0.00000 -0.11054 -0.11026 -0.38914 D8 1.39537 -0.00025 0.00000 -0.07843 -0.07713 1.31823 D9 0.10573 -0.00174 0.00000 -0.12412 -0.12383 -0.01810 D10 -3.10328 0.00113 0.00000 -0.00116 -0.00126 -3.10454 D11 -0.01562 0.00154 0.00000 0.12455 0.12412 0.10850 D12 -2.69352 0.00115 0.00000 0.09221 0.09220 -2.60132 D13 1.94580 0.00198 0.00000 0.13825 0.13620 2.08201 D14 -3.08131 -0.00178 0.00000 -0.01409 -0.01369 -3.09500 D15 0.52398 -0.00216 0.00000 -0.04643 -0.04561 0.47836 D16 -1.11988 -0.00133 0.00000 -0.00039 -0.00161 -1.12150 D17 -0.07411 -0.00087 0.00000 -0.07764 -0.07811 -0.15222 D18 -2.76451 0.00070 0.00000 -0.04300 -0.04342 -2.80792 D19 1.67361 0.00197 0.00000 -0.05295 -0.05150 1.62211 D20 2.56551 -0.00075 0.00000 -0.04473 -0.04458 2.52093 D21 -0.12488 0.00082 0.00000 -0.01009 -0.00988 -0.13477 D22 -1.96995 0.00210 0.00000 -0.02004 -0.01796 -1.98791 D23 -1.92144 -0.00294 0.00000 -0.13844 -0.13801 -2.05945 D24 1.67135 -0.00137 0.00000 -0.10380 -0.10331 1.56803 D25 -0.17372 -0.00010 0.00000 -0.11375 -0.11139 -0.28512 D26 -2.80028 -0.00251 0.00000 0.06199 0.06355 -2.73673 D27 1.36128 -0.00189 0.00000 0.06804 0.06869 1.42997 D28 -0.71776 -0.00216 0.00000 0.05046 0.05095 -0.66681 D29 -0.85742 0.00094 0.00000 0.09644 0.09703 -0.76039 D30 -2.97905 0.00157 0.00000 0.10250 0.10218 -2.87687 D31 1.22510 0.00129 0.00000 0.08492 0.08443 1.30953 D32 1.38284 -0.00046 0.00000 0.07206 0.07398 1.45682 D33 -0.73879 0.00016 0.00000 0.07811 0.07913 -0.65966 D34 -2.81782 -0.00011 0.00000 0.06053 0.06139 -2.75644 D35 3.08861 0.00237 0.00000 0.10874 0.10763 -3.08695 D36 -1.08241 0.00152 0.00000 0.09853 0.09780 -0.98461 D37 0.96615 0.00198 0.00000 0.10988 0.10960 1.07575 D38 1.16861 -0.00090 0.00000 0.09217 0.09205 1.26066 D39 -3.00240 -0.00176 0.00000 0.08196 0.08222 -2.92019 D40 -0.95385 -0.00130 0.00000 0.09331 0.09402 -0.85983 D41 -1.08145 -0.00014 0.00000 0.08671 0.08664 -0.99480 D42 1.03072 -0.00100 0.00000 0.07650 0.07681 1.10754 D43 3.07928 -0.00054 0.00000 0.08785 0.08861 -3.11529 D44 -1.20266 -0.00026 0.00000 0.06640 0.06748 -1.13518 D45 -2.97605 0.00128 0.00000 0.06330 0.06374 -2.91231 D46 0.54613 0.00255 0.00000 0.08205 0.08174 0.62787 D47 1.73949 -0.00186 0.00000 -0.03715 -0.03613 1.70336 D48 -0.03391 -0.00031 0.00000 -0.04025 -0.03987 -0.07378 D49 -2.79491 0.00096 0.00000 -0.02150 -0.02187 -2.81678 D50 -0.02402 -0.00095 0.00000 -0.13050 -0.13029 -0.15431 D51 2.84663 0.00032 0.00000 -0.02548 -0.02563 2.82099 D52 -2.96614 0.00046 0.00000 -0.02628 -0.02573 -2.99187 D53 -0.09549 0.00173 0.00000 0.07874 0.07893 -0.01657 D54 -0.85726 0.00027 0.00000 0.09335 0.09304 -0.76423 D55 -2.86045 -0.00169 0.00000 0.06784 0.06688 -2.79357 D56 1.32977 -0.00031 0.00000 0.05638 0.05530 1.38507 D57 -2.55604 -0.00022 0.00000 0.09140 0.09258 -2.46346 D58 1.72396 -0.00218 0.00000 0.06589 0.06643 1.79039 D59 -0.36900 -0.00080 0.00000 0.05443 0.05484 -0.31416 D60 0.94937 0.00108 0.00000 0.11233 0.11286 1.06223 D61 -1.05381 -0.00088 0.00000 0.08682 0.08671 -0.96711 D62 3.13641 0.00050 0.00000 0.07536 0.07512 -3.07166 D63 1.15724 0.00243 0.00000 0.07842 0.07787 1.23512 D64 -1.71189 0.00145 0.00000 -0.02596 -0.02660 -1.73850 D65 2.94402 0.00066 0.00000 0.06626 0.06652 3.01054 D66 0.07488 -0.00032 0.00000 -0.03812 -0.03796 0.03693 D67 -0.64568 0.00004 0.00000 0.05778 0.05827 -0.58741 D68 2.76837 -0.00094 0.00000 -0.04660 -0.04621 2.72216 D69 -0.99835 -0.00088 0.00000 0.07316 0.07529 -0.92306 D70 1.21116 -0.00178 0.00000 0.05012 0.05139 1.26255 D71 -3.06894 0.00052 0.00000 0.08351 0.08515 -2.98379 D72 0.75777 -0.00027 0.00000 0.07361 0.07412 0.83189 D73 2.96729 -0.00116 0.00000 0.05057 0.05022 3.01751 D74 -1.31282 0.00113 0.00000 0.08396 0.08398 -1.22883 D75 -2.81666 -0.00093 0.00000 0.06178 0.06262 -2.75404 D76 -0.60715 -0.00183 0.00000 0.03874 0.03872 -0.56843 D77 1.39593 0.00047 0.00000 0.07213 0.07248 1.46842 D78 -0.24943 0.00116 0.00000 -0.11673 -0.11543 -0.36486 D79 -2.44596 0.00028 0.00000 -0.10493 -0.10385 -2.54981 D80 1.78290 0.00077 0.00000 -0.11898 -0.11823 1.66467 D81 1.93707 0.00164 0.00000 -0.13983 -0.13932 1.79775 D82 -0.25947 0.00077 0.00000 -0.12803 -0.12774 -0.38721 D83 -2.31379 0.00125 0.00000 -0.14208 -0.14212 -2.45591 D84 -2.31194 0.00084 0.00000 -0.14468 -0.14399 -2.45593 D85 1.77470 -0.00003 0.00000 -0.13288 -0.13241 1.64230 D86 -0.27961 0.00045 0.00000 -0.14694 -0.14679 -0.42640 Item Value Threshold Converged? Maximum Force 0.017268 0.000450 NO RMS Force 0.002667 0.000300 NO Maximum Displacement 0.330190 0.001800 NO RMS Displacement 0.087813 0.001200 NO Predicted change in Energy=-4.359188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.585378 -1.306268 -0.588006 2 8 0 2.214999 -0.300589 0.151200 3 6 0 1.628060 0.940774 -0.109546 4 6 0 0.560785 0.696454 -1.109814 5 6 0 0.460812 -0.654795 -1.291944 6 1 0 0.310406 1.451401 -1.815033 7 1 0 0.012905 -1.147947 -2.118877 8 8 0 2.026847 1.951267 0.382320 9 8 0 1.912601 -2.449995 -0.524584 10 6 0 -2.133979 -0.746023 -0.582244 11 6 0 -1.153179 -1.314902 0.171390 12 6 0 -1.301027 1.378298 0.009386 13 6 0 -2.151004 0.625736 -0.738295 14 1 0 -2.695111 -1.360377 -1.258398 15 1 0 -1.000438 -2.377024 0.130149 16 1 0 -1.207653 2.430518 -0.176373 17 1 0 -2.711361 1.064365 -1.541564 18 6 0 -0.625728 -0.618673 1.414120 19 1 0 0.435062 -0.740063 1.509885 20 1 0 -1.061815 -1.096693 2.284643 21 6 0 -0.988630 0.881730 1.408957 22 1 0 -0.214452 1.476411 1.873559 23 1 0 -1.900745 1.021296 1.981478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397941 0.000000 3 C 2.297812 1.397664 0.000000 4 C 2.309322 2.306659 1.483006 0.000000 5 C 1.478037 2.298977 2.303556 1.367128 0.000000 6 H 3.276567 3.250079 2.214868 1.063000 2.175387 7 H 2.200296 3.274215 3.317965 2.172601 1.061903 8 O 3.427530 2.271491 1.192501 2.439336 3.470905 9 O 1.191305 2.273340 3.427905 3.474196 2.432956 10 C 3.761320 4.432828 4.149900 3.101745 2.691642 11 C 2.841910 3.517650 3.591976 2.936785 2.276413 12 C 3.986866 3.898872 2.963971 2.276810 2.988478 13 C 4.209011 4.550963 3.843944 2.738033 2.961059 14 H 4.333006 5.217212 5.030405 3.854022 3.234011 15 H 2.889414 3.827671 4.239604 3.663494 2.669021 16 H 4.683378 4.390990 3.203915 2.646821 3.680683 17 H 4.999114 5.384940 4.571272 3.320950 3.616699 18 C 3.061093 3.125040 3.135761 3.083442 2.916274 19 H 2.458651 2.281960 2.621262 2.990353 2.803244 20 H 3.911990 3.990347 4.137492 4.167798 3.912242 21 C 3.924375 3.639103 3.025956 2.962975 3.428798 22 H 4.128195 3.467922 2.759432 3.179598 3.875362 23 H 4.916590 4.694321 4.102601 3.964939 4.370529 6 7 8 9 10 6 H 0.000000 7 H 2.633902 0.000000 8 O 2.832736 4.462855 0.000000 9 O 4.410576 2.801061 4.495179 0.000000 10 C 3.510478 2.670561 5.051557 4.391088 0.000000 11 C 3.706803 2.575452 4.563432 3.342428 1.361454 12 C 2.435275 3.554973 3.397369 5.026763 2.357239 13 C 2.810627 3.120010 4.524075 5.100850 1.380711 14 H 4.153200 2.849369 5.996318 4.791322 1.072140 15 H 4.489865 2.756015 5.287925 2.986603 2.110115 16 H 2.438929 4.250705 3.317199 5.803158 3.333650 17 H 3.058702 3.556578 5.190235 5.896270 2.128654 18 C 3.948289 3.629057 3.834756 3.681770 2.505297 19 H 3.984110 3.675936 3.323919 3.040733 3.313158 20 H 5.018278 4.533061 4.738009 4.309331 3.080836 21 C 3.522234 4.191453 3.360208 4.822459 2.815366 22 H 3.725831 4.783147 2.733625 5.068739 3.828155 23 H 4.414485 5.018026 4.341444 5.733395 3.122577 11 12 13 14 15 11 C 0.000000 12 C 2.702115 0.000000 13 C 2.364161 1.359352 0.000000 14 H 2.103311 3.324318 2.123959 0.000000 15 H 1.073841 3.769268 3.330851 2.415275 0.000000 16 H 3.761924 1.072564 2.112560 4.213573 4.821759 17 H 3.320098 2.119680 1.073143 2.441274 4.191067 18 C 1.518986 2.533218 2.916832 3.460466 2.209251 19 H 2.155115 3.122971 3.688829 4.224473 2.577591 20 H 2.126453 3.370399 3.645716 3.910285 2.506963 21 C 2.526626 1.517553 2.455064 3.879936 3.500710 22 H 3.401473 2.159956 3.360903 4.900020 4.301885 23 H 3.048457 2.091951 2.759758 4.098802 3.973229 16 17 18 19 20 16 H 0.000000 17 H 2.447705 0.000000 18 C 3.487961 3.989806 0.000000 19 H 3.948995 4.739966 1.071999 0.000000 20 H 4.303381 4.693723 1.084659 1.722811 0.000000 21 C 2.227103 3.421510 1.543675 2.160393 2.164795 22 H 2.469614 4.250577 2.183943 2.338137 2.740051 23 H 2.668822 3.615353 2.153383 2.963238 2.298170 21 22 23 21 C 0.000000 22 H 1.081135 0.000000 23 H 1.085916 1.749960 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698629 0.963607 -0.160780 2 8 0 -2.037728 -0.297771 0.337393 3 6 0 -1.221882 -1.283278 -0.225313 4 6 0 -0.314863 -0.586108 -1.169017 5 6 0 -0.520769 0.758227 -1.029721 6 1 0 0.033860 -1.087194 -2.039233 7 1 0 -0.256103 1.512255 -1.729030 8 8 0 -1.354966 -2.441585 0.025031 9 8 0 -2.256512 1.959533 0.179962 10 6 0 2.042833 1.273237 -0.391249 11 6 0 1.026566 1.421741 0.502454 12 6 0 1.732966 -1.061556 -0.294829 13 6 0 2.340013 0.011660 -0.867139 14 1 0 2.403892 2.134034 -0.918648 15 1 0 0.647637 2.403243 0.717398 16 1 0 1.852016 -2.038566 -0.721060 17 1 0 2.915128 -0.097443 -1.766570 18 6 0 0.761063 0.364105 1.559918 19 1 0 -0.290045 0.217590 1.711202 20 1 0 1.153082 0.721072 2.506164 21 6 0 1.434543 -0.974901 1.190568 22 1 0 0.844948 -1.817915 1.523070 23 1 0 2.398175 -1.028895 1.688272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2217043 0.8772330 0.6744969 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.7764160896 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999481 -0.025088 -0.011666 -0.016482 Ang= -3.69 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.598112381 A.U. after 14 cycles NFock= 14 Conv=0.89D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008502260 -0.001082980 0.011356448 2 8 0.001673143 -0.001469388 0.005004060 3 6 0.009702951 0.002643259 -0.010731098 4 6 -0.004722596 0.003099289 0.000802886 5 6 0.005222079 -0.002003252 -0.004248774 6 1 -0.000922317 0.001055768 0.001188840 7 1 -0.000494044 -0.000300758 -0.000976154 8 8 -0.003069555 -0.003235491 0.001830495 9 8 0.003821731 0.001819069 -0.003048478 10 6 -0.002990897 -0.013810456 -0.009992803 11 6 0.002625536 -0.010240764 0.009436205 12 6 0.000662501 0.006656966 0.003173515 13 6 -0.011575412 0.014554658 -0.001259485 14 1 -0.001008709 -0.000427338 -0.000810616 15 1 0.000658504 -0.000331410 -0.000327082 16 1 0.000143497 0.000577396 0.001035837 17 1 0.001152175 -0.000203126 -0.001122339 18 6 0.003521918 0.000697478 -0.002310589 19 1 0.003624991 -0.002974285 0.000991367 20 1 -0.002311156 0.000351090 -0.001676765 21 6 0.001175690 0.004325730 0.002006508 22 1 0.000505830 -0.001054206 -0.000868714 23 1 0.001106400 0.001352751 0.000546736 ------------------------------------------------------------------- Cartesian Forces: Max 0.014554658 RMS 0.004776051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017456880 RMS 0.002461716 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.09456 -0.00125 0.00438 0.00573 0.01072 Eigenvalues --- 0.01152 0.01473 0.01590 0.02053 0.02278 Eigenvalues --- 0.02659 0.02846 0.03366 0.03472 0.03652 Eigenvalues --- 0.04433 0.04833 0.04951 0.05462 0.06413 Eigenvalues --- 0.06980 0.07069 0.07286 0.07513 0.08130 Eigenvalues --- 0.08255 0.08998 0.09705 0.10266 0.10626 Eigenvalues --- 0.11557 0.12553 0.13483 0.14314 0.15379 Eigenvalues --- 0.15897 0.19676 0.21034 0.21621 0.24342 Eigenvalues --- 0.24900 0.24939 0.25620 0.28290 0.29556 Eigenvalues --- 0.30282 0.30870 0.33154 0.35621 0.35726 Eigenvalues --- 0.35824 0.35827 0.35886 0.35983 0.36020 Eigenvalues --- 0.36066 0.37071 0.37096 0.40091 0.57885 Eigenvalues --- 0.60044 1.10346 1.117251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 R13 R7 R17 1 0.51995 0.51671 0.28716 -0.19261 -0.17901 R12 D20 D18 D15 D7 1 -0.17313 0.14088 -0.12829 -0.12661 0.12467 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07150 -0.00722 0.00417 -0.09456 2 R2 -0.00485 0.00387 0.00218 -0.00125 3 R3 -0.00005 -0.01200 0.00096 0.00438 4 R4 0.07640 -0.00953 -0.00059 0.00573 5 R5 0.00266 0.00069 -0.00105 0.01072 6 R6 -0.00009 -0.01186 0.00029 0.01152 7 R7 -0.00800 -0.19261 0.00171 0.01473 8 R8 0.00051 -0.00398 0.00402 0.01590 9 R9 -0.38178 0.51671 0.00104 0.02053 10 R10 0.00054 -0.00452 0.00029 0.02278 11 R11 -0.40151 0.51995 -0.00064 0.02659 12 R12 0.00651 -0.17313 -0.00071 0.02846 13 R13 -0.24833 0.28716 0.00004 0.03366 14 R14 -0.00002 0.00206 0.00118 0.03472 15 R15 0.00017 0.00239 0.00703 0.03652 16 R16 -0.01879 -0.00804 0.00143 0.04433 17 R17 0.01223 -0.17901 0.00017 0.04833 18 R18 0.00021 0.00171 -0.00101 0.04951 19 R19 -0.03010 -0.00491 0.00023 0.05462 20 R20 -0.00005 0.00169 -0.00192 0.06413 21 R21 0.00032 -0.00042 0.00108 0.06980 22 R22 -0.00009 -0.00053 -0.00112 0.07069 23 R23 -0.08744 0.02169 0.00011 0.07286 24 R24 0.00006 0.00085 0.00189 0.07513 25 R25 -0.00013 -0.00010 0.00184 0.08130 26 A1 -0.07798 0.00973 -0.00091 0.08255 27 A2 0.06345 -0.02885 -0.00061 0.08998 28 A3 0.00589 0.02210 -0.00232 0.09705 29 A4 0.05498 -0.04869 -0.00145 0.10266 30 A5 -0.06386 0.00305 0.00213 0.10626 31 A6 0.06298 -0.02726 0.00074 0.11557 32 A7 0.00755 0.02248 -0.00329 0.12553 33 A8 0.03460 0.02324 0.00172 0.13483 34 A9 -0.14767 -0.00357 -0.00056 0.14314 35 A10 0.04324 -0.05291 0.00018 0.15379 36 A11 0.07193 0.04089 0.00122 0.15897 37 A12 0.03710 0.00013 -0.00114 0.19676 38 A13 -0.00452 -0.07636 -0.00509 0.21034 39 A14 0.04595 0.01659 0.00336 0.21621 40 A15 -0.14945 0.00093 0.00085 0.24342 41 A16 0.03990 -0.05082 -0.00394 0.24900 42 A17 0.06075 0.04601 -0.00425 0.24939 43 A18 0.02669 -0.00090 0.00103 0.25620 44 A19 0.01055 -0.07995 -0.00264 0.28290 45 A20 0.05586 0.00618 0.00070 0.29556 46 A21 -0.00909 0.00048 -0.00250 0.30282 47 A22 -0.05046 0.00199 0.00110 0.30870 48 A23 0.02048 -0.03642 0.02358 0.33154 49 A24 0.02776 -0.02462 -0.00180 0.35621 50 A25 0.02842 -0.05967 0.00624 0.35726 51 A26 0.07358 0.00354 -0.00022 0.35824 52 A27 -0.12996 0.03756 -0.00023 0.35827 53 A28 0.02576 0.00572 -0.00092 0.35886 54 A29 0.01948 -0.04465 0.00542 0.35983 55 A30 0.04348 -0.02523 0.00048 0.36020 56 A31 0.01531 -0.05094 -0.00404 0.36066 57 A32 0.06800 0.01145 -0.00050 0.37071 58 A33 -0.13196 0.03895 0.00304 0.37096 59 A34 0.02876 0.00394 0.00767 0.40091 60 A35 0.06089 -0.00504 -0.00040 0.57885 61 A36 -0.05381 0.00207 0.00374 0.60044 62 A37 -0.00999 0.00404 0.00153 1.10346 63 A38 0.02183 0.00962 -0.00297 1.11725 64 A39 0.00717 -0.00535 0.000001000.00000 65 A40 0.03066 0.00395 0.000001000.00000 66 A41 -0.00080 -0.00447 0.000001000.00000 67 A42 -0.04910 -0.00172 0.000001000.00000 68 A43 -0.01087 -0.00266 0.000001000.00000 69 A44 0.01780 0.03357 0.000001000.00000 70 A45 0.01671 -0.00133 0.000001000.00000 71 A46 0.02162 -0.01449 0.000001000.00000 72 A47 -0.04017 -0.00481 0.000001000.00000 73 A48 -0.01134 -0.01211 0.000001000.00000 74 A49 -0.00276 -0.00307 0.000001000.00000 75 D1 -0.23176 0.08573 0.000001000.00000 76 D2 -0.12630 0.04823 0.000001000.00000 77 D3 0.13437 -0.05283 0.000001000.00000 78 D4 0.07249 0.08595 0.000001000.00000 79 D5 0.08032 -0.03595 0.000001000.00000 80 D6 0.01941 -0.01411 0.000001000.00000 81 D7 -0.04247 0.12467 0.000001000.00000 82 D8 -0.03464 0.00277 0.000001000.00000 83 D9 0.23932 -0.07611 0.000001000.00000 84 D10 0.12752 -0.04799 0.000001000.00000 85 D11 -0.14824 0.04339 0.000001000.00000 86 D12 -0.08919 -0.09275 0.000001000.00000 87 D13 -0.07528 0.02885 0.000001000.00000 88 D14 -0.02064 0.00952 0.000001000.00000 89 D15 0.03842 -0.12661 0.000001000.00000 90 D16 0.05232 -0.00502 0.000001000.00000 91 D17 -0.00113 0.00780 0.000001000.00000 92 D18 0.13511 -0.12829 0.000001000.00000 93 D19 0.06898 -0.04321 0.000001000.00000 94 D20 -0.13616 0.14088 0.000001000.00000 95 D21 0.00008 0.00479 0.000001000.00000 96 D22 -0.06605 0.08987 0.000001000.00000 97 D23 -0.08267 0.05774 0.000001000.00000 98 D24 0.05357 -0.07835 0.000001000.00000 99 D25 -0.01257 0.00673 0.000001000.00000 100 D26 0.00281 -0.00908 0.000001000.00000 101 D27 -0.07838 -0.00717 0.000001000.00000 102 D28 -0.12590 0.01008 0.000001000.00000 103 D29 0.07370 -0.00625 0.000001000.00000 104 D30 -0.00750 -0.00434 0.000001000.00000 105 D31 -0.05502 0.01291 0.000001000.00000 106 D32 0.15345 0.01134 0.000001000.00000 107 D33 0.07226 0.01326 0.000001000.00000 108 D34 0.02474 0.03050 0.000001000.00000 109 D35 -0.01878 0.02864 0.000001000.00000 110 D36 0.06448 0.02130 0.000001000.00000 111 D37 0.10600 0.00523 0.000001000.00000 112 D38 -0.08574 0.02760 0.000001000.00000 113 D39 -0.00248 0.02027 0.000001000.00000 114 D40 0.03903 0.00419 0.000001000.00000 115 D41 -0.16326 0.00971 0.000001000.00000 116 D42 -0.08000 0.00237 0.000001000.00000 117 D43 -0.03849 -0.01370 0.000001000.00000 118 D44 0.05383 -0.03338 0.000001000.00000 119 D45 -0.00173 0.01608 0.000001000.00000 120 D46 0.08020 -0.12009 0.000001000.00000 121 D47 0.03152 -0.00148 0.000001000.00000 122 D48 -0.02405 0.04798 0.000001000.00000 123 D49 0.05789 -0.08818 0.000001000.00000 124 D50 0.00329 0.01438 0.000001000.00000 125 D51 -0.01707 0.02194 0.000001000.00000 126 D52 0.01833 -0.01737 0.000001000.00000 127 D53 -0.00202 -0.00981 0.000001000.00000 128 D54 -0.02741 0.01373 0.000001000.00000 129 D55 -0.04305 0.01695 0.000001000.00000 130 D56 -0.05307 0.02126 0.000001000.00000 131 D57 -0.03985 0.08536 0.000001000.00000 132 D58 -0.05549 0.08858 0.000001000.00000 133 D59 -0.06551 0.09289 0.000001000.00000 134 D60 0.02690 -0.04502 0.000001000.00000 135 D61 0.01127 -0.04180 0.000001000.00000 136 D62 0.00124 -0.03748 0.000001000.00000 137 D63 -0.07835 0.01707 0.000001000.00000 138 D64 -0.05357 0.00963 0.000001000.00000 139 D65 -0.00205 -0.03745 0.000001000.00000 140 D66 0.02273 -0.04489 0.000001000.00000 141 D67 -0.07889 0.09152 0.000001000.00000 142 D68 -0.05410 0.08408 0.000001000.00000 143 D69 0.05868 -0.01973 0.000001000.00000 144 D70 0.03204 -0.00161 0.000001000.00000 145 D71 0.04983 -0.01433 0.000001000.00000 146 D72 0.05165 -0.08852 0.000001000.00000 147 D73 0.02501 -0.07040 0.000001000.00000 148 D74 0.04280 -0.08312 0.000001000.00000 149 D75 -0.01121 0.03874 0.000001000.00000 150 D76 -0.03785 0.05687 0.000001000.00000 151 D77 -0.02005 0.04415 0.000001000.00000 152 D78 -0.00370 -0.00451 0.000001000.00000 153 D79 -0.00860 -0.02460 0.000001000.00000 154 D80 0.02597 -0.01031 0.000001000.00000 155 D81 0.01077 0.00934 0.000001000.00000 156 D82 0.00586 -0.01074 0.000001000.00000 157 D83 0.04043 0.00355 0.000001000.00000 158 D84 -0.02498 0.00138 0.000001000.00000 159 D85 -0.02988 -0.01871 0.000001000.00000 160 D86 0.00469 -0.00442 0.000001000.00000 RFO step: Lambda0=1.835788675D-04 Lambda=-6.20645827D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11496450 RMS(Int)= 0.00626000 Iteration 2 RMS(Cart)= 0.00736320 RMS(Int)= 0.00138150 Iteration 3 RMS(Cart)= 0.00003764 RMS(Int)= 0.00138094 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00138094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64173 0.00018 0.00000 -0.00275 -0.00223 2.63949 R2 2.79309 0.00243 0.00000 0.00341 0.00376 2.79684 R3 2.25124 -0.00086 0.00000 -0.00051 -0.00051 2.25073 R4 2.64120 0.00090 0.00000 -0.00319 -0.00321 2.63799 R5 2.80247 0.00156 0.00000 0.00199 0.00145 2.80393 R6 2.25350 -0.00301 0.00000 -0.00163 -0.00163 2.25187 R7 2.58350 0.00473 0.00000 0.01533 0.01437 2.59787 R8 2.00878 0.00018 0.00000 0.00158 0.00158 2.01036 R9 4.30255 0.00255 0.00000 -0.01330 -0.01376 4.28879 R10 2.00671 0.00111 0.00000 0.00197 0.00197 2.00867 R11 4.30180 0.00017 0.00000 -0.01269 -0.01276 4.28903 R12 2.57278 0.01128 0.00000 0.00982 0.01058 2.58336 R13 2.60917 0.01746 0.00000 0.02410 0.02505 2.63422 R14 2.02605 0.00128 0.00000 0.00117 0.00117 2.02722 R15 2.02927 0.00043 0.00000 0.00026 0.00026 2.02953 R16 2.87047 0.00149 0.00000 0.00154 0.00114 2.87161 R17 2.56880 0.00915 0.00000 0.01426 0.01438 2.58318 R18 2.02685 0.00040 0.00000 0.00176 0.00176 2.02861 R19 2.86776 0.00225 0.00000 -0.00025 -0.00004 2.86772 R20 2.02795 0.00016 0.00000 0.00008 0.00008 2.02803 R21 2.02578 0.00401 0.00000 0.00673 0.00673 2.03251 R22 2.04971 -0.00057 0.00000 0.00042 0.00042 2.05012 R23 2.91712 0.00650 0.00000 0.02364 0.02355 2.94068 R24 2.04305 -0.00059 0.00000 -0.00238 -0.00238 2.04067 R25 2.05208 -0.00047 0.00000 -0.00090 -0.00090 2.05118 A1 1.85192 0.00194 0.00000 0.00786 0.00716 1.85908 A2 2.13982 -0.00246 0.00000 -0.00569 -0.00560 2.13422 A3 2.28830 0.00079 0.00000 0.00000 0.00022 2.28852 A4 1.92961 -0.00189 0.00000 -0.00362 -0.00460 1.92500 A5 1.85639 0.00312 0.00000 0.00851 0.00648 1.86287 A6 2.13557 -0.00209 0.00000 -0.00444 -0.00373 2.13185 A7 2.28958 -0.00081 0.00000 -0.00200 -0.00133 2.28825 A8 1.88107 -0.00213 0.00000 0.00057 0.00011 1.88118 A9 2.09437 -0.00018 0.00000 -0.00385 -0.00303 2.09134 A10 1.77992 0.00057 0.00000 -0.06248 -0.06105 1.71887 A11 2.20974 0.00168 0.00000 -0.00004 -0.00025 2.20950 A12 1.87726 0.00174 0.00000 0.00827 0.00355 1.88080 A13 1.49153 -0.00070 0.00000 0.05271 0.05499 1.54653 A14 1.89290 -0.00054 0.00000 -0.00474 -0.00561 1.88729 A15 2.07957 0.00149 0.00000 0.00703 0.00664 2.08621 A16 1.67647 -0.00274 0.00000 -0.00361 -0.00031 1.67616 A17 2.20632 -0.00027 0.00000 0.00184 0.00336 2.20968 A18 1.82639 0.00160 0.00000 0.03330 0.02855 1.85494 A19 1.63771 -0.00039 0.00000 -0.03535 -0.03424 1.60347 A20 2.07897 -0.00252 0.00000 0.00244 0.00057 2.07954 A21 2.07912 0.00171 0.00000 0.01011 0.01046 2.08958 A22 2.08469 0.00113 0.00000 0.00184 0.00197 2.08666 A23 1.60457 0.00182 0.00000 0.02010 0.01976 1.62434 A24 1.73278 0.00126 0.00000 -0.01264 -0.01118 1.72160 A25 1.71814 -0.00472 0.00000 0.00346 0.00171 1.71985 A26 2.08805 -0.00032 0.00000 0.00287 0.00321 2.09126 A27 2.10774 0.00027 0.00000 -0.00586 -0.00712 2.10062 A28 2.02126 0.00065 0.00000 -0.00145 -0.00036 2.02090 A29 1.64601 0.00177 0.00000 0.00206 0.00171 1.64772 A30 1.70870 0.00145 0.00000 -0.00052 0.00084 1.70954 A31 1.75893 -0.00456 0.00000 -0.01819 -0.01980 1.73913 A32 2.09704 -0.00077 0.00000 -0.00149 -0.00087 2.09617 A33 2.04298 0.00136 0.00000 0.02642 0.02514 2.06812 A34 2.05197 -0.00002 0.00000 -0.01724 -0.01653 2.03543 A35 2.07163 -0.00136 0.00000 0.00544 0.00293 2.07455 A36 2.09107 0.00049 0.00000 -0.00459 -0.00411 2.08696 A37 2.10822 0.00056 0.00000 -0.00937 -0.00890 2.09932 A38 1.94421 -0.00187 0.00000 0.00116 0.00202 1.94622 A39 1.89126 -0.00182 0.00000 -0.02884 -0.02677 1.86449 A40 1.94028 0.00342 0.00000 0.02307 0.01744 1.95772 A41 1.85068 0.00081 0.00000 -0.00070 -0.00157 1.84911 A42 1.92090 0.00025 0.00000 0.01496 0.01606 1.93695 A43 1.91402 -0.00098 0.00000 -0.01199 -0.00985 1.90417 A44 1.94929 0.00065 0.00000 0.01911 0.01355 1.96285 A45 1.94309 0.00007 0.00000 -0.00527 -0.00305 1.94003 A46 1.84551 -0.00037 0.00000 0.00035 0.00135 1.84686 A47 1.94427 -0.00055 0.00000 0.00384 0.00469 1.94897 A48 1.89718 0.00025 0.00000 -0.00129 0.00097 1.89815 A49 1.87990 -0.00005 0.00000 -0.01839 -0.01924 1.86067 D1 -0.07143 -0.00020 0.00000 -0.05160 -0.05033 -0.12177 D2 -3.13648 -0.00350 0.00000 -0.07813 -0.07642 3.07028 D3 0.14133 -0.00194 0.00000 -0.01157 -0.01236 0.12897 D4 2.83807 -0.00072 0.00000 -0.00320 -0.00297 2.83510 D5 -1.73775 -0.00249 0.00000 -0.04499 -0.04173 -1.77948 D6 -3.08588 0.00156 0.00000 0.01780 0.01661 -3.06926 D7 -0.38914 0.00278 0.00000 0.02617 0.02601 -0.36313 D8 1.31823 0.00101 0.00000 -0.01562 -0.01275 1.30548 D9 -0.01810 0.00196 0.00000 0.08955 0.08863 0.07054 D10 -3.10454 -0.00179 0.00000 0.05495 0.05353 -3.05101 D11 0.10850 -0.00332 0.00000 -0.09557 -0.09524 0.01326 D12 -2.60132 -0.00246 0.00000 -0.08889 -0.08884 -2.69016 D13 2.08201 -0.00192 0.00000 -0.11359 -0.11705 1.96496 D14 -3.09500 0.00085 0.00000 -0.05679 -0.05586 3.13232 D15 0.47836 0.00172 0.00000 -0.05011 -0.04946 0.42890 D16 -1.12150 0.00225 0.00000 -0.07481 -0.07767 -1.19916 D17 -0.15222 0.00349 0.00000 0.06604 0.06596 -0.08626 D18 -2.80792 0.00159 0.00000 0.05542 0.05492 -2.75300 D19 1.62211 0.00091 0.00000 0.07360 0.07495 1.69707 D20 2.52093 0.00185 0.00000 0.05759 0.05813 2.57906 D21 -0.13477 -0.00004 0.00000 0.04697 0.04708 -0.08768 D22 -1.98791 -0.00073 0.00000 0.06515 0.06712 -1.92080 D23 -2.05945 0.00301 0.00000 0.13338 0.13373 -1.92572 D24 1.56803 0.00112 0.00000 0.12276 0.12269 1.69072 D25 -0.28512 0.00043 0.00000 0.14094 0.14272 -0.14239 D26 -2.73673 -0.00067 0.00000 -0.10314 -0.10217 -2.83890 D27 1.42997 -0.00049 0.00000 -0.10195 -0.10178 1.32819 D28 -0.66681 0.00033 0.00000 -0.07870 -0.07949 -0.74630 D29 -0.76039 -0.00215 0.00000 -0.12668 -0.12651 -0.88690 D30 -2.87687 -0.00198 0.00000 -0.12549 -0.12612 -3.00299 D31 1.30953 -0.00115 0.00000 -0.10225 -0.10383 1.20570 D32 1.45682 -0.00036 0.00000 -0.10784 -0.10622 1.35060 D33 -0.65966 -0.00019 0.00000 -0.10665 -0.10583 -0.76549 D34 -2.75644 0.00064 0.00000 -0.08340 -0.08354 -2.83998 D35 -3.08695 -0.00105 0.00000 -0.12490 -0.12553 3.07071 D36 -0.98461 -0.00083 0.00000 -0.11946 -0.11972 -1.10433 D37 1.07575 -0.00107 0.00000 -0.12329 -0.12248 0.95327 D38 1.26066 0.00006 0.00000 -0.12584 -0.12572 1.13494 D39 -2.92019 0.00028 0.00000 -0.12041 -0.11992 -3.04011 D40 -0.85983 0.00004 0.00000 -0.12423 -0.12268 -0.98251 D41 -0.99480 0.00003 0.00000 -0.12394 -0.12401 -1.11881 D42 1.10754 0.00025 0.00000 -0.11851 -0.11820 0.98933 D43 -3.11529 0.00001 0.00000 -0.12233 -0.12096 3.04693 D44 -1.13518 0.00070 0.00000 -0.02864 -0.02679 -1.16197 D45 -2.91231 -0.00179 0.00000 -0.02624 -0.02603 -2.93834 D46 0.62787 -0.00368 0.00000 -0.01314 -0.01387 0.61399 D47 1.70336 0.00208 0.00000 0.02418 0.02583 1.72919 D48 -0.07378 -0.00041 0.00000 0.02659 0.02659 -0.04718 D49 -2.81678 -0.00230 0.00000 0.03969 0.03875 -2.77803 D50 -0.15431 0.00219 0.00000 0.08426 0.08440 -0.06991 D51 2.82099 0.00011 0.00000 0.02604 0.02583 2.84682 D52 -2.99187 0.00071 0.00000 0.02981 0.03038 -2.96149 D53 -0.01657 -0.00137 0.00000 -0.02841 -0.02820 -0.04476 D54 -0.76423 -0.00150 0.00000 -0.14261 -0.14319 -0.90741 D55 -2.79357 -0.00034 0.00000 -0.12509 -0.12661 -2.92017 D56 1.38507 -0.00006 0.00000 -0.10582 -0.10769 1.27738 D57 -2.46346 -0.00080 0.00000 -0.16726 -0.16599 -2.62945 D58 1.79039 0.00036 0.00000 -0.14974 -0.14941 1.64098 D59 -0.31416 0.00064 0.00000 -0.13046 -0.13049 -0.44466 D60 1.06223 -0.00241 0.00000 -0.15563 -0.15516 0.90707 D61 -0.96711 -0.00125 0.00000 -0.13811 -0.13858 -1.10569 D62 -3.07166 -0.00097 0.00000 -0.11883 -0.11966 3.09186 D63 1.23512 -0.00375 0.00000 -0.03069 -0.03217 1.20295 D64 -1.73850 -0.00165 0.00000 0.02763 0.02635 -1.71214 D65 3.01054 -0.00113 0.00000 -0.03034 -0.03031 2.98023 D66 0.03693 0.00098 0.00000 0.02798 0.02821 0.06514 D67 -0.58741 0.00021 0.00000 -0.01657 -0.01563 -0.60304 D68 2.72216 0.00231 0.00000 0.04176 0.04289 2.76505 D69 -0.92306 -0.00068 0.00000 -0.13180 -0.12929 -1.05235 D70 1.26255 -0.00086 0.00000 -0.11626 -0.11502 1.14753 D71 -2.98379 -0.00110 0.00000 -0.14063 -0.13860 -3.12239 D72 0.83189 -0.00076 0.00000 -0.13188 -0.13151 0.70039 D73 3.01751 -0.00095 0.00000 -0.11633 -0.11724 2.90027 D74 -1.22883 -0.00119 0.00000 -0.14070 -0.14082 -1.36965 D75 -2.75404 0.00032 0.00000 -0.11465 -0.11364 -2.86768 D76 -0.56843 0.00014 0.00000 -0.09910 -0.09937 -0.66780 D77 1.46842 -0.00010 0.00000 -0.12347 -0.12295 1.34547 D78 -0.36486 0.00012 0.00000 0.18508 0.18590 -0.17896 D79 -2.54981 -0.00004 0.00000 0.17457 0.17581 -2.37400 D80 1.66467 0.00019 0.00000 0.19568 0.19604 1.86071 D81 1.79775 0.00031 0.00000 0.21338 0.21317 2.01092 D82 -0.38721 0.00015 0.00000 0.20287 0.20308 -0.18413 D83 -2.45591 0.00037 0.00000 0.22398 0.22331 -2.23260 D84 -2.45593 0.00086 0.00000 0.21419 0.21471 -2.24122 D85 1.64230 0.00070 0.00000 0.20368 0.20463 1.84692 D86 -0.42640 0.00093 0.00000 0.22480 0.22486 -0.20155 Item Value Threshold Converged? Maximum Force 0.017457 0.000450 NO RMS Force 0.002462 0.000300 NO Maximum Displacement 0.457055 0.001800 NO RMS Displacement 0.115433 0.001200 NO Predicted change in Energy=-5.647463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.591432 -1.224052 -0.453188 2 8 0 2.154131 -0.147257 0.235883 3 6 0 1.590466 1.053571 -0.198875 4 6 0 0.526555 0.699071 -1.170474 5 6 0 0.483639 -0.671769 -1.264519 6 1 0 0.244168 1.395574 -1.923395 7 1 0 0.093271 -1.239660 -2.073817 8 8 0 1.980748 2.112425 0.183895 9 8 0 1.968020 -2.343630 -0.300575 10 6 0 -2.151769 -0.736645 -0.629942 11 6 0 -1.185048 -1.352255 0.115251 12 6 0 -1.271261 1.366400 0.043318 13 6 0 -2.170496 0.655370 -0.701261 14 1 0 -2.732164 -1.310055 -1.326473 15 1 0 -1.040986 -2.413240 0.031629 16 1 0 -1.166311 2.424365 -0.105289 17 1 0 -2.732212 1.138446 -1.477688 18 6 0 -0.686707 -0.716844 1.402521 19 1 0 0.336234 -0.981926 1.602905 20 1 0 -1.269588 -1.145879 2.210692 21 6 0 -0.872641 0.828145 1.405040 22 1 0 0.003000 1.334499 1.783185 23 1 0 -1.689748 1.080247 2.073590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396759 0.000000 3 C 2.291777 1.395966 0.000000 4 C 2.312328 2.311517 1.483773 0.000000 5 C 1.480027 2.305832 2.310295 1.374732 0.000000 6 H 3.292274 3.269674 2.214375 1.063837 2.182973 7 H 2.207072 3.282560 3.319023 2.182301 1.062944 8 O 3.418993 2.266920 1.191639 2.438557 3.477208 9 O 1.191035 2.268585 3.419630 3.477438 2.434685 10 C 3.778937 4.431456 4.170734 3.086564 2.711508 11 C 2.836970 3.551998 3.686483 2.964898 2.269658 12 C 3.892553 3.749873 2.888945 2.269530 2.990694 13 C 4.212585 4.497205 3.815206 2.737912 3.020430 14 H 4.411746 5.260127 5.054042 3.831472 3.279122 15 H 2.928966 3.922393 4.358492 3.686287 2.652773 16 H 4.586624 4.213665 3.080204 2.641412 3.694888 17 H 5.032384 5.335326 4.508671 3.302574 3.696488 18 C 2.981749 3.123432 3.299145 3.177597 2.912876 19 H 2.421087 2.422843 2.993786 3.248631 2.887914 20 H 3.909962 4.076637 4.338606 4.249971 3.921183 21 C 3.706235 3.388168 2.947925 2.933886 3.348998 22 H 3.751088 3.035969 2.554903 3.066266 3.680303 23 H 4.739255 4.433884 3.990565 3.947309 4.351568 6 7 8 9 10 6 H 0.000000 7 H 2.643833 0.000000 8 O 2.823165 4.460527 0.000000 9 O 4.425704 2.806745 4.482331 0.000000 10 C 3.458308 2.716248 5.085001 4.434360 0.000000 11 C 3.708006 2.537478 4.693718 3.331303 1.367055 12 C 2.483010 3.624328 3.339443 4.937158 2.377261 13 C 2.805729 3.255717 4.487688 5.126585 1.393967 14 H 4.066362 2.923451 6.017152 4.920618 1.072759 15 H 4.469989 2.663969 5.443868 3.028089 2.117188 16 H 2.520590 4.345886 3.175676 5.709286 3.352368 17 H 3.020531 3.740871 5.091315 5.966794 2.138119 18 C 4.048525 3.600920 4.074939 3.548879 2.505535 19 H 4.253913 3.693743 3.780611 2.853104 3.352003 20 H 5.083416 4.497020 5.028830 4.268861 3.002485 21 C 3.556364 4.160679 3.358929 4.586789 2.868081 22 H 3.714920 4.637985 2.659772 4.661759 3.841335 23 H 4.451444 5.075638 4.255453 5.544263 3.289931 11 12 13 14 15 11 C 0.000000 12 C 2.720973 0.000000 13 C 2.380832 1.366962 0.000000 14 H 2.115164 3.342749 2.137582 0.000000 15 H 1.073981 3.786666 3.351013 2.433421 0.000000 16 H 3.783100 1.073493 2.119649 4.229548 4.841164 17 H 3.336880 2.121273 1.073185 2.453166 4.213402 18 C 1.519590 2.555199 2.917277 3.461676 2.209664 19 H 2.159758 3.245148 3.778044 4.254878 2.532647 20 H 2.107275 3.317990 3.540566 3.831138 2.531161 21 C 2.552508 1.517533 2.480078 3.935846 3.524368 22 H 3.378182 2.156826 3.370130 4.913732 4.266545 23 H 3.163365 2.092611 2.848059 4.284927 4.098163 16 17 18 19 20 16 H 0.000000 17 H 2.447266 0.000000 18 C 3.517201 3.990213 0.000000 19 H 4.096142 4.837498 1.075560 0.000000 20 H 4.256885 4.578379 1.084879 1.724804 0.000000 21 C 2.217037 3.444476 1.556139 2.185608 2.168735 22 H 2.474152 4.260648 2.197410 2.347204 2.820376 23 H 2.613073 3.701580 2.164708 2.928942 2.269574 21 22 23 21 C 0.000000 22 H 1.079878 0.000000 23 H 1.085439 1.736195 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586130 1.043104 -0.182814 2 8 0 -1.988584 -0.168872 0.382942 3 6 0 -1.310009 -1.231738 -0.215868 4 6 0 -0.339436 -0.636999 -1.167633 5 6 0 -0.459790 0.730284 -1.090547 6 1 0 -0.012757 -1.198407 -2.010159 7 1 0 -0.174876 1.434562 -1.833961 8 8 0 -1.557348 -2.368296 0.043096 9 8 0 -2.082468 2.082500 0.120287 10 6 0 2.176438 1.035079 -0.534062 11 6 0 1.179746 1.435276 0.311684 12 6 0 1.576711 -1.224492 -0.102740 13 6 0 2.352911 -0.325684 -0.779676 14 1 0 2.654379 1.754076 -1.170795 15 1 0 0.910202 2.473460 0.366044 16 1 0 1.588296 -2.261666 -0.379367 17 1 0 2.930982 -0.640305 -1.627363 18 6 0 0.817183 0.593769 1.523941 19 1 0 -0.219420 0.707557 1.787256 20 1 0 1.382525 0.989188 2.361195 21 6 0 1.180620 -0.906497 1.327259 22 1 0 0.387526 -1.556557 1.665726 23 1 0 2.050881 -1.137171 1.933570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2061675 0.8899524 0.6810467 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.8922349180 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.85D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998243 0.041811 0.006160 0.041524 Ang= 6.79 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602529531 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005372586 -0.000999720 0.006180251 2 8 0.000409505 -0.000104861 0.000657597 3 6 0.004986893 -0.000080270 -0.005438870 4 6 -0.001933930 -0.002247407 0.000848282 5 6 0.002895614 0.002992648 -0.001259962 6 1 -0.001022014 0.000276854 0.001144518 7 1 0.000565799 0.000301398 -0.000669143 8 8 -0.001970080 -0.000769655 0.001421809 9 8 0.001739715 0.000418936 -0.001676558 10 6 -0.002375731 -0.002775615 -0.002597568 11 6 0.000686123 -0.002889651 0.003154412 12 6 -0.000385494 0.001166406 -0.000006114 13 6 -0.002271134 0.003637737 0.000302815 14 1 0.000566938 0.000152410 -0.001226919 15 1 0.000266348 -0.000178739 -0.000038035 16 1 0.000061657 0.000121312 0.000394644 17 1 -0.000259626 -0.000264852 -0.000005683 18 6 0.001522304 0.000306076 -0.001003314 19 1 0.001624675 -0.000567205 0.000437093 20 1 -0.001173072 0.000805745 -0.000878157 21 6 0.000410660 0.001055436 0.000816996 22 1 0.000695721 -0.000400104 -0.000600801 23 1 0.000331715 0.000043124 0.000042707 ------------------------------------------------------------------- Cartesian Forces: Max 0.006180251 RMS 0.001868597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003735969 RMS 0.000802057 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 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 --- -0.09490 0.00245 0.00445 0.00559 0.00998 Eigenvalues --- 0.01148 0.01474 0.01719 0.02074 0.02265 Eigenvalues --- 0.02642 0.02831 0.03255 0.03368 0.03998 Eigenvalues --- 0.04389 0.04833 0.04934 0.05420 0.06426 Eigenvalues --- 0.06962 0.07068 0.07368 0.07588 0.08326 Eigenvalues --- 0.08406 0.09180 0.09773 0.10529 0.10761 Eigenvalues --- 0.11566 0.12662 0.13292 0.14237 0.15489 Eigenvalues --- 0.15794 0.19857 0.21140 0.21762 0.24627 Eigenvalues --- 0.24950 0.25023 0.25692 0.28380 0.29544 Eigenvalues --- 0.30299 0.30954 0.33721 0.35621 0.35781 Eigenvalues --- 0.35825 0.35827 0.35888 0.36013 0.36021 Eigenvalues --- 0.36100 0.37072 0.37106 0.40295 0.57842 Eigenvalues --- 0.60146 1.10348 1.117321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 R13 R7 R17 1 0.52200 0.51941 0.28875 -0.19160 -0.17663 R12 D20 D15 D18 D7 1 -0.17397 0.13609 -0.12994 -0.12881 0.12295 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07242 -0.00761 0.00143 -0.09490 2 R2 -0.00304 0.00352 0.00171 0.00245 3 R3 -0.00008 -0.01213 0.00050 0.00445 4 R4 0.07548 -0.00933 -0.00019 0.00559 5 R5 0.00098 0.00216 -0.00094 0.00998 6 R6 -0.00011 -0.01201 0.00023 0.01148 7 R7 -0.00451 -0.19160 0.00015 0.01474 8 R8 0.00085 -0.00364 0.00070 0.01719 9 R9 -0.39109 0.51941 -0.00121 0.02074 10 R10 0.00089 -0.00426 0.00067 0.02265 11 R11 -0.41047 0.52200 0.00030 0.02642 12 R12 0.01127 -0.17397 0.00011 0.02831 13 R13 -0.24425 0.28875 0.00058 0.03255 14 R14 -0.00007 0.00216 0.00020 0.03368 15 R15 0.00029 0.00233 0.00380 0.03998 16 R16 -0.02146 -0.00666 0.00049 0.04389 17 R17 0.01435 -0.17663 0.00080 0.04833 18 R18 0.00031 0.00176 0.00097 0.04934 19 R19 -0.02690 -0.00524 0.00017 0.05420 20 R20 -0.00010 0.00172 -0.00119 0.06426 21 R21 0.00038 -0.00044 0.00016 0.06962 22 R22 -0.00017 -0.00044 -0.00068 0.07068 23 R23 -0.08637 0.02353 0.00064 0.07368 24 R24 0.00017 0.00053 0.00073 0.07588 25 R25 -0.00020 -0.00010 0.00018 0.08326 26 A1 -0.07763 0.00956 -0.00070 0.08406 27 A2 0.06435 -0.02953 -0.00027 0.09180 28 A3 0.00768 0.02179 0.00118 0.09773 29 A4 0.04825 -0.04600 0.00042 0.10529 30 A5 -0.07059 0.00560 -0.00117 0.10761 31 A6 0.06421 -0.02847 -0.00041 0.11566 32 A7 0.00872 0.02214 -0.00200 0.12662 33 A8 0.03488 0.02193 -0.00031 0.13292 34 A9 -0.14566 -0.00439 -0.00084 0.14237 35 A10 0.04384 -0.05193 -0.00041 0.15489 36 A11 0.06616 0.04304 0.00071 0.15794 37 A12 0.03951 -0.00005 -0.00075 0.19857 38 A13 -0.00353 -0.07603 -0.00291 0.21140 39 A14 0.04012 0.01836 -0.00279 0.21762 40 A15 -0.14511 -0.00074 0.00038 0.24627 41 A16 0.04548 -0.05272 -0.00097 0.24950 42 A17 0.06052 0.04389 -0.00200 0.25023 43 A18 0.02550 -0.00020 -0.00024 0.25692 44 A19 0.00951 -0.07768 -0.00164 0.28380 45 A20 0.05500 0.00260 0.00030 0.29544 46 A21 -0.00825 0.00166 -0.00031 0.30299 47 A22 -0.04950 0.00160 0.00158 0.30954 48 A23 0.02312 -0.03894 0.00489 0.33721 49 A24 0.03011 -0.02457 -0.00032 0.35621 50 A25 0.02898 -0.05743 0.00242 0.35781 51 A26 0.07094 0.00576 -0.00029 0.35825 52 A27 -0.13050 0.03789 -0.00029 0.35827 53 A28 0.02628 0.00460 -0.00059 0.35888 54 A29 0.01766 -0.04095 0.00134 0.36013 55 A30 0.04643 -0.02576 0.00027 0.36021 56 A31 0.01881 -0.05317 -0.00190 0.36100 57 A32 0.06794 0.00921 -0.00019 0.37072 58 A33 -0.13148 0.03704 0.00103 0.37106 59 A34 0.02780 0.00543 0.00020 0.40295 60 A35 0.05776 -0.00240 -0.00030 0.57842 61 A36 -0.05097 0.00146 -0.00036 0.60146 62 A37 -0.00968 0.00294 0.00058 1.10348 63 A38 0.01983 0.00768 -0.00080 1.11732 64 A39 0.01083 -0.00756 0.000001000.00000 65 A40 0.02755 0.01088 0.000001000.00000 66 A41 -0.00052 -0.00447 0.000001000.00000 67 A42 -0.04760 -0.00182 0.000001000.00000 68 A43 -0.01006 -0.00625 0.000001000.00000 69 A44 0.02073 0.02662 0.000001000.00000 70 A45 0.01732 0.00185 0.000001000.00000 71 A46 0.01849 -0.01337 0.000001000.00000 72 A47 -0.04289 -0.00325 0.000001000.00000 73 A48 -0.01053 -0.01102 0.000001000.00000 74 A49 -0.00156 -0.00350 0.000001000.00000 75 D1 -0.22656 0.08501 0.000001000.00000 76 D2 -0.12336 0.05064 0.000001000.00000 77 D3 0.13117 -0.05064 0.000001000.00000 78 D4 0.06322 0.08649 0.000001000.00000 79 D5 0.07713 -0.03434 0.000001000.00000 80 D6 0.01723 -0.01419 0.000001000.00000 81 D7 -0.05071 0.12295 0.000001000.00000 82 D8 -0.03681 0.00211 0.000001000.00000 83 D9 0.23158 -0.07885 0.000001000.00000 84 D10 0.12326 -0.04532 0.000001000.00000 85 D11 -0.14098 0.04311 0.000001000.00000 86 D12 -0.07522 -0.09142 0.000001000.00000 87 D13 -0.07010 0.02836 0.000001000.00000 88 D14 -0.01852 0.00460 0.000001000.00000 89 D15 0.04724 -0.12994 0.000001000.00000 90 D16 0.05236 -0.01016 0.000001000.00000 91 D17 0.00052 0.00574 0.000001000.00000 92 D18 0.14097 -0.12881 0.000001000.00000 93 D19 0.07622 -0.04635 0.000001000.00000 94 D20 -0.14030 0.13609 0.000001000.00000 95 D21 0.00015 0.00153 0.000001000.00000 96 D22 -0.06460 0.08399 0.000001000.00000 97 D23 -0.08036 0.05528 0.000001000.00000 98 D24 0.06008 -0.07927 0.000001000.00000 99 D25 -0.00467 0.00319 0.000001000.00000 100 D26 0.00726 -0.01374 0.000001000.00000 101 D27 -0.07418 -0.01007 0.000001000.00000 102 D28 -0.12059 0.00470 0.000001000.00000 103 D29 0.07443 -0.01090 0.000001000.00000 104 D30 -0.00702 -0.00723 0.000001000.00000 105 D31 -0.05343 0.00754 0.000001000.00000 106 D32 0.15279 0.00574 0.000001000.00000 107 D33 0.07134 0.00941 0.000001000.00000 108 D34 0.02494 0.02418 0.000001000.00000 109 D35 -0.01800 0.02321 0.000001000.00000 110 D36 0.06400 0.01722 0.000001000.00000 111 D37 0.10621 0.00142 0.000001000.00000 112 D38 -0.08255 0.02230 0.000001000.00000 113 D39 -0.00055 0.01630 0.000001000.00000 114 D40 0.04166 0.00051 0.000001000.00000 115 D41 -0.15879 0.00632 0.000001000.00000 116 D42 -0.07679 0.00032 0.000001000.00000 117 D43 -0.03459 -0.01547 0.000001000.00000 118 D44 0.05767 -0.03096 0.000001000.00000 119 D45 -0.00358 0.01991 0.000001000.00000 120 D46 0.08268 -0.11532 0.000001000.00000 121 D47 0.03823 -0.00446 0.000001000.00000 122 D48 -0.02302 0.04641 0.000001000.00000 123 D49 0.06324 -0.08882 0.000001000.00000 124 D50 0.00279 0.01080 0.000001000.00000 125 D51 -0.01265 0.02108 0.000001000.00000 126 D52 0.01623 -0.01566 0.000001000.00000 127 D53 0.00079 -0.00538 0.000001000.00000 128 D54 -0.02691 0.00977 0.000001000.00000 129 D55 -0.04290 0.01550 0.000001000.00000 130 D56 -0.05342 0.02170 0.000001000.00000 131 D57 -0.04064 0.08207 0.000001000.00000 132 D58 -0.05662 0.08779 0.000001000.00000 133 D59 -0.06715 0.09399 0.000001000.00000 134 D60 0.03027 -0.04781 0.000001000.00000 135 D61 0.01428 -0.04209 0.000001000.00000 136 D62 0.00375 -0.03588 0.000001000.00000 137 D63 -0.07768 0.01925 0.000001000.00000 138 D64 -0.05676 0.00910 0.000001000.00000 139 D65 0.00114 -0.03404 0.000001000.00000 140 D66 0.02206 -0.04420 0.000001000.00000 141 D67 -0.08210 0.09663 0.000001000.00000 142 D68 -0.06118 0.08647 0.000001000.00000 143 D69 0.06161 -0.02183 0.000001000.00000 144 D70 0.03430 -0.00395 0.000001000.00000 145 D71 0.05145 -0.01469 0.000001000.00000 146 D72 0.05739 -0.09065 0.000001000.00000 147 D73 0.03009 -0.07277 0.000001000.00000 148 D74 0.04724 -0.08351 0.000001000.00000 149 D75 -0.01103 0.03610 0.000001000.00000 150 D76 -0.03834 0.05398 0.000001000.00000 151 D77 -0.02118 0.04324 0.000001000.00000 152 D78 -0.00020 -0.00193 0.000001000.00000 153 D79 -0.00557 -0.02278 0.000001000.00000 154 D80 0.02813 -0.00971 0.000001000.00000 155 D81 0.01016 0.01509 0.000001000.00000 156 D82 0.00479 -0.00576 0.000001000.00000 157 D83 0.03849 0.00731 0.000001000.00000 158 D84 -0.02395 0.00485 0.000001000.00000 159 D85 -0.02932 -0.01600 0.000001000.00000 160 D86 0.00438 -0.00293 0.000001000.00000 RFO step: Lambda0=2.168631062D-05 Lambda=-1.68206907D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04356407 RMS(Int)= 0.00087860 Iteration 2 RMS(Cart)= 0.00106328 RMS(Int)= 0.00022949 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00022949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63949 -0.00042 0.00000 -0.00159 -0.00136 2.63813 R2 2.79684 0.00038 0.00000 0.00059 0.00044 2.79729 R3 2.25073 -0.00006 0.00000 0.00022 0.00022 2.25095 R4 2.63799 0.00001 0.00000 -0.00173 -0.00144 2.63655 R5 2.80393 0.00004 0.00000 -0.00128 -0.00133 2.80259 R6 2.25187 -0.00087 0.00000 -0.00054 -0.00054 2.25133 R7 2.59787 -0.00170 0.00000 -0.00587 -0.00627 2.59160 R8 2.01036 -0.00036 0.00000 -0.00080 -0.00080 2.00956 R9 4.28879 0.00030 0.00000 -0.01867 -0.01878 4.27001 R10 2.00867 0.00014 0.00000 0.00032 0.00032 2.00899 R11 4.28903 -0.00027 0.00000 -0.01317 -0.01313 4.27591 R12 2.58336 0.00374 0.00000 0.00832 0.00853 2.59189 R13 2.63422 0.00370 0.00000 0.00695 0.00723 2.64144 R14 2.02722 0.00041 0.00000 0.00079 0.00079 2.02801 R15 2.02953 0.00022 0.00000 0.00044 0.00044 2.02997 R16 2.87161 0.00012 0.00000 0.00067 0.00058 2.87219 R17 2.58318 0.00187 0.00000 0.00547 0.00554 2.58872 R18 2.02861 0.00007 0.00000 0.00048 0.00048 2.02909 R19 2.86772 0.00039 0.00000 -0.00213 -0.00220 2.86552 R20 2.02803 0.00002 0.00000 0.00000 0.00000 2.02803 R21 2.03251 0.00177 0.00000 0.00547 0.00547 2.03798 R22 2.05012 -0.00034 0.00000 -0.00056 -0.00056 2.04957 R23 2.94068 0.00073 0.00000 0.00407 0.00388 2.94456 R24 2.04067 0.00017 0.00000 0.00047 0.00047 2.04114 R25 2.05118 -0.00021 0.00000 -0.00067 -0.00067 2.05051 A1 1.85908 0.00013 0.00000 0.00180 0.00103 1.86010 A2 2.13422 -0.00036 0.00000 -0.00005 -0.00040 2.13382 A3 2.28852 0.00033 0.00000 0.00109 0.00074 2.28926 A4 1.92500 -0.00089 0.00000 -0.00141 -0.00121 1.92380 A5 1.86287 0.00085 0.00000 0.00262 0.00192 1.86479 A6 2.13185 -0.00025 0.00000 0.00072 0.00021 2.13206 A7 2.28825 -0.00056 0.00000 -0.00212 -0.00262 2.28564 A8 1.88118 -0.00059 0.00000 -0.00005 -0.00027 1.88090 A9 2.09134 -0.00005 0.00000 -0.00248 -0.00237 2.08897 A10 1.71887 0.00021 0.00000 -0.00446 -0.00419 1.71469 A11 2.20950 0.00044 0.00000 0.00189 0.00201 2.21151 A12 1.88080 0.00082 0.00000 0.00108 0.00055 1.88135 A13 1.54653 -0.00054 0.00000 0.00376 0.00399 1.55052 A14 1.88729 0.00065 0.00000 0.00354 0.00321 1.89050 A15 2.08621 0.00021 0.00000 0.00238 0.00248 2.08869 A16 1.67616 -0.00163 0.00000 -0.01605 -0.01555 1.66061 A17 2.20968 -0.00049 0.00000 -0.00395 -0.00373 2.20595 A18 1.85494 0.00046 0.00000 0.00993 0.00941 1.86435 A19 1.60347 0.00024 0.00000 0.00059 0.00068 1.60415 A20 2.07954 -0.00087 0.00000 -0.00679 -0.00717 2.07237 A21 2.08958 0.00070 0.00000 -0.00180 -0.00263 2.08695 A22 2.08666 0.00014 0.00000 -0.00602 -0.00681 2.07985 A23 1.62434 0.00079 0.00000 0.01265 0.01255 1.63689 A24 1.72160 0.00042 0.00000 -0.00451 -0.00437 1.71723 A25 1.71985 -0.00198 0.00000 -0.00904 -0.00918 1.71067 A26 2.09126 -0.00024 0.00000 0.00281 0.00281 2.09407 A27 2.10062 0.00024 0.00000 -0.00175 -0.00171 2.09891 A28 2.02090 0.00029 0.00000 -0.00083 -0.00085 2.02004 A29 1.64772 0.00087 0.00000 0.00151 0.00145 1.64917 A30 1.70954 0.00068 0.00000 0.00493 0.00512 1.71467 A31 1.73913 -0.00204 0.00000 -0.01256 -0.01274 1.72639 A32 2.09617 -0.00029 0.00000 -0.00132 -0.00128 2.09490 A33 2.06812 0.00071 0.00000 0.01051 0.01047 2.07859 A34 2.03543 -0.00023 0.00000 -0.00655 -0.00654 2.02889 A35 2.07455 -0.00041 0.00000 0.00431 0.00411 2.07866 A36 2.08696 -0.00016 0.00000 0.00144 0.00103 2.08799 A37 2.09932 0.00046 0.00000 0.00358 0.00320 2.10252 A38 1.94622 -0.00035 0.00000 0.00014 0.00028 1.94650 A39 1.86449 -0.00033 0.00000 -0.00793 -0.00775 1.85674 A40 1.95772 0.00079 0.00000 0.00598 0.00542 1.96314 A41 1.84911 0.00053 0.00000 0.00743 0.00735 1.85647 A42 1.93695 -0.00006 0.00000 0.00228 0.00234 1.93930 A43 1.90417 -0.00063 0.00000 -0.00855 -0.00829 1.89588 A44 1.96285 0.00019 0.00000 0.00087 0.00027 1.96312 A45 1.94003 0.00007 0.00000 -0.00279 -0.00256 1.93747 A46 1.84686 -0.00014 0.00000 0.00215 0.00230 1.84915 A47 1.94897 -0.00033 0.00000 0.00029 0.00036 1.94932 A48 1.89815 0.00001 0.00000 -0.00028 0.00000 1.89815 A49 1.86067 0.00021 0.00000 -0.00013 -0.00022 1.86044 D1 -0.12177 0.00048 0.00000 0.02752 0.02758 -0.09418 D2 3.07028 -0.00143 0.00000 -0.02481 -0.02469 3.04560 D3 0.12897 -0.00136 0.00000 -0.05308 -0.05320 0.07577 D4 2.83510 -0.00075 0.00000 -0.05018 -0.05022 2.78488 D5 -1.77948 -0.00138 0.00000 -0.05841 -0.05806 -1.83754 D6 -3.06926 0.00075 0.00000 0.00562 0.00548 -3.06379 D7 -0.36313 0.00137 0.00000 0.00852 0.00846 -0.35467 D8 1.30548 0.00074 0.00000 0.00029 0.00061 1.30609 D9 0.07054 0.00066 0.00000 0.00644 0.00632 0.07686 D10 -3.05101 -0.00128 0.00000 -0.04961 -0.04988 -3.10089 D11 0.01326 -0.00158 0.00000 -0.04050 -0.04042 -0.02717 D12 -2.69016 -0.00129 0.00000 -0.03982 -0.03980 -2.72996 D13 1.96496 -0.00076 0.00000 -0.04115 -0.04159 1.92337 D14 3.13232 0.00061 0.00000 0.02254 0.02264 -3.12823 D15 0.42890 0.00090 0.00000 0.02322 0.02327 0.45217 D16 -1.19916 0.00142 0.00000 0.02188 0.02147 -1.17769 D17 -0.08626 0.00182 0.00000 0.05681 0.05676 -0.02950 D18 -2.75300 0.00089 0.00000 0.05140 0.05135 -2.70165 D19 1.69707 0.00043 0.00000 0.04417 0.04435 1.74141 D20 2.57906 0.00132 0.00000 0.05460 0.05460 2.63366 D21 -0.08768 0.00039 0.00000 0.04919 0.04919 -0.03849 D22 -1.92080 -0.00007 0.00000 0.04196 0.04218 -1.87861 D23 -1.92572 0.00149 0.00000 0.06143 0.06138 -1.86434 D24 1.69072 0.00056 0.00000 0.05602 0.05597 1.74669 D25 -0.14239 0.00009 0.00000 0.04879 0.04897 -0.09343 D26 -2.83890 -0.00015 0.00000 -0.03948 -0.03923 -2.87813 D27 1.32819 -0.00016 0.00000 -0.03930 -0.03914 1.28906 D28 -0.74630 0.00041 0.00000 -0.03061 -0.03046 -0.77676 D29 -0.88690 -0.00047 0.00000 -0.04103 -0.04106 -0.92796 D30 -3.00299 -0.00048 0.00000 -0.04086 -0.04097 -3.04396 D31 1.20570 0.00009 0.00000 -0.03217 -0.03229 1.17342 D32 1.35060 -0.00003 0.00000 -0.03730 -0.03721 1.31339 D33 -0.76549 -0.00003 0.00000 -0.03713 -0.03712 -0.80261 D34 -2.83998 0.00053 0.00000 -0.02844 -0.02844 -2.86842 D35 3.07071 0.00013 0.00000 -0.04240 -0.04262 3.02809 D36 -1.10433 0.00011 0.00000 -0.03758 -0.03780 -1.14214 D37 0.95327 0.00003 0.00000 -0.04185 -0.04201 0.91126 D38 1.13494 -0.00009 0.00000 -0.04274 -0.04257 1.09236 D39 -3.04011 -0.00011 0.00000 -0.03792 -0.03776 -3.07786 D40 -0.98251 -0.00020 0.00000 -0.04219 -0.04196 -1.02447 D41 -1.11881 0.00021 0.00000 -0.04150 -0.04150 -1.16031 D42 0.98933 0.00020 0.00000 -0.03667 -0.03668 0.95265 D43 3.04693 0.00011 0.00000 -0.04094 -0.04089 3.00605 D44 -1.16197 0.00054 0.00000 0.00292 0.00306 -1.15891 D45 -2.93834 -0.00037 0.00000 0.00014 0.00013 -2.93822 D46 0.61399 -0.00125 0.00000 -0.00028 -0.00037 0.61363 D47 1.72919 0.00042 0.00000 -0.06346 -0.06333 1.66586 D48 -0.04718 -0.00049 0.00000 -0.06623 -0.06627 -0.11345 D49 -2.77803 -0.00137 0.00000 -0.06666 -0.06676 -2.84479 D50 -0.06991 0.00065 0.00000 0.01798 0.01801 -0.05190 D51 2.84682 0.00016 0.00000 0.06465 0.06465 2.91147 D52 -2.96149 0.00069 0.00000 0.08363 0.08353 -2.87797 D53 -0.04476 0.00019 0.00000 0.13030 0.13017 0.08540 D54 -0.90741 -0.00005 0.00000 -0.04212 -0.04222 -0.94963 D55 -2.92017 -0.00031 0.00000 -0.04647 -0.04665 -2.96683 D56 1.27738 0.00021 0.00000 -0.03439 -0.03468 1.24270 D57 -2.62945 0.00018 0.00000 -0.05110 -0.05101 -2.68046 D58 1.64098 -0.00008 0.00000 -0.05545 -0.05545 1.58553 D59 -0.44466 0.00044 0.00000 -0.04337 -0.04347 -0.48813 D60 0.90707 -0.00055 0.00000 -0.05235 -0.05232 0.85474 D61 -1.10569 -0.00081 0.00000 -0.05670 -0.05676 -1.16245 D62 3.09186 -0.00029 0.00000 -0.04462 -0.04478 3.04708 D63 1.20295 -0.00155 0.00000 -0.00757 -0.00777 1.19518 D64 -1.71214 -0.00096 0.00000 -0.05430 -0.05452 -1.76666 D65 2.98023 -0.00027 0.00000 -0.00113 -0.00114 2.97910 D66 0.06514 0.00031 0.00000 -0.04786 -0.04789 0.01725 D67 -0.60304 0.00016 0.00000 0.00389 0.00398 -0.59906 D68 2.76505 0.00074 0.00000 -0.04284 -0.04277 2.72228 D69 -1.05235 -0.00018 0.00000 -0.04408 -0.04371 -1.09606 D70 1.14753 -0.00042 0.00000 -0.04523 -0.04504 1.10249 D71 -3.12239 -0.00021 0.00000 -0.04557 -0.04529 3.11551 D72 0.70039 -0.00015 0.00000 -0.04677 -0.04671 0.65368 D73 2.90027 -0.00040 0.00000 -0.04792 -0.04805 2.85222 D74 -1.36965 -0.00019 0.00000 -0.04826 -0.04829 -1.41794 D75 -2.86768 0.00023 0.00000 -0.04081 -0.04067 -2.90835 D76 -0.66780 -0.00001 0.00000 -0.04196 -0.04201 -0.70980 D77 1.34547 0.00020 0.00000 -0.04229 -0.04225 1.30322 D78 -0.17896 0.00014 0.00000 0.06036 0.06039 -0.11857 D79 -2.37400 0.00016 0.00000 0.06318 0.06332 -2.31069 D80 1.86071 0.00008 0.00000 0.06334 0.06338 1.92409 D81 2.01092 0.00024 0.00000 0.06685 0.06676 2.07768 D82 -0.18413 0.00026 0.00000 0.06967 0.06969 -0.11444 D83 -2.23260 0.00018 0.00000 0.06984 0.06975 -2.16285 D84 -2.24122 0.00047 0.00000 0.07208 0.07207 -2.16915 D85 1.84692 0.00049 0.00000 0.07489 0.07499 1.92191 D86 -0.20155 0.00041 0.00000 0.07506 0.07506 -0.12649 Item Value Threshold Converged? Maximum Force 0.003736 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.196752 0.001800 NO RMS Displacement 0.043466 0.001200 NO Predicted change in Energy=-9.988654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.570401 -1.198911 -0.383365 2 8 0 2.143925 -0.095542 0.251124 3 6 0 1.588045 1.086130 -0.240043 4 6 0 0.512424 0.695454 -1.183390 5 6 0 0.489092 -0.674263 -1.247475 6 1 0 0.207761 1.372719 -1.944536 7 1 0 0.131315 -1.261774 -2.058050 8 8 0 1.953550 2.159131 0.126554 9 8 0 1.954940 -2.310682 -0.196459 10 6 0 -2.164977 -0.735173 -0.644824 11 6 0 -1.196459 -1.363925 0.095339 12 6 0 -1.259116 1.359176 0.052280 13 6 0 -2.175092 0.661845 -0.690229 14 1 0 -2.701152 -1.286681 -1.393199 15 1 0 -1.050334 -2.423742 -0.001435 16 1 0 -1.152731 2.419046 -0.082977 17 1 0 -2.779495 1.164649 -1.420719 18 6 0 -0.701070 -0.744993 1.392107 19 1 0 0.307272 -1.053650 1.618028 20 1 0 -1.327563 -1.146034 2.181407 21 6 0 -0.827146 0.808081 1.397296 22 1 0 0.082999 1.281315 1.735464 23 1 0 -1.603856 1.092725 2.099514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396040 0.000000 3 C 2.289599 1.395204 0.000000 4 C 2.312568 2.311990 1.483068 0.000000 5 C 1.480260 2.306337 2.306860 1.371414 0.000000 6 H 3.302624 3.274972 2.211925 1.063415 2.180637 7 H 2.208957 3.277648 3.307547 2.177387 1.063111 8 O 3.418079 2.266122 1.191352 2.436216 3.472855 9 O 1.191151 2.267794 3.416847 3.477318 2.435408 10 C 3.773124 4.447301 4.191201 3.083054 2.722312 11 C 2.812810 3.576483 3.724072 2.965885 2.262712 12 C 3.839240 3.706269 2.875123 2.259593 2.980012 13 C 4.193483 4.484829 3.813645 2.732596 3.032093 14 H 4.390175 5.253321 5.035594 3.781527 3.251761 15 H 2.917934 3.960757 4.397406 3.683560 2.642561 16 H 4.538203 4.159653 3.051751 2.637123 3.690555 17 H 5.058074 5.350066 4.524994 3.333647 3.754368 18 C 2.918548 3.133309 3.355141 3.190712 2.896357 19 H 2.371112 2.481873 3.109898 3.308987 2.896222 20 H 3.870278 4.108620 4.398493 4.254232 3.908969 21 C 3.598195 3.310213 2.931098 2.909824 3.305245 22 H 3.585153 2.889016 2.491162 3.007881 3.589864 23 H 4.635968 4.344467 3.957499 3.926057 4.324930 6 7 8 9 10 6 H 0.000000 7 H 2.638046 0.000000 8 O 2.820574 4.449228 0.000000 9 O 4.435747 2.809153 4.481469 0.000000 10 C 3.429628 2.747266 5.092571 4.433619 0.000000 11 C 3.690819 2.531897 4.726040 3.303454 1.371568 12 C 2.477738 3.640902 3.311596 4.884658 2.385966 13 C 2.785071 3.300115 4.467067 5.112425 1.397792 14 H 3.979718 2.909556 5.987447 4.915278 1.073178 15 H 4.446523 2.641236 5.481098 3.013717 2.123121 16 H 2.532023 4.370139 3.124170 5.660461 3.359972 17 H 3.039964 3.842725 5.077871 5.999301 2.142188 18 C 4.055104 3.586573 4.133107 3.468330 2.508427 19 H 4.311500 3.686167 3.905981 2.754506 3.366592 20 H 5.071957 4.484943 5.090407 4.217283 2.976180 21 C 3.543683 4.140334 3.342513 4.472890 2.888196 22 H 3.683248 4.567317 2.618800 4.487642 3.845177 23 H 4.440123 5.083288 4.205346 5.433204 3.344765 11 12 13 14 15 11 C 0.000000 12 C 2.724162 0.000000 13 C 2.382978 1.369892 0.000000 14 H 2.117974 3.342070 2.137208 0.000000 15 H 1.074211 3.789056 3.355647 2.440310 0.000000 16 H 3.787424 1.073749 2.121729 4.224536 4.844557 17 H 3.346360 2.125823 1.073187 2.452735 4.228583 18 C 1.519899 2.556184 2.913427 3.471553 2.209557 19 H 2.162420 3.275189 3.799093 4.262911 2.518513 20 H 2.101510 3.288456 3.497574 3.832015 2.544444 21 C 2.559120 1.516367 2.489198 3.960655 3.528590 22 H 3.365162 2.154169 3.371455 4.912701 4.246023 23 H 3.196532 2.093085 2.880041 4.366311 4.133512 16 17 18 19 20 16 H 0.000000 17 H 2.451414 0.000000 18 C 3.520087 3.984793 0.000000 19 H 4.133357 4.866515 1.078454 0.000000 20 H 4.227031 4.519146 1.084583 1.731651 0.000000 21 C 2.211881 3.446740 1.558192 2.191272 2.164212 22 H 2.475517 4.262508 2.199678 2.348649 2.842635 23 H 2.593435 3.712053 2.166254 2.913961 2.257230 21 22 23 21 C 0.000000 22 H 1.080126 0.000000 23 H 1.085085 1.735966 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518236 1.081355 -0.183657 2 8 0 -1.989324 -0.110346 0.370287 3 6 0 -1.361166 -1.202395 -0.229248 4 6 0 -0.345286 -0.655514 -1.161128 5 6 0 -0.426095 0.712648 -1.112342 6 1 0 -0.012952 -1.243790 -1.982308 7 1 0 -0.136629 1.389348 -1.879474 8 8 0 -1.634875 -2.326345 0.055602 9 8 0 -1.979138 2.141630 0.103094 10 6 0 2.232262 0.928219 -0.566773 11 6 0 1.241216 1.419037 0.244476 12 6 0 1.505661 -1.278853 -0.024816 13 6 0 2.345299 -0.455674 -0.727658 14 1 0 2.704030 1.577811 -1.278935 15 1 0 1.013681 2.468859 0.238915 16 1 0 1.474824 -2.329386 -0.244739 17 1 0 2.964276 -0.850047 -1.510646 18 6 0 0.830912 0.661332 1.496525 19 1 0 -0.190735 0.872471 1.769874 20 1 0 1.448175 1.044280 2.301918 21 6 0 1.072641 -0.872832 1.370537 22 1 0 0.210457 -1.440241 1.688906 23 1 0 1.888307 -1.152754 2.029128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2052007 0.8988307 0.6850261 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1547868041 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.81D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999699 0.015162 0.004635 0.018720 Ang= 2.81 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602917340 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003004863 0.000187251 -0.003462756 2 8 -0.000685402 -0.000110060 0.000864094 3 6 -0.002064318 0.000343457 0.002422535 4 6 0.000614351 0.000913941 -0.000612231 5 6 -0.000312086 -0.001593265 0.000161235 6 1 0.000034928 -0.000181854 -0.000026671 7 1 -0.000234427 -0.000493564 0.000203065 8 8 0.001293669 0.000085386 -0.001141449 9 8 -0.000834299 0.000177870 0.000821182 10 6 0.006469776 0.000708123 -0.003677712 11 6 -0.000605765 -0.000391006 0.000407133 12 6 -0.001175722 -0.000113112 -0.001590248 13 6 -0.005444637 0.001346212 0.004764471 14 1 -0.002554405 -0.000301860 0.001858093 15 1 0.000342047 0.000127002 -0.000382260 16 1 -0.000283181 0.000121278 0.000253351 17 1 0.002406742 -0.000297996 -0.001965380 18 6 -0.000285935 0.000300251 0.000317719 19 1 -0.001044345 -0.000501068 0.000788511 20 1 -0.000022837 0.000110298 -0.000058583 21 6 0.001373008 -0.000017748 0.000054617 22 1 -0.000207775 -0.000364547 -0.000036994 23 1 0.000215749 -0.000054990 0.000038279 ------------------------------------------------------------------- Cartesian Forces: Max 0.006469776 RMS 0.001618789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002249570 RMS 0.000467827 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 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 --- -0.09514 -0.00048 0.00494 0.00705 0.00796 Eigenvalues --- 0.01469 0.01703 0.01944 0.02004 0.02267 Eigenvalues --- 0.02622 0.02811 0.03283 0.03362 0.04134 Eigenvalues --- 0.04375 0.04815 0.04958 0.05410 0.06421 Eigenvalues --- 0.06950 0.07058 0.07380 0.07619 0.08341 Eigenvalues --- 0.08432 0.09254 0.09805 0.10621 0.10840 Eigenvalues --- 0.11537 0.12677 0.13208 0.14162 0.15315 Eigenvalues --- 0.15873 0.19898 0.21172 0.21818 0.24698 Eigenvalues --- 0.24977 0.25019 0.25719 0.28399 0.29552 Eigenvalues --- 0.30316 0.30973 0.33955 0.35621 0.35793 Eigenvalues --- 0.35825 0.35828 0.35889 0.36019 0.36023 Eigenvalues --- 0.36137 0.37072 0.37109 0.40451 0.57847 Eigenvalues --- 0.60181 1.10349 1.117341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 R13 R7 R17 1 0.52326 0.51990 0.29055 -0.19094 -0.17382 R12 D20 D18 D7 D15 1 -0.17353 0.13378 -0.12843 0.12767 -0.12746 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07300 -0.00774 0.00026 -0.09514 2 R2 -0.00259 0.00385 0.00131 -0.00048 3 R3 -0.00009 -0.01205 -0.00020 0.00494 4 R4 0.07521 -0.00913 -0.00037 0.00705 5 R5 0.00034 0.00277 -0.00058 0.00796 6 R6 -0.00010 -0.01211 0.00023 0.01469 7 R7 -0.00376 -0.19094 -0.00032 0.01703 8 R8 0.00087 -0.00312 0.00269 0.01944 9 R9 -0.39057 0.51990 0.00203 0.02004 10 R10 0.00089 -0.00425 -0.00089 0.02267 11 R11 -0.41031 0.52326 -0.00031 0.02622 12 R12 0.01121 -0.17353 -0.00069 0.02811 13 R13 -0.24438 0.29055 0.00121 0.03283 14 R14 -0.00010 0.00206 0.00077 0.03362 15 R15 0.00028 0.00232 -0.00166 0.04134 16 R16 -0.02285 -0.00618 0.00014 0.04375 17 R17 0.01400 -0.17382 0.00061 0.04815 18 R18 0.00030 0.00175 -0.00086 0.04958 19 R19 -0.02573 -0.00614 -0.00003 0.05410 20 R20 -0.00010 0.00193 0.00006 0.06421 21 R21 0.00024 0.00004 -0.00043 0.06950 22 R22 -0.00016 -0.00024 0.00010 0.07058 23 R23 -0.08650 0.02506 0.00029 0.07380 24 R24 0.00016 0.00054 0.00045 0.07619 25 R25 -0.00018 0.00010 0.00002 0.08341 26 A1 -0.07511 0.00899 -0.00011 0.08432 27 A2 0.06552 -0.02998 0.00130 0.09254 28 A3 0.00979 0.02091 -0.00113 0.09805 29 A4 0.04972 -0.04706 0.00032 0.10621 30 A5 -0.07269 0.00689 0.00086 0.10840 31 A6 0.06244 -0.02819 0.00020 0.11537 32 A7 0.00609 0.02261 0.00059 0.12677 33 A8 0.03588 0.02095 0.00012 0.13208 34 A9 -0.14603 -0.00518 -0.00089 0.14162 35 A10 0.04308 -0.05171 -0.00030 0.15315 36 A11 0.06522 0.04393 0.00017 0.15873 37 A12 0.03998 -0.00168 -0.00127 0.19898 38 A13 -0.00322 -0.07280 0.00069 0.21172 39 A14 0.03966 0.01824 0.00132 0.21818 40 A15 -0.14448 -0.00019 -0.00046 0.24698 41 A16 0.04616 -0.05470 0.00005 0.24977 42 A17 0.06073 0.04268 0.00043 0.25019 43 A18 0.02548 0.00165 0.00102 0.25719 44 A19 0.00761 -0.07744 -0.00001 0.28399 45 A20 0.05515 0.00059 -0.00038 0.29552 46 A21 -0.00900 0.00194 -0.00003 0.30316 47 A22 -0.04886 0.00298 -0.00077 0.30973 48 A23 0.02224 -0.03915 -0.00024 0.33955 49 A24 0.03055 -0.02391 -0.00014 0.35621 50 A25 0.02887 -0.05830 -0.00073 0.35793 51 A26 0.07023 0.00618 0.00011 0.35825 52 A27 -0.13032 0.03832 -0.00024 0.35828 53 A28 0.02713 0.00379 -0.00016 0.35889 54 A29 0.01640 -0.04075 -0.00020 0.36019 55 A30 0.04678 -0.02616 -0.00015 0.36023 56 A31 0.01968 -0.05307 -0.00051 0.36137 57 A32 0.06822 0.00895 -0.00021 0.37072 58 A33 -0.13169 0.03591 -0.00008 0.37109 59 A34 0.02804 0.00611 0.00079 0.40451 60 A35 0.05750 -0.00080 0.00007 0.57847 61 A36 -0.05103 0.00048 0.00065 0.60181 62 A37 -0.00905 0.00272 -0.00031 1.10349 63 A38 0.01957 0.00691 -0.00007 1.11734 64 A39 0.01236 -0.00928 0.000001000.00000 65 A40 0.02621 0.01392 0.000001000.00000 66 A41 -0.00099 -0.00387 0.000001000.00000 67 A42 -0.04717 -0.00205 0.000001000.00000 68 A43 -0.00953 -0.00751 0.000001000.00000 69 A44 0.02225 0.02422 0.000001000.00000 70 A45 0.01758 0.00236 0.000001000.00000 71 A46 0.01722 -0.01245 0.000001000.00000 72 A47 -0.04382 -0.00192 0.000001000.00000 73 A48 -0.01053 -0.01088 0.000001000.00000 74 A49 -0.00129 -0.00389 0.000001000.00000 75 D1 -0.22821 0.08315 0.000001000.00000 76 D2 -0.12366 0.04590 0.000001000.00000 77 D3 0.13452 -0.05114 0.000001000.00000 78 D4 0.06584 0.08575 0.000001000.00000 79 D5 0.08095 -0.03582 0.000001000.00000 80 D6 0.01701 -0.00922 0.000001000.00000 81 D7 -0.05167 0.12767 0.000001000.00000 82 D8 -0.03656 0.00610 0.000001000.00000 83 D9 0.23055 -0.07887 0.000001000.00000 84 D10 0.12321 -0.04446 0.000001000.00000 85 D11 -0.13847 0.04203 0.000001000.00000 86 D12 -0.07235 -0.09039 0.000001000.00000 87 D13 -0.06744 0.02532 0.000001000.00000 88 D14 -0.01949 0.00496 0.000001000.00000 89 D15 0.04663 -0.12746 0.000001000.00000 90 D16 0.05154 -0.01174 0.000001000.00000 91 D17 0.00043 0.00597 0.000001000.00000 92 D18 0.14036 -0.12843 0.000001000.00000 93 D19 0.07712 -0.04770 0.000001000.00000 94 D20 -0.14104 0.13378 0.000001000.00000 95 D21 -0.00111 -0.00062 0.000001000.00000 96 D22 -0.06436 0.08012 0.000001000.00000 97 D23 -0.08005 0.05635 0.000001000.00000 98 D24 0.05988 -0.07805 0.000001000.00000 99 D25 -0.00337 0.00269 0.000001000.00000 100 D26 0.00868 -0.01453 0.000001000.00000 101 D27 -0.07330 -0.01016 0.000001000.00000 102 D28 -0.11944 0.00340 0.000001000.00000 103 D29 0.07644 -0.01306 0.000001000.00000 104 D30 -0.00554 -0.00870 0.000001000.00000 105 D31 -0.05168 0.00487 0.000001000.00000 106 D32 0.15442 0.00512 0.000001000.00000 107 D33 0.07244 0.00948 0.000001000.00000 108 D34 0.02630 0.02305 0.000001000.00000 109 D35 -0.01658 0.02109 0.000001000.00000 110 D36 0.06516 0.01514 0.000001000.00000 111 D37 0.10747 -0.00058 0.000001000.00000 112 D38 -0.08078 0.02088 0.000001000.00000 113 D39 0.00095 0.01493 0.000001000.00000 114 D40 0.04327 -0.00079 0.000001000.00000 115 D41 -0.15711 0.00640 0.000001000.00000 116 D42 -0.07538 0.00045 0.000001000.00000 117 D43 -0.03306 -0.01527 0.000001000.00000 118 D44 0.05890 -0.02762 0.000001000.00000 119 D45 -0.00359 0.02282 0.000001000.00000 120 D46 0.08195 -0.11268 0.000001000.00000 121 D47 0.04060 -0.00784 0.000001000.00000 122 D48 -0.02189 0.04260 0.000001000.00000 123 D49 0.06365 -0.09289 0.000001000.00000 124 D50 0.00230 0.00620 0.000001000.00000 125 D51 -0.01486 0.02156 0.000001000.00000 126 D52 0.01329 -0.01332 0.000001000.00000 127 D53 -0.00388 0.00205 0.000001000.00000 128 D54 -0.02556 0.00890 0.000001000.00000 129 D55 -0.04160 0.01532 0.000001000.00000 130 D56 -0.05256 0.02252 0.000001000.00000 131 D57 -0.03870 0.08187 0.000001000.00000 132 D58 -0.05474 0.08829 0.000001000.00000 133 D59 -0.06570 0.09549 0.000001000.00000 134 D60 0.03158 -0.04822 0.000001000.00000 135 D61 0.01554 -0.04181 0.000001000.00000 136 D62 0.00458 -0.03460 0.000001000.00000 137 D63 -0.07733 0.02274 0.000001000.00000 138 D64 -0.05571 0.00748 0.000001000.00000 139 D65 0.00154 -0.03090 0.000001000.00000 140 D66 0.02317 -0.04616 0.000001000.00000 141 D67 -0.08261 0.10101 0.000001000.00000 142 D68 -0.06099 0.08575 0.000001000.00000 143 D69 0.06278 -0.02148 0.000001000.00000 144 D70 0.03559 -0.00341 0.000001000.00000 145 D71 0.05247 -0.01381 0.000001000.00000 146 D72 0.05947 -0.09148 0.000001000.00000 147 D73 0.03228 -0.07341 0.000001000.00000 148 D74 0.04916 -0.08382 0.000001000.00000 149 D75 -0.00972 0.03588 0.000001000.00000 150 D76 -0.03691 0.05395 0.000001000.00000 151 D77 -0.02004 0.04355 0.000001000.00000 152 D78 -0.00017 -0.00356 0.000001000.00000 153 D79 -0.00638 -0.02421 0.000001000.00000 154 D80 0.02754 -0.01152 0.000001000.00000 155 D81 0.00897 0.01482 0.000001000.00000 156 D82 0.00276 -0.00583 0.000001000.00000 157 D83 0.03668 0.00686 0.000001000.00000 158 D84 -0.02491 0.00443 0.000001000.00000 159 D85 -0.03112 -0.01621 0.000001000.00000 160 D86 0.00280 -0.00352 0.000001000.00000 RFO step: Lambda0=6.938997256D-07 Lambda=-1.99924840D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10588842 RMS(Int)= 0.00498063 Iteration 2 RMS(Cart)= 0.00619176 RMS(Int)= 0.00133158 Iteration 3 RMS(Cart)= 0.00001585 RMS(Int)= 0.00133149 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00133149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63813 0.00021 0.00000 -0.00241 -0.00250 2.63564 R2 2.79729 -0.00012 0.00000 -0.00241 -0.00212 2.79516 R3 2.25095 -0.00031 0.00000 -0.00074 -0.00074 2.25021 R4 2.63655 0.00015 0.00000 -0.00441 -0.00473 2.63182 R5 2.80259 0.00031 0.00000 -0.00235 -0.00248 2.80011 R6 2.25133 0.00012 0.00000 -0.00031 -0.00031 2.25102 R7 2.59160 0.00134 0.00000 -0.00051 -0.00138 2.59022 R8 2.00956 -0.00011 0.00000 -0.00095 -0.00095 2.00861 R9 4.27001 0.00079 0.00000 -0.00473 -0.00494 4.26507 R10 2.00899 0.00020 0.00000 0.00037 0.00037 2.00936 R11 4.27591 0.00031 0.00000 -0.01676 -0.01721 4.25870 R12 2.59189 -0.00049 0.00000 -0.01545 -0.01485 2.57704 R13 2.64144 0.00019 0.00000 0.00170 0.00269 2.64414 R14 2.02801 0.00014 0.00000 -0.00004 -0.00004 2.02797 R15 2.02997 -0.00004 0.00000 -0.00041 -0.00041 2.02955 R16 2.87219 0.00026 0.00000 -0.00030 -0.00022 2.87198 R17 2.58872 -0.00080 0.00000 -0.01437 -0.01400 2.57472 R18 2.02909 0.00006 0.00000 0.00114 0.00114 2.03023 R19 2.86552 0.00082 0.00000 -0.00262 -0.00261 2.86291 R20 2.02803 -0.00016 0.00000 -0.00085 -0.00085 2.02718 R21 2.03798 -0.00067 0.00000 -0.00041 -0.00041 2.03757 R22 2.04957 -0.00007 0.00000 0.00044 0.00044 2.05001 R23 2.94456 0.00002 0.00000 0.00927 0.00939 2.95395 R24 2.04114 -0.00035 0.00000 -0.00116 -0.00116 2.03998 R25 2.05051 -0.00014 0.00000 -0.00105 -0.00105 2.04946 A1 1.86010 0.00008 0.00000 0.00329 0.00256 1.86266 A2 2.13382 -0.00005 0.00000 -0.00341 -0.00510 2.12872 A3 2.28926 -0.00003 0.00000 0.00028 -0.00125 2.28801 A4 1.92380 0.00027 0.00000 0.00005 0.00038 1.92418 A5 1.86479 -0.00013 0.00000 -0.00176 -0.00193 1.86287 A6 2.13206 -0.00012 0.00000 -0.00095 -0.00107 2.13099 A7 2.28564 0.00028 0.00000 0.00373 0.00364 2.28927 A8 1.88090 -0.00009 0.00000 0.00345 0.00316 1.88406 A9 2.08897 0.00012 0.00000 0.01659 0.01596 2.10493 A10 1.71469 0.00003 0.00000 -0.06302 -0.06149 1.65320 A11 2.21151 -0.00004 0.00000 0.00021 0.00036 2.21187 A12 1.88135 0.00028 0.00000 0.00187 -0.00216 1.87919 A13 1.55052 -0.00026 0.00000 0.01357 0.01554 1.56607 A14 1.89050 -0.00018 0.00000 -0.00415 -0.00387 1.88663 A15 2.08869 -0.00017 0.00000 -0.00233 -0.00281 2.08589 A16 1.66061 0.00076 0.00000 0.02217 0.02379 1.68441 A17 2.20595 0.00026 0.00000 0.01250 0.01290 2.21886 A18 1.86435 -0.00059 0.00000 0.00776 0.00385 1.86820 A19 1.60415 0.00008 0.00000 -0.03818 -0.03647 1.56768 A20 2.07237 0.00094 0.00000 0.01381 0.00903 2.08139 A21 2.08695 -0.00006 0.00000 0.01512 0.01266 2.09961 A22 2.07985 -0.00039 0.00000 0.01216 0.00966 2.08951 A23 1.63689 -0.00046 0.00000 -0.00103 -0.00099 1.63589 A24 1.71723 -0.00024 0.00000 -0.01661 -0.01580 1.70143 A25 1.71067 0.00088 0.00000 0.02200 0.02083 1.73149 A26 2.09407 0.00030 0.00000 0.00388 0.00432 2.09839 A27 2.09891 -0.00040 0.00000 -0.00984 -0.01143 2.08748 A28 2.02004 0.00003 0.00000 0.00417 0.00547 2.02551 A29 1.64917 0.00000 0.00000 0.01782 0.01796 1.66713 A30 1.71467 0.00006 0.00000 -0.00578 -0.00515 1.70952 A31 1.72639 0.00003 0.00000 -0.01336 -0.01476 1.71163 A32 2.09490 -0.00005 0.00000 0.00103 0.00162 2.09652 A33 2.07859 -0.00007 0.00000 0.01018 0.00861 2.08720 A34 2.02889 0.00008 0.00000 -0.01071 -0.00956 2.01933 A35 2.07866 -0.00053 0.00000 -0.00755 -0.01200 2.06666 A36 2.08799 0.00022 0.00000 -0.00128 -0.00326 2.08472 A37 2.10252 0.00006 0.00000 -0.01246 -0.01429 2.08823 A38 1.94650 -0.00011 0.00000 0.00266 0.00461 1.95112 A39 1.85674 0.00027 0.00000 -0.01142 -0.00993 1.84681 A40 1.96314 -0.00015 0.00000 0.00284 -0.00283 1.96030 A41 1.85647 -0.00032 0.00000 -0.00557 -0.00644 1.85003 A42 1.93930 0.00031 0.00000 0.00877 0.01028 1.94958 A43 1.89588 -0.00002 0.00000 0.00121 0.00298 1.89886 A44 1.96312 0.00019 0.00000 0.00285 -0.00276 1.96036 A45 1.93747 0.00042 0.00000 -0.00489 -0.00308 1.93440 A46 1.84915 -0.00035 0.00000 0.00245 0.00411 1.85326 A47 1.94932 -0.00025 0.00000 0.00973 0.01124 1.96056 A48 1.89815 -0.00007 0.00000 0.00170 0.00345 1.90159 A49 1.86044 0.00002 0.00000 -0.01303 -0.01390 1.84654 D1 -0.09418 -0.00054 0.00000 0.00783 0.00882 -0.08536 D2 3.04560 0.00056 0.00000 0.09322 0.09438 3.13998 D3 0.07577 0.00067 0.00000 -0.02762 -0.02820 0.04757 D4 2.78488 0.00055 0.00000 -0.01184 -0.01172 2.77316 D5 -1.83754 0.00105 0.00000 -0.04358 -0.04067 -1.87821 D6 -3.06379 -0.00057 0.00000 -0.12353 -0.12454 3.09486 D7 -0.35467 -0.00069 0.00000 -0.10775 -0.10806 -0.46273 D8 1.30609 -0.00018 0.00000 -0.13949 -0.13701 1.16908 D9 0.07686 0.00019 0.00000 0.01278 0.01186 0.08872 D10 -3.10089 0.00110 0.00000 0.03918 0.03774 -3.06315 D11 -0.02717 0.00025 0.00000 -0.03033 -0.02985 -0.05701 D12 -2.72996 0.00029 0.00000 -0.07046 -0.07103 -2.80099 D13 1.92337 0.00055 0.00000 -0.05270 -0.05532 1.86804 D14 -3.12823 -0.00075 0.00000 -0.05977 -0.05881 3.09615 D15 0.45217 -0.00072 0.00000 -0.09990 -0.10000 0.35217 D16 -1.17769 -0.00046 0.00000 -0.08214 -0.08428 -1.26198 D17 -0.02950 -0.00056 0.00000 0.03514 0.03517 0.00567 D18 -2.70165 -0.00028 0.00000 0.02314 0.02256 -2.67909 D19 1.74141 -0.00002 0.00000 0.06147 0.06189 1.80330 D20 2.63366 -0.00054 0.00000 0.08431 0.08473 2.71839 D21 -0.03849 -0.00026 0.00000 0.07231 0.07212 0.03362 D22 -1.87861 0.00000 0.00000 0.11064 0.11145 -1.76717 D23 -1.86434 -0.00068 0.00000 0.10416 0.10398 -1.76036 D24 1.74669 -0.00039 0.00000 0.09217 0.09137 1.83806 D25 -0.09343 -0.00014 0.00000 0.13049 0.13070 0.03727 D26 -2.87813 -0.00008 0.00000 -0.08643 -0.08593 -2.96406 D27 1.28906 -0.00004 0.00000 -0.09031 -0.09057 1.19848 D28 -0.77676 -0.00015 0.00000 -0.07433 -0.07583 -0.85259 D29 -0.92796 -0.00008 0.00000 -0.10755 -0.10684 -1.03480 D30 -3.04396 -0.00004 0.00000 -0.11144 -0.11149 3.12774 D31 1.17342 -0.00015 0.00000 -0.09546 -0.09674 1.07667 D32 1.31339 -0.00017 0.00000 -0.10156 -0.10076 1.21263 D33 -0.80261 -0.00013 0.00000 -0.10545 -0.10541 -0.90801 D34 -2.86842 -0.00023 0.00000 -0.08947 -0.09066 -2.95908 D35 3.02809 -0.00030 0.00000 -0.10745 -0.10764 2.92045 D36 -1.14214 -0.00013 0.00000 -0.10645 -0.10596 -1.24810 D37 0.91126 0.00005 0.00000 -0.10076 -0.09920 0.81206 D38 1.09236 -0.00025 0.00000 -0.11261 -0.11307 0.97929 D39 -3.07786 -0.00008 0.00000 -0.11161 -0.11139 3.09393 D40 -1.02447 0.00010 0.00000 -0.10591 -0.10463 -1.12910 D41 -1.16031 -0.00040 0.00000 -0.11249 -0.11327 -1.27358 D42 0.95265 -0.00023 0.00000 -0.11150 -0.11159 0.84106 D43 3.00605 -0.00005 0.00000 -0.10580 -0.10483 2.90121 D44 -1.15891 -0.00111 0.00000 -0.08581 -0.08502 -1.24393 D45 -2.93822 -0.00061 0.00000 -0.06649 -0.06672 -3.00494 D46 0.61363 -0.00043 0.00000 -0.06247 -0.06345 0.55018 D47 1.66586 0.00052 0.00000 0.05992 0.06098 1.72683 D48 -0.11345 0.00102 0.00000 0.07924 0.07928 -0.03418 D49 -2.84479 0.00120 0.00000 0.08326 0.08255 -2.76225 D50 -0.05190 0.00094 0.00000 0.16580 0.16590 0.11400 D51 2.91147 -0.00057 0.00000 0.03046 0.03040 2.94187 D52 -2.87797 -0.00074 0.00000 0.02012 0.02021 -2.85776 D53 0.08540 -0.00225 0.00000 -0.11522 -0.11530 -0.02990 D54 -0.94963 -0.00045 0.00000 -0.12592 -0.12631 -1.07594 D55 -2.96683 -0.00017 0.00000 -0.11405 -0.11527 -3.08210 D56 1.24270 -0.00024 0.00000 -0.10989 -0.11109 1.13161 D57 -2.68046 -0.00035 0.00000 -0.13587 -0.13496 -2.81543 D58 1.58553 -0.00007 0.00000 -0.12401 -0.12393 1.46160 D59 -0.48813 -0.00014 0.00000 -0.11985 -0.11975 -0.60787 D60 0.85474 -0.00025 0.00000 -0.13213 -0.13178 0.72297 D61 -1.16245 0.00003 0.00000 -0.12026 -0.12074 -1.28319 D62 3.04708 -0.00004 0.00000 -0.11610 -0.11656 2.93052 D63 1.19518 -0.00062 0.00000 -0.09166 -0.09210 1.10308 D64 -1.76666 0.00089 0.00000 0.04366 0.04252 -1.72414 D65 2.97910 -0.00056 0.00000 -0.08738 -0.08681 2.89228 D66 0.01725 0.00095 0.00000 0.04794 0.04782 0.06506 D67 -0.59906 -0.00064 0.00000 -0.08872 -0.08744 -0.68650 D68 2.72228 0.00086 0.00000 0.04660 0.04719 2.76947 D69 -1.09606 -0.00010 0.00000 -0.11546 -0.11431 -1.21037 D70 1.10249 0.00005 0.00000 -0.10417 -0.10392 0.99857 D71 3.11551 0.00009 0.00000 -0.12064 -0.11955 2.99596 D72 0.65368 -0.00010 0.00000 -0.09983 -0.09983 0.55385 D73 2.85222 0.00005 0.00000 -0.08854 -0.08944 2.76279 D74 -1.41794 0.00010 0.00000 -0.10500 -0.10507 -1.52301 D75 -2.90835 -0.00021 0.00000 -0.09848 -0.09793 -3.00628 D76 -0.70980 -0.00006 0.00000 -0.08720 -0.08754 -0.79734 D77 1.30322 -0.00001 0.00000 -0.10366 -0.10317 1.20005 D78 -0.11857 0.00068 0.00000 0.18728 0.18706 0.06849 D79 -2.31069 0.00016 0.00000 0.18387 0.18440 -2.12628 D80 1.92409 0.00032 0.00000 0.19307 0.19269 2.11678 D81 2.07768 0.00066 0.00000 0.19994 0.19919 2.27687 D82 -0.11444 0.00015 0.00000 0.19653 0.19654 0.08210 D83 -2.16285 0.00031 0.00000 0.20573 0.20482 -1.95802 D84 -2.16915 0.00044 0.00000 0.19891 0.19908 -1.97008 D85 1.92191 -0.00007 0.00000 0.19550 0.19643 2.11834 D86 -0.12649 0.00009 0.00000 0.20470 0.20471 0.07822 Item Value Threshold Converged? Maximum Force 0.002250 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.463940 0.001800 NO RMS Displacement 0.105897 0.001200 NO Predicted change in Energy=-1.967902D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.590848 -1.111568 -0.296231 2 8 0 2.118433 0.049783 0.267823 3 6 0 1.539898 1.174551 -0.315107 4 6 0 0.485738 0.684446 -1.233878 5 6 0 0.521074 -0.685754 -1.224732 6 1 0 0.115160 1.305599 -2.012735 7 1 0 0.211261 -1.341019 -2.002719 8 8 0 1.893641 2.279702 -0.045957 9 8 0 1.941776 -2.195791 0.049048 10 6 0 -2.136289 -0.711672 -0.699356 11 6 0 -1.208273 -1.382541 0.041199 12 6 0 -1.226814 1.334388 0.084718 13 6 0 -2.191955 0.684410 -0.624077 14 1 0 -2.708539 -1.227430 -1.446475 15 1 0 -1.066474 -2.438119 -0.097044 16 1 0 -1.102089 2.396093 -0.022335 17 1 0 -2.785964 1.227510 -1.333274 18 6 0 -0.769388 -0.820191 1.383170 19 1 0 0.167294 -1.244239 1.707823 20 1 0 -1.512520 -1.152445 2.100243 21 6 0 -0.728789 0.742437 1.387308 22 1 0 0.249261 1.126698 1.634511 23 1 0 -1.394557 1.110056 2.160490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394718 0.000000 3 C 2.286765 1.392700 0.000000 4 C 2.307838 2.307292 1.481755 0.000000 5 C 1.479137 2.306575 2.307846 1.370685 0.000000 6 H 3.311606 3.284984 2.220134 1.062910 2.179725 7 H 2.206356 3.275210 3.307780 2.183796 1.063307 8 O 3.413947 2.263080 1.191190 2.436840 3.473813 9 O 1.190759 2.263111 3.413695 3.472997 2.433335 10 C 3.770143 4.429212 4.149680 3.018259 2.708925 11 C 2.832377 3.629033 3.770692 2.961069 2.253605 12 C 3.750606 3.588094 2.800019 2.256979 2.975021 13 C 4.200312 4.447211 3.776564 2.746252 3.098171 14 H 4.452102 5.279181 5.009863 3.728789 3.282222 15 H 2.976705 4.057884 4.460058 3.667720 2.619690 16 H 4.430645 3.995138 2.925402 2.630355 3.684861 17 H 5.069835 5.291849 4.444385 3.317956 3.822154 18 C 2.911358 3.215644 3.492269 3.269283 2.912820 19 H 2.461776 2.748643 3.439016 3.531974 3.006152 20 H 3.921180 4.241101 4.534984 4.299252 3.925401 21 C 3.413555 3.136829 2.869126 2.889474 3.228722 22 H 3.246145 2.553701 2.338599 2.911901 3.396195 23 H 4.459118 4.128858 3.839761 3.903638 4.284192 6 7 8 9 10 6 H 0.000000 7 H 2.648381 0.000000 8 O 2.824905 4.446228 0.000000 9 O 4.455020 2.816925 4.476759 0.000000 10 C 3.295963 2.757866 5.061184 4.403786 0.000000 11 C 3.632660 2.488855 4.800155 3.253343 1.363709 12 C 2.490187 3.685547 3.263117 4.743775 2.372400 13 C 2.763518 3.431977 4.423943 5.082951 1.399218 14 H 3.835383 2.974481 5.953275 4.979933 1.073155 15 H 4.368244 2.543193 5.569805 3.021529 2.118468 16 H 2.575377 4.428636 2.998083 5.509592 3.344567 17 H 2.980652 4.003605 4.966185 5.998444 2.141110 18 C 4.102875 3.563310 4.329372 3.320025 2.493414 19 H 4.510759 3.712065 4.298160 2.608787 3.374113 20 H 5.060427 4.454355 5.290344 4.150678 2.901918 21 C 3.548197 4.088615 3.360740 4.189993 2.906830 22 H 3.654093 4.395511 2.618659 4.051818 3.810170 23 H 4.442217 5.091044 4.129009 5.149556 3.470963 11 12 13 14 15 11 C 0.000000 12 C 2.717341 0.000000 13 C 2.383802 1.362483 0.000000 14 H 2.118497 3.332112 2.144371 0.000000 15 H 1.073994 3.780286 3.360753 2.446039 0.000000 16 H 3.780660 1.074352 2.116544 4.211742 4.834921 17 H 3.345243 2.110231 1.072737 2.458768 4.233408 18 C 1.519784 2.556839 2.883845 3.454423 2.212914 19 H 2.165398 3.350721 3.837122 4.268524 2.491000 20 H 2.094081 3.213769 3.355234 3.743701 2.584567 21 C 2.560751 1.514984 2.487950 3.978707 3.526085 22 H 3.310488 2.150301 3.355053 4.876779 4.175807 23 H 3.277063 2.094586 2.927598 4.494506 4.218252 16 17 18 19 20 16 H 0.000000 17 H 2.433019 0.000000 18 C 3.525708 3.954583 0.000000 19 H 4.225730 4.907092 1.078235 0.000000 20 H 4.155227 4.367481 1.084819 1.727482 0.000000 21 C 2.204773 3.445117 1.563160 2.202856 2.170965 22 H 2.486493 4.246234 2.211604 2.373486 2.918094 23 H 2.550323 3.762472 2.172767 2.861292 2.266376 21 22 23 21 C 0.000000 22 H 1.079513 0.000000 23 H 1.084527 1.725997 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418152 1.157354 -0.230455 2 8 0 -1.974638 0.024438 0.362895 3 6 0 -1.442095 -1.129169 -0.207370 4 6 0 -0.386704 -0.690798 -1.150545 5 6 0 -0.377183 0.679761 -1.166477 6 1 0 -0.048557 -1.337869 -1.923031 7 1 0 -0.058112 1.310223 -1.961042 8 8 0 -1.827534 -2.217007 0.087552 9 8 0 -1.728197 2.258634 0.099637 10 6 0 2.287347 0.627801 -0.680828 11 6 0 1.393158 1.342193 0.060639 12 6 0 1.323730 -1.372635 0.154625 13 6 0 2.298591 -0.767757 -0.580310 14 1 0 2.864605 1.110781 -1.445788 15 1 0 1.283766 2.399175 -0.095197 16 1 0 1.162815 -2.431433 0.069270 17 1 0 2.863636 -1.342912 -1.287900 18 6 0 0.956768 0.819085 1.419192 19 1 0 0.039498 1.279551 1.749612 20 1 0 1.721237 1.139701 2.118924 21 6 0 0.865287 -0.741028 1.453116 22 1 0 -0.120876 -1.088347 1.721816 23 1 0 1.530473 -1.116226 2.223151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2048225 0.9138541 0.6940495 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.8278210234 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.73D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998273 0.037832 0.003185 0.044819 Ang= 6.73 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602001529 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005304725 0.000523763 0.008956966 2 8 0.000933056 -0.000959119 -0.000492036 3 6 0.002757690 0.001648590 -0.005267479 4 6 0.000545180 0.001585451 0.001041056 5 6 0.000257861 -0.000519560 -0.003096981 6 1 0.001497553 0.000340753 -0.000264377 7 1 -0.000136982 0.000804949 -0.000600614 8 8 -0.000509562 0.000858432 0.000168328 9 8 0.003672339 -0.001830929 -0.003629869 10 6 -0.011887652 -0.000179696 0.006426049 11 6 0.004751157 -0.003033472 0.001176196 12 6 0.001456199 0.006038709 0.007149216 13 6 0.002158682 -0.004379755 -0.012997848 14 1 0.000881292 0.000508807 -0.000879406 15 1 0.000036762 0.000158182 -0.000122554 16 1 -0.000608975 0.000162229 0.000638871 17 1 -0.000839210 -0.000601971 -0.000671660 18 6 -0.001133069 0.002702503 0.000372323 19 1 0.000995383 -0.000467749 -0.001230441 20 1 -0.000575287 0.000932500 0.000064770 21 6 0.002868289 -0.001016606 0.001670935 22 1 -0.000994966 -0.002225786 0.001668851 23 1 -0.000821017 -0.001050224 -0.000080295 ------------------------------------------------------------------- Cartesian Forces: Max 0.012997848 RMS 0.003263188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008643792 RMS 0.001338695 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 13 15 16 17 18 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 --- -0.08726 0.00069 0.00438 0.01056 0.01151 Eigenvalues --- 0.01427 0.01684 0.02046 0.02146 0.02527 Eigenvalues --- 0.02599 0.02777 0.03061 0.03349 0.04216 Eigenvalues --- 0.04491 0.04809 0.04966 0.05419 0.06411 Eigenvalues --- 0.06977 0.07099 0.07425 0.07644 0.08383 Eigenvalues --- 0.08429 0.09238 0.09835 0.10584 0.11012 Eigenvalues --- 0.11414 0.12697 0.13081 0.14136 0.15328 Eigenvalues --- 0.15897 0.19859 0.21182 0.21928 0.24764 Eigenvalues --- 0.24880 0.25017 0.25743 0.28417 0.29563 Eigenvalues --- 0.30357 0.31438 0.34043 0.35629 0.35798 Eigenvalues --- 0.35825 0.35828 0.35890 0.36019 0.36024 Eigenvalues --- 0.36148 0.37073 0.37112 0.40651 0.57844 Eigenvalues --- 0.60157 1.10349 1.117471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 R12 1 0.52808 0.52039 0.28107 -0.18757 -0.16531 R17 D20 D7 D18 D15 1 -0.15413 0.14159 0.13173 -0.12661 -0.11881 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07578 -0.00883 -0.00018 -0.08726 2 R2 -0.00028 0.00617 0.00014 0.00069 3 R3 -0.00006 -0.01124 0.00057 0.00438 4 R4 0.07461 -0.00858 -0.00240 0.01056 5 R5 -0.00265 0.00341 0.00041 0.01151 6 R6 -0.00008 -0.01129 -0.00013 0.01427 7 R7 -0.00534 -0.18757 0.00020 0.01684 8 R8 0.00084 -0.00337 0.00004 0.02046 9 R9 -0.39079 0.52808 -0.00114 0.02146 10 R10 0.00082 -0.00373 0.00188 0.02527 11 R11 -0.40812 0.52039 -0.00511 0.02599 12 R12 0.01430 -0.16531 -0.00127 0.02777 13 R13 -0.24414 0.28107 -0.00117 0.03061 14 R14 -0.00009 0.00215 0.00097 0.03349 15 R15 0.00027 0.00191 0.00303 0.04216 16 R16 -0.02524 -0.00653 0.00332 0.04491 17 R17 0.01163 -0.15413 -0.00251 0.04809 18 R18 0.00025 0.00186 0.00220 0.04966 19 R19 -0.02406 0.00038 0.00023 0.05419 20 R20 -0.00007 0.00273 -0.00058 0.06411 21 R21 0.00023 0.00054 0.00074 0.06977 22 R22 -0.00016 0.00000 -0.00019 0.07099 23 R23 -0.08727 0.02046 0.00050 0.07425 24 R24 0.00017 -0.00125 -0.00152 0.07644 25 R25 -0.00015 0.00022 0.00213 0.08383 26 A1 -0.07525 0.00766 -0.00177 0.08429 27 A2 0.06152 -0.02521 0.00022 0.09238 28 A3 0.00415 0.02220 0.00486 0.09835 29 A4 0.05067 -0.04531 -0.00174 0.10584 30 A5 -0.07592 0.00824 -0.00142 0.11012 31 A6 0.06548 -0.02769 0.00014 0.11414 32 A7 0.00927 0.01971 0.00329 0.12697 33 A8 0.03999 0.01937 0.00249 0.13081 34 A9 -0.14583 -0.01047 -0.00269 0.14136 35 A10 0.04079 -0.04190 -0.00013 0.15328 36 A11 0.06502 0.04422 0.00080 0.15897 37 A12 0.04161 -0.00364 -0.00198 0.19859 38 A13 -0.00482 -0.07806 -0.00143 0.21182 39 A14 0.03741 0.01895 0.00336 0.21928 40 A15 -0.14332 0.00083 -0.00318 0.24764 41 A16 0.04861 -0.05961 0.00130 0.24880 42 A17 0.06365 0.04130 0.00111 0.25017 43 A18 0.02375 0.00313 0.00253 0.25743 44 A19 0.00636 -0.07888 0.00307 0.28417 45 A20 0.05724 -0.00330 0.00188 0.29563 46 A21 -0.00818 0.00446 0.00134 0.30357 47 A22 -0.05146 -0.00237 0.00723 0.31438 48 A23 0.02616 -0.03857 0.00544 0.34043 49 A24 0.03021 -0.03144 -0.00175 0.35629 50 A25 0.02711 -0.05163 0.00113 0.35798 51 A26 0.06999 0.00952 -0.00007 0.35825 52 A27 -0.13159 0.03680 0.00035 0.35828 53 A28 0.02825 0.00250 -0.00028 0.35890 54 A29 0.01171 -0.04019 0.00009 0.36019 55 A30 0.04722 -0.03066 0.00039 0.36024 56 A31 0.02297 -0.05260 0.00186 0.36148 57 A32 0.06933 0.01012 0.00061 0.37073 58 A33 -0.13169 0.03485 0.00091 0.37112 59 A34 0.02773 0.00719 -0.00056 0.40651 60 A35 0.05525 0.00286 -0.00112 0.57844 61 A36 -0.04871 -0.00401 0.00123 0.60157 62 A37 -0.00989 0.00489 0.00075 1.10349 63 A38 0.01931 0.00426 0.00175 1.11747 64 A39 0.01468 -0.01140 0.000001000.00000 65 A40 0.02351 0.02237 0.000001000.00000 66 A41 -0.00105 -0.00143 0.000001000.00000 67 A42 -0.04576 -0.00301 0.000001000.00000 68 A43 -0.00957 -0.01348 0.000001000.00000 69 A44 0.02484 0.01737 0.000001000.00000 70 A45 0.01806 0.00972 0.000001000.00000 71 A46 0.01515 -0.00957 0.000001000.00000 72 A47 -0.04584 -0.00222 0.000001000.00000 73 A48 -0.01054 -0.01268 0.000001000.00000 74 A49 -0.00037 -0.00514 0.000001000.00000 75 D1 -0.23085 0.09593 0.000001000.00000 76 D2 -0.12444 0.04314 0.000001000.00000 77 D3 0.13740 -0.06525 0.000001000.00000 78 D4 0.06975 0.07557 0.000001000.00000 79 D5 0.08368 -0.04993 0.000001000.00000 80 D6 0.02079 -0.00908 0.000001000.00000 81 D7 -0.04686 0.13173 0.000001000.00000 82 D8 -0.03293 0.00623 0.000001000.00000 83 D9 0.23042 -0.08720 0.000001000.00000 84 D10 0.12457 -0.06323 0.000001000.00000 85 D11 -0.13681 0.04056 0.000001000.00000 86 D12 -0.06571 -0.09224 0.000001000.00000 87 D13 -0.06858 0.02493 0.000001000.00000 88 D14 -0.01808 0.01400 0.000001000.00000 89 D15 0.05302 -0.11881 0.000001000.00000 90 D16 0.05014 -0.00163 0.000001000.00000 91 D17 -0.00013 0.01491 0.000001000.00000 92 D18 0.13870 -0.12661 0.000001000.00000 93 D19 0.07864 -0.04331 0.000001000.00000 94 D20 -0.13917 0.14159 0.000001000.00000 95 D21 -0.00034 0.00007 0.000001000.00000 96 D22 -0.06040 0.08336 0.000001000.00000 97 D23 -0.07776 0.05577 0.000001000.00000 98 D24 0.06107 -0.08575 0.000001000.00000 99 D25 0.00101 -0.00245 0.000001000.00000 100 D26 0.01429 -0.02077 0.000001000.00000 101 D27 -0.06906 -0.01613 0.000001000.00000 102 D28 -0.11408 -0.00428 0.000001000.00000 103 D29 0.08085 -0.01635 0.000001000.00000 104 D30 -0.00250 -0.01171 0.000001000.00000 105 D31 -0.04753 0.00014 0.000001000.00000 106 D32 0.15943 -0.00115 0.000001000.00000 107 D33 0.07608 0.00349 0.000001000.00000 108 D34 0.03105 0.01533 0.000001000.00000 109 D35 -0.01234 0.01778 0.000001000.00000 110 D36 0.06883 0.01516 0.000001000.00000 111 D37 0.11225 -0.00235 0.000001000.00000 112 D38 -0.07637 0.01892 0.000001000.00000 113 D39 0.00481 0.01630 0.000001000.00000 114 D40 0.04822 -0.00121 0.000001000.00000 115 D41 -0.15305 0.00473 0.000001000.00000 116 D42 -0.07187 0.00211 0.000001000.00000 117 D43 -0.02846 -0.01540 0.000001000.00000 118 D44 0.06253 -0.01236 0.000001000.00000 119 D45 -0.00120 0.04613 0.000001000.00000 120 D46 0.08402 -0.08843 0.000001000.00000 121 D47 0.04146 -0.02070 0.000001000.00000 122 D48 -0.02227 0.03779 0.000001000.00000 123 D49 0.06295 -0.09677 0.000001000.00000 124 D50 0.00031 -0.01538 0.000001000.00000 125 D51 -0.01301 -0.00138 0.000001000.00000 126 D52 0.01704 -0.00777 0.000001000.00000 127 D53 0.00371 0.00623 0.000001000.00000 128 D54 -0.02146 0.00351 0.000001000.00000 129 D55 -0.03824 0.00962 0.000001000.00000 130 D56 -0.04862 0.02082 0.000001000.00000 131 D57 -0.03432 0.07057 0.000001000.00000 132 D58 -0.05111 0.07667 0.000001000.00000 133 D59 -0.06148 0.08787 0.000001000.00000 134 D60 0.03575 -0.05973 0.000001000.00000 135 D61 0.01897 -0.05362 0.000001000.00000 136 D62 0.00859 -0.04242 0.000001000.00000 137 D63 -0.07479 0.03843 0.000001000.00000 138 D64 -0.05433 0.02605 0.000001000.00000 139 D65 0.00385 -0.02014 0.000001000.00000 140 D66 0.02432 -0.03253 0.000001000.00000 141 D67 -0.07911 0.11646 0.000001000.00000 142 D68 -0.05865 0.10407 0.000001000.00000 143 D69 0.06723 -0.01948 0.000001000.00000 144 D70 0.03983 -0.00120 0.000001000.00000 145 D71 0.05661 -0.00774 0.000001000.00000 146 D72 0.06129 -0.08980 0.000001000.00000 147 D73 0.03389 -0.07152 0.000001000.00000 148 D74 0.05067 -0.07806 0.000001000.00000 149 D75 -0.00572 0.04128 0.000001000.00000 150 D76 -0.03312 0.05956 0.000001000.00000 151 D77 -0.01634 0.05302 0.000001000.00000 152 D78 -0.00280 -0.00099 0.000001000.00000 153 D79 -0.01027 -0.02622 0.000001000.00000 154 D80 0.02407 -0.01052 0.000001000.00000 155 D81 0.00510 0.02020 0.000001000.00000 156 D82 -0.00238 -0.00504 0.000001000.00000 157 D83 0.03196 0.01066 0.000001000.00000 158 D84 -0.02866 0.00840 0.000001000.00000 159 D85 -0.03613 -0.01684 0.000001000.00000 160 D86 -0.00179 -0.00114 0.000001000.00000 RFO step: Lambda0=3.522579782D-07 Lambda=-3.38584739D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02367863 RMS(Int)= 0.00057439 Iteration 2 RMS(Cart)= 0.00057199 RMS(Int)= 0.00029092 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00029092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63564 0.00023 0.00000 0.00265 0.00287 2.63851 R2 2.79516 0.00219 0.00000 0.00654 0.00673 2.80189 R3 2.25021 0.00170 0.00000 0.00096 0.00096 2.25117 R4 2.63182 0.00166 0.00000 0.00453 0.00450 2.63632 R5 2.80011 -0.00070 0.00000 -0.00103 -0.00129 2.79882 R6 2.25102 0.00068 0.00000 0.00008 0.00008 2.25110 R7 2.59022 0.00240 0.00000 0.00745 0.00710 2.59732 R8 2.00861 -0.00013 0.00000 0.00068 0.00068 2.00929 R9 4.26507 0.00285 0.00000 0.01965 0.01963 4.28470 R10 2.00936 -0.00002 0.00000 0.00067 0.00067 2.01003 R11 4.25870 0.00232 0.00000 0.03250 0.03239 4.29108 R12 2.57704 0.00402 0.00000 0.01317 0.01329 2.59033 R13 2.64414 -0.00131 0.00000 -0.00365 -0.00343 2.64071 R14 2.02797 -0.00010 0.00000 -0.00002 -0.00002 2.02795 R15 2.02955 -0.00013 0.00000 -0.00026 -0.00026 2.02930 R16 2.87198 0.00002 0.00000 -0.00281 -0.00278 2.86920 R17 2.57472 0.00864 0.00000 0.02844 0.02854 2.60326 R18 2.03023 0.00003 0.00000 0.00003 0.00003 2.03026 R19 2.86291 0.00369 0.00000 0.01189 0.01186 2.87477 R20 2.02718 0.00060 0.00000 0.00116 0.00116 2.02834 R21 2.03757 0.00068 0.00000 0.00245 0.00245 2.04001 R22 2.05001 0.00015 0.00000 0.00028 0.00028 2.05029 R23 2.95395 -0.00180 0.00000 -0.00854 -0.00854 2.94541 R24 2.03998 -0.00131 0.00000 -0.00264 -0.00264 2.03734 R25 2.04946 0.00009 0.00000 0.00020 0.00020 2.04966 A1 1.86266 -0.00014 0.00000 -0.00002 -0.00064 1.86202 A2 2.12872 0.00071 0.00000 0.00546 0.00433 2.13306 A3 2.28801 -0.00027 0.00000 0.00116 0.00003 2.28805 A4 1.92418 0.00042 0.00000 0.00035 0.00052 1.92470 A5 1.86287 0.00000 0.00000 -0.00223 -0.00261 1.86025 A6 2.13099 0.00062 0.00000 0.00367 0.00380 2.13479 A7 2.28927 -0.00063 0.00000 -0.00161 -0.00148 2.28780 A8 1.88406 0.00047 0.00000 0.00331 0.00334 1.88740 A9 2.10493 -0.00141 0.00000 -0.01309 -0.01347 2.09145 A10 1.65320 0.00184 0.00000 0.02070 0.02082 1.67403 A11 2.21187 0.00043 0.00000 -0.00481 -0.00509 2.20679 A12 1.87919 -0.00138 0.00000 -0.01116 -0.01126 1.86793 A13 1.56607 0.00064 0.00000 0.02273 0.02289 1.58896 A14 1.88663 -0.00073 0.00000 -0.00439 -0.00417 1.88247 A15 2.08589 0.00037 0.00000 0.00384 0.00369 2.08958 A16 1.68441 0.00034 0.00000 -0.00574 -0.00561 1.67880 A17 2.21886 0.00007 0.00000 -0.01100 -0.01144 2.20741 A18 1.86820 0.00124 0.00000 0.01255 0.01239 1.88060 A19 1.56768 -0.00078 0.00000 0.01733 0.01747 1.58515 A20 2.08139 -0.00051 0.00000 -0.00275 -0.00421 2.07718 A21 2.09961 0.00036 0.00000 0.00007 -0.00002 2.09959 A22 2.08951 -0.00019 0.00000 -0.00603 -0.00598 2.08353 A23 1.63589 0.00027 0.00000 0.01049 0.01027 1.64616 A24 1.70143 0.00036 0.00000 0.01387 0.01376 1.71519 A25 1.73149 -0.00003 0.00000 -0.00321 -0.00295 1.72854 A26 2.09839 -0.00072 0.00000 -0.00018 -0.00007 2.09832 A27 2.08748 0.00003 0.00000 -0.00840 -0.00867 2.07881 A28 2.02551 0.00044 0.00000 0.00004 -0.00002 2.02549 A29 1.66713 -0.00121 0.00000 -0.02562 -0.02554 1.64159 A30 1.70952 -0.00018 0.00000 0.01017 0.00995 1.71947 A31 1.71163 0.00102 0.00000 -0.00005 0.00025 1.71188 A32 2.09652 0.00018 0.00000 -0.00038 0.00001 2.09653 A33 2.08720 -0.00069 0.00000 0.00458 0.00391 2.09111 A34 2.01933 0.00067 0.00000 0.00265 0.00271 2.02204 A35 2.06666 0.00003 0.00000 0.01289 0.01116 2.07782 A36 2.08472 -0.00063 0.00000 -0.00259 -0.00290 2.08182 A37 2.08823 0.00125 0.00000 0.00928 0.00907 2.09730 A38 1.95112 -0.00070 0.00000 -0.00171 -0.00174 1.94937 A39 1.84681 -0.00098 0.00000 -0.00701 -0.00687 1.83994 A40 1.96030 0.00209 0.00000 0.00745 0.00724 1.96755 A41 1.85003 0.00087 0.00000 0.00666 0.00663 1.85665 A42 1.94958 -0.00076 0.00000 0.00215 0.00227 1.95184 A43 1.89886 -0.00061 0.00000 -0.00844 -0.00844 1.89043 A44 1.96036 -0.00063 0.00000 0.00492 0.00464 1.96500 A45 1.93440 0.00146 0.00000 0.01385 0.01405 1.94845 A46 1.85326 0.00083 0.00000 -0.00080 -0.00078 1.85248 A47 1.96056 -0.00105 0.00000 -0.01129 -0.01126 1.94930 A48 1.90159 -0.00056 0.00000 -0.00886 -0.00881 1.89279 A49 1.84654 0.00007 0.00000 0.00202 0.00188 1.84843 D1 -0.08536 0.00062 0.00000 -0.02528 -0.02526 -0.11062 D2 3.13998 -0.00274 0.00000 -0.09812 -0.09832 3.04166 D3 0.04757 -0.00109 0.00000 0.00694 0.00692 0.05449 D4 2.77316 -0.00173 0.00000 -0.02066 -0.02085 2.75231 D5 -1.87821 -0.00239 0.00000 -0.00330 -0.00326 -1.88147 D6 3.09486 0.00276 0.00000 0.08924 0.08922 -3.09910 D7 -0.46273 0.00212 0.00000 0.06164 0.06146 -0.40128 D8 1.16908 0.00146 0.00000 0.07900 0.07904 1.24812 D9 0.08872 0.00006 0.00000 0.03272 0.03272 0.12144 D10 -3.06315 -0.00059 0.00000 0.01753 0.01746 -3.04569 D11 -0.05701 -0.00073 0.00000 -0.02781 -0.02781 -0.08482 D12 -2.80099 0.00028 0.00000 0.00613 0.00596 -2.79503 D13 1.86804 -0.00141 0.00000 -0.03130 -0.03123 1.83681 D14 3.09615 0.00000 0.00000 -0.01076 -0.01074 3.08540 D15 0.35217 0.00100 0.00000 0.02318 0.02302 0.37519 D16 -1.26198 -0.00069 0.00000 -0.01425 -0.01417 -1.27615 D17 0.00567 0.00112 0.00000 0.01267 0.01269 0.01836 D18 -2.67909 0.00175 0.00000 0.03822 0.03802 -2.64108 D19 1.80330 0.00172 0.00000 0.00961 0.00976 1.81306 D20 2.71839 -0.00050 0.00000 -0.02619 -0.02617 2.69221 D21 0.03362 0.00013 0.00000 -0.00064 -0.00085 0.03277 D22 -1.76717 0.00010 0.00000 -0.02925 -0.02911 -1.79628 D23 -1.76036 -0.00059 0.00000 -0.00744 -0.00746 -1.76782 D24 1.83806 0.00005 0.00000 0.01811 0.01787 1.85593 D25 0.03727 0.00001 0.00000 -0.01049 -0.01039 0.02688 D26 -2.96406 -0.00099 0.00000 -0.00531 -0.00470 -2.96876 D27 1.19848 -0.00087 0.00000 -0.00123 -0.00093 1.19756 D28 -0.85259 -0.00177 0.00000 -0.00633 -0.00615 -0.85873 D29 -1.03480 -0.00009 0.00000 0.00360 0.00412 -1.03068 D30 3.12774 0.00003 0.00000 0.00768 0.00789 3.13563 D31 1.07667 -0.00087 0.00000 0.00258 0.00267 1.07934 D32 1.21263 0.00029 0.00000 0.00482 0.00500 1.21763 D33 -0.90801 0.00041 0.00000 0.00890 0.00877 -0.89924 D34 -2.95908 -0.00049 0.00000 0.00380 0.00355 -2.95553 D35 2.92045 0.00075 0.00000 0.00411 0.00383 2.92428 D36 -1.24810 0.00013 0.00000 0.00810 0.00814 -1.23995 D37 0.81206 0.00067 0.00000 0.01091 0.01092 0.82298 D38 0.97929 0.00111 0.00000 0.00793 0.00746 0.98675 D39 3.09393 0.00049 0.00000 0.01193 0.01177 3.10570 D40 -1.12910 0.00103 0.00000 0.01473 0.01455 -1.11455 D41 -1.27358 0.00105 0.00000 0.00987 0.00946 -1.26412 D42 0.84106 0.00042 0.00000 0.01387 0.01377 0.85483 D43 2.90121 0.00096 0.00000 0.01667 0.01655 2.91776 D44 -1.24393 0.00185 0.00000 0.06868 0.06839 -1.17553 D45 -3.00494 0.00140 0.00000 0.04612 0.04602 -2.95892 D46 0.55018 0.00199 0.00000 0.06956 0.06930 0.61948 D47 1.72683 -0.00045 0.00000 0.00988 0.00963 1.73646 D48 -0.03418 -0.00090 0.00000 -0.01268 -0.01275 -0.04692 D49 -2.76225 -0.00031 0.00000 0.01076 0.01054 -2.75170 D50 0.11400 -0.00316 0.00000 -0.10547 -0.10552 0.00848 D51 2.94187 -0.00067 0.00000 -0.03533 -0.03537 2.90649 D52 -2.85776 -0.00093 0.00000 -0.04762 -0.04790 -2.90566 D53 -0.02990 0.00157 0.00000 0.02252 0.02225 -0.00765 D54 -1.07594 -0.00052 0.00000 -0.01575 -0.01575 -1.09169 D55 -3.08210 -0.00065 0.00000 -0.01878 -0.01882 -3.10092 D56 1.13161 -0.00044 0.00000 -0.00827 -0.00826 1.12335 D57 -2.81543 -0.00083 0.00000 -0.02399 -0.02379 -2.83922 D58 1.46160 -0.00096 0.00000 -0.02702 -0.02687 1.43474 D59 -0.60787 -0.00075 0.00000 -0.01650 -0.01631 -0.62418 D60 0.72297 -0.00001 0.00000 -0.00155 -0.00155 0.72141 D61 -1.28319 -0.00013 0.00000 -0.00458 -0.00463 -1.28782 D62 2.93052 0.00008 0.00000 0.00593 0.00593 2.93645 D63 1.10308 0.00281 0.00000 0.07525 0.07570 1.17878 D64 -1.72414 0.00066 0.00000 0.00714 0.00711 -1.71703 D65 2.89228 0.00190 0.00000 0.07137 0.07175 2.96404 D66 0.06506 -0.00025 0.00000 0.00326 0.00317 0.06823 D67 -0.68650 0.00250 0.00000 0.08972 0.08996 -0.59654 D68 2.76947 0.00035 0.00000 0.02161 0.02137 2.79084 D69 -1.21037 0.00049 0.00000 -0.00456 -0.00466 -1.21503 D70 0.99857 -0.00024 0.00000 -0.00478 -0.00481 0.99375 D71 2.99596 0.00101 0.00000 0.00397 0.00396 2.99992 D72 0.55385 -0.00049 0.00000 -0.03360 -0.03362 0.52023 D73 2.76279 -0.00123 0.00000 -0.03382 -0.03377 2.72901 D74 -1.52301 0.00002 0.00000 -0.02507 -0.02500 -1.54801 D75 -3.00628 -0.00002 0.00000 -0.01680 -0.01685 -3.02312 D76 -0.79734 -0.00075 0.00000 -0.01702 -0.01700 -0.81434 D77 1.20005 0.00050 0.00000 -0.00827 -0.00822 1.19183 D78 0.06849 -0.00080 0.00000 -0.00277 -0.00262 0.06587 D79 -2.12628 -0.00142 0.00000 -0.01630 -0.01618 -2.14246 D80 2.11678 -0.00052 0.00000 -0.00647 -0.00646 2.11032 D81 2.27687 -0.00069 0.00000 0.00263 0.00272 2.27959 D82 0.08210 -0.00130 0.00000 -0.01091 -0.01084 0.07126 D83 -1.95802 -0.00041 0.00000 -0.00108 -0.00112 -1.95915 D84 -1.97008 -0.00044 0.00000 0.00681 0.00692 -1.96315 D85 2.11834 -0.00105 0.00000 -0.00672 -0.00663 2.11171 D86 0.07822 -0.00016 0.00000 0.00311 0.00308 0.08130 Item Value Threshold Converged? Maximum Force 0.008644 0.000450 NO RMS Force 0.001339 0.000300 NO Maximum Displacement 0.109171 0.001800 NO RMS Displacement 0.023676 0.001200 NO Predicted change in Energy=-1.860288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588931 -1.108270 -0.294293 2 8 0 2.118936 0.051528 0.274427 3 6 0 1.565735 1.181747 -0.327926 4 6 0 0.495251 0.698676 -1.230304 5 6 0 0.517529 -0.675567 -1.223408 6 1 0 0.148152 1.320736 -2.019677 7 1 0 0.216885 -1.316836 -2.016981 8 8 0 1.936342 2.284858 -0.073313 9 8 0 1.986267 -2.194407 -0.008723 10 6 0 -2.166204 -0.722266 -0.676313 11 6 0 -1.218095 -1.389669 0.054850 12 6 0 -1.231719 1.341248 0.090915 13 6 0 -2.178622 0.674929 -0.655496 14 1 0 -2.747271 -1.242976 -1.413102 15 1 0 -1.080758 -2.446796 -0.074745 16 1 0 -1.119276 2.405266 -0.006489 17 1 0 -2.764111 1.205575 -1.381925 18 6 0 -0.780006 -0.819307 1.392028 19 1 0 0.154464 -1.247686 1.721635 20 1 0 -1.532502 -1.142138 2.103844 21 6 0 -0.737270 0.738741 1.397338 22 1 0 0.240010 1.109585 1.661407 23 1 0 -1.409935 1.097931 2.168660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396238 0.000000 3 C 2.290381 1.395082 0.000000 4 C 2.310261 2.306376 1.481074 0.000000 5 C 1.482697 2.310126 2.313058 1.374441 0.000000 6 H 3.309511 3.279907 2.211534 1.063271 2.180759 7 H 2.212163 3.277312 3.303819 2.181430 1.063659 8 O 3.418018 2.267603 1.191231 2.435436 3.478486 9 O 1.191268 2.267598 3.417184 3.476394 2.437114 10 C 3.794203 4.457027 4.204046 3.067462 2.739327 11 C 2.842618 3.641571 3.808990 2.991381 2.270743 12 C 3.755608 3.594989 2.833129 2.267366 2.975711 13 C 4.183864 4.440990 3.792674 2.735062 3.068483 14 H 4.480237 5.310693 5.065462 3.783831 3.319165 15 H 2.994510 4.074504 4.498260 3.703122 2.647867 16 H 4.445464 4.013105 2.968098 2.648938 3.694801 17 H 5.048346 5.283888 4.456349 3.302026 3.785892 18 C 2.922163 3.226647 3.530575 3.287427 2.923143 19 H 2.478124 2.764330 3.477719 3.552240 3.021989 20 H 3.936438 4.254950 4.573074 4.314732 3.935850 21 C 3.418227 3.145013 2.911464 2.902622 3.231578 22 H 3.250112 2.563896 2.391693 2.931891 3.403813 23 H 4.463929 4.139567 3.885174 3.916899 4.285620 6 7 8 9 10 6 H 0.000000 7 H 2.638469 0.000000 8 O 2.813448 4.439210 0.000000 9 O 4.447340 2.816726 4.480009 0.000000 10 C 3.366709 2.798217 5.122235 4.455994 0.000000 11 C 3.676491 2.521301 4.844486 3.304478 1.370743 12 C 2.521718 3.688779 3.309681 4.781863 2.391650 13 C 2.773433 3.399885 4.456876 5.098794 1.397405 14 H 3.914591 3.025945 6.014722 5.028307 1.073143 15 H 4.414439 2.594796 5.611724 3.078100 2.124636 16 H 2.614479 4.436378 3.058720 5.549900 3.365439 17 H 2.983499 3.956285 4.997157 6.000970 2.138213 18 C 4.132915 3.586456 4.377398 3.391941 2.491785 19 H 4.538088 3.739777 4.344629 2.691825 3.378123 20 H 5.088591 4.480186 5.340149 4.236972 2.882211 21 C 3.577524 4.097973 3.420745 4.242407 2.911429 22 H 3.688278 4.406654 2.695934 4.093300 3.822366 23 H 4.474309 5.098749 4.199145 5.207175 3.461059 11 12 13 14 15 11 C 0.000000 12 C 2.731189 0.000000 13 C 2.385324 1.377583 0.000000 14 H 2.124801 3.352190 2.139086 0.000000 15 H 1.073859 3.794668 3.359723 2.453089 0.000000 16 H 3.796717 1.074368 2.130139 4.235398 4.852695 17 H 3.345113 2.129763 1.073350 2.448808 4.228736 18 C 1.518314 2.562213 2.895034 3.452300 2.211468 19 H 2.163850 3.359067 3.845841 4.271611 2.488095 20 H 2.087701 3.210850 3.366476 3.722195 2.579235 21 C 2.561951 1.521261 2.509122 3.983199 3.525997 22 H 3.309587 2.164740 3.377388 4.889887 4.172109 23 H 3.270038 2.099521 2.957308 4.483005 4.207887 16 17 18 19 20 16 H 0.000000 17 H 2.456942 0.000000 18 C 3.531123 3.966312 0.000000 19 H 4.237085 4.916162 1.079529 0.000000 20 H 4.148293 4.379406 1.084966 1.732938 0.000000 21 C 2.212231 3.471357 1.558643 2.201420 2.160844 22 H 2.511638 4.277362 2.198551 2.359592 2.899622 23 H 2.554385 3.801583 2.162353 2.854662 2.244356 21 22 23 21 C 0.000000 22 H 1.078116 0.000000 23 H 1.084636 1.726199 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393866 1.178013 -0.210501 2 8 0 -1.964944 0.056529 0.394167 3 6 0 -1.483342 -1.110592 -0.199250 4 6 0 -0.414278 -0.697743 -1.137459 5 6 0 -0.369272 0.675818 -1.157283 6 1 0 -0.118504 -1.350730 -1.922744 7 1 0 -0.058334 1.286618 -1.970678 8 8 0 -1.900631 -2.189167 0.086370 9 8 0 -1.730192 2.287539 0.063281 10 6 0 2.326804 0.600333 -0.678337 11 6 0 1.431645 1.327143 0.062860 12 6 0 1.312898 -1.399982 0.152763 13 6 0 2.271551 -0.795147 -0.630113 14 1 0 2.913323 1.077974 -1.439579 15 1 0 1.342757 2.387161 -0.084222 16 1 0 1.146174 -2.458791 0.079328 17 1 0 2.811441 -1.367427 -1.360246 18 6 0 1.001006 0.804037 1.421605 19 1 0 0.097403 1.284015 1.765854 20 1 0 1.786535 1.102563 2.107882 21 6 0 0.882431 -0.749642 1.458898 22 1 0 -0.104620 -1.066885 1.754570 23 1 0 1.556506 -1.127147 2.220178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2006209 0.8992766 0.6857462 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.6247892669 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.000978 -0.003448 0.008086 Ang= 1.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603330917 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000597366 0.000374526 -0.001175935 2 8 0.000407771 -0.000420615 0.000211006 3 6 -0.001564318 -0.000021829 0.000588131 4 6 -0.000733384 -0.001764552 -0.000317707 5 6 0.000948572 0.001374564 0.000922278 6 1 0.000117522 0.000150005 -0.000021487 7 1 -0.001054070 -0.000270040 0.000813002 8 8 0.000541656 -0.000273601 -0.000323532 9 8 -0.000297763 0.000270856 0.000428951 10 6 0.000475395 -0.000149378 0.000400558 11 6 0.000005188 0.000770688 -0.001086111 12 6 -0.003720043 -0.004146120 -0.003213694 13 6 0.004402945 0.003436096 0.004487583 14 1 0.000889295 -0.000017688 -0.000650692 15 1 -0.000279989 -0.000016243 -0.000098380 16 1 0.000090282 -0.000411894 -0.000526008 17 1 0.000293078 0.000392685 0.000438147 18 6 -0.000565715 0.000281283 0.000188530 19 1 0.000383554 0.000166499 -0.000913552 20 1 0.000485285 -0.000204632 0.000517669 21 6 -0.001062978 0.000543722 -0.000218500 22 1 0.000160517 0.000054177 -0.000265748 23 1 -0.000520167 -0.000118509 -0.000184511 ------------------------------------------------------------------- Cartesian Forces: Max 0.004487583 RMS 0.001297124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006979178 RMS 0.000666701 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 13 14 15 16 17 18 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 --- -0.08459 0.00081 0.00472 0.00925 0.01199 Eigenvalues --- 0.01377 0.01664 0.02009 0.02161 0.02498 Eigenvalues --- 0.02745 0.02828 0.03205 0.03340 0.04251 Eigenvalues --- 0.04524 0.04817 0.05023 0.05398 0.06430 Eigenvalues --- 0.06922 0.07045 0.07390 0.07621 0.08428 Eigenvalues --- 0.08476 0.09291 0.09862 0.10583 0.10963 Eigenvalues --- 0.11481 0.12752 0.13140 0.14307 0.15497 Eigenvalues --- 0.15837 0.19914 0.21185 0.21924 0.24800 Eigenvalues --- 0.24986 0.25037 0.25755 0.28720 0.29555 Eigenvalues --- 0.30349 0.31865 0.34426 0.35634 0.35808 Eigenvalues --- 0.35825 0.35829 0.35891 0.36020 0.36031 Eigenvalues --- 0.36204 0.37074 0.37122 0.40782 0.57830 Eigenvalues --- 0.60235 1.10349 1.117561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 R17 1 0.53093 0.51135 0.27304 -0.19175 -0.17071 R12 D7 D20 D67 D15 1 -0.16370 0.14644 0.14485 0.12623 -0.12402 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07459 -0.00965 0.00119 -0.08459 2 R2 -0.00064 0.00645 -0.00046 0.00081 3 R3 -0.00010 -0.01144 -0.00038 0.00472 4 R4 0.07406 -0.00848 -0.00027 0.00925 5 R5 -0.00170 0.00185 0.00039 0.01199 6 R6 -0.00010 -0.01104 0.00002 0.01377 7 R7 -0.00345 -0.19175 0.00051 0.01664 8 R8 0.00097 -0.00355 0.00020 0.02009 9 R9 -0.39316 0.53093 -0.00068 0.02161 10 R10 0.00096 -0.00364 0.00045 0.02498 11 R11 -0.41344 0.51135 -0.00036 0.02745 12 R12 0.01301 -0.16370 -0.00018 0.02828 13 R13 -0.24337 0.27304 -0.00118 0.03205 14 R14 -0.00010 0.00211 -0.00045 0.03340 15 R15 0.00033 0.00164 -0.00013 0.04251 16 R16 -0.02547 -0.00862 -0.00034 0.04524 17 R17 0.01370 -0.17071 0.00006 0.04817 18 R18 0.00030 0.00096 -0.00044 0.05023 19 R19 -0.02313 -0.00086 0.00004 0.05398 20 R20 -0.00012 0.00212 -0.00094 0.06430 21 R21 0.00021 0.00063 0.00033 0.06922 22 R22 -0.00020 0.00020 -0.00048 0.07045 23 R23 -0.08629 0.01780 -0.00019 0.07390 24 R24 0.00028 -0.00136 0.00027 0.07621 25 R25 -0.00018 0.00059 -0.00004 0.08428 26 A1 -0.07441 0.00574 -0.00032 0.08476 27 A2 0.06450 -0.02510 -0.00010 0.09291 28 A3 0.00869 0.02004 -0.00026 0.09862 29 A4 0.04663 -0.04375 0.00008 0.10583 30 A5 -0.07631 0.00782 -0.00051 0.10963 31 A6 0.06475 -0.02747 0.00084 0.11481 32 A7 0.00869 0.02021 -0.00037 0.12752 33 A8 0.03784 0.01993 -0.00061 0.13140 34 A9 -0.14584 -0.00740 0.00104 0.14307 35 A10 0.04261 -0.03864 0.00014 0.15497 36 A11 0.06305 0.04530 -0.00084 0.15837 37 A12 0.04208 -0.00642 -0.00017 0.19914 38 A13 -0.00302 -0.07853 0.00045 0.21185 39 A14 0.03593 0.02055 -0.00022 0.21924 40 A15 -0.14315 0.00338 -0.00060 0.24800 41 A16 0.04960 -0.06362 -0.00041 0.24986 42 A17 0.06160 0.04168 -0.00063 0.25037 43 A18 0.02324 0.00476 -0.00053 0.25755 44 A19 0.00688 -0.07857 0.00373 0.28720 45 A20 0.05515 -0.00102 0.00007 0.29555 46 A21 -0.00850 0.00258 -0.00032 0.30349 47 A22 -0.04934 -0.00435 -0.00415 0.31865 48 A23 0.02438 -0.03513 -0.00469 0.34426 49 A24 0.03074 -0.03710 0.00036 0.35634 50 A25 0.02797 -0.04707 -0.00074 0.35808 51 A26 0.06799 0.01284 0.00006 0.35825 52 A27 -0.13027 0.03214 0.00004 0.35829 53 A28 0.02678 0.00562 0.00031 0.35891 54 A29 0.01504 -0.04569 0.00003 0.36020 55 A30 0.04738 -0.02883 -0.00063 0.36031 56 A31 0.02169 -0.05257 -0.00183 0.36204 57 A32 0.06936 0.00891 -0.00024 0.37074 58 A33 -0.13170 0.03660 -0.00088 0.37122 59 A34 0.02766 0.00620 -0.00066 0.40782 60 A35 0.05627 0.00200 -0.00042 0.57830 61 A36 -0.04967 -0.00296 -0.00067 0.60235 62 A37 -0.00919 0.00522 -0.00008 1.10349 63 A38 0.01819 0.00400 -0.00028 1.11756 64 A39 0.01650 -0.00958 0.000001000.00000 65 A40 0.02254 0.01925 0.000001000.00000 66 A41 -0.00128 0.00051 0.000001000.00000 67 A42 -0.04525 -0.00219 0.000001000.00000 68 A43 -0.00916 -0.01442 0.000001000.00000 69 A44 0.02566 0.01790 0.000001000.00000 70 A45 0.01837 0.00958 0.000001000.00000 71 A46 0.01384 -0.00849 0.000001000.00000 72 A47 -0.04656 -0.00327 0.000001000.00000 73 A48 -0.00992 -0.01402 0.000001000.00000 74 A49 -0.00068 -0.00439 0.000001000.00000 75 D1 -0.22761 0.08729 0.000001000.00000 76 D2 -0.12201 0.02798 0.000001000.00000 77 D3 0.13513 -0.06202 0.000001000.00000 78 D4 0.06750 0.08025 0.000001000.00000 79 D5 0.08233 -0.04749 0.000001000.00000 80 D6 0.01697 0.00416 0.000001000.00000 81 D7 -0.05066 0.14644 0.000001000.00000 82 D8 -0.03584 0.01870 0.000001000.00000 83 D9 0.22653 -0.07650 0.000001000.00000 84 D10 0.12190 -0.05559 0.000001000.00000 85 D11 -0.13367 0.03064 0.000001000.00000 86 D12 -0.06369 -0.10158 0.000001000.00000 87 D13 -0.06314 0.01337 0.000001000.00000 88 D14 -0.01729 0.00820 0.000001000.00000 89 D15 0.05269 -0.12402 0.000001000.00000 90 D16 0.05323 -0.00907 0.000001000.00000 91 D17 0.00022 0.01879 0.000001000.00000 92 D18 0.14127 -0.12272 0.000001000.00000 93 D19 0.07982 -0.04260 0.000001000.00000 94 D20 -0.14233 0.14485 0.000001000.00000 95 D21 -0.00128 0.00334 0.000001000.00000 96 D22 -0.06274 0.08346 0.000001000.00000 97 D23 -0.07904 0.05699 0.000001000.00000 98 D24 0.06201 -0.08452 0.000001000.00000 99 D25 0.00056 -0.00440 0.000001000.00000 100 D26 0.01413 -0.02283 0.000001000.00000 101 D27 -0.06856 -0.01698 0.000001000.00000 102 D28 -0.11395 -0.00366 0.000001000.00000 103 D29 0.07994 -0.01718 0.000001000.00000 104 D30 -0.00274 -0.01133 0.000001000.00000 105 D31 -0.04813 0.00199 0.000001000.00000 106 D32 0.15815 -0.00199 0.000001000.00000 107 D33 0.07547 0.00386 0.000001000.00000 108 D34 0.03007 0.01717 0.000001000.00000 109 D35 -0.01248 0.01468 0.000001000.00000 110 D36 0.06799 0.01367 0.000001000.00000 111 D37 0.11088 -0.00184 0.000001000.00000 112 D38 -0.07580 0.01588 0.000001000.00000 113 D39 0.00467 0.01488 0.000001000.00000 114 D40 0.04755 -0.00064 0.000001000.00000 115 D41 -0.15206 0.00256 0.000001000.00000 116 D42 -0.07159 0.00155 0.000001000.00000 117 D43 -0.02871 -0.01396 0.000001000.00000 118 D44 0.06169 -0.00841 0.000001000.00000 119 D45 -0.00315 0.05409 0.000001000.00000 120 D46 0.08193 -0.07723 0.000001000.00000 121 D47 0.04195 -0.02271 0.000001000.00000 122 D48 -0.02289 0.03979 0.000001000.00000 123 D49 0.06219 -0.09153 0.000001000.00000 124 D50 -0.00056 -0.03079 0.000001000.00000 125 D51 -0.01363 -0.01062 0.000001000.00000 126 D52 0.01371 -0.01754 0.000001000.00000 127 D53 0.00064 0.00262 0.000001000.00000 128 D54 -0.02151 0.00424 0.000001000.00000 129 D55 -0.03832 0.00712 0.000001000.00000 130 D56 -0.04953 0.02020 0.000001000.00000 131 D57 -0.03274 0.06505 0.000001000.00000 132 D58 -0.04955 0.06793 0.000001000.00000 133 D59 -0.06076 0.08101 0.000001000.00000 134 D60 0.03661 -0.06234 0.000001000.00000 135 D61 0.01981 -0.05946 0.000001000.00000 136 D62 0.00859 -0.04638 0.000001000.00000 137 D63 -0.07508 0.04442 0.000001000.00000 138 D64 -0.05623 0.02523 0.000001000.00000 139 D65 0.00346 -0.01547 0.000001000.00000 140 D66 0.02231 -0.03465 0.000001000.00000 141 D67 -0.08425 0.12623 0.000001000.00000 142 D68 -0.06540 0.10705 0.000001000.00000 143 D69 0.06673 -0.02069 0.000001000.00000 144 D70 0.03947 -0.00297 0.000001000.00000 145 D71 0.05584 -0.00821 0.000001000.00000 146 D72 0.06605 -0.09749 0.000001000.00000 147 D73 0.03879 -0.07976 0.000001000.00000 148 D74 0.05516 -0.08501 0.000001000.00000 149 D75 -0.00622 0.03862 0.000001000.00000 150 D76 -0.03348 0.05634 0.000001000.00000 151 D77 -0.01711 0.05110 0.000001000.00000 152 D78 -0.00047 0.00248 0.000001000.00000 153 D79 -0.00802 -0.02215 0.000001000.00000 154 D80 0.02534 -0.00641 0.000001000.00000 155 D81 0.00529 0.02178 0.000001000.00000 156 D82 -0.00226 -0.00284 0.000001000.00000 157 D83 0.03110 0.01289 0.000001000.00000 158 D84 -0.02792 0.01224 0.000001000.00000 159 D85 -0.03547 -0.01238 0.000001000.00000 160 D86 -0.00211 0.00336 0.000001000.00000 RFO step: Lambda0=1.686382980D-05 Lambda=-5.42744650D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02849486 RMS(Int)= 0.00057849 Iteration 2 RMS(Cart)= 0.00069273 RMS(Int)= 0.00013208 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00013208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63851 -0.00052 0.00000 0.00014 0.00009 2.63859 R2 2.80189 -0.00022 0.00000 -0.00333 -0.00332 2.79857 R3 2.25117 -0.00024 0.00000 -0.00018 -0.00018 2.25098 R4 2.63632 0.00002 0.00000 0.00024 0.00019 2.63651 R5 2.79882 -0.00020 0.00000 0.00099 0.00101 2.79984 R6 2.25110 -0.00015 0.00000 -0.00020 -0.00020 2.25090 R7 2.59732 -0.00177 0.00000 -0.00619 -0.00616 2.59116 R8 2.00929 0.00007 0.00000 0.00020 0.00020 2.00949 R9 4.28470 -0.00032 0.00000 -0.02199 -0.02199 4.26271 R10 2.01003 -0.00015 0.00000 -0.00074 -0.00074 2.00929 R11 4.29108 -0.00137 0.00000 -0.00977 -0.00978 4.28130 R12 2.59033 -0.00134 0.00000 -0.00367 -0.00368 2.58665 R13 2.64071 0.00034 0.00000 0.00067 0.00068 2.64139 R14 2.02795 -0.00003 0.00000 0.00003 0.00003 2.02798 R15 2.02930 -0.00001 0.00000 0.00025 0.00025 2.02955 R16 2.86920 -0.00041 0.00000 0.00094 0.00097 2.87017 R17 2.60326 -0.00698 0.00000 -0.01300 -0.01298 2.59028 R18 2.03026 -0.00035 0.00000 -0.00052 -0.00052 2.02974 R19 2.87477 -0.00114 0.00000 -0.00350 -0.00351 2.87125 R20 2.02834 -0.00026 0.00000 -0.00029 -0.00029 2.02805 R21 2.04001 -0.00001 0.00000 -0.00128 -0.00128 2.03873 R22 2.05029 0.00006 0.00000 -0.00031 -0.00031 2.04997 R23 2.94541 -0.00047 0.00000 -0.00180 -0.00178 2.94363 R24 2.03734 0.00010 0.00000 0.00142 0.00142 2.03876 R25 2.04966 0.00015 0.00000 0.00012 0.00012 2.04979 A1 1.86202 0.00015 0.00000 -0.00034 -0.00031 1.86171 A2 2.13306 -0.00028 0.00000 -0.00109 -0.00110 2.13195 A3 2.28805 0.00013 0.00000 0.00140 0.00138 2.28943 A4 1.92470 -0.00060 0.00000 -0.00150 -0.00153 1.92317 A5 1.86025 0.00024 0.00000 0.00076 0.00080 1.86105 A6 2.13479 -0.00042 0.00000 -0.00112 -0.00114 2.13364 A7 2.28780 0.00019 0.00000 0.00047 0.00044 2.28824 A8 1.88740 -0.00008 0.00000 -0.00122 -0.00130 1.88610 A9 2.09145 -0.00003 0.00000 -0.00425 -0.00428 2.08718 A10 1.67403 0.00021 0.00000 0.00747 0.00751 1.68153 A11 2.20679 0.00012 0.00000 0.00293 0.00303 2.20982 A12 1.86793 -0.00004 0.00000 0.00831 0.00817 1.87610 A13 1.58896 -0.00016 0.00000 -0.00941 -0.00937 1.57959 A14 1.88247 0.00031 0.00000 0.00318 0.00317 1.88564 A15 2.08958 -0.00008 0.00000 -0.00110 -0.00116 2.08842 A16 1.67880 0.00024 0.00000 0.00488 0.00491 1.68370 A17 2.20741 -0.00008 0.00000 0.00341 0.00342 2.21083 A18 1.88060 -0.00007 0.00000 -0.00703 -0.00715 1.87344 A19 1.58515 -0.00042 0.00000 -0.00836 -0.00828 1.57686 A20 2.07718 -0.00049 0.00000 0.00020 0.00002 2.07721 A21 2.09959 -0.00001 0.00000 -0.00250 -0.00243 2.09715 A22 2.08353 0.00044 0.00000 0.00060 0.00068 2.08422 A23 1.64616 -0.00044 0.00000 -0.00240 -0.00223 1.64393 A24 1.71519 -0.00025 0.00000 0.00001 0.00000 1.71519 A25 1.72854 0.00046 0.00000 -0.01158 -0.01174 1.71680 A26 2.09832 0.00033 0.00000 -0.00263 -0.00264 2.09567 A27 2.07881 -0.00031 0.00000 0.01047 0.01025 2.08906 A28 2.02549 0.00008 0.00000 -0.00193 -0.00180 2.02369 A29 1.64159 -0.00012 0.00000 0.00318 0.00336 1.64495 A30 1.71947 -0.00009 0.00000 -0.00792 -0.00794 1.71153 A31 1.71188 0.00020 0.00000 0.01519 0.01507 1.72695 A32 2.09653 -0.00045 0.00000 -0.00056 -0.00055 2.09598 A33 2.09111 0.00054 0.00000 -0.00580 -0.00611 2.08500 A34 2.02204 -0.00008 0.00000 0.00209 0.00232 2.02436 A35 2.07782 0.00093 0.00000 -0.00210 -0.00224 2.07558 A36 2.08182 0.00010 0.00000 0.00099 0.00105 2.08287 A37 2.09730 -0.00107 0.00000 -0.00120 -0.00115 2.09615 A38 1.94937 -0.00025 0.00000 -0.00501 -0.00481 1.94457 A39 1.83994 0.00057 0.00000 0.01056 0.01081 1.85075 A40 1.96755 -0.00063 0.00000 -0.00170 -0.00250 1.96505 A41 1.85665 -0.00005 0.00000 -0.00252 -0.00262 1.85404 A42 1.95184 0.00044 0.00000 -0.00353 -0.00331 1.94853 A43 1.89043 -0.00003 0.00000 0.00337 0.00356 1.89399 A44 1.96500 0.00001 0.00000 0.00075 -0.00006 1.96493 A45 1.94845 -0.00023 0.00000 -0.00194 -0.00163 1.94682 A46 1.85248 -0.00001 0.00000 -0.00364 -0.00345 1.84903 A47 1.94930 -0.00001 0.00000 -0.00047 -0.00025 1.94906 A48 1.89279 0.00005 0.00000 -0.00021 0.00004 1.89282 A49 1.84843 0.00021 0.00000 0.00573 0.00560 1.85403 D1 -0.11062 0.00004 0.00000 0.00279 0.00284 -0.10779 D2 3.04166 0.00036 0.00000 0.00537 0.00542 3.04707 D3 0.05449 0.00013 0.00000 0.00399 0.00397 0.05847 D4 2.75231 0.00039 0.00000 0.01597 0.01597 2.76828 D5 -1.88147 0.00004 0.00000 0.00892 0.00902 -1.87246 D6 -3.09910 -0.00023 0.00000 0.00108 0.00105 -3.09805 D7 -0.40128 0.00003 0.00000 0.01306 0.01304 -0.38823 D8 1.24812 -0.00033 0.00000 0.00601 0.00609 1.25421 D9 0.12144 -0.00014 0.00000 -0.00789 -0.00792 0.11351 D10 -3.04569 0.00026 0.00000 -0.00403 -0.00409 -3.04979 D11 -0.08482 0.00017 0.00000 0.01025 0.01027 -0.07455 D12 -2.79503 0.00012 0.00000 0.01458 0.01453 -2.78050 D13 1.83681 0.00019 0.00000 0.02181 0.02170 1.85851 D14 3.08540 -0.00026 0.00000 0.00595 0.00600 3.09141 D15 0.37519 -0.00031 0.00000 0.01028 0.01026 0.38545 D16 -1.27615 -0.00024 0.00000 0.01751 0.01743 -1.25872 D17 0.01836 -0.00018 0.00000 -0.00864 -0.00864 0.00972 D18 -2.64108 -0.00048 0.00000 -0.02018 -0.02022 -2.66129 D19 1.81306 0.00019 0.00000 -0.00471 -0.00476 1.80830 D20 2.69221 -0.00018 0.00000 -0.01572 -0.01572 2.67650 D21 0.03277 -0.00048 0.00000 -0.02726 -0.02729 0.00548 D22 -1.79628 0.00019 0.00000 -0.01179 -0.01183 -1.80811 D23 -1.76782 -0.00036 0.00000 -0.01988 -0.01987 -1.78769 D24 1.85593 -0.00066 0.00000 -0.03142 -0.03144 1.82448 D25 0.02688 0.00000 0.00000 -0.01595 -0.01599 0.01089 D26 -2.96876 -0.00040 0.00000 0.00828 0.00825 -2.96050 D27 1.19756 0.00011 0.00000 0.00954 0.00947 1.20703 D28 -0.85873 0.00016 0.00000 0.00555 0.00533 -0.85340 D29 -1.03068 -0.00042 0.00000 0.01162 0.01160 -1.01909 D30 3.13563 0.00008 0.00000 0.01288 0.01281 -3.13474 D31 1.07934 0.00014 0.00000 0.00889 0.00868 1.08802 D32 1.21763 -0.00037 0.00000 0.01320 0.01322 1.23085 D33 -0.89924 0.00014 0.00000 0.01445 0.01444 -0.88480 D34 -2.95553 0.00019 0.00000 0.01047 0.01030 -2.94523 D35 2.92428 -0.00022 0.00000 0.01709 0.01710 2.94138 D36 -1.23995 -0.00003 0.00000 0.01388 0.01391 -1.22604 D37 0.82298 0.00011 0.00000 0.00896 0.00914 0.83213 D38 0.98675 -0.00063 0.00000 0.01347 0.01354 1.00029 D39 3.10570 -0.00043 0.00000 0.01025 0.01035 3.11605 D40 -1.11455 -0.00030 0.00000 0.00534 0.00558 -1.10897 D41 -1.26412 -0.00034 0.00000 0.01525 0.01519 -1.24893 D42 0.85483 -0.00015 0.00000 0.01204 0.01200 0.86683 D43 2.91776 -0.00001 0.00000 0.00713 0.00724 2.92500 D44 -1.17553 -0.00042 0.00000 -0.00152 -0.00151 -1.17704 D45 -2.95892 0.00009 0.00000 0.00046 0.00038 -2.95855 D46 0.61948 -0.00020 0.00000 -0.01426 -0.01445 0.60503 D47 1.73646 -0.00067 0.00000 -0.00984 -0.00977 1.72670 D48 -0.04692 -0.00017 0.00000 -0.00785 -0.00788 -0.05480 D49 -2.75170 -0.00046 0.00000 -0.02257 -0.02271 -2.77441 D50 0.00848 0.00020 0.00000 -0.00208 -0.00211 0.00637 D51 2.90649 -0.00015 0.00000 -0.01277 -0.01273 2.89377 D52 -2.90566 0.00051 0.00000 0.00657 0.00650 -2.89916 D53 -0.00765 0.00016 0.00000 -0.00412 -0.00412 -0.01176 D54 -1.09169 0.00028 0.00000 0.05883 0.05886 -1.03283 D55 -3.10092 0.00014 0.00000 0.05826 0.05820 -3.04272 D56 1.12335 0.00016 0.00000 0.04854 0.04848 1.17183 D57 -2.83922 0.00061 0.00000 0.06579 0.06590 -2.77332 D58 1.43474 0.00047 0.00000 0.06522 0.06524 1.49998 D59 -0.62418 0.00049 0.00000 0.05549 0.05552 -0.56866 D60 0.72141 0.00026 0.00000 0.05201 0.05204 0.77345 D61 -1.28782 0.00013 0.00000 0.05144 0.05137 -1.23644 D62 2.93645 0.00014 0.00000 0.04171 0.04166 2.97811 D63 1.17878 -0.00009 0.00000 -0.00235 -0.00233 1.17645 D64 -1.71703 0.00009 0.00000 0.00812 0.00806 -1.70897 D65 2.96404 -0.00036 0.00000 -0.00982 -0.00970 2.95433 D66 0.06823 -0.00019 0.00000 0.00066 0.00068 0.06891 D67 -0.59654 -0.00036 0.00000 -0.02090 -0.02071 -0.61726 D68 2.79084 -0.00018 0.00000 -0.01042 -0.01033 2.78051 D69 -1.21503 0.00015 0.00000 0.04925 0.04932 -1.16571 D70 0.99375 -0.00004 0.00000 0.04764 0.04762 1.04138 D71 2.99992 0.00009 0.00000 0.05138 0.05148 3.05140 D72 0.52023 0.00026 0.00000 0.06078 0.06083 0.58106 D73 2.72901 0.00007 0.00000 0.05918 0.05913 2.78814 D74 -1.54801 0.00020 0.00000 0.06292 0.06299 -1.48502 D75 -3.02312 0.00017 0.00000 0.04965 0.04970 -2.97342 D76 -0.81434 -0.00002 0.00000 0.04804 0.04800 -0.76634 D77 1.19183 0.00011 0.00000 0.05179 0.05186 1.24369 D78 0.06587 0.00003 0.00000 -0.07229 -0.07221 -0.00635 D79 -2.14246 0.00034 0.00000 -0.06989 -0.06977 -2.21223 D80 2.11032 0.00006 0.00000 -0.07647 -0.07648 2.03384 D81 2.27959 -0.00046 0.00000 -0.08338 -0.08341 2.19618 D82 0.07126 -0.00014 0.00000 -0.08099 -0.08097 -0.00971 D83 -1.95915 -0.00043 0.00000 -0.08756 -0.08768 -2.04682 D84 -1.96315 -0.00029 0.00000 -0.08641 -0.08632 -2.04947 D85 2.11171 0.00003 0.00000 -0.08401 -0.08388 2.02783 D86 0.08130 -0.00025 0.00000 -0.09058 -0.09058 -0.00928 Item Value Threshold Converged? Maximum Force 0.006979 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.141417 0.001800 NO RMS Displacement 0.028497 0.001200 NO Predicted change in Energy=-2.969455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.587855 -1.126953 -0.311043 2 8 0 2.126904 0.024054 0.267072 3 6 0 1.567376 1.162233 -0.314318 4 6 0 0.492406 0.691550 -1.218789 5 6 0 0.510152 -0.679511 -1.222932 6 1 0 0.151809 1.323777 -2.003040 7 1 0 0.190575 -1.316326 -2.012157 8 8 0 1.940081 2.261378 -0.046449 9 8 0 1.983751 -2.217309 -0.040346 10 6 0 -2.164658 -0.717109 -0.671953 11 6 0 -1.218993 -1.381083 0.061845 12 6 0 -1.231218 1.343412 0.082176 13 6 0 -2.174456 0.680565 -0.659307 14 1 0 -2.740350 -1.241590 -1.410308 15 1 0 -1.085494 -2.439310 -0.063823 16 1 0 -1.109070 2.404972 -0.026669 17 1 0 -2.749313 1.209087 -1.395487 18 6 0 -0.755846 -0.805770 1.389005 19 1 0 0.207508 -1.198967 1.674071 20 1 0 -1.460819 -1.162107 2.132528 21 6 0 -0.767526 0.751830 1.402631 22 1 0 0.186827 1.154807 1.703915 23 1 0 -1.484770 1.083270 2.145790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396283 0.000000 3 C 2.289280 1.395183 0.000000 4 C 2.308888 2.307577 1.481610 0.000000 5 C 1.480942 2.308463 2.309831 1.371182 0.000000 6 H 3.306230 3.277756 2.209458 1.063375 2.179482 7 H 2.209534 3.277327 3.304768 2.179932 1.063269 8 O 3.416849 2.266896 1.191127 2.436083 3.475289 9 O 1.191170 2.266871 3.416099 3.474809 2.436150 10 C 3.792042 4.455176 4.193794 3.056688 2.731227 11 C 2.842890 3.634770 3.791280 2.977368 2.265568 12 C 3.768885 3.612737 2.832342 2.255728 2.971176 13 C 4.188483 4.448694 3.788447 2.724939 3.061796 14 H 4.467089 5.301473 5.053322 3.771528 3.304059 15 H 2.988343 4.061668 4.480131 3.691341 2.643201 16 H 4.452951 4.028223 2.964879 2.630911 3.683335 17 H 5.044217 5.286388 4.450273 3.287524 3.771033 18 C 2.913118 3.202747 3.488797 3.255870 2.905323 19 H 2.418930 2.675725 3.373158 3.467544 2.958725 20 H 3.907261 4.214102 4.534267 4.299123 3.921318 21 C 3.466169 3.193255 2.927134 2.909107 3.251888 22 H 3.351024 2.665899 2.445248 2.974925 3.469249 23 H 4.512443 4.206627 3.920964 3.922124 4.293646 6 7 8 9 10 6 H 0.000000 7 H 2.640404 0.000000 8 O 2.811629 4.441255 0.000000 9 O 4.443812 2.813412 4.478903 0.000000 10 C 3.361998 2.775308 5.109943 4.456324 0.000000 11 C 3.668667 2.508498 4.822758 3.311689 1.368796 12 C 2.502253 3.671775 3.303989 4.798934 2.384484 13 C 2.762399 3.378039 4.450166 5.106023 1.397765 14 H 3.911141 2.993013 6.003110 5.014574 1.073159 15 H 4.410477 2.585624 5.590248 3.077352 2.121413 16 H 2.581635 4.413536 3.052595 5.561583 3.358280 17 H 2.966275 3.924403 4.991757 5.998207 2.139054 18 C 4.106674 3.567111 4.328504 3.397187 2.498031 19 H 4.459651 3.688135 4.235089 2.670447 3.370933 20 H 5.087545 4.464224 5.294743 4.207124 2.925496 21 C 3.573638 4.105606 3.421944 4.297382 2.900630 22 H 3.710969 4.462701 2.713332 4.200303 3.831227 23 H 4.466433 5.084621 4.233610 5.263426 3.412226 11 12 13 14 15 11 C 0.000000 12 C 2.724598 0.000000 13 C 2.383980 1.370716 0.000000 14 H 2.121608 3.344731 2.139841 0.000000 15 H 1.073992 3.788342 3.357686 2.446651 0.000000 16 H 3.788684 1.074094 2.123407 4.227641 4.844482 17 H 3.342854 2.122768 1.073199 2.450738 4.225213 18 C 1.518829 2.559836 2.901246 3.458952 2.210843 19 H 2.160404 3.326823 3.827669 4.266741 2.496113 20 H 2.096225 3.245656 3.420389 3.767653 2.568282 21 C 2.559462 1.519401 2.497222 3.972201 3.526324 22 H 3.332185 2.162513 3.374223 4.899946 4.202543 23 H 3.238287 2.095344 2.916575 4.430270 4.177365 16 17 18 19 20 16 H 0.000000 17 H 2.448306 0.000000 18 C 3.526722 3.973280 0.000000 19 H 4.196936 4.895274 1.078850 0.000000 20 H 4.184485 4.441809 1.084799 1.730565 0.000000 21 C 2.211884 3.459194 1.557704 2.197722 2.162536 22 H 2.497436 4.269679 2.198104 2.354054 2.875158 23 H 2.570530 3.762385 2.161603 2.880092 2.245544 21 22 23 21 C 0.000000 22 H 1.078866 0.000000 23 H 1.084701 1.730493 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427433 1.152440 -0.206703 2 8 0 -1.972961 0.013621 0.389198 3 6 0 -1.450769 -1.136718 -0.202893 4 6 0 -0.391186 -0.689296 -1.136846 5 6 0 -0.382847 0.681835 -1.145086 6 1 0 -0.083486 -1.330153 -1.927662 7 1 0 -0.072052 1.310172 -1.944548 8 8 0 -1.837217 -2.227751 0.078330 9 8 0 -1.795171 2.250948 0.070666 10 6 0 2.305769 0.669684 -0.664674 11 6 0 1.392599 1.353744 0.091492 12 6 0 1.353321 -1.370415 0.120566 13 6 0 2.289202 -0.727878 -0.647636 14 1 0 2.871737 1.180940 -1.419636 15 1 0 1.276072 2.413977 -0.034149 16 1 0 1.208100 -2.429741 0.018501 17 1 0 2.834284 -1.269407 -1.396896 18 6 0 0.953643 0.791173 1.432266 19 1 0 0.005811 1.203577 1.741224 20 1 0 1.684619 1.136024 2.155827 21 6 0 0.935929 -0.766320 1.450766 22 1 0 -0.017685 -1.150066 1.778351 23 1 0 1.666025 -1.109354 2.175932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025552 0.9000264 0.6860870 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1799595181 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 -0.006446 -0.000082 -0.012954 Ang= -1.66 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603558107 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001219386 0.000354562 -0.000439332 2 8 -0.000349580 -0.000207266 0.000195558 3 6 -0.000554593 -0.000179577 0.001080537 4 6 0.000108756 0.001950504 -0.000507377 5 6 -0.000161477 -0.001886837 0.000020960 6 1 0.000088036 -0.000148038 -0.000133243 7 1 -0.000332570 -0.000004075 0.000070116 8 8 0.000132355 0.000034472 -0.000263737 9 8 -0.000258697 -0.000029707 0.000047674 10 6 -0.001453189 0.000409128 0.000431785 11 6 0.000880044 -0.000627870 0.000451426 12 6 -0.000590073 0.000125364 0.000204125 13 6 0.000961060 0.000137001 -0.000422396 14 1 0.000394085 0.000055867 -0.000285194 15 1 -0.000025029 0.000007037 -0.000012123 16 1 -0.000108070 -0.000071193 0.000031490 17 1 -0.000098002 0.000065827 0.000157801 18 6 0.000089843 -0.000310777 0.000017920 19 1 -0.000013886 -0.000256382 -0.000007060 20 1 -0.000045254 -0.000066899 -0.000081336 21 6 -0.000224264 0.000388140 -0.000158331 22 1 0.000358395 0.000064297 -0.000366745 23 1 -0.000017276 0.000196421 -0.000032517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001950504 RMS 0.000509004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001318877 RMS 0.000200245 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 13 14 15 16 17 18 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07297 0.00061 0.00599 0.01106 0.01167 Eigenvalues --- 0.01376 0.01659 0.01869 0.02133 0.02402 Eigenvalues --- 0.02707 0.02788 0.03190 0.03351 0.04300 Eigenvalues --- 0.04583 0.04799 0.05129 0.05410 0.06318 Eigenvalues --- 0.06932 0.07075 0.07395 0.07612 0.08380 Eigenvalues --- 0.08472 0.09254 0.09919 0.10572 0.10937 Eigenvalues --- 0.11446 0.12894 0.13190 0.14260 0.15465 Eigenvalues --- 0.15812 0.19917 0.21218 0.21947 0.24820 Eigenvalues --- 0.24986 0.25044 0.25790 0.28765 0.29557 Eigenvalues --- 0.30359 0.32100 0.34529 0.35643 0.35815 Eigenvalues --- 0.35825 0.35829 0.35892 0.36020 0.36032 Eigenvalues --- 0.36245 0.37075 0.37126 0.41170 0.57830 Eigenvalues --- 0.60328 1.10349 1.117651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 R17 1 0.52316 0.50983 0.25811 -0.17918 -0.16658 D67 D20 R12 D18 D7 1 0.14937 0.14891 -0.14596 -0.14006 0.13903 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07389 -0.01030 -0.00025 -0.07297 2 R2 -0.00069 0.00921 -0.00009 0.00061 3 R3 -0.00011 -0.01094 0.00036 0.00599 4 R4 0.07386 -0.00801 -0.00016 0.01106 5 R5 -0.00122 0.00270 0.00016 0.01167 6 R6 -0.00010 -0.01036 -0.00001 0.01376 7 R7 -0.00238 -0.17918 0.00018 0.01659 8 R8 0.00103 -0.00411 -0.00020 0.01869 9 R9 -0.39443 0.52316 -0.00021 0.02133 10 R10 0.00104 -0.00286 -0.00006 0.02402 11 R11 -0.41400 0.50983 -0.00016 0.02707 12 R12 0.01406 -0.14596 -0.00030 0.02788 13 R13 -0.24293 0.25811 0.00034 0.03190 14 R14 -0.00011 0.00202 -0.00010 0.03351 15 R15 0.00034 0.00129 -0.00041 0.04300 16 R16 -0.02434 -0.00949 0.00037 0.04583 17 R17 0.01409 -0.16658 -0.00002 0.04799 18 R18 0.00034 0.00011 -0.00056 0.05129 19 R19 -0.02372 -0.00087 0.00019 0.05410 20 R20 -0.00011 0.00207 0.00009 0.06318 21 R21 0.00026 0.00126 -0.00007 0.06932 22 R22 -0.00020 -0.00005 -0.00023 0.07075 23 R23 -0.08591 0.02184 -0.00009 0.07395 24 R24 0.00026 0.00026 -0.00011 0.07612 25 R25 -0.00019 0.00078 -0.00003 0.08380 26 A1 -0.07419 0.00606 0.00013 0.08472 27 A2 0.06426 -0.02190 -0.00012 0.09254 28 A3 0.00844 0.01648 -0.00043 0.09919 29 A4 0.04710 -0.04038 -0.00001 0.10572 30 A5 -0.07512 0.00790 0.00032 0.10937 31 A6 0.06429 -0.02496 -0.00022 0.11446 32 A7 0.00839 0.01742 -0.00065 0.12894 33 A8 0.03705 0.01890 0.00015 0.13190 34 A9 -0.14522 0.00045 0.00025 0.14260 35 A10 0.04276 -0.04405 0.00009 0.15465 36 A11 0.06239 0.04300 -0.00002 0.15812 37 A12 0.04128 -0.00520 -0.00025 0.19917 38 A13 -0.00228 -0.08177 0.00046 0.21218 39 A14 0.03631 0.01843 0.00056 0.21947 40 A15 -0.14271 0.00867 0.00031 0.24820 41 A16 0.04925 -0.06024 -0.00002 0.24986 42 A17 0.06129 0.04054 0.00018 0.25044 43 A18 0.02401 0.00233 -0.00044 0.25790 44 A19 0.00835 -0.08573 0.00098 0.28765 45 A20 0.05530 0.00092 0.00005 0.29557 46 A21 -0.00845 0.00313 0.00017 0.30359 47 A22 -0.04935 -0.00816 0.00001 0.32100 48 A23 0.02423 -0.03057 0.00046 0.34529 49 A24 0.03112 -0.03842 0.00021 0.35643 50 A25 0.02879 -0.05046 0.00010 0.35815 51 A26 0.06832 0.01350 -0.00005 0.35825 52 A27 -0.13043 0.02831 0.00008 0.35829 53 A28 0.02726 0.00698 -0.00006 0.35892 54 A29 0.01620 -0.05029 0.00006 0.36020 55 A30 0.04785 -0.02748 -0.00005 0.36032 56 A31 0.02130 -0.05755 0.00039 0.36245 57 A32 0.06869 0.01016 0.00001 0.37075 58 A33 -0.13148 0.04170 0.00005 0.37126 59 A34 0.02712 0.00470 0.00117 0.41170 60 A35 0.05549 0.00432 -0.00015 0.57830 61 A36 -0.04894 -0.00151 0.00066 0.60328 62 A37 -0.00914 0.00961 -0.00004 1.10349 63 A38 0.01875 -0.00029 0.00001 1.11765 64 A39 0.01479 -0.00536 0.000001000.00000 65 A40 0.02341 0.01472 0.000001000.00000 66 A41 -0.00101 -0.00033 0.000001000.00000 67 A42 -0.04558 -0.00023 0.000001000.00000 68 A43 -0.00934 -0.01012 0.000001000.00000 69 A44 0.02411 0.02317 0.000001000.00000 70 A45 0.01780 0.00365 0.000001000.00000 71 A46 0.01536 -0.00865 0.000001000.00000 72 A47 -0.04547 -0.00832 0.000001000.00000 73 A48 -0.00980 -0.00967 0.000001000.00000 74 A49 -0.00095 -0.00228 0.000001000.00000 75 D1 -0.22651 0.09194 0.000001000.00000 76 D2 -0.12193 0.04690 0.000001000.00000 77 D3 0.13449 -0.06082 0.000001000.00000 78 D4 0.06431 0.08878 0.000001000.00000 79 D5 0.08047 -0.04430 0.000001000.00000 80 D6 0.01734 -0.01058 0.000001000.00000 81 D7 -0.05284 0.13903 0.000001000.00000 82 D8 -0.03668 0.00595 0.000001000.00000 83 D9 0.22603 -0.08478 0.000001000.00000 84 D10 0.12122 -0.06894 0.000001000.00000 85 D11 -0.13391 0.04044 0.000001000.00000 86 D12 -0.06386 -0.09804 0.000001000.00000 87 D13 -0.06365 0.02219 0.000001000.00000 88 D14 -0.01707 0.02342 0.000001000.00000 89 D15 0.05298 -0.11507 0.000001000.00000 90 D16 0.05319 0.00517 0.000001000.00000 91 D17 0.00020 0.01226 0.000001000.00000 92 D18 0.14223 -0.14006 0.000001000.00000 93 D19 0.07970 -0.04719 0.000001000.00000 94 D20 -0.14337 0.14891 0.000001000.00000 95 D21 -0.00135 -0.00341 0.000001000.00000 96 D22 -0.06388 0.08946 0.000001000.00000 97 D23 -0.07948 0.05639 0.000001000.00000 98 D24 0.06255 -0.09593 0.000001000.00000 99 D25 0.00002 -0.00306 0.000001000.00000 100 D26 0.01307 -0.02183 0.000001000.00000 101 D27 -0.06899 -0.01690 0.000001000.00000 102 D28 -0.11459 -0.00075 0.000001000.00000 103 D29 0.07922 -0.01955 0.000001000.00000 104 D30 -0.00285 -0.01462 0.000001000.00000 105 D31 -0.04845 0.00153 0.000001000.00000 106 D32 0.15672 -0.00813 0.000001000.00000 107 D33 0.07466 -0.00319 0.000001000.00000 108 D34 0.02906 0.01296 0.000001000.00000 109 D35 -0.01292 0.00697 0.000001000.00000 110 D36 0.06774 0.00758 0.000001000.00000 111 D37 0.11063 -0.00675 0.000001000.00000 112 D38 -0.07647 0.00942 0.000001000.00000 113 D39 0.00419 0.01003 0.000001000.00000 114 D40 0.04709 -0.00430 0.000001000.00000 115 D41 -0.15223 -0.00014 0.000001000.00000 116 D42 -0.07157 0.00047 0.000001000.00000 117 D43 -0.02868 -0.01386 0.000001000.00000 118 D44 0.06125 0.00802 0.000001000.00000 119 D45 -0.00355 0.06897 0.000001000.00000 120 D46 0.08366 -0.06363 0.000001000.00000 121 D47 0.04270 -0.01261 0.000001000.00000 122 D48 -0.02210 0.04834 0.000001000.00000 123 D49 0.06511 -0.08426 0.000001000.00000 124 D50 0.00084 -0.05530 0.000001000.00000 125 D51 -0.01178 0.00029 0.000001000.00000 126 D52 0.01374 -0.03638 0.000001000.00000 127 D53 0.00111 0.01922 0.000001000.00000 128 D54 -0.02290 0.01008 0.000001000.00000 129 D55 -0.03952 0.01367 0.000001000.00000 130 D56 -0.05043 0.02121 0.000001000.00000 131 D57 -0.03661 0.06954 0.000001000.00000 132 D58 -0.05323 0.07313 0.000001000.00000 133 D59 -0.06414 0.08067 0.000001000.00000 134 D60 0.03542 -0.05904 0.000001000.00000 135 D61 0.01881 -0.05545 0.000001000.00000 136 D62 0.00790 -0.04791 0.000001000.00000 137 D63 -0.07590 0.06077 0.000001000.00000 138 D64 -0.05736 0.00641 0.000001000.00000 139 D65 0.00363 0.00000 0.000001000.00000 140 D66 0.02218 -0.05437 0.000001000.00000 141 D67 -0.08356 0.14937 0.000001000.00000 142 D68 -0.06502 0.09500 0.000001000.00000 143 D69 0.06589 -0.02490 0.000001000.00000 144 D70 0.03836 -0.01465 0.000001000.00000 145 D71 0.05491 -0.02046 0.000001000.00000 146 D72 0.06356 -0.10790 0.000001000.00000 147 D73 0.03603 -0.09765 0.000001000.00000 148 D74 0.05259 -0.10346 0.000001000.00000 149 D75 -0.00808 0.03635 0.000001000.00000 150 D76 -0.03561 0.04661 0.000001000.00000 151 D77 -0.01906 0.04080 0.000001000.00000 152 D78 -0.00046 0.00347 0.000001000.00000 153 D79 -0.00691 -0.01325 0.000001000.00000 154 D80 0.02633 0.00023 0.000001000.00000 155 D81 0.00666 0.01461 0.000001000.00000 156 D82 0.00021 -0.00211 0.000001000.00000 157 D83 0.03345 0.01137 0.000001000.00000 158 D84 -0.02651 0.00787 0.000001000.00000 159 D85 -0.03296 -0.00885 0.000001000.00000 160 D86 0.00028 0.00463 0.000001000.00000 RFO step: Lambda0=8.571842960D-07 Lambda=-8.74279502D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01814344 RMS(Int)= 0.00012397 Iteration 2 RMS(Cart)= 0.00016563 RMS(Int)= 0.00003613 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63859 -0.00003 0.00000 0.00001 0.00005 2.63864 R2 2.79857 0.00020 0.00000 0.00105 0.00101 2.79959 R3 2.25098 -0.00005 0.00000 -0.00013 -0.00013 2.25085 R4 2.63651 0.00019 0.00000 0.00064 0.00069 2.63721 R5 2.79984 0.00009 0.00000 0.00174 0.00173 2.80157 R6 2.25090 0.00001 0.00000 -0.00008 -0.00008 2.25082 R7 2.59116 0.00132 0.00000 0.00396 0.00388 2.59504 R8 2.00949 -0.00002 0.00000 0.00016 0.00016 2.00965 R9 4.26271 -0.00015 0.00000 0.01089 0.01089 4.27360 R10 2.00929 0.00005 0.00000 0.00035 0.00035 2.00964 R11 4.28130 -0.00008 0.00000 0.00980 0.00980 4.29110 R12 2.58665 0.00094 0.00000 0.00460 0.00461 2.59126 R13 2.64139 0.00031 0.00000 0.00051 0.00056 2.64195 R14 2.02798 -0.00004 0.00000 0.00006 0.00006 2.02803 R15 2.02955 -0.00001 0.00000 0.00002 0.00002 2.02957 R16 2.87017 -0.00016 0.00000 0.00122 0.00120 2.87137 R17 2.59028 -0.00031 0.00000 0.00088 0.00091 2.59118 R18 2.02974 -0.00009 0.00000 -0.00032 -0.00032 2.02943 R19 2.87125 -0.00030 0.00000 -0.00112 -0.00112 2.87013 R20 2.02805 -0.00002 0.00000 0.00004 0.00004 2.02809 R21 2.03873 0.00008 0.00000 0.00010 0.00010 2.03884 R22 2.04997 0.00000 0.00000 -0.00017 -0.00017 2.04980 R23 2.94363 0.00069 0.00000 0.00305 0.00303 2.94666 R24 2.03876 0.00024 0.00000 0.00086 0.00086 2.03962 R25 2.04979 0.00005 0.00000 0.00017 0.00017 2.04996 A1 1.86171 0.00002 0.00000 -0.00009 -0.00021 1.86150 A2 2.13195 0.00016 0.00000 0.00091 0.00095 2.13291 A3 2.28943 -0.00019 0.00000 -0.00093 -0.00088 2.28855 A4 1.92317 0.00026 0.00000 -0.00043 -0.00045 1.92271 A5 1.86105 0.00004 0.00000 0.00145 0.00137 1.86242 A6 2.13364 0.00008 0.00000 0.00006 0.00007 2.13371 A7 2.28824 -0.00012 0.00000 -0.00125 -0.00124 2.28700 A8 1.88610 -0.00018 0.00000 -0.00181 -0.00186 1.88424 A9 2.08718 0.00028 0.00000 0.00298 0.00300 2.09018 A10 1.68153 -0.00017 0.00000 -0.00143 -0.00133 1.68020 A11 2.20982 -0.00003 0.00000 -0.00170 -0.00168 2.20814 A12 1.87610 0.00003 0.00000 0.00204 0.00192 1.87802 A13 1.57959 0.00002 0.00000 0.00073 0.00077 1.58036 A14 1.88564 -0.00015 0.00000 0.00009 0.00002 1.88566 A15 2.08842 0.00016 0.00000 0.00093 0.00096 2.08938 A16 1.68370 0.00009 0.00000 -0.00150 -0.00141 1.68230 A17 2.21083 -0.00004 0.00000 -0.00370 -0.00367 2.20716 A18 1.87344 -0.00013 0.00000 -0.00212 -0.00223 1.87121 A19 1.57686 0.00011 0.00000 0.00868 0.00872 1.58558 A20 2.07721 -0.00004 0.00000 0.00045 0.00043 2.07763 A21 2.09715 -0.00005 0.00000 -0.00015 -0.00015 2.09700 A22 2.08422 0.00003 0.00000 -0.00173 -0.00173 2.08249 A23 1.64393 0.00005 0.00000 -0.00452 -0.00456 1.63937 A24 1.71519 -0.00002 0.00000 0.00343 0.00347 1.71866 A25 1.71680 -0.00007 0.00000 -0.00202 -0.00203 1.71477 A26 2.09567 0.00014 0.00000 0.00022 0.00024 2.09592 A27 2.08906 -0.00017 0.00000 0.00154 0.00153 2.09059 A28 2.02369 0.00005 0.00000 -0.00044 -0.00045 2.02324 A29 1.64495 0.00010 0.00000 0.00299 0.00294 1.64789 A30 1.71153 0.00001 0.00000 0.00143 0.00147 1.71300 A31 1.72695 -0.00022 0.00000 -0.00589 -0.00591 1.72104 A32 2.09598 0.00001 0.00000 0.00063 0.00064 2.09662 A33 2.08500 0.00005 0.00000 -0.00078 -0.00077 2.08422 A34 2.02436 -0.00001 0.00000 0.00071 0.00069 2.02505 A35 2.07558 0.00015 0.00000 0.00212 0.00208 2.07765 A36 2.08287 0.00003 0.00000 -0.00072 -0.00075 2.08213 A37 2.09615 -0.00013 0.00000 0.00166 0.00165 2.09780 A38 1.94457 -0.00016 0.00000 0.00117 0.00118 1.94575 A39 1.85075 0.00004 0.00000 -0.00147 -0.00146 1.84929 A40 1.96505 -0.00011 0.00000 0.00124 0.00120 1.96624 A41 1.85404 -0.00004 0.00000 -0.00139 -0.00140 1.85264 A42 1.94853 0.00025 0.00000 0.00172 0.00171 1.95024 A43 1.89399 0.00001 0.00000 -0.00173 -0.00169 1.89230 A44 1.96493 0.00024 0.00000 0.00092 0.00089 1.96582 A45 1.94682 -0.00024 0.00000 -0.00188 -0.00188 1.94494 A46 1.84903 -0.00017 0.00000 -0.00193 -0.00191 1.84711 A47 1.94906 0.00002 0.00000 -0.00038 -0.00038 1.94867 A48 1.89282 0.00001 0.00000 0.00088 0.00091 1.89373 A49 1.85403 0.00012 0.00000 0.00251 0.00250 1.85653 D1 -0.10779 -0.00020 0.00000 -0.01525 -0.01523 -0.12301 D2 3.04707 0.00017 0.00000 -0.00770 -0.00765 3.03943 D3 0.05847 0.00032 0.00000 0.02452 0.02452 0.08299 D4 2.76828 0.00026 0.00000 0.01802 0.01801 2.78630 D5 -1.87246 0.00046 0.00000 0.02737 0.02747 -1.84498 D6 -3.09805 -0.00010 0.00000 0.01605 0.01602 -3.08202 D7 -0.38823 -0.00015 0.00000 0.00954 0.00952 -0.37871 D8 1.25421 0.00004 0.00000 0.01889 0.01898 1.27319 D9 0.11351 0.00002 0.00000 0.00122 0.00118 0.11469 D10 -3.04979 0.00024 0.00000 0.01205 0.01201 -3.03778 D11 -0.07455 0.00022 0.00000 0.01466 0.01468 -0.05987 D12 -2.78050 0.00011 0.00000 0.01634 0.01636 -2.76415 D13 1.85851 0.00014 0.00000 0.01587 0.01578 1.87429 D14 3.09141 -0.00003 0.00000 0.00248 0.00250 3.09391 D15 0.38545 -0.00013 0.00000 0.00416 0.00418 0.38963 D16 -1.25872 -0.00011 0.00000 0.00369 0.00360 -1.25511 D17 0.00972 -0.00032 0.00000 -0.02376 -0.02375 -0.01403 D18 -2.66129 -0.00032 0.00000 -0.01825 -0.01826 -2.67955 D19 1.80830 -0.00033 0.00000 -0.02627 -0.02623 1.78207 D20 2.67650 -0.00011 0.00000 -0.02410 -0.02408 2.65241 D21 0.00548 -0.00011 0.00000 -0.01859 -0.01859 -0.01311 D22 -1.80811 -0.00013 0.00000 -0.02661 -0.02656 -1.83467 D23 -1.78769 -0.00007 0.00000 -0.02227 -0.02229 -1.80998 D24 1.82448 -0.00007 0.00000 -0.01676 -0.01679 1.80769 D25 0.01089 -0.00009 0.00000 -0.02477 -0.02477 -0.01388 D26 -2.96050 0.00024 0.00000 0.02527 0.02532 -2.93518 D27 1.20703 0.00021 0.00000 0.02374 0.02378 1.23081 D28 -0.85340 0.00028 0.00000 0.02408 0.02413 -0.82927 D29 -1.01909 -0.00001 0.00000 0.02327 0.02327 -0.99581 D30 -3.13474 -0.00004 0.00000 0.02174 0.02173 -3.11301 D31 1.08802 0.00002 0.00000 0.02208 0.02208 1.11009 D32 1.23085 -0.00003 0.00000 0.02227 0.02229 1.25314 D33 -0.88480 -0.00006 0.00000 0.02074 0.02075 -0.86406 D34 -2.94523 0.00001 0.00000 0.02108 0.02109 -2.92413 D35 2.94138 -0.00032 0.00000 0.02025 0.02019 2.96157 D36 -1.22604 -0.00017 0.00000 0.02010 0.02005 -1.20599 D37 0.83213 -0.00015 0.00000 0.01999 0.01994 0.85206 D38 1.00029 -0.00017 0.00000 0.02123 0.02123 1.02152 D39 3.11605 -0.00002 0.00000 0.02108 0.02110 3.13715 D40 -1.10897 0.00001 0.00000 0.02097 0.02098 -1.08798 D41 -1.24893 -0.00014 0.00000 0.02225 0.02223 -1.22670 D42 0.86683 0.00001 0.00000 0.02210 0.02210 0.88893 D43 2.92500 0.00004 0.00000 0.02199 0.02198 2.94698 D44 -1.17704 0.00010 0.00000 -0.00243 -0.00239 -1.17943 D45 -2.95855 0.00006 0.00000 -0.00374 -0.00373 -2.96228 D46 0.60503 0.00001 0.00000 -0.00719 -0.00720 0.59784 D47 1.72670 -0.00014 0.00000 -0.00946 -0.00944 1.71726 D48 -0.05480 -0.00017 0.00000 -0.01077 -0.01078 -0.06559 D49 -2.77441 -0.00023 0.00000 -0.01423 -0.01425 -2.78866 D50 0.00637 -0.00017 0.00000 -0.00334 -0.00334 0.00303 D51 2.89377 0.00000 0.00000 0.01026 0.01023 2.90400 D52 -2.89916 0.00007 0.00000 0.00343 0.00343 -2.89572 D53 -0.01176 0.00024 0.00000 0.01702 0.01701 0.00525 D54 -1.03283 -0.00005 0.00000 0.00646 0.00642 -1.02641 D55 -3.04272 0.00006 0.00000 0.00836 0.00831 -3.03440 D56 1.17183 0.00008 0.00000 0.01070 0.01062 1.18245 D57 -2.77332 -0.00001 0.00000 0.01263 0.01265 -2.76067 D58 1.49998 0.00009 0.00000 0.01453 0.01454 1.51452 D59 -0.56866 0.00012 0.00000 0.01686 0.01685 -0.55181 D60 0.77345 -0.00009 0.00000 0.00918 0.00918 0.78263 D61 -1.23644 0.00001 0.00000 0.01108 0.01108 -1.22537 D62 2.97811 0.00004 0.00000 0.01342 0.01339 2.99149 D63 1.17645 0.00008 0.00000 -0.00179 -0.00183 1.17462 D64 -1.70897 -0.00012 0.00000 -0.01513 -0.01517 -1.72414 D65 2.95433 0.00015 0.00000 0.00183 0.00182 2.95615 D66 0.06891 -0.00005 0.00000 -0.01152 -0.01152 0.05739 D67 -0.61726 0.00027 0.00000 0.00347 0.00347 -0.61379 D68 2.78051 0.00007 0.00000 -0.00988 -0.00988 2.77064 D69 -1.16571 -0.00013 0.00000 0.00691 0.00698 -1.15873 D70 1.04138 -0.00010 0.00000 0.00562 0.00565 1.04703 D71 3.05140 -0.00017 0.00000 0.00655 0.00659 3.05799 D72 0.58106 -0.00013 0.00000 0.00668 0.00669 0.58775 D73 2.78814 -0.00010 0.00000 0.00539 0.00537 2.79351 D74 -1.48502 -0.00017 0.00000 0.00632 0.00630 -1.47871 D75 -2.97342 -0.00001 0.00000 0.00826 0.00828 -2.96514 D76 -0.76634 0.00001 0.00000 0.00696 0.00696 -0.75938 D77 1.24369 -0.00006 0.00000 0.00789 0.00789 1.25158 D78 -0.00635 0.00007 0.00000 -0.01537 -0.01537 -0.02172 D79 -2.21223 0.00018 0.00000 -0.01326 -0.01325 -2.22548 D80 2.03384 0.00001 0.00000 -0.01664 -0.01663 2.01720 D81 2.19618 -0.00002 0.00000 -0.01142 -0.01144 2.18473 D82 -0.00971 0.00009 0.00000 -0.00931 -0.00932 -0.01902 D83 -2.04682 -0.00008 0.00000 -0.01269 -0.01270 -2.05953 D84 -2.04947 0.00009 0.00000 -0.01319 -0.01320 -2.06267 D85 2.02783 0.00020 0.00000 -0.01108 -0.01108 2.01676 D86 -0.00928 0.00003 0.00000 -0.01446 -0.01446 -0.02374 Item Value Threshold Converged? Maximum Force 0.001319 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.091391 0.001800 NO RMS Displacement 0.018140 0.001200 NO Predicted change in Energy=-4.434758D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.591559 -1.143248 -0.333245 2 8 0 2.121533 -0.003974 0.275736 3 6 0 1.564900 1.145368 -0.287053 4 6 0 0.498796 0.693305 -1.212768 5 6 0 0.507869 -0.679783 -1.230794 6 1 0 0.173442 1.334341 -1.996456 7 1 0 0.180281 -1.303543 -2.027376 8 8 0 1.939742 2.239008 -0.000486 9 8 0 1.991695 -2.238149 -0.088708 10 6 0 -2.165017 -0.722385 -0.667612 11 6 0 -1.215553 -1.380290 0.071289 12 6 0 -1.240781 1.348888 0.075027 13 6 0 -2.179066 0.675599 -0.664215 14 1 0 -2.735031 -1.251835 -1.406870 15 1 0 -1.081391 -2.439509 -0.045036 16 1 0 -1.123909 2.410209 -0.040108 17 1 0 -2.763635 1.196703 -1.398061 18 6 0 -0.744919 -0.792072 1.390863 19 1 0 0.224682 -1.173970 1.670265 20 1 0 -1.439109 -1.152389 2.142437 21 6 0 -0.775800 0.766910 1.398611 22 1 0 0.173442 1.182507 1.700526 23 1 0 -1.500994 1.093209 2.136443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396308 0.000000 3 C 2.289237 1.395550 0.000000 4 C 2.310977 2.309788 1.482528 0.000000 5 C 1.481478 2.308736 2.310658 1.373236 0.000000 6 H 3.303902 3.278567 2.212221 1.063461 2.180545 7 H 2.210764 3.280498 3.308030 2.180009 1.063454 8 O 3.416375 2.267227 1.191082 2.436217 3.476099 9 O 1.191099 2.267425 3.416092 3.476446 2.436104 10 C 3.794837 4.447531 4.188748 3.065497 2.731906 11 C 2.845999 3.615548 3.773364 2.981205 2.270751 12 C 3.794677 3.629832 2.836260 2.261489 2.979674 13 C 4.199447 4.454266 3.792125 2.733527 3.062302 14 H 4.459130 5.289096 5.048760 3.778741 3.297673 15 H 2.984630 4.036514 4.462373 3.697987 2.651113 16 H 4.481824 4.057208 2.981694 2.637435 3.691678 17 H 5.057362 5.301706 4.469137 3.306236 3.775171 18 C 2.924892 3.175083 3.450266 3.245313 2.907777 19 H 2.425561 2.629001 3.317621 3.445828 2.956443 20 H 3.913314 4.181101 4.495128 4.291790 3.923361 21 C 3.500345 3.201508 2.909222 2.906770 3.264123 22 H 3.399473 2.689391 2.426521 2.971945 3.488926 23 H 4.545874 4.217670 3.908421 3.921262 4.303175 6 7 8 9 10 6 H 0.000000 7 H 2.638075 0.000000 8 O 2.814628 4.444509 0.000000 9 O 4.439395 2.813031 4.478328 0.000000 10 C 3.385903 2.772567 5.105287 4.462166 0.000000 11 C 3.684304 2.521633 4.802120 3.323847 1.371238 12 C 2.508242 3.670818 3.303596 4.831413 2.386608 13 C 2.782643 3.367748 4.455263 5.120194 1.398059 14 H 3.936386 2.981065 6.001450 5.005228 1.073189 15 H 4.429965 2.609962 5.569358 3.079985 2.123761 16 H 2.582229 4.409320 3.068687 5.596122 3.360180 17 H 3.000574 3.913298 5.016111 6.010472 2.138877 18 C 4.103528 3.577981 4.281437 3.430644 2.501770 19 H 4.442870 3.700177 4.169084 2.710867 3.373464 20 H 5.090637 4.475780 5.245029 4.234064 2.933976 21 C 3.570647 4.115611 3.390976 4.347588 2.901241 22 H 3.700098 4.480820 2.670103 4.267117 3.834720 23 H 4.465728 5.090038 4.209273 5.314896 3.405882 11 12 13 14 15 11 C 0.000000 12 C 2.729297 0.000000 13 C 2.386630 1.371195 0.000000 14 H 2.123739 3.345528 2.139073 0.000000 15 H 1.074000 3.793649 3.360382 2.449426 0.000000 16 H 3.793242 1.073926 2.124085 4.227803 4.849907 17 H 3.346107 2.124201 1.073219 2.448720 4.228789 18 C 1.519465 2.561447 2.904166 3.463991 2.211124 19 H 2.161844 3.325234 3.827363 4.270213 2.499934 20 H 2.095607 3.251139 3.430214 3.779799 2.563138 21 C 2.562349 1.518809 2.496546 3.972988 3.529677 22 H 3.339408 2.161008 3.373907 4.903177 4.211958 23 H 3.234893 2.093446 2.911677 4.424606 4.173130 16 17 18 19 20 16 H 0.000000 17 H 2.450578 0.000000 18 C 3.527877 3.975994 0.000000 19 H 4.194093 4.895380 1.078905 0.000000 20 H 4.189864 4.450586 1.084709 1.729628 0.000000 21 C 2.211679 3.457973 1.559307 2.200403 2.162629 22 H 2.494029 4.269409 2.199600 2.357228 2.871819 23 H 2.571781 3.754688 2.163752 2.887106 2.246459 21 22 23 21 C 0.000000 22 H 1.079321 0.000000 23 H 1.084792 1.732551 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461968 1.129750 -0.202410 2 8 0 -1.967449 -0.026494 0.395306 3 6 0 -1.416670 -1.159036 -0.205984 4 6 0 -0.378126 -0.678714 -1.148643 5 6 0 -0.398137 0.694327 -1.136992 6 1 0 -0.068086 -1.300283 -1.953924 7 1 0 -0.095844 1.337519 -1.928103 8 8 0 -1.775687 -2.261543 0.066524 9 8 0 -1.864048 2.215904 0.075653 10 6 0 2.287905 0.746812 -0.641272 11 6 0 1.352700 1.381092 0.135500 12 6 0 1.398842 -1.347252 0.080087 13 6 0 2.312704 -0.650767 -0.668205 14 1 0 2.834725 1.296484 -1.383286 15 1 0 1.207521 2.441410 0.045363 16 1 0 1.287159 -2.406809 -0.054761 17 1 0 2.882229 -1.151373 -1.427701 18 6 0 0.920547 0.761157 1.453717 19 1 0 -0.044459 1.129095 1.765842 20 1 0 1.631005 1.111097 2.194922 21 6 0 0.963513 -0.797333 1.427254 22 1 0 0.025521 -1.226996 1.744264 23 1 0 1.709850 -1.133287 2.139215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2018292 0.8989062 0.6853360 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7880032998 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.009276 0.000255 -0.012245 Ang= -1.76 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603545621 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001111382 0.000007183 0.001002854 2 8 -0.000319545 0.000076227 -0.000295984 3 6 0.000786559 -0.000346075 -0.001340634 4 6 0.000260938 -0.000820946 0.000419807 5 6 0.000769660 0.000835544 -0.000691738 6 1 -0.000416659 0.000169665 0.000395839 7 1 -0.000174544 -0.000112063 0.000275170 8 8 -0.000178635 0.000101572 0.000421526 9 8 0.000172640 0.000085644 -0.000154907 10 6 0.001110836 -0.000695657 0.001662782 11 6 -0.000644523 0.001213579 -0.000986363 12 6 -0.001171873 -0.001061486 -0.000721604 13 6 0.000895223 0.000744140 0.000441974 14 1 0.000077349 -0.000170160 0.000185833 15 1 0.000164277 0.000082019 -0.000305240 16 1 -0.000200094 0.000024533 0.000046865 17 1 0.000505767 0.000130140 -0.000230723 18 6 -0.000742672 -0.000133068 -0.000019069 19 1 0.000091020 0.000177393 -0.000211704 20 1 -0.000103581 -0.000048293 0.000067321 21 6 0.000281928 -0.000289208 -0.000139400 22 1 -0.000280614 0.000035010 -0.000015759 23 1 0.000227923 -0.000005690 0.000193152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001662782 RMS 0.000563664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001987932 RMS 0.000271013 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 13 14 15 16 17 18 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07510 -0.00069 0.00583 0.00997 0.01260 Eigenvalues --- 0.01388 0.01668 0.01908 0.02166 0.02474 Eigenvalues --- 0.02782 0.02867 0.03205 0.03354 0.04398 Eigenvalues --- 0.04613 0.04804 0.05262 0.05407 0.06338 Eigenvalues --- 0.06921 0.07072 0.07406 0.07608 0.08376 Eigenvalues --- 0.08480 0.09274 0.09970 0.10587 0.10967 Eigenvalues --- 0.11473 0.12958 0.13181 0.14276 0.15476 Eigenvalues --- 0.15847 0.19914 0.21213 0.21957 0.24847 Eigenvalues --- 0.24984 0.25052 0.25796 0.28801 0.29556 Eigenvalues --- 0.30361 0.32220 0.34703 0.35645 0.35817 Eigenvalues --- 0.35827 0.35830 0.35892 0.36021 0.36034 Eigenvalues --- 0.36308 0.37074 0.37137 0.41340 0.57821 Eigenvalues --- 0.60377 1.10350 1.117691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 R17 1 0.52895 0.50935 0.25178 -0.18331 -0.17251 D7 R12 D67 D18 D20 1 0.15841 -0.15412 0.14559 -0.14356 0.14020 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07377 -0.01063 0.00089 -0.07510 2 R2 -0.00125 0.00776 -0.00002 -0.00069 3 R3 -0.00010 -0.01104 -0.00003 0.00583 4 R4 0.07437 -0.00831 -0.00018 0.00997 5 R5 -0.00088 0.00143 -0.00024 0.01260 6 R6 -0.00010 -0.01013 0.00028 0.01388 7 R7 -0.00284 -0.18331 -0.00019 0.01668 8 R8 0.00101 -0.00419 0.00008 0.01908 9 R9 -0.39445 0.52895 -0.00019 0.02166 10 R10 0.00101 -0.00303 0.00025 0.02474 11 R11 -0.41388 0.50935 -0.00012 0.02782 12 R12 0.01363 -0.15412 -0.00056 0.02867 13 R13 -0.24296 0.25178 -0.00016 0.03205 14 R14 -0.00011 0.00169 0.00020 0.03354 15 R15 0.00034 0.00105 0.00049 0.04398 16 R16 -0.02410 -0.01085 -0.00050 0.04613 17 R17 0.01424 -0.17251 -0.00031 0.04804 18 R18 0.00034 -0.00008 0.00095 0.05262 19 R19 -0.02423 -0.00051 -0.00015 0.05407 20 R20 -0.00011 0.00188 -0.00022 0.06338 21 R21 0.00025 0.00095 -0.00018 0.06921 22 R22 -0.00019 0.00048 -0.00004 0.07072 23 R23 -0.08628 0.01865 0.00042 0.07406 24 R24 0.00023 -0.00075 -0.00011 0.07608 25 R25 -0.00020 0.00067 -0.00004 0.08376 26 A1 -0.07550 0.00471 -0.00001 0.08480 27 A2 0.06455 -0.02052 0.00005 0.09274 28 A3 0.00862 0.01695 0.00025 0.09970 29 A4 0.04628 -0.04066 -0.00002 0.10587 30 A5 -0.07491 0.00659 -0.00056 0.10967 31 A6 0.06470 -0.02425 0.00042 0.11473 32 A7 0.00898 0.01784 0.00008 0.12958 33 A8 0.03665 0.01912 -0.00026 0.13181 34 A9 -0.14520 0.00008 -0.00001 0.14276 35 A10 0.04332 -0.04107 -0.00007 0.15476 36 A11 0.06280 0.04156 -0.00049 0.15847 37 A12 0.04117 -0.00534 -0.00019 0.19914 38 A13 -0.00310 -0.08068 0.00013 0.21213 39 A14 0.03651 0.01982 -0.00016 0.21957 40 A15 -0.14320 0.00974 -0.00057 0.24847 41 A16 0.04899 -0.06512 -0.00004 0.24984 42 A17 0.06113 0.03858 -0.00003 0.25052 43 A18 0.02422 0.00074 -0.00001 0.25796 44 A19 0.00837 -0.07931 -0.00052 0.28801 45 A20 0.05528 0.00336 0.00014 0.29556 46 A21 -0.00852 0.00182 -0.00018 0.30361 47 A22 -0.04927 -0.00811 0.00101 0.32220 48 A23 0.02386 -0.03376 -0.00191 0.34703 49 A24 0.03099 -0.03736 -0.00012 0.35645 50 A25 0.02871 -0.04832 0.00024 0.35817 51 A26 0.06876 0.01244 0.00023 0.35827 52 A27 -0.13028 0.02914 -0.00011 0.35830 53 A28 0.02704 0.00687 0.00008 0.35892 54 A29 0.01555 -0.04954 -0.00008 0.36021 55 A30 0.04779 -0.02665 -0.00018 0.36034 56 A31 0.02131 -0.05640 -0.00119 0.36308 57 A32 0.06854 0.00979 0.00000 0.37074 58 A33 -0.13131 0.04029 -0.00053 0.37137 59 A34 0.02739 0.00514 0.00010 0.41340 60 A35 0.05587 0.00384 -0.00002 0.57821 61 A36 -0.04931 -0.00130 -0.00054 0.60377 62 A37 -0.00920 0.00922 -0.00014 1.10350 63 A38 0.01884 0.00165 0.00008 1.11769 64 A39 0.01437 -0.00535 0.000001000.00000 65 A40 0.02416 0.01430 0.000001000.00000 66 A41 -0.00089 -0.00030 0.000001000.00000 67 A42 -0.04619 -0.00116 0.000001000.00000 68 A43 -0.00927 -0.01081 0.000001000.00000 69 A44 0.02388 0.02152 0.000001000.00000 70 A45 0.01768 0.00442 0.000001000.00000 71 A46 0.01578 -0.00767 0.000001000.00000 72 A47 -0.04521 -0.00678 0.000001000.00000 73 A48 -0.00993 -0.01102 0.000001000.00000 74 A49 -0.00101 -0.00254 0.000001000.00000 75 D1 -0.22579 0.07379 0.000001000.00000 76 D2 -0.12169 0.02295 0.000001000.00000 77 D3 0.13302 -0.04634 0.000001000.00000 78 D4 0.06350 0.10195 0.000001000.00000 79 D5 0.07900 -0.02656 0.000001000.00000 80 D6 0.01686 0.01012 0.000001000.00000 81 D7 -0.05265 0.15841 0.000001000.00000 82 D8 -0.03716 0.02990 0.000001000.00000 83 D9 0.22672 -0.06852 0.000001000.00000 84 D10 0.12114 -0.05282 0.000001000.00000 85 D11 -0.13506 0.03387 0.000001000.00000 86 D12 -0.06555 -0.10087 0.000001000.00000 87 D13 -0.06500 0.01675 0.000001000.00000 88 D14 -0.01709 0.01663 0.000001000.00000 89 D15 0.05242 -0.11810 0.000001000.00000 90 D16 0.05297 -0.00048 0.000001000.00000 91 D17 0.00033 0.00775 0.000001000.00000 92 D18 0.14224 -0.14356 0.000001000.00000 93 D19 0.07947 -0.05727 0.000001000.00000 94 D20 -0.14280 0.14020 0.000001000.00000 95 D21 -0.00089 -0.01110 0.000001000.00000 96 D22 -0.06366 0.07518 0.000001000.00000 97 D23 -0.07973 0.04846 0.000001000.00000 98 D24 0.06218 -0.10284 0.000001000.00000 99 D25 -0.00059 -0.01656 0.000001000.00000 100 D26 0.01234 -0.00882 0.000001000.00000 101 D27 -0.06977 -0.00350 0.000001000.00000 102 D28 -0.11527 0.01145 0.000001000.00000 103 D29 0.07825 -0.00524 0.000001000.00000 104 D30 -0.00386 0.00008 0.000001000.00000 105 D31 -0.04936 0.01504 0.000001000.00000 106 D32 0.15600 0.00484 0.000001000.00000 107 D33 0.07388 0.01016 0.000001000.00000 108 D34 0.02839 0.02512 0.000001000.00000 109 D35 -0.01412 0.02000 0.000001000.00000 110 D36 0.06681 0.01910 0.000001000.00000 111 D37 0.10950 0.00531 0.000001000.00000 112 D38 -0.07755 0.02299 0.000001000.00000 113 D39 0.00339 0.02209 0.000001000.00000 114 D40 0.04608 0.00829 0.000001000.00000 115 D41 -0.15354 0.01357 0.000001000.00000 116 D42 -0.07260 0.01267 0.000001000.00000 117 D43 -0.02991 -0.00112 0.000001000.00000 118 D44 0.06072 0.00300 0.000001000.00000 119 D45 -0.00351 0.06487 0.000001000.00000 120 D46 0.08379 -0.06812 0.000001000.00000 121 D47 0.04228 -0.01167 0.000001000.00000 122 D48 -0.02194 0.05020 0.000001000.00000 123 D49 0.06535 -0.08279 0.000001000.00000 124 D50 0.00100 -0.05385 0.000001000.00000 125 D51 -0.01242 0.00173 0.000001000.00000 126 D52 0.01364 -0.04070 0.000001000.00000 127 D53 0.00023 0.01488 0.000001000.00000 128 D54 -0.02323 0.01741 0.000001000.00000 129 D55 -0.03975 0.01999 0.000001000.00000 130 D56 -0.05082 0.02863 0.000001000.00000 131 D57 -0.03722 0.07931 0.000001000.00000 132 D58 -0.05374 0.08189 0.000001000.00000 133 D59 -0.06482 0.09053 0.000001000.00000 134 D60 0.03481 -0.04935 0.000001000.00000 135 D61 0.01829 -0.04677 0.000001000.00000 136 D62 0.00721 -0.03813 0.000001000.00000 137 D63 -0.07609 0.05858 0.000001000.00000 138 D64 -0.05703 0.00398 0.000001000.00000 139 D65 0.00341 -0.00094 0.000001000.00000 140 D66 0.02248 -0.05554 0.000001000.00000 141 D67 -0.08342 0.14559 0.000001000.00000 142 D68 -0.06435 0.09099 0.000001000.00000 143 D69 0.06541 -0.01810 0.000001000.00000 144 D70 0.03791 -0.00654 0.000001000.00000 145 D71 0.05448 -0.01170 0.000001000.00000 146 D72 0.06313 -0.09994 0.000001000.00000 147 D73 0.03563 -0.08838 0.000001000.00000 148 D74 0.05221 -0.09354 0.000001000.00000 149 D75 -0.00830 0.04141 0.000001000.00000 150 D76 -0.03580 0.05297 0.000001000.00000 151 D77 -0.01922 0.04781 0.000001000.00000 152 D78 -0.00054 -0.00722 0.000001000.00000 153 D79 -0.00685 -0.02486 0.000001000.00000 154 D80 0.02656 -0.01107 0.000001000.00000 155 D81 0.00673 0.00556 0.000001000.00000 156 D82 0.00042 -0.01209 0.000001000.00000 157 D83 0.03384 0.00171 0.000001000.00000 158 D84 -0.02648 -0.00211 0.000001000.00000 159 D85 -0.03279 -0.01976 0.000001000.00000 160 D86 0.00062 -0.00596 0.000001000.00000 RFO step: Lambda0=1.065853310D-05 Lambda=-6.86059617D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08449550 RMS(Int)= 0.00276638 Iteration 2 RMS(Cart)= 0.00357938 RMS(Int)= 0.00065070 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00065069 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63864 -0.00034 0.00000 -0.00078 -0.00093 2.63771 R2 2.79959 -0.00034 0.00000 -0.00880 -0.00886 2.79073 R3 2.25085 -0.00005 0.00000 -0.00003 -0.00003 2.25082 R4 2.63721 -0.00034 0.00000 -0.00104 -0.00107 2.63614 R5 2.80157 -0.00032 0.00000 0.00021 0.00034 2.80191 R6 2.25082 0.00014 0.00000 0.00081 0.00081 2.25163 R7 2.59504 -0.00073 0.00000 0.00560 0.00525 2.60029 R8 2.00965 -0.00006 0.00000 0.00031 0.00031 2.00996 R9 4.27360 0.00010 0.00000 -0.04469 -0.04494 4.22866 R10 2.00964 -0.00009 0.00000 -0.00124 -0.00124 2.00840 R11 4.29110 -0.00036 0.00000 -0.03030 -0.03031 4.26078 R12 2.59126 -0.00199 0.00000 -0.02191 -0.02174 2.56952 R13 2.64195 0.00008 0.00000 -0.01726 -0.01677 2.62518 R14 2.02803 -0.00009 0.00000 -0.00116 -0.00116 2.02687 R15 2.02957 -0.00003 0.00000 -0.00005 -0.00005 2.02952 R16 2.87137 -0.00048 0.00000 -0.00071 -0.00066 2.87071 R17 2.59118 -0.00167 0.00000 -0.00905 -0.00873 2.58245 R18 2.02943 0.00000 0.00000 -0.00059 -0.00059 2.02883 R19 2.87013 0.00002 0.00000 -0.00582 -0.00592 2.86421 R20 2.02809 -0.00005 0.00000 -0.00053 -0.00053 2.02756 R21 2.03884 -0.00004 0.00000 -0.00333 -0.00333 2.03551 R22 2.04980 0.00013 0.00000 0.00092 0.00092 2.05072 R23 2.94666 -0.00038 0.00000 -0.00335 -0.00338 2.94328 R24 2.03962 -0.00024 0.00000 0.00028 0.00028 2.03990 R25 2.04996 -0.00002 0.00000 -0.00006 -0.00006 2.04990 A1 1.86150 -0.00011 0.00000 -0.00368 -0.00411 1.85739 A2 2.13291 0.00000 0.00000 0.00265 0.00266 2.13557 A3 2.28855 0.00011 0.00000 0.00166 0.00166 2.29021 A4 1.92271 0.00004 0.00000 0.00100 0.00096 1.92368 A5 1.86242 -0.00008 0.00000 -0.00065 -0.00094 1.86148 A6 2.13371 -0.00007 0.00000 -0.00003 -0.00040 2.13330 A7 2.28700 0.00015 0.00000 0.00020 -0.00009 2.28690 A8 1.88424 0.00004 0.00000 -0.00521 -0.00528 1.87896 A9 2.09018 -0.00011 0.00000 -0.00634 -0.00648 2.08370 A10 1.68020 0.00028 0.00000 0.03580 0.03681 1.71701 A11 2.20814 0.00008 0.00000 0.00367 0.00391 2.21205 A12 1.87802 -0.00015 0.00000 0.00918 0.00661 1.88463 A13 1.58036 -0.00013 0.00000 -0.02373 -0.02256 1.55780 A14 1.88566 0.00012 0.00000 0.00383 0.00362 1.88928 A15 2.08938 -0.00001 0.00000 0.00346 0.00336 2.09274 A16 1.68230 -0.00026 0.00000 -0.02610 -0.02501 1.65729 A17 2.20716 0.00006 0.00000 -0.00034 -0.00001 2.20716 A18 1.87121 0.00003 0.00000 -0.01430 -0.01677 1.85444 A19 1.58558 -0.00014 0.00000 0.02184 0.02287 1.60845 A20 2.07763 0.00027 0.00000 0.00115 0.00026 2.07789 A21 2.09700 -0.00039 0.00000 -0.00913 -0.00871 2.08829 A22 2.08249 0.00009 0.00000 0.00716 0.00754 2.09003 A23 1.63937 -0.00014 0.00000 -0.00933 -0.00973 1.62964 A24 1.71866 -0.00020 0.00000 0.01052 0.01125 1.72992 A25 1.71477 0.00035 0.00000 0.00354 0.00286 1.71763 A26 2.09592 -0.00002 0.00000 -0.00775 -0.00748 2.08843 A27 2.09059 0.00001 0.00000 0.01129 0.01087 2.10145 A28 2.02324 0.00001 0.00000 -0.00524 -0.00493 2.01831 A29 1.64789 -0.00021 0.00000 0.01184 0.01176 1.65965 A30 1.71300 -0.00002 0.00000 0.00236 0.00308 1.71608 A31 1.72104 0.00022 0.00000 0.01657 0.01587 1.73690 A32 2.09662 -0.00003 0.00000 -0.00911 -0.00903 2.08760 A33 2.08422 0.00007 0.00000 -0.01242 -0.01324 2.07099 A34 2.02505 -0.00003 0.00000 0.00859 0.00884 2.03389 A35 2.07765 -0.00009 0.00000 -0.00140 -0.00217 2.07548 A36 2.08213 0.00029 0.00000 0.00276 0.00292 2.08504 A37 2.09780 -0.00021 0.00000 -0.00631 -0.00601 2.09179 A38 1.94575 -0.00004 0.00000 -0.00206 -0.00161 1.94414 A39 1.84929 0.00006 0.00000 0.01227 0.01305 1.86234 A40 1.96624 -0.00006 0.00000 -0.00401 -0.00625 1.95999 A41 1.85264 0.00007 0.00000 -0.00261 -0.00291 1.84973 A42 1.95024 -0.00007 0.00000 -0.01152 -0.01101 1.93923 A43 1.89230 0.00005 0.00000 0.00989 0.01064 1.90294 A44 1.96582 -0.00022 0.00000 -0.00763 -0.01019 1.95563 A45 1.94494 0.00001 0.00000 -0.00932 -0.00825 1.93669 A46 1.84711 0.00021 0.00000 0.00466 0.00522 1.85233 A47 1.94867 0.00017 0.00000 0.00615 0.00657 1.95524 A48 1.89373 -0.00002 0.00000 0.00542 0.00640 1.90013 A49 1.85653 -0.00014 0.00000 0.00168 0.00128 1.85780 D1 -0.12301 0.00017 0.00000 -0.04051 -0.03990 -0.16291 D2 3.03943 -0.00013 0.00000 -0.06885 -0.06800 2.97143 D3 0.08299 -0.00038 0.00000 0.04558 0.04524 0.12822 D4 2.78630 -0.00001 0.00000 0.05949 0.05959 2.84588 D5 -1.84498 -0.00033 0.00000 0.07024 0.07207 -1.77292 D6 -3.08202 -0.00004 0.00000 0.07741 0.07680 -3.00523 D7 -0.37871 0.00032 0.00000 0.09132 0.09114 -0.28757 D8 1.27319 0.00000 0.00000 0.10208 0.10362 1.37682 D9 0.11469 0.00009 0.00000 0.02104 0.02041 0.13509 D10 -3.03778 -0.00036 0.00000 -0.02065 -0.02155 -3.05933 D11 -0.05987 -0.00033 0.00000 0.00874 0.00908 -0.05079 D12 -2.76415 -0.00038 0.00000 0.02358 0.02336 -2.74079 D13 1.87429 -0.00037 0.00000 0.03130 0.02939 1.90368 D14 3.09391 0.00017 0.00000 0.05548 0.05614 -3.13314 D15 0.38963 0.00012 0.00000 0.07032 0.07042 0.46005 D16 -1.25511 0.00013 0.00000 0.07804 0.07645 -1.17866 D17 -0.01403 0.00043 0.00000 -0.03296 -0.03303 -0.04706 D18 -2.67955 0.00005 0.00000 -0.04942 -0.04976 -2.72931 D19 1.78207 0.00019 0.00000 -0.06655 -0.06630 1.71577 D20 2.65241 0.00042 0.00000 -0.05255 -0.05228 2.60013 D21 -0.01311 0.00005 0.00000 -0.06900 -0.06901 -0.08212 D22 -1.83467 0.00019 0.00000 -0.08614 -0.08556 -1.92023 D23 -1.80998 0.00015 0.00000 -0.07486 -0.07510 -1.88508 D24 1.80769 -0.00022 0.00000 -0.09131 -0.09183 1.71586 D25 -0.01388 -0.00008 0.00000 -0.10845 -0.10837 -0.12225 D26 -2.93518 -0.00010 0.00000 0.08692 0.08690 -2.84828 D27 1.23081 -0.00002 0.00000 0.09331 0.09302 1.32383 D28 -0.82927 -0.00003 0.00000 0.07977 0.07902 -0.75025 D29 -0.99581 0.00002 0.00000 0.09721 0.09746 -0.89835 D30 -3.11301 0.00010 0.00000 0.10359 0.10359 -3.00942 D31 1.11009 0.00009 0.00000 0.09005 0.08959 1.19968 D32 1.25314 0.00001 0.00000 0.09379 0.09412 1.34727 D33 -0.86406 0.00009 0.00000 0.10018 0.10025 -0.76381 D34 -2.92413 0.00008 0.00000 0.08664 0.08625 -2.83789 D35 2.96157 0.00006 0.00000 0.08768 0.08759 3.04916 D36 -1.20599 -0.00003 0.00000 0.07951 0.07967 -1.12632 D37 0.85206 0.00002 0.00000 0.07749 0.07804 0.93011 D38 1.02152 0.00002 0.00000 0.09680 0.09643 1.11796 D39 3.13715 -0.00007 0.00000 0.08863 0.08851 -3.05752 D40 -1.08798 -0.00002 0.00000 0.08660 0.08688 -1.00110 D41 -1.22670 0.00001 0.00000 0.09205 0.09176 -1.13494 D42 0.88893 -0.00008 0.00000 0.08389 0.08384 0.97277 D43 2.94698 -0.00003 0.00000 0.08186 0.08221 3.02919 D44 -1.17943 -0.00006 0.00000 0.01005 0.01104 -1.16839 D45 -2.96228 0.00027 0.00000 0.00490 0.00517 -2.95711 D46 0.59784 0.00026 0.00000 0.01074 0.01053 0.60836 D47 1.71726 -0.00019 0.00000 0.00727 0.00794 1.72520 D48 -0.06559 0.00014 0.00000 0.00213 0.00207 -0.06352 D49 -2.78866 0.00012 0.00000 0.00796 0.00742 -2.78124 D50 0.00303 -0.00022 0.00000 -0.04427 -0.04441 -0.04138 D51 2.90400 -0.00030 0.00000 -0.06801 -0.06845 2.83555 D52 -2.89572 -0.00001 0.00000 -0.03921 -0.03899 -2.93471 D53 0.00525 -0.00010 0.00000 -0.06296 -0.06303 -0.05778 D54 -1.02641 0.00014 0.00000 0.09483 0.09446 -0.93195 D55 -3.03440 0.00004 0.00000 0.09197 0.09128 -2.94312 D56 1.18245 -0.00003 0.00000 0.07444 0.07354 1.25599 D57 -2.76067 0.00010 0.00000 0.10095 0.10158 -2.65910 D58 1.51452 0.00000 0.00000 0.09810 0.09840 1.61291 D59 -0.55181 -0.00007 0.00000 0.08056 0.08066 -0.47115 D60 0.78263 0.00009 0.00000 0.10735 0.10752 0.89015 D61 -1.22537 -0.00001 0.00000 0.10449 0.10434 -1.12103 D62 2.99149 -0.00008 0.00000 0.08696 0.08660 3.07809 D63 1.17462 0.00026 0.00000 0.01244 0.01144 1.18606 D64 -1.72414 0.00027 0.00000 0.03512 0.03432 -1.68982 D65 2.95615 0.00010 0.00000 0.02059 0.02027 2.97643 D66 0.05739 0.00012 0.00000 0.04326 0.04315 0.10054 D67 -0.61379 0.00011 0.00000 -0.01139 -0.01111 -0.62490 D68 2.77064 0.00013 0.00000 0.01129 0.01176 2.78240 D69 -1.15873 0.00002 0.00000 0.07784 0.07887 -1.07987 D70 1.04703 0.00008 0.00000 0.07252 0.07312 1.12015 D71 3.05799 0.00004 0.00000 0.07252 0.07345 3.13144 D72 0.58775 -0.00008 0.00000 0.09855 0.09859 0.68634 D73 2.79351 -0.00002 0.00000 0.09323 0.09284 2.88635 D74 -1.47871 -0.00006 0.00000 0.09323 0.09318 -1.38554 D75 -2.96514 -0.00007 0.00000 0.06387 0.06409 -2.90105 D76 -0.75938 -0.00001 0.00000 0.05855 0.05834 -0.70104 D77 1.25158 -0.00005 0.00000 0.05855 0.05868 1.31026 D78 -0.02172 0.00005 0.00000 -0.12525 -0.12489 -0.14661 D79 -2.22548 0.00008 0.00000 -0.11159 -0.11100 -2.33648 D80 2.01720 0.00017 0.00000 -0.12053 -0.12041 1.89680 D81 2.18473 -0.00010 0.00000 -0.14061 -0.14072 2.04402 D82 -0.01902 -0.00007 0.00000 -0.12695 -0.12683 -0.14585 D83 -2.05953 0.00001 0.00000 -0.13589 -0.13624 -2.19576 D84 -2.06267 -0.00002 0.00000 -0.14432 -0.14412 -2.20679 D85 2.01676 0.00001 0.00000 -0.13066 -0.13023 1.88652 D86 -0.02374 0.00009 0.00000 -0.13960 -0.13964 -0.16339 Item Value Threshold Converged? Maximum Force 0.001988 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.371611 0.001800 NO RMS Displacement 0.084605 0.001200 NO Predicted change in Energy=-2.380478D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.562974 -1.212318 -0.413036 2 8 0 2.097428 -0.128072 0.284865 3 6 0 1.578345 1.067869 -0.211380 4 6 0 0.509238 0.701294 -1.171094 5 6 0 0.479113 -0.671648 -1.257922 6 1 0 0.228163 1.393052 -1.928567 7 1 0 0.104668 -1.245036 -2.070669 8 8 0 1.951663 2.131400 0.174928 9 8 0 1.979922 -2.320708 -0.285356 10 6 0 -2.147983 -0.736772 -0.635571 11 6 0 -1.185774 -1.353472 0.101117 12 6 0 -1.254734 1.355728 0.040297 13 6 0 -2.170818 0.651197 -0.689050 14 1 0 -2.724591 -1.306026 -1.338344 15 1 0 -1.050533 -2.415514 0.016296 16 1 0 -1.160388 2.414935 -0.107432 17 1 0 -2.723779 1.140321 -1.467629 18 6 0 -0.688006 -0.728532 1.393166 19 1 0 0.327249 -1.019626 1.604741 20 1 0 -1.291146 -1.144732 2.193572 21 6 0 -0.839400 0.821605 1.396571 22 1 0 0.053819 1.314843 1.748898 23 1 0 -1.632698 1.095111 2.084012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395814 0.000000 3 C 2.289138 1.394984 0.000000 4 C 2.312341 2.308682 1.482706 0.000000 5 C 1.476790 2.301002 2.308566 1.376014 0.000000 6 H 3.296439 3.272194 2.208498 1.063625 2.185344 7 H 2.208048 3.281348 3.313338 2.181998 1.062799 8 O 3.417196 2.266836 1.191511 2.436712 3.475419 9 O 1.191081 2.268614 3.413090 3.475620 2.432634 10 C 3.747915 4.386484 4.161993 3.068492 2.700592 11 C 2.799981 3.509243 3.687940 2.951889 2.254710 12 C 3.839251 3.674026 2.858765 2.237710 2.966791 13 C 4.182113 4.446762 3.802368 2.723523 3.015902 14 H 4.387276 5.222476 5.041893 3.809851 3.266898 15 H 2.909024 3.900536 4.369988 3.682020 2.646605 16 H 4.546103 4.151403 3.053858 2.618319 3.679481 17 H 5.002332 5.284325 4.482374 3.276138 3.685882 18 C 2.926316 3.057373 3.307261 3.170683 2.897183 19 H 2.373936 2.381277 3.036638 3.271078 2.887731 20 H 3.865872 4.019850 4.348951 4.239124 3.907740 21 C 3.630829 3.280661 2.914042 2.902793 3.318827 22 H 3.652130 2.898575 2.495569 3.018311 3.628772 23 H 4.666025 4.318211 3.947197 3.916465 4.330092 6 7 8 9 10 6 H 0.000000 7 H 2.644798 0.000000 8 O 2.817853 4.455829 0.000000 9 O 4.422761 2.803745 4.475927 0.000000 10 C 3.442972 2.718874 5.068571 4.435212 0.000000 11 C 3.696245 2.528568 4.689700 3.332647 1.359733 12 C 2.465116 3.614986 3.301631 4.907670 2.373446 13 C 2.800332 3.268396 4.464561 5.120920 1.389186 14 H 4.043778 2.923137 5.997770 4.926541 1.072575 15 H 4.463489 2.657053 5.450942 3.046907 2.108911 16 H 2.507758 4.341665 3.137670 5.685025 3.344777 17 H 2.998382 3.748826 5.053710 5.958296 2.132449 18 C 4.046529 3.590720 4.078133 3.531331 2.499476 19 H 4.279615 3.689037 3.822571 2.827828 3.350490 20 H 5.073527 4.487996 5.032273 4.269413 2.984066 21 C 3.538755 4.145362 3.316324 4.544402 2.875854 22 H 3.682426 4.598333 2.597298 4.589694 3.839629 23 H 4.433098 5.075047 4.191197 5.507517 3.319254 11 12 13 14 15 11 C 0.000000 12 C 2.710760 0.000000 13 C 2.369255 1.366573 0.000000 14 H 2.107666 3.338573 2.135175 0.000000 15 H 1.073973 3.776843 3.340249 2.422496 0.000000 16 H 3.774258 1.073613 2.114242 4.219885 4.833282 17 H 3.323466 2.116207 1.072937 2.449761 4.200684 18 C 1.519117 2.548642 2.904825 3.455768 2.207511 19 H 2.159069 3.254606 3.780670 4.249413 2.523875 20 H 2.105479 3.300033 3.508374 3.815129 2.532451 21 C 2.555218 1.515675 2.480227 3.944683 3.525433 22 H 3.372192 2.152510 3.366456 4.911170 4.258764 23 H 3.182322 2.094648 2.859459 4.320904 4.115684 16 17 18 19 20 16 H 0.000000 17 H 2.432893 0.000000 18 C 3.515157 3.977579 0.000000 19 H 4.115921 4.838760 1.077145 0.000000 20 H 4.240630 4.547339 1.085195 1.726724 0.000000 21 C 2.214443 3.443270 1.557517 2.189643 2.169278 22 H 2.475977 4.253417 2.202779 2.354844 2.838340 23 H 2.601430 3.715731 2.166884 2.922876 2.268382 21 22 23 21 C 0.000000 22 H 1.079471 0.000000 23 H 1.084759 1.733471 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545707 1.053896 -0.172505 2 8 0 -1.940901 -0.153133 0.406459 3 6 0 -1.318111 -1.222998 -0.236582 4 6 0 -0.326131 -0.638234 -1.170629 5 6 0 -0.441242 0.731041 -1.098157 6 1 0 -0.001042 -1.205911 -2.009293 7 1 0 -0.156162 1.429336 -1.846926 8 8 0 -1.565927 -2.357126 0.031818 9 8 0 -2.070514 2.089859 0.092135 10 6 0 2.184746 1.005394 -0.530605 11 6 0 1.189639 1.428576 0.293746 12 6 0 1.536487 -1.233427 -0.082626 13 6 0 2.349259 -0.357204 -0.745313 14 1 0 2.674973 1.708747 -1.175113 15 1 0 0.942391 2.472855 0.335775 16 1 0 1.547270 -2.273112 -0.350178 17 1 0 2.922920 -0.693305 -1.587419 18 6 0 0.803697 0.611987 1.515199 19 1 0 -0.228400 0.767248 1.781492 20 1 0 1.387542 0.996980 2.344990 21 6 0 1.114731 -0.903518 1.335314 22 1 0 0.289928 -1.525940 1.647643 23 1 0 1.955116 -1.166768 1.968680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2093059 0.9041834 0.6894184 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.1191632539 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998515 -0.035337 -0.000731 -0.041466 Ang= -6.25 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602517055 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002605964 -0.000417339 -0.003123620 2 8 0.004091702 0.000412560 -0.000643019 3 6 -0.004274606 -0.000049536 0.004268979 4 6 -0.000286499 0.000963462 -0.000444186 5 6 -0.002400481 -0.000115599 0.001281806 6 1 -0.000331410 -0.000533690 -0.000506958 7 1 0.001040414 -0.000210915 -0.000694534 8 8 0.001714899 -0.000219477 -0.001611632 9 8 -0.001251286 -0.000277168 0.001930036 10 6 -0.009327860 0.000376485 -0.006687215 11 6 0.008296136 -0.007186931 0.007223944 12 6 0.001865049 0.003821476 0.001475249 13 6 -0.002980152 0.003348160 -0.004953411 14 1 -0.000189892 0.000426716 -0.001091945 15 1 0.000933080 -0.000243029 -0.000153989 16 1 0.000763447 0.000215584 0.000592070 17 1 -0.001790408 -0.000082635 0.000656428 18 6 0.001787317 -0.000103116 0.001481853 19 1 -0.000387367 0.000161664 0.001052582 20 1 -0.000987479 0.000819105 -0.000997279 21 6 0.000719319 0.000032108 0.000966193 22 1 0.000639855 -0.001001348 -0.000044296 23 1 -0.000249743 -0.000136536 0.000022945 ------------------------------------------------------------------- Cartesian Forces: Max 0.009327860 RMS 0.002640453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012873516 RMS 0.001384741 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 22 23 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 --- -0.07389 0.00146 0.00325 0.00679 0.01378 Eigenvalues --- 0.01419 0.01658 0.02060 0.02227 0.02496 Eigenvalues --- 0.02684 0.02894 0.03201 0.03412 0.04497 Eigenvalues --- 0.04664 0.04788 0.05273 0.05430 0.06314 Eigenvalues --- 0.06888 0.07080 0.07372 0.07571 0.08278 Eigenvalues --- 0.08441 0.09093 0.10134 0.10471 0.10965 Eigenvalues --- 0.11439 0.13043 0.13267 0.14229 0.15433 Eigenvalues --- 0.15806 0.19856 0.21314 0.21908 0.24770 Eigenvalues --- 0.24978 0.25034 0.25822 0.29051 0.29547 Eigenvalues --- 0.30340 0.32211 0.35399 0.35649 0.35823 Eigenvalues --- 0.35829 0.35850 0.35895 0.36021 0.36043 Eigenvalues --- 0.36810 0.37075 0.37438 0.41413 0.57797 Eigenvalues --- 0.60382 1.10350 1.117701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R12 R17 1 0.54637 0.50097 0.23261 -0.18223 -0.17769 R7 D7 D67 D20 D18 1 -0.17618 0.16234 0.14585 0.14426 -0.13656 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07132 -0.01044 -0.00276 -0.07389 2 R2 -0.00241 0.00914 0.00119 0.00146 3 R3 -0.00013 -0.01101 -0.00010 0.00325 4 R4 0.07490 -0.00754 -0.00076 0.00679 5 R5 0.00179 -0.00047 -0.00037 0.01378 6 R6 -0.00016 -0.01012 0.00014 0.01419 7 R7 -0.00055 -0.17618 -0.00119 0.01658 8 R8 0.00132 -0.00370 -0.00107 0.02060 9 R9 -0.40001 0.54637 -0.00056 0.02227 10 R10 0.00139 -0.00298 0.00014 0.02496 11 R11 -0.42010 0.50097 0.00003 0.02684 12 R12 0.01621 -0.18223 0.00032 0.02894 13 R13 -0.23995 0.23261 -0.00093 0.03201 14 R14 -0.00010 0.00096 -0.00043 0.03412 15 R15 0.00045 -0.00033 0.00039 0.04497 16 R16 -0.02072 -0.01158 0.00198 0.04664 17 R17 0.01831 -0.17769 0.00101 0.04788 18 R18 0.00047 -0.00074 -0.00166 0.05273 19 R19 -0.02533 -0.00794 0.00004 0.05430 20 R20 -0.00013 0.00088 -0.00109 0.06314 21 R21 0.00047 0.00035 -0.00058 0.06888 22 R22 -0.00029 0.00108 -0.00072 0.07080 23 R23 -0.08553 0.02107 0.00047 0.07372 24 R24 0.00029 -0.00066 -0.00060 0.07571 25 R25 -0.00026 0.00118 0.00025 0.08278 26 A1 -0.07707 0.00631 -0.00033 0.08441 27 A2 0.06634 -0.02020 0.00035 0.09093 28 A3 0.01152 0.01343 -0.00244 0.10134 29 A4 0.04306 -0.03682 0.00014 0.10471 30 A5 -0.07349 0.00319 0.00078 0.10965 31 A6 0.06169 -0.02142 -0.00004 0.11439 32 A7 0.00589 0.01868 -0.00210 0.13043 33 A8 0.03231 0.02340 0.00312 0.13267 34 A9 -0.14277 0.00179 0.00114 0.14229 35 A10 0.04704 -0.05124 0.00051 0.15433 36 A11 0.06129 0.03930 0.00136 0.15806 37 A12 0.03889 -0.01425 0.00199 0.19856 38 A13 0.00039 -0.06652 -0.00188 0.21314 39 A14 0.03757 0.01563 0.00047 0.21908 40 A15 -0.14159 0.01115 0.00046 0.24770 41 A16 0.04952 -0.06114 -0.00025 0.24978 42 A17 0.05754 0.03578 -0.00059 0.25034 43 A18 0.02655 0.00471 0.00181 0.25822 44 A19 0.01151 -0.07942 0.00534 0.29051 45 A20 0.05263 0.00743 -0.00072 0.29547 46 A21 -0.00731 -0.00135 0.00005 0.30340 47 A22 -0.04719 -0.00942 -0.00222 0.32211 48 A23 0.02534 -0.02586 -0.00713 0.35399 49 A24 0.03198 -0.03781 -0.00080 0.35649 50 A25 0.03104 -0.04726 -0.00004 0.35823 51 A26 0.06841 0.01043 -0.00011 0.35829 52 A27 -0.13028 0.02586 -0.00179 0.35850 53 A28 0.02482 0.00911 -0.00061 0.35895 54 A29 0.01859 -0.05840 0.00026 0.36021 55 A30 0.04813 -0.02616 0.00080 0.36043 56 A31 0.02220 -0.05104 -0.00737 0.36810 57 A32 0.06535 0.01512 -0.00003 0.37075 58 A33 -0.13070 0.03832 0.01005 0.37438 59 A34 0.02542 0.00754 0.00061 0.41413 60 A35 0.05503 0.00955 0.00040 0.57797 61 A36 -0.04804 -0.00401 0.00079 0.60382 62 A37 -0.00903 0.00708 0.00017 1.10350 63 A38 0.01916 -0.00085 -0.00036 1.11770 64 A39 0.01118 -0.00291 0.000001000.00000 65 A40 0.02607 0.01014 0.000001000.00000 66 A41 -0.00014 -0.00198 0.000001000.00000 67 A42 -0.04664 0.00426 0.000001000.00000 68 A43 -0.00934 -0.01005 0.000001000.00000 69 A44 0.02024 0.02239 0.000001000.00000 70 A45 0.01651 0.00220 0.000001000.00000 71 A46 0.01835 -0.00890 0.000001000.00000 72 A47 -0.04242 -0.00459 0.000001000.00000 73 A48 -0.00998 -0.01137 0.000001000.00000 74 A49 -0.00103 -0.00171 0.000001000.00000 75 D1 -0.21835 0.07117 0.000001000.00000 76 D2 -0.11745 0.01329 0.000001000.00000 77 D3 0.12621 -0.04427 0.000001000.00000 78 D4 0.04889 0.09714 0.000001000.00000 79 D5 0.07130 -0.02940 0.000001000.00000 80 D6 0.01264 0.02093 0.000001000.00000 81 D7 -0.06467 0.16234 0.000001000.00000 82 D8 -0.04226 0.03580 0.000001000.00000 83 D9 0.22191 -0.06479 0.000001000.00000 84 D10 0.11749 -0.05618 0.000001000.00000 85 D11 -0.13328 0.03126 0.000001000.00000 86 D12 -0.06180 -0.10460 0.000001000.00000 87 D13 -0.06273 0.00184 0.000001000.00000 88 D14 -0.01815 0.02336 0.000001000.00000 89 D15 0.05333 -0.11250 0.000001000.00000 90 D16 0.05239 -0.00606 0.000001000.00000 91 D17 0.00139 0.00853 0.000001000.00000 92 D18 0.14744 -0.13656 0.000001000.00000 93 D19 0.08050 -0.05204 0.000001000.00000 94 D20 -0.14606 0.14426 0.000001000.00000 95 D21 -0.00001 -0.00083 0.000001000.00000 96 D22 -0.06695 0.08369 0.000001000.00000 97 D23 -0.08183 0.06257 0.000001000.00000 98 D24 0.06422 -0.08251 0.000001000.00000 99 D25 -0.00271 0.00201 0.000001000.00000 100 D26 0.00655 -0.00650 0.000001000.00000 101 D27 -0.07406 -0.00396 0.000001000.00000 102 D28 -0.11951 0.00850 0.000001000.00000 103 D29 0.07216 -0.00600 0.000001000.00000 104 D30 -0.00846 -0.00346 0.000001000.00000 105 D31 -0.05391 0.00900 0.000001000.00000 106 D32 0.14790 0.00598 0.000001000.00000 107 D33 0.06729 0.00853 0.000001000.00000 108 D34 0.02184 0.02099 0.000001000.00000 109 D35 -0.01973 0.00991 0.000001000.00000 110 D36 0.06133 0.00867 0.000001000.00000 111 D37 0.10334 -0.00361 0.000001000.00000 112 D38 -0.08201 0.01342 0.000001000.00000 113 D39 -0.00096 0.01218 0.000001000.00000 114 D40 0.04106 -0.00010 0.000001000.00000 115 D41 -0.15640 0.00568 0.000001000.00000 116 D42 -0.07534 0.00444 0.000001000.00000 117 D43 -0.03333 -0.00784 0.000001000.00000 118 D44 0.05935 0.00258 0.000001000.00000 119 D45 -0.00580 0.06013 0.000001000.00000 120 D46 0.08747 -0.06398 0.000001000.00000 121 D47 0.04417 -0.01382 0.000001000.00000 122 D48 -0.02097 0.04373 0.000001000.00000 123 D49 0.07230 -0.08039 0.000001000.00000 124 D50 0.00286 -0.05389 0.000001000.00000 125 D51 -0.00699 0.00022 0.000001000.00000 126 D52 0.01227 -0.03864 0.000001000.00000 127 D53 0.00242 0.01547 0.000001000.00000 128 D54 -0.02797 0.01147 0.000001000.00000 129 D55 -0.04412 0.01595 0.000001000.00000 130 D56 -0.05484 0.02429 0.000001000.00000 131 D57 -0.04559 0.06501 0.000001000.00000 132 D58 -0.06174 0.06949 0.000001000.00000 133 D59 -0.07246 0.07783 0.000001000.00000 134 D60 0.03200 -0.05445 0.000001000.00000 135 D61 0.01584 -0.04997 0.000001000.00000 136 D62 0.00512 -0.04163 0.000001000.00000 137 D63 -0.07863 0.06107 0.000001000.00000 138 D64 -0.06277 0.00846 0.000001000.00000 139 D65 0.00317 -0.00142 0.000001000.00000 140 D66 0.01903 -0.05403 0.000001000.00000 141 D67 -0.08581 0.14585 0.000001000.00000 142 D68 -0.06995 0.09325 0.000001000.00000 143 D69 0.06194 -0.02511 0.000001000.00000 144 D70 0.03418 -0.01226 0.000001000.00000 145 D71 0.05149 -0.01816 0.000001000.00000 146 D72 0.06039 -0.11306 0.000001000.00000 147 D73 0.03262 -0.10021 0.000001000.00000 148 D74 0.04993 -0.10611 0.000001000.00000 149 D75 -0.01381 0.03140 0.000001000.00000 150 D76 -0.04158 0.04424 0.000001000.00000 151 D77 -0.02426 0.03834 0.000001000.00000 152 D78 0.00127 0.00457 0.000001000.00000 153 D79 -0.00333 -0.01234 0.000001000.00000 154 D80 0.02952 -0.00030 0.000001000.00000 155 D81 0.01030 0.01454 0.000001000.00000 156 D82 0.00570 -0.00237 0.000001000.00000 157 D83 0.03855 0.00967 0.000001000.00000 158 D84 -0.02243 0.00853 0.000001000.00000 159 D85 -0.02703 -0.00838 0.000001000.00000 160 D86 0.00583 0.00366 0.000001000.00000 RFO step: Lambda0=1.026004204D-04 Lambda=-1.81820075D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04179497 RMS(Int)= 0.00073394 Iteration 2 RMS(Cart)= 0.00092620 RMS(Int)= 0.00015438 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00015438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63771 0.00074 0.00000 0.00065 0.00060 2.63830 R2 2.79073 0.00170 0.00000 0.00659 0.00654 2.79727 R3 2.25082 0.00003 0.00000 0.00003 0.00003 2.25085 R4 2.63614 0.00038 0.00000 0.00056 0.00058 2.63671 R5 2.80191 0.00126 0.00000 0.00025 0.00031 2.80222 R6 2.25163 -0.00018 0.00000 -0.00041 -0.00041 2.25122 R7 2.60029 0.00208 0.00000 -0.00496 -0.00503 2.59526 R8 2.00996 0.00010 0.00000 -0.00049 -0.00049 2.00947 R9 4.22866 0.00067 0.00000 0.02862 0.02854 4.25720 R10 2.00840 0.00028 0.00000 0.00071 0.00071 2.00911 R11 4.26078 0.00063 0.00000 0.01588 0.01590 4.27669 R12 2.56952 0.01287 0.00000 0.02484 0.02491 2.59443 R13 2.62518 0.00381 0.00000 0.01908 0.01921 2.64439 R14 2.02687 0.00059 0.00000 0.00116 0.00116 2.02803 R15 2.02952 0.00037 0.00000 0.00050 0.00050 2.03001 R16 2.87071 0.00148 0.00000 0.00115 0.00113 2.87185 R17 2.58245 0.00594 0.00000 0.00758 0.00764 2.59009 R18 2.02883 0.00020 0.00000 0.00054 0.00054 2.02938 R19 2.86421 0.00246 0.00000 0.00554 0.00553 2.86974 R20 2.02756 0.00041 0.00000 0.00059 0.00059 2.02815 R21 2.03551 -0.00020 0.00000 0.00177 0.00177 2.03728 R22 2.05072 -0.00050 0.00000 -0.00098 -0.00098 2.04974 R23 2.94328 0.00081 0.00000 0.00094 0.00091 2.94419 R24 2.03990 0.00006 0.00000 -0.00029 -0.00029 2.03962 R25 2.04990 0.00016 0.00000 0.00023 0.00023 2.05013 A1 1.85739 0.00079 0.00000 0.00293 0.00271 1.86010 A2 2.13557 -0.00079 0.00000 -0.00245 -0.00244 2.13313 A3 2.29021 0.00001 0.00000 -0.00033 -0.00032 2.28988 A4 1.92368 -0.00086 0.00000 -0.00092 -0.00101 1.92267 A5 1.86148 0.00149 0.00000 0.00245 0.00225 1.86373 A6 2.13330 -0.00103 0.00000 -0.00101 -0.00124 2.13206 A7 2.28690 -0.00034 0.00000 0.00054 0.00031 2.28721 A8 1.87896 -0.00097 0.00000 0.00230 0.00231 1.88127 A9 2.08370 0.00015 0.00000 0.00323 0.00314 2.08684 A10 1.71701 0.00064 0.00000 -0.01144 -0.01126 1.70575 A11 2.21205 0.00058 0.00000 0.00042 0.00046 2.21251 A12 1.88463 0.00104 0.00000 -0.00074 -0.00125 1.88337 A13 1.55780 -0.00100 0.00000 -0.00067 -0.00042 1.55738 A14 1.88928 -0.00031 0.00000 -0.00088 -0.00102 1.88826 A15 2.09274 -0.00060 0.00000 -0.00326 -0.00324 2.08950 A16 1.65729 0.00070 0.00000 0.01228 0.01253 1.66982 A17 2.20716 0.00056 0.00000 0.00303 0.00318 2.21033 A18 1.85444 0.00017 0.00000 0.00996 0.00945 1.86389 A19 1.60845 -0.00013 0.00000 -0.01760 -0.01742 1.59103 A20 2.07789 -0.00149 0.00000 -0.00188 -0.00207 2.07582 A21 2.08829 0.00159 0.00000 0.00651 0.00658 2.09487 A22 2.09003 -0.00013 0.00000 -0.00451 -0.00442 2.08561 A23 1.62964 -0.00029 0.00000 0.00283 0.00277 1.63241 A24 1.72992 0.00019 0.00000 -0.01302 -0.01288 1.71704 A25 1.71763 -0.00007 0.00000 0.00237 0.00221 1.71984 A26 2.08843 0.00010 0.00000 0.00668 0.00672 2.09515 A27 2.10145 -0.00038 0.00000 -0.00646 -0.00658 2.09488 A28 2.01831 0.00036 0.00000 0.00284 0.00293 2.02124 A29 1.65965 0.00055 0.00000 -0.00595 -0.00591 1.65374 A30 1.71608 0.00049 0.00000 -0.00336 -0.00324 1.71284 A31 1.73690 -0.00113 0.00000 -0.01015 -0.01028 1.72662 A32 2.08760 -0.00072 0.00000 0.00520 0.00523 2.09282 A33 2.07099 0.00065 0.00000 0.00954 0.00927 2.08025 A34 2.03389 0.00010 0.00000 -0.00590 -0.00588 2.02801 A35 2.07548 -0.00092 0.00000 -0.00111 -0.00132 2.07416 A36 2.08504 -0.00008 0.00000 -0.00087 -0.00085 2.08420 A37 2.09179 0.00108 0.00000 0.00526 0.00535 2.09713 A38 1.94414 0.00035 0.00000 0.00196 0.00208 1.94622 A39 1.86234 -0.00035 0.00000 -0.00794 -0.00768 1.85466 A40 1.95999 0.00052 0.00000 0.00557 0.00490 1.96489 A41 1.84973 0.00027 0.00000 0.00419 0.00410 1.85384 A42 1.93923 -0.00078 0.00000 0.00297 0.00316 1.94238 A43 1.90294 -0.00001 0.00000 -0.00762 -0.00744 1.89550 A44 1.95563 0.00148 0.00000 0.00839 0.00773 1.96337 A45 1.93669 0.00050 0.00000 0.00501 0.00532 1.94202 A46 1.85233 -0.00093 0.00000 -0.00261 -0.00248 1.84985 A47 1.95524 -0.00169 0.00000 -0.00811 -0.00800 1.94724 A48 1.90013 0.00013 0.00000 -0.00380 -0.00357 1.89655 A49 1.85780 0.00050 0.00000 0.00079 0.00067 1.85847 D1 -0.16291 0.00078 0.00000 0.03431 0.03441 -0.12851 D2 2.97143 0.00122 0.00000 0.05369 0.05380 3.02524 D3 0.12822 -0.00012 0.00000 -0.03182 -0.03191 0.09632 D4 2.84588 -0.00067 0.00000 -0.03325 -0.03324 2.81264 D5 -1.77292 -0.00050 0.00000 -0.04696 -0.04662 -1.81954 D6 -3.00523 -0.00061 0.00000 -0.05357 -0.05371 -3.05894 D7 -0.28757 -0.00117 0.00000 -0.05500 -0.05504 -0.34261 D8 1.37682 -0.00100 0.00000 -0.06871 -0.06842 1.30839 D9 0.13509 -0.00102 0.00000 -0.02379 -0.02392 0.11118 D10 -3.05933 0.00111 0.00000 0.01104 0.01083 -3.04850 D11 -0.05079 0.00087 0.00000 0.00290 0.00298 -0.04781 D12 -2.74079 0.00122 0.00000 -0.00860 -0.00865 -2.74944 D13 1.90368 0.00198 0.00000 -0.00185 -0.00224 1.90144 D14 -3.13314 -0.00149 0.00000 -0.03610 -0.03596 3.11408 D15 0.46005 -0.00115 0.00000 -0.04761 -0.04760 0.41245 D16 -1.17866 -0.00039 0.00000 -0.04086 -0.04119 -1.21985 D17 -0.04706 -0.00043 0.00000 0.01764 0.01761 -0.02945 D18 -2.72931 0.00055 0.00000 0.02124 0.02117 -2.70814 D19 1.71577 0.00030 0.00000 0.03490 0.03496 1.75073 D20 2.60013 -0.00101 0.00000 0.03124 0.03128 2.63141 D21 -0.08212 -0.00002 0.00000 0.03484 0.03484 -0.04728 D22 -1.92023 -0.00027 0.00000 0.04850 0.04863 -1.87160 D23 -1.88508 -0.00118 0.00000 0.02992 0.02989 -1.85518 D24 1.71586 -0.00019 0.00000 0.03352 0.03345 1.74931 D25 -0.12225 -0.00045 0.00000 0.04719 0.04724 -0.07501 D26 -2.84828 -0.00119 0.00000 -0.04476 -0.04468 -2.89297 D27 1.32383 -0.00066 0.00000 -0.04813 -0.04814 1.27569 D28 -0.75025 -0.00061 0.00000 -0.03840 -0.03854 -0.78879 D29 -0.89835 -0.00169 0.00000 -0.04714 -0.04708 -0.94543 D30 -3.00942 -0.00116 0.00000 -0.05051 -0.05053 -3.05995 D31 1.19968 -0.00111 0.00000 -0.04078 -0.04093 1.15875 D32 1.34727 -0.00122 0.00000 -0.04714 -0.04706 1.30021 D33 -0.76381 -0.00069 0.00000 -0.05051 -0.05051 -0.81432 D34 -2.83789 -0.00064 0.00000 -0.04078 -0.04091 -2.87880 D35 3.04916 0.00036 0.00000 -0.03577 -0.03578 3.01339 D36 -1.12632 0.00042 0.00000 -0.03043 -0.03038 -1.15670 D37 0.93011 0.00082 0.00000 -0.03013 -0.02998 0.90012 D38 1.11796 0.00040 0.00000 -0.04109 -0.04111 1.07684 D39 -3.05752 0.00047 0.00000 -0.03574 -0.03572 -3.09324 D40 -1.00110 0.00087 0.00000 -0.03544 -0.03532 -1.03642 D41 -1.13494 -0.00020 0.00000 -0.04006 -0.04011 -1.17505 D42 0.97277 -0.00013 0.00000 -0.03471 -0.03472 0.93805 D43 3.02919 0.00027 0.00000 -0.03441 -0.03432 2.99487 D44 -1.16839 0.00012 0.00000 -0.00647 -0.00627 -1.17465 D45 -2.95711 0.00006 0.00000 0.00578 0.00586 -2.95124 D46 0.60836 -0.00022 0.00000 -0.00313 -0.00320 0.60516 D47 1.72520 -0.00001 0.00000 -0.00658 -0.00647 1.71873 D48 -0.06352 -0.00007 0.00000 0.00567 0.00566 -0.05786 D49 -2.78124 -0.00035 0.00000 -0.00324 -0.00340 -2.78464 D50 -0.04138 0.00030 0.00000 0.02036 0.02027 -0.02110 D51 2.83555 0.00081 0.00000 0.03492 0.03478 2.87033 D52 -2.93471 0.00018 0.00000 0.01888 0.01889 -2.91583 D53 -0.05778 0.00069 0.00000 0.03344 0.03339 -0.02439 D54 -0.93195 -0.00057 0.00000 -0.05004 -0.05008 -0.98203 D55 -2.94312 -0.00087 0.00000 -0.05148 -0.05162 -2.99474 D56 1.25599 -0.00093 0.00000 -0.04028 -0.04041 1.21558 D57 -2.65910 -0.00009 0.00000 -0.05329 -0.05311 -2.71221 D58 1.61291 -0.00039 0.00000 -0.05473 -0.05465 1.55826 D59 -0.47115 -0.00045 0.00000 -0.04353 -0.04344 -0.51460 D60 0.89015 -0.00030 0.00000 -0.06287 -0.06282 0.82733 D61 -1.12103 -0.00060 0.00000 -0.06432 -0.06436 -1.18539 D62 3.07809 -0.00066 0.00000 -0.05311 -0.05315 3.02494 D63 1.18606 -0.00071 0.00000 -0.00570 -0.00591 1.18015 D64 -1.68982 -0.00105 0.00000 -0.01936 -0.01956 -1.70938 D65 2.97643 0.00004 0.00000 -0.01208 -0.01216 2.96426 D66 0.10054 -0.00030 0.00000 -0.02575 -0.02581 0.07473 D67 -0.62490 0.00013 0.00000 0.00743 0.00749 -0.61741 D68 2.78240 -0.00020 0.00000 -0.00624 -0.00616 2.77624 D69 -1.07987 0.00060 0.00000 -0.03948 -0.03927 -1.11913 D70 1.12015 -0.00012 0.00000 -0.03987 -0.03972 1.08043 D71 3.13144 0.00020 0.00000 -0.03788 -0.03765 3.09379 D72 0.68634 0.00075 0.00000 -0.04980 -0.04980 0.63654 D73 2.88635 0.00004 0.00000 -0.05019 -0.05025 2.83610 D74 -1.38554 0.00036 0.00000 -0.04820 -0.04819 -1.43373 D75 -2.90105 0.00062 0.00000 -0.02815 -0.02815 -2.92920 D76 -0.70104 -0.00009 0.00000 -0.02853 -0.02860 -0.72964 D77 1.31026 0.00023 0.00000 -0.02655 -0.02653 1.28372 D78 -0.14661 0.00048 0.00000 0.06527 0.06540 -0.08121 D79 -2.33648 -0.00003 0.00000 0.05837 0.05853 -2.27795 D80 1.89680 0.00029 0.00000 0.06463 0.06465 1.96145 D81 2.04402 0.00073 0.00000 0.07445 0.07445 2.11847 D82 -0.14585 0.00023 0.00000 0.06754 0.06759 -0.07827 D83 -2.19576 0.00054 0.00000 0.07380 0.07371 -2.12206 D84 -2.20679 0.00060 0.00000 0.07667 0.07676 -2.13002 D85 1.88652 0.00010 0.00000 0.06976 0.06990 1.95642 D86 -0.16339 0.00041 0.00000 0.07602 0.07602 -0.08737 Item Value Threshold Converged? Maximum Force 0.012874 0.000450 NO RMS Force 0.001385 0.000300 NO Maximum Displacement 0.184771 0.001800 NO RMS Displacement 0.041806 0.001200 NO Predicted change in Energy=-1.001254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.581858 -1.180755 -0.378871 2 8 0 2.126469 -0.069748 0.267845 3 6 0 1.578011 1.104410 -0.249241 4 6 0 0.504868 0.698311 -1.188574 5 6 0 0.493817 -0.673835 -1.245094 6 1 0 0.195067 1.369356 -1.953082 7 1 0 0.136223 -1.272999 -2.047258 8 8 0 1.959347 2.182736 0.083890 9 8 0 1.981913 -2.286230 -0.187580 10 6 0 -2.159070 -0.733123 -0.655228 11 6 0 -1.196763 -1.369599 0.088918 12 6 0 -1.253271 1.354510 0.057826 13 6 0 -2.179684 0.665836 -0.681144 14 1 0 -2.730253 -1.283483 -1.378128 15 1 0 -1.051041 -2.428978 -0.013364 16 1 0 -1.144998 2.414906 -0.072935 17 1 0 -2.748847 1.170693 -1.438138 18 6 0 -0.718735 -0.759127 1.395956 19 1 0 0.275410 -1.091874 1.647392 20 1 0 -1.372710 -1.147010 2.169512 21 6 0 -0.812566 0.796039 1.399479 22 1 0 0.110732 1.248501 1.727698 23 1 0 -1.573043 1.096363 2.112532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396130 0.000000 3 C 2.288842 1.395289 0.000000 4 C 2.312231 2.310986 1.482868 0.000000 5 C 1.480251 2.306395 2.308540 1.373354 0.000000 6 H 3.302180 3.276255 2.210386 1.063367 2.182917 7 H 2.209499 3.281553 3.311147 2.181582 1.063174 8 O 3.416096 2.266153 1.191293 2.436840 3.474762 9 O 1.191097 2.267400 3.415169 3.477231 2.435690 10 C 3.777736 4.433731 4.184152 3.070836 2.718320 11 C 2.824044 3.572884 3.732887 2.967118 2.263125 12 C 3.828345 3.673590 2.858846 2.252813 2.977264 13 C 4.201245 4.470415 3.807776 2.732281 3.043084 14 H 4.427569 5.269737 5.053470 3.798612 3.283900 15 H 2.936632 3.967570 4.410486 3.685364 2.642777 16 H 4.523064 4.122151 3.027088 2.629335 3.687816 17 H 5.040472 5.312041 4.487714 3.297286 3.735561 18 C 2.936070 3.137365 3.384448 3.209537 2.907353 19 H 2.412560 2.524740 3.180825 3.361565 2.930688 20 H 3.901905 4.125661 4.430125 4.266995 3.920121 21 C 3.578199 3.266207 2.920314 2.905719 3.295592 22 H 3.535976 2.816406 2.466162 2.993776 3.560845 23 H 4.620147 4.295239 3.937916 3.920901 4.321939 6 7 8 9 10 6 H 0.000000 7 H 2.644687 0.000000 8 O 2.814876 4.450581 0.000000 9 O 4.435440 2.809201 4.477260 0.000000 10 C 3.412742 2.738172 5.099989 4.447311 0.000000 11 C 3.689015 2.519809 4.751856 3.319736 1.372913 12 C 2.478237 3.642236 3.317763 4.876641 2.384771 13 C 2.784279 3.314932 4.474130 5.126128 1.399351 14 H 3.990692 2.943558 6.012031 4.962602 1.073187 15 H 4.443268 2.623473 5.508157 3.041305 2.125004 16 H 2.534542 4.374942 3.116963 5.647247 3.358198 17 H 2.995207 3.829659 5.050534 5.991186 2.141332 18 C 4.072043 3.584793 4.189057 3.483264 2.506511 19 H 4.362055 3.701705 4.000406 2.775925 3.370082 20 H 5.077972 4.480391 5.151662 4.255255 2.961220 21 C 3.547349 4.130511 3.367077 4.452893 2.893653 22 H 3.683729 4.539703 2.644291 4.434403 3.841507 23 H 4.441842 5.083239 4.215848 5.419425 3.369116 11 12 13 14 15 11 C 0.000000 12 C 2.724872 0.000000 13 C 2.387912 1.370617 0.000000 14 H 2.123966 3.347006 2.142138 0.000000 15 H 1.074235 3.789558 3.361196 2.448365 0.000000 16 H 3.788317 1.073900 2.121259 4.230205 4.845161 17 H 3.345736 2.123310 1.073251 2.454980 4.227311 18 C 1.519715 2.558082 2.911913 3.466511 2.210207 19 H 2.161774 3.293688 3.813018 4.269016 2.511062 20 H 2.099851 3.275833 3.473306 3.800960 2.551835 21 C 2.560305 1.518599 2.492981 3.964471 3.528984 22 H 3.354041 2.158753 3.374615 4.912056 4.231414 23 H 3.212097 2.095402 2.891019 4.380355 4.149693 16 17 18 19 20 16 H 0.000000 17 H 2.446257 0.000000 18 C 3.523326 3.984677 0.000000 19 H 4.156271 4.877072 1.078083 0.000000 20 H 4.215171 4.503403 1.084677 1.729724 0.000000 21 C 2.213424 3.455665 1.557998 2.193027 2.163827 22 H 2.485888 4.266822 2.197416 2.347535 2.852064 23 H 2.588058 3.741029 2.164756 2.901985 2.253020 21 22 23 21 C 0.000000 22 H 1.079319 0.000000 23 H 1.084880 1.733881 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507437 1.093933 -0.190062 2 8 0 -1.969713 -0.087425 0.392923 3 6 0 -1.372413 -1.190757 -0.217587 4 6 0 -0.352147 -0.661499 -1.154519 5 6 0 -0.419251 0.709704 -1.117080 6 1 0 -0.028457 -1.260860 -1.971062 7 1 0 -0.119754 1.380860 -1.885318 8 8 0 -1.682945 -2.309149 0.050642 9 8 0 -1.962554 2.159224 0.086952 10 6 0 2.242673 0.882085 -0.593904 11 6 0 1.269099 1.410784 0.216973 12 6 0 1.476324 -1.297333 -0.002315 13 6 0 2.340405 -0.508479 -0.716222 14 1 0 2.760422 1.511623 -1.292007 15 1 0 1.061590 2.464477 0.191412 16 1 0 1.423429 -2.351060 -0.202618 17 1 0 2.913906 -0.927864 -1.520635 18 6 0 0.865144 0.687608 1.491088 19 1 0 -0.138025 0.944936 1.790584 20 1 0 1.519347 1.059833 2.272108 21 6 0 1.045532 -0.856306 1.385510 22 1 0 0.159108 -1.382178 1.705889 23 1 0 1.842553 -1.159408 2.056219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2037900 0.8975123 0.6848395 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8730438988 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999616 0.017812 0.000115 0.021219 Ang= 3.18 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603425181 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000405929 -0.000091270 -0.000093672 2 8 0.000119516 -0.000027564 -0.000184033 3 6 0.000043353 0.000139983 0.000139536 4 6 0.000017197 0.000688099 0.000211560 5 6 -0.000786427 -0.000677673 0.000506001 6 1 -0.000036878 -0.000298763 -0.000240304 7 1 0.000626298 0.000138358 -0.000340477 8 8 -0.000062635 0.000019253 -0.000077469 9 8 -0.000482745 -0.000008988 0.000268329 10 6 0.000952125 0.001016929 0.001550077 11 6 -0.001104532 0.000982579 -0.001205455 12 6 -0.000573000 0.000174386 -0.000010483 13 6 0.000729313 -0.002117099 0.000021459 14 1 0.000348371 0.000092683 -0.000177936 15 1 -0.000132812 0.000113258 -0.000202005 16 1 0.000102506 0.000036942 0.000269157 17 1 -0.000365739 -0.000143842 0.000313443 18 6 0.000087693 -0.000087048 -0.000172233 19 1 0.000066075 -0.000283301 0.000252633 20 1 -0.000266896 0.000041669 -0.000267116 21 6 0.000115322 0.000006821 -0.000379187 22 1 0.000069184 0.000259154 -0.000222207 23 1 0.000128783 0.000025433 0.000040381 ------------------------------------------------------------------- Cartesian Forces: Max 0.002117099 RMS 0.000506127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001859228 RMS 0.000258494 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 17 18 19 22 23 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07264 0.00071 0.00552 0.00694 0.01310 Eigenvalues --- 0.01456 0.01702 0.02021 0.02248 0.02506 Eigenvalues --- 0.02732 0.02908 0.03321 0.03382 0.04502 Eigenvalues --- 0.04672 0.04782 0.05288 0.05405 0.06335 Eigenvalues --- 0.06907 0.07097 0.07406 0.07594 0.08336 Eigenvalues --- 0.08473 0.09162 0.10069 0.10498 0.11006 Eigenvalues --- 0.11492 0.13082 0.13350 0.14288 0.15456 Eigenvalues --- 0.15822 0.19913 0.21325 0.21944 0.24821 Eigenvalues --- 0.24991 0.25077 0.25843 0.29203 0.29569 Eigenvalues --- 0.30365 0.32246 0.35583 0.35654 0.35823 Eigenvalues --- 0.35829 0.35855 0.35895 0.36022 0.36045 Eigenvalues --- 0.36950 0.37075 0.38073 0.41729 0.57828 Eigenvalues --- 0.60423 1.10350 1.117711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R12 R7 1 0.54236 0.50213 0.24062 -0.17429 -0.17403 R17 D7 D67 D20 D18 1 -0.17164 0.16956 0.14409 0.14384 -0.14213 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07270 -0.01025 -0.00042 -0.07264 2 R2 -0.00191 0.00909 0.00080 0.00071 3 R3 -0.00011 -0.01091 0.00005 0.00552 4 R4 0.07458 -0.00752 -0.00059 0.00694 5 R5 0.00026 0.00099 -0.00018 0.01310 6 R6 -0.00012 -0.01012 0.00038 0.01456 7 R7 -0.00199 -0.17403 0.00021 0.01702 8 R8 0.00109 -0.00347 -0.00009 0.02021 9 R9 -0.39539 0.54236 -0.00015 0.02248 10 R10 0.00111 -0.00294 -0.00007 0.02506 11 R11 -0.41529 0.50213 0.00018 0.02732 12 R12 0.01334 -0.17429 0.00025 0.02908 13 R13 -0.24280 0.24062 0.00039 0.03321 14 R14 -0.00012 0.00133 0.00005 0.03382 15 R15 0.00035 0.00010 -0.00011 0.04502 16 R16 -0.02253 -0.00928 0.00016 0.04672 17 R17 0.01537 -0.17164 0.00019 0.04782 18 R18 0.00037 -0.00042 0.00003 0.05288 19 R19 -0.02509 -0.00700 -0.00001 0.05405 20 R20 -0.00012 0.00123 0.00021 0.06335 21 R21 0.00032 -0.00082 -0.00033 0.06907 22 R22 -0.00020 0.00094 0.00000 0.07097 23 R23 -0.08579 0.02155 0.00012 0.07406 24 R24 0.00024 -0.00082 -0.00006 0.07594 25 R25 -0.00022 0.00139 -0.00009 0.08336 26 A1 -0.07594 0.00656 0.00016 0.08473 27 A2 0.06514 -0.02065 0.00014 0.09162 28 A3 0.00945 0.01486 0.00018 0.10069 29 A4 0.04601 -0.03888 -0.00003 0.10498 30 A5 -0.07352 0.00440 -0.00019 0.11006 31 A6 0.06361 -0.02266 -0.00041 0.11492 32 A7 0.00785 0.01843 0.00065 0.13082 33 A8 0.03466 0.02162 -0.00083 0.13350 34 A9 -0.14433 0.00047 -0.00024 0.14288 35 A10 0.04423 -0.04925 -0.00004 0.15456 36 A11 0.06314 0.04172 0.00016 0.15822 37 A12 0.04005 -0.01341 -0.00015 0.19913 38 A13 -0.00167 -0.07104 0.00046 0.21325 39 A14 0.03776 0.01514 0.00032 0.21944 40 A15 -0.14270 0.01114 0.00006 0.24821 41 A16 0.04817 -0.06002 0.00010 0.24991 42 A17 0.05996 0.03783 0.00043 0.25077 43 A18 0.02537 0.00445 -0.00054 0.25843 44 A19 0.00954 -0.08261 0.00121 0.29203 45 A20 0.05421 0.00486 0.00027 0.29569 46 A21 -0.00807 0.00094 0.00028 0.30365 47 A22 -0.04849 -0.00704 -0.00012 0.32246 48 A23 0.02444 -0.02897 0.00070 0.35583 49 A24 0.03154 -0.03709 0.00034 0.35654 50 A25 0.02917 -0.04456 0.00003 0.35823 51 A26 0.06915 0.01020 -0.00008 0.35829 52 A27 -0.13024 0.02695 0.00017 0.35855 53 A28 0.02644 0.00723 0.00006 0.35895 54 A29 0.01687 -0.05724 -0.00010 0.36022 55 A30 0.04775 -0.02731 -0.00008 0.36045 56 A31 0.02122 -0.04857 0.00047 0.36950 57 A32 0.06729 0.01205 0.00000 0.37075 58 A33 -0.13135 0.03734 -0.00178 0.38073 59 A34 0.02725 0.00772 -0.00083 0.41729 60 A35 0.05597 0.00796 -0.00006 0.57828 61 A36 -0.04916 -0.00378 0.00024 0.60423 62 A37 -0.00932 0.00663 -0.00007 1.10350 63 A38 0.01909 -0.00112 -0.00005 1.11771 64 A39 0.01289 -0.00215 0.000001000.00000 65 A40 0.02527 0.01187 0.000001000.00000 66 A41 -0.00076 -0.00248 0.000001000.00000 67 A42 -0.04665 0.00133 0.000001000.00000 68 A43 -0.00922 -0.00883 0.000001000.00000 69 A44 0.02198 0.02159 0.000001000.00000 70 A45 0.01733 0.00261 0.000001000.00000 71 A46 0.01701 -0.00839 0.000001000.00000 72 A47 -0.04383 -0.00744 0.000001000.00000 73 A48 -0.00998 -0.00895 0.000001000.00000 74 A49 -0.00124 -0.00116 0.000001000.00000 75 D1 -0.22395 0.06671 0.000001000.00000 76 D2 -0.12110 0.00750 0.000001000.00000 77 D3 0.13122 -0.04069 0.000001000.00000 78 D4 0.05867 0.10334 0.000001000.00000 79 D5 0.07694 -0.02577 0.000001000.00000 80 D6 0.01603 0.02553 0.000001000.00000 81 D7 -0.05652 0.16956 0.000001000.00000 82 D8 -0.03825 0.04045 0.000001000.00000 83 D9 0.22624 -0.06256 0.000001000.00000 84 D10 0.12055 -0.05367 0.000001000.00000 85 D11 -0.13548 0.03198 0.000001000.00000 86 D12 -0.06598 -0.10722 0.000001000.00000 87 D13 -0.06487 0.00368 0.000001000.00000 88 D14 -0.01750 0.02262 0.000001000.00000 89 D15 0.05200 -0.11659 0.000001000.00000 90 D16 0.05311 -0.00569 0.000001000.00000 91 D17 0.00068 0.00572 0.000001000.00000 92 D18 0.14354 -0.14213 0.000001000.00000 93 D19 0.07898 -0.05390 0.000001000.00000 94 D20 -0.14364 0.14384 0.000001000.00000 95 D21 -0.00078 -0.00401 0.000001000.00000 96 D22 -0.06533 0.08421 0.000001000.00000 97 D23 -0.08043 0.05793 0.000001000.00000 98 D24 0.06243 -0.08991 0.000001000.00000 99 D25 -0.00213 -0.00169 0.000001000.00000 100 D26 0.00946 -0.00880 0.000001000.00000 101 D27 -0.07207 -0.00372 0.000001000.00000 102 D28 -0.11789 0.00720 0.000001000.00000 103 D29 0.07581 -0.00876 0.000001000.00000 104 D30 -0.00571 -0.00368 0.000001000.00000 105 D31 -0.05153 0.00724 0.000001000.00000 106 D32 0.15289 0.00435 0.000001000.00000 107 D33 0.07136 0.00943 0.000001000.00000 108 D34 0.02554 0.02035 0.000001000.00000 109 D35 -0.01650 0.01126 0.000001000.00000 110 D36 0.06446 0.00967 0.000001000.00000 111 D37 0.10696 -0.00295 0.000001000.00000 112 D38 -0.07984 0.01578 0.000001000.00000 113 D39 0.00112 0.01419 0.000001000.00000 114 D40 0.04362 0.00158 0.000001000.00000 115 D41 -0.15527 0.00720 0.000001000.00000 116 D42 -0.07430 0.00561 0.000001000.00000 117 D43 -0.03181 -0.00700 0.000001000.00000 118 D44 0.05986 0.00140 0.000001000.00000 119 D45 -0.00450 0.06040 0.000001000.00000 120 D46 0.08456 -0.06322 0.000001000.00000 121 D47 0.04235 -0.00521 0.000001000.00000 122 D48 -0.02200 0.05380 0.000001000.00000 123 D49 0.06705 -0.06983 0.000001000.00000 124 D50 0.00172 -0.05331 0.000001000.00000 125 D51 -0.01067 -0.00446 0.000001000.00000 126 D52 0.01339 -0.04788 0.000001000.00000 127 D53 0.00100 0.00097 0.000001000.00000 128 D54 -0.02529 0.01407 0.000001000.00000 129 D55 -0.04150 0.01882 0.000001000.00000 130 D56 -0.05262 0.02430 0.000001000.00000 131 D57 -0.04002 0.06883 0.000001000.00000 132 D58 -0.05623 0.07359 0.000001000.00000 133 D59 -0.06735 0.07906 0.000001000.00000 134 D60 0.03355 -0.05019 0.000001000.00000 135 D61 0.01734 -0.04543 0.000001000.00000 136 D62 0.00623 -0.03996 0.000001000.00000 137 D63 -0.07714 0.06157 0.000001000.00000 138 D64 -0.05891 0.01388 0.000001000.00000 139 D65 0.00319 -0.00265 0.000001000.00000 140 D66 0.02143 -0.05035 0.000001000.00000 141 D67 -0.08373 0.14409 0.000001000.00000 142 D68 -0.06550 0.09639 0.000001000.00000 143 D69 0.06385 -0.02194 0.000001000.00000 144 D70 0.03629 -0.01291 0.000001000.00000 145 D71 0.05316 -0.01772 0.000001000.00000 146 D72 0.06165 -0.10840 0.000001000.00000 147 D73 0.03410 -0.09936 0.000001000.00000 148 D74 0.05096 -0.10418 0.000001000.00000 149 D75 -0.01028 0.03373 0.000001000.00000 150 D76 -0.03783 0.04277 0.000001000.00000 151 D77 -0.02097 0.03795 0.000001000.00000 152 D78 -0.00015 0.00143 0.000001000.00000 153 D79 -0.00573 -0.01314 0.000001000.00000 154 D80 0.02744 -0.00187 0.000001000.00000 155 D81 0.00798 0.01029 0.000001000.00000 156 D82 0.00240 -0.00427 0.000001000.00000 157 D83 0.03557 0.00699 0.000001000.00000 158 D84 -0.02518 0.00271 0.000001000.00000 159 D85 -0.03075 -0.01186 0.000001000.00000 160 D86 0.00241 -0.00060 0.000001000.00000 RFO step: Lambda0=2.373348547D-06 Lambda=-5.98373909D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06710085 RMS(Int)= 0.00184862 Iteration 2 RMS(Cart)= 0.00239553 RMS(Int)= 0.00041672 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00041672 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63830 0.00021 0.00000 -0.00015 -0.00006 2.63824 R2 2.79727 -0.00004 0.00000 0.00319 0.00304 2.80031 R3 2.25085 -0.00011 0.00000 -0.00009 -0.00009 2.25076 R4 2.63671 0.00028 0.00000 0.00036 0.00057 2.63728 R5 2.80222 -0.00003 0.00000 -0.00290 -0.00286 2.79936 R6 2.25122 -0.00002 0.00000 -0.00029 -0.00029 2.25093 R7 2.59526 0.00006 0.00000 -0.00002 -0.00044 2.59483 R8 2.00947 -0.00001 0.00000 -0.00036 -0.00036 2.00911 R9 4.25720 -0.00001 0.00000 0.03574 0.03570 4.29290 R10 2.00911 -0.00003 0.00000 0.00044 0.00044 2.00955 R11 4.27669 -0.00035 0.00000 0.00927 0.00917 4.28586 R12 2.59443 -0.00186 0.00000 -0.02620 -0.02609 2.56834 R13 2.64439 -0.00163 0.00000 -0.01951 -0.01912 2.62527 R14 2.02803 -0.00011 0.00000 -0.00081 -0.00081 2.02722 R15 2.03001 -0.00011 0.00000 -0.00155 -0.00155 2.02846 R16 2.87185 -0.00026 0.00000 -0.00321 -0.00311 2.86874 R17 2.59009 -0.00015 0.00000 -0.00526 -0.00499 2.58510 R18 2.02938 0.00001 0.00000 -0.00003 -0.00003 2.02935 R19 2.86974 -0.00055 0.00000 -0.00309 -0.00331 2.86643 R20 2.02815 -0.00009 0.00000 -0.00082 -0.00082 2.02733 R21 2.03728 0.00021 0.00000 0.00405 0.00405 2.04133 R22 2.04974 -0.00004 0.00000 0.00029 0.00029 2.05003 R23 2.94419 0.00002 0.00000 0.00534 0.00518 2.94937 R24 2.03962 0.00010 0.00000 -0.00059 -0.00059 2.03903 R25 2.05013 -0.00006 0.00000 -0.00063 -0.00063 2.04949 A1 1.86010 -0.00015 0.00000 0.00189 0.00124 1.86134 A2 2.13313 0.00025 0.00000 0.00092 0.00102 2.13415 A3 2.28988 -0.00011 0.00000 -0.00316 -0.00302 2.28686 A4 1.92267 0.00013 0.00000 0.00285 0.00270 1.92537 A5 1.86373 -0.00019 0.00000 -0.00238 -0.00261 1.86113 A6 2.13206 0.00020 0.00000 0.00276 0.00287 2.13493 A7 2.28721 -0.00002 0.00000 -0.00037 -0.00025 2.28696 A8 1.88127 0.00011 0.00000 0.00508 0.00469 1.88596 A9 2.08684 0.00017 0.00000 0.00782 0.00797 2.09481 A10 1.70575 -0.00006 0.00000 -0.02199 -0.02109 1.68467 A11 2.21251 -0.00031 0.00000 -0.00977 -0.00949 2.20302 A12 1.88337 -0.00017 0.00000 -0.01088 -0.01229 1.87109 A13 1.55738 0.00029 0.00000 0.02340 0.02386 1.58124 A14 1.88826 0.00010 0.00000 -0.00255 -0.00271 1.88554 A15 2.08950 0.00005 0.00000 0.00382 0.00382 2.09332 A16 1.66982 -0.00006 0.00000 -0.00030 0.00030 1.67011 A17 2.21033 -0.00018 0.00000 -0.00697 -0.00684 2.20349 A18 1.86389 -0.00008 0.00000 0.01196 0.01067 1.87456 A19 1.59103 0.00019 0.00000 0.00118 0.00183 1.59286 A20 2.07582 0.00050 0.00000 0.00612 0.00542 2.08125 A21 2.09487 -0.00025 0.00000 -0.00066 -0.00031 2.09457 A22 2.08561 -0.00025 0.00000 -0.00322 -0.00294 2.08266 A23 1.63241 0.00022 0.00000 0.01374 0.01351 1.64592 A24 1.71704 -0.00011 0.00000 -0.00350 -0.00304 1.71400 A25 1.71984 -0.00007 0.00000 -0.00112 -0.00143 1.71841 A26 2.09515 -0.00001 0.00000 -0.00034 -0.00009 2.09506 A27 2.09488 -0.00003 0.00000 -0.00837 -0.00876 2.08611 A28 2.02124 0.00002 0.00000 0.00481 0.00497 2.02621 A29 1.65374 0.00000 0.00000 -0.00446 -0.00458 1.64916 A30 1.71284 0.00004 0.00000 0.00533 0.00572 1.71856 A31 1.72662 -0.00004 0.00000 -0.01662 -0.01710 1.70953 A32 2.09282 0.00039 0.00000 0.00580 0.00593 2.09875 A33 2.08025 -0.00026 0.00000 0.00607 0.00559 2.08585 A34 2.02801 -0.00012 0.00000 -0.00507 -0.00480 2.02320 A35 2.07416 0.00017 0.00000 0.00910 0.00858 2.08274 A36 2.08420 -0.00024 0.00000 -0.00530 -0.00502 2.07917 A37 2.09713 0.00010 0.00000 -0.00239 -0.00218 2.09495 A38 1.94622 0.00000 0.00000 -0.00314 -0.00270 1.94352 A39 1.85466 -0.00007 0.00000 -0.01282 -0.01241 1.84224 A40 1.96489 -0.00013 0.00000 0.00302 0.00148 1.96637 A41 1.85384 0.00000 0.00000 0.00079 0.00052 1.85436 A42 1.94238 0.00022 0.00000 0.01374 0.01402 1.95640 A43 1.89550 -0.00002 0.00000 -0.00313 -0.00254 1.89296 A44 1.96337 -0.00017 0.00000 -0.00011 -0.00194 1.96143 A45 1.94202 -0.00011 0.00000 -0.00114 -0.00052 1.94150 A46 1.84985 0.00003 0.00000 0.00000 0.00049 1.85034 A47 1.94724 0.00036 0.00000 0.00926 0.00960 1.95684 A48 1.89655 -0.00010 0.00000 -0.00259 -0.00186 1.89470 A49 1.85847 -0.00003 0.00000 -0.00641 -0.00669 1.85178 D1 -0.12851 0.00009 0.00000 0.03845 0.03884 -0.08967 D2 3.02524 0.00019 0.00000 0.06554 0.06616 3.09139 D3 0.09632 -0.00012 0.00000 -0.05489 -0.05498 0.04134 D4 2.81264 -0.00022 0.00000 -0.06882 -0.06883 2.74382 D5 -1.81954 -0.00003 0.00000 -0.06708 -0.06596 -1.88550 D6 -3.05894 -0.00023 0.00000 -0.08531 -0.08556 3.13869 D7 -0.34261 -0.00034 0.00000 -0.09924 -0.09940 -0.44201 D8 1.30839 -0.00014 0.00000 -0.09750 -0.09654 1.21185 D9 0.11118 -0.00003 0.00000 -0.00965 -0.01002 0.10116 D10 -3.04850 -0.00005 0.00000 -0.00898 -0.00951 -3.05801 D11 -0.04781 -0.00004 0.00000 -0.02556 -0.02541 -0.07323 D12 -2.74944 0.00012 0.00000 -0.02891 -0.02903 -2.77847 D13 1.90144 -0.00022 0.00000 -0.04476 -0.04583 1.85561 D14 3.11408 -0.00002 0.00000 -0.02636 -0.02603 3.08806 D15 0.41245 0.00014 0.00000 -0.02971 -0.02964 0.38282 D16 -1.21985 -0.00019 0.00000 -0.04556 -0.04644 -1.26629 D17 -0.02945 0.00009 0.00000 0.04876 0.04877 0.01932 D18 -2.70814 0.00012 0.00000 0.06045 0.06030 -2.64784 D19 1.75073 0.00002 0.00000 0.05225 0.05233 1.80306 D20 2.63141 0.00009 0.00000 0.05860 0.05870 2.69011 D21 -0.04728 0.00013 0.00000 0.07028 0.07024 0.02295 D22 -1.87160 0.00003 0.00000 0.06208 0.06226 -1.80934 D23 -1.85518 0.00018 0.00000 0.07602 0.07567 -1.77951 D24 1.74931 0.00022 0.00000 0.08771 0.08720 1.83651 D25 -0.07501 0.00012 0.00000 0.07951 0.07923 0.00422 D26 -2.89297 0.00042 0.00000 -0.05044 -0.05027 -2.94324 D27 1.27569 0.00001 0.00000 -0.05641 -0.05641 1.21928 D28 -0.78879 0.00014 0.00000 -0.04838 -0.04864 -0.83743 D29 -0.94543 0.00047 0.00000 -0.05673 -0.05658 -1.00200 D30 -3.05995 0.00007 0.00000 -0.06270 -0.06272 -3.12267 D31 1.15875 0.00019 0.00000 -0.05467 -0.05495 1.10380 D32 1.30021 0.00021 0.00000 -0.06046 -0.06026 1.23995 D33 -0.81432 -0.00020 0.00000 -0.06642 -0.06640 -0.88071 D34 -2.87880 -0.00007 0.00000 -0.05839 -0.05863 -2.93743 D35 3.01339 -0.00020 0.00000 -0.07320 -0.07367 2.93972 D36 -1.15670 -0.00018 0.00000 -0.07124 -0.07141 -1.22812 D37 0.90012 -0.00020 0.00000 -0.06737 -0.06735 0.83277 D38 1.07684 -0.00027 0.00000 -0.07303 -0.07327 1.00358 D39 -3.09324 -0.00024 0.00000 -0.07106 -0.07101 3.11893 D40 -1.03642 -0.00027 0.00000 -0.06720 -0.06695 -1.10337 D41 -1.17505 -0.00013 0.00000 -0.06923 -0.06956 -1.24461 D42 0.93805 -0.00010 0.00000 -0.06726 -0.06731 0.87074 D43 2.99487 -0.00013 0.00000 -0.06339 -0.06324 2.93163 D44 -1.17465 -0.00004 0.00000 -0.01337 -0.01289 -1.18754 D45 -2.95124 -0.00005 0.00000 -0.01751 -0.01750 -2.96874 D46 0.60516 0.00001 0.00000 -0.00794 -0.00815 0.59701 D47 1.71873 -0.00010 0.00000 -0.00368 -0.00321 1.71552 D48 -0.05786 -0.00011 0.00000 -0.00782 -0.00782 -0.06568 D49 -2.78464 -0.00006 0.00000 0.00175 0.00153 -2.78311 D50 -0.02110 0.00004 0.00000 0.04016 0.04033 0.01923 D51 2.87033 0.00020 0.00000 0.04612 0.04621 2.91654 D52 -2.91583 0.00010 0.00000 0.03016 0.03035 -2.88547 D53 -0.02439 0.00026 0.00000 0.03611 0.03623 0.01184 D54 -0.98203 0.00003 0.00000 -0.07352 -0.07379 -1.05582 D55 -2.99474 0.00008 0.00000 -0.06550 -0.06603 -3.06077 D56 1.21558 0.00023 0.00000 -0.05525 -0.05595 1.15963 D57 -2.71221 -0.00018 0.00000 -0.08700 -0.08668 -2.79889 D58 1.55826 -0.00013 0.00000 -0.07899 -0.07892 1.47934 D59 -0.51460 0.00001 0.00000 -0.06873 -0.06884 -0.58344 D60 0.82733 -0.00012 0.00000 -0.07681 -0.07669 0.75063 D61 -1.18539 -0.00008 0.00000 -0.06880 -0.06893 -1.25432 D62 3.02494 0.00007 0.00000 -0.05854 -0.05886 2.96608 D63 1.18015 -0.00009 0.00000 -0.01665 -0.01701 1.16314 D64 -1.70938 -0.00020 0.00000 -0.02223 -0.02254 -1.73193 D65 2.96426 0.00003 0.00000 -0.01189 -0.01184 2.95242 D66 0.07473 -0.00008 0.00000 -0.01748 -0.01737 0.05735 D67 -0.61741 0.00001 0.00000 0.00407 0.00449 -0.61292 D68 2.77624 -0.00010 0.00000 -0.00152 -0.00105 2.77519 D69 -1.11913 -0.00023 0.00000 -0.07275 -0.07198 -1.19111 D70 1.08043 0.00004 0.00000 -0.06137 -0.06107 1.01936 D71 3.09379 -0.00004 0.00000 -0.06954 -0.06897 3.02482 D72 0.63654 -0.00033 0.00000 -0.08633 -0.08617 0.55037 D73 2.83610 -0.00006 0.00000 -0.07494 -0.07526 2.76084 D74 -1.43373 -0.00013 0.00000 -0.08311 -0.08316 -1.51689 D75 -2.92920 -0.00022 0.00000 -0.06839 -0.06802 -2.99722 D76 -0.72964 0.00005 0.00000 -0.05701 -0.05711 -0.78674 D77 1.28372 -0.00003 0.00000 -0.06518 -0.06501 1.21872 D78 -0.08121 0.00007 0.00000 0.10522 0.10520 0.02399 D79 -2.27795 0.00006 0.00000 0.09945 0.09973 -2.17822 D80 1.96145 -0.00006 0.00000 0.10350 0.10348 2.06493 D81 2.11847 0.00014 0.00000 0.11434 0.11409 2.23256 D82 -0.07827 0.00013 0.00000 0.10857 0.10862 0.03035 D83 -2.12206 0.00001 0.00000 0.11262 0.11237 -2.00968 D84 -2.13002 0.00025 0.00000 0.12127 0.12125 -2.00878 D85 1.95642 0.00024 0.00000 0.11550 0.11578 2.07220 D86 -0.08737 0.00012 0.00000 0.11955 0.11954 0.03217 Item Value Threshold Converged? Maximum Force 0.001859 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.349295 0.001800 NO RMS Displacement 0.067054 0.001200 NO Predicted change in Energy=-4.071075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.580033 -1.127835 -0.303960 2 8 0 2.128296 0.021380 0.268583 3 6 0 1.572259 1.163361 -0.309664 4 6 0 0.500256 0.698553 -1.220257 5 6 0 0.515240 -0.674457 -1.229471 6 1 0 0.159533 1.328437 -2.006068 7 1 0 0.206492 -1.301315 -2.031068 8 8 0 1.947141 2.261151 -0.039227 9 8 0 1.940214 -2.222429 -0.002741 10 6 0 -2.156587 -0.721430 -0.670240 11 6 0 -1.215165 -1.380404 0.055465 12 6 0 -1.244149 1.342781 0.084606 13 6 0 -2.181239 0.667413 -0.648269 14 1 0 -2.723771 -1.245305 -1.415001 15 1 0 -1.080217 -2.437503 -0.073182 16 1 0 -1.137210 2.405985 -0.022100 17 1 0 -2.776865 1.190629 -1.371052 18 6 0 -0.756301 -0.805433 1.383390 19 1 0 0.198052 -1.214996 1.680640 20 1 0 -1.477194 -1.153282 2.115625 21 6 0 -0.754443 0.755268 1.394511 22 1 0 0.208286 1.158461 1.668082 23 1 0 -1.449926 1.095871 2.153808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396099 0.000000 3 C 2.291216 1.395589 0.000000 4 C 2.311106 2.307752 1.481356 0.000000 5 C 1.481859 2.308745 2.311041 1.373123 0.000000 6 H 3.308816 3.280010 2.213782 1.063177 2.177433 7 H 2.213507 3.275859 3.301997 2.177886 1.063407 8 O 3.419076 2.268070 1.191141 2.435164 3.476323 9 O 1.191050 2.267965 3.419527 3.476774 2.435495 10 C 3.776460 4.448975 4.193655 3.062301 2.730129 11 C 2.829506 3.631686 3.791279 2.981979 2.267977 12 C 3.772390 3.626752 2.849526 2.271706 2.981861 13 C 4.181941 4.453097 3.801232 2.741999 3.067476 14 H 4.446452 5.289754 5.047704 3.769730 3.294159 15 H 2.974125 4.056780 4.478591 3.694391 2.644016 16 H 4.466625 4.053933 2.994667 2.651830 3.698305 17 H 5.049407 5.302466 4.476848 3.317288 3.786363 18 C 2.899922 3.201143 3.487804 3.258818 2.908783 19 H 2.419939 2.692280 3.392100 3.488295 2.976834 20 H 3.898932 4.217932 4.532993 4.297407 3.922848 21 C 3.446832 3.180642 2.912781 2.900775 3.246766 22 H 3.316291 2.634006 2.402483 2.939262 3.442328 23 H 4.490672 4.184767 3.899597 3.917319 4.294475 6 7 8 9 10 6 H 0.000000 7 H 2.630290 0.000000 8 O 2.816730 4.437168 0.000000 9 O 4.448909 2.822827 4.483734 0.000000 10 C 3.369095 2.787878 5.112197 4.413879 0.000000 11 C 3.671175 2.526061 4.823907 3.266314 1.359107 12 C 2.518223 3.683976 3.323112 4.781058 2.379769 13 C 2.785639 3.389585 4.467042 5.074866 1.389236 14 H 3.909852 2.994849 6.000451 4.970111 1.072759 15 H 4.410819 2.603817 5.589580 3.028898 2.111861 16 H 2.603609 4.425559 3.087798 5.558159 3.352602 17 H 3.007435 3.942819 5.023546 5.980976 2.128814 18 C 4.108598 3.582094 4.328555 3.346704 2.487017 19 H 4.479102 3.712722 4.254510 2.623704 3.363714 20 H 5.081944 4.477921 5.294130 4.160436 2.899847 21 C 3.567606 4.109443 3.409083 4.252077 2.899972 22 H 3.678403 4.442321 2.674780 4.149896 3.820257 23 H 4.466432 5.099354 4.208010 5.211033 3.431792 11 12 13 14 15 11 C 0.000000 12 C 2.723495 0.000000 13 C 2.371097 1.367978 0.000000 14 H 2.111022 3.337108 2.130894 0.000000 15 H 1.073414 3.787125 3.344171 2.433738 0.000000 16 H 3.787986 1.073884 2.122432 4.217733 4.844093 17 H 3.329275 2.119271 1.072819 2.436908 4.210275 18 C 1.518069 2.557276 2.885717 3.448973 2.211374 19 H 2.160032 3.342079 3.824697 4.256873 2.490861 20 H 2.089140 3.226403 3.383743 3.745363 2.568597 21 C 2.562500 1.516850 2.493274 3.971637 3.529027 22 H 3.327550 2.156604 3.363992 4.886763 4.197999 23 H 3.254243 2.094017 2.927461 4.454232 4.192958 16 17 18 19 20 16 H 0.000000 17 H 2.446473 0.000000 18 C 3.526146 3.956500 0.000000 19 H 4.218265 4.893872 1.080227 0.000000 20 H 4.165794 4.397724 1.084828 1.731898 0.000000 21 C 2.208657 3.453704 1.560742 2.207047 2.164471 22 H 2.494673 4.260106 2.206436 2.373512 2.895738 23 H 2.559056 3.767544 2.165552 2.877468 2.249642 21 22 23 21 C 0.000000 22 H 1.079006 0.000000 23 H 1.084546 1.729022 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404127 1.171598 -0.213604 2 8 0 -1.977362 0.044971 0.379020 3 6 0 -1.472495 -1.118573 -0.203166 4 6 0 -0.406150 -0.695570 -1.140391 5 6 0 -0.375777 0.677090 -1.159048 6 1 0 -0.104045 -1.341462 -1.928998 7 1 0 -0.064282 1.288181 -1.971682 8 8 0 -1.877492 -2.201513 0.083257 9 8 0 -1.721019 2.279488 0.087659 10 6 0 2.307897 0.638571 -0.659037 11 6 0 1.405203 1.333171 0.082478 12 6 0 1.344471 -1.389226 0.130362 13 6 0 2.286944 -0.750154 -0.627726 14 1 0 2.875469 1.138489 -1.419798 15 1 0 1.302575 2.393336 -0.050694 16 1 0 1.199977 -2.448936 0.033605 17 1 0 2.848685 -1.297531 -1.359685 18 6 0 0.957122 0.782300 1.424230 19 1 0 0.023718 1.225328 1.739465 20 1 0 1.705241 1.110601 2.137945 21 6 0 0.903736 -0.777369 1.446500 22 1 0 -0.065526 -1.146502 1.744033 23 1 0 1.604229 -1.136104 2.192730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2033473 0.9038807 0.6876897 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8830870719 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.73D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998793 0.027919 0.001390 0.040384 Ang= 5.63 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603203185 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001573602 0.001048407 0.001223252 2 8 0.000006429 -0.000409245 0.000222903 3 6 -0.000832808 -0.000090391 -0.000496910 4 6 0.000411169 -0.002546461 -0.001386399 5 6 0.001575718 0.002506048 -0.000897845 6 1 0.000012983 0.000655017 0.000344472 7 1 -0.001280317 -0.000826086 0.000979141 8 8 0.000445658 -0.000313106 0.000098992 9 8 0.001717603 -0.000084468 -0.001062771 10 6 -0.006209209 -0.003945528 -0.004557651 11 6 0.006155017 -0.005034723 0.004736550 12 6 -0.000341759 0.000531968 0.001139118 13 6 -0.001163518 0.009173136 -0.002242593 14 1 -0.000445837 -0.000087447 -0.000326002 15 1 0.000763340 -0.000336610 0.000185181 16 1 -0.000122331 0.000020694 -0.000335989 17 1 0.000368326 0.000628235 -0.000544273 18 6 0.000383542 -0.000183900 0.001230817 19 1 -0.000801225 0.000926680 -0.000107593 20 1 0.000271586 0.000245397 0.000552948 21 6 0.000872161 -0.000621450 0.000485453 22 1 0.000001696 -0.000961182 0.000552974 23 1 -0.000214623 -0.000294984 0.000206226 ------------------------------------------------------------------- Cartesian Forces: Max 0.009173136 RMS 0.002063575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008737235 RMS 0.001107158 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 13 14 15 16 17 18 24 25 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 --- -0.07790 -0.00243 0.00144 0.01006 0.01204 Eigenvalues --- 0.01440 0.01679 0.01968 0.02272 0.02465 Eigenvalues --- 0.02633 0.02830 0.03215 0.03365 0.04501 Eigenvalues --- 0.04669 0.04814 0.05284 0.05411 0.06351 Eigenvalues --- 0.06901 0.07113 0.07383 0.07629 0.08369 Eigenvalues --- 0.08522 0.09222 0.10010 0.10587 0.11055 Eigenvalues --- 0.11515 0.13107 0.13439 0.14364 0.15485 Eigenvalues --- 0.15860 0.20052 0.21381 0.22053 0.24830 Eigenvalues --- 0.24984 0.25152 0.25929 0.29545 0.29866 Eigenvalues --- 0.30439 0.32389 0.35647 0.35726 0.35824 Eigenvalues --- 0.35830 0.35867 0.35896 0.36023 0.36047 Eigenvalues --- 0.36986 0.37075 0.38930 0.42490 0.57860 Eigenvalues --- 0.60421 1.10352 1.117751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 R17 1 0.56618 0.49332 0.25223 -0.18044 -0.17120 D67 D20 R12 D18 D72 1 0.14512 0.14439 -0.13490 -0.11999 -0.11452 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07501 -0.01581 0.00196 -0.07790 2 R2 -0.00074 0.00863 -0.00012 -0.00243 3 R3 -0.00008 -0.01001 -0.00025 0.00144 4 R4 0.07437 -0.00719 0.00091 0.01006 5 R5 -0.00200 -0.00119 0.00056 0.01204 6 R6 -0.00008 -0.01000 -0.00009 0.01440 7 R7 -0.00481 -0.18044 0.00023 0.01679 8 R8 0.00085 -0.00306 0.00053 0.01968 9 R9 -0.39068 0.56618 -0.00001 0.02272 10 R10 0.00084 -0.00221 0.00033 0.02465 11 R11 -0.41011 0.49332 -0.00061 0.02633 12 R12 0.01314 -0.13490 -0.00045 0.02830 13 R13 -0.24322 0.25223 -0.00027 0.03215 14 R14 -0.00007 0.00275 0.00016 0.03365 15 R15 0.00031 0.00079 0.00039 0.04501 16 R16 -0.02526 -0.00090 -0.00014 0.04669 17 R17 0.01329 -0.17120 -0.00002 0.04814 18 R18 0.00028 -0.00061 -0.00001 0.05284 19 R19 -0.02410 0.00332 -0.00022 0.05411 20 R20 -0.00007 0.00292 -0.00058 0.06351 21 R21 0.00014 -0.00426 0.00052 0.06901 22 R22 -0.00016 0.00122 -0.00037 0.07113 23 R23 -0.08720 0.01715 0.00002 0.07383 24 R24 0.00020 0.00022 0.00029 0.07629 25 R25 -0.00015 0.00138 0.00004 0.08369 26 A1 -0.07472 0.00433 -0.00092 0.08522 27 A2 0.06332 -0.01665 0.00012 0.09222 28 A3 0.00688 0.01386 0.00075 0.10010 29 A4 0.04912 -0.03923 -0.00025 0.10587 30 A5 -0.07560 0.00621 0.00033 0.11055 31 A6 0.06486 -0.02337 0.00102 0.11515 32 A7 0.00874 0.01725 -0.00070 0.13107 33 A8 0.03807 0.01901 0.00364 0.13439 34 A9 -0.14687 0.00173 0.00075 0.14364 35 A10 0.04204 -0.03423 0.00012 0.15485 36 A11 0.06441 0.03900 -0.00032 0.15860 37 A12 0.04123 -0.01169 0.00128 0.20052 38 A13 -0.00359 -0.07887 -0.00169 0.21381 39 A14 0.03792 0.01845 -0.00168 0.22053 40 A15 -0.14430 0.01133 -0.00036 0.24830 41 A16 0.04810 -0.07846 -0.00025 0.24984 42 A17 0.06217 0.02976 -0.00149 0.25152 43 A18 0.02389 0.00748 0.00224 0.25929 44 A19 0.00604 -0.05726 0.00129 0.29545 45 A20 0.05621 0.00191 -0.00469 0.29866 46 A21 -0.00871 0.00569 -0.00229 0.30439 47 A22 -0.05038 -0.00984 0.00017 0.32389 48 A23 0.02337 -0.03724 0.00030 0.35647 49 A24 0.03017 -0.03613 -0.00255 0.35726 50 A25 0.02806 -0.03927 -0.00014 0.35824 51 A26 0.06941 0.01310 0.00029 0.35830 52 A27 -0.13072 0.02734 -0.00109 0.35867 53 A28 0.02734 0.00601 -0.00029 0.35896 54 A29 0.01341 -0.04679 -0.00032 0.36023 55 A30 0.04679 -0.01762 0.00039 0.36047 56 A31 0.02159 -0.06967 -0.00140 0.36986 57 A32 0.06954 0.00261 0.00002 0.37075 58 A33 -0.13162 0.04365 0.00878 0.38930 59 A34 0.02793 0.00884 0.00630 0.42490 60 A35 0.05682 0.00497 -0.00045 0.57860 61 A36 -0.05033 -0.00223 -0.00091 0.60421 62 A37 -0.00945 0.00734 0.00036 1.10352 63 A38 0.01902 0.00422 -0.00007 1.11775 64 A39 0.01514 -0.00270 0.000001000.00000 65 A40 0.02384 0.01350 0.000001000.00000 66 A41 -0.00094 -0.00580 0.000001000.00000 67 A42 -0.04600 0.00168 0.000001000.00000 68 A43 -0.00955 -0.01310 0.000001000.00000 69 A44 0.02519 0.02369 0.000001000.00000 70 A45 0.01809 0.00498 0.000001000.00000 71 A46 0.01493 -0.00651 0.000001000.00000 72 A47 -0.04586 -0.00735 0.000001000.00000 73 A48 -0.01048 -0.01451 0.000001000.00000 74 A49 -0.00070 -0.00258 0.000001000.00000 75 D1 -0.23013 0.08756 0.000001000.00000 76 D2 -0.12353 0.05074 0.000001000.00000 77 D3 0.13703 -0.05915 0.000001000.00000 78 D4 0.07034 0.06970 0.000001000.00000 79 D5 0.08421 -0.04124 0.000001000.00000 80 D6 0.01903 -0.01888 0.000001000.00000 81 D7 -0.04765 0.10997 0.000001000.00000 82 D8 -0.03378 -0.00096 0.000001000.00000 83 D9 0.22938 -0.08027 0.000001000.00000 84 D10 0.12346 -0.07505 0.000001000.00000 85 D11 -0.13566 0.03745 0.000001000.00000 86 D12 -0.06838 -0.09575 0.000001000.00000 87 D13 -0.06542 0.01608 0.000001000.00000 88 D14 -0.01766 0.03218 0.000001000.00000 89 D15 0.04962 -0.10102 0.000001000.00000 90 D16 0.05258 0.01081 0.000001000.00000 91 D17 0.00034 0.01303 0.000001000.00000 92 D18 0.13935 -0.11999 0.000001000.00000 93 D19 0.07872 -0.06479 0.000001000.00000 94 D20 -0.14031 0.14439 0.000001000.00000 95 D21 -0.00130 0.01136 0.000001000.00000 96 D22 -0.06193 0.06656 0.000001000.00000 97 D23 -0.07861 0.04875 0.000001000.00000 98 D24 0.06039 -0.08428 0.000001000.00000 99 D25 -0.00024 -0.02908 0.000001000.00000 100 D26 0.01289 -0.00106 0.000001000.00000 101 D27 -0.07012 0.00991 0.000001000.00000 102 D28 -0.11541 0.02177 0.000001000.00000 103 D29 0.07966 0.00364 0.000001000.00000 104 D30 -0.00336 0.01461 0.000001000.00000 105 D31 -0.04865 0.02647 0.000001000.00000 106 D32 0.15835 0.01083 0.000001000.00000 107 D33 0.07534 0.02180 0.000001000.00000 108 D34 0.03005 0.03366 0.000001000.00000 109 D35 -0.01345 0.02530 0.000001000.00000 110 D36 0.06802 0.02442 0.000001000.00000 111 D37 0.11067 0.01227 0.000001000.00000 112 D38 -0.07749 0.03315 0.000001000.00000 113 D39 0.00398 0.03227 0.000001000.00000 114 D40 0.04663 0.02011 0.000001000.00000 115 D41 -0.15417 0.02282 0.000001000.00000 116 D42 -0.07270 0.02194 0.000001000.00000 117 D43 -0.03005 0.00978 0.000001000.00000 118 D44 0.06146 -0.01216 0.000001000.00000 119 D45 -0.00202 0.05019 0.000001000.00000 120 D46 0.08198 -0.07470 0.000001000.00000 121 D47 0.04096 -0.02415 0.000001000.00000 122 D48 -0.02252 0.03820 0.000001000.00000 123 D49 0.06148 -0.08669 0.000001000.00000 124 D50 0.00033 -0.04165 0.000001000.00000 125 D51 -0.01454 0.00534 0.000001000.00000 126 D52 0.01507 -0.03188 0.000001000.00000 127 D53 0.00020 0.01511 0.000001000.00000 128 D54 -0.02233 0.00321 0.000001000.00000 129 D55 -0.03899 0.00951 0.000001000.00000 130 D56 -0.04971 0.01977 0.000001000.00000 131 D57 -0.03406 0.06378 0.000001000.00000 132 D58 -0.05072 0.07008 0.000001000.00000 133 D59 -0.06144 0.08034 0.000001000.00000 134 D60 0.03477 -0.05775 0.000001000.00000 135 D61 0.01812 -0.05145 0.000001000.00000 136 D62 0.00739 -0.04119 0.000001000.00000 137 D63 -0.07545 0.04471 0.000001000.00000 138 D64 -0.05475 -0.00135 0.000001000.00000 139 D65 0.00244 -0.00424 0.000001000.00000 140 D66 0.02313 -0.05030 0.000001000.00000 141 D67 -0.08253 0.14512 0.000001000.00000 142 D68 -0.06184 0.09906 0.000001000.00000 143 D69 0.06539 -0.02836 0.000001000.00000 144 D70 0.03839 -0.01548 0.000001000.00000 145 D71 0.05494 -0.01971 0.000001000.00000 146 D72 0.06256 -0.11452 0.000001000.00000 147 D73 0.03557 -0.10164 0.000001000.00000 148 D74 0.05211 -0.10588 0.000001000.00000 149 D75 -0.00681 0.02662 0.000001000.00000 150 D76 -0.03381 0.03950 0.000001000.00000 151 D77 -0.01726 0.03527 0.000001000.00000 152 D78 -0.00086 0.01454 0.000001000.00000 153 D79 -0.00850 -0.00530 0.000001000.00000 154 D80 0.02564 0.01123 0.000001000.00000 155 D81 0.00659 0.03264 0.000001000.00000 156 D82 -0.00104 0.01281 0.000001000.00000 157 D83 0.03309 0.02933 0.000001000.00000 158 D84 -0.02728 0.01831 0.000001000.00000 159 D85 -0.03491 -0.00153 0.000001000.00000 160 D86 -0.00077 0.01500 0.000001000.00000 RFO step: Lambda0=4.922515488D-05 Lambda=-2.44114806D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08346663 RMS(Int)= 0.00271616 Iteration 2 RMS(Cart)= 0.00339219 RMS(Int)= 0.00112167 Iteration 3 RMS(Cart)= 0.00000366 RMS(Int)= 0.00112166 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63824 -0.00131 0.00000 0.00614 0.00605 2.64430 R2 2.80031 0.00028 0.00000 -0.00183 -0.00171 2.79860 R3 2.25076 0.00033 0.00000 -0.00173 -0.00173 2.24903 R4 2.63728 -0.00077 0.00000 -0.00101 -0.00114 2.63614 R5 2.79936 -0.00006 0.00000 0.00484 0.00480 2.80416 R6 2.25093 -0.00013 0.00000 -0.00172 -0.00172 2.24921 R7 2.59483 -0.00003 0.00000 -0.01536 -0.01553 2.57930 R8 2.00911 0.00013 0.00000 -0.00080 -0.00080 2.00831 R9 4.29290 0.00097 0.00000 -0.06222 -0.06241 4.23049 R10 2.00955 0.00012 0.00000 -0.00168 -0.00168 2.00786 R11 4.28586 0.00061 0.00000 0.05124 0.05117 4.33702 R12 2.56834 0.00874 0.00000 -0.03246 -0.03262 2.53572 R13 2.62527 0.00722 0.00000 0.02055 0.02056 2.64583 R14 2.02722 0.00050 0.00000 -0.00082 -0.00082 2.02640 R15 2.02846 0.00041 0.00000 0.00065 0.00065 2.02911 R16 2.86874 0.00129 0.00000 -0.01425 -0.01389 2.85485 R17 2.58510 0.00080 0.00000 -0.01115 -0.01098 2.57413 R18 2.02935 0.00004 0.00000 0.00078 0.00078 2.03013 R19 2.86643 0.00260 0.00000 -0.00414 -0.00421 2.86222 R20 2.02733 0.00047 0.00000 -0.00109 -0.00109 2.02624 R21 2.04133 -0.00109 0.00000 0.00241 0.00241 2.04374 R22 2.05003 0.00011 0.00000 -0.00100 -0.00100 2.04903 R23 2.94937 0.00009 0.00000 0.00478 0.00514 2.95452 R24 2.03903 -0.00022 0.00000 0.00087 0.00087 2.03989 R25 2.04949 0.00019 0.00000 0.00015 0.00015 2.04965 A1 1.86134 0.00067 0.00000 0.00528 0.00469 1.86603 A2 2.13415 -0.00087 0.00000 -0.00974 -0.01055 2.12360 A3 2.28686 0.00022 0.00000 0.00722 0.00635 2.29322 A4 1.92537 -0.00055 0.00000 -0.00981 -0.00960 1.91577 A5 1.86113 0.00084 0.00000 -0.00027 -0.00042 1.86071 A6 2.13493 -0.00096 0.00000 -0.00327 -0.00323 2.13170 A7 2.28696 0.00013 0.00000 0.00353 0.00362 2.29058 A8 1.88596 -0.00061 0.00000 0.00442 0.00422 1.89018 A9 2.09481 -0.00053 0.00000 -0.00170 -0.00189 2.09291 A10 1.68467 0.00019 0.00000 -0.06741 -0.06507 1.61959 A11 2.20302 0.00117 0.00000 0.01013 0.01044 2.21347 A12 1.87109 0.00063 0.00000 0.00576 0.00095 1.87204 A13 1.58124 -0.00086 0.00000 0.02555 0.02671 1.60795 A14 1.88554 -0.00035 0.00000 -0.00294 -0.00266 1.88289 A15 2.09332 -0.00033 0.00000 0.00080 0.00162 2.09493 A16 1.67011 -0.00001 0.00000 0.07134 0.07254 1.74266 A17 2.20349 0.00068 0.00000 0.02970 0.02686 2.23035 A18 1.87456 0.00066 0.00000 -0.00588 -0.01008 1.86448 A19 1.59286 -0.00065 0.00000 -0.10858 -0.10564 1.48722 A20 2.08125 -0.00171 0.00000 0.00178 0.00076 2.08201 A21 2.09457 0.00099 0.00000 -0.00158 -0.00114 2.09343 A22 2.08266 0.00064 0.00000 0.00300 0.00331 2.08597 A23 1.64592 -0.00090 0.00000 0.03160 0.03078 1.67670 A24 1.71400 0.00030 0.00000 -0.00754 -0.00575 1.70826 A25 1.71841 0.00031 0.00000 -0.03888 -0.04021 1.67820 A26 2.09506 0.00008 0.00000 -0.00852 -0.00858 2.08648 A27 2.08611 0.00000 0.00000 0.00843 0.00897 2.09509 A28 2.02621 0.00005 0.00000 0.00567 0.00528 2.03148 A29 1.64916 -0.00003 0.00000 -0.02971 -0.03050 1.61866 A30 1.71856 0.00026 0.00000 -0.03552 -0.03338 1.68518 A31 1.70953 -0.00047 0.00000 0.06043 0.05906 1.76858 A32 2.09875 -0.00145 0.00000 0.01994 0.01893 2.11768 A33 2.08585 0.00114 0.00000 -0.00787 -0.00719 2.07865 A34 2.02320 0.00041 0.00000 -0.00948 -0.00888 2.01433 A35 2.08274 -0.00103 0.00000 -0.00865 -0.00924 2.07350 A36 2.07917 0.00103 0.00000 0.00438 0.00442 2.08359 A37 2.09495 -0.00002 0.00000 0.00678 0.00710 2.10205 A38 1.94352 0.00018 0.00000 -0.01537 -0.01520 1.92832 A39 1.84224 0.00040 0.00000 0.01607 0.01619 1.85844 A40 1.96637 0.00021 0.00000 -0.01225 -0.01290 1.95346 A41 1.85436 -0.00003 0.00000 0.00654 0.00652 1.86088 A42 1.95640 -0.00077 0.00000 -0.00151 -0.00243 1.95397 A43 1.89296 0.00005 0.00000 0.00975 0.01075 1.90371 A44 1.96143 0.00134 0.00000 0.00729 0.00617 1.96761 A45 1.94150 0.00040 0.00000 0.00332 0.00366 1.94516 A46 1.85034 -0.00039 0.00000 -0.01517 -0.01477 1.83557 A47 1.95684 -0.00158 0.00000 -0.01237 -0.01257 1.94427 A48 1.89470 -0.00004 0.00000 0.00669 0.00763 1.90233 A49 1.85178 0.00026 0.00000 0.01045 0.01030 1.86208 D1 -0.08967 -0.00013 0.00000 -0.03154 -0.03085 -0.12052 D2 3.09139 -0.00082 0.00000 -0.09678 -0.09524 2.99615 D3 0.04134 0.00026 0.00000 0.02106 0.02074 0.06208 D4 2.74382 0.00044 0.00000 0.08503 0.08405 2.82787 D5 -1.88550 -0.00036 0.00000 0.00063 0.00345 -1.88205 D6 3.13869 0.00101 0.00000 0.09363 0.09325 -3.05124 D7 -0.44201 0.00119 0.00000 0.15760 0.15656 -0.28545 D8 1.21185 0.00038 0.00000 0.07321 0.07596 1.28781 D9 0.10116 -0.00001 0.00000 0.02935 0.02854 0.12970 D10 -3.05801 0.00027 0.00000 0.02872 0.02731 -3.03070 D11 -0.07323 0.00017 0.00000 -0.01631 -0.01591 -0.08914 D12 -2.77847 -0.00020 0.00000 -0.04553 -0.04592 -2.82438 D13 1.85561 0.00077 0.00000 -0.03536 -0.03867 1.81694 D14 3.08806 -0.00013 0.00000 -0.01550 -0.01443 3.07363 D15 0.38282 -0.00050 0.00000 -0.04472 -0.04443 0.33839 D16 -1.26629 0.00047 0.00000 -0.03456 -0.03718 -1.30348 D17 0.01932 -0.00027 0.00000 -0.00298 -0.00303 0.01629 D18 -2.64784 -0.00011 0.00000 -0.06197 -0.06367 -2.71151 D19 1.80306 -0.00016 0.00000 0.07356 0.07336 1.87641 D20 2.69011 -0.00046 0.00000 0.02464 0.02552 2.71563 D21 0.02295 -0.00030 0.00000 -0.03435 -0.03512 -0.01217 D22 -1.80934 -0.00035 0.00000 0.10118 0.10191 -1.70743 D23 -1.77951 -0.00050 0.00000 0.06865 0.06781 -1.71170 D24 1.83651 -0.00034 0.00000 0.00966 0.00717 1.84368 D25 0.00422 -0.00038 0.00000 0.14519 0.14420 0.14842 D26 -2.94324 -0.00182 0.00000 -0.12246 -0.12242 -3.06566 D27 1.21928 -0.00036 0.00000 -0.12982 -0.13063 1.08865 D28 -0.83743 -0.00073 0.00000 -0.12621 -0.12673 -0.96416 D29 -1.00200 -0.00225 0.00000 -0.14170 -0.14132 -1.14332 D30 -3.12267 -0.00080 0.00000 -0.14906 -0.14952 3.01099 D31 1.10380 -0.00117 0.00000 -0.14545 -0.14562 0.95818 D32 1.23995 -0.00117 0.00000 -0.11896 -0.11852 1.12143 D33 -0.88071 0.00028 0.00000 -0.12633 -0.12673 -1.00744 D34 -2.93743 -0.00009 0.00000 -0.12271 -0.12283 -3.06025 D35 2.93972 0.00051 0.00000 -0.11220 -0.11149 2.82823 D36 -1.22812 0.00045 0.00000 -0.11550 -0.11464 -1.34276 D37 0.83277 0.00066 0.00000 -0.12089 -0.11961 0.71316 D38 1.00358 0.00074 0.00000 -0.13438 -0.13385 0.86972 D39 3.11893 0.00069 0.00000 -0.13768 -0.13701 2.98192 D40 -1.10337 0.00089 0.00000 -0.14307 -0.14198 -1.24535 D41 -1.24461 0.00009 0.00000 -0.11935 -0.12150 -1.36611 D42 0.87074 0.00003 0.00000 -0.12264 -0.12465 0.74609 D43 2.93163 0.00024 0.00000 -0.12803 -0.12962 2.80201 D44 -1.18754 0.00025 0.00000 0.06630 0.06834 -1.11920 D45 -2.96874 0.00043 0.00000 0.05766 0.05830 -2.91044 D46 0.59701 0.00007 0.00000 0.04145 0.04167 0.63868 D47 1.71552 -0.00007 0.00000 0.08194 0.08316 1.79868 D48 -0.06568 0.00011 0.00000 0.07329 0.07312 0.00745 D49 -2.78311 -0.00024 0.00000 0.05709 0.05650 -2.72662 D50 0.01923 -0.00036 0.00000 -0.05172 -0.05179 -0.03255 D51 2.91654 -0.00042 0.00000 -0.03929 -0.04019 2.87635 D52 -2.88547 -0.00010 0.00000 -0.06662 -0.06593 -2.95141 D53 0.01184 -0.00016 0.00000 -0.05419 -0.05434 -0.04250 D54 -1.05582 -0.00036 0.00000 0.05722 0.05574 -1.00008 D55 -3.06077 -0.00064 0.00000 0.04801 0.04658 -3.01420 D56 1.15963 -0.00107 0.00000 0.03280 0.03054 1.19017 D57 -2.79889 0.00051 0.00000 0.04131 0.04178 -2.75711 D58 1.47934 0.00023 0.00000 0.03211 0.03261 1.51195 D59 -0.58344 -0.00020 0.00000 0.01690 0.01658 -0.56687 D60 0.75063 0.00017 0.00000 0.02914 0.02898 0.77961 D61 -1.25432 -0.00012 0.00000 0.01993 0.01981 -1.23451 D62 2.96608 -0.00055 0.00000 0.00472 0.00378 2.96986 D63 1.16314 0.00017 0.00000 0.06732 0.06511 1.22825 D64 -1.73193 0.00008 0.00000 0.05515 0.05380 -1.67812 D65 2.95242 0.00015 0.00000 0.01145 0.01029 2.96271 D66 0.05735 0.00006 0.00000 -0.00072 -0.00101 0.05634 D67 -0.61292 0.00051 0.00000 0.01607 0.01584 -0.59708 D68 2.77519 0.00043 0.00000 0.00390 0.00453 2.77973 D69 -1.19111 0.00081 0.00000 0.04176 0.04393 -1.14719 D70 1.01936 0.00007 0.00000 0.03362 0.03490 1.05426 D71 3.02482 0.00036 0.00000 0.03911 0.04055 3.06538 D72 0.55037 0.00076 0.00000 0.04118 0.04142 0.59178 D73 2.76084 0.00002 0.00000 0.03304 0.03239 2.79323 D74 -1.51689 0.00031 0.00000 0.03853 0.03805 -1.47884 D75 -2.99722 0.00066 0.00000 0.05256 0.05323 -2.94399 D76 -0.78674 -0.00008 0.00000 0.04442 0.04420 -0.74254 D77 1.21872 0.00021 0.00000 0.04991 0.04986 1.26858 D78 0.02399 0.00033 0.00000 -0.05395 -0.05413 -0.03014 D79 -2.17822 -0.00002 0.00000 -0.05431 -0.05385 -2.23206 D80 2.06493 0.00060 0.00000 -0.06411 -0.06385 2.00108 D81 2.23256 0.00012 0.00000 -0.08600 -0.08663 2.14593 D82 0.03035 -0.00023 0.00000 -0.08636 -0.08635 -0.05600 D83 -2.00968 0.00040 0.00000 -0.09616 -0.09635 -2.10603 D84 -2.00878 -0.00033 0.00000 -0.07276 -0.07326 -2.08204 D85 2.07220 -0.00067 0.00000 -0.07312 -0.07298 1.99923 D86 0.03217 -0.00005 0.00000 -0.08292 -0.08298 -0.05081 Item Value Threshold Converged? Maximum Force 0.008737 0.000450 NO RMS Force 0.001107 0.000300 NO Maximum Displacement 0.297855 0.001800 NO RMS Displacement 0.083655 0.001200 NO Predicted change in Energy=-1.148297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.622524 -1.050383 -0.232217 2 8 0 2.114644 0.152014 0.287497 3 6 0 1.530550 1.228628 -0.380121 4 6 0 0.477467 0.662092 -1.258755 5 6 0 0.541062 -0.699114 -1.181048 6 1 0 0.096010 1.236792 -2.067243 7 1 0 0.214925 -1.408345 -1.901859 8 8 0 1.873192 2.352570 -0.190369 9 8 0 2.084147 -2.101786 0.080629 10 6 0 -2.188717 -0.678430 -0.664553 11 6 0 -1.283196 -1.381210 0.033076 12 6 0 -1.170417 1.328826 0.101989 13 6 0 -2.127819 0.720304 -0.652056 14 1 0 -2.814224 -1.173639 -1.381068 15 1 0 -1.186821 -2.437002 -0.137135 16 1 0 -0.979592 2.382731 0.018410 17 1 0 -2.677422 1.277355 -1.385084 18 6 0 -0.791475 -0.868212 1.366238 19 1 0 0.167425 -1.305171 1.609587 20 1 0 -1.493349 -1.225885 2.111321 21 6 0 -0.750297 0.694055 1.411433 22 1 0 0.215672 1.053458 1.732333 23 1 0 -1.471555 1.045253 2.141405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.399302 0.000000 3 C 2.285657 1.394983 0.000000 4 C 2.301631 2.308988 1.483896 0.000000 5 C 1.480956 2.314564 2.310144 1.364905 0.000000 6 H 3.305864 3.285792 2.214578 1.062752 2.175119 7 H 2.212956 3.291950 3.316652 2.183854 1.062516 8 O 3.412430 2.264752 1.190233 2.438691 3.474017 9 O 1.190133 2.263480 3.407407 3.466178 2.437300 10 C 3.853675 4.484969 4.189358 3.042796 2.778288 11 C 2.936500 3.736418 3.859942 2.990626 2.295053 12 C 3.684135 3.494413 2.745486 2.238679 2.947522 13 C 4.168533 4.382260 3.703513 2.675629 3.068796 14 H 4.584734 5.369842 5.064568 3.770955 3.394573 15 H 3.134353 4.216988 4.569463 3.692190 2.663755 16 H 4.315101 3.823977 2.791343 2.591288 3.639898 17 H 5.023644 5.198828 4.326587 3.216804 3.782420 18 C 2.900971 3.263444 3.583059 3.292815 2.879742 19 H 2.361031 2.768207 3.498169 3.491939 2.880027 20 H 3.902772 4.271130 4.623406 4.336587 3.905894 21 C 3.372673 3.124888 2.949186 2.939104 3.213952 22 H 3.203879 2.550735 2.494405 3.027923 3.415433 23 H 4.427086 4.134691 3.924838 3.937841 4.258185 6 7 8 9 10 6 H 0.000000 7 H 2.652968 0.000000 8 O 2.815314 4.452362 0.000000 9 O 4.439836 2.811603 4.467576 0.000000 10 C 3.294782 2.800213 5.090276 4.564932 0.000000 11 C 3.628703 2.447259 4.894265 3.443907 1.341847 12 C 2.513539 3.664244 3.224450 4.728821 2.377730 13 C 2.686062 3.403175 4.345750 5.122664 1.400115 14 H 3.840635 3.082540 5.985298 5.195388 1.072327 15 H 4.343700 2.477353 5.683882 3.295303 2.091540 16 H 2.611522 4.414358 2.860573 5.431506 3.361417 17 H 2.856380 3.980667 4.826128 6.019921 2.140816 18 C 4.124010 3.461941 4.460595 3.382854 2.472329 19 H 4.470543 3.513282 4.419112 2.578009 3.334054 20 H 5.104041 4.365444 5.425561 4.205876 2.913540 21 C 3.621048 4.040995 3.492726 4.197838 2.874454 22 H 3.805879 4.389513 2.851640 4.021802 3.811244 23 H 4.495183 5.021189 4.281773 5.176260 3.370283 11 12 13 14 15 11 C 0.000000 12 C 2.713257 0.000000 13 C 2.366253 1.362169 0.000000 14 H 2.094501 3.341241 2.142342 0.000000 15 H 1.073758 3.773448 3.334547 2.406636 0.000000 16 H 3.776194 1.074297 2.128759 4.239361 4.826693 17 H 3.320092 2.117805 1.072240 2.454813 4.192340 18 C 1.510721 2.562986 2.895291 3.425272 2.208513 19 H 2.143704 3.316717 3.806012 4.225109 2.483155 20 H 2.094610 3.266228 3.438962 3.734196 2.572220 21 C 2.547660 1.514621 2.481178 3.942859 3.520246 22 H 3.325911 2.157566 3.359800 4.881956 4.200620 23 H 3.219977 2.080941 2.887854 4.374250 4.171201 16 17 18 19 20 16 H 0.000000 17 H 2.464604 0.000000 18 C 3.524295 3.966109 0.000000 19 H 4.177094 4.871411 1.081500 0.000000 20 H 4.203133 4.460167 1.084300 1.736719 0.000000 21 C 2.201071 3.445948 1.563463 2.208706 2.174429 22 H 2.476521 4.258921 2.200269 2.362314 2.873985 23 H 2.556948 3.734182 2.173647 2.914375 2.271442 21 22 23 21 C 0.000000 22 H 1.079464 0.000000 23 H 1.084626 1.736128 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389037 1.177916 -0.211581 2 8 0 -1.960156 0.062991 0.411966 3 6 0 -1.484030 -1.105585 -0.182770 4 6 0 -0.415453 -0.695858 -1.127341 5 6 0 -0.367660 0.667931 -1.154945 6 1 0 -0.105251 -1.359774 -1.897037 7 1 0 -0.007304 1.291092 -1.936453 8 8 0 -1.909697 -2.179922 0.102294 9 8 0 -1.755646 2.284390 0.028687 10 6 0 2.365795 0.462795 -0.702146 11 6 0 1.540403 1.288532 -0.040755 12 6 0 1.213344 -1.389989 0.242653 13 6 0 2.193629 -0.921209 -0.578802 14 1 0 3.007443 0.849052 -1.469596 15 1 0 1.523780 2.332642 -0.290782 16 1 0 0.936459 -2.427986 0.246281 17 1 0 2.675007 -1.575635 -1.278588 18 6 0 1.048865 0.920561 1.339559 19 1 0 0.135597 1.451947 1.570234 20 1 0 1.798818 1.275133 2.037810 21 6 0 0.884235 -0.625077 1.507831 22 1 0 -0.097469 -0.878569 1.878290 23 1 0 1.596364 -0.977664 2.246050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2099427 0.8993404 0.6855941 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.3399514396 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.68D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999533 0.027055 -0.002403 0.013998 Ang= 3.50 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.601429390 A.U. after 16 cycles NFock= 16 Conv=0.47D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004056717 0.001231390 -0.003800800 2 8 -0.002629087 0.000298963 -0.002413874 3 6 0.002355717 -0.001571203 0.002070173 4 6 0.003334175 0.000598445 -0.000473153 5 6 0.001977746 -0.002197568 -0.000822906 6 1 0.000213810 0.000392085 0.000016065 7 1 0.001969155 0.001330636 -0.001764851 8 8 -0.000894913 0.001813529 -0.000663207 9 8 -0.002035065 -0.002505725 0.001893026 10 6 -0.016479233 0.008615890 -0.014012376 11 6 0.009262978 -0.016554042 0.014286834 12 6 -0.002050144 0.005046492 0.001420935 13 6 -0.005245949 0.003125584 0.000391046 14 1 0.001346388 0.001136790 -0.003375113 15 1 -0.000278878 -0.000957524 0.002203363 16 1 -0.001947628 -0.000010795 -0.001317607 17 1 -0.000260337 0.000452421 -0.000580028 18 6 0.006450335 0.001871433 0.001277409 19 1 -0.002582569 0.001345761 0.002532109 20 1 -0.000087875 0.000698889 0.000318281 21 6 0.002853880 -0.002236384 0.001333575 22 1 -0.000034798 -0.000773418 0.000437423 23 1 0.000705575 -0.001151649 0.001043675 ------------------------------------------------------------------- Cartesian Forces: Max 0.016554042 RMS 0.004486270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024262723 RMS 0.002394257 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 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 --- -0.07796 -0.00031 0.00178 0.01072 0.01374 Eigenvalues --- 0.01489 0.01785 0.02063 0.02214 0.02455 Eigenvalues --- 0.02637 0.02832 0.03300 0.03422 0.04568 Eigenvalues --- 0.04688 0.04836 0.05285 0.05437 0.06337 Eigenvalues --- 0.06974 0.07213 0.07461 0.07637 0.08263 Eigenvalues --- 0.08507 0.09118 0.09876 0.10533 0.11111 Eigenvalues --- 0.11531 0.13006 0.13502 0.14374 0.15516 Eigenvalues --- 0.15896 0.20026 0.21411 0.22005 0.24846 Eigenvalues --- 0.24995 0.25145 0.25939 0.29527 0.29962 Eigenvalues --- 0.30440 0.32595 0.35647 0.35749 0.35824 Eigenvalues --- 0.35830 0.35877 0.35898 0.36024 0.36047 Eigenvalues --- 0.36991 0.37075 0.39137 0.42502 0.57794 Eigenvalues --- 0.60441 1.10352 1.117781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 R17 1 0.56418 0.49705 0.25196 -0.18002 -0.17013 D20 D67 R12 D18 D7 1 0.14526 0.14433 -0.13980 -0.12559 0.11681 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07534 -0.01582 0.00188 -0.07796 2 R2 -0.00036 0.00846 0.00070 -0.00031 3 R3 -0.00004 -0.01011 0.00000 0.00178 4 R4 0.07467 -0.00732 -0.00041 0.01072 5 R5 -0.00267 -0.00035 -0.00162 0.01374 6 R6 -0.00004 -0.01008 -0.00155 0.01489 7 R7 -0.00489 -0.18002 0.00263 0.01785 8 R8 0.00093 -0.00307 0.00434 0.02063 9 R9 -0.39186 0.56418 -0.00136 0.02214 10 R10 0.00094 -0.00226 -0.00032 0.02455 11 R11 -0.41200 0.49705 -0.00146 0.02637 12 R12 0.01600 -0.13980 0.00249 0.02832 13 R13 -0.24380 0.25196 -0.00330 0.03300 14 R14 -0.00005 0.00264 -0.00234 0.03422 15 R15 0.00031 0.00076 0.00079 0.04568 16 R16 -0.02627 -0.00054 -0.00001 0.04688 17 R17 0.01234 -0.17013 0.00091 0.04836 18 R18 0.00028 -0.00056 -0.00027 0.05285 19 R19 -0.02231 0.00109 0.00088 0.05437 20 R20 -0.00005 0.00283 0.00136 0.06337 21 R21 0.00009 -0.00399 0.00028 0.06974 22 R22 -0.00015 0.00118 -0.00069 0.07213 23 R23 -0.08720 0.01716 -0.00038 0.07461 24 R24 0.00019 0.00026 -0.00058 0.07637 25 R25 -0.00016 0.00137 -0.00069 0.08263 26 A1 -0.07423 0.00415 -0.00143 0.08507 27 A2 0.06635 -0.01810 0.00193 0.09118 28 A3 0.01070 0.01292 0.00192 0.09876 29 A4 0.04547 -0.03825 0.00022 0.10533 30 A5 -0.07846 0.00795 0.00306 0.11111 31 A6 0.06630 -0.02440 -0.00154 0.11531 32 A7 0.01003 0.01655 0.00063 0.13006 33 A8 0.04082 0.01716 -0.00007 0.13502 34 A9 -0.14492 -0.00080 0.00153 0.14374 35 A10 0.03951 -0.03356 -0.00043 0.15516 36 A11 0.06205 0.03934 0.00069 0.15896 37 A12 0.04313 -0.00932 0.00193 0.20026 38 A13 -0.00492 -0.08149 -0.00228 0.21411 39 A14 0.03340 0.02045 0.00093 0.22005 40 A15 -0.14044 0.00577 0.00171 0.24846 41 A16 0.05087 -0.07992 0.00033 0.24995 42 A17 0.06777 0.02624 0.00122 0.25145 43 A18 0.02200 0.00788 0.00325 0.25939 44 A19 0.01002 -0.05797 0.00098 0.29527 45 A20 0.05725 0.00057 -0.01120 0.29962 46 A21 -0.00888 0.00596 -0.00414 0.30440 47 A22 -0.05113 -0.00859 -0.01367 0.32595 48 A23 0.02050 -0.03714 0.00040 0.35647 49 A24 0.03017 -0.03744 -0.00525 0.35749 50 A25 0.03090 -0.03727 -0.00073 0.35824 51 A26 0.06848 0.01374 -0.00014 0.35830 52 A27 -0.13103 0.02742 -0.00365 0.35877 53 A28 0.02961 0.00319 -0.00186 0.35898 54 A29 0.01855 -0.04597 -0.00086 0.36024 55 A30 0.04839 -0.01826 0.00068 0.36047 56 A31 0.01945 -0.07067 -0.00268 0.36991 57 A32 0.07157 0.00122 -0.00002 0.37075 58 A33 -0.13166 0.04389 0.01788 0.39137 59 A34 0.02646 0.00891 0.00951 0.42502 60 A35 0.05467 0.00603 0.00071 0.57794 61 A36 -0.04888 -0.00337 0.00048 0.60441 62 A37 -0.00865 0.00711 0.00049 1.10352 63 A38 0.01865 0.00451 0.00236 1.11778 64 A39 0.01625 -0.00399 0.000001000.00000 65 A40 0.02165 0.01448 0.000001000.00000 66 A41 -0.00115 -0.00559 0.000001000.00000 67 A42 -0.04346 0.00187 0.000001000.00000 68 A43 -0.01050 -0.01298 0.000001000.00000 69 A44 0.02584 0.02357 0.000001000.00000 70 A45 0.01890 0.00398 0.000001000.00000 71 A46 0.01391 -0.00610 0.000001000.00000 72 A47 -0.04696 -0.00694 0.000001000.00000 73 A48 -0.00948 -0.01424 0.000001000.00000 74 A49 -0.00063 -0.00228 0.000001000.00000 75 D1 -0.22884 0.08656 0.000001000.00000 76 D2 -0.12454 0.04864 0.000001000.00000 77 D3 0.13672 -0.05788 0.000001000.00000 78 D4 0.06452 0.07316 0.000001000.00000 79 D5 0.08108 -0.03978 0.000001000.00000 80 D6 0.01750 -0.01423 0.000001000.00000 81 D7 -0.05471 0.11681 0.000001000.00000 82 D8 -0.03815 0.00387 0.000001000.00000 83 D9 0.22666 -0.07883 0.000001000.00000 84 D10 0.12158 -0.07338 0.000001000.00000 85 D11 -0.13456 0.03664 0.000001000.00000 86 D12 -0.06304 -0.09661 0.000001000.00000 87 D13 -0.06724 0.01724 0.000001000.00000 88 D14 -0.01692 0.03113 0.000001000.00000 89 D15 0.05460 -0.10211 0.000001000.00000 90 D16 0.05040 0.01174 0.000001000.00000 91 D17 -0.00040 0.01279 0.000001000.00000 92 D18 0.13869 -0.12559 0.000001000.00000 93 D19 0.08014 -0.06562 0.000001000.00000 94 D20 -0.14060 0.14526 0.000001000.00000 95 D21 -0.00150 0.00688 0.000001000.00000 96 D22 -0.06005 0.06684 0.000001000.00000 97 D23 -0.07601 0.04750 0.000001000.00000 98 D24 0.06308 -0.09087 0.000001000.00000 99 D25 0.00453 -0.03091 0.000001000.00000 100 D26 0.01894 -0.00667 0.000001000.00000 101 D27 -0.06295 0.00204 0.000001000.00000 102 D28 -0.10905 0.01452 0.000001000.00000 103 D29 0.08316 -0.00173 0.000001000.00000 104 D30 0.00127 0.00698 0.000001000.00000 105 D31 -0.04483 0.01946 0.000001000.00000 106 D32 0.16197 0.00288 0.000001000.00000 107 D33 0.08008 0.01159 0.000001000.00000 108 D34 0.03397 0.02407 0.000001000.00000 109 D35 -0.00857 0.01756 0.000001000.00000 110 D36 0.07288 0.01559 0.000001000.00000 111 D37 0.11578 0.00363 0.000001000.00000 112 D38 -0.07204 0.02459 0.000001000.00000 113 D39 0.00940 0.02262 0.000001000.00000 114 D40 0.05231 0.01066 0.000001000.00000 115 D41 -0.14946 0.01440 0.000001000.00000 116 D42 -0.06801 0.01243 0.000001000.00000 117 D43 -0.02511 0.00047 0.000001000.00000 118 D44 0.06114 -0.01328 0.000001000.00000 119 D45 -0.00281 0.04987 0.000001000.00000 120 D46 0.08143 -0.07373 0.000001000.00000 121 D47 0.04062 -0.02481 0.000001000.00000 122 D48 -0.02333 0.03834 0.000001000.00000 123 D49 0.06091 -0.08526 0.000001000.00000 124 D50 0.00234 -0.04637 0.000001000.00000 125 D51 -0.01237 0.00110 0.000001000.00000 126 D52 0.01737 -0.03677 0.000001000.00000 127 D53 0.00266 0.01070 0.000001000.00000 128 D54 -0.02150 0.00393 0.000001000.00000 129 D55 -0.03856 0.01047 0.000001000.00000 130 D56 -0.04814 0.02060 0.000001000.00000 131 D57 -0.03576 0.06429 0.000001000.00000 132 D58 -0.05282 0.07083 0.000001000.00000 133 D59 -0.06240 0.08096 0.000001000.00000 134 D60 0.03556 -0.05772 0.000001000.00000 135 D61 0.01850 -0.05118 0.000001000.00000 136 D62 0.00892 -0.04104 0.000001000.00000 137 D63 -0.07578 0.04381 0.000001000.00000 138 D64 -0.05552 -0.00273 0.000001000.00000 139 D65 0.00360 -0.00629 0.000001000.00000 140 D66 0.02385 -0.05284 0.000001000.00000 141 D67 -0.08367 0.14433 0.000001000.00000 142 D68 -0.06341 0.09779 0.000001000.00000 143 D69 0.06735 -0.02888 0.000001000.00000 144 D70 0.03999 -0.01631 0.000001000.00000 145 D71 0.05623 -0.02050 0.000001000.00000 146 D72 0.06172 -0.11247 0.000001000.00000 147 D73 0.03436 -0.09991 0.000001000.00000 148 D74 0.05060 -0.10409 0.000001000.00000 149 D75 -0.00706 0.02705 0.000001000.00000 150 D76 -0.03442 0.03961 0.000001000.00000 151 D77 -0.01818 0.03543 0.000001000.00000 152 D78 0.00198 0.00922 0.000001000.00000 153 D79 -0.00603 -0.00919 0.000001000.00000 154 D80 0.02840 0.00654 0.000001000.00000 155 D81 0.00991 0.02775 0.000001000.00000 156 D82 0.00191 0.00934 0.000001000.00000 157 D83 0.03634 0.02508 0.000001000.00000 158 D84 -0.02440 0.01369 0.000001000.00000 159 D85 -0.03241 -0.00472 0.000001000.00000 160 D86 0.00203 0.01102 0.000001000.00000 RFO step: Lambda0=4.530687762D-05 Lambda=-4.80080748D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.956 Iteration 1 RMS(Cart)= 0.12538261 RMS(Int)= 0.00590443 Iteration 2 RMS(Cart)= 0.00779571 RMS(Int)= 0.00189006 Iteration 3 RMS(Cart)= 0.00002297 RMS(Int)= 0.00188996 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00188996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64430 -0.00015 0.00000 0.00172 0.00138 2.64568 R2 2.79860 -0.00120 0.00000 -0.00263 -0.00275 2.79585 R3 2.24903 0.00192 0.00000 0.00159 0.00159 2.25062 R4 2.63614 -0.00092 0.00000 -0.00262 -0.00279 2.63334 R5 2.80416 0.00000 0.00000 -0.00148 -0.00115 2.80300 R6 2.24921 0.00135 0.00000 0.00074 0.00074 2.24995 R7 2.57930 0.00356 0.00000 0.01843 0.01789 2.59719 R8 2.00831 0.00012 0.00000 0.00131 0.00131 2.00962 R9 4.23049 0.00524 0.00000 0.11355 0.11320 4.34369 R10 2.00786 -0.00030 0.00000 -0.00007 -0.00007 2.00780 R11 4.33702 0.00585 0.00000 0.13429 0.13383 4.47085 R12 2.53572 0.02426 0.00000 0.10566 0.10518 2.64090 R13 2.64583 0.00208 0.00000 -0.01156 -0.01158 2.63425 R14 2.02640 0.00094 0.00000 0.00308 0.00308 2.02948 R15 2.02911 0.00057 0.00000 0.00102 0.00102 2.03013 R16 2.85485 0.00477 0.00000 0.02306 0.02362 2.87847 R17 2.57413 0.00456 0.00000 0.01054 0.01099 2.58511 R18 2.03013 -0.00025 0.00000 -0.00146 -0.00146 2.02866 R19 2.86222 0.00621 0.00000 0.03458 0.03491 2.89713 R20 2.02624 0.00077 0.00000 0.00282 0.00282 2.02906 R21 2.04374 -0.00226 0.00000 -0.00951 -0.00951 2.03423 R22 2.04903 0.00005 0.00000 0.00047 0.00047 2.04950 R23 2.95452 -0.00046 0.00000 -0.01022 -0.00908 2.94544 R24 2.03989 -0.00016 0.00000 0.00085 0.00085 2.04074 R25 2.04965 -0.00014 0.00000 -0.00052 -0.00052 2.04912 A1 1.86603 -0.00088 0.00000 -0.00519 -0.00613 1.85990 A2 2.12360 0.00190 0.00000 0.01247 0.01231 2.13591 A3 2.29322 -0.00098 0.00000 -0.00605 -0.00610 2.28711 A4 1.91577 0.00191 0.00000 0.01449 0.01461 1.93037 A5 1.86071 -0.00064 0.00000 -0.01643 -0.01649 1.84422 A6 2.13170 0.00216 0.00000 0.02109 0.02102 2.15272 A7 2.29058 -0.00152 0.00000 -0.00489 -0.00485 2.28573 A8 1.89018 -0.00070 0.00000 0.00888 0.00730 1.89748 A9 2.09291 -0.00009 0.00000 0.00676 0.00786 2.10077 A10 1.61959 0.00037 0.00000 -0.07956 -0.07429 1.54530 A11 2.21347 0.00067 0.00000 -0.01955 -0.01863 2.19484 A12 1.87204 0.00108 0.00000 -0.01188 -0.02031 1.85173 A13 1.60795 -0.00110 0.00000 0.08609 0.08847 1.69642 A14 1.88289 0.00026 0.00000 -0.00774 -0.00663 1.87626 A15 2.09493 -0.00042 0.00000 -0.01792 -0.02191 2.07303 A16 1.74266 -0.00082 0.00000 0.06598 0.06772 1.81038 A17 2.23035 -0.00010 0.00000 -0.00936 -0.01001 2.22035 A18 1.86448 -0.00013 0.00000 -0.01593 -0.02317 1.84131 A19 1.48722 0.00135 0.00000 0.03637 0.04109 1.52831 A20 2.08201 -0.00289 0.00000 0.01664 0.01518 2.09718 A21 2.09343 0.00275 0.00000 0.01333 0.01403 2.10746 A22 2.08597 0.00008 0.00000 -0.02619 -0.02588 2.06009 A23 1.67670 -0.00102 0.00000 0.00839 0.00596 1.68266 A24 1.70826 0.00077 0.00000 0.05843 0.06156 1.76982 A25 1.67820 -0.00059 0.00000 -0.05634 -0.05821 1.61999 A26 2.08648 0.00058 0.00000 -0.00278 -0.00353 2.08295 A27 2.09509 -0.00042 0.00000 -0.00641 -0.00666 2.08842 A28 2.03148 0.00018 0.00000 0.00500 0.00622 2.03770 A29 1.61866 0.00175 0.00000 -0.01500 -0.01637 1.60229 A30 1.68518 0.00067 0.00000 0.02918 0.03219 1.71737 A31 1.76858 -0.00281 0.00000 0.01668 0.01362 1.78220 A32 2.11768 -0.00262 0.00000 -0.00987 -0.01025 2.10743 A33 2.07865 0.00181 0.00000 -0.01053 -0.00962 2.06904 A34 2.01433 0.00086 0.00000 0.00804 0.00743 2.02176 A35 2.07350 0.00020 0.00000 -0.00193 -0.00338 2.07013 A36 2.08359 0.00010 0.00000 -0.01076 -0.01144 2.07215 A37 2.10205 -0.00040 0.00000 -0.00084 -0.00106 2.10099 A38 1.92832 0.00120 0.00000 0.02540 0.02573 1.95405 A39 1.85844 0.00082 0.00000 0.00866 0.00837 1.86680 A40 1.95346 -0.00034 0.00000 -0.00335 -0.00354 1.94992 A41 1.86088 -0.00057 0.00000 -0.01642 -0.01664 1.84424 A42 1.95397 -0.00029 0.00000 0.00077 -0.00066 1.95331 A43 1.90371 -0.00081 0.00000 -0.01612 -0.01469 1.88902 A44 1.96761 0.00273 0.00000 0.02721 0.02615 1.99375 A45 1.94516 0.00035 0.00000 0.02924 0.02882 1.97399 A46 1.83557 -0.00053 0.00000 -0.01553 -0.01466 1.82092 A47 1.94427 -0.00172 0.00000 -0.00167 -0.00353 1.94074 A48 1.90233 -0.00124 0.00000 -0.03878 -0.03752 1.86481 A49 1.86208 0.00030 0.00000 -0.00537 -0.00559 1.85649 D1 -0.12052 -0.00039 0.00000 -0.02519 -0.02355 -0.14407 D2 2.99615 0.00084 0.00000 0.02007 0.02321 3.01936 D3 0.06208 0.00013 0.00000 -0.01212 -0.01315 0.04894 D4 2.82787 -0.00049 0.00000 -0.09710 -0.09585 2.73202 D5 -1.88205 0.00053 0.00000 -0.01958 -0.01395 -1.89600 D6 -3.05124 -0.00132 0.00000 -0.06383 -0.06587 -3.11711 D7 -0.28545 -0.00194 0.00000 -0.14882 -0.14858 -0.43403 D8 1.28781 -0.00092 0.00000 -0.07129 -0.06667 1.22114 D9 0.12970 0.00040 0.00000 0.04838 0.04670 0.17639 D10 -3.03070 0.00039 0.00000 0.03694 0.03450 -2.99620 D11 -0.08914 -0.00012 0.00000 -0.05511 -0.05383 -0.14297 D12 -2.82438 -0.00001 0.00000 -0.04146 -0.04131 -2.86569 D13 1.81694 0.00106 0.00000 -0.09552 -0.10095 1.71600 D14 3.07363 -0.00017 0.00000 -0.04259 -0.04071 3.03292 D15 0.33839 -0.00006 0.00000 -0.02893 -0.02819 0.31020 D16 -1.30348 0.00101 0.00000 -0.08300 -0.08782 -1.39130 D17 0.01629 -0.00002 0.00000 0.04082 0.04099 0.05727 D18 -2.71151 0.00075 0.00000 0.13677 0.13603 -2.57548 D19 1.87641 -0.00089 0.00000 0.10530 0.10459 1.98101 D20 2.71563 -0.00040 0.00000 0.03457 0.03605 2.75168 D21 -0.01217 0.00037 0.00000 0.13052 0.13110 0.11893 D22 -1.70743 -0.00127 0.00000 0.09905 0.09966 -1.60777 D23 -1.71170 -0.00059 0.00000 0.13087 0.12836 -1.58334 D24 1.84368 0.00018 0.00000 0.22682 0.22341 2.06709 D25 0.14842 -0.00146 0.00000 0.19534 0.19197 0.34039 D26 -3.06566 -0.00169 0.00000 -0.16775 -0.16935 3.04818 D27 1.08865 0.00059 0.00000 -0.15899 -0.16011 0.92855 D28 -0.96416 0.00015 0.00000 -0.17967 -0.18134 -1.14550 D29 -1.14332 -0.00212 0.00000 -0.18806 -0.18803 -1.33135 D30 3.01099 0.00016 0.00000 -0.17930 -0.17879 2.83220 D31 0.95818 -0.00028 0.00000 -0.19998 -0.20002 0.75816 D32 1.12143 -0.00154 0.00000 -0.17558 -0.17514 0.94629 D33 -1.00744 0.00074 0.00000 -0.16683 -0.16590 -1.17334 D34 -3.06025 0.00030 0.00000 -0.18750 -0.18713 3.03580 D35 2.82823 0.00035 0.00000 -0.18765 -0.18883 2.63940 D36 -1.34276 0.00088 0.00000 -0.17652 -0.17666 -1.51941 D37 0.71316 0.00109 0.00000 -0.17201 -0.17285 0.54031 D38 0.86972 0.00043 0.00000 -0.20049 -0.20066 0.66906 D39 2.98192 0.00096 0.00000 -0.18936 -0.18849 2.79343 D40 -1.24535 0.00117 0.00000 -0.18485 -0.18468 -1.43003 D41 -1.36611 0.00012 0.00000 -0.20014 -0.19983 -1.56594 D42 0.74609 0.00065 0.00000 -0.18901 -0.18766 0.55843 D43 2.80201 0.00086 0.00000 -0.18450 -0.18385 2.61815 D44 -1.11920 -0.00066 0.00000 -0.02008 -0.01641 -1.13562 D45 -2.91044 -0.00108 0.00000 -0.09307 -0.09167 -3.00210 D46 0.63868 -0.00207 0.00000 -0.08260 -0.08230 0.55639 D47 1.79868 -0.00093 0.00000 -0.00431 -0.00191 1.79677 D48 0.00745 -0.00136 0.00000 -0.07729 -0.07716 -0.06971 D49 -2.72662 -0.00234 0.00000 -0.06683 -0.06780 -2.79441 D50 -0.03255 0.00115 0.00000 0.08635 0.08614 0.05358 D51 2.87635 0.00059 0.00000 0.02186 0.02039 2.89675 D52 -2.95141 0.00107 0.00000 0.06555 0.06701 -2.88439 D53 -0.04250 0.00052 0.00000 0.00105 0.00127 -0.04123 D54 -1.00008 -0.00060 0.00000 -0.00239 -0.00486 -1.00494 D55 -3.01420 -0.00099 0.00000 -0.00062 -0.00313 -3.01732 D56 1.19017 -0.00033 0.00000 0.01544 0.01151 1.20168 D57 -2.75711 0.00105 0.00000 0.02344 0.02408 -2.73304 D58 1.51195 0.00067 0.00000 0.02521 0.02581 1.53776 D59 -0.56687 0.00133 0.00000 0.04128 0.04045 -0.52641 D60 0.77961 0.00000 0.00000 0.03525 0.03531 0.81493 D61 -1.23451 -0.00038 0.00000 0.03701 0.03705 -1.19746 D62 2.96986 0.00028 0.00000 0.05308 0.05169 3.02155 D63 1.22825 -0.00118 0.00000 -0.03091 -0.03531 1.19294 D64 -1.67812 -0.00069 0.00000 0.03565 0.03298 -1.64514 D65 2.96271 0.00032 0.00000 -0.00732 -0.00907 2.95364 D66 0.05634 0.00081 0.00000 0.05924 0.05922 0.11556 D67 -0.59708 0.00070 0.00000 -0.03941 -0.03979 -0.63687 D68 2.77973 0.00118 0.00000 0.02715 0.02850 2.80822 D69 -1.14719 -0.00039 0.00000 0.01506 0.01837 -1.12882 D70 1.05426 -0.00025 0.00000 0.05795 0.06039 1.11465 D71 3.06538 -0.00002 0.00000 0.05707 0.05926 3.12463 D72 0.59178 0.00054 0.00000 0.00417 0.00422 0.59600 D73 2.79323 0.00068 0.00000 0.04705 0.04624 2.83947 D74 -1.47884 0.00091 0.00000 0.04618 0.04511 -1.43373 D75 -2.94399 0.00006 0.00000 -0.02995 -0.02891 -2.97290 D76 -0.74254 0.00020 0.00000 0.01293 0.01311 -0.72943 D77 1.26858 0.00043 0.00000 0.01206 0.01198 1.28055 D78 -0.03014 0.00083 0.00000 0.00799 0.00753 -0.02261 D79 -2.23206 -0.00042 0.00000 -0.05147 -0.05071 -2.28278 D80 2.00108 0.00101 0.00000 -0.01984 -0.01956 1.98152 D81 2.14593 0.00193 0.00000 0.03963 0.03849 2.18442 D82 -0.05600 0.00069 0.00000 -0.01983 -0.01975 -0.07575 D83 -2.10603 0.00211 0.00000 0.01180 0.01140 -2.09464 D84 -2.08204 0.00054 0.00000 0.00954 0.00856 -2.07348 D85 1.99923 -0.00071 0.00000 -0.04991 -0.04968 1.94954 D86 -0.05081 0.00071 0.00000 -0.01829 -0.01853 -0.06934 Item Value Threshold Converged? Maximum Force 0.024263 0.000450 NO RMS Force 0.002394 0.000300 NO Maximum Displacement 0.580368 0.001800 NO RMS Displacement 0.126362 0.001200 NO Predicted change in Energy=-3.143941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674704 -0.936330 -0.124200 2 8 0 2.083324 0.343626 0.269291 3 6 0 1.495258 1.315753 -0.537556 4 6 0 0.470550 0.604129 -1.339864 5 6 0 0.607119 -0.747387 -1.130921 6 1 0 0.053339 1.060076 -2.205289 7 1 0 0.415864 -1.527689 -1.826203 8 8 0 1.793769 2.467650 -0.497487 9 8 0 2.143201 -1.926933 0.342316 10 6 0 -2.235432 -0.586396 -0.703658 11 6 0 -1.359000 -1.413534 0.003967 12 6 0 -1.117269 1.323394 0.158453 13 6 0 -2.130084 0.799529 -0.597292 14 1 0 -2.866093 -0.986947 -1.475155 15 1 0 -1.365218 -2.471101 -0.184778 16 1 0 -0.896807 2.373607 0.128463 17 1 0 -2.648977 1.412705 -1.309798 18 6 0 -0.821991 -0.961469 1.355804 19 1 0 0.105549 -1.448290 1.603712 20 1 0 -1.534314 -1.289528 2.104952 21 6 0 -0.705235 0.590505 1.440438 22 1 0 0.265877 0.889651 1.806041 23 1 0 -1.425401 0.919879 2.181171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400034 0.000000 3 C 2.296724 1.393504 0.000000 4 C 2.302355 2.293094 1.483285 0.000000 5 C 1.479502 2.308698 2.323235 1.374374 0.000000 6 H 3.308383 3.279891 2.219423 1.063445 2.174365 7 H 2.197998 3.267007 3.303160 2.187273 1.062481 8 O 3.426457 2.276679 1.190622 2.435820 3.485089 9 O 1.190974 2.272522 3.421844 3.468971 2.433373 10 C 3.968298 4.523630 4.190920 3.023979 2.878987 11 C 3.073680 3.873965 3.986106 3.037120 2.365871 12 C 3.602966 3.349034 2.703662 2.298580 2.987330 13 C 4.208733 4.325693 3.662398 2.711622 3.189042 14 H 4.737772 5.413894 5.020250 3.699056 3.498441 15 H 3.405924 4.474518 4.758891 3.763152 2.785048 16 H 4.199071 3.608578 2.699003 2.675202 3.686252 17 H 5.061405 5.102070 4.216686 3.222755 3.911541 18 C 2.902504 3.365210 3.760345 3.374668 2.876107 19 H 2.389567 2.983829 3.762480 3.606978 2.867239 20 H 3.923221 4.373116 4.790474 4.412729 3.917975 21 C 3.231630 3.034567 3.046411 3.018731 3.181843 22 H 3.007463 2.441897 2.680558 3.165460 3.379659 23 H 4.286129 4.037141 4.009794 4.011486 4.228578 6 7 8 9 10 6 H 0.000000 7 H 2.640390 0.000000 8 O 2.815484 4.430219 0.000000 9 O 4.447476 2.800993 4.487731 0.000000 10 C 3.194407 3.029110 5.060056 4.697183 0.000000 11 C 3.604755 2.551998 5.025435 3.555766 1.397506 12 C 2.650838 3.797108 3.195892 4.607504 2.375041 13 C 2.724129 3.661696 4.264881 5.155329 1.393987 14 H 3.639572 3.344680 5.882550 5.411081 1.073956 15 H 4.308595 2.599338 5.870967 3.589283 2.139772 16 H 2.841574 4.556746 2.764029 5.270866 3.353500 17 H 2.868582 4.278532 4.637968 6.070225 2.129514 18 C 4.187390 3.460933 4.694225 3.278970 2.525843 19 H 4.561044 3.444839 4.753915 2.443818 3.398089 20 H 5.159405 4.394758 5.653778 4.127625 2.978969 21 C 3.753300 4.051488 3.677533 3.956887 2.885091 22 H 4.020571 4.365687 3.182888 3.687816 3.838470 23 H 4.631130 5.043798 4.464735 4.921448 3.353693 11 12 13 14 15 11 C 0.000000 12 C 2.751922 0.000000 13 C 2.419448 1.367984 0.000000 14 H 2.154323 3.326370 2.122227 0.000000 15 H 1.074296 3.818046 3.384111 2.473946 0.000000 16 H 3.817271 1.073522 2.127302 4.212244 4.877369 17 H 3.373076 2.123645 1.073732 2.415122 4.242364 18 C 1.523222 2.596428 2.937142 3.491895 2.224293 19 H 2.169169 3.356529 3.859425 4.303825 2.531402 20 H 2.111931 3.284835 3.467163 3.831756 2.582164 21 C 2.550888 1.533096 2.495241 3.957063 3.528503 22 H 3.345498 2.194487 3.394814 4.908880 4.233023 23 H 3.192090 2.085463 2.868958 4.368100 4.135224 16 17 18 19 20 16 H 0.000000 17 H 2.462118 0.000000 18 C 3.554532 4.009989 0.000000 19 H 4.217579 4.925570 1.076468 0.000000 20 H 4.210876 4.495003 1.084550 1.722091 0.000000 21 C 2.222033 3.466691 1.558659 2.200162 2.159507 22 H 2.523535 4.298652 2.193813 2.352150 2.842332 23 H 2.570282 3.731874 2.141215 2.878453 2.213402 21 22 23 21 C 0.000000 22 H 1.079913 0.000000 23 H 1.084348 1.732645 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347248 1.211834 -0.246364 2 8 0 -1.937843 0.137351 0.429491 3 6 0 -1.560404 -1.072905 -0.149018 4 6 0 -0.477552 -0.738891 -1.106097 5 6 0 -0.380173 0.628657 -1.202186 6 1 0 -0.187242 -1.436626 -1.854295 7 1 0 -0.101441 1.194563 -2.057127 8 8 0 -2.040486 -2.120027 0.152045 9 8 0 -1.622055 2.345374 -0.005559 10 6 0 2.416612 0.080443 -0.794726 11 6 0 1.726115 1.179141 -0.275977 12 6 0 1.049180 -1.375953 0.489744 13 6 0 2.092134 -1.210205 -0.379827 14 1 0 3.062115 0.189662 -1.646066 15 1 0 1.894905 2.153303 -0.696252 16 1 0 0.658854 -2.353952 0.698581 17 1 0 2.465099 -2.043175 -0.945476 18 6 0 1.195452 1.130597 1.150994 19 1 0 0.374469 1.811041 1.298522 20 1 0 1.990772 1.486863 1.796586 21 6 0 0.831453 -0.322390 1.581982 22 1 0 -0.154549 -0.364171 2.020465 23 1 0 1.526665 -0.601057 2.366098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1947236 0.8880448 0.6762799 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.2715443163 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.10D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997982 0.054226 -0.003970 0.032793 Ang= 7.28 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.597739559 A.U. after 15 cycles NFock= 15 Conv=0.82D-08 -V/T= 2.0022 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 -0.005149031 0.003482800 0.001114060 2 8 0.008662750 0.000220326 0.000693434 3 6 -0.006168722 -0.004794201 0.001505207 4 6 0.007406963 -0.010497477 0.000428591 5 6 0.002994747 0.011795015 -0.007540665 6 1 -0.002501504 0.002029891 0.002281114 7 1 -0.005642297 -0.000435891 0.000139219 8 8 0.002210530 -0.000261592 0.001303730 9 8 0.002005580 0.000714487 0.000439561 10 6 0.014336280 -0.029160161 0.016410273 11 6 -0.021862763 0.019521178 -0.009719392 12 6 -0.006754218 -0.001523186 0.007562710 13 6 0.012183541 0.005399270 -0.004442603 14 1 0.002155830 -0.003245410 0.000952370 15 1 0.001763367 0.000908597 -0.001218528 16 1 0.000239087 -0.000112773 -0.000997725 17 1 -0.000754108 0.001085821 0.001785529 18 6 -0.003730640 -0.000260472 -0.004432397 19 1 0.000613047 -0.001435963 -0.001684142 20 1 -0.001604263 -0.000109605 -0.000782887 21 6 -0.001438545 0.003601077 0.000108925 22 1 0.000129804 0.000519391 -0.004364451 23 1 0.000904567 0.002558877 0.000458067 ------------------------------------------------------------------- Cartesian Forces: Max 0.029160161 RMS 0.006916334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032928840 RMS 0.003387093 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 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 --- -0.07852 -0.00154 0.00291 0.01079 0.01352 Eigenvalues --- 0.01498 0.01778 0.02215 0.02250 0.02512 Eigenvalues --- 0.02696 0.02870 0.03258 0.03533 0.04519 Eigenvalues --- 0.04707 0.04858 0.05298 0.05409 0.06323 Eigenvalues --- 0.06888 0.07033 0.07437 0.07614 0.08317 Eigenvalues --- 0.08760 0.09174 0.09760 0.10703 0.11222 Eigenvalues --- 0.11764 0.12988 0.13560 0.14382 0.15376 Eigenvalues --- 0.15902 0.20110 0.21431 0.22026 0.24864 Eigenvalues --- 0.24991 0.25229 0.25935 0.29524 0.30202 Eigenvalues --- 0.30513 0.33229 0.35648 0.35770 0.35825 Eigenvalues --- 0.35831 0.35892 0.35931 0.36025 0.36049 Eigenvalues --- 0.37002 0.37075 0.39527 0.42448 0.57814 Eigenvalues --- 0.60350 1.10352 1.117781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 R17 1 0.57233 0.51011 0.24897 -0.17806 -0.16555 D20 D67 R12 D72 D15 1 0.14769 0.13788 -0.13747 -0.11022 -0.10837 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07824 -0.01583 0.01352 -0.07852 2 R2 0.00189 0.00727 -0.00170 -0.00154 3 R3 -0.00006 -0.00994 0.00324 0.00291 4 R4 0.07401 -0.00705 -0.00162 0.01079 5 R5 -0.00569 0.00132 -0.00134 0.01352 6 R6 -0.00005 -0.01002 0.00016 0.01498 7 R7 -0.00828 -0.17806 0.00076 0.01778 8 R8 0.00067 -0.00284 0.00222 0.02215 9 R9 -0.39020 0.57233 -0.00076 0.02250 10 R10 0.00071 -0.00194 0.00130 0.02512 11 R11 -0.40615 0.51011 0.00078 0.02696 12 R12 0.01506 -0.13747 -0.00248 0.02870 13 R13 -0.24738 0.24897 -0.00230 0.03258 14 R14 -0.00010 0.00274 -0.00542 0.03533 15 R15 0.00021 0.00067 0.00147 0.04519 16 R16 -0.02944 0.00212 0.00062 0.04707 17 R17 0.00536 -0.16555 -0.00201 0.04858 18 R18 0.00024 -0.00068 -0.00034 0.05298 19 R19 -0.02283 0.00163 -0.00058 0.05409 20 R20 -0.00010 0.00299 -0.00469 0.06323 21 R21 0.00026 -0.00453 -0.00138 0.06888 22 R22 -0.00012 0.00128 -0.00104 0.07033 23 R23 -0.08869 0.01739 -0.00005 0.07437 24 R24 0.00013 0.00025 -0.00237 0.07614 25 R25 -0.00011 0.00137 0.00221 0.08317 26 A1 -0.07476 0.00237 -0.00305 0.08760 27 A2 0.06440 -0.01580 0.00038 0.09174 28 A3 0.00780 0.01420 -0.00079 0.09760 29 A4 0.04214 -0.03614 -0.00021 0.10703 30 A5 -0.08424 0.00871 0.00293 0.11222 31 A6 0.06855 -0.02373 -0.00406 0.11764 32 A7 0.01222 0.01516 0.00397 0.12988 33 A8 0.04598 0.01491 0.00129 0.13560 34 A9 -0.14740 0.00190 -0.00168 0.14382 35 A10 0.03581 -0.04180 -0.00110 0.15376 36 A11 0.06011 0.03873 -0.00446 0.15902 37 A12 0.04480 -0.01088 -0.00502 0.20110 38 A13 -0.00681 -0.07078 0.00210 0.21431 39 A14 0.02858 0.02287 -0.00177 0.22026 40 A15 -0.14357 0.00919 -0.00146 0.24864 41 A16 0.05724 -0.07113 -0.00058 0.24991 42 A17 0.07018 0.02540 -0.00704 0.25229 43 A18 0.01973 0.00295 -0.00306 0.25935 44 A19 0.00716 -0.04895 0.00071 0.29524 45 A20 0.06186 0.00055 -0.01016 0.30202 46 A21 -0.01023 0.00747 0.00948 0.30513 47 A22 -0.05428 -0.00965 0.02423 0.33229 48 A23 0.01770 -0.03814 -0.00096 0.35648 49 A24 0.02635 -0.02794 0.00331 0.35770 50 A25 0.03006 -0.04205 -0.00052 0.35825 51 A26 0.06572 0.01537 0.00087 0.35831 52 A27 -0.12997 0.02591 0.00156 0.35892 53 A28 0.03052 0.00295 0.00707 0.35931 54 A29 0.01693 -0.04560 0.00147 0.36025 55 A30 0.04666 -0.01455 -0.00209 0.36049 56 A31 0.01750 -0.06885 0.00323 0.37002 57 A32 0.07289 0.00093 0.00038 0.37075 58 A33 -0.13077 0.04128 -0.01955 0.39527 59 A34 0.02297 0.01362 -0.01030 0.42448 60 A35 0.05176 0.00986 -0.00067 0.57814 61 A36 -0.04641 -0.00537 -0.00457 0.60350 62 A37 -0.00905 0.00605 -0.00004 1.10352 63 A38 0.01845 0.00684 0.00024 1.11778 64 A39 0.01713 -0.00475 0.000001000.00000 65 A40 0.02097 0.01604 0.000001000.00000 66 A41 -0.00206 -0.00741 0.000001000.00000 67 A42 -0.04290 0.00195 0.000001000.00000 68 A43 -0.01118 -0.01546 0.000001000.00000 69 A44 0.02822 0.02296 0.000001000.00000 70 A45 0.01910 0.00689 0.000001000.00000 71 A46 0.01392 -0.00691 0.000001000.00000 72 A47 -0.05015 -0.00595 0.000001000.00000 73 A48 -0.00850 -0.01781 0.000001000.00000 74 A49 -0.00164 -0.00305 0.000001000.00000 75 D1 -0.23388 0.08307 0.000001000.00000 76 D2 -0.12480 0.05031 0.000001000.00000 77 D3 0.13950 -0.05903 0.000001000.00000 78 D4 0.08224 0.05540 0.000001000.00000 79 D5 0.08154 -0.04024 0.000001000.00000 80 D6 0.01818 -0.02289 0.000001000.00000 81 D7 -0.03908 0.09153 0.000001000.00000 82 D8 -0.03979 -0.00410 0.000001000.00000 83 D9 0.22724 -0.07235 0.000001000.00000 84 D10 0.12186 -0.06785 0.000001000.00000 85 D11 -0.13141 0.02707 0.000001000.00000 86 D12 -0.06263 -0.10438 0.000001000.00000 87 D13 -0.06821 0.00220 0.000001000.00000 88 D14 -0.01599 0.02308 0.000001000.00000 89 D15 0.05279 -0.10837 0.000001000.00000 90 D16 0.04721 -0.00180 0.000001000.00000 91 D17 -0.00141 0.01893 0.000001000.00000 92 D18 0.13702 -0.10245 0.000001000.00000 93 D19 0.08348 -0.05050 0.000001000.00000 94 D20 -0.13767 0.14769 0.000001000.00000 95 D21 0.00076 0.02632 0.000001000.00000 96 D22 -0.05278 0.07827 0.000001000.00000 97 D23 -0.07136 0.06421 0.000001000.00000 98 D24 0.06707 -0.05716 0.000001000.00000 99 D25 0.01353 -0.00521 0.000001000.00000 100 D26 0.02533 -0.03894 0.000001000.00000 101 D27 -0.05812 -0.02927 0.000001000.00000 102 D28 -0.10275 -0.01924 0.000001000.00000 103 D29 0.08719 -0.03658 0.000001000.00000 104 D30 0.00374 -0.02690 0.000001000.00000 105 D31 -0.04089 -0.01688 0.000001000.00000 106 D32 0.16965 -0.03221 0.000001000.00000 107 D33 0.08620 -0.02253 0.000001000.00000 108 D34 0.04157 -0.01251 0.000001000.00000 109 D35 -0.00423 -0.01474 0.000001000.00000 110 D36 0.07709 -0.01744 0.000001000.00000 111 D37 0.12057 -0.02966 0.000001000.00000 112 D38 -0.06652 -0.01240 0.000001000.00000 113 D39 0.01481 -0.01510 0.000001000.00000 114 D40 0.05829 -0.02732 0.000001000.00000 115 D41 -0.14574 -0.02396 0.000001000.00000 116 D42 -0.06441 -0.02666 0.000001000.00000 117 D43 -0.02093 -0.03888 0.000001000.00000 118 D44 0.06169 -0.01645 0.000001000.00000 119 D45 0.00054 0.03589 0.000001000.00000 120 D46 0.08339 -0.08311 0.000001000.00000 121 D47 0.04046 -0.02669 0.000001000.00000 122 D48 -0.02069 0.02565 0.000001000.00000 123 D49 0.06215 -0.09335 0.000001000.00000 124 D50 0.00482 -0.03594 0.000001000.00000 125 D51 -0.01018 0.00345 0.000001000.00000 126 D52 0.02076 -0.02796 0.000001000.00000 127 D53 0.00576 0.01143 0.000001000.00000 128 D54 -0.01721 0.00180 0.000001000.00000 129 D55 -0.03459 0.00989 0.000001000.00000 130 D56 -0.04333 0.02259 0.000001000.00000 131 D57 -0.03708 0.06695 0.000001000.00000 132 D58 -0.05446 0.07505 0.000001000.00000 133 D59 -0.06320 0.08774 0.000001000.00000 134 D60 0.03414 -0.05176 0.000001000.00000 135 D61 0.01676 -0.04366 0.000001000.00000 136 D62 0.00802 -0.03097 0.000001000.00000 137 D63 -0.07202 0.03981 0.000001000.00000 138 D64 -0.05045 0.00174 0.000001000.00000 139 D65 0.00372 -0.00502 0.000001000.00000 140 D66 0.02530 -0.04309 0.000001000.00000 141 D67 -0.07873 0.13788 0.000001000.00000 142 D68 -0.05716 0.09980 0.000001000.00000 143 D69 0.06920 -0.02877 0.000001000.00000 144 D70 0.04092 -0.01017 0.000001000.00000 145 D71 0.05641 -0.01456 0.000001000.00000 146 D72 0.05990 -0.11022 0.000001000.00000 147 D73 0.03162 -0.09162 0.000001000.00000 148 D74 0.04712 -0.09601 0.000001000.00000 149 D75 -0.00336 0.02210 0.000001000.00000 150 D76 -0.03164 0.04070 0.000001000.00000 151 D77 -0.01615 0.03631 0.000001000.00000 152 D78 0.00160 0.00725 0.000001000.00000 153 D79 -0.00454 -0.01709 0.000001000.00000 154 D80 0.02851 -0.00009 0.000001000.00000 155 D81 0.00894 0.03069 0.000001000.00000 156 D82 0.00280 0.00635 0.000001000.00000 157 D83 0.03584 0.02335 0.000001000.00000 158 D84 -0.02453 0.01336 0.000001000.00000 159 D85 -0.03068 -0.01097 0.000001000.00000 160 D86 0.00237 0.00603 0.000001000.00000 RFO step: Lambda0=2.262037917D-03 Lambda=-8.19520080D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11745080 RMS(Int)= 0.00477514 Iteration 2 RMS(Cart)= 0.00634259 RMS(Int)= 0.00174344 Iteration 3 RMS(Cart)= 0.00001155 RMS(Int)= 0.00174343 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00174343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64568 -0.00219 0.00000 -0.00334 -0.00371 2.64197 R2 2.79585 0.00268 0.00000 0.00162 0.00113 2.79698 R3 2.25062 0.00037 0.00000 0.00040 0.00040 2.25102 R4 2.63334 -0.00141 0.00000 0.00143 0.00166 2.63500 R5 2.80300 0.00117 0.00000 0.00049 0.00104 2.80404 R6 2.24995 0.00035 0.00000 0.00085 0.00085 2.25080 R7 2.59719 -0.01059 0.00000 -0.00023 -0.00092 2.59627 R8 2.00962 0.00000 0.00000 -0.00004 -0.00004 2.00958 R9 4.34369 0.00045 0.00000 -0.06683 -0.06701 4.27668 R10 2.00780 0.00124 0.00000 0.00117 0.00117 2.00897 R11 4.47085 0.00278 0.00000 -0.10523 -0.10580 4.36505 R12 2.64090 -0.03293 0.00000 -0.03849 -0.03914 2.60176 R13 2.63425 0.01033 0.00000 0.00309 0.00345 2.63770 R14 2.02948 -0.00074 0.00000 -0.00112 -0.00112 2.02836 R15 2.03013 -0.00069 0.00000 -0.00040 -0.00040 2.02972 R16 2.87847 -0.00483 0.00000 -0.00788 -0.00694 2.87154 R17 2.58511 -0.00456 0.00000 0.00528 0.00628 2.59139 R18 2.02866 -0.00003 0.00000 0.00044 0.00044 2.02910 R19 2.89713 -0.00841 0.00000 -0.01858 -0.01900 2.87813 R20 2.02906 -0.00020 0.00000 -0.00068 -0.00068 2.02838 R21 2.03423 0.00079 0.00000 0.00233 0.00233 2.03655 R22 2.04950 0.00055 0.00000 0.00022 0.00022 2.04972 R23 2.94544 0.00190 0.00000 -0.00001 0.00063 2.94607 R24 2.04074 -0.00122 0.00000 -0.00099 -0.00099 2.03975 R25 2.04912 0.00049 0.00000 0.00053 0.00053 2.04966 A1 1.85990 0.00366 0.00000 0.00288 0.00174 1.86164 A2 2.13591 -0.00393 0.00000 -0.00339 -0.00287 2.13304 A3 2.28711 0.00031 0.00000 0.00071 0.00128 2.28839 A4 1.93037 -0.00576 0.00000 -0.00621 -0.00601 1.92436 A5 1.84422 0.00332 0.00000 0.01159 0.01198 1.85620 A6 2.15272 -0.00446 0.00000 -0.01163 -0.01190 2.14082 A7 2.28573 0.00119 0.00000 0.00042 0.00022 2.28595 A8 1.89748 0.00032 0.00000 -0.00735 -0.00936 1.88812 A9 2.10077 0.00000 0.00000 -0.00911 -0.00848 2.09230 A10 1.54530 0.00120 0.00000 0.07102 0.07583 1.62114 A11 2.19484 0.00012 0.00000 0.00742 0.00906 2.20390 A12 1.85173 0.00011 0.00000 0.03198 0.02420 1.87593 A13 1.69642 -0.00194 0.00000 -0.07026 -0.06828 1.62815 A14 1.87626 -0.00115 0.00000 0.00446 0.00632 1.88258 A15 2.07303 0.00069 0.00000 0.00775 0.00673 2.07976 A16 1.81038 0.00206 0.00000 -0.06007 -0.05857 1.75181 A17 2.22035 0.00090 0.00000 -0.00368 -0.00418 2.21616 A18 1.84131 0.00024 0.00000 0.02537 0.01838 1.85969 A19 1.52831 -0.00265 0.00000 0.01148 0.01577 1.54408 A20 2.09718 0.00129 0.00000 -0.00983 -0.01125 2.08594 A21 2.10746 -0.00462 0.00000 -0.01025 -0.00959 2.09787 A22 2.06009 0.00314 0.00000 0.01684 0.01715 2.07724 A23 1.68266 -0.00001 0.00000 -0.01642 -0.01882 1.66384 A24 1.76982 -0.00034 0.00000 -0.03237 -0.02941 1.74041 A25 1.61999 -0.00010 0.00000 0.04766 0.04605 1.66604 A26 2.08295 -0.00231 0.00000 0.00173 0.00148 2.08444 A27 2.08842 0.00250 0.00000 0.00718 0.00770 2.09612 A28 2.03770 0.00009 0.00000 -0.00792 -0.00784 2.02986 A29 1.60229 -0.00318 0.00000 0.02294 0.02175 1.62404 A30 1.71737 -0.00062 0.00000 -0.00998 -0.00725 1.71012 A31 1.78220 0.00224 0.00000 -0.01764 -0.02011 1.76209 A32 2.10743 0.00192 0.00000 -0.00401 -0.00450 2.10293 A33 2.06904 -0.00067 0.00000 0.00582 0.00657 2.07561 A34 2.02176 -0.00049 0.00000 -0.00004 0.00004 2.02180 A35 2.07013 -0.00075 0.00000 0.00227 0.00233 2.07246 A36 2.07215 0.00169 0.00000 0.00816 0.00750 2.07965 A37 2.10099 -0.00052 0.00000 -0.00182 -0.00202 2.09897 A38 1.95405 -0.00185 0.00000 -0.00795 -0.00791 1.94614 A39 1.86680 -0.00132 0.00000 -0.00627 -0.00652 1.86028 A40 1.94992 0.00197 0.00000 0.00672 0.00713 1.95705 A41 1.84424 0.00092 0.00000 0.00628 0.00630 1.85055 A42 1.95331 -0.00013 0.00000 -0.00193 -0.00319 1.95011 A43 1.88902 0.00036 0.00000 0.00329 0.00441 1.89342 A44 1.99375 -0.00351 0.00000 -0.01561 -0.01710 1.97665 A45 1.97399 -0.00174 0.00000 -0.01833 -0.01795 1.95604 A46 1.82092 0.00107 0.00000 0.01166 0.01229 1.83321 A47 1.94074 0.00312 0.00000 0.00810 0.00734 1.94808 A48 1.86481 0.00160 0.00000 0.01652 0.01781 1.88262 A49 1.85649 -0.00024 0.00000 0.00165 0.00138 1.85787 D1 -0.14407 0.00224 0.00000 0.00488 0.00652 -0.13755 D2 3.01936 0.00067 0.00000 -0.00400 -0.00150 3.01786 D3 0.04894 -0.00098 0.00000 0.02273 0.02196 0.07090 D4 2.73202 0.00005 0.00000 0.03733 0.03760 2.76961 D5 -1.89600 -0.00170 0.00000 0.01877 0.02431 -1.87169 D6 -3.11711 0.00071 0.00000 0.03260 0.03090 -3.08622 D7 -0.43403 0.00174 0.00000 0.04720 0.04653 -0.38750 D8 1.22114 -0.00001 0.00000 0.02864 0.03324 1.25438 D9 0.17639 -0.00234 0.00000 -0.02711 -0.02884 0.14755 D10 -2.99620 -0.00092 0.00000 -0.01552 -0.01799 -3.01419 D11 -0.14297 0.00093 0.00000 0.04159 0.04279 -0.10018 D12 -2.86569 -0.00006 0.00000 0.05922 0.05885 -2.80684 D13 1.71600 0.00149 0.00000 0.09946 0.09427 1.81026 D14 3.03292 -0.00050 0.00000 0.02904 0.03095 3.06388 D15 0.31020 -0.00150 0.00000 0.04667 0.04702 0.35721 D16 -1.39130 0.00005 0.00000 0.08691 0.08244 -1.30886 D17 0.05727 -0.00014 0.00000 -0.03949 -0.03957 0.01771 D18 -2.57548 -0.00114 0.00000 -0.05992 -0.06089 -2.63637 D19 1.98101 0.00180 0.00000 -0.09419 -0.09502 1.88598 D20 2.75168 0.00088 0.00000 -0.06360 -0.06269 2.68899 D21 0.11893 -0.00012 0.00000 -0.08403 -0.08401 0.03492 D22 -1.60777 0.00283 0.00000 -0.11830 -0.11815 -1.72592 D23 -1.58334 -0.00161 0.00000 -0.12691 -0.12940 -1.71274 D24 2.06709 -0.00260 0.00000 -0.14734 -0.15072 1.91637 D25 0.34039 0.00034 0.00000 -0.18162 -0.18485 0.15554 D26 3.04818 0.00194 0.00000 0.16048 0.15872 -3.07629 D27 0.92855 0.00068 0.00000 0.16143 0.16007 1.08861 D28 -1.14550 0.00076 0.00000 0.16978 0.16782 -0.97768 D29 -1.33135 0.00264 0.00000 0.17620 0.17641 -1.15494 D30 2.83220 0.00137 0.00000 0.17714 0.17776 3.00997 D31 0.75816 0.00146 0.00000 0.18550 0.18551 0.94368 D32 0.94629 0.00187 0.00000 0.16346 0.16329 1.10958 D33 -1.17334 0.00061 0.00000 0.16441 0.16464 -1.00870 D34 3.03580 0.00069 0.00000 0.17276 0.17240 -3.07499 D35 2.63940 0.00299 0.00000 0.18137 0.18044 2.81984 D36 -1.51941 0.00047 0.00000 0.16985 0.16980 -1.34961 D37 0.54031 0.00048 0.00000 0.16853 0.16787 0.70818 D38 0.66906 0.00334 0.00000 0.19102 0.19049 0.85955 D39 2.79343 0.00082 0.00000 0.17950 0.17985 2.97328 D40 -1.43003 0.00083 0.00000 0.17818 0.17792 -1.25212 D41 -1.56594 0.00321 0.00000 0.18708 0.18623 -1.37971 D42 0.55843 0.00068 0.00000 0.17556 0.17559 0.73403 D43 2.61815 0.00069 0.00000 0.17424 0.17366 2.79181 D44 -1.13562 0.00019 0.00000 -0.02221 -0.01868 -1.15430 D45 -3.00210 0.00127 0.00000 0.02579 0.02712 -2.97498 D46 0.55639 0.00052 0.00000 0.02499 0.02536 0.58175 D47 1.79677 -0.00045 0.00000 -0.03835 -0.03614 1.76063 D48 -0.06971 0.00063 0.00000 0.00966 0.00967 -0.06005 D49 -2.79441 -0.00012 0.00000 0.00885 0.00790 -2.78651 D50 0.05358 -0.00165 0.00000 -0.03814 -0.03840 0.01519 D51 2.89675 -0.00021 0.00000 -0.00713 -0.00861 2.88813 D52 -2.88439 -0.00011 0.00000 -0.01934 -0.01804 -2.90243 D53 -0.04123 0.00133 0.00000 0.01167 0.01175 -0.02948 D54 -1.00494 -0.00055 0.00000 0.01652 0.01421 -0.99072 D55 -3.01732 0.00010 0.00000 0.01688 0.01461 -3.00272 D56 1.20168 -0.00062 0.00000 0.01299 0.00931 1.21099 D57 -2.73304 -0.00083 0.00000 0.00670 0.00752 -2.72551 D58 1.53776 -0.00017 0.00000 0.00706 0.00791 1.54568 D59 -0.52641 -0.00090 0.00000 0.00317 0.00262 -0.52380 D60 0.81493 -0.00098 0.00000 0.00378 0.00378 0.81870 D61 -1.19746 -0.00032 0.00000 0.00414 0.00417 -1.19329 D62 3.02155 -0.00105 0.00000 0.00025 -0.00113 3.02042 D63 1.19294 0.00216 0.00000 0.00742 0.00357 1.19651 D64 -1.64514 0.00032 0.00000 -0.02588 -0.02824 -1.67338 D65 2.95364 -0.00022 0.00000 0.00916 0.00764 2.96129 D66 0.11556 -0.00207 0.00000 -0.02414 -0.02416 0.09139 D67 -0.63687 0.00152 0.00000 0.01362 0.01302 -0.62386 D68 2.80822 -0.00033 0.00000 -0.01968 -0.01879 2.78944 D69 -1.12882 0.00024 0.00000 -0.00444 -0.00143 -1.13025 D70 1.11465 -0.00010 0.00000 -0.02382 -0.02190 1.09274 D71 3.12463 -0.00059 0.00000 -0.02380 -0.02181 3.10282 D72 0.59600 -0.00240 0.00000 0.01402 0.01431 0.61031 D73 2.83947 -0.00274 0.00000 -0.00535 -0.00617 2.83330 D74 -1.43373 -0.00322 0.00000 -0.00534 -0.00608 -1.43981 D75 -2.97290 -0.00012 0.00000 0.01716 0.01818 -2.95471 D76 -0.72943 -0.00046 0.00000 -0.00222 -0.00229 -0.73172 D77 1.28055 -0.00095 0.00000 -0.00220 -0.00220 1.27835 D78 -0.02261 -0.00087 0.00000 -0.02609 -0.02627 -0.04888 D79 -2.28278 0.00182 0.00000 0.00594 0.00675 -2.27603 D80 1.98152 -0.00045 0.00000 -0.00978 -0.00938 1.97214 D81 2.18442 -0.00188 0.00000 -0.03291 -0.03374 2.15068 D82 -0.07575 0.00081 0.00000 -0.00089 -0.00072 -0.07647 D83 -2.09464 -0.00146 0.00000 -0.01660 -0.01685 -2.11149 D84 -2.07348 -0.00062 0.00000 -0.02436 -0.02519 -2.09866 D85 1.94954 0.00208 0.00000 0.00767 0.00783 1.95737 D86 -0.06934 -0.00019 0.00000 -0.00805 -0.00830 -0.07765 Item Value Threshold Converged? Maximum Force 0.032929 0.000450 NO RMS Force 0.003387 0.000300 NO Maximum Displacement 0.513975 0.001800 NO RMS Displacement 0.117659 0.001200 NO Predicted change in Energy=-5.058116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.637949 -1.056131 -0.238400 2 8 0 2.116244 0.152385 0.276692 3 6 0 1.538650 1.227165 -0.398237 4 6 0 0.479995 0.655059 -1.266399 5 6 0 0.549670 -0.714434 -1.181578 6 1 0 0.109668 1.216384 -2.090198 7 1 0 0.274258 -1.416358 -1.930999 8 8 0 1.882557 2.354351 -0.225503 9 8 0 2.081697 -2.109403 0.097206 10 6 0 -2.201820 -0.659780 -0.683168 11 6 0 -1.288785 -1.392402 0.041535 12 6 0 -1.179496 1.338098 0.112464 13 6 0 -2.153450 0.734555 -0.640951 14 1 0 -2.805415 -1.137398 -1.431272 15 1 0 -1.225273 -2.453980 -0.109034 16 1 0 -1.009830 2.395708 0.037498 17 1 0 -2.698274 1.299111 -1.373462 18 6 0 -0.777153 -0.869433 1.373366 19 1 0 0.183183 -1.291262 1.620848 20 1 0 -1.465626 -1.226886 2.131478 21 6 0 -0.753259 0.688602 1.422475 22 1 0 0.198796 1.060970 1.768899 23 1 0 -1.491554 1.009981 2.149151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398069 0.000000 3 C 2.291037 1.394380 0.000000 4 C 2.307772 2.304588 1.483834 0.000000 5 C 1.480099 2.309130 2.315494 1.373885 0.000000 6 H 3.305922 3.280337 2.214687 1.063424 2.178818 7 H 2.203250 3.275327 3.307002 2.185129 1.063099 8 O 3.419267 2.270565 1.191074 2.436850 3.479671 9 O 1.191187 2.269161 3.416585 3.473776 2.434817 10 C 3.885710 4.497401 4.199150 3.043204 2.796801 11 C 2.959260 3.746450 3.879423 3.005224 2.309884 12 C 3.713952 3.506392 2.767931 2.263121 2.979505 13 C 4.212281 4.405823 3.732717 2.707865 3.114274 14 H 4.601417 5.366881 5.052645 3.746199 3.390847 15 H 3.188849 4.255309 4.612346 3.730088 2.706805 16 H 4.359134 3.855133 2.837271 2.636207 3.686621 17 H 5.063434 5.217046 4.348306 3.244635 3.826267 18 C 2.909530 3.258612 3.591273 3.297401 2.883093 19 H 2.372433 2.761810 3.500924 3.494633 2.884552 20 H 3.908665 4.262911 4.631144 4.344275 3.911569 21 C 3.394183 3.135983 2.976221 2.958392 3.232217 22 H 3.253080 2.593996 2.553293 3.075203 3.461284 23 H 4.445561 4.154249 3.964656 3.959667 4.270125 6 7 8 9 10 6 H 0.000000 7 H 2.642681 0.000000 8 O 2.813395 4.439999 0.000000 9 O 4.442352 2.803706 4.479832 0.000000 10 C 3.292825 2.874101 5.096722 4.588998 0.000000 11 C 3.647701 2.516857 4.915982 3.446351 1.376794 12 C 2.555088 3.725073 3.243943 4.745616 2.381111 13 C 2.730234 3.490618 4.368717 5.154555 1.395812 14 H 3.804232 3.132401 5.968524 5.211996 1.073362 15 H 4.379343 2.577753 5.726449 3.331263 2.121893 16 H 2.677904 4.478360 2.904614 5.464168 3.358006 17 H 2.899153 4.064549 4.838941 6.052186 2.135468 18 C 4.139246 3.510473 4.474732 3.367363 2.510569 19 H 4.479459 3.555216 4.425763 2.568111 3.375722 20 H 5.125784 4.423440 5.439756 4.183372 2.964088 21 C 3.655416 4.090530 3.526766 4.197873 2.889670 22 H 3.863253 4.453324 2.912992 4.048597 3.838823 23 H 4.536364 5.064864 4.339463 5.168091 3.363719 11 12 13 14 15 11 C 0.000000 12 C 2.733606 0.000000 13 C 2.395283 1.371307 0.000000 14 H 2.129402 3.339882 2.133980 0.000000 15 H 1.074083 3.798817 3.363214 2.445108 0.000000 16 H 3.798370 1.073754 2.127814 4.226612 4.856683 17 H 3.351584 2.125131 1.073373 2.439548 4.225424 18 C 1.519551 2.573897 2.919665 3.471548 2.215651 19 H 2.161284 3.323500 3.831387 4.274439 2.515582 20 H 2.103932 3.276801 3.465070 3.807391 2.565818 21 C 2.554282 1.523041 2.494068 3.960996 3.527625 22 H 3.348988 2.172617 3.383339 4.909094 4.231959 23 H 3.202281 2.086417 2.880736 4.376859 4.143589 16 17 18 19 20 16 H 0.000000 17 H 2.458491 0.000000 18 C 3.535510 3.992286 0.000000 19 H 4.186171 4.896807 1.077698 0.000000 20 H 4.209001 4.492737 1.084667 1.727270 0.000000 21 C 2.213188 3.460212 1.558992 2.199122 2.163156 22 H 2.498009 4.280672 2.198950 2.356939 2.852376 23 H 2.571260 3.734779 2.155089 2.894749 2.237087 21 22 23 21 C 0.000000 22 H 1.079387 0.000000 23 H 1.084631 1.733343 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419189 1.164583 -0.220337 2 8 0 -1.960215 0.042245 0.413890 3 6 0 -1.479896 -1.125261 -0.178158 4 6 0 -0.415204 -0.706934 -1.123248 5 6 0 -0.389256 0.666234 -1.159262 6 1 0 -0.111937 -1.362631 -1.903609 7 1 0 -0.092744 1.278993 -1.975832 8 8 0 -1.893092 -2.206097 0.104187 9 8 0 -1.779061 2.271703 0.032059 10 6 0 2.367635 0.461930 -0.735105 11 6 0 1.531414 1.317362 -0.053538 12 6 0 1.240363 -1.382071 0.264197 13 6 0 2.226631 -0.916540 -0.567091 14 1 0 2.976279 0.828835 -1.539493 15 1 0 1.534680 2.363586 -0.296557 16 1 0 0.997169 -2.427631 0.288840 17 1 0 2.706787 -1.579753 -1.261156 18 6 0 1.031296 0.949848 1.333491 19 1 0 0.110648 1.458138 1.569038 20 1 0 1.767780 1.322775 2.037067 21 6 0 0.903872 -0.592411 1.522316 22 1 0 -0.058809 -0.865269 1.927127 23 1 0 1.643097 -0.900287 2.253878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1998473 0.8907830 0.6802206 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.0190778477 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997991 -0.050526 0.002072 -0.038164 Ang= -7.26 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602378789 A.U. after 16 cycles NFock= 16 Conv=0.53D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002174608 0.001085749 0.000892109 2 8 0.002377448 0.000269606 -0.000202618 3 6 -0.001777377 -0.001339289 0.000730293 4 6 0.003102208 -0.004042087 0.000979164 5 6 0.000461891 0.003883013 -0.003708521 6 1 -0.001019456 0.000774073 0.001101439 7 1 -0.001853669 0.000453565 -0.000240652 8 8 0.000243550 -0.000471850 0.000506455 9 8 0.000351956 0.000607441 0.000354014 10 6 0.004424955 -0.009422107 0.005926086 11 6 -0.006720559 0.004847176 -0.002756469 12 6 -0.004003822 -0.000871566 0.000751103 13 6 0.005861514 0.003181800 -0.001066811 14 1 0.001001148 -0.000803238 0.000065360 15 1 0.001148439 0.000254579 -0.000174606 16 1 0.000013478 0.000032144 -0.000739970 17 1 -0.000393905 0.000539011 0.000819736 18 6 -0.000905363 0.000583568 -0.001426120 19 1 -0.000108647 -0.001127584 -0.000056060 20 1 -0.000668738 0.000114488 -0.000254258 21 6 -0.000894268 0.000932505 -0.000370561 22 1 0.000826493 -0.000487168 -0.001662349 23 1 0.000707335 0.001006173 0.000533235 ------------------------------------------------------------------- Cartesian Forces: Max 0.009422107 RMS 0.002350954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009964627 RMS 0.001109175 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 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07462 0.00166 0.00259 0.00941 0.01132 Eigenvalues --- 0.01462 0.01668 0.02089 0.02260 0.02508 Eigenvalues --- 0.02697 0.02913 0.03330 0.03579 0.04503 Eigenvalues --- 0.04693 0.04849 0.05283 0.05424 0.06423 Eigenvalues --- 0.06891 0.07097 0.07410 0.07636 0.08360 Eigenvalues --- 0.08614 0.09178 0.09988 0.10617 0.11070 Eigenvalues --- 0.11675 0.13086 0.13518 0.14388 0.15451 Eigenvalues --- 0.15890 0.20107 0.21422 0.22065 0.24859 Eigenvalues --- 0.24999 0.25264 0.25953 0.29527 0.30271 Eigenvalues --- 0.30532 0.33957 0.35648 0.35791 0.35825 Eigenvalues --- 0.35832 0.35894 0.36007 0.36036 0.36079 Eigenvalues --- 0.37023 0.37075 0.40463 0.42826 0.57814 Eigenvalues --- 0.60462 1.10352 1.117831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 R17 1 0.59877 0.51490 0.24388 -0.17330 -0.16437 D20 D67 R12 D49 D59 1 0.13623 0.13039 -0.11997 -0.11370 0.10496 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07511 -0.01571 0.00437 -0.07462 2 R2 0.00043 0.00835 0.00206 0.00166 3 R3 -0.00010 -0.00991 -0.00127 0.00259 4 R4 0.07371 -0.00635 -0.00168 0.00941 5 R5 -0.00286 -0.00060 0.00013 0.01132 6 R6 -0.00009 -0.00990 -0.00011 0.01462 7 R7 -0.00376 -0.17330 0.00013 0.01668 8 R8 0.00097 -0.00250 -0.00067 0.02089 9 R9 -0.39497 0.59877 -0.00018 0.02260 10 R10 0.00099 -0.00190 0.00039 0.02508 11 R11 -0.41325 0.51490 0.00039 0.02697 12 R12 0.01564 -0.11997 -0.00084 0.02913 13 R13 -0.24370 0.24388 -0.00053 0.03330 14 R14 -0.00012 0.00316 -0.00165 0.03579 15 R15 0.00032 0.00073 0.00058 0.04503 16 R16 -0.02597 0.00454 -0.00022 0.04693 17 R17 0.01085 -0.16437 0.00031 0.04849 18 R18 0.00033 -0.00095 0.00000 0.05283 19 R19 -0.02310 0.00638 -0.00012 0.05424 20 R20 -0.00012 0.00338 -0.00140 0.06423 21 R21 0.00031 -0.00582 -0.00024 0.06891 22 R22 -0.00018 0.00121 -0.00024 0.07097 23 R23 -0.08648 0.01454 -0.00017 0.07410 24 R24 0.00021 0.00054 -0.00125 0.07636 25 R25 -0.00018 0.00133 0.00095 0.08360 26 A1 -0.07449 0.00169 -0.00009 0.08614 27 A2 0.06443 -0.01355 0.00019 0.09178 28 A3 0.00850 0.01217 -0.00186 0.09988 29 A4 0.04373 -0.03337 -0.00032 0.10617 30 A5 -0.07872 0.00507 0.00091 0.11070 31 A6 0.06610 -0.02081 0.00098 0.11675 32 A7 0.01036 0.01584 0.00037 0.13086 33 A8 0.04032 0.01751 0.00010 0.13518 34 A9 -0.14573 0.00196 -0.00077 0.14388 35 A10 0.04042 -0.03896 -0.00043 0.15451 36 A11 0.06027 0.03517 -0.00140 0.15890 37 A12 0.04293 -0.01012 -0.00076 0.20107 38 A13 -0.00451 -0.06678 0.00025 0.21422 39 A14 0.03201 0.02081 -0.00166 0.22065 40 A15 -0.14256 0.00297 -0.00045 0.24859 41 A16 0.05237 -0.07291 0.00005 0.24999 42 A17 0.06484 0.02232 -0.00261 0.25264 43 A18 0.02238 0.00502 -0.00056 0.25953 44 A19 0.00956 -0.03233 -0.00002 0.29527 45 A20 0.05820 0.00543 -0.00137 0.30271 46 A21 -0.00926 0.00785 0.00085 0.30532 47 A22 -0.05136 -0.01515 0.00672 0.33957 48 A23 0.02107 -0.04135 0.00010 0.35648 49 A24 0.02928 -0.02145 0.00071 0.35791 50 A25 0.03048 -0.04528 -0.00009 0.35825 51 A26 0.06706 0.01385 0.00030 0.35832 52 A27 -0.13043 0.02643 -0.00020 0.35894 53 A28 0.02883 0.00355 0.00150 0.36007 54 A29 0.01781 -0.04552 0.00094 0.36036 55 A30 0.04797 -0.00646 -0.00240 0.36079 56 A31 0.01914 -0.07061 0.00114 0.37023 57 A32 0.07005 -0.00109 0.00014 0.37075 58 A33 -0.13092 0.03999 -0.00754 0.40463 59 A34 0.02478 0.01350 -0.00463 0.42826 60 A35 0.05349 0.00655 0.00019 0.57814 61 A36 -0.04740 -0.00703 -0.00180 0.60462 62 A37 -0.00895 0.00721 -0.00003 1.10352 63 A38 0.01853 0.01286 -0.00054 1.11783 64 A39 0.01524 -0.00339 0.000001000.00000 65 A40 0.02275 0.01502 0.000001000.00000 66 A41 -0.00125 -0.01036 0.000001000.00000 67 A42 -0.04442 -0.00009 0.000001000.00000 68 A43 -0.01017 -0.01684 0.000001000.00000 69 A44 0.02555 0.02786 0.000001000.00000 70 A45 0.01792 0.00981 0.000001000.00000 71 A46 0.01522 -0.00891 0.000001000.00000 72 A47 -0.04725 -0.00451 0.000001000.00000 73 A48 -0.00896 -0.02385 0.000001000.00000 74 A49 -0.00110 -0.00458 0.000001000.00000 75 D1 -0.22746 0.07984 0.000001000.00000 76 D2 -0.12221 0.05864 0.000001000.00000 77 D3 0.13489 -0.05504 0.000001000.00000 78 D4 0.06882 0.04197 0.000001000.00000 79 D5 0.07813 -0.03683 0.000001000.00000 80 D6 0.01720 -0.03153 0.000001000.00000 81 D7 -0.04888 0.06548 0.000001000.00000 82 D8 -0.03956 -0.01332 0.000001000.00000 83 D9 0.22506 -0.07058 0.000001000.00000 84 D10 0.12018 -0.06602 0.000001000.00000 85 D11 -0.13212 0.02961 0.000001000.00000 86 D12 -0.06179 -0.09227 0.000001000.00000 87 D13 -0.06472 0.00753 0.000001000.00000 88 D14 -0.01591 0.02514 0.000001000.00000 89 D15 0.05442 -0.09675 0.000001000.00000 90 D16 0.05149 0.00306 0.000001000.00000 91 D17 -0.00068 0.01541 0.000001000.00000 92 D18 0.14124 -0.08500 0.000001000.00000 93 D19 0.08108 -0.05614 0.000001000.00000 94 D20 -0.14268 0.13623 0.000001000.00000 95 D21 -0.00076 0.03582 0.000001000.00000 96 D22 -0.06092 0.06468 0.000001000.00000 97 D23 -0.07725 0.05627 0.000001000.00000 98 D24 0.06467 -0.04414 0.000001000.00000 99 D25 0.00450 -0.01528 0.000001000.00000 100 D26 0.01929 -0.01967 0.000001000.00000 101 D27 -0.06280 -0.00866 0.000001000.00000 102 D28 -0.10812 -0.00230 0.000001000.00000 103 D29 0.08366 -0.01657 0.000001000.00000 104 D30 0.00157 -0.00555 0.000001000.00000 105 D31 -0.04376 0.00080 0.000001000.00000 106 D32 0.16241 -0.01180 0.000001000.00000 107 D33 0.08032 -0.00078 0.000001000.00000 108 D34 0.03500 0.00558 0.000001000.00000 109 D35 -0.00816 0.00250 0.000001000.00000 110 D36 0.07297 0.00171 0.000001000.00000 111 D37 0.11605 -0.00995 0.000001000.00000 112 D38 -0.07100 0.00710 0.000001000.00000 113 D39 0.01013 0.00630 0.000001000.00000 114 D40 0.05320 -0.00536 0.000001000.00000 115 D41 -0.14780 -0.00606 0.000001000.00000 116 D42 -0.06667 -0.00685 0.000001000.00000 117 D43 -0.02359 -0.01851 0.000001000.00000 118 D44 0.06112 -0.02934 0.000001000.00000 119 D45 -0.00210 0.01756 0.000001000.00000 120 D46 0.08459 -0.10229 0.000001000.00000 121 D47 0.04229 -0.04076 0.000001000.00000 122 D48 -0.02093 0.00614 0.000001000.00000 123 D49 0.06576 -0.11370 0.000001000.00000 124 D50 0.00311 -0.02134 0.000001000.00000 125 D51 -0.00992 0.00734 0.000001000.00000 126 D52 0.01645 -0.01301 0.000001000.00000 127 D53 0.00342 0.01566 0.000001000.00000 128 D54 -0.02125 0.01241 0.000001000.00000 129 D55 -0.03809 0.02009 0.000001000.00000 130 D56 -0.04801 0.03427 0.000001000.00000 131 D57 -0.03918 0.08310 0.000001000.00000 132 D58 -0.05603 0.09077 0.000001000.00000 133 D59 -0.06594 0.10496 0.000001000.00000 134 D60 0.03454 -0.03528 0.000001000.00000 135 D61 0.01770 -0.02761 0.000001000.00000 136 D62 0.00778 -0.01343 0.000001000.00000 137 D63 -0.07510 0.02979 0.000001000.00000 138 D64 -0.05600 0.00304 0.000001000.00000 139 D65 0.00394 -0.00575 0.000001000.00000 140 D66 0.02304 -0.03251 0.000001000.00000 141 D67 -0.08204 0.13039 0.000001000.00000 142 D68 -0.06294 0.10363 0.000001000.00000 143 D69 0.06726 -0.01870 0.000001000.00000 144 D70 0.03900 0.00680 0.000001000.00000 145 D71 0.05516 0.00104 0.000001000.00000 146 D72 0.06150 -0.10266 0.000001000.00000 147 D73 0.03324 -0.07716 0.000001000.00000 148 D74 0.04940 -0.08292 0.000001000.00000 149 D75 -0.00688 0.02325 0.000001000.00000 150 D76 -0.03515 0.04875 0.000001000.00000 151 D77 -0.01898 0.04299 0.000001000.00000 152 D78 0.00092 -0.00201 0.000001000.00000 153 D79 -0.00479 -0.03478 0.000001000.00000 154 D80 0.02837 -0.01228 0.000001000.00000 155 D81 0.00843 0.02697 0.000001000.00000 156 D82 0.00272 -0.00580 0.000001000.00000 157 D83 0.03588 0.01670 0.000001000.00000 158 D84 -0.02476 0.00397 0.000001000.00000 159 D85 -0.03048 -0.02880 0.000001000.00000 160 D86 0.00269 -0.00630 0.000001000.00000 RFO step: Lambda0=2.548260056D-04 Lambda=-2.32450554D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06213220 RMS(Int)= 0.00146357 Iteration 2 RMS(Cart)= 0.00185207 RMS(Int)= 0.00058564 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00058564 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64197 -0.00067 0.00000 -0.00302 -0.00318 2.63878 R2 2.79698 0.00049 0.00000 0.00035 0.00031 2.79729 R3 2.25102 -0.00031 0.00000 -0.00031 -0.00031 2.25071 R4 2.63500 -0.00102 0.00000 -0.00036 -0.00042 2.63457 R5 2.80404 0.00007 0.00000 -0.00459 -0.00447 2.79957 R6 2.25080 -0.00030 0.00000 -0.00020 -0.00020 2.25061 R7 2.59627 -0.00398 0.00000 -0.00353 -0.00350 2.59277 R8 2.00958 -0.00009 0.00000 -0.00048 -0.00048 2.00910 R9 4.27668 -0.00091 0.00000 -0.03225 -0.03226 4.24442 R10 2.00897 0.00035 0.00000 -0.00009 -0.00009 2.00887 R11 4.36505 0.00057 0.00000 -0.07184 -0.07191 4.29314 R12 2.60176 -0.00996 0.00000 -0.00424 -0.00462 2.59715 R13 2.63770 0.00428 0.00000 0.00646 0.00614 2.64384 R14 2.02836 -0.00025 0.00000 -0.00025 -0.00025 2.02811 R15 2.02972 -0.00016 0.00000 0.00014 0.00014 2.02986 R16 2.87154 -0.00165 0.00000 -0.00124 -0.00094 2.87059 R17 2.59139 -0.00343 0.00000 -0.01092 -0.01085 2.58054 R18 2.02910 0.00009 0.00000 0.00058 0.00058 2.02968 R19 2.87813 -0.00197 0.00000 -0.00247 -0.00244 2.87569 R20 2.02838 -0.00008 0.00000 -0.00050 -0.00050 2.02788 R21 2.03655 0.00033 0.00000 0.00241 0.00241 2.03896 R22 2.04972 0.00021 0.00000 0.00042 0.00042 2.05014 R23 2.94607 0.00040 0.00000 -0.00172 -0.00129 2.94478 R24 2.03975 0.00003 0.00000 -0.00036 -0.00036 2.03938 R25 2.04966 0.00017 0.00000 0.00016 0.00016 2.04981 A1 1.86164 0.00113 0.00000 0.00062 0.00051 1.86216 A2 2.13304 -0.00138 0.00000 -0.00167 -0.00163 2.13142 A3 2.28839 0.00026 0.00000 0.00111 0.00116 2.28956 A4 1.92436 -0.00174 0.00000 -0.00169 -0.00163 1.92272 A5 1.85620 0.00081 0.00000 0.00295 0.00309 1.85929 A6 2.14082 -0.00114 0.00000 -0.00424 -0.00433 2.13649 A7 2.28595 0.00033 0.00000 0.00123 0.00117 2.28712 A8 1.88812 0.00046 0.00000 -0.00063 -0.00095 1.88716 A9 2.09230 -0.00001 0.00000 -0.00467 -0.00461 2.08769 A10 1.62114 -0.00028 0.00000 0.03698 0.03833 1.65946 A11 2.20390 -0.00013 0.00000 0.00622 0.00667 2.21056 A12 1.87593 0.00024 0.00000 0.00237 -0.00016 1.87577 A13 1.62815 -0.00063 0.00000 -0.03517 -0.03442 1.59373 A14 1.88258 -0.00055 0.00000 0.00049 0.00074 1.88332 A15 2.07976 0.00066 0.00000 0.01407 0.01382 2.09358 A16 1.75181 -0.00033 0.00000 -0.06086 -0.06017 1.69164 A17 2.21616 0.00014 0.00000 -0.00387 -0.00398 2.21218 A18 1.85969 0.00032 0.00000 0.01631 0.01381 1.87351 A19 1.54408 -0.00043 0.00000 0.01680 0.01827 1.56235 A20 2.08594 0.00040 0.00000 -0.00959 -0.01015 2.07579 A21 2.09787 -0.00132 0.00000 0.00121 0.00142 2.09929 A22 2.07724 0.00082 0.00000 0.00480 0.00492 2.08216 A23 1.66384 -0.00035 0.00000 -0.01283 -0.01288 1.65096 A24 1.74041 0.00013 0.00000 -0.02603 -0.02498 1.71543 A25 1.66604 -0.00016 0.00000 0.04551 0.04460 1.71064 A26 2.08444 -0.00046 0.00000 0.01359 0.01319 2.09763 A27 2.09612 0.00072 0.00000 -0.01138 -0.01140 2.08472 A28 2.02986 -0.00010 0.00000 -0.00489 -0.00437 2.02549 A29 1.62404 -0.00074 0.00000 0.01635 0.01640 1.64044 A30 1.71012 -0.00028 0.00000 -0.00437 -0.00346 1.70666 A31 1.76209 0.00019 0.00000 -0.03327 -0.03443 1.72766 A32 2.10293 0.00050 0.00000 -0.00786 -0.00826 2.09467 A33 2.07561 -0.00010 0.00000 0.01483 0.01506 2.09067 A34 2.02180 -0.00002 0.00000 0.00175 0.00181 2.02360 A35 2.07246 -0.00023 0.00000 0.00448 0.00433 2.07679 A36 2.07965 0.00073 0.00000 0.00579 0.00564 2.08530 A37 2.09897 -0.00036 0.00000 -0.00418 -0.00425 2.09471 A38 1.94614 -0.00076 0.00000 -0.00350 -0.00312 1.94302 A39 1.86028 -0.00017 0.00000 -0.00760 -0.00743 1.85285 A40 1.95705 0.00035 0.00000 0.00529 0.00440 1.96145 A41 1.85055 0.00009 0.00000 0.00242 0.00226 1.85281 A42 1.95011 0.00034 0.00000 0.00448 0.00429 1.95440 A43 1.89342 0.00012 0.00000 -0.00187 -0.00113 1.89230 A44 1.97665 -0.00070 0.00000 -0.00722 -0.00844 1.96821 A45 1.95604 -0.00042 0.00000 -0.00581 -0.00557 1.95047 A46 1.83321 0.00035 0.00000 0.01572 0.01611 1.84932 A47 1.94808 0.00042 0.00000 -0.00611 -0.00620 1.94188 A48 1.88262 0.00041 0.00000 0.00891 0.00961 1.89223 A49 1.85787 0.00002 0.00000 -0.00303 -0.00316 1.85470 D1 -0.13755 0.00075 0.00000 0.00967 0.01017 -0.12739 D2 3.01786 0.00039 0.00000 0.00571 0.00645 3.02431 D3 0.07090 -0.00042 0.00000 -0.00382 -0.00410 0.06680 D4 2.76961 0.00008 0.00000 0.01559 0.01585 2.78546 D5 -1.87169 -0.00046 0.00000 0.00350 0.00496 -1.86673 D6 -3.08622 -0.00004 0.00000 0.00059 0.00005 -3.08617 D7 -0.38750 0.00047 0.00000 0.02000 0.02000 -0.36750 D8 1.25438 -0.00007 0.00000 0.00791 0.00911 1.26349 D9 0.14755 -0.00073 0.00000 -0.01103 -0.01155 0.13600 D10 -3.01419 -0.00056 0.00000 -0.01352 -0.01425 -3.02843 D11 -0.10018 0.00024 0.00000 0.00835 0.00871 -0.09147 D12 -2.80684 -0.00042 0.00000 0.00461 0.00449 -2.80235 D13 1.81026 0.00047 0.00000 0.02431 0.02268 1.83295 D14 3.06388 0.00007 0.00000 0.01121 0.01181 3.07569 D15 0.35721 -0.00059 0.00000 0.00747 0.00760 0.36481 D16 -1.30886 0.00030 0.00000 0.02717 0.02579 -1.28307 D17 0.01771 0.00009 0.00000 -0.00274 -0.00279 0.01492 D18 -2.63637 -0.00061 0.00000 -0.03015 -0.03047 -2.66683 D19 1.88598 -0.00037 0.00000 -0.06419 -0.06446 1.82152 D20 2.68899 0.00086 0.00000 -0.00233 -0.00200 2.68699 D21 0.03492 0.00015 0.00000 -0.02974 -0.02968 0.00524 D22 -1.72592 0.00039 0.00000 -0.06379 -0.06367 -1.78959 D23 -1.71274 0.00013 0.00000 -0.04470 -0.04525 -1.75799 D24 1.91637 -0.00057 0.00000 -0.07211 -0.07293 1.84345 D25 0.15554 -0.00033 0.00000 -0.10615 -0.10692 0.04862 D26 -3.07629 0.00058 0.00000 0.08582 0.08528 -2.99101 D27 1.08861 0.00026 0.00000 0.09127 0.09100 1.17961 D28 -0.97768 0.00031 0.00000 0.09951 0.09870 -0.87897 D29 -1.15494 0.00101 0.00000 0.09863 0.09811 -1.05683 D30 3.00997 0.00070 0.00000 0.10409 0.10382 3.11379 D31 0.94368 0.00075 0.00000 0.11233 0.11153 1.05521 D32 1.10958 0.00067 0.00000 0.09020 0.09017 1.19975 D33 -1.00870 0.00035 0.00000 0.09565 0.09588 -0.91282 D34 -3.07499 0.00040 0.00000 0.10389 0.10359 -2.97140 D35 2.81984 0.00054 0.00000 0.08332 0.08321 2.90305 D36 -1.34961 0.00000 0.00000 0.08859 0.08881 -1.26079 D37 0.70818 -0.00011 0.00000 0.08949 0.08964 0.79782 D38 0.85955 0.00116 0.00000 0.10170 0.10187 0.96141 D39 2.97328 0.00062 0.00000 0.10697 0.10747 3.08075 D40 -1.25212 0.00051 0.00000 0.10787 0.10830 -1.14382 D41 -1.37971 0.00110 0.00000 0.09653 0.09623 -1.28348 D42 0.73403 0.00056 0.00000 0.10181 0.10184 0.83586 D43 2.79181 0.00045 0.00000 0.10270 0.10267 2.89448 D44 -1.15430 0.00039 0.00000 -0.00580 -0.00473 -1.15903 D45 -2.97498 0.00056 0.00000 0.02924 0.02948 -2.94550 D46 0.58175 0.00012 0.00000 0.03760 0.03744 0.61919 D47 1.76063 -0.00004 0.00000 -0.02326 -0.02248 1.73815 D48 -0.06005 0.00014 0.00000 0.01178 0.01173 -0.04832 D49 -2.78651 -0.00030 0.00000 0.02014 0.01969 -2.76682 D50 0.01519 -0.00051 0.00000 -0.01935 -0.01939 -0.00420 D51 2.88813 -0.00002 0.00000 0.00493 0.00465 2.89278 D52 -2.90243 0.00019 0.00000 -0.00167 -0.00138 -2.90381 D53 -0.02948 0.00068 0.00000 0.02262 0.02266 -0.00683 D54 -0.99072 -0.00070 0.00000 -0.06223 -0.06295 -1.05367 D55 -3.00272 -0.00033 0.00000 -0.05893 -0.05980 -3.06252 D56 1.21099 -0.00057 0.00000 -0.05487 -0.05623 1.15476 D57 -2.72551 -0.00033 0.00000 -0.07246 -0.07215 -2.79767 D58 1.54568 0.00004 0.00000 -0.06916 -0.06900 1.47668 D59 -0.52380 -0.00020 0.00000 -0.06510 -0.06544 -0.58923 D60 0.81870 -0.00066 0.00000 -0.06868 -0.06865 0.75005 D61 -1.19329 -0.00029 0.00000 -0.06538 -0.06550 -1.25880 D62 3.02042 -0.00053 0.00000 -0.06132 -0.06194 2.95848 D63 1.19651 0.00052 0.00000 -0.00377 -0.00499 1.19152 D64 -1.67338 -0.00014 0.00000 -0.02992 -0.03073 -1.70411 D65 2.96129 -0.00018 0.00000 -0.00026 -0.00057 2.96072 D66 0.09139 -0.00085 0.00000 -0.02641 -0.02631 0.06508 D67 -0.62386 0.00076 0.00000 0.02235 0.02239 -0.60147 D68 2.78944 0.00010 0.00000 -0.00380 -0.00336 2.78608 D69 -1.13025 -0.00018 0.00000 -0.05542 -0.05419 -1.18444 D70 1.09274 -0.00054 0.00000 -0.07480 -0.07418 1.01856 D71 3.10282 -0.00052 0.00000 -0.07219 -0.07142 3.03140 D72 0.61031 -0.00097 0.00000 -0.05158 -0.05139 0.55892 D73 2.83330 -0.00134 0.00000 -0.07097 -0.07137 2.76193 D74 -1.43981 -0.00132 0.00000 -0.06836 -0.06862 -1.50842 D75 -2.95471 0.00006 0.00000 -0.03260 -0.03203 -2.98675 D76 -0.73172 -0.00031 0.00000 -0.05199 -0.05201 -0.78374 D77 1.27835 -0.00029 0.00000 -0.04938 -0.04926 1.22910 D78 -0.04888 -0.00002 0.00000 0.06800 0.06788 0.01900 D79 -2.27603 0.00078 0.00000 0.08713 0.08742 -2.18860 D80 1.97214 0.00028 0.00000 0.08883 0.08895 2.06109 D81 2.15068 -0.00048 0.00000 0.07104 0.07061 2.22129 D82 -0.07647 0.00032 0.00000 0.09018 0.09016 0.01369 D83 -2.11149 -0.00019 0.00000 0.09188 0.09169 -2.01980 D84 -2.09866 -0.00010 0.00000 0.07541 0.07515 -2.02352 D85 1.95737 0.00070 0.00000 0.09455 0.09469 2.05206 D86 -0.07765 0.00020 0.00000 0.09625 0.09622 0.01857 Item Value Threshold Converged? Maximum Force 0.009965 0.000450 NO RMS Force 0.001109 0.000300 NO Maximum Displacement 0.259277 0.001800 NO RMS Displacement 0.062098 0.001200 NO Predicted change in Energy=-1.452006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.591348 -1.100550 -0.282334 2 8 0 2.100894 0.066711 0.290164 3 6 0 1.547308 1.186725 -0.328530 4 6 0 0.484110 0.687233 -1.231232 5 6 0 0.518442 -0.684254 -1.213329 6 1 0 0.136737 1.303147 -2.025152 7 1 0 0.207418 -1.338478 -1.991359 8 8 0 1.912540 2.294563 -0.088299 9 8 0 2.006309 -2.179645 0.003847 10 6 0 -2.176079 -0.706292 -0.675540 11 6 0 -1.231377 -1.389059 0.052613 12 6 0 -1.215859 1.336557 0.085285 13 6 0 -2.163144 0.692603 -0.658180 14 1 0 -2.761931 -1.216952 -1.415691 15 1 0 -1.105030 -2.446985 -0.083910 16 1 0 -1.082129 2.397337 -0.017041 17 1 0 -2.733154 1.235068 -1.387826 18 6 0 -0.767472 -0.828339 1.385995 19 1 0 0.181954 -1.248631 1.679464 20 1 0 -1.488142 -1.166635 2.122995 21 6 0 -0.744498 0.729750 1.398803 22 1 0 0.225595 1.104479 1.687173 23 1 0 -1.441106 1.076547 2.154496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396384 0.000000 3 C 2.288165 1.394156 0.000000 4 C 2.307066 2.305144 1.481471 0.000000 5 C 1.480264 2.308375 2.311277 1.372034 0.000000 6 H 3.306216 3.278319 2.209478 1.063168 2.180486 7 H 2.211930 3.281029 3.307107 2.181251 1.063050 8 O 3.415787 2.267606 1.190970 2.435203 3.475996 9 O 1.191024 2.266503 3.413737 3.472967 2.435459 10 C 3.808354 4.452260 4.191365 3.054065 2.747753 11 C 2.857133 3.644136 3.808021 2.983646 2.271833 12 C 3.735645 3.557433 2.797996 2.246048 2.962747 13 C 4.177663 4.412836 3.757697 2.708574 3.065098 14 H 4.499899 5.310819 5.052636 3.767855 3.329499 15 H 3.020383 4.091033 4.505395 3.696626 2.649239 16 H 4.410563 3.956997 2.911451 2.617598 3.672756 17 H 5.037712 5.248688 4.409853 3.267328 3.779831 18 C 2.901974 3.198356 3.515435 3.273117 2.903587 19 H 2.420118 2.709724 3.439068 3.508707 2.966479 20 H 3.908099 4.214450 4.556560 4.310157 3.923026 21 C 3.410630 3.124893 2.906008 2.903166 3.227640 22 H 3.256746 2.558387 2.411793 2.959394 3.420269 23 H 4.457990 4.128107 3.886924 3.914228 4.275803 6 7 8 9 10 6 H 0.000000 7 H 2.642786 0.000000 8 O 2.808519 4.441628 0.000000 9 O 4.443194 2.815034 4.476138 0.000000 10 C 3.347897 2.795013 5.105564 4.486057 0.000000 11 C 3.665626 2.500103 4.844909 3.333169 1.374351 12 C 2.506905 3.673415 3.276398 4.769976 2.382039 13 C 2.744235 3.394440 4.416134 5.106116 1.399062 14 H 3.889038 3.027078 5.995280 5.067345 1.073229 15 H 4.401579 2.567035 5.620322 3.124036 2.127719 16 H 2.591408 4.417825 2.997279 5.521562 3.356019 17 H 2.940594 3.954031 4.939005 6.004959 2.141626 18 C 4.122711 3.552066 4.371329 3.380860 2.499799 19 H 4.498644 3.672011 4.321358 2.646270 3.376463 20 H 5.093838 4.453355 5.332387 4.210482 2.918386 21 C 3.581735 4.083737 3.423443 4.239979 2.900783 22 H 3.718699 4.415877 2.722937 4.097560 3.824833 23 H 4.473298 5.073273 4.214337 5.206990 3.424588 11 12 13 14 15 11 C 0.000000 12 C 2.725856 0.000000 13 C 2.388877 1.365564 0.000000 14 H 2.127941 3.341209 2.139806 0.000000 15 H 1.074156 3.788945 3.362500 2.456002 0.000000 16 H 3.789977 1.074062 2.117964 4.223866 4.844838 17 H 3.349066 2.117201 1.073109 2.452347 4.231844 18 C 1.519053 2.565086 2.905136 3.460973 2.212371 19 H 2.159600 3.343424 3.838288 4.271704 2.490356 20 H 2.098067 3.239193 3.412819 3.761300 2.580020 21 C 2.557075 1.521750 2.499023 3.972539 3.524212 22 H 3.318477 2.167417 3.372892 4.893069 4.185714 23 H 3.246708 2.097612 2.929146 4.444204 4.187922 16 17 18 19 20 16 H 0.000000 17 H 2.440452 0.000000 18 C 3.531643 3.976887 0.000000 19 H 4.215343 4.906617 1.078972 0.000000 20 H 4.176901 4.432166 1.084887 1.729932 0.000000 21 C 2.213471 3.460549 1.558311 2.202516 2.161883 22 H 2.507183 4.269293 2.193781 2.353527 2.878332 23 H 2.566890 3.773932 2.161705 2.875141 2.243896 21 22 23 21 C 0.000000 22 H 1.079194 0.000000 23 H 1.084713 1.731203 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403783 1.164518 -0.216954 2 8 0 -1.951162 0.038135 0.400723 3 6 0 -1.460868 -1.122833 -0.195462 4 6 0 -0.396989 -0.697435 -1.134585 5 6 0 -0.370891 0.674166 -1.157097 6 1 0 -0.094470 -1.350949 -1.916715 7 1 0 -0.048767 1.291077 -1.960672 8 8 0 -1.868829 -2.205929 0.085394 9 8 0 -1.764735 2.268819 0.045292 10 6 0 2.333211 0.592217 -0.676198 11 6 0 1.435556 1.337088 0.050591 12 6 0 1.301547 -1.383055 0.165274 13 6 0 2.259481 -0.803631 -0.616644 14 1 0 2.924388 1.054670 -1.443314 15 1 0 1.352630 2.395168 -0.114937 16 1 0 1.119320 -2.439380 0.097591 17 1 0 2.788998 -1.391814 -1.341361 18 6 0 0.977062 0.836458 1.409516 19 1 0 0.053628 1.306812 1.709877 20 1 0 1.727907 1.163698 2.120942 21 6 0 0.886242 -0.718047 1.469502 22 1 0 -0.092725 -1.040827 1.789029 23 1 0 1.583496 -1.073326 2.220645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2028807 0.9042163 0.6886575 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9880029499 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999733 -0.021599 0.003892 -0.007284 Ang= -2.65 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603422938 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000765310 -0.000182422 -0.000967130 2 8 0.001204315 -0.000040603 -0.000147356 3 6 -0.000646505 -0.000157477 0.000053557 4 6 0.000481975 0.001095217 -0.000147918 5 6 -0.000876553 -0.000712781 0.000279042 6 1 0.000088112 -0.000111886 -0.000311527 7 1 0.000261564 0.000019682 -0.000225194 8 8 0.000325609 0.000202359 0.000074408 9 8 -0.000296153 -0.000370303 0.000550278 10 6 0.002778320 -0.001408181 0.001690941 11 6 -0.002947419 0.002378057 -0.001635574 12 6 0.003714289 0.002234325 0.003075062 13 6 -0.003327583 -0.003730182 -0.001034349 14 1 0.000768716 -0.000229042 -0.000249221 15 1 -0.000640676 0.000136655 0.000025265 16 1 0.000086264 0.000032780 0.000353902 17 1 -0.000300996 -0.000275866 -0.000031912 18 6 -0.000873456 -0.000097805 -0.000693215 19 1 0.000183758 0.000365958 -0.000090888 20 1 -0.000216487 -0.000282543 -0.000342826 21 6 0.000184387 0.000501220 0.000365602 22 1 -0.000707730 0.000460843 -0.000384548 23 1 -0.000009060 0.000171995 -0.000206400 ------------------------------------------------------------------- Cartesian Forces: Max 0.003730182 RMS 0.001176712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004359228 RMS 0.000619959 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 13 14 15 16 17 18 24 25 26 27 30 31 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 --- -0.06294 0.00103 0.00376 0.00991 0.01240 Eigenvalues --- 0.01406 0.01575 0.01988 0.02264 0.02492 Eigenvalues --- 0.02736 0.02933 0.03345 0.03457 0.04518 Eigenvalues --- 0.04676 0.04857 0.05291 0.05406 0.06456 Eigenvalues --- 0.06916 0.07152 0.07403 0.07639 0.08350 Eigenvalues --- 0.08563 0.09192 0.10065 0.10520 0.11003 Eigenvalues --- 0.11525 0.13065 0.13422 0.14388 0.15470 Eigenvalues --- 0.15886 0.20143 0.21426 0.22110 0.24854 Eigenvalues --- 0.24997 0.25297 0.25965 0.29537 0.30362 Eigenvalues --- 0.31490 0.34126 0.35656 0.35797 0.35825 Eigenvalues --- 0.35833 0.35894 0.36013 0.36040 0.36129 Eigenvalues --- 0.37030 0.37076 0.41059 0.43206 0.57820 Eigenvalues --- 0.60540 1.10352 1.117921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 D20 1 0.58218 0.53134 0.22583 -0.16721 0.14959 R17 R12 D67 D15 D49 1 -0.14425 -0.13094 0.12222 -0.11819 -0.11238 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07432 -0.01188 -0.00005 -0.06294 2 R2 -0.00033 0.00679 -0.00026 0.00103 3 R3 -0.00010 -0.00995 0.00055 0.00376 4 R4 0.07399 -0.00868 0.00023 0.00991 5 R5 -0.00161 -0.00033 -0.00079 0.01240 6 R6 -0.00010 -0.00956 0.00039 0.01406 7 R7 -0.00225 -0.16721 -0.00095 0.01575 8 R8 0.00111 -0.00341 0.00030 0.01988 9 R9 -0.39545 0.58218 -0.00012 0.02264 10 R10 0.00112 -0.00256 0.00006 0.02492 11 R11 -0.41614 0.53134 -0.00040 0.02736 12 R12 0.01447 -0.13094 0.00105 0.02933 13 R13 -0.24248 0.22583 0.00003 0.03345 14 R14 -0.00012 0.00252 0.00026 0.03457 15 R15 0.00035 0.00014 0.00018 0.04518 16 R16 -0.02506 0.00377 0.00051 0.04676 17 R17 0.01495 -0.14425 0.00020 0.04857 18 R18 0.00036 -0.00051 -0.00040 0.05291 19 R19 -0.02305 0.00558 0.00019 0.05406 20 R20 -0.00012 0.00340 0.00005 0.06456 21 R21 0.00027 -0.00446 -0.00044 0.06916 22 R22 -0.00022 0.00086 -0.00002 0.07152 23 R23 -0.08610 0.01155 0.00014 0.07403 24 R24 0.00025 -0.00048 0.00030 0.07639 25 R25 -0.00021 0.00040 0.00065 0.08350 26 A1 -0.07476 -0.00084 0.00079 0.08563 27 A2 0.06467 -0.01199 0.00008 0.09192 28 A3 0.00896 0.01308 0.00136 0.10065 29 A4 0.04500 -0.02896 -0.00016 0.10520 30 A5 -0.07664 -0.00018 -0.00040 0.11003 31 A6 0.06489 -0.01406 0.00006 0.11525 32 A7 0.00919 0.01444 0.00064 0.13065 33 A8 0.03741 0.02074 0.00102 0.13422 34 A9 -0.14442 0.00222 -0.00047 0.14388 35 A10 0.04296 -0.04889 -0.00018 0.15470 36 A11 0.06121 0.03652 0.00008 0.15886 37 A12 0.04206 -0.00874 -0.00115 0.20143 38 A13 -0.00279 -0.06988 0.00055 0.21426 39 A14 0.03489 0.01843 0.00136 0.22110 40 A15 -0.14179 0.00358 0.00023 0.24854 41 A16 0.05080 -0.06939 -0.00023 0.24997 42 A17 0.06216 0.02802 0.00083 0.25297 43 A18 0.02352 0.00021 -0.00039 0.25965 44 A19 0.00883 -0.04340 -0.00033 0.29537 45 A20 0.05510 0.00957 -0.00055 0.30362 46 A21 -0.00859 0.00769 0.00593 0.31490 47 A22 -0.04896 -0.01783 0.00175 0.34126 48 A23 0.02337 -0.03928 -0.00073 0.35656 49 A24 0.03143 -0.02407 0.00006 0.35797 50 A25 0.02954 -0.05142 0.00004 0.35825 51 A26 0.06755 0.01248 -0.00018 0.35833 52 A27 -0.12992 0.02860 0.00005 0.35894 53 A28 0.02722 0.00606 0.00000 0.36013 54 A29 0.01686 -0.04708 0.00013 0.36040 55 A30 0.04855 -0.01604 0.00089 0.36129 56 A31 0.02161 -0.06023 0.00025 0.37030 57 A32 0.06936 0.00874 0.00021 0.37076 58 A33 -0.13157 0.03121 -0.00156 0.41059 59 A34 0.02687 0.01039 -0.00220 0.43206 60 A35 0.05495 0.00745 -0.00001 0.57820 61 A36 -0.04864 -0.01280 0.00047 0.60540 62 A37 -0.00873 0.01151 0.00004 1.10352 63 A38 0.01814 0.01141 0.00050 1.11792 64 A39 0.01585 -0.00606 0.000001000.00000 65 A40 0.02250 0.01980 0.000001000.00000 66 A41 -0.00103 -0.00905 0.000001000.00000 67 A42 -0.04492 -0.00225 0.000001000.00000 68 A43 -0.00935 -0.01689 0.000001000.00000 69 A44 0.02484 0.02400 0.000001000.00000 70 A45 0.01812 0.01553 0.000001000.00000 71 A46 0.01431 -0.01010 0.000001000.00000 72 A47 -0.04605 -0.00423 0.000001000.00000 73 A48 -0.00952 -0.02378 0.000001000.00000 74 A49 -0.00094 -0.00514 0.000001000.00000 75 D1 -0.22525 0.06890 0.000001000.00000 76 D2 -0.12117 0.04493 0.000001000.00000 77 D3 0.13350 -0.04987 0.000001000.00000 78 D4 0.06156 0.06298 0.000001000.00000 79 D5 0.07937 -0.02758 0.000001000.00000 80 D6 0.01674 -0.02311 0.000001000.00000 81 D7 -0.05520 0.08974 0.000001000.00000 82 D8 -0.03738 -0.00082 0.000001000.00000 83 D9 0.22405 -0.05935 0.000001000.00000 84 D10 0.11973 -0.05143 0.000001000.00000 85 D11 -0.13222 0.02255 0.000001000.00000 86 D12 -0.06023 -0.10987 0.000001000.00000 87 D13 -0.06257 -0.00104 0.000001000.00000 88 D14 -0.01629 0.01423 0.000001000.00000 89 D15 0.05569 -0.11819 0.000001000.00000 90 D16 0.05335 -0.00935 0.000001000.00000 91 D17 0.00008 0.01652 0.000001000.00000 92 D18 0.14269 -0.09831 0.000001000.00000 93 D19 0.08068 -0.05403 0.000001000.00000 94 D20 -0.14416 0.14959 0.000001000.00000 95 D21 -0.00155 0.03476 0.000001000.00000 96 D22 -0.06356 0.07904 0.000001000.00000 97 D23 -0.07941 0.06679 0.000001000.00000 98 D24 0.06321 -0.04804 0.000001000.00000 99 D25 0.00119 -0.00377 0.000001000.00000 100 D26 0.01543 -0.01490 0.000001000.00000 101 D27 -0.06683 -0.01172 0.000001000.00000 102 D28 -0.11216 -0.00412 0.000001000.00000 103 D29 0.08042 -0.01270 0.000001000.00000 104 D30 -0.00185 -0.00952 0.000001000.00000 105 D31 -0.04717 -0.00192 0.000001000.00000 106 D32 0.15784 -0.00526 0.000001000.00000 107 D33 0.07558 -0.00208 0.000001000.00000 108 D34 0.03025 0.00552 0.000001000.00000 109 D35 -0.01145 0.00040 0.000001000.00000 110 D36 0.06882 0.00018 0.000001000.00000 111 D37 0.11159 -0.01154 0.000001000.00000 112 D38 -0.07439 0.00701 0.000001000.00000 113 D39 0.00589 0.00679 0.000001000.00000 114 D40 0.04865 -0.00493 0.000001000.00000 115 D41 -0.15026 -0.00609 0.000001000.00000 116 D42 -0.06999 -0.00631 0.000001000.00000 117 D43 -0.02722 -0.01803 0.000001000.00000 118 D44 0.06148 -0.02969 0.000001000.00000 119 D45 -0.00397 0.02007 0.000001000.00000 120 D46 0.08370 -0.10721 0.000001000.00000 121 D47 0.04335 -0.03486 0.000001000.00000 122 D48 -0.02210 0.01490 0.000001000.00000 123 D49 0.06557 -0.11238 0.000001000.00000 124 D50 0.00068 -0.01168 0.000001000.00000 125 D51 -0.01153 0.01802 0.000001000.00000 126 D52 0.01308 -0.01014 0.000001000.00000 127 D53 0.00087 0.01955 0.000001000.00000 128 D54 -0.02195 0.01351 0.000001000.00000 129 D55 -0.03883 0.02194 0.000001000.00000 130 D56 -0.04979 0.03531 0.000001000.00000 131 D57 -0.03563 0.08343 0.000001000.00000 132 D58 -0.05252 0.09186 0.000001000.00000 133 D59 -0.06348 0.10522 0.000001000.00000 134 D60 0.03691 -0.03997 0.000001000.00000 135 D61 0.02003 -0.03154 0.000001000.00000 136 D62 0.00907 -0.01818 0.000001000.00000 137 D63 -0.07589 0.02967 0.000001000.00000 138 D64 -0.05798 0.00329 0.000001000.00000 139 D65 0.00407 -0.01586 0.000001000.00000 140 D66 0.02198 -0.04224 0.000001000.00000 141 D67 -0.08490 0.12222 0.000001000.00000 142 D68 -0.06699 0.09584 0.000001000.00000 143 D69 0.06694 -0.01718 0.000001000.00000 144 D70 0.03947 0.00898 0.000001000.00000 145 D71 0.05575 0.00489 0.000001000.00000 146 D72 0.06576 -0.10133 0.000001000.00000 147 D73 0.03828 -0.07517 0.000001000.00000 148 D74 0.05457 -0.07926 0.000001000.00000 149 D75 -0.00776 0.03068 0.000001000.00000 150 D76 -0.03523 0.05684 0.000001000.00000 151 D77 -0.01894 0.05275 0.000001000.00000 152 D78 0.00017 -0.00435 0.000001000.00000 153 D79 -0.00662 -0.04087 0.000001000.00000 154 D80 0.02632 -0.01795 0.000001000.00000 155 D81 0.00644 0.02506 0.000001000.00000 156 D82 -0.00036 -0.01146 0.000001000.00000 157 D83 0.03258 0.01146 0.000001000.00000 158 D84 -0.02653 0.00221 0.000001000.00000 159 D85 -0.03333 -0.03431 0.000001000.00000 160 D86 -0.00039 -0.01139 0.000001000.00000 RFO step: Lambda0=3.861176057D-08 Lambda=-5.06990112D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03107913 RMS(Int)= 0.00031214 Iteration 2 RMS(Cart)= 0.00041350 RMS(Int)= 0.00010002 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63878 0.00035 0.00000 -0.00108 -0.00106 2.63772 R2 2.79729 0.00048 0.00000 0.00206 0.00206 2.79936 R3 2.25071 0.00036 0.00000 0.00024 0.00024 2.25095 R4 2.63457 0.00047 0.00000 0.00149 0.00151 2.63608 R5 2.79957 0.00023 0.00000 0.00046 0.00045 2.80002 R6 2.25061 0.00030 0.00000 0.00032 0.00032 2.25092 R7 2.59277 0.00089 0.00000 0.00426 0.00420 2.59697 R8 2.00910 0.00014 0.00000 0.00064 0.00064 2.00973 R9 4.24442 0.00090 0.00000 0.02911 0.02914 4.27356 R10 2.00887 0.00008 0.00000 0.00074 0.00074 2.00961 R11 4.29314 0.00062 0.00000 -0.00577 -0.00583 4.28732 R12 2.59715 -0.00436 0.00000 -0.01823 -0.01824 2.57891 R13 2.64384 -0.00116 0.00000 -0.00280 -0.00278 2.64106 R14 2.02811 -0.00014 0.00000 -0.00037 -0.00037 2.02774 R15 2.02986 -0.00021 0.00000 -0.00084 -0.00084 2.02902 R16 2.87059 -0.00027 0.00000 -0.00030 -0.00030 2.87030 R17 2.58054 0.00421 0.00000 0.01956 0.01959 2.60013 R18 2.02968 0.00001 0.00000 0.00005 0.00005 2.02973 R19 2.87569 -0.00150 0.00000 -0.00677 -0.00676 2.86893 R20 2.02788 0.00004 0.00000 0.00050 0.00050 2.02839 R21 2.03896 -0.00001 0.00000 -0.00050 -0.00050 2.03846 R22 2.05014 0.00000 0.00000 0.00025 0.00025 2.05039 R23 2.94478 0.00042 0.00000 0.00046 0.00049 2.94527 R24 2.03938 -0.00058 0.00000 -0.00175 -0.00175 2.03763 R25 2.04981 -0.00008 0.00000 -0.00012 -0.00012 2.04969 A1 1.86216 0.00018 0.00000 -0.00118 -0.00123 1.86092 A2 2.13142 -0.00008 0.00000 0.00129 0.00128 2.13270 A3 2.28956 -0.00009 0.00000 -0.00022 -0.00022 2.28934 A4 1.92272 -0.00009 0.00000 0.00137 0.00138 1.92410 A5 1.85929 0.00016 0.00000 0.00224 0.00218 1.86148 A6 2.13649 -0.00030 0.00000 -0.00280 -0.00277 2.13372 A7 2.28712 0.00014 0.00000 0.00059 0.00062 2.28774 A8 1.88716 -0.00002 0.00000 -0.00275 -0.00278 1.88439 A9 2.08769 0.00008 0.00000 0.00046 0.00046 2.08814 A10 1.65946 0.00038 0.00000 0.01868 0.01888 1.67834 A11 2.21056 -0.00016 0.00000 -0.00115 -0.00113 2.20943 A12 1.87577 -0.00031 0.00000 -0.00005 -0.00046 1.87531 A13 1.59373 0.00020 0.00000 -0.00852 -0.00837 1.58536 A14 1.88332 -0.00019 0.00000 0.00188 0.00189 1.88522 A15 2.09358 -0.00025 0.00000 -0.00354 -0.00353 2.09006 A16 1.69164 0.00089 0.00000 -0.01154 -0.01133 1.68031 A17 2.21218 0.00031 0.00000 -0.00271 -0.00275 2.20943 A18 1.87351 -0.00014 0.00000 0.00006 -0.00038 1.87313 A19 1.56235 -0.00039 0.00000 0.01804 0.01822 1.58058 A20 2.07579 0.00071 0.00000 0.00212 0.00197 2.07776 A21 2.09929 -0.00079 0.00000 -0.00414 -0.00406 2.09523 A22 2.08216 0.00011 0.00000 0.00086 0.00091 2.08306 A23 1.65096 0.00024 0.00000 -0.01234 -0.01250 1.63847 A24 1.71543 -0.00019 0.00000 -0.00124 -0.00109 1.71434 A25 1.71064 0.00021 0.00000 0.01453 0.01445 1.72509 A26 2.09763 -0.00060 0.00000 -0.00270 -0.00271 2.09493 A27 2.08472 0.00025 0.00000 0.00245 0.00250 2.08722 A28 2.02549 0.00024 0.00000 0.00005 0.00003 2.02552 A29 1.64044 -0.00075 0.00000 0.00505 0.00493 1.64537 A30 1.70666 -0.00002 0.00000 0.00573 0.00587 1.71253 A31 1.72766 0.00104 0.00000 -0.00547 -0.00558 1.72208 A32 2.09467 0.00076 0.00000 0.00428 0.00425 2.09892 A33 2.09067 -0.00072 0.00000 -0.00685 -0.00681 2.08386 A34 2.02360 -0.00013 0.00000 0.00038 0.00038 2.02398 A35 2.07679 -0.00035 0.00000 0.00068 0.00053 2.07732 A36 2.08530 -0.00019 0.00000 -0.00521 -0.00519 2.08010 A37 2.09471 0.00049 0.00000 0.00156 0.00158 2.09629 A38 1.94302 0.00002 0.00000 0.00244 0.00249 1.94550 A39 1.85285 -0.00062 0.00000 -0.00662 -0.00662 1.84623 A40 1.96145 0.00074 0.00000 0.00753 0.00747 1.96891 A41 1.85281 0.00024 0.00000 0.00006 0.00005 1.85286 A42 1.95440 -0.00057 0.00000 -0.00507 -0.00513 1.94927 A43 1.89230 0.00017 0.00000 0.00109 0.00119 1.89348 A44 1.96821 -0.00080 0.00000 -0.00514 -0.00518 1.96303 A45 1.95047 -0.00022 0.00000 -0.00167 -0.00166 1.94881 A46 1.84932 0.00014 0.00000 -0.00026 -0.00024 1.84908 A47 1.94188 0.00082 0.00000 0.00992 0.00988 1.95176 A48 1.89223 0.00024 0.00000 -0.00043 -0.00037 1.89185 A49 1.85470 -0.00016 0.00000 -0.00284 -0.00286 1.85185 D1 -0.12739 0.00024 0.00000 0.00519 0.00528 -0.12210 D2 3.02431 0.00031 0.00000 0.01537 0.01552 3.03983 D3 0.06680 -0.00008 0.00000 0.00521 0.00516 0.07196 D4 2.78546 -0.00026 0.00000 -0.00453 -0.00452 2.78094 D5 -1.86673 -0.00023 0.00000 0.00918 0.00952 -1.85720 D6 -3.08617 -0.00015 0.00000 -0.00623 -0.00634 -3.09251 D7 -0.36750 -0.00033 0.00000 -0.01597 -0.01602 -0.38352 D8 1.26349 -0.00030 0.00000 -0.00226 -0.00197 1.26152 D9 0.13600 -0.00029 0.00000 -0.01254 -0.01266 0.12335 D10 -3.02843 0.00001 0.00000 -0.01120 -0.01136 -3.03979 D11 -0.09147 0.00023 0.00000 0.01605 0.01609 -0.07538 D12 -2.80235 0.00049 0.00000 0.02350 0.02350 -2.77885 D13 1.83295 0.00004 0.00000 0.02253 0.02223 1.85517 D14 3.07569 -0.00010 0.00000 0.01461 0.01469 3.09038 D15 0.36481 0.00016 0.00000 0.02206 0.02210 0.38691 D16 -1.28307 -0.00030 0.00000 0.02109 0.02082 -1.26225 D17 0.01492 -0.00009 0.00000 -0.01288 -0.01288 0.00204 D18 -2.66683 0.00029 0.00000 -0.00216 -0.00223 -2.66906 D19 1.82152 0.00078 0.00000 -0.02507 -0.02501 1.79652 D20 2.68699 -0.00029 0.00000 -0.02055 -0.02048 2.66651 D21 0.00524 0.00009 0.00000 -0.00982 -0.00984 -0.00460 D22 -1.78959 0.00058 0.00000 -0.03274 -0.03262 -1.82220 D23 -1.75799 -0.00038 0.00000 -0.03274 -0.03279 -1.79078 D24 1.84345 0.00001 0.00000 -0.02202 -0.02215 1.82130 D25 0.04862 0.00049 0.00000 -0.04493 -0.04492 0.00370 D26 -2.99101 0.00065 0.00000 0.04485 0.04486 -2.94615 D27 1.17961 0.00003 0.00000 0.03852 0.03850 1.21811 D28 -0.87897 -0.00008 0.00000 0.03799 0.03798 -0.84099 D29 -1.05683 0.00070 0.00000 0.04881 0.04885 -1.00798 D30 3.11379 0.00008 0.00000 0.04248 0.04248 -3.12691 D31 1.05521 -0.00003 0.00000 0.04195 0.04197 1.09718 D32 1.19975 0.00052 0.00000 0.04392 0.04396 1.24371 D33 -0.91282 -0.00010 0.00000 0.03759 0.03760 -0.87522 D34 -2.97140 -0.00021 0.00000 0.03706 0.03708 -2.93432 D35 2.90305 0.00074 0.00000 0.04743 0.04738 2.95043 D36 -1.26079 0.00013 0.00000 0.04172 0.04173 -1.21906 D37 0.79782 0.00039 0.00000 0.04496 0.04501 0.84283 D38 0.96141 0.00064 0.00000 0.04980 0.04974 1.01115 D39 3.08075 0.00003 0.00000 0.04408 0.04409 3.12484 D40 -1.14382 0.00029 0.00000 0.04732 0.04736 -1.09645 D41 -1.28348 0.00049 0.00000 0.04561 0.04550 -1.23798 D42 0.83586 -0.00011 0.00000 0.03989 0.03985 0.87571 D43 2.89448 0.00014 0.00000 0.04313 0.04312 2.93760 D44 -1.15903 -0.00061 0.00000 -0.03160 -0.03137 -1.19039 D45 -2.94550 -0.00040 0.00000 -0.02201 -0.02194 -2.96743 D46 0.61919 -0.00017 0.00000 -0.02149 -0.02146 0.59773 D47 1.73815 -0.00045 0.00000 -0.03680 -0.03664 1.70152 D48 -0.04832 -0.00024 0.00000 -0.02721 -0.02721 -0.07552 D49 -2.76682 -0.00001 0.00000 -0.02669 -0.02673 -2.79355 D50 -0.00420 0.00035 0.00000 0.02580 0.02582 0.02162 D51 2.89278 0.00021 0.00000 0.01247 0.01243 2.90522 D52 -2.90381 0.00031 0.00000 0.03166 0.03176 -2.87206 D53 -0.00683 0.00018 0.00000 0.01833 0.01837 0.01154 D54 -1.05367 0.00021 0.00000 -0.00030 -0.00045 -1.05412 D55 -3.06252 0.00027 0.00000 0.00216 0.00200 -3.06051 D56 1.15476 0.00005 0.00000 0.00082 0.00061 1.15537 D57 -2.79767 -0.00026 0.00000 0.00491 0.00495 -2.79271 D58 1.47668 -0.00020 0.00000 0.00736 0.00740 1.48408 D59 -0.58923 -0.00042 0.00000 0.00603 0.00601 -0.58322 D60 0.75005 0.00017 0.00000 0.00609 0.00609 0.75614 D61 -1.25880 0.00022 0.00000 0.00855 0.00854 -1.25025 D62 2.95848 0.00000 0.00000 0.00721 0.00715 2.96563 D63 1.19152 0.00013 0.00000 -0.02439 -0.02461 1.16691 D64 -1.70411 0.00036 0.00000 -0.01002 -0.01013 -1.71424 D65 2.96072 -0.00021 0.00000 -0.01384 -0.01391 2.94681 D66 0.06508 0.00002 0.00000 0.00054 0.00058 0.06566 D67 -0.60147 -0.00050 0.00000 -0.01966 -0.01967 -0.62114 D68 2.78608 -0.00026 0.00000 -0.00528 -0.00519 2.78089 D69 -1.18444 0.00019 0.00000 0.00328 0.00347 -1.18098 D70 1.01856 0.00047 0.00000 0.01119 0.01128 1.02985 D71 3.03140 0.00025 0.00000 0.00681 0.00692 3.03832 D72 0.55892 -0.00025 0.00000 0.00414 0.00416 0.56308 D73 2.76193 0.00003 0.00000 0.01204 0.01198 2.77390 D74 -1.50842 -0.00019 0.00000 0.00766 0.00761 -1.50081 D75 -2.98675 -0.00031 0.00000 -0.00045 -0.00037 -2.98711 D76 -0.78374 -0.00003 0.00000 0.00745 0.00745 -0.77629 D77 1.22910 -0.00025 0.00000 0.00308 0.00309 1.23218 D78 0.01900 -0.00021 0.00000 -0.00265 -0.00268 0.01633 D79 -2.18860 0.00006 0.00000 -0.00435 -0.00431 -2.19291 D80 2.06109 -0.00035 0.00000 -0.00626 -0.00624 2.05486 D81 2.22129 -0.00005 0.00000 0.00259 0.00251 2.22380 D82 0.01369 0.00022 0.00000 0.00088 0.00088 0.01456 D83 -2.01980 -0.00019 0.00000 -0.00103 -0.00105 -2.02085 D84 -2.02352 0.00002 0.00000 0.00041 0.00035 -2.02317 D85 2.05206 0.00029 0.00000 -0.00129 -0.00128 2.05078 D86 0.01857 -0.00011 0.00000 -0.00320 -0.00321 0.01536 Item Value Threshold Converged? Maximum Force 0.004359 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.120684 0.001800 NO RMS Displacement 0.031097 0.001200 NO Predicted change in Energy=-2.667054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588154 -1.130855 -0.321913 2 8 0 2.117597 0.015886 0.272220 3 6 0 1.565659 1.158445 -0.307278 4 6 0 0.494116 0.696211 -1.220289 5 6 0 0.509060 -0.677928 -1.230114 6 1 0 0.160942 1.332204 -2.004861 7 1 0 0.186068 -1.309744 -2.022194 8 8 0 1.940789 2.255083 -0.032554 9 8 0 1.985887 -2.222669 -0.060016 10 6 0 -2.158291 -0.723858 -0.672001 11 6 0 -1.216166 -1.381513 0.064407 12 6 0 -1.234292 1.346197 0.085223 13 6 0 -2.179828 0.673450 -0.654073 14 1 0 -2.715163 -1.248850 -1.424116 15 1 0 -1.079539 -2.439294 -0.059239 16 1 0 -1.116392 2.408134 -0.024580 17 1 0 -2.762570 1.197334 -1.387619 18 6 0 -0.763020 -0.801106 1.392878 19 1 0 0.191593 -1.202983 1.694235 20 1 0 -1.482289 -1.148306 2.127297 21 6 0 -0.760516 0.757434 1.401941 22 1 0 0.198359 1.155126 1.693599 23 1 0 -1.467426 1.096501 2.151458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395822 0.000000 3 C 2.289458 1.394954 0.000000 4 C 2.311314 2.307838 1.481707 0.000000 5 C 1.481356 2.307764 2.310907 1.374255 0.000000 6 H 3.306949 3.278154 2.210251 1.063506 2.182212 7 H 2.211064 3.279090 3.306988 2.182155 1.063441 8 O 3.416527 2.266749 1.191138 2.435910 3.476571 9 O 1.191150 2.266904 3.416089 3.477280 2.436467 10 C 3.784714 4.440945 4.188543 3.058182 2.725502 11 C 2.841881 3.620758 3.785247 2.982021 2.268750 12 C 3.777267 3.611074 2.833555 2.261468 2.977662 13 C 4.190888 4.445028 3.792646 2.733331 3.064011 14 H 4.443796 5.275670 5.036650 3.758229 3.280123 15 H 2.982884 4.044682 4.472396 3.695378 2.645185 16 H 4.464014 4.033563 2.972380 2.637070 3.690418 17 H 5.048267 5.288376 4.461191 3.299262 3.774253 18 C 2.928696 3.197078 3.486132 3.263586 2.917781 19 H 2.453658 2.686496 3.386806 3.491835 2.988024 20 H 3.927665 4.213767 4.531914 4.302877 3.931785 21 C 3.471824 3.179575 2.914332 2.907566 3.255734 22 H 3.349557 2.646066 2.423434 2.964594 3.464783 23 H 4.518324 4.189470 3.904975 3.921296 4.300014 6 7 8 9 10 6 H 0.000000 7 H 2.642125 0.000000 8 O 2.812393 4.443614 0.000000 9 O 4.444093 2.814768 4.478063 0.000000 10 C 3.373832 2.768086 5.107390 4.449176 0.000000 11 C 3.680022 2.515018 4.816700 3.313030 1.364700 12 C 2.513031 3.675956 3.304706 4.809100 2.390040 13 C 2.781688 3.376726 4.457278 5.108188 1.397589 14 H 3.907824 2.962862 5.990984 4.990888 1.073033 15 H 4.421361 2.594385 5.582138 3.073070 2.117050 16 H 2.590506 4.416954 3.061020 5.574022 3.363641 17 H 2.991003 3.922066 5.007656 6.000566 2.137345 18 C 4.116958 3.580809 4.322352 3.418806 2.493285 19 H 4.484576 3.717967 4.242606 2.708624 3.369064 20 H 5.091941 4.475238 5.288239 4.238731 2.910877 21 C 3.575716 4.110225 3.405550 4.308255 2.906758 22 H 3.702886 4.459019 2.688042 4.204750 3.831507 23 H 4.470137 5.093469 4.210481 5.275687 3.429712 11 12 13 14 15 11 C 0.000000 12 C 2.727850 0.000000 13 C 2.380700 1.375930 0.000000 14 H 2.116670 3.347440 2.138876 0.000000 15 H 1.073711 3.791406 3.354644 2.440351 0.000000 16 H 3.792005 1.074089 2.129856 4.229457 4.847692 17 H 3.339192 2.127689 1.073375 2.446916 4.221641 18 C 1.518897 2.557922 2.893383 3.456413 2.211897 19 H 2.161018 3.334724 3.828732 4.263268 2.493775 20 H 2.093017 3.233282 3.397259 3.760668 2.570953 21 C 2.563535 1.518174 2.499739 3.978998 3.529291 22 H 3.330118 2.162376 3.376292 4.897740 4.198252 23 H 3.249533 2.094284 2.925319 4.454464 4.188017 16 17 18 19 20 16 H 0.000000 17 H 2.456383 0.000000 18 C 3.526085 3.965240 0.000000 19 H 4.207769 4.897595 1.078707 0.000000 20 H 4.172855 4.415403 1.085019 1.729859 0.000000 21 C 2.210525 3.461702 1.558568 2.198905 2.163086 22 H 2.500148 4.273499 2.200346 2.358119 2.884175 23 H 2.564907 3.769965 2.161606 2.872111 2.244986 21 22 23 21 C 0.000000 22 H 1.078268 0.000000 23 H 1.084649 1.728557 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433512 1.151067 -0.203224 2 8 0 -1.963286 0.007916 0.397496 3 6 0 -1.445031 -1.138361 -0.205296 4 6 0 -0.392651 -0.685290 -1.144805 5 6 0 -0.387207 0.688955 -1.144561 6 1 0 -0.091178 -1.320300 -1.942878 7 1 0 -0.077065 1.321786 -1.940955 8 8 0 -1.828761 -2.231328 0.072163 9 8 0 -1.807297 2.246680 0.077408 10 6 0 2.295117 0.691174 -0.661351 11 6 0 1.383979 1.357232 0.105851 12 6 0 1.361676 -1.370526 0.107004 13 6 0 2.296142 -0.706395 -0.653843 14 1 0 2.838536 1.213430 -1.425122 15 1 0 1.259857 2.417813 -0.006478 16 1 0 1.224798 -2.429752 -0.006891 17 1 0 2.850171 -1.233392 -1.407142 18 6 0 0.959543 0.773743 1.442430 19 1 0 0.019893 1.187480 1.773320 20 1 0 1.704236 1.104767 2.158756 21 6 0 0.933866 -0.784612 1.440621 22 1 0 -0.022334 -1.170200 1.756324 23 1 0 1.656314 -1.139690 2.167569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2009085 0.9001764 0.6864641 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0105141267 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 -0.014507 -0.002105 -0.011058 Ang= -2.10 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603474081 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000751204 0.000299749 0.000739887 2 8 0.000640525 -0.000078885 -0.000069906 3 6 -0.000651554 -0.000184902 0.000383095 4 6 0.000393290 -0.001472977 -0.000177684 5 6 0.000516447 0.001396322 -0.000263402 6 1 -0.000421081 -0.000095318 0.000190676 7 1 -0.000219822 0.000015047 0.000228219 8 8 0.000182535 0.000080328 -0.000117983 9 8 0.000027236 -0.000014675 -0.000138622 10 6 -0.002735836 0.002185472 -0.001520151 11 6 0.003043923 -0.001963594 0.002278100 12 6 -0.003997787 -0.002998959 -0.002633377 13 6 0.004010468 0.003686032 0.001022710 14 1 -0.000671037 0.000092029 0.000236253 15 1 0.000549653 -0.000111800 -0.000034224 16 1 -0.000524580 -0.000137541 -0.000237715 17 1 0.000375872 0.000348115 0.000184947 18 6 -0.000159065 -0.000799373 0.000459843 19 1 0.000642400 -0.000078550 -0.000412216 20 1 0.000093608 0.000125945 0.000069408 21 6 -0.000795640 -0.000359965 0.000088279 22 1 0.000604369 -0.000024085 -0.000328729 23 1 -0.000152719 0.000091585 0.000052593 ------------------------------------------------------------------- Cartesian Forces: Max 0.004010468 RMS 0.001245444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005152421 RMS 0.000629578 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 13 14 15 16 17 18 24 25 26 27 29 30 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 --- -0.06701 -0.00479 0.00122 0.00774 0.01266 Eigenvalues --- 0.01492 0.01721 0.02039 0.02294 0.02518 Eigenvalues --- 0.02740 0.03097 0.03386 0.03627 0.04509 Eigenvalues --- 0.04671 0.04839 0.05320 0.05387 0.06479 Eigenvalues --- 0.06905 0.07150 0.07396 0.07611 0.08337 Eigenvalues --- 0.08612 0.09217 0.10177 0.10491 0.10926 Eigenvalues --- 0.11555 0.13103 0.13631 0.14403 0.15445 Eigenvalues --- 0.15887 0.20221 0.21435 0.22149 0.24858 Eigenvalues --- 0.24993 0.25326 0.26116 0.29543 0.30390 Eigenvalues --- 0.33001 0.34289 0.35671 0.35818 0.35831 Eigenvalues --- 0.35845 0.35894 0.36020 0.36042 0.36143 Eigenvalues --- 0.37034 0.37080 0.41303 0.43614 0.57837 Eigenvalues --- 0.60599 1.10352 1.117961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R17 R7 1 0.57510 0.53098 0.20878 -0.17222 -0.17043 D20 D67 D15 D7 D49 1 0.14078 0.12452 -0.12378 0.11634 -0.11591 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07399 -0.00927 0.00094 -0.06701 2 R2 -0.00088 0.00574 -0.00033 -0.00479 3 R3 -0.00010 -0.00908 -0.00008 0.00122 4 R4 0.07415 -0.00773 -0.00003 0.00774 5 R5 -0.00115 0.00230 0.00003 0.01266 6 R6 -0.00010 -0.00815 -0.00021 0.01492 7 R7 -0.00276 -0.17043 -0.00044 0.01721 8 R8 0.00104 -0.00359 -0.00037 0.02039 9 R9 -0.39515 0.57510 0.00010 0.02294 10 R10 0.00104 -0.00388 -0.00012 0.02518 11 R11 -0.41449 0.53098 0.00025 0.02740 12 R12 0.01436 -0.09547 -0.00072 0.03097 13 R13 -0.24275 0.20878 -0.00023 0.03386 14 R14 -0.00011 0.00292 0.00070 0.03627 15 R15 0.00036 0.00092 -0.00011 0.04509 16 R16 -0.02446 -0.00452 0.00005 0.04671 17 R17 0.01408 -0.17222 0.00070 0.04839 18 R18 0.00034 -0.00202 0.00066 0.05320 19 R19 -0.02357 0.00565 -0.00002 0.05387 20 R20 -0.00013 0.00216 -0.00024 0.06479 21 R21 0.00027 0.00145 0.00008 0.06905 22 R22 -0.00022 0.00064 0.00020 0.07150 23 R23 -0.08603 0.01347 -0.00003 0.07396 24 R24 0.00030 0.00093 0.00019 0.07611 25 R25 -0.00019 0.00109 -0.00002 0.08337 26 A1 -0.07514 -0.00306 -0.00011 0.08612 27 A2 0.06439 -0.00713 0.00015 0.09217 28 A3 0.00847 0.01100 0.00032 0.10177 29 A4 0.04595 -0.02977 0.00007 0.10491 30 A5 -0.07564 -0.00052 0.00010 0.10926 31 A6 0.06455 -0.01029 0.00023 0.11555 32 A7 0.00867 0.01122 -0.00057 0.13103 33 A8 0.03677 0.01880 -0.00061 0.13631 34 A9 -0.14511 0.00686 0.00070 0.14403 35 A10 0.04347 -0.04255 -0.00001 0.15445 36 A11 0.06231 0.03129 -0.00030 0.15887 37 A12 0.04121 -0.00658 0.00117 0.20221 38 A13 -0.00274 -0.06958 0.00000 0.21435 39 A14 0.03616 0.02216 -0.00063 0.22149 40 A15 -0.14269 0.01134 -0.00022 0.24858 41 A16 0.04948 -0.08467 -0.00009 0.24993 42 A17 0.06128 0.02139 -0.00042 0.25326 43 A18 0.02403 -0.00289 -0.00062 0.26116 44 A19 0.00829 -0.03449 0.00028 0.29543 45 A20 0.05509 0.00692 0.00039 0.30390 46 A21 -0.00845 0.01255 -0.00623 0.33001 47 A22 -0.04909 -0.02056 -0.00300 0.34289 48 A23 0.02523 -0.04747 0.00076 0.35671 49 A24 0.03115 -0.02694 -0.00027 0.35818 50 A25 0.02818 -0.04403 -0.00018 0.35831 51 A26 0.06855 0.02080 0.00086 0.35845 52 A27 -0.13050 0.02341 0.00001 0.35894 53 A28 0.02687 0.00467 0.00042 0.36020 54 A29 0.01554 -0.03605 -0.00034 0.36042 55 A30 0.04787 -0.01546 -0.00071 0.36143 56 A31 0.02175 -0.07388 -0.00030 0.37034 57 A32 0.06860 0.00008 -0.00047 0.37080 58 A33 -0.13126 0.04045 0.00188 0.41303 59 A34 0.02725 0.01111 0.00126 0.43614 60 A35 0.05561 0.01185 -0.00020 0.57837 61 A36 -0.04893 -0.00909 -0.00040 0.60599 62 A37 -0.00923 0.00592 -0.00008 1.10352 63 A38 0.01881 0.01110 0.00004 1.11796 64 A39 0.01499 -0.01040 0.000001000.00000 65 A40 0.02324 0.01538 0.000001000.00000 66 A41 -0.00094 -0.00356 0.000001000.00000 67 A42 -0.04578 0.00230 0.000001000.00000 68 A43 -0.00915 -0.01790 0.000001000.00000 69 A44 0.02442 0.02492 0.000001000.00000 70 A45 0.01760 0.00855 0.000001000.00000 71 A46 0.01533 -0.01000 0.000001000.00000 72 A47 -0.04562 -0.00216 0.000001000.00000 73 A48 -0.00982 -0.02121 0.000001000.00000 74 A49 -0.00085 -0.00360 0.000001000.00000 75 D1 -0.22573 0.06030 0.000001000.00000 76 D2 -0.12156 0.02314 0.000001000.00000 77 D3 0.13339 -0.04338 0.000001000.00000 78 D4 0.06302 0.07489 0.000001000.00000 79 D5 0.07961 -0.01267 0.000001000.00000 80 D6 0.01704 -0.00193 0.000001000.00000 81 D7 -0.05333 0.11634 0.000001000.00000 82 D8 -0.03674 0.02878 0.000001000.00000 83 D9 0.22579 -0.05149 0.000001000.00000 84 D10 0.12087 -0.03358 0.000001000.00000 85 D11 -0.13365 0.01938 0.000001000.00000 86 D12 -0.06389 -0.10408 0.000001000.00000 87 D13 -0.06369 0.00029 0.000001000.00000 88 D14 -0.01674 -0.00032 0.000001000.00000 89 D15 0.05303 -0.12378 0.000001000.00000 90 D16 0.05322 -0.01941 0.000001000.00000 91 D17 0.00023 0.01454 0.000001000.00000 92 D18 0.14235 -0.11095 0.000001000.00000 93 D19 0.07974 -0.07298 0.000001000.00000 94 D20 -0.14336 0.14078 0.000001000.00000 95 D21 -0.00123 0.01530 0.000001000.00000 96 D22 -0.06384 0.05326 0.000001000.00000 97 D23 -0.07976 0.05754 0.000001000.00000 98 D24 0.06237 -0.06794 0.000001000.00000 99 D25 -0.00024 -0.02997 0.000001000.00000 100 D26 0.01290 0.00501 0.000001000.00000 101 D27 -0.06909 0.01530 0.000001000.00000 102 D28 -0.11461 0.02550 0.000001000.00000 103 D29 0.07861 0.00757 0.000001000.00000 104 D30 -0.00338 0.01785 0.000001000.00000 105 D31 -0.04889 0.02805 0.000001000.00000 106 D32 0.15623 0.01070 0.000001000.00000 107 D33 0.07424 0.02099 0.000001000.00000 108 D34 0.02873 0.03119 0.000001000.00000 109 D35 -0.01356 0.01571 0.000001000.00000 110 D36 0.06711 0.02258 0.000001000.00000 111 D37 0.10998 0.00973 0.000001000.00000 112 D38 -0.07677 0.02450 0.000001000.00000 113 D39 0.00390 0.03137 0.000001000.00000 114 D40 0.04676 0.01852 0.000001000.00000 115 D41 -0.15270 0.01624 0.000001000.00000 116 D42 -0.07203 0.02311 0.000001000.00000 117 D43 -0.02917 0.01027 0.000001000.00000 118 D44 0.06134 -0.03292 0.000001000.00000 119 D45 -0.00342 0.02337 0.000001000.00000 120 D46 0.08384 -0.10803 0.000001000.00000 121 D47 0.04330 -0.04081 0.000001000.00000 122 D48 -0.02147 0.01548 0.000001000.00000 123 D49 0.06579 -0.11591 0.000001000.00000 124 D50 0.00029 -0.00718 0.000001000.00000 125 D51 -0.01201 0.03096 0.000001000.00000 126 D52 0.01245 -0.00412 0.000001000.00000 127 D53 0.00015 0.03403 0.000001000.00000 128 D54 -0.02253 -0.00066 0.000001000.00000 129 D55 -0.03920 0.00395 0.000001000.00000 130 D56 -0.05031 0.02384 0.000001000.00000 131 D57 -0.03607 0.07582 0.000001000.00000 132 D58 -0.05275 0.08043 0.000001000.00000 133 D59 -0.06385 0.10032 0.000001000.00000 134 D60 0.03598 -0.05410 0.000001000.00000 135 D61 0.01931 -0.04949 0.000001000.00000 136 D62 0.00821 -0.02960 0.000001000.00000 137 D63 -0.07556 0.02516 0.000001000.00000 138 D64 -0.05728 -0.01109 0.000001000.00000 139 D65 0.00393 -0.01505 0.000001000.00000 140 D66 0.02221 -0.05131 0.000001000.00000 141 D67 -0.08376 0.12452 0.000001000.00000 142 D68 -0.06548 0.08827 0.000001000.00000 143 D69 0.06621 -0.03426 0.000001000.00000 144 D70 0.03863 -0.01023 0.000001000.00000 145 D71 0.05521 -0.01593 0.000001000.00000 146 D72 0.06425 -0.11062 0.000001000.00000 147 D73 0.03666 -0.08658 0.000001000.00000 148 D74 0.05325 -0.09229 0.000001000.00000 149 D75 -0.00776 0.02011 0.000001000.00000 150 D76 -0.03535 0.04414 0.000001000.00000 151 D77 -0.01876 0.03843 0.000001000.00000 152 D78 -0.00105 0.01379 0.000001000.00000 153 D79 -0.00741 -0.01607 0.000001000.00000 154 D80 0.02579 0.00260 0.000001000.00000 155 D81 0.00569 0.04305 0.000001000.00000 156 D82 -0.00068 0.01320 0.000001000.00000 157 D83 0.03253 0.03187 0.000001000.00000 158 D84 -0.02734 0.02906 0.000001000.00000 159 D85 -0.03370 -0.00080 0.000001000.00000 160 D86 -0.00050 0.01787 0.000001000.00000 RFO step: Lambda0=1.318364239D-05 Lambda=-4.81627269D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08422380 RMS(Int)= 0.00287624 Iteration 2 RMS(Cart)= 0.00354921 RMS(Int)= 0.00105517 Iteration 3 RMS(Cart)= 0.00000627 RMS(Int)= 0.00105516 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63772 -0.00013 0.00000 -0.00064 -0.00089 2.63683 R2 2.79936 -0.00006 0.00000 -0.00128 -0.00121 2.79815 R3 2.25095 -0.00001 0.00000 0.00047 0.00047 2.25142 R4 2.63608 0.00006 0.00000 0.00465 0.00443 2.64051 R5 2.80002 0.00014 0.00000 -0.00011 -0.00001 2.80001 R6 2.25092 0.00010 0.00000 0.00108 0.00108 2.25201 R7 2.59697 -0.00146 0.00000 0.00144 0.00104 2.59801 R8 2.00973 -0.00007 0.00000 0.00084 0.00084 2.01057 R9 4.27356 -0.00005 0.00000 -0.03264 -0.03286 4.24070 R10 2.00961 -0.00011 0.00000 -0.00134 -0.00134 2.00827 R11 4.28732 -0.00059 0.00000 -0.09476 -0.09485 4.19247 R12 2.57891 0.00416 0.00000 0.05381 0.05340 2.63231 R13 2.64106 0.00050 0.00000 -0.02002 -0.02008 2.62098 R14 2.02774 0.00014 0.00000 0.00036 0.00036 2.02810 R15 2.02902 0.00018 0.00000 0.00145 0.00145 2.03047 R16 2.87030 -0.00070 0.00000 -0.00850 -0.00797 2.86233 R17 2.60013 -0.00515 0.00000 -0.04244 -0.04211 2.55802 R18 2.02973 -0.00017 0.00000 -0.00117 -0.00117 2.02856 R19 2.86893 0.00055 0.00000 -0.00293 -0.00295 2.86598 R20 2.02839 -0.00016 0.00000 -0.00192 -0.00192 2.02647 R21 2.03846 0.00048 0.00000 0.00774 0.00774 2.04620 R22 2.05039 -0.00006 0.00000 -0.00014 -0.00014 2.05024 R23 2.94527 0.00000 0.00000 0.00190 0.00257 2.94784 R24 2.03763 0.00044 0.00000 0.00252 0.00252 2.04015 R25 2.04969 0.00016 0.00000 0.00132 0.00132 2.05101 A1 1.86092 0.00010 0.00000 -0.00494 -0.00555 1.85537 A2 2.13270 0.00003 0.00000 0.00687 0.00673 2.13943 A3 2.28934 -0.00013 0.00000 -0.00101 -0.00120 2.28814 A4 1.92410 -0.00051 0.00000 -0.00419 -0.00439 1.91972 A5 1.86148 0.00022 0.00000 0.00369 0.00335 1.86482 A6 2.13372 -0.00013 0.00000 -0.00213 -0.00209 2.13163 A7 2.28774 -0.00008 0.00000 -0.00104 -0.00101 2.28673 A8 1.88439 -0.00010 0.00000 -0.00894 -0.00904 1.87535 A9 2.08814 0.00008 0.00000 -0.00179 -0.00274 2.08540 A10 1.67834 0.00019 0.00000 0.05186 0.05410 1.73244 A11 2.20943 0.00007 0.00000 -0.00678 -0.00614 2.20329 A12 1.87531 0.00014 0.00000 -0.00092 -0.00563 1.86969 A13 1.58536 -0.00038 0.00000 -0.00818 -0.00649 1.57887 A14 1.88522 0.00033 0.00000 0.00745 0.00733 1.89255 A15 2.09006 0.00005 0.00000 0.01180 0.01245 2.10250 A16 1.68031 -0.00062 0.00000 -0.07497 -0.07313 1.60718 A17 2.20943 -0.00027 0.00000 -0.01672 -0.01694 2.19248 A18 1.87313 0.00015 0.00000 0.00410 -0.00065 1.87247 A19 1.58058 0.00018 0.00000 0.05536 0.05781 1.63838 A20 2.07776 -0.00065 0.00000 -0.00803 -0.00883 2.06893 A21 2.09523 0.00060 0.00000 0.00704 0.00734 2.10257 A22 2.08306 0.00001 0.00000 -0.00276 -0.00259 2.08048 A23 1.63847 -0.00032 0.00000 -0.02406 -0.02458 1.61389 A24 1.71434 0.00000 0.00000 -0.01382 -0.01194 1.70240 A25 1.72509 0.00004 0.00000 0.05150 0.05028 1.77537 A26 2.09493 0.00060 0.00000 0.02149 0.02119 2.11611 A27 2.08722 -0.00030 0.00000 -0.01655 -0.01609 2.07113 A28 2.02552 -0.00018 0.00000 -0.00998 -0.00998 2.01554 A29 1.64537 0.00062 0.00000 0.03466 0.03453 1.67991 A30 1.71253 0.00016 0.00000 0.01711 0.01908 1.73161 A31 1.72208 -0.00089 0.00000 -0.04673 -0.04850 1.67358 A32 2.09892 -0.00090 0.00000 -0.02658 -0.02748 2.07144 A33 2.08386 0.00086 0.00000 0.01960 0.02030 2.10416 A34 2.02398 0.00007 0.00000 0.00428 0.00475 2.02873 A35 2.07732 0.00044 0.00000 0.00330 0.00324 2.08056 A36 2.08010 0.00029 0.00000 0.00952 0.00933 2.08943 A37 2.09629 -0.00065 0.00000 -0.01095 -0.01088 2.08541 A38 1.94550 -0.00008 0.00000 0.00305 0.00334 1.94884 A39 1.84623 0.00054 0.00000 -0.01565 -0.01557 1.83066 A40 1.96891 -0.00086 0.00000 -0.00400 -0.00457 1.96434 A41 1.85286 0.00000 0.00000 0.01587 0.01579 1.86864 A42 1.94927 0.00053 0.00000 0.00100 0.00052 1.94979 A43 1.89348 -0.00008 0.00000 0.00002 0.00074 1.89423 A44 1.96303 0.00069 0.00000 -0.00511 -0.00610 1.95694 A45 1.94881 -0.00033 0.00000 -0.01823 -0.01799 1.93083 A46 1.84908 -0.00022 0.00000 0.01312 0.01343 1.86251 A47 1.95176 -0.00038 0.00000 -0.00008 -0.00060 1.95116 A48 1.89185 -0.00001 0.00000 0.01042 0.01127 1.90312 A49 1.85185 0.00025 0.00000 0.00219 0.00211 1.85396 D1 -0.12210 0.00025 0.00000 -0.05420 -0.05294 -0.17504 D2 3.03983 0.00006 0.00000 -0.09608 -0.09457 2.94526 D3 0.07196 -0.00018 0.00000 0.04450 0.04397 0.11592 D4 2.78094 -0.00004 0.00000 0.04488 0.04501 2.82595 D5 -1.85720 -0.00018 0.00000 0.06742 0.07075 -1.78646 D6 -3.09251 0.00003 0.00000 0.09170 0.09064 -3.00187 D7 -0.38352 0.00018 0.00000 0.09208 0.09169 -0.29184 D8 1.26152 0.00004 0.00000 0.11462 0.11742 1.37894 D9 0.12335 -0.00017 0.00000 0.04415 0.04310 0.16645 D10 -3.03979 -0.00003 0.00000 0.06685 0.06527 -2.97452 D11 -0.07538 0.00001 0.00000 -0.01475 -0.01408 -0.08946 D12 -2.77885 -0.00012 0.00000 0.02249 0.02212 -2.75673 D13 1.85517 0.00021 0.00000 0.00221 -0.00128 1.85389 D14 3.09038 -0.00015 0.00000 -0.04021 -0.03895 3.05143 D15 0.38691 -0.00028 0.00000 -0.00297 -0.00275 0.38416 D16 -1.26225 0.00005 0.00000 -0.02325 -0.02615 -1.28840 D17 0.00204 0.00011 0.00000 -0.01806 -0.01815 -0.01611 D18 -2.66906 -0.00017 0.00000 -0.02823 -0.02911 -2.69817 D19 1.79652 -0.00040 0.00000 -0.09766 -0.09744 1.69907 D20 2.66651 0.00025 0.00000 -0.05708 -0.05649 2.61002 D21 -0.00460 -0.00004 0.00000 -0.06724 -0.06744 -0.07204 D22 -1.82220 -0.00027 0.00000 -0.13667 -0.13578 -1.95799 D23 -1.79078 -0.00012 0.00000 -0.07241 -0.07303 -1.86381 D24 1.82130 -0.00040 0.00000 -0.08257 -0.08399 1.73732 D25 0.00370 -0.00063 0.00000 -0.15200 -0.15232 -0.14863 D26 -2.94615 -0.00068 0.00000 0.11717 0.11706 -2.82908 D27 1.21811 0.00009 0.00000 0.13406 0.13356 1.35167 D28 -0.84099 0.00019 0.00000 0.13669 0.13599 -0.70500 D29 -1.00798 -0.00068 0.00000 0.12697 0.12673 -0.88126 D30 -3.12691 0.00008 0.00000 0.14386 0.14322 -2.98369 D31 1.09718 0.00019 0.00000 0.14649 0.14565 1.24283 D32 1.24371 -0.00073 0.00000 0.11596 0.11597 1.35967 D33 -0.87522 0.00004 0.00000 0.13285 0.13246 -0.74276 D34 -2.93432 0.00014 0.00000 0.13549 0.13489 -2.79943 D35 2.95043 -0.00049 0.00000 0.10730 0.10761 3.05805 D36 -1.21906 0.00006 0.00000 0.12196 0.12262 -1.09644 D37 0.84283 -0.00012 0.00000 0.12078 0.12159 0.96442 D38 1.01115 -0.00065 0.00000 0.12657 0.12628 1.13743 D39 3.12484 -0.00009 0.00000 0.14123 0.14128 -3.01706 D40 -1.09645 -0.00027 0.00000 0.14006 0.14026 -0.95620 D41 -1.23798 -0.00046 0.00000 0.12094 0.11994 -1.11803 D42 0.87571 0.00009 0.00000 0.13560 0.13495 1.01066 D43 2.93760 -0.00009 0.00000 0.13442 0.13392 3.07153 D44 -1.19039 0.00047 0.00000 -0.01923 -0.01731 -1.20771 D45 -2.96743 0.00055 0.00000 0.00741 0.00817 -2.95927 D46 0.59773 0.00027 0.00000 0.02327 0.02353 0.62126 D47 1.70152 0.00024 0.00000 -0.03655 -0.03548 1.66603 D48 -0.07552 0.00032 0.00000 -0.00991 -0.01000 -0.08553 D49 -2.79355 0.00004 0.00000 0.00595 0.00536 -2.78818 D50 0.02162 -0.00049 0.00000 -0.00592 -0.00608 0.01553 D51 2.90522 -0.00027 0.00000 0.00047 -0.00034 2.90488 D52 -2.87206 -0.00035 0.00000 0.00985 0.01040 -2.86166 D53 0.01154 -0.00013 0.00000 0.01624 0.01614 0.02768 D54 -1.05412 0.00018 0.00000 -0.04248 -0.04378 -1.09790 D55 -3.06051 -0.00009 0.00000 -0.05391 -0.05525 -3.11576 D56 1.15537 0.00014 0.00000 -0.04185 -0.04404 1.11133 D57 -2.79271 0.00061 0.00000 -0.04096 -0.04030 -2.83301 D58 1.48408 0.00034 0.00000 -0.05239 -0.05177 1.43232 D59 -0.58322 0.00057 0.00000 -0.04033 -0.04055 -0.62378 D60 0.75614 0.00015 0.00000 -0.03326 -0.03332 0.72282 D61 -1.25025 -0.00012 0.00000 -0.04469 -0.04478 -1.29504 D62 2.96563 0.00012 0.00000 -0.03263 -0.03357 2.93206 D63 1.16691 0.00000 0.00000 -0.02804 -0.03001 1.13691 D64 -1.71424 -0.00037 0.00000 -0.03760 -0.03878 -1.75303 D65 2.94681 0.00038 0.00000 0.00796 0.00691 2.95372 D66 0.06566 0.00002 0.00000 -0.00160 -0.00187 0.06379 D67 -0.62114 0.00049 0.00000 0.00192 0.00165 -0.61950 D68 2.78089 0.00012 0.00000 -0.00765 -0.00713 2.77376 D69 -1.18098 -0.00005 0.00000 -0.03894 -0.03687 -1.21785 D70 1.02985 -0.00027 0.00000 -0.05794 -0.05662 0.97323 D71 3.03832 -0.00027 0.00000 -0.05696 -0.05562 2.98270 D72 0.56308 0.00037 0.00000 -0.02122 -0.02098 0.54210 D73 2.77390 0.00014 0.00000 -0.04021 -0.04073 2.73318 D74 -1.50081 0.00015 0.00000 -0.03924 -0.03972 -1.54054 D75 -2.98711 0.00023 0.00000 -0.03459 -0.03392 -3.02103 D76 -0.77629 0.00000 0.00000 -0.05359 -0.05367 -0.82995 D77 1.23218 0.00000 0.00000 -0.05262 -0.05266 1.17952 D78 0.01633 0.00009 0.00000 0.04804 0.04795 0.06428 D79 -2.19291 0.00029 0.00000 0.07681 0.07730 -2.11562 D80 2.05486 0.00022 0.00000 0.06777 0.06807 2.12293 D81 2.22380 -0.00027 0.00000 0.04975 0.04920 2.27300 D82 0.01456 -0.00007 0.00000 0.07852 0.07854 0.09311 D83 -2.02085 -0.00015 0.00000 0.06949 0.06932 -1.95153 D84 -2.02317 -0.00001 0.00000 0.06968 0.06927 -1.95389 D85 2.05078 0.00018 0.00000 0.09846 0.09862 2.14940 D86 0.01536 0.00011 0.00000 0.08942 0.08939 0.10475 Item Value Threshold Converged? Maximum Force 0.005152 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.373178 0.001800 NO RMS Displacement 0.084050 0.001200 NO Predicted change in Energy=-1.700278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530389 -1.198824 -0.384467 2 8 0 2.055691 -0.117635 0.324119 3 6 0 1.567250 1.081089 -0.202126 4 6 0 0.497157 0.723895 -1.162726 5 6 0 0.470070 -0.647298 -1.258574 6 1 0 0.228202 1.413266 -1.927200 7 1 0 0.116641 -1.202569 -2.092939 8 8 0 2.000782 2.141173 0.127187 9 8 0 1.941583 -2.309783 -0.257493 10 6 0 -2.130026 -0.756965 -0.661854 11 6 0 -1.133399 -1.371031 0.093128 12 6 0 -1.291913 1.337343 0.045088 13 6 0 -2.199815 0.628235 -0.665713 14 1 0 -2.664893 -1.310289 -1.409890 15 1 0 -0.932048 -2.422400 0.000468 16 1 0 -1.240590 2.399835 -0.099177 17 1 0 -2.804885 1.127953 -1.396553 18 6 0 -0.730487 -0.744102 1.411791 19 1 0 0.230046 -1.110626 1.751633 20 1 0 -1.473048 -1.089826 2.123253 21 6 0 -0.771607 0.814734 1.370333 22 1 0 0.190938 1.247279 1.598270 23 1 0 -1.453305 1.171445 2.135854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395352 0.000000 3 C 2.287489 1.397299 0.000000 4 C 2.317348 2.312555 1.481702 0.000000 5 C 1.480716 2.302098 2.303738 1.374806 0.000000 6 H 3.301322 3.278995 2.208908 1.063950 2.179790 7 H 2.217560 3.283164 3.300687 2.172868 1.062733 8 O 3.411545 2.268041 1.191711 2.435866 3.469725 9 O 1.191400 2.270860 3.411920 3.479801 2.435440 10 C 3.697407 4.347540 4.154472 3.057108 2.669943 11 C 2.711738 3.434334 3.659723 2.936766 2.218558 12 C 3.818645 3.660774 2.881249 2.244082 2.956843 13 C 4.163132 4.432315 3.822404 2.744053 3.017740 14 H 4.320221 5.168474 5.008834 3.767964 3.207872 15 H 2.776493 3.787252 4.308360 3.646206 2.588843 16 H 4.550831 4.169208 3.103813 2.638119 3.681791 17 H 5.023227 5.304469 4.532595 3.334879 3.727718 18 C 2.923162 3.055859 3.348976 3.207843 2.929429 19 H 2.502318 2.521270 3.226282 3.454027 3.055099 20 H 3.914227 4.078484 4.400417 4.238979 3.925339 21 C 3.526035 3.155548 2.830870 2.834501 3.254297 22 H 3.421812 2.638892 2.272285 2.826800 3.439316 23 H 4.568657 4.154174 3.820742 3.858138 4.304572 6 7 8 9 10 6 H 0.000000 7 H 2.623453 0.000000 8 O 2.809341 4.433910 0.000000 9 O 4.425459 2.815173 4.467941 0.000000 10 C 3.445612 2.700756 5.107383 4.376385 0.000000 11 C 3.699728 2.523860 4.707423 3.234147 1.392960 12 C 2.491272 3.606431 3.390387 4.883501 2.363964 13 C 2.846557 3.279449 4.534610 5.094092 1.386962 14 H 4.006914 2.866198 6.003643 4.852487 1.073224 15 H 4.446843 2.640093 5.426209 2.887383 2.155805 16 H 2.544079 4.335260 3.259546 5.686105 3.327625 17 H 3.092346 3.801526 5.142260 5.970297 2.132635 18 C 4.089276 3.634687 4.175506 3.518213 2.501774 19 H 4.461372 3.847343 4.043331 2.898952 3.394103 20 H 5.056272 4.507338 5.146953 4.337736 2.880839 21 C 3.497368 4.105210 3.315267 4.446776 2.906083 22 H 3.529572 4.430835 2.497732 4.377363 3.809465 23 H 4.403902 5.097388 4.111671 5.419624 3.464662 11 12 13 14 15 11 C 0.000000 12 C 2.713434 0.000000 13 C 2.389591 1.353647 0.000000 14 H 2.146678 3.318433 2.127903 0.000000 15 H 1.074479 3.777190 3.370075 2.495727 0.000000 16 H 3.777288 1.073469 2.092760 4.184690 4.833123 17 H 3.355284 2.100299 1.072359 2.442294 4.250199 18 C 1.514678 2.552545 2.891065 3.467619 2.202077 19 H 2.162737 3.349807 3.843361 4.291360 2.477457 20 H 2.077461 3.200426 3.355332 3.735264 2.564108 21 C 2.557286 1.516612 2.494001 3.978680 3.518708 22 H 3.297706 2.149263 3.350304 4.872982 4.156995 23 H 3.277080 2.103538 2.949768 4.494358 4.212754 16 17 18 19 20 16 H 0.000000 17 H 2.397476 0.000000 18 C 3.525275 3.961630 0.000000 19 H 4.232210 4.912546 1.082800 0.000000 20 H 4.143786 4.368222 1.084943 1.743291 0.000000 21 C 2.211775 3.447895 1.559929 2.203567 2.164776 22 H 2.501796 4.237706 2.202134 2.363211 2.916593 23 H 2.559210 3.782401 2.171647 2.861668 2.261391 21 22 23 21 C 0.000000 22 H 1.079603 0.000000 23 H 1.085347 1.731555 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468478 1.101771 -0.181442 2 8 0 -1.909679 -0.073308 0.428096 3 6 0 -1.359420 -1.182810 -0.218949 4 6 0 -0.335177 -0.668104 -1.157801 5 6 0 -0.395553 0.704899 -1.121572 6 1 0 -0.040885 -1.263010 -1.989347 7 1 0 -0.095931 1.358482 -1.904169 8 8 0 -1.718774 -2.294980 0.013681 9 8 0 -1.945053 2.167001 0.058544 10 6 0 2.205279 0.923585 -0.559037 11 6 0 1.189377 1.397992 0.267534 12 6 0 1.514923 -1.277807 -0.043666 13 6 0 2.360981 -0.447646 -0.697407 14 1 0 2.687980 1.578644 -1.258829 15 1 0 0.921023 2.438348 0.279816 16 1 0 1.526592 -2.322861 -0.288739 17 1 0 2.979604 -0.835827 -1.482630 18 6 0 0.855574 0.623999 1.526009 19 1 0 -0.118123 0.894285 1.915003 20 1 0 1.590789 0.947335 2.255402 21 6 0 0.992634 -0.917983 1.333961 22 1 0 0.064146 -1.430985 1.534661 23 1 0 1.712004 -1.301489 2.050486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2086673 0.9122798 0.6940067 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.4744236247 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.71D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998970 -0.032673 0.003985 -0.031245 Ang= -5.20 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.600975952 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005270600 0.001203987 -0.005986558 2 8 0.001165047 -0.000588097 -0.000262870 3 6 0.001711839 0.002060493 -0.004683953 4 6 -0.000583866 0.004874501 0.001906008 5 6 -0.005167406 -0.005109775 0.006170758 6 1 -0.000124186 -0.000101220 -0.000170116 7 1 0.001588617 -0.001893612 -0.000195012 8 8 -0.000576083 -0.000784330 0.001318682 9 8 -0.002332532 -0.000068548 0.003116611 10 6 0.008666050 -0.011395040 0.006911730 11 6 -0.008051772 0.007153246 -0.014872329 12 6 0.016793318 0.012458991 0.009581206 13 6 -0.012980216 -0.008358160 -0.010707598 14 1 -0.000260799 -0.001671860 0.001646497 15 1 -0.002789629 0.000233678 -0.001814238 16 1 0.001777906 0.000945562 0.001859301 17 1 -0.001002749 -0.000997924 -0.000979789 18 6 0.000266088 0.000827809 0.001557729 19 1 -0.002495487 0.001789896 -0.000541228 20 1 0.001495565 0.000304843 0.001553299 21 6 0.001136767 0.000595173 0.002299812 22 1 -0.003227967 -0.000234234 0.002604517 23 1 -0.000279105 -0.001245379 -0.000312458 ------------------------------------------------------------------- Cartesian Forces: Max 0.016793318 RMS 0.005080962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020913110 RMS 0.002546776 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 --- -0.06730 0.00021 0.00176 0.00982 0.01285 Eigenvalues --- 0.01506 0.01730 0.02046 0.02333 0.02522 Eigenvalues --- 0.02761 0.03100 0.03430 0.03658 0.04486 Eigenvalues --- 0.04674 0.04900 0.05377 0.05410 0.06496 Eigenvalues --- 0.06868 0.07074 0.07392 0.07609 0.08274 Eigenvalues --- 0.08591 0.09154 0.10229 0.10428 0.10991 Eigenvalues --- 0.11524 0.12978 0.13615 0.14395 0.15415 Eigenvalues --- 0.15872 0.20225 0.21448 0.22166 0.24843 Eigenvalues --- 0.24998 0.25328 0.26186 0.29513 0.30370 Eigenvalues --- 0.33506 0.34879 0.35696 0.35821 0.35832 Eigenvalues --- 0.35893 0.35898 0.36026 0.36052 0.36182 Eigenvalues --- 0.37037 0.37090 0.41316 0.43587 0.57766 Eigenvalues --- 0.60601 1.10352 1.117951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R17 R7 1 0.57160 0.53878 0.20948 -0.17427 -0.17130 D20 D67 D15 D49 D46 1 0.14853 0.12433 -0.12319 -0.11638 -0.11148 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07167 -0.00886 -0.00546 -0.06730 2 R2 -0.00178 0.00688 0.00033 0.00021 3 R3 -0.00018 -0.00906 -0.00095 0.00176 4 R4 0.07389 -0.00881 -0.00342 0.00982 5 R5 0.00132 0.00157 0.00161 0.01285 6 R6 -0.00021 -0.00819 -0.00020 0.01506 7 R7 0.00167 -0.17130 -0.00160 0.01730 8 R8 0.00150 -0.00372 -0.00148 0.02046 9 R9 -0.40329 0.57160 -0.00090 0.02333 10 R10 0.00162 -0.00382 0.00077 0.02522 11 R11 -0.42328 0.53878 -0.00025 0.02761 12 R12 0.01347 -0.09429 -0.00094 0.03100 13 R13 -0.23823 0.20948 -0.00037 0.03430 14 R14 -0.00017 0.00292 0.00024 0.03658 15 R15 0.00047 0.00088 -0.00007 0.04486 16 R16 -0.02135 -0.00639 -0.00008 0.04674 17 R17 0.02273 -0.17427 -0.00252 0.04900 18 R18 0.00056 -0.00208 0.00197 0.05377 19 R19 -0.02407 0.00750 -0.00023 0.05410 20 R20 -0.00010 0.00221 -0.00100 0.06496 21 R21 0.00004 0.00118 -0.00091 0.06868 22 R22 -0.00031 0.00067 -0.00069 0.07074 23 R23 -0.08538 0.01414 0.00048 0.07392 24 R24 0.00032 0.00128 0.00010 0.07609 25 R25 -0.00035 0.00106 0.00069 0.08274 26 A1 -0.07652 -0.00030 0.00096 0.08591 27 A2 0.06639 -0.00952 0.00122 0.09154 28 A3 0.01244 0.00909 0.00306 0.10229 29 A4 0.04052 -0.02770 0.00011 0.10428 30 A5 -0.07367 -0.00201 0.00387 0.10991 31 A6 0.06421 -0.00933 0.00152 0.11524 32 A7 0.00953 0.01133 -0.00124 0.12978 33 A8 0.03016 0.02286 0.00369 0.13615 34 A9 -0.14251 0.01003 0.00371 0.14395 35 A10 0.04963 -0.05537 -0.00013 0.15415 36 A11 0.05969 0.03143 0.00056 0.15872 37 A12 0.04007 -0.00660 -0.00439 0.20225 38 A13 0.00194 -0.06351 -0.00057 0.21448 39 A14 0.03711 0.01947 0.00264 0.22166 40 A15 -0.14044 0.00967 0.00074 0.24843 41 A16 0.05238 -0.07070 -0.00041 0.24998 42 A17 0.05508 0.02398 -0.00055 0.25328 43 A18 0.02613 -0.00290 0.00570 0.26186 44 A19 0.00943 -0.04424 -0.00068 0.29513 45 A20 0.04975 0.01126 -0.00187 0.30370 46 A21 -0.00721 0.01105 0.01280 0.33506 47 A22 -0.04409 -0.02264 0.02131 0.34879 48 A23 0.02966 -0.04133 -0.00452 0.35696 49 A24 0.03468 -0.02426 0.00116 0.35821 50 A25 0.02819 -0.05598 0.00051 0.35832 51 A26 0.06683 0.01775 0.00279 0.35893 52 A27 -0.12835 0.02551 0.00704 0.35898 53 A28 0.02301 0.00829 -0.00227 0.36026 54 A29 0.01491 -0.04322 0.00372 0.36052 55 A30 0.04852 -0.01819 0.00805 0.36182 56 A31 0.02753 -0.06371 0.00180 0.37037 57 A32 0.06508 0.00498 0.00323 0.37090 58 A33 -0.13190 0.03819 -0.00706 0.41316 59 A34 0.02755 0.00965 -0.00091 0.43587 60 A35 0.05504 0.00929 -0.00015 0.57766 61 A36 -0.04805 -0.00855 0.00194 0.60601 62 A37 -0.00841 0.00715 0.00009 1.10352 63 A38 0.01747 0.00966 -0.00073 1.11795 64 A39 0.01544 -0.00700 0.000001000.00000 65 A40 0.02380 0.01361 0.000001000.00000 66 A41 -0.00086 -0.00533 0.000001000.00000 67 A42 -0.04628 0.00364 0.000001000.00000 68 A43 -0.00742 -0.01740 0.000001000.00000 69 A44 0.02157 0.02861 0.000001000.00000 70 A45 0.01763 0.01070 0.000001000.00000 71 A46 0.01547 -0.01371 0.000001000.00000 72 A47 -0.04322 -0.00256 0.000001000.00000 73 A48 -0.00993 -0.02289 0.000001000.00000 74 A49 -0.00045 -0.00331 0.000001000.00000 75 D1 -0.21354 0.06876 0.000001000.00000 76 D2 -0.11265 0.03687 0.000001000.00000 77 D3 0.12461 -0.04999 0.000001000.00000 78 D4 0.04326 0.06855 0.000001000.00000 79 D5 0.07197 -0.02408 0.000001000.00000 80 D6 0.01104 -0.01399 0.000001000.00000 81 D7 -0.07031 0.10454 0.000001000.00000 82 D8 -0.04161 0.01192 0.000001000.00000 83 D9 0.21666 -0.05781 0.000001000.00000 84 D10 0.11345 -0.04320 0.000001000.00000 85 D11 -0.12869 0.02029 0.000001000.00000 86 D12 -0.05640 -0.10678 0.000001000.00000 87 D13 -0.05613 -0.00231 0.000001000.00000 88 D14 -0.01284 0.00388 0.000001000.00000 89 D15 0.05945 -0.12319 0.000001000.00000 90 D16 0.05973 -0.01872 0.000001000.00000 91 D17 0.00147 0.01814 0.000001000.00000 92 D18 0.14930 -0.10355 0.000001000.00000 93 D19 0.08331 -0.05471 0.000001000.00000 94 D20 -0.14874 0.14853 0.000001000.00000 95 D21 -0.00091 0.02683 0.000001000.00000 96 D22 -0.06689 0.07567 0.000001000.00000 97 D23 -0.08335 0.07383 0.000001000.00000 98 D24 0.06448 -0.04786 0.000001000.00000 99 D25 -0.00150 0.00097 0.000001000.00000 100 D26 0.00609 -0.01213 0.000001000.00000 101 D27 -0.07597 -0.00234 0.000001000.00000 102 D28 -0.12081 0.00654 0.000001000.00000 103 D29 0.07047 -0.01115 0.000001000.00000 104 D30 -0.01160 -0.00136 0.000001000.00000 105 D31 -0.05643 0.00751 0.000001000.00000 106 D32 0.14572 -0.00436 0.000001000.00000 107 D33 0.06366 0.00543 0.000001000.00000 108 D34 0.01882 0.01431 0.000001000.00000 109 D35 -0.02081 0.00119 0.000001000.00000 110 D36 0.05723 0.00845 0.000001000.00000 111 D37 0.09944 -0.00481 0.000001000.00000 112 D38 -0.08212 0.00538 0.000001000.00000 113 D39 -0.00407 0.01264 0.000001000.00000 114 D40 0.03814 -0.00063 0.000001000.00000 115 D41 -0.15602 0.00017 0.000001000.00000 116 D42 -0.07797 0.00743 0.000001000.00000 117 D43 -0.03576 -0.00584 0.000001000.00000 118 D44 0.06253 -0.02779 0.000001000.00000 119 D45 -0.00725 0.02390 0.000001000.00000 120 D46 0.08795 -0.11148 0.000001000.00000 121 D47 0.04936 -0.03270 0.000001000.00000 122 D48 -0.02041 0.01899 0.000001000.00000 123 D49 0.07478 -0.11638 0.000001000.00000 124 D50 -0.00221 -0.00384 0.000001000.00000 125 D51 -0.00972 0.03242 0.000001000.00000 126 D52 0.00525 -0.00419 0.000001000.00000 127 D53 -0.00226 0.03208 0.000001000.00000 128 D54 -0.02320 0.00787 0.000001000.00000 129 D55 -0.03943 0.01345 0.000001000.00000 130 D56 -0.05230 0.03154 0.000001000.00000 131 D57 -0.03612 0.08185 0.000001000.00000 132 D58 -0.05235 0.08743 0.000001000.00000 133 D59 -0.06522 0.10553 0.000001000.00000 134 D60 0.04003 -0.04792 0.000001000.00000 135 D61 0.02380 -0.04234 0.000001000.00000 136 D62 0.01093 -0.02425 0.000001000.00000 137 D63 -0.07597 0.03064 0.000001000.00000 138 D64 -0.06264 -0.00325 0.000001000.00000 139 D65 0.00578 -0.01491 0.000001000.00000 140 D66 0.01910 -0.04880 0.000001000.00000 141 D67 -0.08845 0.12433 0.000001000.00000 142 D68 -0.07513 0.09044 0.000001000.00000 143 D69 0.06593 -0.02642 0.000001000.00000 144 D70 0.03884 -0.00002 0.000001000.00000 145 D71 0.05588 -0.00612 0.000001000.00000 146 D72 0.07188 -0.10871 0.000001000.00000 147 D73 0.04479 -0.08231 0.000001000.00000 148 D74 0.06183 -0.08842 0.000001000.00000 149 D75 -0.00998 0.02594 0.000001000.00000 150 D76 -0.03708 0.05234 0.000001000.00000 151 D77 -0.02003 0.04623 0.000001000.00000 152 D78 -0.00342 0.00877 0.000001000.00000 153 D79 -0.00996 -0.02551 0.000001000.00000 154 D80 0.02243 -0.00558 0.000001000.00000 155 D81 0.00168 0.03569 0.000001000.00000 156 D82 -0.00486 0.00141 0.000001000.00000 157 D83 0.02753 0.02134 0.000001000.00000 158 D84 -0.03130 0.02038 0.000001000.00000 159 D85 -0.03784 -0.01390 0.000001000.00000 160 D86 -0.00545 0.00603 0.000001000.00000 RFO step: Lambda0=4.394011622D-04 Lambda=-4.73468837D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02940323 RMS(Int)= 0.00062906 Iteration 2 RMS(Cart)= 0.00074558 RMS(Int)= 0.00012213 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00012212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63683 -0.00010 0.00000 -0.00161 -0.00164 2.63520 R2 2.79815 0.00045 0.00000 0.00078 0.00085 2.79900 R3 2.25142 -0.00041 0.00000 -0.00091 -0.00091 2.25051 R4 2.64051 0.00040 0.00000 -0.00141 -0.00149 2.63902 R5 2.80001 -0.00079 0.00000 -0.00282 -0.00285 2.79716 R6 2.25201 -0.00054 0.00000 -0.00121 -0.00121 2.25079 R7 2.59801 0.00659 0.00000 -0.00035 -0.00033 2.59767 R8 2.01057 0.00009 0.00000 -0.00102 -0.00102 2.00955 R9 4.24070 0.00055 0.00000 0.05730 0.05726 4.29796 R10 2.00827 0.00061 0.00000 0.00098 0.00098 2.00926 R11 4.19247 -0.00054 0.00000 0.04536 0.04539 4.23786 R12 2.63231 -0.01418 0.00000 -0.04478 -0.04483 2.58748 R13 2.62098 0.00282 0.00000 0.02900 0.02903 2.65001 R14 2.02810 -0.00016 0.00000 0.00012 0.00012 2.02822 R15 2.03047 -0.00059 0.00000 -0.00108 -0.00108 2.02939 R16 2.86233 0.00578 0.00000 0.01601 0.01604 2.87837 R17 2.55802 0.02091 0.00000 0.04020 0.04028 2.59830 R18 2.02856 0.00077 0.00000 0.00130 0.00130 2.02987 R19 2.86598 0.00054 0.00000 0.00466 0.00463 2.87061 R20 2.02647 0.00077 0.00000 0.00187 0.00187 2.02833 R21 2.04620 -0.00299 0.00000 -0.00793 -0.00793 2.03827 R22 2.05024 -0.00010 0.00000 -0.00046 -0.00046 2.04979 R23 2.94784 -0.00048 0.00000 -0.00385 -0.00385 2.94399 R24 2.04015 -0.00242 0.00000 -0.00369 -0.00369 2.03646 R25 2.05101 -0.00045 0.00000 -0.00108 -0.00108 2.04993 A1 1.85537 0.00093 0.00000 0.00385 0.00344 1.85881 A2 2.13943 -0.00113 0.00000 -0.00483 -0.00518 2.13426 A3 2.28814 0.00023 0.00000 0.00202 0.00167 2.28981 A4 1.91972 0.00080 0.00000 0.00342 0.00315 1.92286 A5 1.86482 0.00013 0.00000 0.00001 -0.00021 1.86461 A6 2.13163 -0.00097 0.00000 -0.00336 -0.00328 2.12835 A7 2.28673 0.00084 0.00000 0.00335 0.00343 2.29016 A8 1.87535 0.00010 0.00000 0.00465 0.00452 1.87987 A9 2.08540 -0.00090 0.00000 -0.00303 -0.00325 2.08215 A10 1.73244 0.00116 0.00000 0.00085 0.00101 1.73345 A11 2.20329 0.00042 0.00000 0.01254 0.01247 2.21576 A12 1.86969 -0.00076 0.00000 -0.00102 -0.00126 1.86842 A13 1.57887 0.00034 0.00000 -0.02589 -0.02577 1.55310 A14 1.89255 -0.00199 0.00000 -0.00322 -0.00330 1.88925 A15 2.10250 -0.00094 0.00000 -0.01004 -0.00987 2.09263 A16 1.60718 0.00405 0.00000 0.02642 0.02646 1.63364 A17 2.19248 0.00237 0.00000 0.01807 0.01795 2.21043 A18 1.87247 0.00052 0.00000 0.00353 0.00331 1.87579 A19 1.63838 -0.00300 0.00000 -0.03688 -0.03660 1.60179 A20 2.06893 0.00159 0.00000 0.00117 0.00092 2.06985 A21 2.10257 -0.00249 0.00000 -0.00535 -0.00528 2.09729 A22 2.08048 0.00105 0.00000 0.00690 0.00700 2.08748 A23 1.61389 0.00161 0.00000 0.01073 0.01067 1.62456 A24 1.70240 -0.00020 0.00000 -0.00278 -0.00265 1.69975 A25 1.77537 0.00011 0.00000 -0.01608 -0.01606 1.75930 A26 2.11611 -0.00308 0.00000 -0.01547 -0.01542 2.10069 A27 2.07113 0.00136 0.00000 0.01077 0.01075 2.08188 A28 2.01554 0.00099 0.00000 0.00752 0.00749 2.02303 A29 1.67991 -0.00336 0.00000 -0.02341 -0.02328 1.65662 A30 1.73161 -0.00017 0.00000 -0.00819 -0.00798 1.72363 A31 1.67358 0.00418 0.00000 0.02213 0.02188 1.69546 A32 2.07144 0.00269 0.00000 0.01624 0.01607 2.08751 A33 2.10416 -0.00277 0.00000 -0.01122 -0.01113 2.09303 A34 2.02873 -0.00020 0.00000 -0.00104 -0.00097 2.02777 A35 2.08056 -0.00229 0.00000 -0.00174 -0.00185 2.07871 A36 2.08943 -0.00042 0.00000 -0.00614 -0.00618 2.08325 A37 2.08541 0.00274 0.00000 0.01134 0.01138 2.09679 A38 1.94884 0.00044 0.00000 0.00567 0.00578 1.95462 A39 1.83066 -0.00100 0.00000 0.01010 0.01016 1.84082 A40 1.96434 0.00334 0.00000 0.00900 0.00878 1.97312 A41 1.86864 0.00008 0.00000 -0.01195 -0.01207 1.85658 A42 1.94979 -0.00263 0.00000 -0.00649 -0.00650 1.94329 A43 1.89423 -0.00030 0.00000 -0.00691 -0.00695 1.88728 A44 1.95694 -0.00242 0.00000 0.00011 -0.00017 1.95677 A45 1.93083 0.00104 0.00000 0.01087 0.01094 1.94177 A46 1.86251 0.00171 0.00000 0.00159 0.00168 1.86419 A47 1.95116 0.00073 0.00000 -0.00048 -0.00042 1.95074 A48 1.90312 0.00000 0.00000 -0.00748 -0.00743 1.89569 A49 1.85396 -0.00094 0.00000 -0.00520 -0.00527 1.84869 D1 -0.17504 -0.00037 0.00000 0.04526 0.04538 -0.12966 D2 2.94526 0.00088 0.00000 0.09078 0.09072 3.03598 D3 0.11592 0.00023 0.00000 -0.03222 -0.03223 0.08369 D4 2.82595 -0.00032 0.00000 -0.01696 -0.01704 2.80890 D5 -1.78646 -0.00149 0.00000 -0.04513 -0.04497 -1.83142 D6 -3.00187 -0.00115 0.00000 -0.08300 -0.08305 -3.08492 D7 -0.29184 -0.00170 0.00000 -0.06775 -0.06787 -0.35971 D8 1.37894 -0.00287 0.00000 -0.09592 -0.09579 1.28315 D9 0.16645 0.00016 0.00000 -0.04148 -0.04152 0.12493 D10 -2.97452 -0.00028 0.00000 -0.05296 -0.05297 -3.02749 D11 -0.08946 0.00011 0.00000 0.02016 0.02019 -0.06927 D12 -2.75673 0.00064 0.00000 -0.00969 -0.00961 -2.76634 D13 1.85389 -0.00023 0.00000 0.02078 0.02058 1.87447 D14 3.05143 0.00060 0.00000 0.03305 0.03311 3.08454 D15 0.38416 0.00113 0.00000 0.00319 0.00330 0.38747 D16 -1.28840 0.00026 0.00000 0.03366 0.03349 -1.25491 D17 -0.01611 -0.00018 0.00000 0.00739 0.00736 -0.00875 D18 -2.69817 0.00153 0.00000 0.00033 0.00010 -2.69807 D19 1.69907 0.00381 0.00000 0.03703 0.03697 1.73604 D20 2.61002 -0.00123 0.00000 0.03415 0.03434 2.64436 D21 -0.07204 0.00048 0.00000 0.02709 0.02708 -0.04496 D22 -1.95799 0.00276 0.00000 0.06379 0.06395 -1.89404 D23 -1.86381 -0.00120 0.00000 0.00495 0.00489 -1.85892 D24 1.73732 0.00050 0.00000 -0.00212 -0.00237 1.73495 D25 -0.14863 0.00279 0.00000 0.03458 0.03450 -0.11413 D26 -2.82908 0.00066 0.00000 -0.02888 -0.02874 -2.85782 D27 1.35167 -0.00124 0.00000 -0.03798 -0.03805 1.31362 D28 -0.70500 -0.00200 0.00000 -0.04052 -0.04059 -0.74560 D29 -0.88126 0.00100 0.00000 -0.02378 -0.02379 -0.90505 D30 -2.98369 -0.00090 0.00000 -0.03289 -0.03311 -3.01680 D31 1.24283 -0.00166 0.00000 -0.03542 -0.03565 1.20718 D32 1.35967 0.00139 0.00000 -0.02088 -0.02073 1.33895 D33 -0.74276 -0.00051 0.00000 -0.02999 -0.03005 -0.77280 D34 -2.79943 -0.00127 0.00000 -0.03252 -0.03259 -2.83202 D35 3.05805 0.00219 0.00000 -0.00947 -0.00941 3.04864 D36 -1.09644 -0.00067 0.00000 -0.02362 -0.02351 -1.11995 D37 0.96442 0.00034 0.00000 -0.02073 -0.02052 0.94390 D38 1.13743 0.00283 0.00000 -0.01571 -0.01577 1.12166 D39 -3.01706 -0.00004 0.00000 -0.02986 -0.02987 -3.04693 D40 -0.95620 0.00097 0.00000 -0.02697 -0.02689 -0.98308 D41 -1.11803 0.00141 0.00000 -0.01996 -0.02021 -1.13824 D42 1.01066 -0.00146 0.00000 -0.03411 -0.03431 0.97635 D43 3.07153 -0.00044 0.00000 -0.03122 -0.03132 3.04021 D44 -1.20771 -0.00050 0.00000 0.00923 0.00928 -1.19842 D45 -2.95927 -0.00079 0.00000 0.00820 0.00828 -2.95099 D46 0.62126 0.00081 0.00000 -0.00113 -0.00102 0.62024 D47 1.66603 0.00030 0.00000 0.02176 0.02169 1.68772 D48 -0.08553 0.00001 0.00000 0.02073 0.02068 -0.06485 D49 -2.78818 0.00161 0.00000 0.01140 0.01138 -2.77680 D50 0.01553 -0.00051 0.00000 -0.01933 -0.01936 -0.00383 D51 2.90488 0.00003 0.00000 -0.00223 -0.00240 2.90248 D52 -2.86166 -0.00074 0.00000 -0.02979 -0.02978 -2.89144 D53 0.02768 -0.00020 0.00000 -0.01269 -0.01282 0.01487 D54 -1.09790 0.00025 0.00000 0.02848 0.02838 -1.06952 D55 -3.11576 0.00052 0.00000 0.03410 0.03401 -3.08175 D56 1.11133 -0.00025 0.00000 0.03157 0.03146 1.14279 D57 -2.83301 -0.00212 0.00000 0.02206 0.02217 -2.81084 D58 1.43232 -0.00185 0.00000 0.02768 0.02780 1.46011 D59 -0.62378 -0.00262 0.00000 0.02514 0.02524 -0.59853 D60 0.72282 0.00041 0.00000 0.01903 0.01899 0.74182 D61 -1.29504 0.00068 0.00000 0.02464 0.02462 -1.27041 D62 2.93206 -0.00009 0.00000 0.02211 0.02207 2.95412 D63 1.13691 0.00135 0.00000 0.02100 0.02094 1.15785 D64 -1.75303 0.00127 0.00000 0.00649 0.00643 -1.74660 D65 2.95372 -0.00015 0.00000 0.00166 0.00148 2.95521 D66 0.06379 -0.00024 0.00000 -0.01285 -0.01303 0.05076 D67 -0.61950 -0.00089 0.00000 0.01187 0.01181 -0.60769 D68 2.77376 -0.00097 0.00000 -0.00264 -0.00270 2.77106 D69 -1.21785 0.00174 0.00000 0.03248 0.03255 -1.18530 D70 0.97323 0.00167 0.00000 0.04029 0.04036 1.01359 D71 2.98270 0.00204 0.00000 0.04055 0.04066 3.02336 D72 0.54210 -0.00024 0.00000 0.01612 0.01605 0.55815 D73 2.73318 -0.00030 0.00000 0.02393 0.02386 2.75704 D74 -1.54054 0.00007 0.00000 0.02419 0.02416 -1.51638 D75 -3.02103 -0.00025 0.00000 0.03027 0.03020 -2.99083 D76 -0.82995 -0.00031 0.00000 0.03808 0.03801 -0.79194 D77 1.17952 0.00005 0.00000 0.03834 0.03831 1.21783 D78 0.06428 -0.00150 0.00000 -0.04088 -0.04091 0.02337 D79 -2.11562 -0.00158 0.00000 -0.05502 -0.05501 -2.17062 D80 2.12293 -0.00086 0.00000 -0.04365 -0.04370 2.07923 D81 2.27300 -0.00036 0.00000 -0.03126 -0.03134 2.24166 D82 0.09311 -0.00043 0.00000 -0.04540 -0.04543 0.04767 D83 -1.95153 0.00029 0.00000 -0.03404 -0.03413 -1.98566 D84 -1.95389 -0.00200 0.00000 -0.05408 -0.05405 -2.00794 D85 2.14940 -0.00207 0.00000 -0.06823 -0.06814 2.08125 D86 0.10475 -0.00135 0.00000 -0.05686 -0.05683 0.04792 Item Value Threshold Converged? Maximum Force 0.020913 0.000450 NO RMS Force 0.002547 0.000300 NO Maximum Displacement 0.131073 0.001800 NO RMS Displacement 0.029427 0.001200 NO Predicted change in Energy=-2.421788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.556967 -1.187659 -0.389824 2 8 0 2.117594 -0.093532 0.268335 3 6 0 1.597178 1.096092 -0.245669 4 6 0 0.512980 0.720915 -1.180939 5 6 0 0.485611 -0.651133 -1.260569 6 1 0 0.211367 1.410999 -1.931705 7 1 0 0.122126 -1.232575 -2.073165 8 8 0 2.014552 2.161440 0.085202 9 8 0 1.924714 -2.303608 -0.195636 10 6 0 -2.134643 -0.762979 -0.664136 11 6 0 -1.160454 -1.370878 0.081664 12 6 0 -1.282465 1.352695 0.064066 13 6 0 -2.195597 0.637978 -0.674780 14 1 0 -2.677701 -1.322926 -1.401357 15 1 0 -0.973952 -2.423255 -0.023200 16 1 0 -1.207843 2.415947 -0.069141 17 1 0 -2.796937 1.132996 -1.413306 18 6 0 -0.740235 -0.749284 1.407209 19 1 0 0.223103 -1.107804 1.734058 20 1 0 -1.461775 -1.104569 2.135035 21 6 0 -0.791166 0.807721 1.394168 22 1 0 0.156930 1.240920 1.667631 23 1 0 -1.497621 1.137399 2.148470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394486 0.000000 3 C 2.288649 1.396509 0.000000 4 C 2.314827 2.310520 1.480193 0.000000 5 C 1.481168 2.304742 2.306165 1.374630 0.000000 6 H 3.307727 3.276811 2.205075 1.063408 2.185869 7 H 2.212333 3.280538 3.307296 2.182878 1.063253 8 O 3.413429 2.264741 1.191068 2.435763 3.472654 9 O 1.190920 2.266475 3.415808 3.480166 2.436344 10 C 3.726068 4.404451 4.190197 3.078789 2.689605 11 C 2.764099 3.523075 3.714514 2.961443 2.242577 12 C 3.836898 3.700500 2.907597 2.274381 2.982629 13 C 4.182808 4.475286 3.844365 2.756713 3.032133 14 H 4.355905 5.224379 5.045974 3.795566 3.236923 15 H 2.840187 3.882044 4.364173 3.665670 2.608030 16 H 4.553349 4.179702 3.105048 2.659034 3.700577 17 H 5.038792 5.337125 4.546755 3.343555 3.739193 18 C 2.949346 3.145511 3.406012 3.229636 2.937579 19 H 2.509272 2.601190 3.265663 3.453325 3.040600 20 H 3.936321 4.161568 4.457337 4.269395 3.940564 21 C 3.560603 3.246635 2.911427 2.887821 3.287254 22 H 3.477243 2.753723 2.399167 2.917452 3.501749 23 H 4.602101 4.256745 3.912976 3.911642 4.330543 6 7 8 9 10 6 H 0.000000 7 H 2.648859 0.000000 8 O 2.807588 4.445128 0.000000 9 O 4.443850 2.814525 4.474773 0.000000 10 C 3.440447 2.701646 5.131234 4.367083 0.000000 11 C 3.697889 2.511459 4.749520 3.234987 1.369235 12 C 2.493599 3.636517 3.394824 4.870523 2.394278 13 C 2.823277 3.290332 4.541350 5.085221 1.402323 14 H 4.012770 2.880715 6.030580 4.857749 1.073287 15 H 4.443971 2.611793 5.473787 2.906255 2.124740 16 H 2.548181 4.369971 3.236113 5.665961 3.364306 17 H 3.065276 3.814743 5.143311 5.965480 2.143504 18 C 4.089098 3.618044 4.220056 3.476635 2.497005 19 H 4.447733 3.810605 4.076270 2.837102 3.380711 20 H 5.066149 4.498230 5.191674 4.282292 2.899103 21 C 3.525684 4.125446 3.379053 4.425364 2.916959 22 H 3.603763 4.484745 2.608102 4.377271 3.834587 23 H 4.432079 5.105150 4.200130 5.389595 3.453692 11 12 13 14 15 11 C 0.000000 12 C 2.726362 0.000000 13 C 2.383114 1.374964 0.000000 14 H 2.122190 3.354564 2.146039 0.000000 15 H 1.073907 3.789538 3.359780 2.452101 0.000000 16 H 3.790123 1.074159 2.122176 4.232547 4.845069 17 H 3.344009 2.127092 1.073346 2.458843 4.231145 18 C 1.523165 2.552717 2.894349 3.459896 2.214243 19 H 2.171139 3.333116 3.834106 4.276888 2.500262 20 H 2.092379 3.218573 3.386743 3.745961 2.575826 21 C 2.570084 1.519060 2.506349 3.989189 3.532923 22 H 3.327503 2.157723 3.374138 4.901747 4.190940 23 H 3.267540 2.106510 2.950819 4.477394 4.203407 16 17 18 19 20 16 H 0.000000 17 H 2.444987 0.000000 18 C 3.523770 3.965892 0.000000 19 H 4.209033 4.903848 1.078604 0.000000 20 H 4.161359 4.402281 1.084701 1.731937 0.000000 21 C 2.213885 3.465665 1.557892 2.193969 2.157650 22 H 2.501933 4.269560 2.198553 2.350594 2.887904 23 H 2.576132 3.791371 2.163948 2.858944 2.242295 21 22 23 21 C 0.000000 22 H 1.077650 0.000000 23 H 1.084776 1.726112 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460580 1.129768 -0.188884 2 8 0 -1.962510 -0.031131 0.398458 3 6 0 -1.416485 -1.158253 -0.219353 4 6 0 -0.374723 -0.673295 -1.152368 5 6 0 -0.397797 0.700911 -1.127197 6 1 0 -0.071876 -1.292872 -1.961840 7 1 0 -0.079506 1.355310 -1.902413 8 8 0 -1.786172 -2.260374 0.040079 9 8 0 -1.861146 2.213365 0.100347 10 6 0 2.233701 0.864658 -0.595805 11 6 0 1.261722 1.377706 0.220800 12 6 0 1.478390 -1.330294 -0.009070 13 6 0 2.343299 -0.528236 -0.715583 14 1 0 2.734395 1.498611 -1.302455 15 1 0 1.035434 2.427335 0.202139 16 1 0 1.437050 -2.382450 -0.221384 17 1 0 2.939094 -0.943221 -1.506081 18 6 0 0.903601 0.642358 1.505731 19 1 0 -0.061420 0.939033 1.885343 20 1 0 1.633843 0.968118 2.238673 21 6 0 1.008575 -0.906217 1.371863 22 1 0 0.084881 -1.393833 1.637096 23 1 0 1.748517 -1.265546 2.079045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2011786 0.8994538 0.6860681 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9079249586 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.80D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 0.006680 -0.004159 0.013281 Ang= 1.77 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602982897 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000463178 0.001017631 0.001120744 2 8 0.000412772 -0.000381802 -0.000327880 3 6 0.000341717 -0.000052620 0.000416234 4 6 -0.000189735 -0.000808026 -0.001377059 5 6 -0.000131120 0.000386534 0.001699813 6 1 -0.000546394 -0.000728184 -0.000479413 7 1 0.000741857 0.000038899 -0.000158532 8 8 -0.000406663 0.000650272 0.000247425 9 8 -0.000079403 -0.000803718 -0.000262364 10 6 -0.000435780 0.006154619 -0.000351437 11 6 0.001143941 -0.000392291 0.001495567 12 6 -0.002870240 -0.002263262 -0.001799669 13 6 0.001589188 -0.001428162 0.003299758 14 1 -0.000220675 0.000393745 0.000113408 15 1 -0.000540432 -0.000137549 0.000179372 16 1 0.000116571 -0.000115360 0.000319996 17 1 0.000765102 -0.000028115 -0.000204652 18 6 -0.000799938 -0.000725870 -0.000308426 19 1 0.000929300 -0.000386828 -0.001307406 20 1 0.000356058 -0.000754197 -0.000001009 21 6 -0.000363091 -0.000256733 -0.001422043 22 1 0.000700657 0.000653746 0.000006156 23 1 -0.000976870 -0.000032729 -0.000898583 ------------------------------------------------------------------- Cartesian Forces: Max 0.006154619 RMS 0.001183909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004315582 RMS 0.000681640 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 18 26 27 29 30 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 --- -0.06842 -0.00020 0.00132 0.00832 0.01349 Eigenvalues --- 0.01487 0.01727 0.02093 0.02332 0.02535 Eigenvalues --- 0.02744 0.03108 0.03401 0.03627 0.04521 Eigenvalues --- 0.04669 0.04958 0.05341 0.05395 0.06485 Eigenvalues --- 0.06924 0.07139 0.07425 0.07619 0.08304 Eigenvalues --- 0.08689 0.09183 0.10196 0.10431 0.10926 Eigenvalues --- 0.11606 0.13131 0.13889 0.14518 0.15460 Eigenvalues --- 0.15916 0.20321 0.21459 0.22137 0.24858 Eigenvalues --- 0.24994 0.25335 0.26462 0.29542 0.30433 Eigenvalues --- 0.33641 0.35429 0.35748 0.35824 0.35833 Eigenvalues --- 0.35893 0.35991 0.36034 0.36093 0.36692 Eigenvalues --- 0.37048 0.37177 0.41435 0.43706 0.57831 Eigenvalues --- 0.60610 1.10353 1.118051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R17 R7 1 0.57444 0.53896 0.19868 -0.18334 -0.17365 D20 D67 D15 D49 D59 1 0.14822 0.12404 -0.11699 -0.11490 0.11306 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07307 -0.00834 0.00029 -0.06842 2 R2 -0.00173 0.00813 -0.00226 -0.00020 3 R3 -0.00010 -0.00847 0.00138 0.00132 4 R4 0.07433 -0.00732 -0.00024 0.00832 5 R5 0.00018 0.00374 -0.00029 0.01349 6 R6 -0.00011 -0.00777 -0.00025 0.01487 7 R7 -0.00205 -0.17365 -0.00003 0.01727 8 R8 0.00111 -0.00361 0.00027 0.02093 9 R9 -0.39598 0.57444 0.00024 0.02332 10 R10 0.00113 -0.00400 -0.00032 0.02535 11 R11 -0.41577 0.53896 -0.00011 0.02744 12 R12 0.01243 -0.09150 0.00015 0.03108 13 R13 -0.24287 0.19868 0.00026 0.03401 14 R14 -0.00013 0.00252 -0.00035 0.03627 15 R15 0.00037 0.00088 0.00002 0.04521 16 R16 -0.02336 -0.01324 0.00019 0.04669 17 R17 0.01659 -0.18334 -0.00056 0.04958 18 R18 0.00036 -0.00239 0.00012 0.05341 19 R19 -0.02466 0.00274 0.00023 0.05395 20 R20 -0.00013 0.00161 0.00017 0.06485 21 R21 0.00030 0.00220 0.00012 0.06924 22 R22 -0.00021 0.00069 -0.00002 0.07139 23 R23 -0.08577 0.01601 -0.00025 0.07425 24 R24 0.00036 0.00339 -0.00051 0.07619 25 R25 -0.00021 0.00106 -0.00035 0.08304 26 A1 -0.07641 -0.00152 -0.00099 0.08689 27 A2 0.06478 -0.00651 0.00051 0.09183 28 A3 0.00896 0.00886 -0.00028 0.10196 29 A4 0.04530 -0.02930 -0.00011 0.10431 30 A5 -0.07386 -0.00198 -0.00004 0.10926 31 A6 0.06424 -0.00787 -0.00092 0.11606 32 A7 0.00840 0.01002 0.00015 0.13131 33 A8 0.03322 0.02204 -0.00178 0.13889 34 A9 -0.14425 0.01040 -0.00123 0.14518 35 A10 0.04570 -0.05523 -0.00009 0.15460 36 A11 0.06390 0.02847 -0.00002 0.15916 37 A12 0.03999 -0.00575 0.00105 0.20321 38 A13 -0.00042 -0.06479 0.00036 0.21459 39 A14 0.03885 0.02046 0.00038 0.22137 40 A15 -0.14194 0.00947 0.00003 0.24858 41 A16 0.04770 -0.06803 -0.00005 0.24994 42 A17 0.05881 0.02028 0.00064 0.25335 43 A18 0.02536 -0.00419 -0.00292 0.26462 44 A19 0.00811 -0.04202 0.00017 0.29542 45 A20 0.05276 0.01315 0.00121 0.30433 46 A21 -0.00788 0.01134 0.00053 0.33641 47 A22 -0.04733 -0.02420 -0.00217 0.35429 48 A23 0.02732 -0.03909 -0.00094 0.35748 49 A24 0.03242 -0.02268 -0.00018 0.35824 50 A25 0.02725 -0.05858 -0.00016 0.35833 51 A26 0.06932 0.02044 0.00000 0.35893 52 A27 -0.13002 0.02360 -0.00084 0.35991 53 A28 0.02513 0.00620 0.00025 0.36034 54 A29 0.01502 -0.03959 0.00070 0.36093 55 A30 0.04728 -0.01695 -0.00426 0.36692 56 A31 0.02306 -0.06799 -0.00060 0.37048 57 A32 0.06741 0.00451 -0.00267 0.37177 58 A33 -0.13175 0.03674 0.00159 0.41435 59 A34 0.02855 0.00981 -0.00323 0.43706 60 A35 0.05701 0.01141 -0.00046 0.57831 61 A36 -0.04997 -0.00968 -0.00047 0.60610 62 A37 -0.00936 0.00545 0.00013 1.10353 63 A38 0.01864 0.00620 0.00089 1.11805 64 A39 0.01453 -0.00725 0.000001000.00000 65 A40 0.02413 0.01118 0.000001000.00000 66 A41 -0.00114 -0.00520 0.000001000.00000 67 A42 -0.04675 0.00709 0.000001000.00000 68 A43 -0.00832 -0.01501 0.000001000.00000 69 A44 0.02287 0.03008 0.000001000.00000 70 A45 0.01754 0.00904 0.000001000.00000 71 A46 0.01563 -0.01785 0.000001000.00000 72 A47 -0.04407 -0.00100 0.000001000.00000 73 A48 -0.01040 -0.02307 0.000001000.00000 74 A49 -0.00092 -0.00108 0.000001000.00000 75 D1 -0.22342 0.07146 0.000001000.00000 76 D2 -0.12037 0.03924 0.000001000.00000 77 D3 0.13154 -0.05002 0.000001000.00000 78 D4 0.05719 0.06324 0.000001000.00000 79 D5 0.07945 -0.02397 0.000001000.00000 80 D6 0.01665 -0.01413 0.000001000.00000 81 D7 -0.05770 0.09913 0.000001000.00000 82 D8 -0.03544 0.01192 0.000001000.00000 83 D9 0.22543 -0.06268 0.000001000.00000 84 D10 0.12071 -0.04846 0.000001000.00000 85 D11 -0.13398 0.02607 0.000001000.00000 86 D12 -0.06548 -0.10112 0.000001000.00000 87 D13 -0.06170 0.00394 0.000001000.00000 88 D14 -0.01625 0.01020 0.000001000.00000 89 D15 0.05225 -0.11699 0.000001000.00000 90 D16 0.05603 -0.01193 0.000001000.00000 91 D17 0.00094 0.01459 0.000001000.00000 92 D18 0.14353 -0.10515 0.000001000.00000 93 D19 0.07886 -0.05541 0.000001000.00000 94 D20 -0.14406 0.14822 0.000001000.00000 95 D21 -0.00147 0.02847 0.000001000.00000 96 D22 -0.06614 0.07822 0.000001000.00000 97 D23 -0.08103 0.07022 0.000001000.00000 98 D24 0.06157 -0.04953 0.000001000.00000 99 D25 -0.00311 0.00022 0.000001000.00000 100 D26 0.00797 -0.01173 0.000001000.00000 101 D27 -0.07405 -0.00394 0.000001000.00000 102 D28 -0.11978 0.00607 0.000001000.00000 103 D29 0.07424 -0.01137 0.000001000.00000 104 D30 -0.00778 -0.00359 0.000001000.00000 105 D31 -0.05351 0.00643 0.000001000.00000 106 D32 0.15129 -0.00671 0.000001000.00000 107 D33 0.06926 0.00108 0.000001000.00000 108 D34 0.02353 0.01109 0.000001000.00000 109 D35 -0.01806 -0.00578 0.000001000.00000 110 D36 0.06213 0.00464 0.000001000.00000 111 D37 0.10455 -0.00999 0.000001000.00000 112 D38 -0.08123 -0.00235 0.000001000.00000 113 D39 -0.00104 0.00807 0.000001000.00000 114 D40 0.04139 -0.00655 0.000001000.00000 115 D41 -0.15646 -0.00499 0.000001000.00000 116 D42 -0.07627 0.00542 0.000001000.00000 117 D43 -0.03385 -0.00920 0.000001000.00000 118 D44 0.06092 -0.02596 0.000001000.00000 119 D45 -0.00482 0.02092 0.000001000.00000 120 D46 0.08313 -0.11260 0.000001000.00000 121 D47 0.04335 -0.02826 0.000001000.00000 122 D48 -0.02239 0.01862 0.000001000.00000 123 D49 0.06556 -0.11490 0.000001000.00000 124 D50 -0.00083 -0.00573 0.000001000.00000 125 D51 -0.01306 0.02901 0.000001000.00000 126 D52 0.01084 -0.00872 0.000001000.00000 127 D53 -0.00139 0.02602 0.000001000.00000 128 D54 -0.02403 0.01441 0.000001000.00000 129 D55 -0.04033 0.02168 0.000001000.00000 130 D56 -0.05237 0.03842 0.000001000.00000 131 D57 -0.03501 0.08905 0.000001000.00000 132 D58 -0.05131 0.09632 0.000001000.00000 133 D59 -0.06336 0.11306 0.000001000.00000 134 D60 0.03628 -0.04189 0.000001000.00000 135 D61 0.01998 -0.03462 0.000001000.00000 136 D62 0.00794 -0.01788 0.000001000.00000 137 D63 -0.07573 0.02790 0.000001000.00000 138 D64 -0.05791 -0.00505 0.000001000.00000 139 D65 0.00347 -0.01484 0.000001000.00000 140 D66 0.02128 -0.04778 0.000001000.00000 141 D67 -0.08529 0.12404 0.000001000.00000 142 D68 -0.06748 0.09109 0.000001000.00000 143 D69 0.06425 -0.02452 0.000001000.00000 144 D70 0.03718 0.00459 0.000001000.00000 145 D71 0.05407 -0.00223 0.000001000.00000 146 D72 0.06591 -0.10393 0.000001000.00000 147 D73 0.03884 -0.07482 0.000001000.00000 148 D74 0.05573 -0.08164 0.000001000.00000 149 D75 -0.00909 0.02882 0.000001000.00000 150 D76 -0.03616 0.05793 0.000001000.00000 151 D77 -0.01927 0.05111 0.000001000.00000 152 D78 -0.00175 0.00283 0.000001000.00000 153 D79 -0.00837 -0.03203 0.000001000.00000 154 D80 0.02450 -0.01597 0.000001000.00000 155 D81 0.00437 0.02620 0.000001000.00000 156 D82 -0.00226 -0.00866 0.000001000.00000 157 D83 0.03062 0.00740 0.000001000.00000 158 D84 -0.02823 0.01487 0.000001000.00000 159 D85 -0.03486 -0.01999 0.000001000.00000 160 D86 -0.00198 -0.00393 0.000001000.00000 RFO step: Lambda0=1.244971018D-06 Lambda=-2.73797355D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08903779 RMS(Int)= 0.00435551 Iteration 2 RMS(Cart)= 0.00488527 RMS(Int)= 0.00126059 Iteration 3 RMS(Cart)= 0.00002139 RMS(Int)= 0.00126042 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00126042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63520 0.00009 0.00000 0.00601 0.00586 2.64106 R2 2.79900 0.00053 0.00000 0.00407 0.00444 2.80344 R3 2.25051 0.00069 0.00000 0.00243 0.00243 2.25294 R4 2.63902 0.00061 0.00000 -0.00073 -0.00119 2.63783 R5 2.79716 0.00057 0.00000 0.01105 0.01091 2.80807 R6 2.25079 0.00051 0.00000 0.00196 0.00196 2.25275 R7 2.59767 -0.00161 0.00000 -0.00169 -0.00081 2.59686 R8 2.00955 0.00002 0.00000 0.00027 0.00027 2.00982 R9 4.29796 0.00012 0.00000 -0.05954 -0.05855 4.23940 R10 2.00926 -0.00015 0.00000 0.00040 0.00040 2.00966 R11 4.23786 -0.00035 0.00000 0.03725 0.03656 4.27442 R12 2.58748 0.00174 0.00000 0.01834 0.01774 2.60522 R13 2.65001 -0.00374 0.00000 -0.05094 -0.05229 2.59772 R14 2.02822 -0.00017 0.00000 -0.00153 -0.00153 2.02669 R15 2.02939 0.00002 0.00000 0.00032 0.00032 2.02971 R16 2.87837 -0.00258 0.00000 -0.02793 -0.02812 2.85024 R17 2.59830 -0.00432 0.00000 -0.03403 -0.03476 2.56355 R18 2.02987 -0.00015 0.00000 -0.00156 -0.00156 2.02831 R19 2.87061 -0.00161 0.00000 -0.01122 -0.01032 2.86029 R20 2.02833 -0.00030 0.00000 -0.00195 -0.00195 2.02638 R21 2.03827 0.00056 0.00000 0.00097 0.00097 2.03924 R22 2.04979 0.00001 0.00000 0.00015 0.00015 2.04993 R23 2.94399 0.00025 0.00000 0.00804 0.00884 2.95283 R24 2.03646 0.00088 0.00000 0.01098 0.01098 2.04745 R25 2.04993 0.00000 0.00000 0.00027 0.00027 2.05020 A1 1.85881 -0.00020 0.00000 0.00508 0.00476 1.86357 A2 2.13426 0.00066 0.00000 0.00219 0.00232 2.13657 A3 2.28981 -0.00045 0.00000 -0.00734 -0.00715 2.28265 A4 1.92286 -0.00023 0.00000 0.00495 0.00349 1.92635 A5 1.86461 -0.00011 0.00000 -0.00093 -0.00208 1.86253 A6 2.12835 0.00052 0.00000 0.01019 0.01060 2.13895 A7 2.29016 -0.00041 0.00000 -0.00950 -0.00902 2.28114 A8 1.87987 0.00008 0.00000 0.00626 0.00576 1.88563 A9 2.08215 0.00034 0.00000 0.02161 0.02143 2.10358 A10 1.73345 -0.00015 0.00000 -0.06119 -0.05980 1.67365 A11 2.21576 -0.00035 0.00000 -0.01901 -0.01828 2.19748 A12 1.86842 -0.00004 0.00000 0.02238 0.01939 1.88782 A13 1.55310 0.00005 0.00000 0.01542 0.01732 1.57042 A14 1.88925 0.00048 0.00000 -0.00308 -0.00417 1.88507 A15 2.09263 0.00014 0.00000 -0.00713 -0.00874 2.08390 A16 1.63364 -0.00003 0.00000 0.08615 0.08830 1.72194 A17 2.21043 -0.00070 0.00000 -0.01597 -0.01495 2.19548 A18 1.87579 -0.00019 0.00000 -0.01176 -0.01630 1.85949 A19 1.60179 0.00041 0.00000 -0.00694 -0.00558 1.59621 A20 2.06985 0.00034 0.00000 0.02217 0.02124 2.09109 A21 2.09729 0.00021 0.00000 -0.00508 -0.00497 2.09232 A22 2.08748 -0.00054 0.00000 -0.00849 -0.00842 2.07906 A23 1.62456 0.00031 0.00000 0.03424 0.03464 1.65920 A24 1.69975 -0.00002 0.00000 0.03643 0.03830 1.73805 A25 1.75930 -0.00030 0.00000 -0.08270 -0.08579 1.67351 A26 2.10069 0.00080 0.00000 -0.00477 -0.00665 2.09404 A27 2.08188 -0.00055 0.00000 0.01458 0.01486 2.09673 A28 2.02303 -0.00022 0.00000 -0.00536 -0.00351 2.01953 A29 1.65662 0.00087 0.00000 -0.00273 -0.00210 1.65453 A30 1.72363 0.00006 0.00000 -0.01482 -0.01331 1.71031 A31 1.69546 -0.00092 0.00000 0.03878 0.03665 1.73211 A32 2.08751 -0.00016 0.00000 0.01569 0.01496 2.10247 A33 2.09303 0.00011 0.00000 -0.02289 -0.02320 2.06983 A34 2.02777 0.00004 0.00000 -0.00150 -0.00054 2.02722 A35 2.07871 0.00071 0.00000 -0.00091 -0.00178 2.07693 A36 2.08325 -0.00020 0.00000 0.00092 0.00120 2.08445 A37 2.09679 -0.00057 0.00000 -0.00347 -0.00308 2.09371 A38 1.95462 -0.00053 0.00000 -0.02874 -0.02694 1.92768 A39 1.84082 0.00010 0.00000 0.01860 0.01979 1.86061 A40 1.97312 -0.00086 0.00000 -0.01899 -0.02338 1.94973 A41 1.85658 0.00002 0.00000 -0.00527 -0.00604 1.85053 A42 1.94329 0.00102 0.00000 0.01614 0.01544 1.95873 A43 1.88728 0.00029 0.00000 0.02135 0.02392 1.91120 A44 1.95677 0.00039 0.00000 0.01951 0.01556 1.97233 A45 1.94177 -0.00036 0.00000 -0.00320 -0.00224 1.93953 A46 1.86419 -0.00065 0.00000 -0.04221 -0.04089 1.82330 A47 1.95074 0.00020 0.00000 0.00675 0.00714 1.95789 A48 1.89569 0.00001 0.00000 -0.00406 -0.00215 1.89354 A49 1.84869 0.00037 0.00000 0.02070 0.01995 1.86864 D1 -0.12966 0.00013 0.00000 0.07705 0.07816 -0.05150 D2 3.03598 0.00010 0.00000 0.07981 0.08124 3.11722 D3 0.08369 0.00008 0.00000 -0.02992 -0.03056 0.05313 D4 2.80890 -0.00026 0.00000 -0.09017 -0.08981 2.71909 D5 -1.83142 0.00021 0.00000 -0.04889 -0.04629 -1.87772 D6 -3.08492 0.00014 0.00000 -0.03281 -0.03380 -3.11871 D7 -0.35971 -0.00020 0.00000 -0.09306 -0.09305 -0.45275 D8 1.28315 0.00027 0.00000 -0.05178 -0.04953 1.23362 D9 0.12493 -0.00023 0.00000 -0.09334 -0.09391 0.03102 D10 -3.02749 -0.00023 0.00000 -0.11421 -0.11549 3.14020 D11 -0.06927 0.00025 0.00000 0.07248 0.07286 0.00359 D12 -2.76634 0.00021 0.00000 0.06114 0.06051 -2.70583 D13 1.87447 0.00017 0.00000 0.07389 0.07163 1.94610 D14 3.08454 0.00024 0.00000 0.09584 0.09668 -3.10197 D15 0.38747 0.00020 0.00000 0.08450 0.08433 0.47179 D16 -1.25491 0.00016 0.00000 0.09725 0.09545 -1.15946 D17 -0.00875 -0.00019 0.00000 -0.02580 -0.02560 -0.03435 D18 -2.69807 -0.00011 0.00000 0.03661 0.03629 -2.66177 D19 1.73604 -0.00012 0.00000 0.06481 0.06519 1.80123 D20 2.64436 0.00009 0.00000 0.00090 0.00122 2.64558 D21 -0.04496 0.00017 0.00000 0.06331 0.06312 0.01816 D22 -1.89404 0.00016 0.00000 0.09151 0.09201 -1.80203 D23 -1.85892 -0.00004 0.00000 0.03120 0.03145 -1.82747 D24 1.73495 0.00004 0.00000 0.09361 0.09335 1.82830 D25 -0.11413 0.00003 0.00000 0.12181 0.12224 0.00811 D26 -2.85782 -0.00006 0.00000 -0.09823 -0.09842 -2.95624 D27 1.31362 -0.00010 0.00000 -0.11090 -0.11082 1.20280 D28 -0.74560 0.00007 0.00000 -0.11537 -0.11597 -0.86157 D29 -0.90505 -0.00004 0.00000 -0.10896 -0.11052 -1.01557 D30 -3.01680 -0.00009 0.00000 -0.12163 -0.12292 -3.13972 D31 1.20718 0.00008 0.00000 -0.12610 -0.12808 1.07910 D32 1.33895 -0.00040 0.00000 -0.11849 -0.11867 1.22028 D33 -0.77280 -0.00045 0.00000 -0.13116 -0.13107 -0.90387 D34 -2.83202 -0.00028 0.00000 -0.13563 -0.13622 -2.96824 D35 3.04864 -0.00114 0.00000 -0.11976 -0.12001 2.92863 D36 -1.11995 -0.00028 0.00000 -0.11316 -0.11260 -1.23255 D37 0.94390 -0.00060 0.00000 -0.12900 -0.12801 0.81590 D38 1.12166 -0.00161 0.00000 -0.14526 -0.14437 0.97729 D39 -3.04693 -0.00075 0.00000 -0.13866 -0.13696 3.09929 D40 -0.98308 -0.00106 0.00000 -0.15450 -0.15237 -1.13545 D41 -1.13824 -0.00097 0.00000 -0.12132 -0.12125 -1.25949 D42 0.97635 -0.00010 0.00000 -0.11472 -0.11385 0.86251 D43 3.04021 -0.00042 0.00000 -0.13056 -0.12925 2.91096 D44 -1.19842 0.00025 0.00000 0.04416 0.04636 -1.15206 D45 -2.95099 -0.00004 0.00000 -0.01843 -0.01843 -2.96942 D46 0.62024 -0.00003 0.00000 -0.02889 -0.03020 0.59003 D47 1.68772 0.00020 0.00000 0.08069 0.08265 1.77037 D48 -0.06485 -0.00009 0.00000 0.01810 0.01786 -0.04699 D49 -2.77680 -0.00008 0.00000 0.00764 0.00608 -2.77072 D50 -0.00383 0.00009 0.00000 -0.01837 -0.01845 -0.02228 D51 2.90248 -0.00027 0.00000 -0.03523 -0.03559 2.86689 D52 -2.89144 0.00002 0.00000 -0.05516 -0.05493 -2.94637 D53 0.01487 -0.00034 0.00000 -0.07203 -0.07207 -0.05721 D54 -1.06952 0.00045 0.00000 0.14544 0.14352 -0.92599 D55 -3.08175 0.00063 0.00000 0.15525 0.15297 -2.92878 D56 1.14279 0.00068 0.00000 0.12789 0.12443 1.26722 D57 -2.81084 0.00042 0.00000 0.15049 0.15088 -2.65997 D58 1.46011 0.00061 0.00000 0.16029 0.16032 1.62043 D59 -0.59853 0.00066 0.00000 0.13294 0.13179 -0.46675 D60 0.74182 0.00018 0.00000 0.14062 0.14059 0.88241 D61 -1.27041 0.00037 0.00000 0.15042 0.15004 -1.12038 D62 2.95412 0.00042 0.00000 0.12307 0.12150 3.07563 D63 1.15785 -0.00048 0.00000 0.02705 0.02522 1.18307 D64 -1.74660 -0.00017 0.00000 0.04344 0.04187 -1.70473 D65 2.95521 0.00008 0.00000 0.01150 0.01153 2.96674 D66 0.05076 0.00039 0.00000 0.02789 0.02818 0.07894 D67 -0.60769 0.00004 0.00000 -0.01212 -0.01141 -0.61909 D68 2.77106 0.00035 0.00000 0.00428 0.00524 2.77629 D69 -1.18530 -0.00043 0.00000 0.09236 0.09460 -1.09070 D70 1.01359 -0.00014 0.00000 0.11396 0.11468 1.12827 D71 3.02336 -0.00025 0.00000 0.11283 0.11423 3.13759 D72 0.55815 0.00007 0.00000 0.10744 0.10821 0.66637 D73 2.75704 0.00036 0.00000 0.12904 0.12830 2.88534 D74 -1.51638 0.00025 0.00000 0.12791 0.12785 -1.38853 D75 -2.99083 -0.00002 0.00000 0.08887 0.09020 -2.90063 D76 -0.79194 0.00027 0.00000 0.11047 0.11028 -0.68166 D77 1.21783 0.00016 0.00000 0.10934 0.10983 1.32766 D78 0.02337 0.00014 0.00000 -0.14941 -0.14960 -0.12623 D79 -2.17062 0.00016 0.00000 -0.16576 -0.16486 -2.33548 D80 2.07923 -0.00042 0.00000 -0.19242 -0.19217 1.88706 D81 2.24166 -0.00044 0.00000 -0.19043 -0.19189 2.04977 D82 0.04767 -0.00042 0.00000 -0.20678 -0.20715 -0.15948 D83 -1.98566 -0.00100 0.00000 -0.23344 -0.23447 -2.22013 D84 -2.00794 0.00033 0.00000 -0.17495 -0.17538 -2.18332 D85 2.08125 0.00034 0.00000 -0.19130 -0.19063 1.89062 D86 0.04792 -0.00024 0.00000 -0.21796 -0.21795 -0.17003 Item Value Threshold Converged? Maximum Force 0.004316 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.346322 0.001800 NO RMS Displacement 0.090073 0.001200 NO Predicted change in Energy=-2.851776D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.615145 -1.149964 -0.317672 2 8 0 2.178016 0.002557 0.237415 3 6 0 1.560138 1.142518 -0.279492 4 6 0 0.496367 0.670348 -1.203367 5 6 0 0.511662 -0.703768 -1.203138 6 1 0 0.156864 1.290212 -1.998131 7 1 0 0.200072 -1.329369 -2.004698 8 8 0 1.872119 2.245515 0.047898 9 8 0 1.999764 -2.244694 -0.043834 10 6 0 -2.183829 -0.676067 -0.654450 11 6 0 -1.236182 -1.367020 0.070219 12 6 0 -1.226507 1.350773 0.062156 13 6 0 -2.166861 0.698431 -0.666175 14 1 0 -2.800021 -1.196480 -1.361334 15 1 0 -1.145530 -2.431354 -0.042101 16 1 0 -1.086962 2.408841 -0.052153 17 1 0 -2.726642 1.225925 -1.413339 18 6 0 -0.709460 -0.798386 1.364104 19 1 0 0.292935 -1.151727 1.550792 20 1 0 -1.324728 -1.210227 2.156932 21 6 0 -0.800760 0.761303 1.389653 22 1 0 0.115048 1.218858 1.744375 23 1 0 -1.587913 1.048677 2.078750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397587 0.000000 3 C 2.293460 1.395878 0.000000 4 C 2.312933 2.312951 1.485967 0.000000 5 C 1.483515 2.313185 2.315425 1.374201 0.000000 6 H 3.302270 3.277312 2.223671 1.063552 2.175741 7 H 2.209225 3.273127 3.307014 2.174578 1.063468 8 O 3.424756 2.271640 1.192107 2.437110 3.480546 9 O 1.192204 2.271786 3.423742 3.478820 2.435751 10 C 3.843203 4.503515 4.179131 3.049196 2.750909 11 C 2.885765 3.682451 3.773524 2.962198 2.261924 12 C 3.804333 3.665949 2.815224 2.243395 2.973776 13 C 4.223931 4.492068 3.773229 2.717011 3.070664 14 H 4.537080 5.364191 5.064808 3.791593 3.351871 15 H 3.056015 4.128923 4.488825 3.696609 2.660610 16 H 4.476268 4.066218 2.943194 2.618125 3.683571 17 H 5.069167 5.317640 4.434981 3.277276 3.775515 18 C 2.890634 3.201321 3.408752 3.194230 2.844437 19 H 2.288974 2.571160 3.196764 3.308585 2.798685 20 H 3.843195 4.174279 4.449047 4.259643 3.862498 21 C 3.522002 3.282751 2.916369 2.900786 3.254450 22 H 3.480467 2.829515 2.488001 3.022491 3.541416 23 H 4.564695 4.320544 3.934506 3.906360 4.272009 6 7 8 9 10 6 H 0.000000 7 H 2.619945 0.000000 8 O 2.835654 4.448447 0.000000 9 O 4.439720 2.814551 4.492959 0.000000 10 C 3.339248 2.816551 5.047736 4.509534 0.000000 11 C 3.644109 2.523792 4.765757 3.354798 1.378622 12 C 2.482371 3.672897 3.225252 4.831920 2.353310 13 C 2.742993 3.392048 4.383689 5.139072 1.374652 14 H 3.915651 3.071178 5.971780 5.086501 1.072477 15 H 4.401401 2.622365 5.566633 3.150828 2.129335 16 H 2.566177 4.409433 2.965272 5.584203 3.329044 17 H 2.942911 3.929998 4.931874 6.021599 2.118521 18 C 4.051837 3.529591 4.202651 3.378460 2.502656 19 H 4.310039 3.561136 4.036553 2.578890 3.350180 20 H 5.070686 4.433776 5.158488 4.118949 2.987850 21 C 3.560037 4.110254 3.338783 4.351303 2.856093 22 H 3.743420 4.533899 2.649407 4.329670 3.824910 23 H 4.441120 5.052379 4.186717 5.312540 3.286371 11 12 13 14 15 11 C 0.000000 12 C 2.717823 0.000000 13 C 2.382127 1.356570 0.000000 14 H 2.126975 3.315233 2.115378 0.000000 15 H 1.074076 3.784430 3.350841 2.450026 0.000000 16 H 3.780789 1.073334 2.113932 4.200818 4.840559 17 H 3.338530 2.107861 1.072315 2.424074 4.213774 18 C 1.508283 2.565403 2.913162 3.457880 2.198671 19 H 2.139310 3.284396 3.793234 4.248395 2.498787 20 H 2.094467 3.310054 3.510284 3.815085 2.521707 21 C 2.541703 1.513599 2.469131 3.924014 3.515941 22 H 3.363835 2.155698 3.359867 4.896623 4.254950 23 H 3.161250 2.070876 2.827095 4.283003 4.099308 16 17 18 19 20 16 H 0.000000 17 H 2.437349 0.000000 18 C 3.526272 3.985103 0.000000 19 H 4.141400 4.853571 1.079119 0.000000 20 H 4.246674 4.543901 1.084778 1.728485 0.000000 21 C 2.207961 3.432442 1.562568 2.209485 2.179493 22 H 2.467468 4.248107 2.212169 2.385119 2.853702 23 H 2.577158 3.677337 2.166573 2.942466 2.275528 21 22 23 21 C 0.000000 22 H 1.083462 0.000000 23 H 1.084918 1.743801 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523159 1.081852 -0.209676 2 8 0 -2.025120 -0.103861 0.333802 3 6 0 -1.366115 -1.206222 -0.212997 4 6 0 -0.339862 -0.671510 -1.145191 5 6 0 -0.415951 0.700359 -1.120374 6 1 0 0.013421 -1.262043 -1.956120 7 1 0 -0.145785 1.352747 -1.915587 8 8 0 -1.623462 -2.327423 0.099729 9 8 0 -1.951224 2.153553 0.089605 10 6 0 2.286912 0.783427 -0.615273 11 6 0 1.321849 1.419072 0.136528 12 6 0 1.432334 -1.295925 0.080472 13 6 0 2.330600 -0.590064 -0.651075 14 1 0 2.867576 1.342706 -1.322552 15 1 0 1.182317 2.480066 0.044539 16 1 0 1.337863 -2.357063 -0.050326 17 1 0 2.900621 -1.079330 -1.416290 18 6 0 0.842492 0.805639 1.428362 19 1 0 -0.171301 1.110759 1.637226 20 1 0 1.452085 1.230946 2.218460 21 6 0 1.003146 -0.748644 1.424817 22 1 0 0.114537 -1.252498 1.785922 23 1 0 1.813644 -1.012339 2.096088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2115008 0.9014988 0.6838339 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.1011809425 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999681 0.022147 0.004828 -0.011148 Ang= 2.89 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.601211319 A.U. after 16 cycles NFock= 16 Conv=0.50D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001060202 -0.001016505 -0.001377635 2 8 -0.002598384 -0.000149479 0.001685895 3 6 -0.001141750 0.000267055 -0.002465785 4 6 -0.000960936 0.001732804 0.002436447 5 6 -0.001124848 -0.000494181 -0.001690585 6 1 0.001339333 0.001195381 0.000624857 7 1 -0.000748510 -0.001006409 0.000439223 8 8 0.001772144 -0.002020909 -0.000751380 9 8 0.001232148 0.003029345 -0.000937891 10 6 -0.001045168 -0.023171231 0.002703857 11 6 -0.002095951 0.001847908 -0.007805608 12 6 0.013421835 0.007183513 0.005095511 13 6 -0.007363837 0.009562448 -0.010429319 14 1 0.001136185 -0.001443920 -0.001017923 15 1 0.000040123 0.000190044 -0.001211290 16 1 0.000293306 0.000312467 0.000257221 17 1 -0.001672631 0.000348799 -0.000075752 18 6 0.002510556 0.002553352 0.002493790 19 1 -0.002019143 0.001408971 0.003542561 20 1 -0.000601113 0.002487741 0.000818356 21 6 0.001335111 -0.000076060 0.004988537 22 1 -0.002442906 -0.002136539 -0.000142659 23 1 0.001794638 -0.000604594 0.002819573 ------------------------------------------------------------------- Cartesian Forces: Max 0.023171231 RMS 0.004322207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015722783 RMS 0.002396147 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 23 29 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 --- -0.06880 -0.00283 0.00393 0.00983 0.01381 Eigenvalues --- 0.01493 0.01720 0.02109 0.02353 0.02589 Eigenvalues --- 0.02749 0.03109 0.03448 0.03642 0.04489 Eigenvalues --- 0.04670 0.04960 0.05311 0.05404 0.06481 Eigenvalues --- 0.06847 0.07078 0.07332 0.07629 0.08291 Eigenvalues --- 0.08644 0.09131 0.10136 0.10636 0.10845 Eigenvalues --- 0.11583 0.13293 0.14018 0.14521 0.15508 Eigenvalues --- 0.15952 0.20367 0.21417 0.22169 0.24823 Eigenvalues --- 0.24983 0.25364 0.26640 0.29572 0.30498 Eigenvalues --- 0.33696 0.35496 0.35764 0.35824 0.35834 Eigenvalues --- 0.35893 0.36000 0.36036 0.36099 0.36904 Eigenvalues --- 0.37054 0.37406 0.41499 0.43946 0.57904 Eigenvalues --- 0.60625 1.10353 1.118211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R17 R7 1 0.57732 0.53941 0.19466 -0.18319 -0.17386 D20 D67 D15 D49 D46 1 0.14627 0.12227 -0.12022 -0.11525 -0.11312 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07346 -0.00780 -0.00173 -0.06880 2 R2 -0.00170 0.00756 0.00109 -0.00283 3 R3 -0.00013 -0.00832 0.00211 0.00393 4 R4 0.07432 -0.00650 0.00309 0.00983 5 R5 -0.00084 0.00458 -0.00022 0.01381 6 R6 -0.00012 -0.00768 0.00100 0.01493 7 R7 -0.00391 -0.17386 0.00013 0.01720 8 R8 0.00078 -0.00355 -0.00097 0.02109 9 R9 -0.38892 0.57732 -0.00025 0.02353 10 R10 0.00079 -0.00410 -0.00018 0.02589 11 R11 -0.40697 0.53941 0.00003 0.02749 12 R12 0.01260 -0.09304 -0.00018 0.03109 13 R13 -0.24348 0.19466 -0.00081 0.03448 14 R14 -0.00005 0.00240 0.00122 0.03642 15 R15 0.00026 0.00088 0.00003 0.04489 16 R16 -0.02318 -0.01442 -0.00021 0.04670 17 R17 0.01180 -0.18319 0.00093 0.04960 18 R18 0.00029 -0.00236 -0.00037 0.05311 19 R19 -0.02545 0.00147 -0.00073 0.05404 20 R20 -0.00005 0.00146 -0.00043 0.06481 21 R21 0.00019 0.00249 -0.00050 0.06847 22 R22 -0.00015 0.00068 0.00010 0.07078 23 R23 -0.08681 0.01621 -0.00010 0.07332 24 R24 -0.00001 0.00359 -0.00120 0.07629 25 R25 -0.00016 0.00094 -0.00047 0.08291 26 A1 -0.07230 -0.00445 -0.00339 0.08644 27 A2 0.06265 -0.00473 0.00072 0.09131 28 A3 0.00656 0.01013 -0.00085 0.10136 29 A4 0.05476 -0.03166 -0.00068 0.10636 30 A5 -0.07160 -0.00212 -0.00026 0.10845 31 A6 0.06198 -0.00733 0.00347 0.11583 32 A7 0.00589 0.00997 0.00014 0.13293 33 A8 0.04030 0.01896 0.00627 0.14018 34 A9 -0.14776 0.00960 -0.00233 0.14521 35 A10 0.03940 -0.04986 0.00030 0.15508 36 A11 0.06384 0.02977 -0.00051 0.15952 37 A12 0.04146 -0.00634 -0.00360 0.20367 38 A13 -0.00406 -0.06834 -0.00200 0.21417 39 A14 0.03789 0.02280 -0.00312 0.22169 40 A15 -0.14669 0.01494 -0.00062 0.24823 41 A16 0.04759 -0.07372 -0.00024 0.24983 42 A17 0.06171 0.02101 -0.00355 0.25364 43 A18 0.02377 -0.00484 0.01081 0.26640 44 A19 0.00890 -0.03923 -0.00034 0.29572 45 A20 0.05746 0.00995 -0.00415 0.30498 46 A21 -0.00875 0.01291 0.00004 0.33696 47 A22 -0.05151 -0.02272 0.00553 0.35496 48 A23 0.01955 -0.04038 0.00294 0.35764 49 A24 0.02904 -0.02391 -0.00067 0.35824 50 A25 0.03037 -0.05444 0.00087 0.35834 51 A26 0.06843 0.02310 -0.00008 0.35893 52 A27 -0.13033 0.02065 0.00223 0.36000 53 A28 0.02827 0.00421 -0.00062 0.36036 54 A29 0.01510 -0.03563 -0.00151 0.36099 55 A30 0.04694 -0.01728 -0.00963 0.36904 56 A31 0.01928 -0.07251 0.00205 0.37054 57 A32 0.06867 0.00299 0.01633 0.37406 58 A33 -0.13121 0.03989 -0.00521 0.41499 59 A34 0.02738 0.01095 0.01405 0.43946 60 A35 0.05582 0.01385 0.00033 0.57904 61 A36 -0.04976 -0.01071 -0.00017 0.60625 62 A37 -0.00937 0.00466 -0.00070 1.10353 63 A38 0.01944 0.00813 -0.00337 1.11821 64 A39 0.01268 -0.00994 0.000001000.00000 65 A40 0.02585 0.01003 0.000001000.00000 66 A41 -0.00008 -0.00482 0.000001000.00000 67 A42 -0.04593 0.00812 0.000001000.00000 68 A43 -0.01076 -0.01369 0.000001000.00000 69 A44 0.02309 0.02902 0.000001000.00000 70 A45 0.01809 0.00706 0.000001000.00000 71 A46 0.01729 -0.01625 0.000001000.00000 72 A47 -0.04511 -0.00055 0.000001000.00000 73 A48 -0.00973 -0.02223 0.000001000.00000 74 A49 -0.00106 -0.00094 0.000001000.00000 75 D1 -0.23128 0.06889 0.000001000.00000 76 D2 -0.12436 0.03599 0.000001000.00000 77 D3 0.13685 -0.04895 0.000001000.00000 78 D4 0.07473 0.06535 0.000001000.00000 79 D5 0.08089 -0.02035 0.000001000.00000 80 D6 0.01866 -0.01262 0.000001000.00000 81 D7 -0.04345 0.10168 0.000001000.00000 82 D8 -0.03730 0.01598 0.000001000.00000 83 D9 0.23259 -0.05926 0.000001000.00000 84 D10 0.12416 -0.04393 0.000001000.00000 85 D11 -0.14016 0.02644 0.000001000.00000 86 D12 -0.07230 -0.10365 0.000001000.00000 87 D13 -0.07052 0.00468 0.000001000.00000 88 D14 -0.02084 0.00988 0.000001000.00000 89 D15 0.04702 -0.12022 0.000001000.00000 90 D16 0.04880 -0.01188 0.000001000.00000 91 D17 -0.00021 0.01385 0.000001000.00000 92 D18 0.13973 -0.10769 0.000001000.00000 93 D19 0.07818 -0.06197 0.000001000.00000 94 D20 -0.13976 0.14627 0.000001000.00000 95 D21 0.00018 0.02473 0.000001000.00000 96 D22 -0.06136 0.07045 0.000001000.00000 97 D23 -0.07812 0.06495 0.000001000.00000 98 D24 0.06181 -0.05660 0.000001000.00000 99 D25 0.00027 -0.01088 0.000001000.00000 100 D26 0.01174 -0.00850 0.000001000.00000 101 D27 -0.07074 -0.00063 0.000001000.00000 102 D28 -0.11628 0.01036 0.000001000.00000 103 D29 0.08052 -0.00908 0.000001000.00000 104 D30 -0.00196 -0.00122 0.000001000.00000 105 D31 -0.04750 0.00977 0.000001000.00000 106 D32 0.15864 -0.00694 0.000001000.00000 107 D33 0.07616 0.00093 0.000001000.00000 108 D34 0.03062 0.01192 0.000001000.00000 109 D35 -0.01181 -0.00411 0.000001000.00000 110 D36 0.07000 0.00464 0.000001000.00000 111 D37 0.11255 -0.00912 0.000001000.00000 112 D38 -0.07761 0.00069 0.000001000.00000 113 D39 0.00420 0.00944 0.000001000.00000 114 D40 0.04675 -0.00432 0.000001000.00000 115 D41 -0.15390 -0.00504 0.000001000.00000 116 D42 -0.07209 0.00371 0.000001000.00000 117 D43 -0.02954 -0.01005 0.000001000.00000 118 D44 0.06080 -0.02885 0.000001000.00000 119 D45 -0.00168 0.01878 0.000001000.00000 120 D46 0.08339 -0.11312 0.000001000.00000 121 D47 0.03975 -0.03098 0.000001000.00000 122 D48 -0.02273 0.01665 0.000001000.00000 123 D49 0.06234 -0.11525 0.000001000.00000 124 D50 0.00330 -0.00838 0.000001000.00000 125 D51 -0.01258 0.02667 0.000001000.00000 126 D52 0.01896 -0.01071 0.000001000.00000 127 D53 0.00308 0.02434 0.000001000.00000 128 D54 -0.02367 0.00843 0.000001000.00000 129 D55 -0.04025 0.01550 0.000001000.00000 130 D56 -0.04982 0.03270 0.000001000.00000 131 D57 -0.03893 0.08464 0.000001000.00000 132 D58 -0.05550 0.09170 0.000001000.00000 133 D59 -0.06507 0.10890 0.000001000.00000 134 D60 0.03130 -0.04602 0.000001000.00000 135 D61 0.01472 -0.03895 0.000001000.00000 136 D62 0.00516 -0.02176 0.000001000.00000 137 D63 -0.07754 0.02614 0.000001000.00000 138 D64 -0.05569 -0.00684 0.000001000.00000 139 D65 0.00182 -0.01570 0.000001000.00000 140 D66 0.02367 -0.04868 0.000001000.00000 141 D67 -0.08048 0.12227 0.000001000.00000 142 D68 -0.05863 0.08929 0.000001000.00000 143 D69 0.06401 -0.03085 0.000001000.00000 144 D70 0.03652 -0.00237 0.000001000.00000 145 D71 0.05318 -0.00908 0.000001000.00000 146 D72 0.05777 -0.10429 0.000001000.00000 147 D73 0.03027 -0.07580 0.000001000.00000 148 D74 0.04693 -0.08251 0.000001000.00000 149 D75 -0.00836 0.02540 0.000001000.00000 150 D76 -0.03586 0.05389 0.000001000.00000 151 D77 -0.01920 0.04718 0.000001000.00000 152 D78 0.00001 0.00232 0.000001000.00000 153 D79 -0.00613 -0.03072 0.000001000.00000 154 D80 0.02831 -0.01500 0.000001000.00000 155 D81 0.01050 0.02707 0.000001000.00000 156 D82 0.00436 -0.00597 0.000001000.00000 157 D83 0.03881 0.00975 0.000001000.00000 158 D84 -0.02462 0.01723 0.000001000.00000 159 D85 -0.03076 -0.01581 0.000001000.00000 160 D86 0.00368 -0.00010 0.000001000.00000 RFO step: Lambda0=4.344870108D-05 Lambda=-4.79877825D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09906182 RMS(Int)= 0.00356602 Iteration 2 RMS(Cart)= 0.00466822 RMS(Int)= 0.00099756 Iteration 3 RMS(Cart)= 0.00000714 RMS(Int)= 0.00099755 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64106 -0.00219 0.00000 -0.00586 -0.00564 2.63541 R2 2.80344 -0.00132 0.00000 -0.00640 -0.00628 2.79715 R3 2.25294 -0.00260 0.00000 -0.00315 -0.00315 2.24979 R4 2.63783 -0.00238 0.00000 -0.00854 -0.00851 2.62932 R5 2.80807 -0.00196 0.00000 -0.01094 -0.01115 2.79692 R6 2.25275 -0.00161 0.00000 -0.00251 -0.00251 2.25024 R7 2.59686 0.00369 0.00000 -0.00788 -0.00880 2.58807 R8 2.00982 -0.00020 0.00000 -0.00139 -0.00139 2.00843 R9 4.23940 -0.00113 0.00000 -0.02662 -0.02683 4.21257 R10 2.00966 0.00048 0.00000 0.00059 0.00059 2.01025 R11 4.27442 0.00026 0.00000 0.02974 0.02953 4.30395 R12 2.60522 -0.00550 0.00000 -0.02818 -0.02753 2.57769 R13 2.59772 0.01572 0.00000 0.07759 0.07819 2.67591 R14 2.02669 0.00072 0.00000 0.00214 0.00214 2.02883 R15 2.02971 -0.00006 0.00000 0.00003 0.00003 2.02974 R16 2.85024 0.00979 0.00000 0.03493 0.03489 2.88513 R17 2.56355 0.01478 0.00000 0.04091 0.04083 2.60438 R18 2.02831 0.00032 0.00000 0.00102 0.00102 2.02932 R19 2.86029 0.00565 0.00000 0.02475 0.02490 2.88519 R20 2.02638 0.00110 0.00000 0.00289 0.00289 2.02928 R21 2.03924 -0.00172 0.00000 -0.00083 -0.00083 2.03841 R22 2.04993 -0.00001 0.00000 0.00038 0.00038 2.05032 R23 2.95283 -0.00132 0.00000 -0.01535 -0.01522 2.93761 R24 2.04745 -0.00301 0.00000 -0.01093 -0.01093 2.03652 R25 2.05020 0.00033 0.00000 0.00090 0.00090 2.05110 A1 1.86357 0.00133 0.00000 0.00564 0.00497 1.86854 A2 2.13657 -0.00233 0.00000 -0.01095 -0.01066 2.12591 A3 2.28265 0.00101 0.00000 0.00550 0.00584 2.28850 A4 1.92635 0.00028 0.00000 -0.00310 -0.00385 1.92250 A5 1.86253 0.00059 0.00000 -0.00319 -0.00439 1.85814 A6 2.13895 -0.00207 0.00000 -0.00425 -0.00373 2.13522 A7 2.28114 0.00148 0.00000 0.00796 0.00852 2.28966 A8 1.88563 -0.00023 0.00000 0.00951 0.00873 1.89437 A9 2.10358 -0.00108 0.00000 -0.01261 -0.01213 2.09145 A10 1.67365 -0.00030 0.00000 -0.05287 -0.05083 1.62283 A11 2.19748 0.00100 0.00000 0.00780 0.00819 2.20567 A12 1.88782 0.00036 0.00000 -0.00896 -0.01315 1.87467 A13 1.57042 0.00038 0.00000 0.04167 0.04311 1.61353 A14 1.88507 -0.00202 0.00000 -0.00955 -0.00971 1.87537 A15 2.08390 -0.00042 0.00000 -0.00645 -0.00662 2.07727 A16 1.72194 0.00074 0.00000 0.02101 0.02311 1.74505 A17 2.19548 0.00227 0.00000 0.01992 0.02050 2.21599 A18 1.85949 0.00129 0.00000 0.01539 0.01129 1.87078 A19 1.59621 -0.00153 0.00000 -0.03987 -0.03816 1.55806 A20 2.09109 -0.00156 0.00000 -0.01621 -0.01651 2.07458 A21 2.09232 -0.00067 0.00000 0.00363 0.00370 2.09602 A22 2.07906 0.00210 0.00000 0.01106 0.01117 2.09023 A23 1.65920 -0.00032 0.00000 0.00387 0.00324 1.66243 A24 1.73805 0.00035 0.00000 -0.00560 -0.00418 1.73387 A25 1.67351 0.00048 0.00000 0.00139 0.00009 1.67360 A26 2.09404 -0.00289 0.00000 -0.01878 -0.01884 2.07520 A27 2.09673 0.00171 0.00000 0.00636 0.00624 2.10298 A28 2.01953 0.00102 0.00000 0.01261 0.01298 2.03251 A29 1.65453 -0.00281 0.00000 -0.03421 -0.03512 1.61941 A30 1.71031 0.00015 0.00000 -0.01278 -0.01136 1.69895 A31 1.73211 0.00284 0.00000 0.02814 0.02725 1.75936 A32 2.10247 0.00037 0.00000 0.00131 0.00118 2.10366 A33 2.06983 -0.00019 0.00000 0.01828 0.01811 2.08794 A34 2.02722 -0.00021 0.00000 -0.01083 -0.01061 2.01661 A35 2.07693 -0.00285 0.00000 -0.01010 -0.01126 2.06567 A36 2.08445 0.00108 0.00000 0.00125 0.00148 2.08593 A37 2.09371 0.00182 0.00000 0.00312 0.00363 2.09734 A38 1.92768 0.00130 0.00000 0.01781 0.01868 1.94636 A39 1.86061 -0.00005 0.00000 0.01055 0.01110 1.87171 A40 1.94973 0.00306 0.00000 0.01362 0.01166 1.96140 A41 1.85053 0.00015 0.00000 -0.00606 -0.00680 1.84373 A42 1.95873 -0.00331 0.00000 -0.01524 -0.01564 1.94309 A43 1.91120 -0.00119 0.00000 -0.02103 -0.01984 1.89136 A44 1.97233 -0.00098 0.00000 -0.00068 -0.00252 1.96981 A45 1.93953 0.00098 0.00000 0.01229 0.01279 1.95232 A46 1.82330 0.00211 0.00000 0.02748 0.02806 1.85136 A47 1.95789 -0.00085 0.00000 -0.01781 -0.01774 1.94014 A48 1.89354 -0.00024 0.00000 -0.00649 -0.00558 1.88796 A49 1.86864 -0.00084 0.00000 -0.01288 -0.01354 1.85510 D1 -0.05150 -0.00103 0.00000 -0.04199 -0.04102 -0.09253 D2 3.11722 -0.00137 0.00000 -0.04858 -0.04700 3.07022 D3 0.05313 0.00047 0.00000 -0.01127 -0.01167 0.04146 D4 2.71909 0.00080 0.00000 0.00189 0.00214 2.72123 D5 -1.87772 -0.00065 0.00000 -0.03382 -0.03048 -1.90820 D6 -3.11871 0.00078 0.00000 -0.00429 -0.00529 -3.12400 D7 -0.45275 0.00111 0.00000 0.00888 0.00853 -0.44422 D8 1.23362 -0.00034 0.00000 -0.02683 -0.02409 1.20953 D9 0.03102 0.00106 0.00000 0.07505 0.07379 0.10480 D10 3.14020 0.00118 0.00000 0.09051 0.08872 -3.05426 D11 0.00359 -0.00073 0.00000 -0.08134 -0.08096 -0.07737 D12 -2.70583 -0.00040 0.00000 -0.09394 -0.09388 -2.79971 D13 1.94610 -0.00052 0.00000 -0.10934 -0.11267 1.83342 D14 -3.10197 -0.00078 0.00000 -0.09818 -0.09737 3.08384 D15 0.47179 -0.00044 0.00000 -0.11079 -0.11029 0.36151 D16 -1.15946 -0.00056 0.00000 -0.12619 -0.12908 -1.28855 D17 -0.03435 0.00018 0.00000 0.05611 0.05610 0.02175 D18 -2.66177 0.00088 0.00000 0.05183 0.05134 -2.61043 D19 1.80123 0.00075 0.00000 0.08235 0.08290 1.88413 D20 2.64558 -0.00085 0.00000 0.06319 0.06372 2.70930 D21 0.01816 -0.00016 0.00000 0.05891 0.05896 0.07712 D22 -1.80203 -0.00029 0.00000 0.08943 0.09052 -1.71151 D23 -1.82747 0.00047 0.00000 0.11554 0.11505 -1.71242 D24 1.82830 0.00117 0.00000 0.11127 0.11029 1.93859 D25 0.00811 0.00104 0.00000 0.14179 0.14185 0.14996 D26 -2.95624 -0.00067 0.00000 -0.12440 -0.12382 -3.08006 D27 1.20280 -0.00048 0.00000 -0.11595 -0.11624 1.08656 D28 -0.86157 -0.00100 0.00000 -0.10827 -0.10878 -0.97035 D29 -1.01557 -0.00095 0.00000 -0.13698 -0.13612 -1.15169 D30 -3.13972 -0.00076 0.00000 -0.12853 -0.12854 3.01493 D31 1.07910 -0.00128 0.00000 -0.12086 -0.12109 0.95801 D32 1.22028 0.00038 0.00000 -0.11347 -0.11247 1.10780 D33 -0.90387 0.00058 0.00000 -0.10502 -0.10489 -1.00876 D34 -2.96824 0.00006 0.00000 -0.09734 -0.09744 -3.06568 D35 2.92863 0.00315 0.00000 -0.09356 -0.09366 2.83497 D36 -1.23255 0.00015 0.00000 -0.11319 -0.11320 -1.34575 D37 0.81590 0.00139 0.00000 -0.10094 -0.10061 0.71529 D38 0.97729 0.00469 0.00000 -0.09559 -0.09555 0.88174 D39 3.09929 0.00169 0.00000 -0.11522 -0.11509 2.98420 D40 -1.13545 0.00293 0.00000 -0.10297 -0.10249 -1.23794 D41 -1.25949 0.00252 0.00000 -0.10526 -0.10542 -1.36492 D42 0.86251 -0.00049 0.00000 -0.12489 -0.12496 0.73755 D43 2.91096 0.00075 0.00000 -0.11265 -0.11237 2.79859 D44 -1.15206 -0.00032 0.00000 0.00315 0.00458 -1.14748 D45 -2.96942 0.00015 0.00000 0.01180 0.01192 -2.95751 D46 0.59003 0.00037 0.00000 0.00833 0.00787 0.59790 D47 1.77037 -0.00075 0.00000 -0.00337 -0.00234 1.76803 D48 -0.04699 -0.00028 0.00000 0.00529 0.00499 -0.04200 D49 -2.77072 -0.00006 0.00000 0.00181 0.00094 -2.76978 D50 -0.02228 -0.00024 0.00000 0.02984 0.02949 0.00721 D51 2.86689 0.00023 0.00000 0.00504 0.00437 2.87125 D52 -2.94637 0.00053 0.00000 0.03721 0.03731 -2.90907 D53 -0.05721 0.00100 0.00000 0.01240 0.01219 -0.04502 D54 -0.92599 -0.00100 0.00000 -0.08756 -0.08863 -1.01463 D55 -2.92878 -0.00179 0.00000 -0.09510 -0.09642 -3.02521 D56 1.26722 -0.00206 0.00000 -0.08387 -0.08592 1.18130 D57 -2.65997 -0.00126 0.00000 -0.09422 -0.09376 -2.75372 D58 1.62043 -0.00205 0.00000 -0.10176 -0.10155 1.51888 D59 -0.46675 -0.00232 0.00000 -0.09052 -0.09105 -0.55780 D60 0.88241 -0.00013 0.00000 -0.09037 -0.09043 0.79198 D61 -1.12038 -0.00092 0.00000 -0.09791 -0.09822 -1.21860 D62 3.07563 -0.00119 0.00000 -0.08667 -0.08772 2.98791 D63 1.18307 0.00116 0.00000 0.02175 0.01997 1.20305 D64 -1.70473 0.00081 0.00000 0.04698 0.04560 -1.65913 D65 2.96674 -0.00032 0.00000 -0.01426 -0.01471 2.95203 D66 0.07894 -0.00068 0.00000 0.01097 0.01092 0.08986 D67 -0.61909 -0.00045 0.00000 0.00505 0.00529 -0.61380 D68 2.77629 -0.00080 0.00000 0.03028 0.03092 2.80721 D69 -1.09070 0.00192 0.00000 -0.06111 -0.05931 -1.15000 D70 1.12827 0.00078 0.00000 -0.07560 -0.07483 1.05344 D71 3.13759 0.00141 0.00000 -0.06987 -0.06873 3.06886 D72 0.66637 0.00023 0.00000 -0.07976 -0.07936 0.58701 D73 2.88534 -0.00090 0.00000 -0.09426 -0.09489 2.79045 D74 -1.38853 -0.00028 0.00000 -0.08853 -0.08878 -1.47731 D75 -2.90063 0.00026 0.00000 -0.05863 -0.05781 -2.95844 D76 -0.68166 -0.00088 0.00000 -0.07312 -0.07334 -0.75500 D77 1.32766 -0.00025 0.00000 -0.06739 -0.06723 1.26043 D78 -0.12623 -0.00058 0.00000 0.10720 0.10707 -0.01916 D79 -2.33548 -0.00040 0.00000 0.10581 0.10637 -2.22911 D80 1.88706 0.00131 0.00000 0.13647 0.13658 2.02364 D81 2.04977 0.00098 0.00000 0.12963 0.12877 2.17854 D82 -0.15948 0.00116 0.00000 0.12824 0.12807 -0.03141 D83 -2.22013 0.00286 0.00000 0.15890 0.15828 -2.06185 D84 -2.18332 -0.00163 0.00000 0.09923 0.09902 -2.08429 D85 1.89062 -0.00145 0.00000 0.09784 0.09833 1.98895 D86 -0.17003 0.00025 0.00000 0.12850 0.12854 -0.04149 Item Value Threshold Converged? Maximum Force 0.015723 0.000450 NO RMS Force 0.002396 0.000300 NO Maximum Displacement 0.466317 0.001800 NO RMS Displacement 0.099118 0.001200 NO Predicted change in Energy=-3.946581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.610620 -1.047636 -0.233398 2 8 0 2.120142 0.153624 0.258818 3 6 0 1.521526 1.229544 -0.389242 4 6 0 0.462218 0.662182 -1.253280 5 6 0 0.523453 -0.703880 -1.177254 6 1 0 0.080916 1.231828 -2.065490 7 1 0 0.261935 -1.399309 -1.938579 8 8 0 1.858774 2.355585 -0.198866 9 8 0 2.030983 -2.101796 0.126353 10 6 0 -2.193536 -0.683296 -0.693496 11 6 0 -1.280517 -1.392260 0.030667 12 6 0 -1.170047 1.333508 0.108463 13 6 0 -2.146433 0.731440 -0.655445 14 1 0 -2.792809 -1.176811 -1.435083 15 1 0 -1.202264 -2.451763 -0.127471 16 1 0 -0.989186 2.389094 0.029540 17 1 0 -2.678505 1.298589 -1.395976 18 6 0 -0.779818 -0.866221 1.373626 19 1 0 0.174057 -1.296044 1.636153 20 1 0 -1.474445 -1.210055 2.132873 21 6 0 -0.732318 0.686863 1.420443 22 1 0 0.236526 1.037102 1.736774 23 1 0 -1.438539 1.024615 2.172282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394601 0.000000 3 C 2.284245 1.391376 0.000000 4 C 2.298361 2.300822 1.480066 0.000000 5 C 1.480190 2.312364 2.314140 1.369545 0.000000 6 H 3.300380 3.274656 2.210242 1.062814 2.175263 7 H 2.202332 3.270028 3.301194 2.181626 1.063781 8 O 3.412431 2.264161 1.190776 2.435112 3.478599 9 O 1.190537 2.261065 3.409283 3.464676 2.434380 10 C 3.849160 4.496126 4.189656 3.029307 2.759796 11 C 2.923554 3.742498 3.860262 2.984355 2.277553 12 C 3.676795 3.498582 2.739176 2.229195 2.944820 13 C 4.178358 4.401523 3.711185 2.677174 3.075828 14 H 4.566281 5.364368 5.049536 3.743013 3.359722 15 H 3.145649 4.239769 4.586892 3.706022 2.671187 16 H 4.317318 3.836380 2.797071 2.595077 3.648413 17 H 5.025232 5.203490 4.319554 3.207728 3.782891 18 C 2.886110 3.269961 3.577166 3.283185 2.869122 19 H 2.370789 2.790311 3.506635 3.502357 2.896203 20 H 3.891432 4.277004 4.613952 4.326889 3.899327 21 C 3.351572 3.125739 2.940965 2.928535 3.202992 22 H 3.180541 2.552038 2.491627 3.021908 3.406597 23 H 4.402146 4.133302 3.919871 3.934299 4.249294 6 7 8 9 10 6 H 0.000000 7 H 2.640408 0.000000 8 O 2.812098 4.435733 0.000000 9 O 4.440719 2.808373 4.472546 0.000000 10 C 3.274629 2.844688 5.089270 4.531098 0.000000 11 C 3.623977 2.501428 4.894300 3.388012 1.364055 12 C 2.510243 3.702600 3.211362 4.695553 2.399618 13 C 2.683225 3.462190 4.346032 5.107762 1.416031 14 H 3.802269 3.103945 5.970199 5.153896 1.073610 15 H 4.355606 2.555710 5.699618 3.262022 2.104870 16 H 2.621742 4.448684 2.857300 5.412844 3.378286 17 H 2.840266 4.027315 4.810116 6.004946 2.157902 18 C 4.119489 3.512853 4.451396 3.314051 2.510986 19 H 4.483411 3.577303 4.420403 2.525253 3.377606 20 H 5.099823 4.430300 5.409357 4.136345 2.963600 21 C 3.620782 4.077215 3.481458 4.133657 2.912255 22 H 3.810426 4.409645 2.848998 3.958056 3.843329 23 H 4.506705 5.066182 4.273885 5.098809 3.420477 11 12 13 14 15 11 C 0.000000 12 C 2.729115 0.000000 13 C 2.393880 1.378177 0.000000 14 H 2.117043 3.364163 2.160338 0.000000 15 H 1.074094 3.792753 3.361992 2.421814 0.000000 16 H 3.792560 1.073872 2.134535 4.256038 4.848087 17 H 3.351172 2.130728 1.073846 2.478347 4.225344 18 C 1.526746 2.567435 2.921863 3.469502 2.223892 19 H 2.168554 3.324905 3.840154 4.271885 2.517999 20 H 2.118980 3.265059 3.463479 3.803880 2.593275 21 C 2.560224 1.526776 2.512174 3.984085 3.530985 22 H 3.333769 2.172027 3.390374 4.913142 4.209240 23 H 3.233074 2.104008 2.929694 4.437726 4.174912 16 17 18 19 20 16 H 0.000000 17 H 2.464771 0.000000 18 C 3.528098 3.995261 0.000000 19 H 4.185042 4.905409 1.078678 0.000000 20 H 4.196827 4.493978 1.084982 1.723857 0.000000 21 C 2.213183 3.477653 1.554515 2.190883 2.157917 22 H 2.498980 4.287179 2.188028 2.336150 2.852022 23 H 2.579741 3.787485 2.155696 2.876345 2.235306 21 22 23 21 C 0.000000 22 H 1.077679 0.000000 23 H 1.085397 1.730799 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370567 1.186616 -0.234887 2 8 0 -1.975221 0.085285 0.370404 3 6 0 -1.492689 -1.093895 -0.188725 4 6 0 -0.407275 -0.704698 -1.116625 5 6 0 -0.342190 0.662561 -1.161585 6 1 0 -0.099006 -1.375890 -1.880853 7 1 0 -0.036912 1.261697 -1.985885 8 8 0 -1.926255 -2.162912 0.106520 9 8 0 -1.684552 2.302545 0.036213 10 6 0 2.372521 0.432459 -0.721273 11 6 0 1.545443 1.283449 -0.048665 12 6 0 1.189472 -1.403126 0.273306 13 6 0 2.197896 -0.963086 -0.556644 14 1 0 2.996171 0.801734 -1.513318 15 1 0 1.560076 2.327799 -0.299258 16 1 0 0.911526 -2.440243 0.291590 17 1 0 2.658219 -1.639528 -1.252111 18 6 0 1.031442 0.925221 1.343610 19 1 0 0.127198 1.462870 1.581985 20 1 0 1.772524 1.268077 2.058056 21 6 0 0.844053 -0.606746 1.529297 22 1 0 -0.144732 -0.836735 1.890959 23 1 0 1.534520 -0.941654 2.296876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2034275 0.9037609 0.6885000 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7965254617 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.84D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997467 0.039914 -0.000503 0.058867 Ang= 8.16 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602130439 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000339039 -0.001556316 0.000317266 2 8 0.000479087 0.000652692 0.001349018 3 6 0.001952307 0.000045410 -0.000128044 4 6 -0.001335131 0.003171923 -0.000220714 5 6 0.003765606 -0.002751292 -0.002412114 6 1 0.000702511 0.000647062 -0.000251051 7 1 -0.001980452 0.000590560 0.000290640 8 8 -0.000227517 0.001347441 -0.000226950 9 8 0.001193009 -0.002183800 -0.000262439 10 6 -0.003252007 0.017115732 0.000975560 11 6 0.003633087 -0.002134469 0.006381587 12 6 -0.006277998 -0.003764750 -0.001473705 13 6 0.005953990 -0.011475112 0.003729336 14 1 0.000995061 0.001386047 -0.000712218 15 1 0.001396450 -0.000192573 0.001647966 16 1 -0.001109972 0.000202597 -0.000707182 17 1 -0.000762881 -0.000352396 0.001369925 18 6 -0.000964760 -0.001949995 -0.001484536 19 1 -0.000840641 -0.001508801 -0.001186969 20 1 -0.001716812 -0.000734512 -0.002071080 21 6 -0.002689804 0.001401485 -0.002532588 22 1 0.001223963 0.000881213 -0.001074618 23 1 0.000201942 0.001161851 -0.001317090 ------------------------------------------------------------------- Cartesian Forces: Max 0.017115732 RMS 0.003219989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012994557 RMS 0.001701483 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 31 33 34 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 --- -0.07021 -0.00627 0.00412 0.00563 0.01175 Eigenvalues --- 0.01553 0.01761 0.02034 0.02325 0.02558 Eigenvalues --- 0.02745 0.03124 0.03413 0.03565 0.04505 Eigenvalues --- 0.04671 0.04947 0.05354 0.05401 0.06478 Eigenvalues --- 0.06928 0.07123 0.07435 0.07609 0.08331 Eigenvalues --- 0.08937 0.09139 0.10133 0.10580 0.10958 Eigenvalues --- 0.11803 0.13133 0.14059 0.14448 0.15425 Eigenvalues --- 0.15935 0.20426 0.21550 0.22431 0.24862 Eigenvalues --- 0.24994 0.25652 0.27117 0.29554 0.30539 Eigenvalues --- 0.33707 0.35565 0.35793 0.35825 0.35841 Eigenvalues --- 0.35893 0.36005 0.36038 0.36108 0.36977 Eigenvalues --- 0.37064 0.38127 0.41801 0.44303 0.57850 Eigenvalues --- 0.60622 1.10354 1.118331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 R17 1 0.57671 0.53196 0.19973 -0.17757 -0.17029 D20 D67 D15 D49 D59 1 0.14095 0.12574 -0.12501 -0.11951 0.11934 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07511 -0.00823 -0.00087 -0.07021 2 R2 0.00070 0.00489 -0.00079 -0.00627 3 R3 -0.00006 -0.00815 -0.00222 0.00412 4 R4 0.07332 -0.00618 0.00087 0.00563 5 R5 -0.00271 0.00559 0.00020 0.01175 6 R6 -0.00007 -0.00742 0.00011 0.01553 7 R7 -0.00293 -0.17757 0.00138 0.01761 8 R8 0.00095 -0.00357 -0.00032 0.02034 9 R9 -0.39134 0.57671 0.00004 0.02325 10 R10 0.00090 -0.00447 0.00022 0.02558 11 R11 -0.41040 0.53196 -0.00035 0.02745 12 R12 0.01494 -0.09995 -0.00015 0.03124 13 R13 -0.24571 0.19973 -0.00014 0.03413 14 R14 -0.00012 0.00293 -0.00074 0.03565 15 R15 0.00030 0.00062 0.00057 0.04505 16 R16 -0.02672 -0.00544 -0.00001 0.04671 17 R17 0.01018 -0.17029 0.00006 0.04947 18 R18 0.00031 -0.00224 -0.00044 0.05354 19 R19 -0.02275 0.00160 0.00111 0.05401 20 R20 -0.00014 0.00197 0.00045 0.06478 21 R21 0.00024 0.00251 0.00057 0.06928 22 R22 -0.00019 0.00065 0.00002 0.07123 23 R23 -0.08600 0.01303 0.00006 0.07435 24 R24 0.00029 0.00411 0.00051 0.07609 25 R25 -0.00021 0.00137 -0.00006 0.08331 26 A1 -0.07241 -0.00372 -0.00345 0.08937 27 A2 0.06314 -0.00295 -0.00031 0.09139 28 A3 0.00685 0.00739 0.00215 0.10133 29 A4 0.04847 -0.03260 -0.00145 0.10580 30 A5 -0.07653 -0.00021 0.00090 0.10958 31 A6 0.06530 -0.00690 -0.00282 0.11803 32 A7 0.00928 0.00748 0.00006 0.13133 33 A8 0.04139 0.01825 -0.00049 0.14059 34 A9 -0.14616 0.00926 0.00028 0.14448 35 A10 0.03949 -0.04888 0.00014 0.15425 36 A11 0.06113 0.02817 0.00096 0.15935 37 A12 0.04367 -0.00581 0.00168 0.20426 38 A13 -0.00453 -0.06740 0.00181 0.21550 39 A14 0.03318 0.02423 0.00579 0.22431 40 A15 -0.14355 0.01484 0.00027 0.24862 41 A16 0.05126 -0.07757 -0.00025 0.24994 42 A17 0.06326 0.01951 0.00446 0.25652 43 A18 0.02265 -0.00239 -0.00950 0.27117 44 A19 0.00821 -0.04012 -0.00039 0.29554 45 A20 0.05810 0.00720 0.00379 0.30539 46 A21 -0.00918 0.01065 0.00146 0.33707 47 A22 -0.05151 -0.01818 -0.00221 0.35565 48 A23 0.02148 -0.03973 -0.00208 0.35793 49 A24 0.02978 -0.02150 0.00046 0.35825 50 A25 0.02914 -0.05855 -0.00140 0.35841 51 A26 0.06761 0.01923 0.00034 0.35893 52 A27 -0.13062 0.02698 -0.00095 0.36005 53 A28 0.02909 0.00223 0.00000 0.36038 54 A29 0.01786 -0.03134 -0.00066 0.36108 55 A30 0.04856 -0.01289 0.00209 0.36977 56 A31 0.01870 -0.07937 -0.00107 0.37064 57 A32 0.07083 -0.00074 -0.01134 0.38127 58 A33 -0.13100 0.03893 0.00470 0.41801 59 A34 0.02606 0.01205 -0.00856 0.44303 60 A35 0.05421 0.01379 0.00023 0.57850 61 A36 -0.04808 -0.00957 0.00212 0.60622 62 A37 -0.00904 0.00450 0.00079 1.10354 63 A38 0.01871 0.00724 0.00285 1.11833 64 A39 0.01541 -0.00714 0.000001000.00000 65 A40 0.02176 0.01464 0.000001000.00000 66 A41 -0.00158 -0.00365 0.000001000.00000 67 A42 -0.04410 0.00403 0.000001000.00000 68 A43 -0.01019 -0.01778 0.000001000.00000 69 A44 0.02587 0.02524 0.000001000.00000 70 A45 0.01826 0.00941 0.000001000.00000 71 A46 0.01404 -0.01390 0.000001000.00000 72 A47 -0.04708 0.00012 0.000001000.00000 73 A48 -0.00938 -0.02519 0.000001000.00000 74 A49 -0.00118 0.00050 0.000001000.00000 75 D1 -0.22967 0.05860 0.000001000.00000 76 D2 -0.12335 0.02696 0.000001000.00000 77 D3 0.13707 -0.03986 0.000001000.00000 78 D4 0.07404 0.07457 0.000001000.00000 79 D5 0.08091 -0.01319 0.000001000.00000 80 D6 0.01791 -0.00436 0.000001000.00000 81 D7 -0.04511 0.11006 0.000001000.00000 82 D8 -0.03825 0.02231 0.000001000.00000 83 D9 0.22666 -0.05302 0.000001000.00000 84 D10 0.12228 -0.03342 0.000001000.00000 85 D11 -0.13417 0.02349 0.000001000.00000 86 D12 -0.06217 -0.10322 0.000001000.00000 87 D13 -0.06551 0.00217 0.000001000.00000 88 D14 -0.01763 0.00170 0.000001000.00000 89 D15 0.05437 -0.12501 0.000001000.00000 90 D16 0.05103 -0.01962 0.000001000.00000 91 D17 -0.00036 0.00973 0.000001000.00000 92 D18 0.14145 -0.11509 0.000001000.00000 93 D19 0.08085 -0.06868 0.000001000.00000 94 D20 -0.14209 0.14095 0.000001000.00000 95 D21 -0.00028 0.01614 0.000001000.00000 96 D22 -0.06088 0.06254 0.000001000.00000 97 D23 -0.07709 0.05988 0.000001000.00000 98 D24 0.06473 -0.06494 0.000001000.00000 99 D25 0.00413 -0.01853 0.000001000.00000 100 D26 0.01796 -0.00993 0.000001000.00000 101 D27 -0.06387 -0.00179 0.000001000.00000 102 D28 -0.10958 0.00883 0.000001000.00000 103 D29 0.08346 -0.00886 0.000001000.00000 104 D30 0.00163 -0.00072 0.000001000.00000 105 D31 -0.04408 0.00989 0.000001000.00000 106 D32 0.16203 -0.00962 0.000001000.00000 107 D33 0.08019 -0.00147 0.000001000.00000 108 D34 0.03449 0.00914 0.000001000.00000 109 D35 -0.00792 -0.00508 0.000001000.00000 110 D36 0.07328 0.00069 0.000001000.00000 111 D37 0.11649 -0.01556 0.000001000.00000 112 D38 -0.07202 0.00054 0.000001000.00000 113 D39 0.00919 0.00631 0.000001000.00000 114 D40 0.05240 -0.00993 0.000001000.00000 115 D41 -0.14826 -0.00433 0.000001000.00000 116 D42 -0.06705 0.00144 0.000001000.00000 117 D43 -0.02384 -0.01480 0.000001000.00000 118 D44 0.06096 -0.02747 0.000001000.00000 119 D45 -0.00192 0.01664 0.000001000.00000 120 D46 0.08269 -0.11547 0.000001000.00000 121 D47 0.04141 -0.03150 0.000001000.00000 122 D48 -0.02147 0.01261 0.000001000.00000 123 D49 0.06315 -0.11951 0.000001000.00000 124 D50 0.00221 -0.01107 0.000001000.00000 125 D51 -0.01054 0.02424 0.000001000.00000 126 D52 0.01615 -0.01085 0.000001000.00000 127 D53 0.00340 0.02447 0.000001000.00000 128 D54 -0.02088 0.01945 0.000001000.00000 129 D55 -0.03784 0.02415 0.000001000.00000 130 D56 -0.04790 0.04204 0.000001000.00000 131 D57 -0.03737 0.09675 0.000001000.00000 132 D58 -0.05433 0.10145 0.000001000.00000 133 D59 -0.06439 0.11934 0.000001000.00000 134 D60 0.03525 -0.03597 0.000001000.00000 135 D61 0.01829 -0.03127 0.000001000.00000 136 D62 0.00823 -0.01338 0.000001000.00000 137 D63 -0.07506 0.02191 0.000001000.00000 138 D64 -0.05591 -0.01135 0.000001000.00000 139 D65 0.00371 -0.01236 0.000001000.00000 140 D66 0.02286 -0.04562 0.000001000.00000 141 D67 -0.08229 0.12574 0.000001000.00000 142 D68 -0.06314 0.09248 0.000001000.00000 143 D69 0.06770 -0.02730 0.000001000.00000 144 D70 0.03983 0.00090 0.000001000.00000 145 D71 0.05590 -0.00178 0.000001000.00000 146 D72 0.06243 -0.10154 0.000001000.00000 147 D73 0.03455 -0.07334 0.000001000.00000 148 D74 0.05063 -0.07602 0.000001000.00000 149 D75 -0.00641 0.02647 0.000001000.00000 150 D76 -0.03429 0.05468 0.000001000.00000 151 D77 -0.01821 0.05200 0.000001000.00000 152 D78 0.00088 -0.00636 0.000001000.00000 153 D79 -0.00600 -0.03920 0.000001000.00000 154 D80 0.02727 -0.02490 0.000001000.00000 155 D81 0.00791 0.01792 0.000001000.00000 156 D82 0.00104 -0.01492 0.000001000.00000 157 D83 0.03431 -0.00062 0.000001000.00000 158 D84 -0.02461 0.00519 0.000001000.00000 159 D85 -0.03149 -0.02765 0.000001000.00000 160 D86 0.00178 -0.01335 0.000001000.00000 RFO step: Lambda0=1.070381809D-05 Lambda=-6.41978528D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07137697 RMS(Int)= 0.00305219 Iteration 2 RMS(Cart)= 0.00376104 RMS(Int)= 0.00060674 Iteration 3 RMS(Cart)= 0.00001004 RMS(Int)= 0.00060669 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63541 0.00258 0.00000 0.00120 0.00104 2.63645 R2 2.79715 0.00127 0.00000 0.01466 0.01421 2.81137 R3 2.24979 0.00228 0.00000 0.00248 0.00248 2.25227 R4 2.62932 0.00220 0.00000 0.00360 0.00393 2.63325 R5 2.79692 0.00153 0.00000 0.00140 0.00178 2.79870 R6 2.25024 0.00117 0.00000 0.00070 0.00070 2.25094 R7 2.58807 0.00234 0.00000 0.01763 0.01736 2.60542 R8 2.00843 0.00029 0.00000 0.00111 0.00111 2.00954 R9 4.21257 0.00184 0.00000 0.08292 0.08278 4.29535 R10 2.01025 -0.00011 0.00000 0.00215 0.00215 2.01240 R11 4.30395 0.00159 0.00000 0.03649 0.03650 4.34045 R12 2.57769 0.00449 0.00000 0.02863 0.02857 2.60626 R13 2.67591 -0.01299 0.00000 -0.04578 -0.04521 2.63070 R14 2.02883 -0.00070 0.00000 -0.00243 -0.00243 2.02640 R15 2.02974 0.00005 0.00000 -0.00026 -0.00026 2.02948 R16 2.88513 -0.00727 0.00000 -0.04083 -0.04089 2.84424 R17 2.60438 -0.00728 0.00000 -0.05026 -0.04961 2.55476 R18 2.02932 0.00006 0.00000 -0.00028 -0.00028 2.02905 R19 2.88519 -0.00413 0.00000 -0.01929 -0.01949 2.86570 R20 2.02928 -0.00075 0.00000 -0.00230 -0.00230 2.02698 R21 2.03841 -0.00043 0.00000 -0.00308 -0.00308 2.03533 R22 2.05032 -0.00012 0.00000 0.00087 0.00087 2.05119 R23 2.93761 0.00185 0.00000 0.01852 0.01809 2.95569 R24 2.03652 0.00107 0.00000 0.00044 0.00044 2.03696 R25 2.05110 -0.00068 0.00000 -0.00245 -0.00245 2.04866 A1 1.86854 -0.00113 0.00000 -0.00284 -0.00531 1.86323 A2 2.12591 0.00099 0.00000 -0.00204 -0.00097 2.12494 A3 2.28850 0.00014 0.00000 0.00436 0.00546 2.29396 A4 1.92250 0.00066 0.00000 0.01358 0.01108 1.93357 A5 1.85814 -0.00019 0.00000 0.00101 -0.00056 1.85758 A6 2.13522 0.00092 0.00000 -0.00323 -0.00310 2.13211 A7 2.28966 -0.00073 0.00000 0.00132 0.00150 2.29116 A8 1.89437 -0.00048 0.00000 0.00065 -0.00005 1.89431 A9 2.09145 0.00012 0.00000 0.00639 0.00668 2.09813 A10 1.62283 0.00211 0.00000 0.01542 0.01645 1.63927 A11 2.20567 0.00016 0.00000 0.00605 0.00594 2.21161 A12 1.87467 -0.00078 0.00000 -0.02009 -0.02098 1.85368 A13 1.61353 -0.00060 0.00000 -0.02023 -0.02015 1.59338 A14 1.87537 0.00112 0.00000 -0.00052 -0.00163 1.87374 A15 2.07727 0.00003 0.00000 -0.00446 -0.00449 2.07278 A16 1.74505 0.00039 0.00000 0.01718 0.01781 1.76286 A17 2.21599 -0.00095 0.00000 -0.01380 -0.01360 2.20238 A18 1.87078 -0.00132 0.00000 0.00087 0.00041 1.87119 A19 1.55806 0.00050 0.00000 0.01898 0.01934 1.57739 A20 2.07458 0.00145 0.00000 0.01266 0.01136 2.08594 A21 2.09602 0.00034 0.00000 0.00689 0.00758 2.10361 A22 2.09023 -0.00182 0.00000 -0.02088 -0.02033 2.06990 A23 1.66243 -0.00089 0.00000 -0.00765 -0.00721 1.65522 A24 1.73387 -0.00085 0.00000 -0.01649 -0.01622 1.71764 A25 1.67360 0.00229 0.00000 0.04455 0.04468 1.71827 A26 2.07520 0.00244 0.00000 0.03331 0.03358 2.10879 A27 2.10298 -0.00213 0.00000 -0.03908 -0.03977 2.06321 A28 2.03251 -0.00055 0.00000 -0.00289 -0.00262 2.02988 A29 1.61941 0.00082 0.00000 0.00018 0.00008 1.61949 A30 1.69895 -0.00065 0.00000 -0.01129 -0.01096 1.68799 A31 1.75936 0.00057 0.00000 -0.00097 -0.00128 1.75808 A32 2.10366 0.00023 0.00000 0.00565 0.00586 2.10952 A33 2.08794 -0.00097 0.00000 -0.00508 -0.00561 2.08233 A34 2.01661 0.00042 0.00000 0.00435 0.00463 2.02124 A35 2.06567 0.00235 0.00000 0.01244 0.01183 2.07750 A36 2.08593 -0.00123 0.00000 -0.00793 -0.00758 2.07835 A37 2.09734 -0.00094 0.00000 -0.00721 -0.00702 2.09032 A38 1.94636 -0.00095 0.00000 -0.01123 -0.01098 1.93538 A39 1.87171 -0.00080 0.00000 -0.03241 -0.03154 1.84016 A40 1.96140 -0.00157 0.00000 -0.00213 -0.00437 1.95703 A41 1.84373 0.00023 0.00000 -0.00233 -0.00332 1.84041 A42 1.94309 0.00219 0.00000 0.03600 0.03689 1.97998 A43 1.89136 0.00095 0.00000 0.00988 0.00995 1.90131 A44 1.96981 0.00039 0.00000 0.00553 0.00314 1.97294 A45 1.95232 -0.00051 0.00000 -0.00745 -0.00646 1.94586 A46 1.85136 -0.00150 0.00000 -0.01496 -0.01466 1.83670 A47 1.94014 0.00059 0.00000 0.01695 0.01742 1.95756 A48 1.88796 0.00065 0.00000 0.00973 0.01068 1.89864 A49 1.85510 0.00033 0.00000 -0.01194 -0.01251 1.84259 D1 -0.09253 0.00003 0.00000 0.12596 0.12626 0.03373 D2 3.07022 -0.00024 0.00000 0.14883 0.14931 -3.06366 D3 0.04146 -0.00019 0.00000 -0.10301 -0.10264 -0.06118 D4 2.72123 -0.00007 0.00000 -0.14176 -0.14160 2.57964 D5 -1.90820 0.00074 0.00000 -0.11082 -0.10990 -2.01810 D6 -3.12400 0.00012 0.00000 -0.12893 -0.12892 3.03027 D7 -0.44422 0.00024 0.00000 -0.16768 -0.16787 -0.61210 D8 1.20953 0.00105 0.00000 -0.13674 -0.13618 1.07335 D9 0.10480 0.00017 0.00000 -0.09975 -0.10035 0.00445 D10 -3.05426 0.00000 0.00000 -0.14793 -0.14852 3.08040 D11 -0.07737 -0.00022 0.00000 0.03323 0.03308 -0.04429 D12 -2.79971 0.00019 0.00000 0.00379 0.00372 -2.79599 D13 1.83342 -0.00035 0.00000 0.01763 0.01679 1.85022 D14 3.08384 -0.00005 0.00000 0.08738 0.08741 -3.11193 D15 0.36151 0.00036 0.00000 0.05794 0.05805 0.41956 D16 -1.28855 -0.00018 0.00000 0.07178 0.07113 -1.21742 D17 0.02175 0.00025 0.00000 0.04222 0.04220 0.06395 D18 -2.61043 -0.00029 0.00000 0.08129 0.08136 -2.52907 D19 1.88413 0.00060 0.00000 0.06176 0.06180 1.94593 D20 2.70930 -0.00022 0.00000 0.07407 0.07406 2.78336 D21 0.07712 -0.00076 0.00000 0.11314 0.11322 0.19034 D22 -1.71151 0.00013 0.00000 0.09361 0.09367 -1.61784 D23 -1.71242 -0.00162 0.00000 0.03260 0.03208 -1.68034 D24 1.93859 -0.00216 0.00000 0.07167 0.07124 2.00983 D25 0.14996 -0.00127 0.00000 0.05213 0.05169 0.20165 D26 -3.08006 0.00099 0.00000 -0.04805 -0.04740 -3.12746 D27 1.08656 0.00069 0.00000 -0.05230 -0.05192 1.03464 D28 -0.97035 0.00030 0.00000 -0.05341 -0.05338 -1.02374 D29 -1.15169 0.00109 0.00000 -0.04536 -0.04551 -1.19720 D30 3.01493 0.00079 0.00000 -0.04962 -0.05002 2.96491 D31 0.95801 0.00039 0.00000 -0.05072 -0.05149 0.90653 D32 1.10780 0.00075 0.00000 -0.05397 -0.05352 1.05428 D33 -1.00876 0.00045 0.00000 -0.05822 -0.05804 -1.06680 D34 -3.06568 0.00006 0.00000 -0.05933 -0.05950 -3.12518 D35 2.83497 -0.00137 0.00000 -0.06164 -0.06268 2.77229 D36 -1.34575 0.00076 0.00000 -0.03244 -0.03297 -1.37872 D37 0.71529 0.00058 0.00000 -0.02805 -0.02843 0.68686 D38 0.88174 -0.00233 0.00000 -0.06830 -0.06832 0.81343 D39 2.98420 -0.00021 0.00000 -0.03910 -0.03860 2.94560 D40 -1.23794 -0.00039 0.00000 -0.03470 -0.03406 -1.27200 D41 -1.36492 -0.00120 0.00000 -0.06104 -0.06140 -1.42632 D42 0.73755 0.00093 0.00000 -0.03184 -0.03169 0.70586 D43 2.79859 0.00074 0.00000 -0.02744 -0.02715 2.77143 D44 -1.14748 -0.00090 0.00000 -0.03192 -0.03144 -1.17892 D45 -2.95751 0.00006 0.00000 -0.01582 -0.01555 -2.97306 D46 0.59790 0.00082 0.00000 0.00811 0.00836 0.60626 D47 1.76803 -0.00129 0.00000 -0.04125 -0.04095 1.72707 D48 -0.04200 -0.00033 0.00000 -0.02515 -0.02507 -0.06707 D49 -2.76978 0.00044 0.00000 -0.00122 -0.00115 -2.77093 D50 0.00721 0.00012 0.00000 0.05244 0.05268 0.05989 D51 2.87125 0.00072 0.00000 0.04064 0.04081 2.91206 D52 -2.90907 0.00022 0.00000 0.05809 0.05842 -2.85065 D53 -0.04502 0.00082 0.00000 0.04628 0.04654 0.00152 D54 -1.01463 -0.00051 0.00000 -0.11883 -0.11895 -1.13358 D55 -3.02521 0.00017 0.00000 -0.09126 -0.09191 -3.11712 D56 1.18130 0.00043 0.00000 -0.08133 -0.08180 1.09950 D57 -2.75372 -0.00043 0.00000 -0.12920 -0.12802 -2.88174 D58 1.51888 0.00026 0.00000 -0.10162 -0.10098 1.41790 D59 -0.55780 0.00052 0.00000 -0.09170 -0.09087 -0.64866 D60 0.79198 -0.00038 0.00000 -0.11438 -0.11400 0.67798 D61 -1.21860 0.00031 0.00000 -0.08680 -0.08696 -1.30556 D62 2.98791 0.00057 0.00000 -0.07687 -0.07685 2.91106 D63 1.20305 0.00055 0.00000 -0.02430 -0.02446 1.17858 D64 -1.65913 -0.00001 0.00000 -0.01233 -0.01244 -1.67157 D65 2.95203 0.00033 0.00000 -0.03654 -0.03638 2.91565 D66 0.08986 -0.00023 0.00000 -0.02457 -0.02435 0.06550 D67 -0.61380 -0.00042 0.00000 -0.02229 -0.02195 -0.63575 D68 2.80721 -0.00098 0.00000 -0.01032 -0.00993 2.79728 D69 -1.15000 -0.00101 0.00000 -0.07000 -0.06936 -1.21937 D70 1.05344 -0.00032 0.00000 -0.04870 -0.04851 1.00493 D71 3.06886 -0.00106 0.00000 -0.07544 -0.07479 2.99407 D72 0.58701 0.00003 0.00000 -0.07185 -0.07165 0.51536 D73 2.79045 0.00073 0.00000 -0.05055 -0.05080 2.73965 D74 -1.47731 -0.00002 0.00000 -0.07729 -0.07708 -1.55439 D75 -2.95844 -0.00070 0.00000 -0.05783 -0.05748 -3.01592 D76 -0.75500 -0.00001 0.00000 -0.03653 -0.03663 -0.79163 D77 1.26043 -0.00075 0.00000 -0.06328 -0.06291 1.19752 D78 -0.01916 0.00068 0.00000 0.12524 0.12570 0.10654 D79 -2.22911 0.00057 0.00000 0.11708 0.11751 -2.11160 D80 2.02364 -0.00053 0.00000 0.11628 0.11631 2.13995 D81 2.17854 -0.00008 0.00000 0.13709 0.13719 2.31573 D82 -0.03141 -0.00018 0.00000 0.12892 0.12900 0.09759 D83 -2.06185 -0.00129 0.00000 0.12812 0.12781 -1.93404 D84 -2.08429 0.00199 0.00000 0.16019 0.16082 -1.92347 D85 1.98895 0.00189 0.00000 0.15203 0.15263 2.14157 D86 -0.04149 0.00078 0.00000 0.15123 0.15143 0.10994 Item Value Threshold Converged? Maximum Force 0.012995 0.000450 NO RMS Force 0.001701 0.000300 NO Maximum Displacement 0.324179 0.001800 NO RMS Displacement 0.071545 0.001200 NO Predicted change in Energy=-3.643574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.652618 -1.005489 -0.211886 2 8 0 2.222289 0.220108 0.134280 3 6 0 1.552130 1.270664 -0.489371 4 6 0 0.467010 0.658694 -1.290242 5 6 0 0.554256 -0.712139 -1.171486 6 1 0 0.020564 1.200506 -2.088960 7 1 0 0.334451 -1.424394 -1.932032 8 8 0 1.832239 2.410559 -0.286876 9 8 0 2.023937 -2.028969 0.273002 10 6 0 -2.179978 -0.655469 -0.689093 11 6 0 -1.275315 -1.408025 0.030187 12 6 0 -1.172161 1.316437 0.140505 13 6 0 -2.142443 0.733178 -0.598452 14 1 0 -2.760933 -1.103245 -1.471315 15 1 0 -1.181346 -2.464525 -0.138202 16 1 0 -0.984798 2.371314 0.069677 17 1 0 -2.694165 1.317126 -1.309184 18 6 0 -0.852702 -0.908493 1.385627 19 1 0 0.027492 -1.426015 1.728359 20 1 0 -1.645993 -1.206947 2.063715 21 6 0 -0.712758 0.648887 1.422293 22 1 0 0.281970 0.961395 1.695701 23 1 0 -1.363630 1.039743 2.196164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395150 0.000000 3 C 2.295206 1.393457 0.000000 4 C 2.310417 2.302743 1.481009 0.000000 5 C 1.487712 2.314399 2.322185 1.378731 0.000000 6 H 3.324669 3.278959 2.215695 1.063403 2.187419 7 H 2.207248 3.246223 3.290494 2.183741 1.064918 8 O 3.421589 2.264418 1.191144 2.437134 3.488126 9 O 1.191850 2.262064 3.419268 3.477253 2.445516 10 C 3.878020 4.563391 4.204582 3.015784 2.777040 11 C 2.965371 3.859389 3.929346 3.008414 2.296868 12 C 3.673541 3.567109 2.796534 2.273003 2.969336 13 C 4.192241 4.455448 3.735058 2.700623 3.112795 14 H 4.590768 5.400157 5.020177 3.681961 3.351617 15 H 3.188348 4.343527 4.641858 3.714670 2.674106 16 H 4.293954 3.862288 2.821342 2.624917 3.662902 17 H 5.049072 5.240091 4.324960 3.229074 3.832638 18 C 2.972892 3.506448 3.748008 3.370162 2.925220 19 H 2.565625 3.173002 3.809846 3.694745 3.032524 20 H 4.012453 4.552231 4.783806 4.381144 3.943660 21 C 3.317003 3.233780 3.028330 2.958005 3.191458 22 H 3.063691 2.598534 2.546270 3.006945 3.331008 23 H 4.368001 4.216869 3.970779 3.956193 4.253051 6 7 8 9 10 6 H 0.000000 7 H 2.648255 0.000000 8 O 2.827349 4.433595 0.000000 9 O 4.474582 2.842894 4.478797 0.000000 10 C 3.201040 2.908349 5.065589 4.526040 0.000000 11 C 3.602017 2.538093 4.933457 3.365946 1.379174 12 C 2.531116 3.751992 3.225861 4.628644 2.364813 13 C 2.668072 3.545215 4.325365 5.074210 1.392108 14 H 3.664080 3.145918 5.903130 5.176349 1.072326 15 H 4.322326 2.568528 5.733257 3.260772 2.138559 16 H 2.653536 4.489393 2.839783 5.334446 3.341497 17 H 2.826907 4.132358 4.767498 5.996678 2.130735 18 C 4.157310 3.561228 4.585006 3.281533 2.475913 19 H 4.633637 3.673239 4.694421 2.543111 3.363145 20 H 5.081137 4.464911 5.541636 4.165425 2.857835 21 C 3.629180 4.080029 3.535782 3.997661 2.883059 22 H 3.801206 4.342256 2.904138 3.741765 3.789813 23 H 4.506010 5.098769 4.272962 4.958947 3.444543 11 12 13 14 15 11 C 0.000000 12 C 2.728644 0.000000 13 C 2.394127 1.351922 0.000000 14 H 2.134118 3.313158 2.125293 0.000000 15 H 1.073955 3.791231 3.370585 2.474948 0.000000 16 H 3.790694 1.073726 2.114243 4.195458 4.844294 17 H 3.351641 2.101927 1.072629 2.426714 4.238007 18 C 1.505108 2.569571 2.880118 3.441132 2.202566 19 H 2.140425 3.388435 3.845098 4.256455 2.454352 20 H 2.076793 3.207915 3.331318 3.708137 2.577953 21 C 2.546628 1.516461 2.476794 3.954485 3.513980 22 H 3.288346 2.158514 3.345593 4.853039 4.152279 23 H 3.269682 2.083015 2.917260 4.471605 4.214545 16 17 18 19 20 16 H 0.000000 17 H 2.436084 0.000000 18 C 3.536425 3.950490 0.000000 19 H 4.265638 4.915171 1.077050 0.000000 20 H 4.149375 4.341205 1.085444 1.720758 0.000000 21 C 2.206882 3.439983 1.564085 2.224155 2.174045 22 H 2.497303 4.244203 2.209097 2.401157 2.924754 23 H 2.537429 3.759619 2.171092 2.869499 2.268234 21 22 23 21 C 0.000000 22 H 1.077913 0.000000 23 H 1.084103 1.721802 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345832 1.225535 -0.241467 2 8 0 -2.063097 0.160760 0.304637 3 6 0 -1.584155 -1.056326 -0.176028 4 6 0 -0.469606 -0.733865 -1.096456 5 6 0 -0.355181 0.637398 -1.182738 6 1 0 -0.149503 -1.445267 -1.819136 7 1 0 -0.079440 1.192065 -2.048973 8 8 0 -2.011091 -2.100882 0.205354 9 8 0 -1.540967 2.351830 0.096005 10 6 0 2.366066 0.246151 -0.790702 11 6 0 1.618487 1.220221 -0.162662 12 6 0 1.137016 -1.414181 0.360417 13 6 0 2.137443 -1.093863 -0.490603 14 1 0 2.960110 0.485393 -1.650793 15 1 0 1.665791 2.243555 -0.485044 16 1 0 0.798568 -2.428698 0.455788 17 1 0 2.560530 -1.849416 -1.123589 18 6 0 1.205518 0.989485 1.266172 19 1 0 0.427897 1.675703 1.556771 20 1 0 2.069565 1.261622 1.864129 21 6 0 0.848790 -0.508215 1.541859 22 1 0 -0.163384 -0.627105 1.892950 23 1 0 1.479832 -0.875576 2.343177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2044046 0.8890611 0.6787423 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.8245462572 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999451 0.022134 -0.009565 0.022727 Ang= 3.80 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.599911125 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001974958 0.002754165 0.001946990 2 8 -0.000377317 0.000514610 0.004157898 3 6 -0.004909492 -0.002086626 0.005658039 4 6 0.001847933 -0.007166744 0.001108949 5 6 0.003366146 0.007410735 -0.003950375 6 1 0.001693860 -0.000354424 -0.000405558 7 1 -0.005556804 -0.000796123 0.002605948 8 8 0.002448291 0.001085468 -0.003524742 9 8 0.001069153 -0.000600520 -0.003560979 10 6 0.003099268 -0.014970182 0.003478108 11 6 -0.008357629 0.006079602 -0.010467878 12 6 0.009953459 0.007983521 0.010896511 13 6 -0.008174873 -0.001549640 -0.013070331 14 1 0.000194275 -0.001763920 -0.000173797 15 1 -0.001052744 0.000735966 -0.001413745 16 1 -0.000568460 0.000204555 0.000241704 17 1 -0.001271142 -0.000036397 -0.000419345 18 6 -0.001110147 0.000718994 0.004233233 19 1 0.004455842 0.002964828 -0.000540529 20 1 -0.000541584 0.002173011 0.001008241 21 6 0.003444816 -0.000374660 0.002093052 22 1 0.002888766 -0.001522674 -0.001020454 23 1 -0.000566664 -0.001403546 0.001119058 ------------------------------------------------------------------- Cartesian Forces: Max 0.014970182 RMS 0.004481312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017889689 RMS 0.002443430 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 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 --- -0.07035 -0.00245 0.00346 0.01036 0.01208 Eigenvalues --- 0.01576 0.01755 0.02061 0.02338 0.02573 Eigenvalues --- 0.02786 0.03117 0.03385 0.03593 0.04514 Eigenvalues --- 0.04664 0.04969 0.05336 0.05411 0.06528 Eigenvalues --- 0.06935 0.07090 0.07431 0.07606 0.08370 Eigenvalues --- 0.09027 0.09178 0.10042 0.10512 0.10960 Eigenvalues --- 0.11827 0.13283 0.14018 0.14521 0.15428 Eigenvalues --- 0.15929 0.20426 0.21572 0.22544 0.24819 Eigenvalues --- 0.24939 0.25773 0.27252 0.29579 0.30566 Eigenvalues --- 0.33753 0.35612 0.35819 0.35826 0.35855 Eigenvalues --- 0.35896 0.36006 0.36038 0.36109 0.36995 Eigenvalues --- 0.37068 0.39009 0.41765 0.44293 0.57930 Eigenvalues --- 0.60616 1.10356 1.118351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 R17 1 0.57847 0.53290 0.20024 -0.17717 -0.16954 D20 D67 D15 D49 D59 1 0.14322 0.12592 -0.12420 -0.11794 0.11492 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07720 -0.00818 0.00102 -0.07035 2 R2 0.00073 0.00432 0.00117 -0.00245 3 R3 -0.00002 -0.00809 0.00190 0.00346 4 R4 0.07417 -0.00565 0.00488 0.01036 5 R5 -0.00476 0.00598 0.00214 0.01208 6 R6 -0.00001 -0.00734 -0.00188 0.01576 7 R7 -0.01074 -0.17717 0.00047 0.01755 8 R8 0.00014 -0.00362 -0.00215 0.02061 9 R9 -0.37461 0.57847 -0.00128 0.02338 10 R10 0.00013 -0.00446 -0.00091 0.02573 11 R11 -0.39294 0.53290 0.00127 0.02786 12 R12 0.00836 -0.10016 -0.00081 0.03117 13 R13 -0.25110 0.20024 0.00106 0.03385 14 R14 -0.00001 0.00295 -0.00197 0.03593 15 R15 0.00005 0.00059 -0.00120 0.04514 16 R16 -0.02875 -0.00518 0.00142 0.04664 17 R17 0.00390 -0.16954 -0.00342 0.04969 18 R18 0.00005 -0.00223 0.00136 0.05336 19 R19 -0.02302 0.00009 -0.00042 0.05411 20 R20 -0.00001 0.00199 -0.00271 0.06528 21 R21 0.00005 0.00261 0.00078 0.06935 22 R22 -0.00003 0.00069 0.00062 0.07090 23 R23 -0.08790 0.01195 -0.00079 0.07431 24 R24 0.00004 0.00416 -0.00001 0.07606 25 R25 -0.00002 0.00136 0.00060 0.08370 26 A1 -0.06760 -0.00597 -0.00395 0.09027 27 A2 0.05996 -0.00118 -0.00128 0.09178 28 A3 0.00220 0.00862 -0.00098 0.10042 29 A4 0.06174 -0.03554 0.00310 0.10512 30 A5 -0.07589 -0.00066 -0.00208 0.10960 31 A6 0.06323 -0.00605 0.00189 0.11827 32 A7 0.00497 0.00807 -0.00129 0.13283 33 A8 0.04832 0.01638 -0.00526 0.14018 34 A9 -0.15245 0.00873 0.00070 0.14521 35 A10 0.03208 -0.04790 -0.00069 0.15428 36 A11 0.06814 0.02709 -0.00143 0.15929 37 A12 0.04348 -0.00539 -0.00314 0.20426 38 A13 -0.00723 -0.06903 -0.00361 0.21572 39 A14 0.03758 0.02420 -0.00706 0.22544 40 A15 -0.14995 0.01842 -0.00047 0.24819 41 A16 0.04805 -0.07858 0.00046 0.24939 42 A17 0.06818 0.02041 -0.00798 0.25773 43 A18 0.01977 -0.00111 0.00677 0.27252 44 A19 0.00287 -0.03998 0.00127 0.29579 45 A20 0.06175 0.00728 -0.00110 0.30566 46 A21 -0.01017 0.01062 -0.00675 0.33753 47 A22 -0.05558 -0.01843 0.00422 0.35612 48 A23 0.02221 -0.04182 -0.00280 0.35819 49 A24 0.02523 -0.02149 -0.00062 0.35826 50 A25 0.02482 -0.05766 -0.00334 0.35855 51 A26 0.06972 0.02042 -0.00146 0.35896 52 A27 -0.13240 0.02912 0.00055 0.36006 53 A28 0.03124 0.00191 0.00025 0.36038 54 A29 0.01443 -0.03091 0.00104 0.36109 55 A30 0.04442 -0.01298 -0.00243 0.36995 56 A31 0.01689 -0.08054 0.00115 0.37068 57 A32 0.07541 -0.00143 0.02256 0.39009 58 A33 -0.13335 0.03881 -0.00197 0.41765 59 A34 0.02889 0.01145 0.00301 0.44293 60 A35 0.05732 0.01480 0.00038 0.57930 61 A36 -0.05203 -0.00989 -0.00236 0.60616 62 A37 -0.01007 0.00416 -0.00117 1.10356 63 A38 0.01933 0.00542 -0.00012 1.11835 64 A39 0.01783 -0.00809 0.000001000.00000 65 A40 0.02139 0.01746 0.000001000.00000 66 A41 -0.00128 -0.00303 0.000001000.00000 67 A42 -0.04374 0.00325 0.000001000.00000 68 A43 -0.01123 -0.01809 0.000001000.00000 69 A44 0.02817 0.02370 0.000001000.00000 70 A45 0.02100 0.00938 0.000001000.00000 71 A46 0.01218 -0.01358 0.000001000.00000 72 A47 -0.04912 0.00017 0.000001000.00000 73 A48 -0.01034 -0.02424 0.000001000.00000 74 A49 -0.00076 0.00058 0.000001000.00000 75 D1 -0.24202 0.05795 0.000001000.00000 76 D2 -0.12835 0.02688 0.000001000.00000 77 D3 0.14635 -0.04229 0.000001000.00000 78 D4 0.09976 0.07067 0.000001000.00000 79 D5 0.09191 -0.01650 0.000001000.00000 80 D6 0.01914 -0.00747 0.000001000.00000 81 D7 -0.02744 0.10549 0.000001000.00000 82 D8 -0.03529 0.01832 0.000001000.00000 83 D9 0.23845 -0.05422 0.000001000.00000 84 D10 0.12971 -0.03461 0.000001000.00000 85 D11 -0.14141 0.02534 0.000001000.00000 86 D12 -0.07974 -0.10290 0.000001000.00000 87 D13 -0.07384 0.00456 0.000001000.00000 88 D14 -0.02148 0.00404 0.000001000.00000 89 D15 0.04019 -0.12420 0.000001000.00000 90 D16 0.04609 -0.01674 0.000001000.00000 91 D17 0.00122 0.00983 0.000001000.00000 92 D18 0.13402 -0.11336 0.000001000.00000 93 D19 0.08003 -0.06921 0.000001000.00000 94 D20 -0.12890 0.14322 0.000001000.00000 95 D21 0.00390 0.02003 0.000001000.00000 96 D22 -0.05009 0.06419 0.000001000.00000 97 D23 -0.06858 0.05943 0.000001000.00000 98 D24 0.06422 -0.06376 0.000001000.00000 99 D25 0.01023 -0.01961 0.000001000.00000 100 D26 0.01434 -0.01087 0.000001000.00000 101 D27 -0.07039 -0.00255 0.000001000.00000 102 D28 -0.11680 0.00791 0.000001000.00000 103 D29 0.08415 -0.01065 0.000001000.00000 104 D30 -0.00058 -0.00232 0.000001000.00000 105 D31 -0.04699 0.00814 0.000001000.00000 106 D32 0.16602 -0.01005 0.000001000.00000 107 D33 0.08130 -0.00173 0.000001000.00000 108 D34 0.03488 0.00873 0.000001000.00000 109 D35 -0.00808 -0.00825 0.000001000.00000 110 D36 0.07361 -0.00091 0.000001000.00000 111 D37 0.11856 -0.01858 0.000001000.00000 112 D38 -0.07596 -0.00195 0.000001000.00000 113 D39 0.00573 0.00539 0.000001000.00000 114 D40 0.05068 -0.01227 0.000001000.00000 115 D41 -0.15555 -0.00766 0.000001000.00000 116 D42 -0.07387 -0.00032 0.000001000.00000 117 D43 -0.02892 -0.01798 0.000001000.00000 118 D44 0.06185 -0.02858 0.000001000.00000 119 D45 0.00242 0.01876 0.000001000.00000 120 D46 0.07613 -0.11286 0.000001000.00000 121 D47 0.03495 -0.03366 0.000001000.00000 122 D48 -0.02448 0.01367 0.000001000.00000 123 D49 0.04923 -0.11794 0.000001000.00000 124 D50 0.00183 -0.00970 0.000001000.00000 125 D51 -0.01809 0.02560 0.000001000.00000 126 D52 0.02247 -0.00856 0.000001000.00000 127 D53 0.00255 0.02674 0.000001000.00000 128 D54 -0.01976 0.01782 0.000001000.00000 129 D55 -0.03691 0.02317 0.000001000.00000 130 D56 -0.04571 0.04058 0.000001000.00000 131 D57 -0.02703 0.09216 0.000001000.00000 132 D58 -0.04418 0.09751 0.000001000.00000 133 D59 -0.05297 0.11492 0.000001000.00000 134 D60 0.03133 -0.03779 0.000001000.00000 135 D61 0.01418 -0.03244 0.000001000.00000 136 D62 0.00538 -0.01503 0.000001000.00000 137 D63 -0.07265 0.02142 0.000001000.00000 138 D64 -0.04563 -0.01178 0.000001000.00000 139 D65 -0.00033 -0.01302 0.000001000.00000 140 D66 0.02669 -0.04622 0.000001000.00000 141 D67 -0.07550 0.12592 0.000001000.00000 142 D68 -0.04848 0.09273 0.000001000.00000 143 D69 0.06688 -0.02885 0.000001000.00000 144 D70 0.04069 -0.00129 0.000001000.00000 145 D71 0.05646 -0.00367 0.000001000.00000 146 D72 0.05607 -0.10266 0.000001000.00000 147 D73 0.02988 -0.07510 0.000001000.00000 148 D74 0.04564 -0.07748 0.000001000.00000 149 D75 -0.00223 0.02607 0.000001000.00000 150 D76 -0.02842 0.05363 0.000001000.00000 151 D77 -0.01265 0.05125 0.000001000.00000 152 D78 0.00268 -0.00257 0.000001000.00000 153 D79 -0.00818 -0.03527 0.000001000.00000 154 D80 0.02777 -0.02097 0.000001000.00000 155 D81 0.01092 0.02223 0.000001000.00000 156 D82 0.00006 -0.01047 0.000001000.00000 157 D83 0.03602 0.00384 0.000001000.00000 158 D84 -0.02469 0.00844 0.000001000.00000 159 D85 -0.03556 -0.02426 0.000001000.00000 160 D86 0.00040 -0.00996 0.000001000.00000 RFO step: Lambda0=1.479747786D-05 Lambda=-6.32222972D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08098493 RMS(Int)= 0.00391841 Iteration 2 RMS(Cart)= 0.00490242 RMS(Int)= 0.00080512 Iteration 3 RMS(Cart)= 0.00001312 RMS(Int)= 0.00080505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63645 -0.00005 0.00000 0.00437 0.00401 2.64046 R2 2.81137 -0.00029 0.00000 -0.00426 -0.00422 2.80714 R3 2.25227 -0.00060 0.00000 -0.00003 -0.00003 2.25224 R4 2.63325 -0.00047 0.00000 0.00267 0.00241 2.63566 R5 2.79870 0.00005 0.00000 -0.00164 -0.00143 2.79727 R6 2.25094 0.00102 0.00000 0.00095 0.00095 2.25188 R7 2.60542 -0.00765 0.00000 -0.03179 -0.03175 2.57368 R8 2.00954 -0.00059 0.00000 -0.00128 -0.00128 2.00826 R9 4.29535 -0.00169 0.00000 -0.02597 -0.02643 4.26893 R10 2.01240 -0.00018 0.00000 -0.00242 -0.00242 2.00998 R11 4.34045 -0.00198 0.00000 -0.02436 -0.02415 4.31630 R12 2.60626 -0.00925 0.00000 -0.03210 -0.03164 2.57462 R13 2.63070 0.00690 0.00000 0.01904 0.01923 2.64993 R14 2.02640 0.00076 0.00000 0.00216 0.00216 2.02856 R15 2.02948 -0.00059 0.00000 -0.00170 -0.00170 2.02778 R16 2.84424 0.00767 0.00000 0.02745 0.02791 2.87216 R17 2.55476 0.01789 0.00000 0.07544 0.07514 2.62990 R18 2.02905 0.00009 0.00000 0.00143 0.00143 2.03048 R19 2.86570 0.00149 0.00000 0.00731 0.00697 2.87267 R20 2.02698 0.00091 0.00000 0.00208 0.00208 2.02906 R21 2.03533 0.00204 0.00000 0.01098 0.01098 2.04631 R22 2.05119 0.00043 0.00000 0.00160 0.00160 2.05279 R23 2.95569 -0.00338 0.00000 -0.01238 -0.01217 2.94352 R24 2.03696 0.00197 0.00000 0.00522 0.00522 2.04219 R25 2.04866 0.00063 0.00000 0.00050 0.00050 2.04916 A1 1.86323 0.00209 0.00000 0.00522 0.00500 1.86823 A2 2.12494 0.00051 0.00000 0.00542 0.00541 2.13034 A3 2.29396 -0.00258 0.00000 -0.00965 -0.00965 2.28431 A4 1.93357 -0.00335 0.00000 -0.01339 -0.01397 1.91961 A5 1.85758 0.00043 0.00000 0.00092 0.00025 1.85783 A6 2.13211 0.00044 0.00000 0.00690 0.00616 2.13827 A7 2.29116 -0.00076 0.00000 -0.00335 -0.00409 2.28707 A8 1.89431 0.00181 0.00000 0.00521 0.00457 1.89888 A9 2.09813 0.00001 0.00000 -0.00596 -0.00598 2.09215 A10 1.63927 -0.00313 0.00000 -0.03173 -0.03086 1.60841 A11 2.21161 -0.00164 0.00000 -0.01270 -0.01254 2.19908 A12 1.85368 0.00038 0.00000 -0.01743 -0.01901 1.83467 A13 1.59338 0.00193 0.00000 0.07148 0.07218 1.66556 A14 1.87374 -0.00091 0.00000 0.00082 0.00056 1.87430 A15 2.07278 0.00093 0.00000 0.02508 0.02363 2.09641 A16 1.76286 -0.00078 0.00000 -0.01154 -0.01120 1.75166 A17 2.20238 0.00061 0.00000 0.00739 0.00708 2.20946 A18 1.87119 0.00212 0.00000 0.01834 0.01751 1.88870 A19 1.57739 -0.00231 0.00000 -0.06261 -0.06174 1.51565 A20 2.08594 -0.00073 0.00000 -0.01673 -0.01733 2.06861 A21 2.10361 -0.00130 0.00000 0.00156 0.00183 2.10544 A22 2.06990 0.00192 0.00000 0.01667 0.01709 2.08699 A23 1.65522 0.00328 0.00000 0.02326 0.02400 1.67922 A24 1.71764 0.00114 0.00000 0.00169 0.00192 1.71956 A25 1.71827 -0.00579 0.00000 -0.01621 -0.01708 1.70119 A26 2.10879 -0.00375 0.00000 -0.01654 -0.01654 2.09225 A27 2.06321 0.00371 0.00000 0.00469 0.00370 2.06691 A28 2.02988 0.00055 0.00000 0.00771 0.00868 2.03857 A29 1.61949 -0.00008 0.00000 -0.00384 -0.00275 1.61674 A30 1.68799 0.00113 0.00000 0.02144 0.02161 1.70961 A31 1.75808 -0.00290 0.00000 -0.05426 -0.05528 1.70280 A32 2.10952 0.00036 0.00000 -0.00490 -0.00481 2.10471 A33 2.08233 0.00076 0.00000 0.02565 0.02374 2.10607 A34 2.02124 -0.00039 0.00000 -0.00649 -0.00534 2.01590 A35 2.07750 -0.00294 0.00000 -0.00022 -0.00169 2.07581 A36 2.07835 0.00077 0.00000 0.00326 0.00372 2.08207 A37 2.09032 0.00227 0.00000 0.00741 0.00775 2.09807 A38 1.93538 0.00083 0.00000 -0.00120 -0.00003 1.93535 A39 1.84016 0.00029 0.00000 0.00419 0.00498 1.84514 A40 1.95703 0.00234 0.00000 0.00292 -0.00127 1.95576 A41 1.84041 0.00174 0.00000 0.04424 0.04363 1.88404 A42 1.97998 -0.00364 0.00000 -0.03902 -0.03823 1.94175 A43 1.90131 -0.00138 0.00000 -0.00533 -0.00384 1.89747 A44 1.97294 -0.00137 0.00000 -0.01165 -0.01607 1.95688 A45 1.94586 0.00002 0.00000 -0.00110 -0.00025 1.94562 A46 1.83670 0.00222 0.00000 0.02397 0.02543 1.86213 A47 1.95756 0.00033 0.00000 -0.01503 -0.01408 1.94347 A48 1.89864 -0.00160 0.00000 -0.00578 -0.00419 1.89446 A49 1.84259 0.00060 0.00000 0.01400 0.01321 1.85580 D1 0.03373 -0.00112 0.00000 -0.04792 -0.04743 -0.01370 D2 -3.06366 -0.00152 0.00000 -0.06828 -0.06768 -3.13133 D3 -0.06118 0.00108 0.00000 0.00816 0.00816 -0.05302 D4 2.57964 0.00230 0.00000 0.06589 0.06673 2.64637 D5 -2.01810 -0.00062 0.00000 -0.00749 -0.00661 -2.02471 D6 3.03027 0.00167 0.00000 0.03184 0.03145 3.06172 D7 -0.61210 0.00288 0.00000 0.08958 0.09002 -0.52208 D8 1.07335 -0.00004 0.00000 0.01619 0.01668 1.09003 D9 0.00445 0.00062 0.00000 0.06610 0.06524 0.06969 D10 3.08040 0.00205 0.00000 0.12879 0.12817 -3.07461 D11 -0.04429 0.00003 0.00000 -0.06012 -0.06009 -0.10438 D12 -2.79599 0.00000 0.00000 -0.02599 -0.02611 -2.82210 D13 1.85022 -0.00041 0.00000 -0.08977 -0.09112 1.75910 D14 -3.11193 -0.00164 0.00000 -0.13133 -0.13100 3.04025 D15 0.41956 -0.00168 0.00000 -0.09720 -0.09703 0.32253 D16 -1.21742 -0.00208 0.00000 -0.16097 -0.16203 -1.37945 D17 0.06395 -0.00076 0.00000 0.03137 0.03127 0.09522 D18 -2.52907 -0.00215 0.00000 -0.03820 -0.03813 -2.56720 D19 1.94593 -0.00112 0.00000 0.02651 0.02634 1.97227 D20 2.78336 -0.00017 0.00000 -0.00324 -0.00307 2.78029 D21 0.19034 -0.00156 0.00000 -0.07281 -0.07247 0.11787 D22 -1.61784 -0.00053 0.00000 -0.00810 -0.00800 -1.62584 D23 -1.68034 0.00194 0.00000 0.07164 0.07125 -1.60908 D24 2.00983 0.00055 0.00000 0.00207 0.00185 2.01168 D25 0.20165 0.00158 0.00000 0.06678 0.06632 0.26797 D26 -3.12746 0.00051 0.00000 -0.03183 -0.03201 3.12371 D27 1.03464 0.00001 0.00000 -0.02898 -0.02953 1.00511 D28 -1.02374 0.00078 0.00000 -0.01546 -0.01668 -1.04042 D29 -1.19720 0.00144 0.00000 -0.04017 -0.04010 -1.23730 D30 2.96491 0.00094 0.00000 -0.03732 -0.03762 2.92729 D31 0.90653 0.00171 0.00000 -0.02380 -0.02477 0.88176 D32 1.05428 0.00054 0.00000 -0.03037 -0.02986 1.02442 D33 -1.06680 0.00004 0.00000 -0.02752 -0.02738 -1.09418 D34 -3.12518 0.00081 0.00000 -0.01400 -0.01453 -3.13971 D35 2.77229 0.00255 0.00000 -0.03696 -0.03754 2.73476 D36 -1.37872 -0.00034 0.00000 -0.04835 -0.04856 -1.42727 D37 0.68686 -0.00092 0.00000 -0.04392 -0.04326 0.64360 D38 0.81343 0.00316 0.00000 -0.03925 -0.03928 0.77414 D39 2.94560 0.00027 0.00000 -0.05064 -0.05030 2.89530 D40 -1.27200 -0.00031 0.00000 -0.04622 -0.04501 -1.31702 D41 -1.42632 0.00289 0.00000 -0.02681 -0.02685 -1.45317 D42 0.70586 0.00000 0.00000 -0.03820 -0.03787 0.66798 D43 2.77143 -0.00058 0.00000 -0.03377 -0.03258 2.73885 D44 -1.17892 0.00259 0.00000 0.01877 0.01835 -1.16057 D45 -2.97306 0.00001 0.00000 0.00577 0.00502 -2.96805 D46 0.60626 -0.00147 0.00000 0.01423 0.01313 0.61939 D47 1.72707 0.00229 0.00000 0.02833 0.02846 1.75553 D48 -0.06707 -0.00030 0.00000 0.01532 0.01512 -0.05195 D49 -2.77093 -0.00178 0.00000 0.02379 0.02323 -2.74770 D50 0.05989 -0.00092 0.00000 0.01445 0.01452 0.07442 D51 2.91206 -0.00018 0.00000 0.05551 0.05596 2.96802 D52 -2.85065 -0.00019 0.00000 0.00700 0.00652 -2.84412 D53 0.00152 0.00054 0.00000 0.04806 0.04797 0.04949 D54 -1.13358 0.00269 0.00000 -0.05666 -0.05646 -1.19004 D55 -3.11712 0.00011 0.00000 -0.11005 -0.11052 3.05554 D56 1.09950 0.00034 0.00000 -0.10775 -0.10826 0.99124 D57 -2.88174 0.00128 0.00000 -0.07557 -0.07544 -2.95718 D58 1.41790 -0.00130 0.00000 -0.12895 -0.12949 1.28841 D59 -0.64866 -0.00107 0.00000 -0.12665 -0.12723 -0.77590 D60 0.67798 0.00099 0.00000 -0.06145 -0.06132 0.61666 D61 -1.30556 -0.00159 0.00000 -0.11483 -0.11538 -1.42094 D62 2.91106 -0.00136 0.00000 -0.11254 -0.11312 2.79793 D63 1.17858 -0.00121 0.00000 -0.00785 -0.00803 1.17055 D64 -1.67157 -0.00168 0.00000 -0.04849 -0.04916 -1.72073 D65 2.91565 0.00012 0.00000 0.01424 0.01491 2.93056 D66 0.06550 -0.00035 0.00000 -0.02640 -0.02622 0.03928 D67 -0.63575 0.00207 0.00000 0.05263 0.05406 -0.58169 D68 2.79728 0.00160 0.00000 0.01199 0.01293 2.81021 D69 -1.21937 -0.00069 0.00000 -0.12516 -0.12392 -1.34329 D70 1.00493 -0.00135 0.00000 -0.15614 -0.15589 0.84904 D71 2.99407 0.00058 0.00000 -0.12700 -0.12597 2.86810 D72 0.51536 -0.00232 0.00000 -0.15497 -0.15485 0.36051 D73 2.73965 -0.00298 0.00000 -0.18595 -0.18682 2.55283 D74 -1.55439 -0.00104 0.00000 -0.15680 -0.15690 -1.71129 D75 -3.01592 -0.00031 0.00000 -0.11859 -0.11792 -3.13384 D76 -0.79163 -0.00097 0.00000 -0.14957 -0.14988 -0.94151 D77 1.19752 0.00097 0.00000 -0.12043 -0.11997 1.07755 D78 0.10654 -0.00072 0.00000 0.16638 0.16564 0.27218 D79 -2.11160 0.00012 0.00000 0.19023 0.19028 -1.92132 D80 2.13995 0.00019 0.00000 0.18542 0.18484 2.32480 D81 2.31573 -0.00063 0.00000 0.13489 0.13419 2.44992 D82 0.09759 0.00021 0.00000 0.15873 0.15883 0.25642 D83 -1.93404 0.00028 0.00000 0.15392 0.15340 -1.78065 D84 -1.92347 -0.00158 0.00000 0.16286 0.16266 -1.76081 D85 2.14157 -0.00074 0.00000 0.18671 0.18730 2.32887 D86 0.10994 -0.00067 0.00000 0.18190 0.18187 0.29181 Item Value Threshold Converged? Maximum Force 0.017890 0.000450 NO RMS Force 0.002443 0.000300 NO Maximum Displacement 0.461200 0.001800 NO RMS Displacement 0.080854 0.001200 NO Predicted change in Energy=-5.088033D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.607665 -0.936179 -0.114828 2 8 0 2.136211 0.305514 0.247397 3 6 0 1.512783 1.319409 -0.479673 4 6 0 0.456622 0.667832 -1.286591 5 6 0 0.558678 -0.681828 -1.135403 6 1 0 0.044323 1.172949 -2.125789 7 1 0 0.336272 -1.420499 -1.867675 8 8 0 1.839666 2.462213 -0.395026 9 8 0 1.980521 -1.952323 0.384067 10 6 0 -2.194024 -0.682528 -0.723822 11 6 0 -1.291217 -1.416658 -0.015151 12 6 0 -1.158716 1.302245 0.159565 13 6 0 -2.162679 0.714282 -0.604074 14 1 0 -2.770987 -1.134242 -1.508298 15 1 0 -1.187212 -2.467078 -0.208156 16 1 0 -0.988827 2.362337 0.116518 17 1 0 -2.753928 1.312213 -1.271758 18 6 0 -0.890402 -0.931064 1.368171 19 1 0 -0.042665 -1.490774 1.743209 20 1 0 -1.740544 -1.140186 2.011254 21 6 0 -0.610609 0.601062 1.391953 22 1 0 0.441377 0.806861 1.529197 23 1 0 -1.119574 1.031345 2.247325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397272 0.000000 3 C 2.286873 1.394731 0.000000 4 C 2.295818 2.303349 1.480252 0.000000 5 C 1.485477 2.318533 2.311979 1.361931 0.000000 6 H 3.307025 3.280312 2.210774 1.062725 2.164629 7 H 2.218891 3.269928 3.289045 2.171006 1.063635 8 O 3.417806 2.269801 1.191646 2.434646 3.474778 9 O 1.191834 2.267322 3.416000 3.461009 2.438152 10 C 3.858504 4.546475 4.219926 3.027558 2.783302 11 C 2.940121 3.844746 3.945156 3.002765 2.284086 12 C 3.569131 3.443506 2.746967 2.259018 2.926249 13 C 4.144741 4.401426 3.727020 2.707162 3.104387 14 H 4.599301 5.407028 5.042733 3.703253 3.380886 15 H 3.188056 4.352004 4.658452 3.700388 2.663651 16 H 4.204223 3.743463 2.775103 2.632372 3.637172 17 H 5.041552 5.218691 4.339617 3.274611 3.868869 18 C 2.905108 3.456249 3.775507 3.379158 2.903418 19 H 2.546266 3.195561 3.906117 3.753473 3.049987 20 H 3.971442 4.497830 4.778960 4.355715 3.924024 21 C 3.090993 2.990381 2.920239 2.884101 3.066034 22 H 2.664814 2.183306 2.333704 2.819260 3.054513 23 H 4.109592 3.889303 3.801157 3.886528 4.146606 6 7 8 9 10 6 H 0.000000 7 H 2.622561 0.000000 8 O 2.807311 4.416371 0.000000 9 O 4.451468 2.838439 4.484970 0.000000 10 C 3.227771 2.873222 5.125247 4.501847 0.000000 11 C 3.597850 2.465884 4.999237 3.339249 1.362433 12 C 2.585898 3.709181 3.262421 4.527408 2.406566 13 C 2.719716 3.521184 4.372383 5.025268 1.402284 14 H 3.691937 3.141043 5.952477 5.179491 1.073468 15 H 4.294623 2.484016 5.787471 3.263470 2.112865 16 H 2.740435 4.472444 2.876113 5.244512 3.380809 17 H 2.928989 4.167993 4.815834 5.984477 2.143063 18 C 4.184297 3.494993 4.698560 3.202130 2.477425 19 H 4.698099 3.631394 4.872507 2.480641 3.371624 20 H 5.064728 4.408836 5.620086 4.141695 2.809935 21 C 3.623603 3.950755 3.558233 3.774860 2.937909 22 H 3.694671 4.063363 2.897936 3.360564 3.773555 23 H 4.527564 5.006421 4.217404 4.688774 3.594373 11 12 13 14 15 11 C 0.000000 12 C 2.727731 0.000000 13 C 2.376380 1.391685 0.000000 14 H 2.121076 3.364172 2.145857 0.000000 15 H 1.073057 3.787325 3.351020 2.444414 0.000000 16 H 3.793359 1.074481 2.147851 4.247609 4.844380 17 H 3.341455 2.143243 1.073731 2.457923 4.227161 18 C 1.519880 2.553506 2.866288 3.442667 2.220866 19 H 2.157824 3.399184 3.855706 4.259478 2.463937 20 H 2.093955 3.119735 3.233758 3.667300 2.644353 21 C 2.552324 1.520151 2.530981 4.011230 3.508034 22 H 3.214177 2.163699 3.367570 4.828410 4.048380 23 H 3.337810 2.105625 3.052716 4.639142 4.274685 16 17 18 19 20 16 H 0.000000 17 H 2.479042 0.000000 18 C 3.524601 3.933733 0.000000 19 H 4.288101 4.929271 1.082861 0.000000 20 H 4.052502 4.221301 1.086291 1.754296 0.000000 21 C 2.207232 3.492121 1.557646 2.195841 2.166156 22 H 2.541781 4.279101 2.195439 2.357801 2.963808 23 H 2.515745 3.890237 2.162517 2.788360 2.270877 21 22 23 21 C 0.000000 22 H 1.080678 0.000000 23 H 1.084366 1.732821 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193671 1.286671 -0.267080 2 8 0 -1.988219 0.306539 0.333258 3 6 0 -1.651808 -0.951562 -0.166026 4 6 0 -0.502362 -0.747605 -1.076148 5 6 0 -0.274724 0.589175 -1.202856 6 1 0 -0.254127 -1.493985 -1.790768 7 1 0 0.089042 1.091304 -2.067067 8 8 0 -2.237631 -1.941630 0.144774 9 8 0 -1.294998 2.441127 0.011189 10 6 0 2.412739 0.009801 -0.768535 11 6 0 1.737943 1.065678 -0.233750 12 6 0 0.969386 -1.450357 0.486945 13 6 0 2.054683 -1.285640 -0.368501 14 1 0 3.050409 0.143646 -1.621646 15 1 0 1.879482 2.050020 -0.636849 16 1 0 0.550767 -2.425087 0.657737 17 1 0 2.461031 -2.129022 -0.894321 18 6 0 1.285879 0.976724 1.214614 19 1 0 0.610408 1.787124 1.458700 20 1 0 2.185110 1.099149 1.811627 21 6 0 0.650869 -0.406637 1.545271 22 1 0 -0.413899 -0.321714 1.709353 23 1 0 1.074953 -0.767191 2.475864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215313 0.8997847 0.6863485 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.6678229674 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998737 0.022917 0.012203 0.043007 Ang= 5.76 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.600192778 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033101 -0.004068194 -0.002326305 2 8 0.001282794 -0.000029240 0.000100981 3 6 0.002709115 0.002312475 -0.004047641 4 6 -0.000245505 0.006893026 -0.000503507 5 6 0.003937513 -0.007238456 0.000482501 6 1 -0.000358287 0.001668319 0.000478958 7 1 -0.001180510 -0.000730783 0.001380683 8 8 -0.000372840 -0.001264587 0.000827969 9 8 0.002169550 0.000437057 -0.001225283 10 6 -0.000669974 0.006479586 -0.001268150 11 6 0.001319376 -0.003905113 0.004311570 12 6 -0.014206994 -0.007654654 -0.011393785 13 6 0.011672525 0.006575680 0.010034230 14 1 0.000250753 0.000703760 -0.000130258 15 1 0.000073023 -0.000607197 0.000861591 16 1 -0.002167126 -0.000122352 -0.001021656 17 1 0.001699122 0.000814070 0.000363934 18 6 0.001888233 -0.000455490 -0.000317517 19 1 -0.003089072 0.001601195 -0.000369394 20 1 0.002008221 -0.000423163 0.000524488 21 6 -0.000405590 0.000038977 0.001112035 22 1 -0.005727201 -0.000797763 0.002216063 23 1 -0.000554026 -0.000227153 -0.000091507 ------------------------------------------------------------------- Cartesian Forces: Max 0.014206994 RMS 0.003818991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019205080 RMS 0.002482906 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 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 --- -0.07036 0.00029 0.00315 0.00976 0.01187 Eigenvalues --- 0.01572 0.01754 0.02069 0.02343 0.02542 Eigenvalues --- 0.02783 0.03125 0.03538 0.03650 0.04557 Eigenvalues --- 0.04702 0.05018 0.05372 0.05477 0.06506 Eigenvalues --- 0.06932 0.07120 0.07344 0.07657 0.08227 Eigenvalues --- 0.08947 0.09121 0.10073 0.10576 0.11165 Eigenvalues --- 0.11780 0.13112 0.14329 0.14598 0.15483 Eigenvalues --- 0.15979 0.20388 0.21533 0.22881 0.24664 Eigenvalues --- 0.24997 0.26039 0.27198 0.29569 0.30555 Eigenvalues --- 0.33853 0.35654 0.35826 0.35832 0.35877 Eigenvalues --- 0.35916 0.36006 0.36041 0.36129 0.37004 Eigenvalues --- 0.37069 0.39663 0.41786 0.44259 0.57866 Eigenvalues --- 0.60623 1.10357 1.118341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 R17 1 0.57660 0.53119 0.20024 -0.17787 -0.16665 D20 D67 D15 D49 D18 1 0.14190 0.13030 -0.12961 -0.11523 -0.11481 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07851 -0.00828 0.00310 -0.07036 2 R2 0.00196 0.00420 -0.00118 0.00029 3 R3 -0.00005 -0.00810 -0.00197 0.00315 4 R4 0.07367 -0.00572 -0.00151 0.00976 5 R5 -0.00610 0.00620 -0.00111 0.01187 6 R6 -0.00004 -0.00736 0.00112 0.01572 7 R7 -0.00980 -0.17787 0.00007 0.01754 8 R8 0.00035 -0.00359 0.00039 0.02069 9 R9 -0.37819 0.57660 0.00086 0.02343 10 R10 0.00033 -0.00452 0.00061 0.02542 11 R11 -0.39817 0.53119 -0.00057 0.02783 12 R12 0.00942 -0.10162 -0.00042 0.03125 13 R13 -0.25001 0.20024 -0.00151 0.03538 14 R14 -0.00004 0.00298 0.00034 0.03650 15 R15 0.00013 0.00052 0.00186 0.04557 16 R16 -0.03163 -0.00292 -0.00029 0.04702 17 R17 0.00582 -0.16665 0.00107 0.05018 18 R18 0.00010 -0.00218 -0.00141 0.05372 19 R19 -0.01967 -0.00137 0.00084 0.05477 20 R20 -0.00005 0.00202 -0.00266 0.06506 21 R21 0.00001 0.00297 -0.00092 0.06932 22 R22 -0.00009 0.00074 -0.00089 0.07120 23 R23 -0.08893 0.01264 -0.00051 0.07344 24 R24 0.00005 0.00414 0.00069 0.07657 25 R25 -0.00006 0.00134 0.00071 0.08227 26 A1 -0.06916 -0.00510 0.00041 0.08947 27 A2 0.06169 -0.00196 0.00015 0.09121 28 A3 0.00458 0.00788 0.00526 0.10073 29 A4 0.05478 -0.03464 -0.00140 0.10576 30 A5 -0.07903 0.00035 0.00513 0.11165 31 A6 0.06775 -0.00713 0.00031 0.11780 32 A7 0.01097 0.00685 0.00108 0.13112 33 A8 0.04744 0.01664 0.01054 0.14329 34 A9 -0.15100 0.00996 0.00196 0.14598 35 A10 0.03396 -0.04712 0.00125 0.15483 36 A11 0.06350 0.02899 -0.00014 0.15979 37 A12 0.04571 -0.00662 -0.00209 0.20388 38 A13 -0.00657 -0.06712 0.00041 0.21533 39 A14 0.03485 0.02418 0.01120 0.22881 40 A15 -0.14609 0.01495 0.00068 0.24664 41 A16 0.05006 -0.08087 -0.00031 0.24997 42 A17 0.07016 0.01745 0.01025 0.26039 43 A18 0.02005 -0.00049 0.00230 0.27198 44 A19 0.00208 -0.03996 0.00005 0.29569 45 A20 0.05990 0.00639 -0.00057 0.30555 46 A21 -0.00992 0.01085 0.00755 0.33853 47 A22 -0.05385 -0.01772 -0.00412 0.35654 48 A23 0.02129 -0.04273 -0.00003 0.35826 49 A24 0.02679 -0.02212 0.00187 0.35832 50 A25 0.02496 -0.05508 0.00257 0.35877 51 A26 0.06790 0.02098 0.00432 0.35916 52 A27 -0.13085 0.02943 0.00078 0.36006 53 A28 0.03032 0.00182 -0.00153 0.36041 54 A29 0.01018 -0.02830 -0.00426 0.36129 55 A30 0.04576 -0.01182 0.00215 0.37004 56 A31 0.01967 -0.08371 -0.00055 0.37069 57 A32 0.07562 -0.00283 -0.01897 0.39663 58 A33 -0.13149 0.03453 -0.00225 0.41786 59 A34 0.02841 0.01237 -0.00338 0.44259 60 A35 0.05723 0.01562 -0.00025 0.57866 61 A36 -0.05187 -0.01081 0.00495 0.60623 62 A37 -0.00909 0.00350 0.00077 1.10357 63 A38 0.01794 0.00490 -0.00044 1.11834 64 A39 0.02087 -0.00870 0.000001000.00000 65 A40 0.01789 0.02123 0.000001000.00000 66 A41 -0.00270 -0.00144 0.000001000.00000 67 A42 -0.04123 0.00198 0.000001000.00000 68 A43 -0.01084 -0.02006 0.000001000.00000 69 A44 0.03199 0.01927 0.000001000.00000 70 A45 0.02114 0.01165 0.000001000.00000 71 A46 0.00869 -0.01233 0.000001000.00000 72 A47 -0.05056 0.00121 0.000001000.00000 73 A48 -0.01066 -0.02340 0.000001000.00000 74 A49 -0.00063 0.00067 0.000001000.00000 75 D1 -0.24001 0.05665 0.000001000.00000 76 D2 -0.12707 0.02467 0.000001000.00000 77 D3 0.14682 -0.04279 0.000001000.00000 78 D4 0.09069 0.07490 0.000001000.00000 79 D5 0.09233 -0.01649 0.000001000.00000 80 D6 0.02114 -0.00716 0.000001000.00000 81 D7 -0.03499 0.11053 0.000001000.00000 82 D8 -0.03334 0.01914 0.000001000.00000 83 D9 0.23412 -0.05249 0.000001000.00000 84 D10 0.12737 -0.03004 0.000001000.00000 85 D11 -0.13864 0.02162 0.000001000.00000 86 D12 -0.07568 -0.10455 0.000001000.00000 87 D13 -0.07073 -0.00036 0.000001000.00000 88 D14 -0.01940 -0.00345 0.000001000.00000 89 D15 0.04357 -0.12961 0.000001000.00000 90 D16 0.04851 -0.02543 0.000001000.00000 91 D17 0.00128 0.01211 0.000001000.00000 92 D18 0.13397 -0.11481 0.000001000.00000 93 D19 0.08240 -0.06940 0.000001000.00000 94 D20 -0.13250 0.14190 0.000001000.00000 95 D21 0.00018 0.01498 0.000001000.00000 96 D22 -0.05138 0.06039 0.000001000.00000 97 D23 -0.06865 0.06132 0.000001000.00000 98 D24 0.06404 -0.06560 0.000001000.00000 99 D25 0.01247 -0.02019 0.000001000.00000 100 D26 0.01881 -0.01643 0.000001000.00000 101 D27 -0.06658 -0.00647 0.000001000.00000 102 D28 -0.11050 0.00222 0.000001000.00000 103 D29 0.08499 -0.01417 0.000001000.00000 104 D30 -0.00040 -0.00421 0.000001000.00000 105 D31 -0.04432 0.00448 0.000001000.00000 106 D32 0.16739 -0.01360 0.000001000.00000 107 D33 0.08200 -0.00365 0.000001000.00000 108 D34 0.03808 0.00504 0.000001000.00000 109 D35 -0.00660 -0.01293 0.000001000.00000 110 D36 0.07471 -0.00645 0.000001000.00000 111 D37 0.11841 -0.02303 0.000001000.00000 112 D38 -0.07332 -0.00462 0.000001000.00000 113 D39 0.00799 0.00186 0.000001000.00000 114 D40 0.05169 -0.01472 0.000001000.00000 115 D41 -0.15276 -0.00828 0.000001000.00000 116 D42 -0.07146 -0.00180 0.000001000.00000 117 D43 -0.02776 -0.01838 0.000001000.00000 118 D44 0.06383 -0.02867 0.000001000.00000 119 D45 0.00206 0.01855 0.000001000.00000 120 D46 0.07543 -0.11050 0.000001000.00000 121 D47 0.03765 -0.03341 0.000001000.00000 122 D48 -0.02411 0.01381 0.000001000.00000 123 D49 0.04926 -0.11523 0.000001000.00000 124 D50 -0.00145 -0.00856 0.000001000.00000 125 D51 -0.01942 0.02907 0.000001000.00000 126 D52 0.01883 -0.00762 0.000001000.00000 127 D53 0.00086 0.03002 0.000001000.00000 128 D54 -0.01776 0.01360 0.000001000.00000 129 D55 -0.03554 0.01777 0.000001000.00000 130 D56 -0.04485 0.03585 0.000001000.00000 131 D57 -0.02534 0.08799 0.000001000.00000 132 D58 -0.04313 0.09216 0.000001000.00000 133 D59 -0.05244 0.11024 0.000001000.00000 134 D60 0.03455 -0.04171 0.000001000.00000 135 D61 0.01677 -0.03754 0.000001000.00000 136 D62 0.00746 -0.01946 0.000001000.00000 137 D63 -0.07098 0.02018 0.000001000.00000 138 D64 -0.04675 -0.01576 0.000001000.00000 139 D65 0.00100 -0.01142 0.000001000.00000 140 D66 0.02523 -0.04736 0.000001000.00000 141 D67 -0.07982 0.13030 0.000001000.00000 142 D68 -0.05560 0.09436 0.000001000.00000 143 D69 0.06694 -0.03380 0.000001000.00000 144 D70 0.04108 -0.00815 0.000001000.00000 145 D71 0.05642 -0.00843 0.000001000.00000 146 D72 0.06305 -0.11145 0.000001000.00000 147 D73 0.03719 -0.08581 0.000001000.00000 148 D74 0.05252 -0.08609 0.000001000.00000 149 D75 -0.00205 0.02001 0.000001000.00000 150 D76 -0.02791 0.04566 0.000001000.00000 151 D77 -0.01257 0.04538 0.000001000.00000 152 D78 0.00501 0.00861 0.000001000.00000 153 D79 -0.00830 -0.02270 0.000001000.00000 154 D80 0.02786 -0.01002 0.000001000.00000 155 D81 0.01067 0.03261 0.000001000.00000 156 D82 -0.00265 0.00130 0.000001000.00000 157 D83 0.03351 0.01398 0.000001000.00000 158 D84 -0.02420 0.01940 0.000001000.00000 159 D85 -0.03752 -0.01190 0.000001000.00000 160 D86 -0.00136 0.00078 0.000001000.00000 RFO step: Lambda0=1.361532736D-04 Lambda=-5.02969932D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05662655 RMS(Int)= 0.00112007 Iteration 2 RMS(Cart)= 0.00156481 RMS(Int)= 0.00025603 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00025603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64046 0.00135 0.00000 0.00185 0.00172 2.64218 R2 2.80714 -0.00045 0.00000 -0.00398 -0.00417 2.80298 R3 2.25224 -0.00021 0.00000 -0.00098 -0.00098 2.25126 R4 2.63566 0.00164 0.00000 0.00222 0.00231 2.63797 R5 2.79727 0.00059 0.00000 0.00196 0.00216 2.79943 R6 2.25188 -0.00126 0.00000 -0.00140 -0.00140 2.25048 R7 2.57368 0.00909 0.00000 0.03169 0.03150 2.60517 R8 2.00826 0.00055 0.00000 0.00186 0.00186 2.01012 R9 4.26893 0.00530 0.00000 -0.00116 -0.00142 4.26751 R10 2.00998 -0.00020 0.00000 -0.00045 -0.00045 2.00953 R11 4.31630 0.00293 0.00000 -0.01331 -0.01324 4.30306 R12 2.57462 0.00376 0.00000 0.01299 0.01303 2.58765 R13 2.64993 -0.00194 0.00000 -0.01390 -0.01360 2.63633 R14 2.02856 -0.00034 0.00000 -0.00075 -0.00075 2.02781 R15 2.02778 0.00045 0.00000 0.00086 0.00086 2.02864 R16 2.87216 -0.00100 0.00000 -0.00085 -0.00074 2.87141 R17 2.62990 -0.01921 0.00000 -0.04211 -0.04186 2.58805 R18 2.03048 -0.00042 0.00000 -0.00107 -0.00107 2.02940 R19 2.87267 0.00228 0.00000 0.00335 0.00322 2.87589 R20 2.02906 -0.00071 0.00000 -0.00151 -0.00151 2.02755 R21 2.04631 -0.00337 0.00000 -0.00628 -0.00628 2.04003 R22 2.05279 -0.00118 0.00000 -0.00292 -0.00292 2.04987 R23 2.94352 -0.00088 0.00000 -0.00423 -0.00426 2.93926 R24 2.04219 -0.00545 0.00000 -0.01218 -0.01218 2.03001 R25 2.04916 0.00010 0.00000 0.00059 0.00059 2.04974 A1 1.86823 -0.00055 0.00000 -0.00165 -0.00218 1.86605 A2 2.13034 -0.00082 0.00000 -0.00339 -0.00322 2.12713 A3 2.28431 0.00139 0.00000 0.00550 0.00568 2.28998 A4 1.91961 0.00176 0.00000 0.00518 0.00491 1.92452 A5 1.85783 0.00031 0.00000 0.00329 0.00333 1.86117 A6 2.13827 -0.00083 0.00000 -0.00513 -0.00522 2.13306 A7 2.28707 0.00052 0.00000 0.00179 0.00171 2.28878 A8 1.89888 -0.00196 0.00000 -0.01034 -0.01081 1.88808 A9 2.09215 -0.00083 0.00000 -0.00524 -0.00499 2.08716 A10 1.60841 0.00597 0.00000 0.04675 0.04741 1.65582 A11 2.19908 0.00218 0.00000 0.00542 0.00545 2.20452 A12 1.83467 -0.00043 0.00000 0.01465 0.01363 1.84830 A13 1.66556 -0.00353 0.00000 -0.03260 -0.03223 1.63333 A14 1.87430 0.00044 0.00000 0.00417 0.00440 1.87870 A15 2.09641 -0.00171 0.00000 -0.00946 -0.00953 2.08688 A16 1.75166 0.00404 0.00000 0.01044 0.01072 1.76237 A17 2.20946 0.00082 0.00000 0.00571 0.00560 2.21506 A18 1.88870 -0.00260 0.00000 -0.00872 -0.00957 1.87913 A19 1.51565 -0.00035 0.00000 -0.00274 -0.00222 1.51344 A20 2.06861 0.00053 0.00000 0.00609 0.00574 2.07435 A21 2.10544 0.00016 0.00000 -0.00352 -0.00338 2.10206 A22 2.08699 -0.00064 0.00000 -0.00312 -0.00293 2.08406 A23 1.67922 -0.00401 0.00000 -0.02196 -0.02220 1.65702 A24 1.71956 -0.00178 0.00000 -0.00681 -0.00674 1.71282 A25 1.70119 0.00656 0.00000 0.03324 0.03328 1.73447 A26 2.09225 0.00232 0.00000 0.00251 0.00255 2.09479 A27 2.06691 -0.00313 0.00000 -0.00700 -0.00694 2.05997 A28 2.03857 0.00053 0.00000 0.00285 0.00278 2.04135 A29 1.61674 -0.00203 0.00000 -0.00407 -0.00408 1.61265 A30 1.70961 -0.00061 0.00000 0.01013 0.01036 1.71997 A31 1.70280 0.00441 0.00000 0.02468 0.02422 1.72703 A32 2.10471 -0.00147 0.00000 -0.01273 -0.01272 2.09199 A33 2.10607 0.00022 0.00000 -0.00271 -0.00292 2.10316 A34 2.01590 0.00064 0.00000 0.00458 0.00428 2.02018 A35 2.07581 0.00256 0.00000 0.00341 0.00327 2.07908 A36 2.08207 0.00036 0.00000 0.00441 0.00443 2.08650 A37 2.09807 -0.00279 0.00000 -0.00909 -0.00899 2.08908 A38 1.93535 0.00095 0.00000 0.01263 0.01273 1.94809 A39 1.84514 0.00079 0.00000 -0.00315 -0.00308 1.84206 A40 1.95576 -0.00173 0.00000 0.00207 0.00166 1.95742 A41 1.88404 -0.00094 0.00000 -0.01087 -0.01090 1.87313 A42 1.94175 0.00136 0.00000 0.00430 0.00418 1.94592 A43 1.89747 -0.00048 0.00000 -0.00641 -0.00618 1.89129 A44 1.95688 0.00094 0.00000 0.00369 0.00322 1.96009 A45 1.94562 0.00105 0.00000 -0.00096 -0.00084 1.94478 A46 1.86213 -0.00062 0.00000 0.00694 0.00704 1.86917 A47 1.94347 -0.00134 0.00000 -0.00884 -0.00881 1.93466 A48 1.89446 0.00030 0.00000 0.00726 0.00746 1.90192 A49 1.85580 -0.00038 0.00000 -0.00769 -0.00773 1.84807 D1 -0.01370 0.00017 0.00000 -0.04246 -0.04231 -0.05601 D2 -3.13133 -0.00078 0.00000 -0.06016 -0.05984 3.09201 D3 -0.05302 -0.00008 0.00000 0.04033 0.04022 -0.01280 D4 2.64637 -0.00066 0.00000 0.04321 0.04315 2.68952 D5 -2.02471 0.00095 0.00000 0.04417 0.04476 -1.97996 D6 3.06172 0.00094 0.00000 0.05998 0.05982 3.12154 D7 -0.52208 0.00036 0.00000 0.06286 0.06275 -0.45932 D8 1.09003 0.00197 0.00000 0.06382 0.06436 1.15439 D9 0.06969 -0.00001 0.00000 0.02934 0.02910 0.09879 D10 -3.07461 0.00038 0.00000 0.01384 0.01356 -3.06106 D11 -0.10438 0.00021 0.00000 -0.00192 -0.00169 -0.10607 D12 -2.82210 0.00095 0.00000 0.01833 0.01821 -2.80389 D13 1.75910 0.00166 0.00000 0.02938 0.02860 1.78770 D14 3.04025 -0.00023 0.00000 0.01542 0.01579 3.05604 D15 0.32253 0.00052 0.00000 0.03566 0.03568 0.35821 D16 -1.37945 0.00122 0.00000 0.04671 0.04607 -1.33338 D17 0.09522 -0.00001 0.00000 -0.02313 -0.02325 0.07197 D18 -2.56720 0.00146 0.00000 -0.02124 -0.02146 -2.58866 D19 1.97227 0.00365 0.00000 -0.01317 -0.01328 1.95899 D20 2.78029 -0.00184 0.00000 -0.04858 -0.04848 2.73181 D21 0.11787 -0.00037 0.00000 -0.04668 -0.04669 0.07118 D22 -1.62584 0.00183 0.00000 -0.03861 -0.03851 -1.66436 D23 -1.60908 -0.00581 0.00000 -0.07698 -0.07732 -1.68640 D24 2.01168 -0.00434 0.00000 -0.07509 -0.07552 1.93615 D25 0.26797 -0.00214 0.00000 -0.06701 -0.06735 0.20062 D26 3.12371 -0.00130 0.00000 0.04165 0.04137 -3.11810 D27 1.00511 0.00068 0.00000 0.05400 0.05371 1.05883 D28 -1.04042 -0.00085 0.00000 0.04147 0.04099 -0.99943 D29 -1.23730 -0.00161 0.00000 0.04698 0.04741 -1.18989 D30 2.92729 0.00037 0.00000 0.05934 0.05975 2.98703 D31 0.88176 -0.00116 0.00000 0.04680 0.04702 0.92878 D32 1.02442 -0.00090 0.00000 0.04400 0.04417 1.06859 D33 -1.09418 0.00108 0.00000 0.05635 0.05651 -1.03767 D34 -3.13971 -0.00045 0.00000 0.04382 0.04378 -3.09593 D35 2.73476 0.00035 0.00000 0.06433 0.06394 2.79870 D36 -1.42727 0.00139 0.00000 0.06010 0.06006 -1.36722 D37 0.64360 0.00311 0.00000 0.06954 0.06956 0.71316 D38 0.77414 -0.00101 0.00000 0.05813 0.05773 0.83187 D39 2.89530 0.00003 0.00000 0.05390 0.05384 2.94914 D40 -1.31702 0.00175 0.00000 0.06335 0.06335 -1.25367 D41 -1.45317 -0.00128 0.00000 0.05465 0.05428 -1.39889 D42 0.66798 -0.00024 0.00000 0.05042 0.05040 0.71838 D43 2.73885 0.00148 0.00000 0.05987 0.05990 2.79876 D44 -1.16057 -0.00359 0.00000 -0.01862 -0.01861 -1.17918 D45 -2.96805 0.00041 0.00000 0.00234 0.00237 -2.96568 D46 0.61939 0.00100 0.00000 0.00568 0.00564 0.62503 D47 1.75553 -0.00342 0.00000 -0.02174 -0.02179 1.73373 D48 -0.05195 0.00058 0.00000 -0.00079 -0.00082 -0.05277 D49 -2.74770 0.00117 0.00000 0.00255 0.00245 -2.74525 D50 0.07442 -0.00036 0.00000 -0.01715 -0.01727 0.05714 D51 2.96802 -0.00018 0.00000 -0.02414 -0.02430 2.94372 D52 -2.84412 -0.00063 0.00000 -0.01399 -0.01405 -2.85817 D53 0.04949 -0.00045 0.00000 -0.02097 -0.02107 0.02841 D54 -1.19004 -0.00080 0.00000 0.01474 0.01441 -1.17563 D55 3.05554 -0.00062 0.00000 0.02300 0.02266 3.07821 D56 0.99124 0.00041 0.00000 0.03155 0.03109 1.02233 D57 -2.95718 0.00082 0.00000 0.02274 0.02285 -2.93433 D58 1.28841 0.00101 0.00000 0.03100 0.03110 1.31951 D59 -0.77590 0.00204 0.00000 0.03955 0.03953 -0.73637 D60 0.61666 0.00091 0.00000 0.02596 0.02599 0.64264 D61 -1.42094 0.00109 0.00000 0.03423 0.03424 -1.38670 D62 2.79793 0.00212 0.00000 0.04277 0.04267 2.84060 D63 1.17055 0.00294 0.00000 0.01262 0.01224 1.18279 D64 -1.72073 0.00229 0.00000 0.01769 0.01732 -1.70341 D65 2.93056 0.00075 0.00000 0.01997 0.01986 2.95042 D66 0.03928 0.00010 0.00000 0.02504 0.02494 0.06423 D67 -0.58169 -0.00103 0.00000 -0.01341 -0.01320 -0.59490 D68 2.81021 -0.00168 0.00000 -0.00834 -0.00812 2.80209 D69 -1.34329 0.00156 0.00000 0.04159 0.04207 -1.30122 D70 0.84904 0.00132 0.00000 0.03197 0.03220 0.88124 D71 2.86810 0.00105 0.00000 0.02632 0.02661 2.89471 D72 0.36051 0.00192 0.00000 0.05140 0.05151 0.41202 D73 2.55283 0.00168 0.00000 0.04177 0.04164 2.59448 D74 -1.71129 0.00142 0.00000 0.03612 0.03605 -1.67524 D75 -3.13384 -0.00020 0.00000 0.01621 0.01637 -3.11747 D76 -0.94151 -0.00044 0.00000 0.00658 0.00650 -0.93501 D77 1.07755 -0.00070 0.00000 0.00093 0.00090 1.07845 D78 0.27218 -0.00036 0.00000 -0.05402 -0.05412 0.21806 D79 -1.92132 -0.00143 0.00000 -0.04870 -0.04863 -1.96995 D80 2.32480 -0.00038 0.00000 -0.03870 -0.03868 2.28612 D81 2.44992 0.00062 0.00000 -0.03256 -0.03273 2.41720 D82 0.25642 -0.00045 0.00000 -0.02724 -0.02723 0.22919 D83 -1.78065 0.00060 0.00000 -0.01723 -0.01728 -1.79793 D84 -1.76081 -0.00002 0.00000 -0.04738 -0.04749 -1.80830 D85 2.32887 -0.00109 0.00000 -0.04206 -0.04200 2.28688 D86 0.29181 -0.00004 0.00000 -0.03206 -0.03205 0.25976 Item Value Threshold Converged? Maximum Force 0.019205 0.000450 NO RMS Force 0.002483 0.000300 NO Maximum Displacement 0.324336 0.001800 NO RMS Displacement 0.056610 0.001200 NO Predicted change in Energy=-2.822723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640934 -0.991531 -0.199111 2 8 0 2.171997 0.234691 0.212300 3 6 0 1.548353 1.283589 -0.465614 4 6 0 0.457419 0.681575 -1.266844 5 6 0 0.548737 -0.689538 -1.156190 6 1 0 0.048894 1.221472 -2.087267 7 1 0 0.282634 -1.408878 -1.892771 8 8 0 1.892933 2.416311 -0.337335 9 8 0 2.059480 -2.028203 0.212436 10 6 0 -2.171543 -0.685393 -0.712077 11 6 0 -1.265923 -1.410664 0.015170 12 6 0 -1.187667 1.308213 0.147649 13 6 0 -2.152161 0.706241 -0.615900 14 1 0 -2.738099 -1.151599 -1.495118 15 1 0 -1.153469 -2.463257 -0.163246 16 1 0 -1.048776 2.371698 0.092857 17 1 0 -2.724220 1.292526 -1.308863 18 6 0 -0.887559 -0.901692 1.395977 19 1 0 -0.028635 -1.423228 1.790507 20 1 0 -1.731378 -1.139617 2.034751 21 6 0 -0.677206 0.639283 1.415717 22 1 0 0.352809 0.882198 1.600216 23 1 0 -1.234821 1.060704 2.245170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398180 0.000000 3 C 2.292546 1.395954 0.000000 4 C 2.310854 2.308106 1.481394 0.000000 5 C 1.483272 2.315587 2.317188 1.378599 0.000000 6 H 3.316189 3.281664 2.209524 1.063708 2.183737 7 H 2.210801 3.271443 3.299727 2.189138 1.063396 8 O 3.419942 2.267034 1.190903 2.435980 3.481909 9 O 1.191318 2.265689 3.418913 3.478184 2.438751 10 C 3.858994 4.535126 4.216072 3.014599 2.756297 11 C 2.944725 3.816458 3.925596 2.998488 2.277081 12 C 3.661975 3.527602 2.804016 2.258268 2.950612 13 C 4.176568 4.427937 3.748296 2.689655 3.087873 14 H 4.569594 5.380160 5.036238 3.691066 3.336414 15 H 3.158474 4.298684 4.629268 3.701737 2.651325 16 H 4.316376 3.867098 2.870706 2.640819 3.671966 17 H 5.050054 5.235065 4.355001 3.240039 3.829378 18 C 2.990930 3.471793 3.764923 3.377324 2.936242 19 H 2.632946 3.175250 3.860548 3.743506 3.091065 20 H 4.047784 4.521768 4.783345 4.359828 3.947607 21 C 3.262054 3.119273 2.984569 2.912953 3.143789 22 H 2.899605 2.378029 2.420350 2.875974 3.179075 23 H 4.296063 4.052317 3.891541 3.916843 4.220626 6 7 8 9 10 6 H 0.000000 7 H 2.647868 0.000000 8 O 2.808983 4.432213 0.000000 9 O 4.459986 2.823586 4.481483 0.000000 10 C 3.233825 2.817881 5.126497 4.534249 0.000000 11 C 3.616231 2.457289 4.974774 3.388004 1.369326 12 C 2.555672 3.702389 3.309561 4.656161 2.383612 13 C 2.697226 3.468768 4.400537 5.089326 1.395088 14 H 3.708024 3.057638 5.959606 5.167295 1.073073 15 H 4.327212 2.483015 5.755090 3.263962 2.120964 16 H 2.698303 4.473044 2.973333 5.388384 3.354747 17 H 2.881167 4.084079 4.850244 6.018752 2.138637 18 C 4.185423 3.527387 4.663116 3.369694 2.477760 19 H 4.694420 3.696435 4.791889 2.686359 3.376297 20 H 5.072982 4.422010 5.604199 4.298955 2.818711 21 C 3.624509 4.007786 3.582825 4.006596 2.918102 22 H 3.715509 4.177908 2.911974 3.648163 3.765156 23 H 4.521481 5.052135 4.276664 4.952350 3.559721 11 12 13 14 15 11 C 0.000000 12 C 2.723228 0.000000 13 C 2.380116 1.369535 0.000000 14 H 2.124944 3.339641 2.137268 0.000000 15 H 1.073513 3.784417 3.353803 2.450588 0.000000 16 H 3.789386 1.073914 2.119798 4.217712 4.842864 17 H 3.344687 2.117232 1.072931 2.451251 4.229137 18 C 1.519487 2.555791 2.869201 3.441712 2.222694 19 H 2.163992 3.391624 3.851596 4.267354 2.482753 20 H 2.090173 3.138256 3.257330 3.670641 2.630055 21 C 2.551549 1.521853 2.511463 3.990927 3.513645 22 H 3.223334 2.159748 3.349181 4.824017 4.070717 23 H 3.328893 2.112600 3.025373 4.598248 4.269120 16 17 18 19 20 16 H 0.000000 17 H 2.436502 0.000000 18 C 3.526924 3.937522 0.000000 19 H 4.280674 4.924185 1.079539 0.000000 20 H 4.070163 4.252154 1.084744 1.743395 0.000000 21 C 2.211173 3.469919 1.555391 2.194325 2.158464 22 H 2.540706 4.254318 2.182313 2.344504 2.936050 23 H 2.527008 3.860467 2.166268 2.798486 2.265449 21 22 23 21 C 0.000000 22 H 1.074234 0.000000 23 H 1.084677 1.722905 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301820 1.246355 -0.234553 2 8 0 -2.008034 0.200414 0.367260 3 6 0 -1.603650 -1.025166 -0.164827 4 6 0 -0.470242 -0.739201 -1.074849 5 6 0 -0.325888 0.628831 -1.165316 6 1 0 -0.200142 -1.451536 -1.817210 7 1 0 0.018217 1.180494 -2.006785 8 8 0 -2.125199 -2.051983 0.138297 9 8 0 -1.519973 2.387136 0.030523 10 6 0 2.374803 0.218332 -0.797984 11 6 0 1.641348 1.183971 -0.161872 12 6 0 1.117817 -1.434520 0.372347 13 6 0 2.128652 -1.121488 -0.497051 14 1 0 2.970166 0.464869 -1.656033 15 1 0 1.696937 2.204406 -0.490582 16 1 0 0.800941 -2.455085 0.478779 17 1 0 2.558594 -1.889291 -1.110899 18 6 0 1.254872 0.947488 1.288492 19 1 0 0.516337 1.659593 1.624464 20 1 0 2.158235 1.123926 1.862491 21 6 0 0.791853 -0.515765 1.540967 22 1 0 -0.253387 -0.549011 1.786625 23 1 0 1.313274 -0.905925 2.408387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2089536 0.8844302 0.6774077 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.0055904860 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999185 -0.023183 -0.009242 -0.031724 Ang= -4.63 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602319422 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000755522 0.000605888 -0.000222669 2 8 -0.001175831 0.000068231 0.000367255 3 6 0.000116148 -0.000410433 0.000964464 4 6 0.002129901 -0.005960270 0.000958087 5 6 -0.001148510 0.004824786 -0.000232090 6 1 0.000012398 0.000193105 0.000606291 7 1 -0.000250289 0.000428341 -0.000111112 8 8 -0.000018177 0.000403425 -0.000386852 9 8 -0.000578409 -0.000250848 -0.000079157 10 6 -0.000585581 -0.002676318 -0.000382627 11 6 -0.000832173 0.000345665 0.000652052 12 6 0.000319854 0.001599183 0.001837485 13 6 -0.001690234 0.001251331 -0.000511611 14 1 0.000345156 0.000007361 -0.000389210 15 1 -0.000260152 -0.000106145 0.000899306 16 1 0.000355217 0.000174534 -0.000315630 17 1 -0.000073491 -0.000102573 -0.000378353 18 6 -0.000600742 0.000245977 -0.001079322 19 1 0.000780935 -0.000092754 -0.001109700 20 1 0.000799968 -0.001145902 0.000964051 21 6 0.000532319 0.000245088 -0.001423072 22 1 0.002475750 0.000787235 0.000428164 23 1 -0.001409582 -0.000434906 -0.001055750 ------------------------------------------------------------------- Cartesian Forces: Max 0.005960270 RMS 0.001266778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004667125 RMS 0.000747468 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 --- -0.06960 -0.00793 0.00349 0.00979 0.01300 Eigenvalues --- 0.01566 0.01756 0.02068 0.02369 0.02558 Eigenvalues --- 0.02805 0.03129 0.03535 0.03635 0.04556 Eigenvalues --- 0.04692 0.05016 0.05382 0.05471 0.06476 Eigenvalues --- 0.06913 0.07157 0.07343 0.07577 0.08262 Eigenvalues --- 0.08969 0.09087 0.10097 0.10507 0.10979 Eigenvalues --- 0.11790 0.13322 0.14599 0.14665 0.15507 Eigenvalues --- 0.15970 0.20415 0.21573 0.23198 0.24731 Eigenvalues --- 0.24999 0.26469 0.27229 0.29569 0.30550 Eigenvalues --- 0.33851 0.35700 0.35826 0.35835 0.35881 Eigenvalues --- 0.35945 0.36010 0.36046 0.36187 0.37006 Eigenvalues --- 0.37069 0.39838 0.41798 0.44309 0.57883 Eigenvalues --- 0.60711 1.10357 1.118331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 R17 1 0.57923 0.53298 0.19897 -0.17482 -0.16996 D20 D67 D15 D18 D7 1 0.13811 0.12795 -0.12514 -0.11924 0.11917 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07586 -0.00774 0.00152 -0.06960 2 R2 0.00156 0.00448 -0.00296 -0.00793 3 R3 -0.00008 -0.00818 -0.00014 0.00349 4 R4 0.07253 -0.00552 0.00012 0.00979 5 R5 -0.00408 0.00553 0.00069 0.01300 6 R6 -0.00006 -0.00747 0.00015 0.01566 7 R7 -0.00590 -0.17482 -0.00017 0.01756 8 R8 0.00069 -0.00334 0.00011 0.02068 9 R9 -0.38621 0.57923 -0.00010 0.02369 10 R10 0.00070 -0.00453 -0.00014 0.02558 11 R11 -0.40663 0.53298 0.00014 0.02805 12 R12 0.01188 -0.10026 -0.00013 0.03129 13 R13 -0.24655 0.19897 0.00037 0.03535 14 R14 -0.00007 0.00295 -0.00049 0.03635 15 R15 0.00025 0.00059 0.00023 0.04556 16 R16 -0.02895 -0.00286 -0.00036 0.04692 17 R17 0.00979 -0.16996 0.00004 0.05016 18 R18 0.00023 -0.00235 0.00051 0.05382 19 R19 -0.02007 -0.00016 -0.00041 0.05471 20 R20 -0.00007 0.00189 -0.00057 0.06476 21 R21 0.00015 0.00291 -0.00015 0.06913 22 R22 -0.00013 0.00058 0.00046 0.07157 23 R23 -0.08659 0.01140 0.00009 0.07343 24 R24 0.00036 0.00266 -0.00003 0.07577 25 R25 -0.00013 0.00153 -0.00016 0.08262 26 A1 -0.06988 -0.00457 -0.00047 0.08969 27 A2 0.06273 -0.00302 -0.00018 0.09087 28 A3 0.00639 0.00783 0.00018 0.10097 29 A4 0.05027 -0.03289 0.00055 0.10507 30 A5 -0.07757 -0.00005 0.00011 0.10979 31 A6 0.06598 -0.00720 -0.00004 0.11790 32 A7 0.00953 0.00765 -0.00026 0.13322 33 A8 0.04302 0.01717 -0.00153 0.14599 34 A9 -0.14899 0.01133 -0.00185 0.14665 35 A10 0.03692 -0.04568 -0.00057 0.15507 36 A11 0.06174 0.02934 -0.00008 0.15970 37 A12 0.04451 -0.00540 -0.00043 0.20415 38 A13 -0.00304 -0.06816 0.00003 0.21573 39 A14 0.03374 0.02409 0.00390 0.23198 40 A15 -0.14422 0.01467 0.00055 0.24731 41 A16 0.04996 -0.07938 0.00006 0.24999 42 A17 0.06715 0.01859 -0.00536 0.26469 43 A18 0.02047 -0.00150 -0.00088 0.27229 44 A19 0.00776 -0.04235 0.00036 0.29569 45 A20 0.05807 0.00771 -0.00011 0.30550 46 A21 -0.00950 0.01043 -0.00015 0.33851 47 A22 -0.05180 -0.01847 0.00173 0.35700 48 A23 0.02524 -0.04374 0.00013 0.35826 49 A24 0.02829 -0.02260 -0.00039 0.35835 50 A25 0.02573 -0.05368 -0.00034 0.35881 51 A26 0.06712 0.02051 -0.00120 0.35945 52 A27 -0.13038 0.02890 -0.00057 0.36010 53 A28 0.02821 0.00344 0.00060 0.36046 54 A29 0.01510 -0.03107 0.00230 0.36187 55 A30 0.04640 -0.01081 -0.00025 0.37006 56 A31 0.02004 -0.07951 0.00005 0.37069 57 A32 0.07279 -0.00207 0.00256 0.39838 58 A33 -0.13196 0.03638 0.00171 0.41798 59 A34 0.02695 0.01305 0.00073 0.44309 60 A35 0.05622 0.01466 0.00013 0.57883 61 A36 -0.05035 -0.00989 -0.00177 0.60711 62 A37 -0.00894 0.00349 -0.00025 1.10357 63 A38 0.01748 0.00678 0.00010 1.11833 64 A39 0.01990 -0.00882 0.000001000.00000 65 A40 0.01900 0.01968 0.000001000.00000 66 A41 -0.00253 -0.00180 0.000001000.00000 67 A42 -0.04187 0.00171 0.000001000.00000 68 A43 -0.01025 -0.02022 0.000001000.00000 69 A44 0.02930 0.02094 0.000001000.00000 70 A45 0.02035 0.01108 0.000001000.00000 71 A46 0.00969 -0.01114 0.000001000.00000 72 A47 -0.04853 -0.00031 0.000001000.00000 73 A48 -0.01063 -0.02254 0.000001000.00000 74 A49 -0.00055 -0.00082 0.000001000.00000 75 D1 -0.23397 0.05372 0.000001000.00000 76 D2 -0.12577 0.01957 0.000001000.00000 77 D3 0.14164 -0.03860 0.000001000.00000 78 D4 0.07981 0.08069 0.000001000.00000 79 D5 0.08618 -0.01141 0.000001000.00000 80 D6 0.01975 -0.00012 0.000001000.00000 81 D7 -0.04207 0.11917 0.000001000.00000 82 D8 -0.03571 0.02707 0.000001000.00000 83 D9 0.22959 -0.04983 0.000001000.00000 84 D10 0.12462 -0.02954 0.000001000.00000 85 D11 -0.13452 0.02083 0.000001000.00000 86 D12 -0.06950 -0.10258 0.000001000.00000 87 D13 -0.06441 0.00135 0.000001000.00000 88 D14 -0.01728 -0.00173 0.000001000.00000 89 D15 0.04775 -0.12514 0.000001000.00000 90 D16 0.05284 -0.02121 0.000001000.00000 91 D17 0.00015 0.01029 0.000001000.00000 92 D18 0.13782 -0.11924 0.000001000.00000 93 D19 0.08078 -0.07009 0.000001000.00000 94 D20 -0.13932 0.13811 0.000001000.00000 95 D21 -0.00165 0.00857 0.000001000.00000 96 D22 -0.05869 0.05773 0.000001000.00000 97 D23 -0.07327 0.05704 0.000001000.00000 98 D24 0.06441 -0.07249 0.000001000.00000 99 D25 0.00736 -0.02334 0.000001000.00000 100 D26 0.01821 -0.00961 0.000001000.00000 101 D27 -0.06548 0.00020 0.000001000.00000 102 D28 -0.11066 0.00953 0.000001000.00000 103 D29 0.08493 -0.00785 0.000001000.00000 104 D30 0.00124 0.00196 0.000001000.00000 105 D31 -0.04394 0.01129 0.000001000.00000 106 D32 0.16475 -0.00630 0.000001000.00000 107 D33 0.08106 0.00350 0.000001000.00000 108 D34 0.03588 0.01283 0.000001000.00000 109 D35 -0.00560 -0.00603 0.000001000.00000 110 D36 0.07424 0.00117 0.000001000.00000 111 D37 0.11793 -0.01506 0.000001000.00000 112 D38 -0.07118 0.00173 0.000001000.00000 113 D39 0.00866 0.00893 0.000001000.00000 114 D40 0.05235 -0.00730 0.000001000.00000 115 D41 -0.14897 -0.00260 0.000001000.00000 116 D42 -0.06913 0.00460 0.000001000.00000 117 D43 -0.02544 -0.01163 0.000001000.00000 118 D44 0.06317 -0.03016 0.000001000.00000 119 D45 0.00008 0.01869 0.000001000.00000 120 D46 0.07908 -0.11067 0.000001000.00000 121 D47 0.04047 -0.03419 0.000001000.00000 122 D48 -0.02262 0.01466 0.000001000.00000 123 D49 0.05639 -0.11470 0.000001000.00000 124 D50 -0.00160 -0.00956 0.000001000.00000 125 D51 -0.01635 0.02717 0.000001000.00000 126 D52 0.01541 -0.00939 0.000001000.00000 127 D53 0.00066 0.02734 0.000001000.00000 128 D54 -0.01803 0.01549 0.000001000.00000 129 D55 -0.03539 0.01931 0.000001000.00000 130 D56 -0.04518 0.03857 0.000001000.00000 131 D57 -0.02706 0.08942 0.000001000.00000 132 D58 -0.04442 0.09324 0.000001000.00000 133 D59 -0.05421 0.11249 0.000001000.00000 134 D60 0.03782 -0.04012 0.000001000.00000 135 D61 0.02047 -0.03630 0.000001000.00000 136 D62 0.01067 -0.01705 0.000001000.00000 137 D63 -0.07195 0.02180 0.000001000.00000 138 D64 -0.05106 -0.01300 0.000001000.00000 139 D65 0.00246 -0.00955 0.000001000.00000 140 D66 0.02335 -0.04435 0.000001000.00000 141 D67 -0.08271 0.12795 0.000001000.00000 142 D68 -0.06182 0.09314 0.000001000.00000 143 D69 0.06856 -0.02943 0.000001000.00000 144 D70 0.04250 -0.00518 0.000001000.00000 145 D71 0.05818 -0.00679 0.000001000.00000 146 D72 0.06671 -0.10653 0.000001000.00000 147 D73 0.04065 -0.08228 0.000001000.00000 148 D74 0.05632 -0.08389 0.000001000.00000 149 D75 -0.00299 0.02193 0.000001000.00000 150 D76 -0.02904 0.04618 0.000001000.00000 151 D77 -0.01337 0.04457 0.000001000.00000 152 D78 0.00152 0.00276 0.000001000.00000 153 D79 -0.01002 -0.02750 0.000001000.00000 154 D80 0.02460 -0.01296 0.000001000.00000 155 D81 0.00665 0.02855 0.000001000.00000 156 D82 -0.00489 -0.00170 0.000001000.00000 157 D83 0.02974 0.01283 0.000001000.00000 158 D84 -0.02726 0.01478 0.000001000.00000 159 D85 -0.03881 -0.01547 0.000001000.00000 160 D86 -0.00418 -0.00094 0.000001000.00000 RFO step: Lambda0=3.313003985D-05 Lambda=-8.94519112D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08779333 RMS(Int)= 0.00313798 Iteration 2 RMS(Cart)= 0.00389736 RMS(Int)= 0.00073102 Iteration 3 RMS(Cart)= 0.00000688 RMS(Int)= 0.00073099 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64218 -0.00050 0.00000 -0.00474 -0.00475 2.63742 R2 2.80298 -0.00018 0.00000 -0.00366 -0.00389 2.79909 R3 2.25126 -0.00001 0.00000 0.00020 0.00020 2.25147 R4 2.63797 -0.00069 0.00000 -0.00382 -0.00359 2.63438 R5 2.79943 0.00011 0.00000 -0.00108 -0.00093 2.79850 R6 2.25048 0.00034 0.00000 0.00136 0.00136 2.25184 R7 2.60517 -0.00467 0.00000 -0.03840 -0.03878 2.56639 R8 2.01012 -0.00037 0.00000 -0.00278 -0.00278 2.00734 R9 4.26751 -0.00049 0.00000 -0.04135 -0.04122 4.22628 R10 2.00953 -0.00015 0.00000 -0.00034 -0.00034 2.00919 R11 4.30306 -0.00031 0.00000 -0.04109 -0.04143 4.26163 R12 2.58765 0.00022 0.00000 0.00104 0.00107 2.58872 R13 2.63633 0.00215 0.00000 0.01463 0.01508 2.65142 R14 2.02781 0.00010 0.00000 0.00042 0.00042 2.02823 R15 2.02864 -0.00007 0.00000 -0.00002 -0.00002 2.02862 R16 2.87141 -0.00118 0.00000 -0.01405 -0.01389 2.85753 R17 2.58805 0.00225 0.00000 0.02634 0.02675 2.61480 R18 2.02940 0.00023 0.00000 0.00177 0.00177 2.03117 R19 2.87589 -0.00103 0.00000 -0.01169 -0.01200 2.86389 R20 2.02755 0.00023 0.00000 0.00173 0.00173 2.02928 R21 2.04003 0.00026 0.00000 0.00052 0.00052 2.04055 R22 2.04987 0.00020 0.00000 0.00172 0.00172 2.05159 R23 2.93926 0.00069 0.00000 0.01206 0.01193 2.95120 R24 2.03001 0.00263 0.00000 0.02207 0.02207 2.05208 R25 2.04974 -0.00025 0.00000 -0.00192 -0.00192 2.04782 A1 1.86605 0.00011 0.00000 -0.00407 -0.00481 1.86124 A2 2.12713 0.00057 0.00000 0.00940 0.00963 2.13676 A3 2.28998 -0.00068 0.00000 -0.00547 -0.00520 2.28479 A4 1.92452 -0.00078 0.00000 -0.00249 -0.00267 1.92185 A5 1.86117 -0.00032 0.00000 -0.00608 -0.00622 1.85494 A6 2.13306 0.00058 0.00000 0.00776 0.00782 2.14088 A7 2.28878 -0.00026 0.00000 -0.00160 -0.00152 2.28726 A8 1.88808 0.00078 0.00000 0.00700 0.00653 1.89461 A9 2.08716 -0.00013 0.00000 -0.00340 -0.00355 2.08361 A10 1.65582 -0.00104 0.00000 0.00446 0.00614 1.66196 A11 2.20452 -0.00044 0.00000 -0.00166 -0.00086 2.20367 A12 1.84830 0.00047 0.00000 0.02343 0.02075 1.86905 A13 1.63333 0.00003 0.00000 -0.02923 -0.02874 1.60459 A14 1.87870 0.00018 0.00000 0.00553 0.00573 1.88443 A15 2.08688 0.00015 0.00000 -0.00254 -0.00201 2.08488 A16 1.76237 -0.00119 0.00000 -0.05600 -0.05526 1.70711 A17 2.21506 -0.00030 0.00000 -0.01164 -0.01243 2.20263 A18 1.87913 0.00102 0.00000 0.01337 0.01078 1.88991 A19 1.51344 -0.00002 0.00000 0.05148 0.05310 1.56654 A20 2.07435 -0.00037 0.00000 -0.00134 -0.00235 2.07200 A21 2.10206 0.00014 0.00000 -0.00326 -0.00288 2.09918 A22 2.08406 0.00015 0.00000 -0.00002 0.00030 2.08436 A23 1.65702 0.00096 0.00000 0.00437 0.00451 1.66153 A24 1.71282 0.00073 0.00000 0.01420 0.01489 1.72770 A25 1.73447 -0.00226 0.00000 -0.03499 -0.03613 1.69834 A26 2.09479 -0.00042 0.00000 0.00038 0.00053 2.09533 A27 2.05997 0.00102 0.00000 0.02798 0.02766 2.08763 A28 2.04135 -0.00036 0.00000 -0.02109 -0.02093 2.02042 A29 1.61265 0.00125 0.00000 0.03450 0.03372 1.64638 A30 1.71997 0.00050 0.00000 -0.00023 0.00041 1.72038 A31 1.72703 -0.00249 0.00000 -0.03071 -0.03118 1.69585 A32 2.09199 -0.00009 0.00000 0.00713 0.00705 2.09904 A33 2.10316 0.00023 0.00000 -0.00763 -0.00770 2.09546 A34 2.02018 0.00014 0.00000 -0.00122 -0.00095 2.01923 A35 2.07908 -0.00068 0.00000 -0.00377 -0.00437 2.07471 A36 2.08650 0.00006 0.00000 -0.00581 -0.00562 2.08088 A37 2.08908 0.00053 0.00000 0.00831 0.00861 2.09769 A38 1.94809 -0.00041 0.00000 -0.01743 -0.01654 1.93155 A39 1.84206 0.00008 0.00000 0.00829 0.00845 1.85051 A40 1.95742 -0.00001 0.00000 0.00740 0.00526 1.96268 A41 1.87313 -0.00016 0.00000 -0.01933 -0.01964 1.85349 A42 1.94592 0.00016 0.00000 0.00317 0.00332 1.94924 A43 1.89129 0.00035 0.00000 0.01811 0.01904 1.91034 A44 1.96009 0.00046 0.00000 0.01067 0.00827 1.96836 A45 1.94478 -0.00049 0.00000 -0.00564 -0.00517 1.93961 A46 1.86917 -0.00031 0.00000 -0.02484 -0.02406 1.84511 A47 1.93466 0.00021 0.00000 0.01407 0.01458 1.94924 A48 1.90192 -0.00042 0.00000 -0.01184 -0.01100 1.89092 A49 1.84807 0.00053 0.00000 0.01612 0.01573 1.86379 D1 -0.05601 -0.00049 0.00000 -0.04486 -0.04414 -0.10015 D2 3.09201 -0.00015 0.00000 -0.02422 -0.02318 3.06882 D3 -0.01280 0.00039 0.00000 0.05059 0.05029 0.03749 D4 2.68952 0.00038 0.00000 0.03035 0.03000 2.71952 D5 -1.97996 -0.00029 0.00000 0.05778 0.05968 -1.92028 D6 3.12154 0.00001 0.00000 0.02737 0.02696 -3.13468 D7 -0.45932 0.00000 0.00000 0.00713 0.00667 -0.45265 D8 1.15439 -0.00067 0.00000 0.03456 0.03634 1.19073 D9 0.09879 0.00031 0.00000 0.02207 0.02166 0.12045 D10 -3.06106 0.00020 0.00000 0.02643 0.02567 -3.03539 D11 -0.10607 -0.00017 0.00000 0.01025 0.01052 -0.09554 D12 -2.80389 -0.00049 0.00000 0.00657 0.00626 -2.79763 D13 1.78770 0.00010 0.00000 0.03842 0.03653 1.82423 D14 3.05604 -0.00006 0.00000 0.00523 0.00591 3.06195 D15 0.35821 -0.00038 0.00000 0.00154 0.00165 0.35987 D16 -1.33338 0.00021 0.00000 0.03340 0.03192 -1.30146 D17 0.07197 -0.00014 0.00000 -0.03669 -0.03673 0.03524 D18 -2.58866 -0.00030 0.00000 -0.01803 -0.01860 -2.60726 D19 1.95899 -0.00097 0.00000 -0.09210 -0.09239 1.86660 D20 2.73181 0.00034 0.00000 -0.03302 -0.03276 2.69905 D21 0.07118 0.00019 0.00000 -0.01435 -0.01463 0.05655 D22 -1.66436 -0.00049 0.00000 -0.08842 -0.08842 -1.75278 D23 -1.68640 0.00056 0.00000 -0.05321 -0.05423 -1.74063 D24 1.93615 0.00041 0.00000 -0.03454 -0.03610 1.90005 D25 0.20062 -0.00027 0.00000 -0.10861 -0.10989 0.09073 D26 -3.11810 0.00005 0.00000 0.09403 0.09429 -3.02381 D27 1.05883 -0.00018 0.00000 0.07990 0.07988 1.13870 D28 -0.99943 0.00019 0.00000 0.08902 0.08838 -0.91104 D29 -1.18989 0.00062 0.00000 0.10756 0.10769 -1.08221 D30 2.98703 0.00039 0.00000 0.09343 0.09328 3.08031 D31 0.92878 0.00075 0.00000 0.10255 0.10178 1.03056 D32 1.06859 0.00030 0.00000 0.10086 0.10095 1.16953 D33 -1.03767 0.00007 0.00000 0.08673 0.08654 -0.95113 D34 -3.09593 0.00044 0.00000 0.09585 0.09504 -3.00088 D35 2.79870 0.00046 0.00000 0.08540 0.08507 2.88377 D36 -1.36722 0.00038 0.00000 0.08942 0.08958 -1.27763 D37 0.71316 -0.00038 0.00000 0.06224 0.06242 0.77558 D38 0.83187 0.00042 0.00000 0.09858 0.09856 0.93043 D39 2.94914 0.00034 0.00000 0.10260 0.10307 3.05221 D40 -1.25367 -0.00043 0.00000 0.07541 0.07591 -1.17776 D41 -1.39889 0.00056 0.00000 0.09016 0.08898 -1.30991 D42 0.71838 0.00048 0.00000 0.09418 0.09349 0.81187 D43 2.79876 -0.00028 0.00000 0.06700 0.06632 2.86508 D44 -1.17918 0.00133 0.00000 0.01621 0.01741 -1.16177 D45 -2.96568 -0.00003 0.00000 -0.00322 -0.00300 -2.96867 D46 0.62503 -0.00051 0.00000 -0.01563 -0.01604 0.60899 D47 1.73373 0.00095 0.00000 -0.00667 -0.00575 1.72799 D48 -0.05277 -0.00041 0.00000 -0.02610 -0.02615 -0.07892 D49 -2.74525 -0.00089 0.00000 -0.03851 -0.03920 -2.78445 D50 0.05714 0.00004 0.00000 -0.02637 -0.02639 0.03076 D51 2.94372 -0.00022 0.00000 -0.03070 -0.03106 2.91266 D52 -2.85817 0.00042 0.00000 -0.00331 -0.00301 -2.86118 D53 0.02841 0.00016 0.00000 -0.00764 -0.00768 0.02073 D54 -1.17563 0.00048 0.00000 0.08673 0.08571 -1.08992 D55 3.07821 0.00083 0.00000 0.11371 0.11241 -3.09257 D56 1.02233 0.00036 0.00000 0.08300 0.08121 1.10353 D57 -2.93433 0.00038 0.00000 0.09417 0.09469 -2.83963 D58 1.31951 0.00073 0.00000 0.12115 0.12139 1.44090 D59 -0.73637 0.00026 0.00000 0.09043 0.09019 -0.64618 D60 0.64264 -0.00006 0.00000 0.07710 0.07732 0.71996 D61 -1.38670 0.00029 0.00000 0.10408 0.10402 -1.28269 D62 2.84060 -0.00017 0.00000 0.07336 0.07282 2.91342 D63 1.18279 -0.00136 0.00000 -0.01677 -0.01798 1.16481 D64 -1.70341 -0.00102 0.00000 -0.01034 -0.01112 -1.71453 D65 2.95042 -0.00004 0.00000 0.00456 0.00416 2.95458 D66 0.06423 0.00029 0.00000 0.01099 0.01101 0.07524 D67 -0.59490 0.00077 0.00000 -0.00057 -0.00057 -0.59547 D68 2.80209 0.00110 0.00000 0.00587 0.00629 2.80838 D69 -1.30122 -0.00043 0.00000 0.05825 0.05941 -1.24180 D70 0.88124 -0.00018 0.00000 0.08070 0.08118 0.96243 D71 2.89471 0.00001 0.00000 0.08261 0.08349 2.97820 D72 0.41202 -0.00044 0.00000 0.07833 0.07836 0.49038 D73 2.59448 -0.00018 0.00000 0.10079 0.10013 2.69461 D74 -1.67524 0.00001 0.00000 0.10269 0.10244 -1.57280 D75 -3.11747 0.00029 0.00000 0.07534 0.07572 -3.04176 D76 -0.93501 0.00054 0.00000 0.09780 0.09749 -0.83753 D77 1.07845 0.00074 0.00000 0.09970 0.09979 1.17825 D78 0.21806 -0.00012 0.00000 -0.11660 -0.11678 0.10128 D79 -1.96995 0.00002 0.00000 -0.12812 -0.12784 -2.09778 D80 2.28612 -0.00049 0.00000 -0.14865 -0.14869 2.13743 D81 2.41720 -0.00055 0.00000 -0.13154 -0.13211 2.28509 D82 0.22919 -0.00041 0.00000 -0.14307 -0.14317 0.08602 D83 -1.79793 -0.00092 0.00000 -0.16360 -0.16402 -1.96195 D84 -1.80830 -0.00043 0.00000 -0.14208 -0.14235 -1.95065 D85 2.28688 -0.00029 0.00000 -0.15360 -0.15341 2.13347 D86 0.25976 -0.00080 0.00000 -0.17414 -0.17426 0.08550 Item Value Threshold Converged? Maximum Force 0.004667 0.000450 NO RMS Force 0.000747 0.000300 NO Maximum Displacement 0.366270 0.001800 NO RMS Displacement 0.087784 0.001200 NO Predicted change in Energy=-4.613169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.584991 -1.066204 -0.233991 2 8 0 2.111460 0.115789 0.289082 3 6 0 1.543434 1.217311 -0.349183 4 6 0 0.472370 0.684565 -1.222155 5 6 0 0.513835 -0.672163 -1.178103 6 1 0 0.114624 1.276347 -2.028482 7 1 0 0.238936 -1.334635 -1.962954 8 8 0 1.908416 2.334227 -0.151071 9 8 0 1.971030 -2.141736 0.103200 10 6 0 -2.184816 -0.711231 -0.690320 11 6 0 -1.244754 -1.394726 0.034746 12 6 0 -1.210117 1.333932 0.100451 13 6 0 -2.182834 0.691094 -0.644654 14 1 0 -2.751467 -1.213226 -1.451154 15 1 0 -1.122028 -2.451961 -0.105248 16 1 0 -1.078280 2.397388 0.016883 17 1 0 -2.764738 1.239834 -1.361189 18 6 0 -0.792412 -0.851921 1.371649 19 1 0 0.137097 -1.310523 1.674461 20 1 0 -1.537556 -1.172800 2.093068 21 6 0 -0.696736 0.706823 1.381046 22 1 0 0.309991 1.045649 1.606675 23 1 0 -1.337715 1.083069 2.169653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395665 0.000000 3 C 2.286796 1.394054 0.000000 4 C 2.297735 2.300861 1.480904 0.000000 5 C 1.481213 2.307793 2.305926 1.358076 0.000000 6 H 3.296926 3.271904 2.205681 1.062238 2.163148 7 H 2.207540 3.268293 3.289133 2.163433 1.063216 8 O 3.416784 2.270778 1.191622 2.435331 3.469587 9 O 1.191425 2.269513 3.416238 3.462734 2.434091 10 C 3.813881 4.483434 4.211354 3.048234 2.742659 11 C 2.861399 3.689243 3.839809 2.975192 2.255158 12 C 3.699341 3.542926 2.792457 2.236454 2.937878 13 C 4.177708 4.432133 3.774822 2.717288 3.068397 14 H 4.506436 5.333175 5.056483 3.747956 3.321069 15 H 3.043821 4.147804 4.541778 3.691528 2.644758 16 H 4.376348 3.931187 2.898271 2.621735 3.658548 17 H 5.050597 5.269173 4.425496 3.287327 3.799776 18 C 2.876811 3.246673 3.563588 3.269294 2.870511 19 H 2.407961 2.802098 3.530278 3.533153 2.947297 20 H 3.895750 4.269678 4.601057 4.298874 3.893508 21 C 3.310324 3.070452 2.876222 2.853763 3.149021 22 H 3.077921 2.417847 2.318670 2.856402 3.278326 23 H 4.351906 4.045861 3.829305 3.865175 4.209104 6 7 8 9 10 6 H 0.000000 7 H 2.614761 0.000000 8 O 2.803831 4.419347 0.000000 9 O 4.435494 2.814348 4.483617 0.000000 10 C 3.320929 2.807633 5.130318 4.466215 0.000000 11 C 3.638605 2.489126 4.886932 3.302117 1.369891 12 C 2.508108 3.671327 3.284677 4.711684 2.399594 13 C 2.745143 3.421471 4.436422 5.083188 1.403070 14 H 3.840021 3.036312 5.999096 5.057680 1.073294 15 H 4.373605 2.559631 5.665094 3.115558 2.121784 16 H 2.619784 4.425247 2.992082 5.468948 3.374622 17 H 2.955899 4.001508 4.949794 6.000579 2.143136 18 C 4.112557 3.523672 4.445749 3.302907 2.492047 19 H 4.517099 3.638920 4.444585 2.554033 3.367880 20 H 5.071015 4.430963 5.404640 4.148324 2.894692 21 C 3.550710 4.028072 3.432586 4.106599 2.918188 22 H 3.647705 4.291043 2.702789 3.896012 3.819277 23 H 4.446457 5.040790 4.181928 5.061362 3.480882 11 12 13 14 15 11 C 0.000000 12 C 2.729668 0.000000 13 C 2.385838 1.383691 0.000000 14 H 2.123917 3.357268 2.144812 0.000000 15 H 1.073502 3.792500 3.360813 2.449693 0.000000 16 H 3.795809 1.074851 2.137548 4.241606 4.851084 17 H 3.346624 2.135906 1.073848 2.454744 4.231457 18 C 1.512138 2.562884 2.894762 3.454946 2.202272 19 H 2.145989 3.359409 3.842765 4.257080 2.460821 20 H 2.090855 3.218920 3.374257 3.746561 2.577113 21 C 2.555261 1.515503 2.512408 3.991223 3.516797 22 H 3.292966 2.159293 3.377627 4.881122 4.149052 23 H 3.271993 2.088256 2.964489 4.514633 4.209292 16 17 18 19 20 16 H 0.000000 17 H 2.466406 0.000000 18 C 3.532014 3.966599 0.000000 19 H 4.239494 4.913261 1.079813 0.000000 20 H 4.155446 4.388470 1.085656 1.731664 0.000000 21 C 2.205568 3.475714 1.561706 2.202510 2.178747 22 H 2.506379 4.277836 2.207103 2.363479 2.927717 23 H 2.535579 3.811537 2.162950 2.854744 2.265998 21 22 23 21 C 0.000000 22 H 1.085915 0.000000 23 H 1.083659 1.741631 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331861 1.211941 -0.234883 2 8 0 -1.968387 0.128327 0.372157 3 6 0 -1.523974 -1.066373 -0.192270 4 6 0 -0.416455 -0.706585 -1.107164 5 6 0 -0.319334 0.647108 -1.156699 6 1 0 -0.131767 -1.385343 -1.873057 7 1 0 0.010594 1.223040 -1.987288 8 8 0 -1.997723 -2.124031 0.085009 9 8 0 -1.602023 2.341749 0.029767 10 6 0 2.375786 0.443156 -0.690965 11 6 0 1.520042 1.266939 -0.008553 12 6 0 1.209424 -1.433044 0.245796 13 6 0 2.232050 -0.945241 -0.548485 14 1 0 2.979966 0.831630 -1.488470 15 1 0 1.503389 2.319189 -0.220446 16 1 0 0.969149 -2.480657 0.236810 17 1 0 2.745322 -1.598090 -1.229287 18 6 0 1.033346 0.865483 1.365681 19 1 0 0.159459 1.436259 1.642329 20 1 0 1.817068 1.156845 2.058166 21 6 0 0.780028 -0.671037 1.483420 22 1 0 -0.252702 -0.889009 1.738699 23 1 0 1.390272 -1.056298 2.291809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2112267 0.9082049 0.6883574 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.3727581131 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999188 -0.028408 0.011329 -0.026244 Ang= -4.62 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602328656 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000794309 -0.001558202 -0.000271955 2 8 0.002643666 -0.000263287 0.001001635 3 6 0.000390819 0.001408143 -0.002138366 4 6 -0.002224211 0.017193673 -0.001412910 5 6 0.001574445 -0.016799001 -0.001729608 6 1 0.000179698 0.000847345 -0.000958817 7 1 -0.000951282 -0.000876100 0.000423867 8 8 0.000076289 -0.001759065 0.000400008 9 8 0.001548870 0.000870101 -0.000137194 10 6 0.001456889 0.007146320 0.000151222 11 6 0.000336384 -0.000929648 -0.001991834 12 6 -0.006652862 -0.006449777 -0.008854728 13 6 0.007035906 -0.000257284 0.004852380 14 1 -0.000484486 0.000233806 0.000570401 15 1 0.000157630 -0.000326501 -0.000821706 16 1 -0.000669218 -0.000629991 -0.000658818 17 1 0.000420464 0.000385217 0.001036430 18 6 0.001656646 0.001359666 0.001888574 19 1 -0.000778001 0.000590784 0.000812871 20 1 0.000017560 0.002114721 0.000289925 21 6 0.001562164 0.000195257 0.004188096 22 1 -0.007243247 -0.002523532 0.001716415 23 1 0.000740186 0.000027354 0.001644110 ------------------------------------------------------------------- Cartesian Forces: Max 0.017193673 RMS 0.003839393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014297348 RMS 0.002163926 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 15 17 18 24 25 26 30 34 35 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 --- -0.06940 -0.00012 0.00311 0.01011 0.01405 Eigenvalues --- 0.01649 0.01759 0.02123 0.02369 0.02548 Eigenvalues --- 0.02799 0.03105 0.03487 0.03622 0.04500 Eigenvalues --- 0.04670 0.05021 0.05406 0.05423 0.06480 Eigenvalues --- 0.06869 0.07112 0.07369 0.07650 0.08317 Eigenvalues --- 0.09068 0.09201 0.10218 0.10685 0.10953 Eigenvalues --- 0.11806 0.13165 0.14387 0.14530 0.15436 Eigenvalues --- 0.15918 0.20468 0.21508 0.23386 0.24832 Eigenvalues --- 0.24994 0.26606 0.27390 0.29556 0.30538 Eigenvalues --- 0.33954 0.35715 0.35825 0.35838 0.35882 Eigenvalues --- 0.35957 0.36013 0.36045 0.36167 0.37008 Eigenvalues --- 0.37069 0.40068 0.41913 0.44365 0.57836 Eigenvalues --- 0.60733 1.10357 1.118411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 R17 1 0.57789 0.53189 0.19883 -0.17875 -0.16806 D20 D67 D15 D72 D49 1 0.14062 0.13050 -0.12457 -0.11727 -0.11651 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07439 -0.00787 -0.00235 -0.06940 2 R2 0.00079 0.00504 -0.00169 -0.00012 3 R3 -0.00013 -0.00817 -0.00020 0.00311 4 R4 0.07263 -0.00622 0.00034 0.01011 5 R5 -0.00235 0.00499 -0.00085 0.01405 6 R6 -0.00014 -0.00737 -0.00082 0.01649 7 R7 0.00014 -0.17875 0.00070 0.01759 8 R8 0.00117 -0.00353 -0.00047 0.02123 9 R9 -0.39413 0.57789 -0.00001 0.02369 10 R10 0.00111 -0.00451 0.00016 0.02548 11 R11 -0.41422 0.53189 -0.00030 0.02799 12 R12 0.01442 -0.09968 -0.00005 0.03105 13 R13 -0.24357 0.19883 -0.00074 0.03487 14 R14 -0.00013 0.00296 -0.00085 0.03622 15 R15 0.00039 0.00047 -0.00045 0.04500 16 R16 -0.02595 -0.00593 0.00054 0.04670 17 R17 0.01309 -0.16806 -0.00006 0.05021 18 R18 0.00031 -0.00218 -0.00097 0.05406 19 R19 -0.02136 0.00110 0.00125 0.05423 20 R20 -0.00016 0.00199 0.00085 0.06480 21 R21 0.00021 0.00328 0.00066 0.06869 22 R22 -0.00027 0.00078 -0.00141 0.07112 23 R23 -0.08642 0.01315 -0.00051 0.07369 24 R24 -0.00017 0.00407 -0.00018 0.07650 25 R25 -0.00014 0.00128 0.00002 0.08317 26 A1 -0.07244 -0.00359 -0.00203 0.09068 27 A2 0.06248 -0.00287 -0.00077 0.09201 28 A3 0.00687 0.00747 0.00131 0.10218 29 A4 0.04723 -0.03243 -0.00056 0.10685 30 A5 -0.07582 -0.00094 -0.00060 0.10953 31 A6 0.06481 -0.00650 0.00143 0.11806 32 A7 0.00942 0.00773 -0.00079 0.13165 33 A8 0.03858 0.01937 0.00561 0.14387 34 A9 -0.14538 0.01022 -0.00065 0.14530 35 A10 0.04154 -0.04945 -0.00137 0.15436 36 A11 0.06011 0.02718 0.00010 0.15918 37 A12 0.04342 -0.00788 0.00094 0.20468 38 A13 -0.00193 -0.06195 -0.00074 0.21508 39 A14 0.03376 0.02364 -0.01106 0.23386 40 A15 -0.14259 0.01541 -0.00034 0.24832 41 A16 0.05033 -0.07613 -0.00023 0.24994 42 A17 0.06085 0.02011 0.01439 0.26606 43 A18 0.02301 -0.00149 0.00833 0.27390 44 A19 0.00839 -0.04440 -0.00110 0.29556 45 A20 0.05524 0.00827 0.00057 0.30538 46 A21 -0.00872 0.01037 0.00212 0.33954 47 A22 -0.04903 -0.01885 -0.00477 0.35715 48 A23 0.02269 -0.03974 -0.00035 0.35825 49 A24 0.03119 -0.02195 0.00122 0.35838 50 A25 0.02905 -0.05680 0.00100 0.35882 51 A26 0.06598 0.01950 0.00416 0.35957 52 A27 -0.12968 0.02611 0.00221 0.36013 53 A28 0.02768 0.00442 -0.00206 0.36045 54 A29 0.01363 -0.03371 -0.00564 0.36167 55 A30 0.04841 -0.00987 0.00105 0.37008 56 A31 0.02296 -0.08050 -0.00016 0.37069 57 A32 0.06879 -0.00042 -0.01114 0.40068 58 A33 -0.13055 0.03769 -0.00514 0.41913 59 A34 0.02744 0.01164 -0.00180 0.44365 60 A35 0.05488 0.01381 -0.00047 0.57836 61 A36 -0.04838 -0.00955 0.00637 0.60733 62 A37 -0.00888 0.00439 0.00089 1.10357 63 A38 0.01821 0.00681 -0.00090 1.11841 64 A39 0.01682 -0.00947 0.000001000.00000 65 A40 0.02080 0.01681 0.000001000.00000 66 A41 -0.00072 -0.00155 0.000001000.00000 67 A42 -0.04369 0.00398 0.000001000.00000 68 A43 -0.00984 -0.01897 0.000001000.00000 69 A44 0.02680 0.02361 0.000001000.00000 70 A45 0.01852 0.00969 0.000001000.00000 71 A46 0.01314 -0.01206 0.000001000.00000 72 A47 -0.04720 -0.00058 0.000001000.00000 73 A48 -0.00942 -0.02351 0.000001000.00000 74 A49 -0.00062 -0.00035 0.000001000.00000 75 D1 -0.22688 0.05664 0.000001000.00000 76 D2 -0.12083 0.02180 0.000001000.00000 77 D3 0.13601 -0.04123 0.000001000.00000 78 D4 0.06779 0.07739 0.000001000.00000 79 D5 0.08107 -0.01532 0.000001000.00000 80 D6 0.01858 -0.00257 0.000001000.00000 81 D7 -0.04963 0.11605 0.000001000.00000 82 D8 -0.03635 0.02334 0.000001000.00000 83 D9 0.22416 -0.04963 0.000001000.00000 84 D10 0.12017 -0.03062 0.000001000.00000 85 D11 -0.13217 0.01858 0.000001000.00000 86 D12 -0.05989 -0.10352 0.000001000.00000 87 D13 -0.06071 -0.00497 0.000001000.00000 88 D14 -0.01661 -0.00247 0.000001000.00000 89 D15 0.05568 -0.12457 0.000001000.00000 90 D16 0.05485 -0.02602 0.000001000.00000 91 D17 -0.00015 0.01350 0.000001000.00000 92 D18 0.14316 -0.11387 0.000001000.00000 93 D19 0.08120 -0.06342 0.000001000.00000 94 D20 -0.14498 0.14062 0.000001000.00000 95 D21 -0.00166 0.01325 0.000001000.00000 96 D22 -0.06363 0.06370 0.000001000.00000 97 D23 -0.07925 0.06478 0.000001000.00000 98 D24 0.06407 -0.06260 0.000001000.00000 99 D25 0.00210 -0.01214 0.000001000.00000 100 D26 0.01625 -0.01114 0.000001000.00000 101 D27 -0.06625 -0.00139 0.000001000.00000 102 D28 -0.11068 0.00766 0.000001000.00000 103 D29 0.08210 -0.01023 0.000001000.00000 104 D30 -0.00039 -0.00048 0.000001000.00000 105 D31 -0.04482 0.00857 0.000001000.00000 106 D32 0.15929 -0.00921 0.000001000.00000 107 D33 0.07680 0.00053 0.000001000.00000 108 D34 0.03236 0.00959 0.000001000.00000 109 D35 -0.00936 -0.00565 0.000001000.00000 110 D36 0.07063 0.00041 0.000001000.00000 111 D37 0.11359 -0.01396 0.000001000.00000 112 D38 -0.07331 0.00031 0.000001000.00000 113 D39 0.00667 0.00637 0.000001000.00000 114 D40 0.04963 -0.00799 0.000001000.00000 115 D41 -0.14866 -0.00255 0.000001000.00000 116 D42 -0.06868 0.00351 0.000001000.00000 117 D43 -0.02572 -0.01085 0.000001000.00000 118 D44 0.06281 -0.02807 0.000001000.00000 119 D45 -0.00331 0.01778 0.000001000.00000 120 D46 0.08336 -0.11282 0.000001000.00000 121 D47 0.04462 -0.03176 0.000001000.00000 122 D48 -0.02149 0.01409 0.000001000.00000 123 D49 0.06518 -0.11651 0.000001000.00000 124 D50 -0.00087 -0.00727 0.000001000.00000 125 D51 -0.01226 0.03022 0.000001000.00000 126 D52 0.01140 -0.00786 0.000001000.00000 127 D53 0.00001 0.02962 0.000001000.00000 128 D54 -0.01990 0.00812 0.000001000.00000 129 D55 -0.03719 0.01179 0.000001000.00000 130 D56 -0.04767 0.03148 0.000001000.00000 131 D57 -0.03375 0.08279 0.000001000.00000 132 D58 -0.05105 0.08646 0.000001000.00000 133 D59 -0.06152 0.10616 0.000001000.00000 134 D60 0.03784 -0.04576 0.000001000.00000 135 D61 0.02055 -0.04209 0.000001000.00000 136 D62 0.01007 -0.02239 0.000001000.00000 137 D63 -0.07493 0.02299 0.000001000.00000 138 D64 -0.05755 -0.01276 0.000001000.00000 139 D65 0.00465 -0.00943 0.000001000.00000 140 D66 0.02204 -0.04518 0.000001000.00000 141 D67 -0.08548 0.13050 0.000001000.00000 142 D68 -0.06809 0.09475 0.000001000.00000 143 D69 0.06805 -0.03712 0.000001000.00000 144 D70 0.04079 -0.01149 0.000001000.00000 145 D71 0.05664 -0.01387 0.000001000.00000 146 D72 0.06909 -0.11727 0.000001000.00000 147 D73 0.04183 -0.09165 0.000001000.00000 148 D74 0.05767 -0.09403 0.000001000.00000 149 D75 -0.00556 0.01342 0.000001000.00000 150 D76 -0.03282 0.03905 0.000001000.00000 151 D77 -0.01697 0.03666 0.000001000.00000 152 D78 -0.00082 0.01366 0.000001000.00000 153 D79 -0.00895 -0.01772 0.000001000.00000 154 D80 0.02495 -0.00241 0.000001000.00000 155 D81 0.00530 0.03892 0.000001000.00000 156 D82 -0.00283 0.00753 0.000001000.00000 157 D83 0.03108 0.02285 0.000001000.00000 158 D84 -0.02813 0.02745 0.000001000.00000 159 D85 -0.03626 -0.00393 0.000001000.00000 160 D86 -0.00235 0.01139 0.000001000.00000 RFO step: Lambda0=7.973968895D-05 Lambda=-3.63026838D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10011355 RMS(Int)= 0.00557325 Iteration 2 RMS(Cart)= 0.00661713 RMS(Int)= 0.00114241 Iteration 3 RMS(Cart)= 0.00004005 RMS(Int)= 0.00114171 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63742 0.00171 0.00000 0.00035 -0.00005 2.63737 R2 2.79909 0.00102 0.00000 0.00187 0.00204 2.80113 R3 2.25147 -0.00032 0.00000 -0.00173 -0.00173 2.24973 R4 2.63438 0.00232 0.00000 0.00136 0.00094 2.63532 R5 2.79850 0.00016 0.00000 0.00597 0.00611 2.80461 R6 2.25184 -0.00156 0.00000 -0.00267 -0.00267 2.24917 R7 2.56639 0.01430 0.00000 0.05335 0.05318 2.61957 R8 2.00734 0.00114 0.00000 0.00405 0.00405 2.01139 R9 4.22628 0.00260 0.00000 0.04668 0.04570 4.27199 R10 2.00919 0.00048 0.00000 0.00120 0.00120 2.01038 R11 4.26163 0.00060 0.00000 0.04834 0.04891 4.31054 R12 2.58872 0.00006 0.00000 -0.00570 -0.00531 2.58341 R13 2.65142 -0.00473 0.00000 -0.00878 -0.00810 2.64331 R14 2.02823 -0.00026 0.00000 -0.00045 -0.00045 2.02778 R15 2.02862 0.00045 0.00000 0.00259 0.00259 2.03122 R16 2.85753 0.00346 0.00000 0.02116 0.02102 2.87855 R17 2.61480 -0.01046 0.00000 -0.05232 -0.05206 2.56273 R18 2.03117 -0.00065 0.00000 -0.00251 -0.00251 2.02866 R19 2.86389 0.00460 0.00000 0.01901 0.01908 2.88297 R20 2.02928 -0.00072 0.00000 -0.00229 -0.00229 2.02699 R21 2.04055 -0.00069 0.00000 -0.00033 -0.00033 2.04022 R22 2.05159 -0.00044 0.00000 -0.00118 -0.00118 2.05041 R23 2.95120 -0.00290 0.00000 -0.01140 -0.01134 2.93986 R24 2.05208 -0.00715 0.00000 -0.01984 -0.01984 2.03224 R25 2.04782 0.00077 0.00000 0.00371 0.00371 2.05153 A1 1.86124 0.00031 0.00000 0.00469 0.00433 1.86557 A2 2.13676 -0.00165 0.00000 -0.00981 -0.00974 2.12702 A3 2.28479 0.00136 0.00000 0.00568 0.00577 2.29056 A4 1.92185 0.00189 0.00000 -0.00134 -0.00215 1.91970 A5 1.85494 0.00109 0.00000 0.01143 0.01109 1.86604 A6 2.14088 -0.00156 0.00000 -0.01117 -0.01108 2.12980 A7 2.28726 0.00048 0.00000 -0.00045 -0.00031 2.28694 A8 1.89461 -0.00210 0.00000 -0.01690 -0.01666 1.87795 A9 2.08361 0.00027 0.00000 0.00638 0.00596 2.08957 A10 1.66196 0.00385 0.00000 0.01425 0.01496 1.67692 A11 2.20367 0.00138 0.00000 0.01180 0.01223 2.21589 A12 1.86905 -0.00182 0.00000 0.01083 0.00801 1.87706 A13 1.60459 -0.00064 0.00000 -0.02414 -0.02247 1.58212 A14 1.88443 -0.00110 0.00000 -0.00341 -0.00484 1.87959 A15 2.08488 -0.00002 0.00000 0.01770 0.01708 2.10196 A16 1.70711 0.00327 0.00000 -0.03451 -0.03331 1.67380 A17 2.20263 0.00100 0.00000 0.01293 0.01342 2.21605 A18 1.88991 -0.00258 0.00000 -0.02816 -0.03077 1.85914 A19 1.56654 -0.00011 0.00000 0.00635 0.00733 1.57387 A20 2.07200 0.00086 0.00000 0.00704 0.00546 2.07745 A21 2.09918 -0.00023 0.00000 -0.00523 -0.00453 2.09465 A22 2.08436 -0.00042 0.00000 -0.00524 -0.00447 2.07989 A23 1.66153 -0.00274 0.00000 -0.01552 -0.01539 1.64614 A24 1.72770 -0.00195 0.00000 -0.01617 -0.01598 1.71173 A25 1.69834 0.00587 0.00000 0.00801 0.00732 1.70566 A26 2.09533 0.00168 0.00000 -0.00076 -0.00063 2.09470 A27 2.08763 -0.00279 0.00000 0.01138 0.00963 2.09726 A28 2.02042 0.00065 0.00000 -0.00040 0.00099 2.02141 A29 1.64638 -0.00234 0.00000 0.00194 0.00264 1.64901 A30 1.72038 -0.00150 0.00000 -0.02028 -0.01955 1.70083 A31 1.69585 0.00574 0.00000 0.05404 0.05240 1.74825 A32 2.09904 -0.00008 0.00000 -0.00447 -0.00421 2.09483 A33 2.09546 -0.00040 0.00000 -0.01244 -0.01459 2.08087 A34 2.01923 -0.00022 0.00000 0.00295 0.00422 2.02345 A35 2.07471 0.00228 0.00000 0.00156 -0.00021 2.07449 A36 2.08088 -0.00021 0.00000 0.00340 0.00421 2.08508 A37 2.09769 -0.00181 0.00000 0.00042 0.00116 2.09885 A38 1.93155 0.00081 0.00000 0.01586 0.01726 1.94881 A39 1.85051 0.00073 0.00000 0.01276 0.01485 1.86536 A40 1.96268 -0.00011 0.00000 0.00381 -0.00235 1.96033 A41 1.85349 0.00010 0.00000 -0.00767 -0.00875 1.84474 A42 1.94924 0.00014 0.00000 0.00841 0.01036 1.95961 A43 1.91034 -0.00168 0.00000 -0.03477 -0.03327 1.87706 A44 1.96836 -0.00095 0.00000 -0.00216 -0.00821 1.96015 A45 1.93961 0.00193 0.00000 0.02728 0.02983 1.96944 A46 1.84511 0.00080 0.00000 -0.00083 0.00026 1.84537 A47 1.94924 -0.00093 0.00000 -0.00376 -0.00248 1.94676 A48 1.89092 0.00037 0.00000 -0.00798 -0.00588 1.88504 A49 1.86379 -0.00118 0.00000 -0.01432 -0.01529 1.84851 D1 -0.10015 0.00070 0.00000 -0.06891 -0.06849 -0.16864 D2 3.06882 0.00004 0.00000 -0.08833 -0.08737 2.98145 D3 0.03749 -0.00061 0.00000 0.06919 0.06899 0.10647 D4 2.71952 -0.00057 0.00000 0.12414 0.12466 2.84417 D5 -1.92028 0.00118 0.00000 0.11480 0.11642 -1.80386 D6 -3.13468 0.00006 0.00000 0.09054 0.08997 -3.04471 D7 -0.45265 0.00010 0.00000 0.14549 0.14564 -0.30702 D8 1.19073 0.00184 0.00000 0.13614 0.13741 1.32814 D9 0.12045 -0.00043 0.00000 0.04417 0.04324 0.16369 D10 -3.03539 -0.00021 0.00000 0.03098 0.02990 -3.00549 D11 -0.09554 0.00033 0.00000 0.00197 0.00255 -0.09299 D12 -2.79763 0.00091 0.00000 -0.00334 -0.00338 -2.80101 D13 1.82423 -0.00059 0.00000 0.01549 0.01316 1.83739 D14 3.06195 0.00011 0.00000 0.01680 0.01765 3.07960 D15 0.35987 0.00069 0.00000 0.01148 0.01172 0.37159 D16 -1.30146 -0.00082 0.00000 0.03032 0.02826 -1.27320 D17 0.03524 0.00018 0.00000 -0.04341 -0.04343 -0.00818 D18 -2.60726 0.00054 0.00000 -0.10423 -0.10452 -2.71178 D19 1.86660 0.00232 0.00000 -0.09598 -0.09528 1.77132 D20 2.69905 -0.00090 0.00000 -0.04018 -0.03981 2.65924 D21 0.05655 -0.00054 0.00000 -0.10100 -0.10091 -0.04436 D22 -1.75278 0.00124 0.00000 -0.09275 -0.09167 -1.84444 D23 -1.74063 -0.00259 0.00000 -0.05732 -0.05694 -1.79757 D24 1.90005 -0.00223 0.00000 -0.11814 -0.11804 1.78202 D25 0.09073 -0.00045 0.00000 -0.10989 -0.10879 -0.01807 D26 -3.02381 0.00023 0.00000 0.09213 0.09250 -2.93131 D27 1.13870 0.00111 0.00000 0.09996 0.09969 1.23840 D28 -0.91104 0.00032 0.00000 0.08867 0.08758 -0.82346 D29 -1.08221 -0.00100 0.00000 0.08164 0.08202 -1.00018 D30 3.08031 -0.00013 0.00000 0.08947 0.08921 -3.11366 D31 1.03056 -0.00092 0.00000 0.07817 0.07710 1.10767 D32 1.16953 -0.00031 0.00000 0.08741 0.08810 1.25764 D33 -0.95113 0.00056 0.00000 0.09525 0.09530 -0.85584 D34 -3.00088 -0.00023 0.00000 0.08395 0.08318 -2.91770 D35 2.88377 -0.00145 0.00000 0.06480 0.06470 2.94847 D36 -1.27763 -0.00078 0.00000 0.05697 0.05755 -1.22008 D37 0.77558 0.00090 0.00000 0.05484 0.05669 0.83227 D38 0.93043 -0.00086 0.00000 0.09062 0.09037 1.02080 D39 3.05221 -0.00019 0.00000 0.08279 0.08322 3.13543 D40 -1.17776 0.00148 0.00000 0.08066 0.08236 -1.09541 D41 -1.30991 -0.00124 0.00000 0.08116 0.08066 -1.22925 D42 0.81187 -0.00057 0.00000 0.07333 0.07351 0.88538 D43 2.86508 0.00110 0.00000 0.07121 0.07265 2.93773 D44 -1.16177 -0.00375 0.00000 -0.00508 -0.00467 -1.16644 D45 -2.96867 -0.00015 0.00000 0.02374 0.02365 -2.94502 D46 0.60899 0.00089 0.00000 -0.00264 -0.00344 0.60554 D47 1.72799 -0.00286 0.00000 -0.02114 -0.02067 1.70732 D48 -0.07892 0.00075 0.00000 0.00768 0.00765 -0.07127 D49 -2.78445 0.00179 0.00000 -0.01870 -0.01944 -2.80389 D50 0.03076 -0.00032 0.00000 -0.05607 -0.05620 -0.02544 D51 2.91266 0.00051 0.00000 -0.03314 -0.03303 2.87963 D52 -2.86118 -0.00124 0.00000 -0.04013 -0.04031 -2.90149 D53 0.02073 -0.00041 0.00000 -0.01720 -0.01715 0.00358 D54 -1.08992 -0.00036 0.00000 0.10895 0.10929 -0.98063 D55 -3.09257 -0.00128 0.00000 0.10321 0.10256 -2.99001 D56 1.10353 0.00037 0.00000 0.13535 0.13506 1.23859 D57 -2.83963 -0.00002 0.00000 0.11971 0.12070 -2.71893 D58 1.44090 -0.00094 0.00000 0.11396 0.11397 1.55487 D59 -0.64618 0.00071 0.00000 0.14610 0.14647 -0.49971 D60 0.71996 0.00068 0.00000 0.09467 0.09521 0.81517 D61 -1.28269 -0.00023 0.00000 0.08893 0.08848 -1.19421 D62 2.91342 0.00141 0.00000 0.12107 0.12098 3.03440 D63 1.16481 0.00362 0.00000 0.03505 0.03414 1.19895 D64 -1.71453 0.00253 0.00000 0.01144 0.01033 -1.70420 D65 2.95458 0.00039 0.00000 0.01146 0.01195 2.96653 D66 0.07524 -0.00070 0.00000 -0.01214 -0.01186 0.06338 D67 -0.59547 -0.00162 0.00000 -0.02704 -0.02569 -0.62116 D68 2.80838 -0.00271 0.00000 -0.05065 -0.04950 2.75888 D69 -1.24180 0.00097 0.00000 0.13000 0.13142 -1.11038 D70 0.96243 0.00053 0.00000 0.14522 0.14582 1.10825 D71 2.97820 0.00054 0.00000 0.14138 0.14279 3.12099 D72 0.49038 0.00161 0.00000 0.16232 0.16251 0.65289 D73 2.69461 0.00117 0.00000 0.17754 0.17691 2.87152 D74 -1.57280 0.00118 0.00000 0.17370 0.17389 -1.39891 D75 -3.04176 -0.00027 0.00000 0.12404 0.12469 -2.91707 D76 -0.83753 -0.00072 0.00000 0.13925 0.13909 -0.69844 D77 1.17825 -0.00071 0.00000 0.13541 0.13607 1.31431 D78 0.10128 -0.00044 0.00000 -0.20182 -0.20089 -0.09961 D79 -2.09778 -0.00153 0.00000 -0.23377 -0.23253 -2.33031 D80 2.13743 0.00023 0.00000 -0.20917 -0.20897 1.92846 D81 2.28509 0.00066 0.00000 -0.17113 -0.17126 2.11383 D82 0.08602 -0.00042 0.00000 -0.20308 -0.20290 -0.11687 D83 -1.96195 0.00133 0.00000 -0.17848 -0.17933 -2.14128 D84 -1.95065 -0.00019 0.00000 -0.19741 -0.19658 -2.14724 D85 2.13347 -0.00127 0.00000 -0.22936 -0.22822 1.90525 D86 0.08550 0.00048 0.00000 -0.20476 -0.20466 -0.11916 Item Value Threshold Converged? Maximum Force 0.014297 0.000450 NO RMS Force 0.002164 0.000300 NO Maximum Displacement 0.445145 0.001800 NO RMS Displacement 0.100872 0.001200 NO Predicted change in Energy=-3.124106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.585192 -1.152034 -0.338930 2 8 0 2.088290 -0.017217 0.298945 3 6 0 1.567878 1.132915 -0.293632 4 6 0 0.501262 0.692943 -1.227129 5 6 0 0.508336 -0.693094 -1.248298 6 1 0 0.180650 1.343278 -2.006348 7 1 0 0.159793 -1.322787 -2.031739 8 8 0 1.956778 2.221089 -0.008617 9 8 0 2.009785 -2.240857 -0.112010 10 6 0 -2.172200 -0.710685 -0.651687 11 6 0 -1.221237 -1.370868 0.075458 12 6 0 -1.233670 1.346002 0.066709 13 6 0 -2.165937 0.688008 -0.666121 14 1 0 -2.747909 -1.238723 -1.387338 15 1 0 -1.094714 -2.431760 -0.042254 16 1 0 -1.105675 2.405119 -0.053033 17 1 0 -2.737691 1.210591 -1.408117 18 6 0 -0.716960 -0.784174 1.387640 19 1 0 0.270711 -1.145243 1.632077 20 1 0 -1.368299 -1.157996 2.170781 21 6 0 -0.799448 0.769172 1.410649 22 1 0 0.111074 1.207535 1.778484 23 1 0 -1.573275 1.053685 2.116921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395637 0.000000 3 C 2.285463 1.394553 0.000000 4 C 2.316838 2.313415 1.484136 0.000000 5 C 1.482294 2.312364 2.316964 1.386217 0.000000 6 H 3.313548 3.287007 2.214058 1.064383 2.197459 7 H 2.219577 3.294800 3.321776 2.197082 1.063849 8 O 3.409566 2.263162 1.190210 2.436909 3.482421 9 O 1.190507 2.262658 3.407433 3.482285 2.437431 10 C 3.796129 4.419997 4.185122 3.073875 2.746184 11 C 2.845285 3.582638 3.766208 2.987148 2.281038 12 C 3.788232 3.598294 2.832653 2.260639 2.986928 13 C 4.190915 4.418953 3.778633 2.725565 3.065633 14 H 4.458973 5.265402 5.044490 3.783400 3.304569 15 H 2.984562 4.009733 4.456399 3.703355 2.654670 16 H 4.469434 4.024055 2.970569 2.625318 3.692237 17 H 5.041078 5.264187 4.448149 3.285047 3.766463 18 C 2.901080 3.105304 3.423798 3.240827 2.908233 19 H 2.369128 2.520570 3.252845 3.406925 2.925314 20 H 3.875795 4.093061 4.465729 4.297327 3.927848 21 C 3.526835 3.192699 2.939578 2.942029 3.304319 22 H 3.496288 2.756526 2.534071 3.074209 3.596056 23 H 4.568622 4.225982 3.960289 3.951773 4.325395 6 7 8 9 10 6 H 0.000000 7 H 2.666267 0.000000 8 O 2.813559 4.458839 0.000000 9 O 4.447502 2.819696 4.463459 0.000000 10 C 3.404375 2.778021 5.104635 4.485719 0.000000 11 C 3.696728 2.519888 4.796771 3.351347 1.367081 12 C 2.509556 3.669831 3.309140 4.839163 2.372108 13 C 2.780658 3.364109 4.447407 5.130491 1.398781 14 H 3.953019 2.979438 6.000438 5.026568 1.073055 15 H 4.442424 2.600319 5.564328 3.111146 2.120019 16 H 2.568576 4.406129 3.068299 5.594164 3.347253 17 H 2.981979 3.899015 5.001774 6.010899 2.140857 18 C 4.104987 3.570848 4.257936 3.435988 2.506388 19 H 4.408966 3.669792 4.106932 2.695660 3.372274 20 H 5.109209 4.474750 5.217674 4.218432 2.968614 21 C 3.600842 4.140830 3.423326 4.389824 2.885768 22 H 3.787905 4.574134 2.761820 4.366976 3.846900 23 H 4.490152 5.085521 4.282758 5.353546 3.337199 11 12 13 14 15 11 C 0.000000 12 C 2.716913 0.000000 13 C 2.383562 1.356141 0.000000 14 H 2.118481 3.329861 2.138021 0.000000 15 H 1.074875 3.781887 3.357034 2.442466 0.000000 16 H 3.779940 1.073522 2.109148 4.213655 4.836904 17 H 3.341340 2.110812 1.072639 2.449423 4.222756 18 C 1.523262 2.559199 2.912866 3.468699 2.214009 19 H 2.167920 3.304519 3.818347 4.270559 2.514537 20 H 2.111236 3.273416 3.477350 3.817073 2.568043 21 C 2.557423 1.525601 2.487339 3.956877 3.527616 22 H 3.365043 2.181212 3.380944 4.917356 4.244229 23 H 3.189037 2.098607 2.868848 4.349106 4.127878 16 17 18 19 20 16 H 0.000000 17 H 2.434466 0.000000 18 C 3.521112 3.984809 0.000000 19 H 4.164026 4.882951 1.079636 0.000000 20 H 4.208338 4.504880 1.085031 1.725317 0.000000 21 C 2.216408 3.449214 1.555705 2.204372 2.148340 22 H 2.503826 4.274330 2.192100 2.362728 2.817476 23 H 2.598793 3.715693 2.154728 2.910437 2.221812 21 22 23 21 C 0.000000 22 H 1.075414 0.000000 23 H 1.085622 1.724889 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476036 1.110650 -0.197196 2 8 0 -1.930602 -0.051615 0.427554 3 6 0 -1.399067 -1.173492 -0.207774 4 6 0 -0.372582 -0.683932 -1.161356 5 6 0 -0.415655 0.701558 -1.148737 6 1 0 -0.059058 -1.307185 -1.965202 7 1 0 -0.107012 1.358372 -1.926627 8 8 0 -1.751325 -2.277875 0.062138 9 8 0 -1.921259 2.182343 0.068434 10 6 0 2.280288 0.775454 -0.631094 11 6 0 1.335088 1.393239 0.139522 12 6 0 1.416575 -1.321419 0.064619 13 6 0 2.309287 -0.622199 -0.679205 14 1 0 2.819952 1.335512 -1.370381 15 1 0 1.178052 2.452915 0.051313 16 1 0 1.312105 -2.380430 -0.076913 17 1 0 2.871617 -1.112066 -1.450158 18 6 0 0.885636 0.762916 1.451396 19 1 0 -0.103130 1.092127 1.733492 20 1 0 1.550481 1.135228 2.223833 21 6 0 1.008390 -0.787844 1.434342 22 1 0 0.120824 -1.258440 1.818115 23 1 0 1.810115 -1.068445 2.110415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022560 0.8973618 0.6872890 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8776630202 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997769 -0.035736 -0.007524 -0.055895 Ang= -7.66 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602467316 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173470 -0.000391046 -0.001311260 2 8 0.000687960 0.000353883 -0.003430112 3 6 -0.002755835 -0.000300970 0.002350114 4 6 0.002660258 -0.014080735 0.000214288 5 6 0.000048281 0.014550119 0.001804630 6 1 -0.000380572 -0.000992035 0.000619688 7 1 0.001263048 0.000710447 0.000071477 8 8 0.000233969 0.002182615 -0.000209813 9 8 -0.000953145 -0.001929000 0.000314300 10 6 0.000159212 -0.000860606 -0.002281112 11 6 0.000554759 -0.002237811 0.004511960 12 6 0.008616163 0.009492976 0.010926730 13 6 -0.007535498 -0.005767082 -0.005540796 14 1 -0.000338937 -0.000387745 0.000331232 15 1 -0.000122872 0.000569658 0.000051988 16 1 0.000116584 0.000523905 0.000292040 17 1 -0.000059982 -0.000201670 -0.000738371 18 6 -0.000938491 -0.002071180 0.000701912 19 1 -0.000983063 0.001263315 -0.000624108 20 1 -0.000780118 -0.002004086 -0.001787012 21 6 -0.003053685 -0.001333045 -0.002437423 22 1 0.003838887 0.002131841 -0.002623980 23 1 -0.000103453 0.000778253 -0.001206371 ------------------------------------------------------------------- Cartesian Forces: Max 0.014550119 RMS 0.003731124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010894632 RMS 0.001602326 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 18 19 23 26 27 28 29 35 38 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 --- -0.06542 0.00042 0.00143 0.00774 0.01371 Eigenvalues --- 0.01494 0.01819 0.02111 0.02351 0.02507 Eigenvalues --- 0.02781 0.03108 0.03438 0.03623 0.04542 Eigenvalues --- 0.04697 0.04962 0.05405 0.05500 0.06471 Eigenvalues --- 0.06960 0.07201 0.07383 0.07567 0.08302 Eigenvalues --- 0.09108 0.09169 0.10321 0.10743 0.10932 Eigenvalues --- 0.11950 0.13056 0.14492 0.14528 0.15456 Eigenvalues --- 0.15922 0.20427 0.21591 0.23510 0.24847 Eigenvalues --- 0.24995 0.26739 0.27786 0.29522 0.30549 Eigenvalues --- 0.34222 0.35737 0.35826 0.35840 0.35885 Eigenvalues --- 0.35986 0.36032 0.36065 0.36167 0.37012 Eigenvalues --- 0.37069 0.40243 0.42066 0.44490 0.57775 Eigenvalues --- 0.60827 1.10358 1.118541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 R17 1 0.58350 0.53502 0.19345 -0.17673 -0.16071 D20 D67 D46 D49 D72 1 0.13634 0.12819 -0.11833 -0.11367 -0.11291 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07408 -0.00684 0.00179 -0.06542 2 R2 -0.00163 0.00655 0.00087 0.00042 3 R3 -0.00007 -0.00805 0.00048 0.00143 4 R4 0.07529 -0.00631 -0.00053 0.00774 5 R5 -0.00079 0.00492 0.00015 0.01371 6 R6 -0.00005 -0.00704 0.00005 0.01494 7 R7 -0.00457 -0.17673 -0.00087 0.01819 8 R8 0.00107 -0.00376 -0.00080 0.02111 9 R9 -0.39800 0.58350 0.00039 0.02351 10 R10 0.00110 -0.00463 -0.00040 0.02507 11 R11 -0.41761 0.53502 -0.00019 0.02781 12 R12 0.01569 -0.09912 0.00109 0.03108 13 R13 -0.24130 0.19345 -0.00031 0.03438 14 R14 -0.00012 0.00285 0.00107 0.03623 15 R15 0.00032 0.00023 0.00080 0.04542 16 R16 -0.02336 -0.00909 0.00070 0.04697 17 R17 0.01640 -0.16071 0.00069 0.04962 18 R18 0.00040 -0.00189 0.00018 0.05405 19 R19 -0.02515 0.00034 -0.00102 0.05500 20 R20 -0.00009 0.00209 -0.00173 0.06471 21 R21 0.00023 0.00233 -0.00117 0.06960 22 R22 -0.00023 0.00078 -0.00061 0.07201 23 R23 -0.08606 0.01570 0.00043 0.07383 24 R24 0.00051 0.00604 0.00069 0.07567 25 R25 -0.00027 0.00089 0.00135 0.08302 26 A1 -0.07809 -0.00136 0.00266 0.09108 27 A2 0.06651 -0.00379 0.00090 0.09169 28 A3 0.01064 0.00546 0.00013 0.10321 29 A4 0.04171 -0.02816 -0.00234 0.10743 30 A5 -0.07765 -0.00107 0.00254 0.10932 31 A6 0.06527 -0.00617 -0.00326 0.11950 32 A7 0.00929 0.00765 0.00237 0.13056 33 A8 0.03524 0.02213 0.00295 0.14492 34 A9 -0.14363 0.01063 0.00014 0.14528 35 A10 0.04535 -0.04886 0.00064 0.15456 36 A11 0.06223 0.02433 -0.00028 0.15922 37 A12 0.04022 -0.00629 0.00080 0.20427 38 A13 -0.00255 -0.06493 0.00198 0.21591 39 A14 0.03617 0.02279 0.00493 0.23510 40 A15 -0.14137 0.00882 -0.00150 0.24847 41 A16 0.05081 -0.07033 0.00029 0.24995 42 A17 0.06194 0.01659 -0.00583 0.26739 43 A18 0.02472 -0.00086 -0.00855 0.27786 44 A19 0.00929 -0.04157 0.00080 0.29522 45 A20 0.05523 0.01102 -0.00029 0.30549 46 A21 -0.00858 0.01001 -0.00448 0.34222 47 A22 -0.04878 -0.01922 -0.00302 0.35737 48 A23 0.02326 -0.03773 -0.00007 0.35826 49 A24 0.03151 -0.01668 -0.00065 0.35840 50 A25 0.03113 -0.06212 -0.00075 0.35885 51 A26 0.06911 0.01630 0.00197 0.35986 52 A27 -0.13066 0.02581 -0.00193 0.36032 53 A28 0.02712 0.00407 0.00326 0.36065 54 A29 0.01833 -0.03634 0.00022 0.36167 55 A30 0.04830 -0.00747 -0.00116 0.37012 56 A31 0.02149 -0.08188 -0.00008 0.37069 57 A32 0.06838 0.00220 0.00981 0.40243 58 A33 -0.13198 0.03979 0.00591 0.42066 59 A34 0.02622 0.01209 0.00089 0.44490 60 A35 0.05510 0.01320 0.00042 0.57775 61 A36 -0.04856 -0.01136 -0.00453 0.60827 62 A37 -0.00900 0.00544 -0.00036 1.10358 63 A38 0.01870 0.00497 0.00229 1.11854 64 A39 0.01327 -0.01003 0.000001000.00000 65 A40 0.02506 0.01285 0.000001000.00000 66 A41 -0.00089 0.00022 0.000001000.00000 67 A42 -0.04685 -0.00047 0.000001000.00000 68 A43 -0.00899 -0.00968 0.000001000.00000 69 A44 0.02276 0.02881 0.000001000.00000 70 A45 0.01653 0.00121 0.000001000.00000 71 A46 0.01704 -0.01419 0.000001000.00000 72 A47 -0.04464 -0.00143 0.000001000.00000 73 A48 -0.00927 -0.02095 0.000001000.00000 74 A49 -0.00147 0.00270 0.000001000.00000 75 D1 -0.22232 0.07934 0.000001000.00000 76 D2 -0.12018 0.04620 0.000001000.00000 77 D3 0.13018 -0.04902 0.000001000.00000 78 D4 0.05546 0.06240 0.000001000.00000 79 D5 0.07657 -0.02680 0.000001000.00000 80 D6 0.01513 -0.01166 0.000001000.00000 81 D7 -0.05959 0.09976 0.000001000.00000 82 D8 -0.03848 0.01056 0.000001000.00000 83 D9 0.22301 -0.07469 0.000001000.00000 84 D10 0.11857 -0.06085 0.000001000.00000 85 D11 -0.13184 0.03743 0.000001000.00000 86 D12 -0.06129 -0.08485 0.000001000.00000 87 D13 -0.06322 0.01732 0.000001000.00000 88 D14 -0.01546 0.02220 0.000001000.00000 89 D15 0.05509 -0.10008 0.000001000.00000 90 D16 0.05315 0.00209 0.000001000.00000 91 D17 0.00045 0.00706 0.000001000.00000 92 D18 0.14306 -0.11161 0.000001000.00000 93 D19 0.08004 -0.06312 0.000001000.00000 94 D20 -0.14388 0.13634 0.000001000.00000 95 D21 -0.00127 0.01766 0.000001000.00000 96 D22 -0.06429 0.06616 0.000001000.00000 97 D23 -0.08016 0.05558 0.000001000.00000 98 D24 0.06244 -0.06309 0.000001000.00000 99 D25 -0.00058 -0.01460 0.000001000.00000 100 D26 0.01332 -0.00117 0.000001000.00000 101 D27 -0.06851 0.00512 0.000001000.00000 102 D28 -0.11435 0.01452 0.000001000.00000 103 D29 0.07770 0.00267 0.000001000.00000 104 D30 -0.00413 0.00896 0.000001000.00000 105 D31 -0.04997 0.01836 0.000001000.00000 106 D32 0.15511 0.00017 0.000001000.00000 107 D33 0.07328 0.00646 0.000001000.00000 108 D34 0.02744 0.01586 0.000001000.00000 109 D35 -0.01521 0.00774 0.000001000.00000 110 D36 0.06602 0.01357 0.000001000.00000 111 D37 0.10845 -0.00036 0.000001000.00000 112 D38 -0.07728 0.00861 0.000001000.00000 113 D39 0.00395 0.01443 0.000001000.00000 114 D40 0.04638 0.00051 0.000001000.00000 115 D41 -0.15321 0.00700 0.000001000.00000 116 D42 -0.07197 0.01282 0.000001000.00000 117 D43 -0.02955 -0.00110 0.000001000.00000 118 D44 0.05998 -0.02755 0.000001000.00000 119 D45 -0.00480 0.01163 0.000001000.00000 120 D46 0.08510 -0.11833 0.000001000.00000 121 D47 0.04358 -0.02290 0.000001000.00000 122 D48 -0.02120 0.01628 0.000001000.00000 123 D49 0.06870 -0.11367 0.000001000.00000 124 D50 0.00280 -0.00682 0.000001000.00000 125 D51 -0.00992 0.02815 0.000001000.00000 126 D52 0.01300 -0.01592 0.000001000.00000 127 D53 0.00028 0.01905 0.000001000.00000 128 D54 -0.02469 0.02100 0.000001000.00000 129 D55 -0.04108 0.02398 0.000001000.00000 130 D56 -0.05241 0.03483 0.000001000.00000 131 D57 -0.04039 0.09749 0.000001000.00000 132 D58 -0.05679 0.10047 0.000001000.00000 133 D59 -0.06811 0.11132 0.000001000.00000 134 D60 0.03438 -0.02973 0.000001000.00000 135 D61 0.01799 -0.02675 0.000001000.00000 136 D62 0.00666 -0.01590 0.000001000.00000 137 D63 -0.07716 0.01978 0.000001000.00000 138 D64 -0.05894 -0.01315 0.000001000.00000 139 D65 0.00386 -0.01053 0.000001000.00000 140 D66 0.02207 -0.04346 0.000001000.00000 141 D67 -0.08372 0.12819 0.000001000.00000 142 D68 -0.06550 0.09526 0.000001000.00000 143 D69 0.06459 -0.03201 0.000001000.00000 144 D70 0.03638 -0.00880 0.000001000.00000 145 D71 0.05327 -0.01345 0.000001000.00000 146 D72 0.06076 -0.11291 0.000001000.00000 147 D73 0.03255 -0.08969 0.000001000.00000 148 D74 0.04943 -0.09434 0.000001000.00000 149 D75 -0.01063 0.01744 0.000001000.00000 150 D76 -0.03884 0.04065 0.000001000.00000 151 D77 -0.02196 0.03600 0.000001000.00000 152 D78 0.00074 0.00400 0.000001000.00000 153 D79 -0.00343 -0.02002 0.000001000.00000 154 D80 0.02863 -0.00997 0.000001000.00000 155 D81 0.00824 0.02089 0.000001000.00000 156 D82 0.00407 -0.00313 0.000001000.00000 157 D83 0.03613 0.00692 0.000001000.00000 158 D84 -0.02407 0.01501 0.000001000.00000 159 D85 -0.02825 -0.00902 0.000001000.00000 160 D86 0.00381 0.00103 0.000001000.00000 RFO step: Lambda0=4.915300471D-05 Lambda=-2.10246164D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02642004 RMS(Int)= 0.00064198 Iteration 2 RMS(Cart)= 0.00072584 RMS(Int)= 0.00014974 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00014974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63737 -0.00059 0.00000 0.00092 0.00083 2.63820 R2 2.80113 -0.00139 0.00000 -0.00156 -0.00148 2.79965 R3 2.24973 0.00148 0.00000 0.00098 0.00098 2.25071 R4 2.63532 -0.00106 0.00000 0.00157 0.00143 2.63675 R5 2.80461 -0.00072 0.00000 -0.00233 -0.00232 2.80229 R6 2.24917 0.00202 0.00000 0.00182 0.00182 2.25099 R7 2.61957 -0.01007 0.00000 -0.01985 -0.01967 2.59990 R8 2.01139 -0.00095 0.00000 -0.00157 -0.00157 2.00982 R9 4.27199 -0.00003 0.00000 -0.00888 -0.00889 4.26309 R10 2.01038 -0.00089 0.00000 -0.00054 -0.00054 2.00984 R11 4.31054 0.00187 0.00000 -0.03772 -0.03768 4.27286 R12 2.58341 0.00103 0.00000 0.00604 0.00597 2.58938 R13 2.64331 -0.00015 0.00000 -0.00198 -0.00202 2.64130 R14 2.02778 0.00015 0.00000 0.00019 0.00019 2.02797 R15 2.03122 -0.00058 0.00000 -0.00150 -0.00150 2.02972 R16 2.87855 -0.00223 0.00000 -0.00611 -0.00611 2.87244 R17 2.56273 0.01089 0.00000 0.02245 0.02249 2.58522 R18 2.02866 0.00050 0.00000 0.00058 0.00058 2.02924 R19 2.88297 -0.00469 0.00000 -0.01112 -0.01112 2.87185 R20 2.02699 0.00044 0.00000 0.00094 0.00094 2.02793 R21 2.04022 -0.00146 0.00000 -0.00186 -0.00186 2.03836 R22 2.05041 -0.00013 0.00000 -0.00055 -0.00055 2.04986 R23 2.93986 0.00298 0.00000 0.00311 0.00311 2.94297 R24 2.03224 0.00322 0.00000 0.00621 0.00621 2.03845 R25 2.05153 -0.00051 0.00000 -0.00132 -0.00132 2.05021 A1 1.86557 -0.00081 0.00000 -0.00250 -0.00287 1.86270 A2 2.12702 0.00172 0.00000 0.00454 0.00471 2.13174 A3 2.29056 -0.00091 0.00000 -0.00210 -0.00193 2.28863 A4 1.91970 -0.00096 0.00000 0.00461 0.00375 1.92345 A5 1.86604 -0.00107 0.00000 -0.00118 -0.00167 1.86437 A6 2.12980 0.00152 0.00000 0.00153 0.00176 2.13156 A7 2.28694 -0.00041 0.00000 -0.00011 0.00012 2.28706 A8 1.87795 0.00157 0.00000 0.00475 0.00447 1.88242 A9 2.08957 -0.00061 0.00000 -0.00164 -0.00155 2.08803 A10 1.67692 -0.00186 0.00000 0.02154 0.02162 1.69854 A11 2.21589 -0.00078 0.00000 -0.00733 -0.00719 2.20870 A12 1.87706 0.00176 0.00000 0.00145 0.00129 1.87835 A13 1.58212 -0.00052 0.00000 -0.01094 -0.01098 1.57114 A14 1.87959 0.00139 0.00000 0.00648 0.00612 1.88572 A15 2.10196 -0.00134 0.00000 -0.01395 -0.01414 2.08782 A16 1.67380 -0.00084 0.00000 0.01009 0.01002 1.68382 A17 2.21605 -0.00020 0.00000 -0.00816 -0.00831 2.20773 A18 1.85914 0.00128 0.00000 0.01004 0.01000 1.86914 A19 1.57387 -0.00030 0.00000 0.01382 0.01399 1.58786 A20 2.07745 0.00016 0.00000 -0.00030 -0.00052 2.07694 A21 2.09465 -0.00027 0.00000 -0.00026 -0.00019 2.09446 A22 2.07989 0.00008 0.00000 0.00343 0.00351 2.08340 A23 1.64614 0.00036 0.00000 -0.00725 -0.00709 1.63905 A24 1.71173 0.00107 0.00000 0.00537 0.00535 1.71708 A25 1.70566 -0.00193 0.00000 0.01389 0.01367 1.71933 A26 2.09470 -0.00131 0.00000 -0.00059 -0.00058 2.09412 A27 2.09726 0.00114 0.00000 -0.00569 -0.00580 2.09146 A28 2.02141 0.00036 0.00000 0.00165 0.00169 2.02310 A29 1.64901 -0.00035 0.00000 -0.00133 -0.00125 1.64776 A30 1.70083 0.00098 0.00000 0.01380 0.01382 1.71465 A31 1.74825 -0.00146 0.00000 -0.02566 -0.02569 1.72256 A32 2.09483 0.00032 0.00000 -0.00125 -0.00129 2.09354 A33 2.08087 -0.00071 0.00000 0.00519 0.00491 2.08578 A34 2.02345 0.00074 0.00000 0.00166 0.00187 2.02532 A35 2.07449 -0.00134 0.00000 0.00169 0.00160 2.07609 A36 2.08508 0.00015 0.00000 -0.00076 -0.00071 2.08438 A37 2.09885 0.00101 0.00000 -0.00248 -0.00245 2.09640 A38 1.94881 0.00014 0.00000 -0.00303 -0.00297 1.94584 A39 1.86536 -0.00151 0.00000 -0.01172 -0.01151 1.85385 A40 1.96033 0.00006 0.00000 0.00495 0.00434 1.96467 A41 1.84474 0.00030 0.00000 0.01039 0.01034 1.85508 A42 1.95961 -0.00110 0.00000 -0.01438 -0.01414 1.94546 A43 1.87706 0.00220 0.00000 0.01512 0.01528 1.89234 A44 1.96015 0.00092 0.00000 0.00511 0.00444 1.96459 A45 1.96944 -0.00216 0.00000 -0.02493 -0.02464 1.94481 A46 1.84537 -0.00102 0.00000 0.00549 0.00552 1.85088 A47 1.94676 0.00077 0.00000 0.00063 0.00065 1.94741 A48 1.88504 0.00052 0.00000 0.00800 0.00816 1.89320 A49 1.84851 0.00101 0.00000 0.00781 0.00773 1.85624 D1 -0.16864 0.00058 0.00000 0.06237 0.06236 -0.10627 D2 2.98145 0.00056 0.00000 0.06894 0.06895 3.05041 D3 0.10647 0.00009 0.00000 -0.03402 -0.03406 0.07241 D4 2.84417 -0.00024 0.00000 -0.07019 -0.07011 2.77406 D5 -1.80386 -0.00128 0.00000 -0.05001 -0.05007 -1.85393 D6 -3.04471 0.00012 0.00000 -0.04139 -0.04142 -3.08614 D7 -0.30702 -0.00020 0.00000 -0.07756 -0.07747 -0.38449 D8 1.32814 -0.00125 0.00000 -0.05738 -0.05744 1.27070 D9 0.16369 -0.00089 0.00000 -0.06523 -0.06525 0.09844 D10 -3.00549 0.00017 0.00000 -0.05691 -0.05689 -3.06239 D11 -0.09299 0.00073 0.00000 0.04240 0.04242 -0.05058 D12 -2.80101 0.00052 0.00000 0.05279 0.05282 -2.74819 D13 1.83739 0.00229 0.00000 0.05323 0.05328 1.89066 D14 3.07960 -0.00051 0.00000 0.03302 0.03300 3.11261 D15 0.37159 -0.00072 0.00000 0.04340 0.04341 0.41500 D16 -1.27320 0.00105 0.00000 0.04384 0.04387 -1.22933 D17 -0.00818 -0.00050 0.00000 -0.00507 -0.00507 -0.01325 D18 -2.71178 0.00015 0.00000 0.03553 0.03552 -2.67626 D19 1.77132 -0.00043 0.00000 0.01246 0.01243 1.78375 D20 2.65924 -0.00015 0.00000 -0.01424 -0.01424 2.64500 D21 -0.04436 0.00051 0.00000 0.02636 0.02635 -0.01801 D22 -1.84444 -0.00007 0.00000 0.00330 0.00326 -1.84119 D23 -1.79757 0.00026 0.00000 -0.03166 -0.03168 -1.82924 D24 1.78202 0.00091 0.00000 0.00894 0.00891 1.79093 D25 -0.01807 0.00034 0.00000 -0.01412 -0.01418 -0.03224 D26 -2.93131 -0.00071 0.00000 0.00434 0.00433 -2.92698 D27 1.23840 -0.00114 0.00000 0.00353 0.00351 1.24191 D28 -0.82346 -0.00182 0.00000 0.00430 0.00423 -0.81923 D29 -1.00018 0.00069 0.00000 0.01792 0.01778 -0.98240 D30 -3.11366 0.00026 0.00000 0.01711 0.01696 -3.09670 D31 1.10767 -0.00042 0.00000 0.01788 0.01768 1.12535 D32 1.25764 0.00011 0.00000 0.00581 0.00581 1.26345 D33 -0.85584 -0.00031 0.00000 0.00500 0.00499 -0.85085 D34 -2.91770 -0.00100 0.00000 0.00576 0.00571 -2.91199 D35 2.94847 0.00257 0.00000 0.02957 0.02948 2.97795 D36 -1.22008 0.00149 0.00000 0.02837 0.02830 -1.19178 D37 0.83227 0.00165 0.00000 0.03451 0.03459 0.86686 D38 1.02080 0.00111 0.00000 0.01687 0.01697 1.03777 D39 3.13543 0.00003 0.00000 0.01567 0.01579 -3.13197 D40 -1.09541 0.00019 0.00000 0.02180 0.02208 -1.07333 D41 -1.22925 0.00112 0.00000 0.01786 0.01780 -1.21144 D42 0.88538 0.00004 0.00000 0.01666 0.01663 0.90201 D43 2.93773 0.00021 0.00000 0.02279 0.02291 2.96064 D44 -1.16644 0.00158 0.00000 -0.00935 -0.00929 -1.17573 D45 -2.94502 0.00037 0.00000 -0.01113 -0.01116 -2.95618 D46 0.60554 -0.00023 0.00000 0.00141 0.00129 0.60684 D47 1.70732 0.00146 0.00000 0.00323 0.00331 1.71063 D48 -0.07127 0.00025 0.00000 0.00145 0.00145 -0.06982 D49 -2.80389 -0.00036 0.00000 0.01400 0.01390 -2.78999 D50 -0.02544 0.00038 0.00000 0.01431 0.01433 -0.01111 D51 2.87963 -0.00032 0.00000 0.00670 0.00677 2.88639 D52 -2.90149 0.00056 0.00000 0.00241 0.00238 -2.89911 D53 0.00358 -0.00014 0.00000 -0.00520 -0.00519 -0.00161 D54 -0.98063 -0.00013 0.00000 -0.02918 -0.02909 -1.00973 D55 -2.99001 0.00031 0.00000 -0.03322 -0.03325 -3.02327 D56 1.23859 -0.00145 0.00000 -0.04707 -0.04705 1.19154 D57 -2.71893 0.00035 0.00000 -0.02778 -0.02765 -2.74658 D58 1.55487 0.00080 0.00000 -0.03182 -0.03181 1.52306 D59 -0.49971 -0.00097 0.00000 -0.04567 -0.04561 -0.54532 D60 0.81517 0.00016 0.00000 -0.01532 -0.01527 0.79991 D61 -1.19421 0.00060 0.00000 -0.01937 -0.01943 -1.21363 D62 3.03440 -0.00116 0.00000 -0.03322 -0.03323 3.00117 D63 1.19895 -0.00169 0.00000 -0.01822 -0.01819 1.18076 D64 -1.70420 -0.00086 0.00000 -0.01080 -0.01082 -1.71502 D65 2.96653 -0.00069 0.00000 -0.00311 -0.00301 2.96352 D66 0.06338 0.00013 0.00000 0.00432 0.00436 0.06774 D67 -0.62116 0.00038 0.00000 0.01137 0.01149 -0.60967 D68 2.75888 0.00121 0.00000 0.01879 0.01886 2.77774 D69 -1.11038 0.00063 0.00000 -0.03847 -0.03837 -1.14875 D70 1.10825 0.00066 0.00000 -0.05410 -0.05401 1.05423 D71 3.12099 0.00015 0.00000 -0.05418 -0.05407 3.06692 D72 0.65289 -0.00087 0.00000 -0.05405 -0.05400 0.59889 D73 2.87152 -0.00085 0.00000 -0.06968 -0.06965 2.80187 D74 -1.39891 -0.00136 0.00000 -0.06976 -0.06970 -1.46862 D75 -2.91707 0.00008 0.00000 -0.04093 -0.04088 -2.95795 D76 -0.69844 0.00010 0.00000 -0.05655 -0.05653 -0.75496 D77 1.31431 -0.00041 0.00000 -0.05663 -0.05658 1.25773 D78 -0.09961 0.00016 0.00000 0.06357 0.06373 -0.03588 D79 -2.33031 0.00170 0.00000 0.09266 0.09285 -2.23747 D80 1.92846 -0.00025 0.00000 0.07808 0.07816 2.00663 D81 2.11383 -0.00050 0.00000 0.05172 0.05176 2.16559 D82 -0.11687 0.00104 0.00000 0.08081 0.08088 -0.03600 D83 -2.14128 -0.00091 0.00000 0.06623 0.06619 -2.07509 D84 -2.14724 0.00060 0.00000 0.06561 0.06568 -2.08155 D85 1.90525 0.00214 0.00000 0.09470 0.09480 2.00005 D86 -0.11916 0.00019 0.00000 0.08013 0.08012 -0.03904 Item Value Threshold Converged? Maximum Force 0.010895 0.000450 NO RMS Force 0.001602 0.000300 NO Maximum Displacement 0.128298 0.001800 NO RMS Displacement 0.026354 0.001200 NO Predicted change in Energy=-1.191116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.589145 -1.155463 -0.349119 2 8 0 2.141084 -0.023794 0.253970 3 6 0 1.575788 1.133003 -0.283757 4 6 0 0.496540 0.696267 -1.202179 5 6 0 0.498705 -0.679222 -1.231734 6 1 0 0.172377 1.345960 -1.979329 7 1 0 0.162094 -1.295269 -2.030697 8 8 0 1.949730 2.221898 0.021810 9 8 0 1.983972 -2.254469 -0.114938 10 6 0 -2.163328 -0.723771 -0.662236 11 6 0 -1.209863 -1.374778 0.075769 12 6 0 -1.246856 1.349238 0.071960 13 6 0 -2.177543 0.673853 -0.669130 14 1 0 -2.729276 -1.259524 -1.400023 15 1 0 -1.073248 -2.433996 -0.038441 16 1 0 -1.134917 2.410650 -0.046263 17 1 0 -2.752691 1.191600 -1.412610 18 6 0 -0.739535 -0.782662 1.394360 19 1 0 0.238341 -1.148487 1.665326 20 1 0 -1.422748 -1.150385 2.152426 21 6 0 -0.787887 0.773924 1.401586 22 1 0 0.154292 1.198671 1.710592 23 1 0 -1.521444 1.091656 2.135072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396075 0.000000 3 C 2.289438 1.395309 0.000000 4 C 2.313094 2.311576 1.482907 0.000000 5 C 1.481511 2.309612 2.311477 1.375809 0.000000 6 H 3.304835 3.277142 2.211307 1.063553 2.183289 7 H 2.209915 3.279139 3.308600 2.182776 1.063561 8 O 3.416750 2.265756 1.191175 2.436691 3.477549 9 O 1.191026 2.266426 3.416150 3.478706 2.436115 10 C 3.790179 4.456160 4.191879 3.063160 2.722633 11 C 2.839556 3.617424 3.765378 2.972237 2.261098 12 C 3.807064 3.660120 2.853176 2.255933 2.976785 13 C 4.199612 4.470947 3.800898 2.726787 3.051170 14 H 4.445671 5.289908 5.050130 3.777586 3.284042 15 H 2.969766 4.028214 4.449838 3.690132 2.640874 16 H 4.497710 4.092535 3.006112 2.633801 3.690714 17 H 5.048887 5.310715 4.473642 3.293499 3.755564 18 C 2.932823 3.189723 3.441884 3.233748 2.905220 19 H 2.425429 2.622458 3.285252 3.419411 2.946346 20 H 3.915259 4.192164 4.487768 4.283360 3.920014 21 C 3.526725 3.245343 2.925112 2.904373 3.271288 22 H 3.441389 2.750184 2.449978 2.975530 3.507475 23 H 4.571270 4.265780 3.930049 3.919928 4.307249 6 7 8 9 10 6 H 0.000000 7 H 2.641748 0.000000 8 O 2.816170 4.447347 0.000000 9 O 4.440824 2.812372 4.478587 0.000000 10 C 3.387335 2.758058 5.105109 4.454511 0.000000 11 C 3.679189 2.515112 4.787695 3.318254 1.370239 12 C 2.494398 3.660563 3.313942 4.843541 2.382505 13 C 2.773171 3.347418 4.461864 5.118634 1.397714 14 H 3.942555 2.959569 6.002917 4.985586 1.073154 15 H 4.427946 2.606119 5.551521 3.063442 2.121854 16 H 2.565020 4.399324 3.091167 5.612087 3.355838 17 H 2.983458 3.881046 5.023130 5.999610 2.139873 18 C 4.091991 3.578647 4.259509 3.444081 2.502047 19 H 4.417027 3.699722 4.121831 2.727593 3.371341 20 H 5.084050 4.475627 5.223545 4.238594 2.941561 21 C 3.560888 4.118810 3.390422 4.376553 2.897290 22 H 3.692904 4.496336 2.668816 4.313289 3.833726 23 H 4.456680 5.087764 4.218100 5.342943 3.395987 11 12 13 14 15 11 C 0.000000 12 C 2.724269 0.000000 13 C 2.384988 1.368041 0.000000 14 H 2.121288 3.342146 2.139290 0.000000 15 H 1.074082 3.788824 3.357970 2.444529 0.000000 16 H 3.788136 1.073826 2.119315 4.224314 4.845045 17 H 3.343932 2.120456 1.073135 2.451268 4.225378 18 C 1.520030 2.559514 2.906422 3.463386 2.211603 19 H 2.162220 3.314099 3.821924 4.267956 2.505119 20 H 2.099566 3.256899 3.443652 3.786664 2.563143 21 C 2.559839 1.519719 2.495801 3.968995 3.527869 22 H 3.340090 2.161250 3.372828 4.902409 4.214527 23 H 3.228174 2.097184 2.910082 4.414047 4.165965 16 17 18 19 20 16 H 0.000000 17 H 2.443395 0.000000 18 C 3.525473 3.978640 0.000000 19 H 4.181247 4.888350 1.078653 0.000000 20 H 4.195003 4.468011 1.084742 1.731036 0.000000 21 C 2.212593 3.457543 1.557353 2.195078 2.160966 22 H 2.493490 4.266731 2.196499 2.349098 2.863623 23 H 2.578250 3.756595 2.161736 2.887169 2.244279 21 22 23 21 C 0.000000 22 H 1.078701 0.000000 23 H 1.084924 1.731972 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473970 1.121764 -0.198479 2 8 0 -1.984941 -0.040850 0.381403 3 6 0 -1.411802 -1.166796 -0.210748 4 6 0 -0.368705 -0.676809 -1.143956 5 6 0 -0.399931 0.698541 -1.127024 6 1 0 -0.053860 -1.293290 -1.951401 7 1 0 -0.099234 1.347803 -1.913918 8 8 0 -1.754355 -2.272993 0.068328 9 8 0 -1.884327 2.203681 0.083668 10 6 0 2.275961 0.781320 -0.631566 11 6 0 1.331052 1.386904 0.154545 12 6 0 1.423777 -1.334068 0.057814 13 6 0 2.318632 -0.614681 -0.685997 14 1 0 2.809265 1.353247 -1.366512 15 1 0 1.169502 2.446149 0.080023 16 1 0 1.330263 -2.393138 -0.092943 17 1 0 2.882570 -1.095047 -1.462425 18 6 0 0.911234 0.741467 1.465139 19 1 0 -0.065707 1.077042 1.775730 20 1 0 1.608364 1.098452 2.215630 21 6 0 0.991688 -0.813107 1.418491 22 1 0 0.067732 -1.267981 1.739414 23 1 0 1.752478 -1.139149 2.119886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2031339 0.8968364 0.6841008 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.6138608189 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003388 0.000871 0.002737 Ang= -0.51 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603518243 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305086 0.000271937 0.000038258 2 8 -0.001326162 -0.000141834 0.000103035 3 6 -0.000119926 -0.000075333 0.000146832 4 6 0.000331064 -0.001891618 0.000060503 5 6 -0.000122720 0.001832257 0.000170077 6 1 -0.000080437 -0.000076277 0.000148114 7 1 0.000013269 0.000027769 0.000193886 8 8 0.000098000 0.000236958 -0.000258772 9 8 -0.000154856 -0.000241870 -0.000061371 10 6 -0.000038913 0.000647821 -0.000455743 11 6 0.000825816 -0.000112389 0.000403175 12 6 0.002015946 0.001232975 0.001571106 13 6 -0.001572136 -0.001728806 -0.000726140 14 1 -0.000169490 -0.000044223 0.000161034 15 1 0.000147588 0.000067555 -0.000069565 16 1 0.000188289 0.000115143 0.000158631 17 1 -0.000087398 -0.000112392 -0.000018326 18 6 -0.000187524 -0.000320272 -0.000366491 19 1 0.000044159 -0.000411493 -0.000011597 20 1 -0.000013645 -0.000385235 -0.000285945 21 6 -0.000521290 0.000237571 -0.000447231 22 1 0.000336238 0.000563757 -0.000272439 23 1 0.000089041 0.000307999 -0.000181033 ------------------------------------------------------------------- Cartesian Forces: Max 0.002015946 RMS 0.000624792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002103242 RMS 0.000328980 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 13 14 15 16 17 18 19 23 25 26 27 29 30 34 35 37 38 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 --- -0.06053 0.00110 0.00355 0.01032 0.01448 Eigenvalues --- 0.01627 0.01809 0.02078 0.02354 0.02446 Eigenvalues --- 0.02815 0.03132 0.03446 0.03619 0.04504 Eigenvalues --- 0.04694 0.04872 0.05396 0.05484 0.06416 Eigenvalues --- 0.06904 0.07179 0.07375 0.07567 0.08309 Eigenvalues --- 0.09153 0.09206 0.10131 0.10691 0.10848 Eigenvalues --- 0.11936 0.13222 0.14531 0.14590 0.15475 Eigenvalues --- 0.15922 0.20462 0.21606 0.23595 0.24878 Eigenvalues --- 0.24998 0.26744 0.28041 0.29560 0.30573 Eigenvalues --- 0.34372 0.35739 0.35827 0.35842 0.35886 Eigenvalues --- 0.35989 0.36035 0.36090 0.36174 0.37015 Eigenvalues --- 0.37069 0.40364 0.42256 0.44702 0.57864 Eigenvalues --- 0.60935 1.10359 1.118681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 R17 1 0.57516 0.54194 0.18756 -0.17288 -0.15259 D20 D67 D18 D49 D46 1 0.14546 0.11996 -0.11777 -0.11771 -0.11722 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07321 -0.00549 -0.00059 -0.06053 2 R2 -0.00137 0.00592 0.00019 0.00110 3 R3 -0.00009 -0.00748 0.00005 0.00355 4 R4 0.07411 -0.00584 0.00061 0.01032 5 R5 -0.00048 0.00447 0.00027 0.01448 6 R6 -0.00010 -0.00703 -0.00037 0.01627 7 R7 -0.00257 -0.17288 0.00003 0.01809 8 R8 0.00100 -0.00368 -0.00027 0.02078 9 R9 -0.39371 0.57516 -0.00008 0.02354 10 R10 0.00101 -0.00527 0.00007 0.02446 11 R11 -0.41335 0.54194 0.00014 0.02815 12 R12 0.01325 -0.09823 0.00022 0.03132 13 R13 -0.24305 0.18756 -0.00011 0.03446 14 R14 -0.00011 0.00261 0.00006 0.03619 15 R15 0.00033 0.00017 -0.00006 0.04504 16 R16 -0.02367 -0.01087 -0.00004 0.04694 17 R17 0.01460 -0.15259 -0.00046 0.04872 18 R18 0.00035 -0.00156 -0.00010 0.05396 19 R19 -0.02448 -0.00137 -0.00014 0.05484 20 R20 -0.00011 0.00196 0.00024 0.06416 21 R21 0.00027 0.00162 -0.00009 0.06904 22 R22 -0.00019 0.00126 -0.00026 0.07179 23 R23 -0.08587 0.01725 0.00006 0.07375 24 R24 0.00026 0.00550 0.00017 0.07567 25 R25 -0.00020 0.00075 0.00019 0.08309 26 A1 -0.07456 -0.00330 -0.00010 0.09153 27 A2 0.06436 -0.00271 0.00047 0.09206 28 A3 0.00852 0.00661 -0.00060 0.10131 29 A4 0.04790 -0.02848 -0.00035 0.10691 30 A5 -0.07368 -0.00326 -0.00006 0.10848 31 A6 0.06370 -0.00392 -0.00047 0.11936 32 A7 0.00780 0.00754 0.00008 0.13222 33 A8 0.03633 0.02197 -0.00064 0.14531 34 A9 -0.14555 0.01179 -0.00043 0.14590 35 A10 0.04300 -0.05562 0.00004 0.15475 36 A11 0.06285 0.02776 0.00004 0.15922 37 A12 0.04083 -0.00749 -0.00005 0.20462 38 A13 -0.00209 -0.06458 0.00064 0.21606 39 A14 0.03733 0.02217 0.00124 0.23595 40 A15 -0.14359 0.01278 -0.00015 0.24878 41 A16 0.04822 -0.06744 0.00007 0.24998 42 A17 0.06054 0.02172 -0.00095 0.26744 43 A18 0.02447 -0.00233 -0.00209 0.28041 44 A19 0.00895 -0.05101 0.00001 0.29560 45 A20 0.05507 0.01145 -0.00009 0.30573 46 A21 -0.00850 0.01044 -0.00134 0.34372 47 A22 -0.04910 -0.02129 -0.00017 0.35739 48 A23 0.02412 -0.03727 -0.00009 0.35827 49 A24 0.03102 -0.02269 -0.00017 0.35842 50 A25 0.02870 -0.06091 -0.00013 0.35886 51 A26 0.06880 0.01919 -0.00031 0.35989 52 A27 -0.13031 0.02610 -0.00022 0.36035 53 A28 0.02683 0.00415 0.00085 0.36090 54 A29 0.01624 -0.03635 0.00020 0.36174 55 A30 0.04756 -0.01778 -0.00028 0.37015 56 A31 0.02099 -0.07137 0.00000 0.37069 57 A32 0.06828 0.00669 0.00148 0.40364 58 A33 -0.13157 0.03363 0.00092 0.42256 59 A34 0.02756 0.01213 0.00014 0.44702 60 A35 0.05624 0.01282 -0.00011 0.57864 61 A36 -0.04956 -0.01375 -0.00098 0.60935 62 A37 -0.00930 0.00525 -0.00002 1.10359 63 A38 0.01883 0.00336 0.00020 1.11868 64 A39 0.01399 -0.01203 0.000001000.00000 65 A40 0.02443 0.01310 0.000001000.00000 66 A41 -0.00104 0.00048 0.000001000.00000 67 A42 -0.04607 0.00168 0.000001000.00000 68 A43 -0.00939 -0.00854 0.000001000.00000 69 A44 0.02335 0.02788 0.000001000.00000 70 A45 0.01772 0.00253 0.000001000.00000 71 A46 0.01590 -0.01775 0.000001000.00000 72 A47 -0.04478 0.00171 0.000001000.00000 73 A48 -0.01001 -0.02076 0.000001000.00000 74 A49 -0.00116 0.00292 0.000001000.00000 75 D1 -0.22624 0.08060 0.000001000.00000 76 D2 -0.12211 0.04393 0.000001000.00000 77 D3 0.13349 -0.05266 0.000001000.00000 78 D4 0.06414 0.06709 0.000001000.00000 79 D5 0.07925 -0.02923 0.000001000.00000 80 D6 0.01699 -0.01156 0.000001000.00000 81 D7 -0.05236 0.10819 0.000001000.00000 82 D8 -0.03725 0.01187 0.000001000.00000 83 D9 0.22732 -0.07439 0.000001000.00000 84 D10 0.12169 -0.05700 0.000001000.00000 85 D11 -0.13561 0.03686 0.000001000.00000 86 D12 -0.06717 -0.09282 0.000001000.00000 87 D13 -0.06483 0.01253 0.000001000.00000 88 D14 -0.01772 0.01754 0.000001000.00000 89 D15 0.05071 -0.11214 0.000001000.00000 90 D16 0.05305 -0.00679 0.000001000.00000 91 D17 0.00040 0.00964 0.000001000.00000 92 D18 0.14243 -0.11777 0.000001000.00000 93 D19 0.07899 -0.05830 0.000001000.00000 94 D20 -0.14303 0.14546 0.000001000.00000 95 D21 -0.00100 0.01804 0.000001000.00000 96 D22 -0.06444 0.07752 0.000001000.00000 97 D23 -0.07969 0.06645 0.000001000.00000 98 D24 0.06234 -0.06097 0.000001000.00000 99 D25 -0.00109 -0.00150 0.000001000.00000 100 D26 0.01106 -0.00773 0.000001000.00000 101 D27 -0.07094 -0.00359 0.000001000.00000 102 D28 -0.11671 0.00579 0.000001000.00000 103 D29 0.07791 -0.00770 0.000001000.00000 104 D30 -0.00409 -0.00357 0.000001000.00000 105 D31 -0.04987 0.00581 0.000001000.00000 106 D32 0.15532 -0.00593 0.000001000.00000 107 D33 0.07332 -0.00179 0.000001000.00000 108 D34 0.02754 0.00759 0.000001000.00000 109 D35 -0.01428 -0.00257 0.000001000.00000 110 D36 0.06659 0.00532 0.000001000.00000 111 D37 0.10926 -0.01097 0.000001000.00000 112 D38 -0.07827 -0.00061 0.000001000.00000 113 D39 0.00261 0.00729 0.000001000.00000 114 D40 0.04527 -0.00901 0.000001000.00000 115 D41 -0.15395 -0.00259 0.000001000.00000 116 D42 -0.07307 0.00530 0.000001000.00000 117 D43 -0.03040 -0.01099 0.000001000.00000 118 D44 0.06058 -0.02867 0.000001000.00000 119 D45 -0.00356 0.01672 0.000001000.00000 120 D46 0.08346 -0.11722 0.000001000.00000 121 D47 0.04229 -0.02916 0.000001000.00000 122 D48 -0.02185 0.01623 0.000001000.00000 123 D49 0.06516 -0.11771 0.000001000.00000 124 D50 0.00115 -0.00022 0.000001000.00000 125 D51 -0.01204 0.02017 0.000001000.00000 126 D52 0.01343 -0.00441 0.000001000.00000 127 D53 0.00024 0.01598 0.000001000.00000 128 D54 -0.02391 0.01920 0.000001000.00000 129 D55 -0.04027 0.02382 0.000001000.00000 130 D56 -0.05127 0.03451 0.000001000.00000 131 D57 -0.03747 0.09361 0.000001000.00000 132 D58 -0.05382 0.09823 0.000001000.00000 133 D59 -0.06482 0.10892 0.000001000.00000 134 D60 0.03430 -0.03832 0.000001000.00000 135 D61 0.01794 -0.03371 0.000001000.00000 136 D62 0.00694 -0.02302 0.000001000.00000 137 D63 -0.07639 0.02186 0.000001000.00000 138 D64 -0.05745 0.00402 0.000001000.00000 139 D65 0.00302 -0.01965 0.000001000.00000 140 D66 0.02197 -0.03748 0.000001000.00000 141 D67 -0.08357 0.11996 0.000001000.00000 142 D68 -0.06463 0.10213 0.000001000.00000 143 D69 0.06472 -0.03064 0.000001000.00000 144 D70 0.03736 -0.00427 0.000001000.00000 145 D71 0.05399 -0.00965 0.000001000.00000 146 D72 0.06273 -0.10779 0.000001000.00000 147 D73 0.03537 -0.08142 0.000001000.00000 148 D74 0.05200 -0.08680 0.000001000.00000 149 D75 -0.00876 0.02494 0.000001000.00000 150 D76 -0.03612 0.05131 0.000001000.00000 151 D77 -0.01949 0.04593 0.000001000.00000 152 D78 -0.00030 0.00390 0.000001000.00000 153 D79 -0.00664 -0.02299 0.000001000.00000 154 D80 0.02661 -0.01482 0.000001000.00000 155 D81 0.00731 0.02010 0.000001000.00000 156 D82 0.00097 -0.00679 0.000001000.00000 157 D83 0.03423 0.00138 0.000001000.00000 158 D84 -0.02592 0.01646 0.000001000.00000 159 D85 -0.03226 -0.01042 0.000001000.00000 160 D86 0.00099 -0.00225 0.000001000.00000 RFO step: Lambda0=5.820837788D-06 Lambda=-1.51139734D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01892608 RMS(Int)= 0.00014989 Iteration 2 RMS(Cart)= 0.00019035 RMS(Int)= 0.00003260 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63820 -0.00041 0.00000 -0.00021 -0.00020 2.63800 R2 2.79965 -0.00035 0.00000 -0.00156 -0.00155 2.79810 R3 2.25071 0.00016 0.00000 0.00018 0.00018 2.25089 R4 2.63675 -0.00026 0.00000 -0.00047 -0.00048 2.63627 R5 2.80229 -0.00044 0.00000 -0.00234 -0.00235 2.79994 R6 2.25099 0.00018 0.00000 -0.00001 -0.00001 2.25098 R7 2.59990 -0.00155 0.00000 -0.00687 -0.00690 2.59300 R8 2.00982 -0.00013 0.00000 -0.00054 -0.00054 2.00928 R9 4.26309 -0.00038 0.00000 0.00040 0.00039 4.26348 R10 2.00984 -0.00017 0.00000 -0.00076 -0.00076 2.00908 R11 4.27286 -0.00063 0.00000 0.00543 0.00543 4.27829 R12 2.58938 0.00037 0.00000 0.00069 0.00069 2.59007 R13 2.64130 -0.00058 0.00000 -0.00030 -0.00028 2.64102 R14 2.02797 0.00000 0.00000 -0.00001 -0.00001 2.02795 R15 2.02972 -0.00004 0.00000 -0.00013 -0.00013 2.02959 R16 2.87244 -0.00060 0.00000 -0.00307 -0.00307 2.86937 R17 2.58522 0.00210 0.00000 0.00403 0.00405 2.58928 R18 2.02924 0.00012 0.00000 0.00033 0.00033 2.02957 R19 2.87185 -0.00093 0.00000 -0.00222 -0.00222 2.86963 R20 2.02793 0.00001 0.00000 0.00002 0.00002 2.02795 R21 2.03836 0.00018 0.00000 0.00091 0.00091 2.03927 R22 2.04986 -0.00006 0.00000 0.00000 0.00000 2.04986 R23 2.94297 0.00099 0.00000 0.00408 0.00408 2.94705 R24 2.03845 0.00044 0.00000 0.00050 0.00050 2.03894 R25 2.05021 -0.00009 0.00000 -0.00042 -0.00042 2.04979 A1 1.86270 -0.00029 0.00000 -0.00191 -0.00195 1.86075 A2 2.13174 0.00041 0.00000 0.00138 0.00139 2.13313 A3 2.28863 -0.00012 0.00000 0.00046 0.00048 2.28911 A4 1.92345 0.00009 0.00000 -0.00004 -0.00010 1.92335 A5 1.86437 -0.00036 0.00000 -0.00274 -0.00282 1.86154 A6 2.13156 0.00039 0.00000 0.00230 0.00234 2.13389 A7 2.28706 -0.00003 0.00000 0.00048 0.00052 2.28758 A8 1.88242 0.00031 0.00000 0.00213 0.00208 1.88450 A9 2.08803 0.00000 0.00000 0.00033 0.00034 2.08836 A10 1.69854 -0.00069 0.00000 -0.01358 -0.01350 1.68504 A11 2.20870 -0.00023 0.00000 0.00106 0.00108 2.20977 A12 1.87835 0.00023 0.00000 -0.00045 -0.00057 1.87778 A13 1.57114 0.00021 0.00000 0.00500 0.00504 1.57618 A14 1.88572 0.00021 0.00000 0.00078 0.00075 1.88647 A15 2.08782 0.00000 0.00000 0.00257 0.00250 2.09032 A16 1.68382 -0.00063 0.00000 -0.00637 -0.00631 1.67752 A17 2.20773 -0.00011 0.00000 0.00277 0.00277 2.21050 A18 1.86914 0.00033 0.00000 0.00308 0.00297 1.87211 A19 1.58786 0.00003 0.00000 -0.00923 -0.00918 1.57868 A20 2.07694 0.00006 0.00000 0.00003 -0.00002 2.07692 A21 2.09446 -0.00001 0.00000 0.00147 0.00149 2.09595 A22 2.08340 -0.00004 0.00000 -0.00035 -0.00033 2.08307 A23 1.63905 0.00033 0.00000 0.00323 0.00320 1.64226 A24 1.71708 0.00013 0.00000 -0.00407 -0.00404 1.71304 A25 1.71933 -0.00053 0.00000 -0.00001 -0.00002 1.71931 A26 2.09412 -0.00011 0.00000 0.00229 0.00231 2.09644 A27 2.09146 0.00016 0.00000 -0.00312 -0.00315 2.08830 A28 2.02310 -0.00002 0.00000 0.00112 0.00113 2.02423 A29 1.64776 0.00011 0.00000 -0.00054 -0.00054 1.64722 A30 1.71465 0.00022 0.00000 -0.00149 -0.00145 1.71320 A31 1.72256 -0.00041 0.00000 -0.00058 -0.00063 1.72193 A32 2.09354 0.00019 0.00000 0.00207 0.00208 2.09561 A33 2.08578 -0.00011 0.00000 0.00010 0.00008 2.08586 A34 2.02532 -0.00005 0.00000 -0.00106 -0.00104 2.02427 A35 2.07609 -0.00015 0.00000 0.00056 0.00053 2.07662 A36 2.08438 -0.00011 0.00000 -0.00088 -0.00087 2.08351 A37 2.09640 0.00022 0.00000 0.00012 0.00013 2.09653 A38 1.94584 -0.00022 0.00000 -0.00106 -0.00104 1.94480 A39 1.85385 -0.00028 0.00000 -0.00483 -0.00480 1.84906 A40 1.96467 0.00006 0.00000 0.00063 0.00053 1.96520 A41 1.85508 -0.00005 0.00000 -0.00086 -0.00089 1.85419 A42 1.94546 0.00013 0.00000 0.00399 0.00401 1.94947 A43 1.89234 0.00034 0.00000 0.00168 0.00172 1.89406 A44 1.96459 -0.00006 0.00000 0.00028 0.00018 1.96477 A45 1.94481 -0.00034 0.00000 -0.00131 -0.00127 1.94354 A46 1.85088 -0.00014 0.00000 -0.00102 -0.00100 1.84989 A47 1.94741 0.00031 0.00000 0.00177 0.00178 1.94919 A48 1.89320 0.00025 0.00000 0.00203 0.00208 1.89528 A49 1.85624 -0.00002 0.00000 -0.00193 -0.00195 1.85429 D1 -0.10627 -0.00031 0.00000 -0.01258 -0.01257 -0.11884 D2 3.05041 -0.00009 0.00000 -0.00829 -0.00825 3.04215 D3 0.07241 0.00017 0.00000 -0.00154 -0.00154 0.07087 D4 2.77406 0.00033 0.00000 0.01143 0.01145 2.78552 D5 -1.85393 0.00001 0.00000 -0.00257 -0.00248 -1.85641 D6 -3.08614 -0.00007 0.00000 -0.00635 -0.00638 -3.09252 D7 -0.38449 0.00009 0.00000 0.00661 0.00661 -0.37788 D8 1.27070 -0.00023 0.00000 -0.00738 -0.00732 1.26339 D9 0.09844 0.00032 0.00000 0.02096 0.02091 0.11935 D10 -3.06239 0.00019 0.00000 0.02265 0.02260 -3.03979 D11 -0.05058 -0.00021 0.00000 -0.02167 -0.02165 -0.07223 D12 -2.74819 -0.00032 0.00000 -0.02897 -0.02896 -2.77715 D13 1.89066 -0.00016 0.00000 -0.02696 -0.02705 1.86362 D14 3.11261 -0.00007 0.00000 -0.02359 -0.02357 3.08904 D15 0.41500 -0.00017 0.00000 -0.03089 -0.03088 0.38412 D16 -1.22933 -0.00002 0.00000 -0.02889 -0.02897 -1.25830 D17 -0.01325 0.00002 0.00000 0.01402 0.01403 0.00078 D18 -2.67626 -0.00019 0.00000 0.00004 0.00003 -2.67623 D19 1.78375 -0.00046 0.00000 0.00843 0.00846 1.79221 D20 2.64500 0.00023 0.00000 0.02177 0.02179 2.66678 D21 -0.01801 0.00001 0.00000 0.00778 0.00778 -0.01023 D22 -1.84119 -0.00026 0.00000 0.01618 0.01621 -1.82498 D23 -1.82924 0.00058 0.00000 0.02864 0.02864 -1.80061 D24 1.79093 0.00037 0.00000 0.01466 0.01463 1.80556 D25 -0.03224 0.00010 0.00000 0.02305 0.02306 -0.00918 D26 -2.92698 0.00013 0.00000 -0.01551 -0.01549 -2.94247 D27 1.24191 -0.00013 0.00000 -0.01725 -0.01724 1.22466 D28 -0.81923 -0.00003 0.00000 -0.01563 -0.01564 -0.83487 D29 -0.98240 0.00026 0.00000 -0.01863 -0.01863 -1.00103 D30 -3.09670 0.00000 0.00000 -0.02038 -0.02039 -3.11709 D31 1.12535 0.00009 0.00000 -0.01876 -0.01879 1.10656 D32 1.26345 0.00015 0.00000 -0.01557 -0.01555 1.24789 D33 -0.85085 -0.00011 0.00000 -0.01732 -0.01731 -0.86816 D34 -2.91199 -0.00001 0.00000 -0.01570 -0.01571 -2.92769 D35 2.97795 0.00009 0.00000 -0.02144 -0.02148 2.95647 D36 -1.19178 0.00007 0.00000 -0.01908 -0.01912 -1.21090 D37 0.86686 -0.00006 0.00000 -0.01893 -0.01894 0.84792 D38 1.03777 0.00002 0.00000 -0.02064 -0.02064 1.01713 D39 -3.13197 0.00000 0.00000 -0.01828 -0.01827 3.13294 D40 -1.07333 -0.00012 0.00000 -0.01813 -0.01810 -1.09143 D41 -1.21144 0.00004 0.00000 -0.02069 -0.02068 -1.23213 D42 0.90201 0.00002 0.00000 -0.01833 -0.01832 0.88369 D43 2.96064 -0.00011 0.00000 -0.01818 -0.01814 2.94250 D44 -1.17573 0.00039 0.00000 -0.00009 -0.00006 -1.17579 D45 -2.95618 0.00005 0.00000 0.00227 0.00228 -2.95390 D46 0.60684 -0.00001 0.00000 0.00123 0.00122 0.60806 D47 1.71063 0.00039 0.00000 0.00496 0.00498 1.71561 D48 -0.06982 0.00005 0.00000 0.00732 0.00732 -0.06250 D49 -2.78999 0.00000 0.00000 0.00628 0.00627 -2.78372 D50 -0.01111 0.00009 0.00000 0.01032 0.01031 -0.00080 D51 2.88639 -0.00006 0.00000 0.00943 0.00942 2.89581 D52 -2.89911 0.00008 0.00000 0.00503 0.00504 -2.89407 D53 -0.00161 -0.00007 0.00000 0.00414 0.00415 0.00254 D54 -1.00973 -0.00010 0.00000 -0.02203 -0.02205 -1.03177 D55 -3.02327 0.00022 0.00000 -0.01769 -0.01773 -3.04099 D56 1.19154 -0.00005 0.00000 -0.01704 -0.01709 1.17445 D57 -2.74658 -0.00021 0.00000 -0.02506 -0.02503 -2.77161 D58 1.52306 0.00011 0.00000 -0.02072 -0.02071 1.50235 D59 -0.54532 -0.00016 0.00000 -0.02007 -0.02007 -0.56539 D60 0.79991 -0.00024 0.00000 -0.02639 -0.02637 0.77353 D61 -1.21363 0.00008 0.00000 -0.02205 -0.02205 -1.23569 D62 3.00117 -0.00019 0.00000 -0.02139 -0.02141 2.97976 D63 1.18076 -0.00053 0.00000 -0.00401 -0.00406 1.17670 D64 -1.71502 -0.00033 0.00000 -0.00298 -0.00301 -1.71803 D65 2.96352 -0.00016 0.00000 -0.00567 -0.00567 2.95786 D66 0.06774 0.00004 0.00000 -0.00463 -0.00462 0.06312 D67 -0.60967 -0.00009 0.00000 -0.00303 -0.00301 -0.61268 D68 2.77774 0.00011 0.00000 -0.00199 -0.00197 2.77577 D69 -1.14875 0.00009 0.00000 -0.01532 -0.01526 -1.16402 D70 1.05423 0.00018 0.00000 -0.01377 -0.01375 1.04048 D71 3.06692 -0.00009 0.00000 -0.01730 -0.01726 3.04966 D72 0.59889 -0.00005 0.00000 -0.01628 -0.01626 0.58263 D73 2.80187 0.00004 0.00000 -0.01473 -0.01475 2.78713 D74 -1.46862 -0.00023 0.00000 -0.01826 -0.01826 -1.48688 D75 -2.95795 0.00007 0.00000 -0.01300 -0.01297 -2.97092 D76 -0.75496 0.00017 0.00000 -0.01146 -0.01146 -0.76642 D77 1.25773 -0.00011 0.00000 -0.01498 -0.01497 1.24276 D78 -0.03588 -0.00001 0.00000 0.02499 0.02500 -0.01088 D79 -2.23747 0.00025 0.00000 0.02511 0.02513 -2.21234 D80 2.00663 -0.00006 0.00000 0.02519 0.02520 2.03183 D81 2.16559 -0.00015 0.00000 0.02726 0.02725 2.19283 D82 -0.03600 0.00011 0.00000 0.02737 0.02738 -0.00862 D83 -2.07509 -0.00020 0.00000 0.02746 0.02745 -2.04764 D84 -2.08155 0.00007 0.00000 0.02950 0.02951 -2.05204 D85 2.00005 0.00034 0.00000 0.02962 0.02964 2.02969 D86 -0.03904 0.00003 0.00000 0.02971 0.02971 -0.00933 Item Value Threshold Converged? Maximum Force 0.002103 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.082073 0.001800 NO RMS Displacement 0.018916 0.001200 NO Predicted change in Energy=-7.476305D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.584175 -1.139284 -0.326171 2 8 0 2.119456 0.002466 0.272671 3 6 0 1.567270 1.149541 -0.297847 4 6 0 0.494300 0.694554 -1.212749 5 6 0 0.505697 -0.677454 -1.229524 6 1 0 0.161434 1.335505 -1.993079 7 1 0 0.175540 -1.305245 -2.021472 8 8 0 1.945888 2.243915 -0.018788 9 8 0 1.978287 -2.234084 -0.071507 10 6 0 -2.164230 -0.721003 -0.666653 11 6 0 -1.212202 -1.379551 0.067184 12 6 0 -1.237676 1.346230 0.077883 13 6 0 -2.176922 0.676497 -0.661501 14 1 0 -2.733767 -1.249484 -1.406908 15 1 0 -1.073336 -2.437423 -0.055785 16 1 0 -1.120841 2.407880 -0.034935 17 1 0 -2.757745 1.200381 -1.396231 18 6 0 -0.747671 -0.797077 1.390243 19 1 0 0.219235 -1.183653 1.673415 20 1 0 -1.448325 -1.156327 2.136356 21 6 0 -0.770405 0.762240 1.399469 22 1 0 0.182332 1.173029 1.695621 23 1 0 -1.487760 1.093248 2.142718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395969 0.000000 3 C 2.289063 1.395056 0.000000 4 C 2.310153 2.307941 1.481663 0.000000 5 C 1.480692 2.307185 2.309302 1.372158 0.000000 6 H 3.305654 3.277875 2.210151 1.063265 2.180260 7 H 2.210394 3.279026 3.306626 2.180559 1.063158 8 O 3.416336 2.266973 1.191167 2.435810 3.474828 9 O 1.191119 2.267277 3.416004 3.475855 2.435697 10 C 3.787007 4.444739 4.190351 3.061013 2.728961 11 C 2.834110 3.612775 3.775582 2.975279 2.263972 12 C 3.782047 3.621323 2.836826 2.256137 2.973880 13 C 4.189911 4.448130 3.791435 2.727567 3.058149 14 H 4.452501 5.286033 5.048194 3.773248 3.294360 15 H 2.969956 4.031732 4.460685 3.688540 2.639791 16 H 4.470380 4.047242 2.979677 2.632758 3.686727 17 H 5.046912 5.292195 4.462598 3.296259 3.768834 18 C 2.915593 3.179411 3.463801 3.247002 2.906617 19 H 2.421441 2.641932 3.338693 3.454456 2.960635 20 H 3.906455 4.188698 4.509566 4.291393 3.921310 21 C 3.483916 3.193467 2.914723 2.903058 3.257724 22 H 3.376329 2.673473 2.427451 2.963930 3.476396 23 H 4.529502 4.207005 3.910592 3.917483 4.298985 6 7 8 9 10 6 H 0.000000 7 H 2.640940 0.000000 8 O 2.811994 4.443131 0.000000 9 O 4.442449 2.813361 4.478426 0.000000 10 C 3.375995 2.766115 5.109162 4.450175 0.000000 11 C 3.674654 2.508752 4.807330 3.305855 1.370606 12 C 2.499301 3.665350 3.309119 4.814912 2.384593 13 C 2.770433 3.363168 4.457291 5.107380 1.397567 14 H 3.925297 2.974032 6.002490 4.995617 1.073146 15 H 4.417324 2.589487 5.570638 3.058430 2.123513 16 H 2.574597 4.406159 3.071152 5.581555 3.358220 17 H 2.982631 3.908100 5.011035 5.998369 2.139219 18 C 4.101371 3.570764 4.299797 3.410652 2.498650 19 H 4.448896 3.697146 4.194413 2.691175 3.372072 20 H 5.084564 4.466167 5.265641 4.216384 2.925558 21 C 3.564595 4.107572 3.403684 4.324007 2.900279 22 H 3.692336 4.467513 2.682559 4.237525 3.830672 23 H 4.459074 5.085254 4.217355 5.290313 3.411991 11 12 13 14 15 11 C 0.000000 12 C 2.725920 0.000000 13 C 2.385162 1.370187 0.000000 14 H 2.122505 3.343744 2.138951 0.000000 15 H 1.074011 3.789578 3.358763 2.448217 0.000000 16 H 3.789909 1.074002 2.122635 4.226128 4.845581 17 H 3.344598 2.122473 1.073144 2.450006 4.227014 18 C 1.518404 2.560500 2.902384 3.460247 2.210835 19 H 2.160408 3.326954 3.827996 4.267663 2.496560 20 H 2.094530 3.247226 3.423171 3.770380 2.566575 21 C 2.560749 1.518545 2.496645 3.972100 3.528084 22 H 3.333496 2.159514 3.371742 4.898764 4.204699 23 H 3.240139 2.095253 2.917579 4.431791 4.179809 16 17 18 19 20 16 H 0.000000 17 H 2.447578 0.000000 18 C 3.527342 3.974251 0.000000 19 H 4.196829 4.895789 1.079136 0.000000 20 H 4.186326 4.443853 1.084741 1.730843 0.000000 21 C 2.210985 3.457951 1.559510 2.200212 2.164134 22 H 2.493580 4.266655 2.199882 2.357076 2.877358 23 H 2.570031 3.761449 2.165012 2.884156 2.249930 21 22 23 21 C 0.000000 22 H 1.078963 0.000000 23 H 1.084704 1.730742 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442032 1.141817 -0.205305 2 8 0 -1.966179 -0.005294 0.393140 3 6 0 -1.433337 -1.147229 -0.205396 4 6 0 -0.382498 -0.684860 -1.142026 5 6 0 -0.388967 0.687283 -1.141736 6 1 0 -0.072326 -1.317342 -1.938451 7 1 0 -0.076851 1.323591 -1.934201 8 8 0 -1.808918 -2.243591 0.069937 9 8 0 -1.825185 2.234804 0.072792 10 6 0 2.294708 0.714319 -0.647388 11 6 0 1.364457 1.367189 0.118739 12 6 0 1.379560 -1.358590 0.095470 13 6 0 2.302074 -0.683175 -0.659641 14 1 0 2.847067 1.249830 -1.395566 15 1 0 1.226603 2.426988 0.012326 16 1 0 1.255717 -2.418345 -0.027263 17 1 0 2.861750 -1.200051 -1.415447 18 6 0 0.931855 0.770136 1.446117 19 1 0 -0.025927 1.156661 1.758823 20 1 0 1.652874 1.117654 2.178255 21 6 0 0.948734 -0.789248 1.435700 22 1 0 0.002337 -1.200234 1.751272 23 1 0 1.683679 -1.131956 2.156109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025438 0.9012269 0.6866466 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3820597234 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.008056 0.000742 0.010889 Ang= 1.55 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603583039 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001320 0.000243017 0.000222865 2 8 0.000323816 -0.000153024 0.000064594 3 6 -0.000078009 0.000046495 -0.000017801 4 6 0.000082159 0.001006293 -0.000331521 5 6 -0.000470603 -0.001068415 0.000061063 6 1 0.000021877 -0.000052152 -0.000138040 7 1 0.000088079 0.000005932 -0.000145409 8 8 0.000004274 -0.000026001 0.000089893 9 8 0.000077333 -0.000029521 -0.000052193 10 6 0.000421559 -0.000279881 0.000262539 11 6 -0.000170568 0.000417561 -0.000629047 12 6 -0.000171999 0.000054325 0.000063558 13 6 -0.000110965 -0.000027978 0.000090301 14 1 -0.000013342 -0.000067524 0.000059508 15 1 -0.000123336 0.000027090 -0.000016652 16 1 -0.000077701 0.000000284 0.000021365 17 1 0.000138616 -0.000001805 -0.000110953 18 6 -0.000067940 0.000172806 0.000296120 19 1 -0.000160239 0.000142067 -0.000000759 20 1 -0.000001615 0.000084248 0.000117749 21 6 0.000284777 -0.000278730 0.000001007 22 1 0.000085178 -0.000063643 0.000054896 23 1 -0.000080032 -0.000151446 0.000036917 ------------------------------------------------------------------- Cartesian Forces: Max 0.001068415 RMS 0.000248256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000711196 RMS 0.000110234 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 13 14 15 16 17 18 24 25 26 27 29 30 34 35 37 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05893 -0.00001 0.00358 0.01117 0.01469 Eigenvalues --- 0.01589 0.01778 0.02151 0.02344 0.02408 Eigenvalues --- 0.02815 0.03141 0.03505 0.03639 0.04509 Eigenvalues --- 0.04698 0.04948 0.05391 0.05520 0.06388 Eigenvalues --- 0.06908 0.07197 0.07404 0.07573 0.08306 Eigenvalues --- 0.09190 0.09256 0.10125 0.10743 0.10893 Eigenvalues --- 0.11939 0.13138 0.14551 0.14668 0.15479 Eigenvalues --- 0.15926 0.20474 0.21633 0.23712 0.24885 Eigenvalues --- 0.24998 0.26987 0.28162 0.29554 0.30614 Eigenvalues --- 0.34492 0.35743 0.35828 0.35844 0.35887 Eigenvalues --- 0.35991 0.36034 0.36094 0.36210 0.37018 Eigenvalues --- 0.37069 0.40627 0.42641 0.44870 0.57851 Eigenvalues --- 0.61019 1.10359 1.118731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 R17 1 0.57334 0.54847 0.18293 -0.16774 -0.15225 D20 D49 D67 D18 D46 1 0.13919 -0.12549 0.12129 -0.12044 -0.11795 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07377 -0.00523 -0.00007 -0.05893 2 R2 -0.00091 0.00539 0.00011 -0.00001 3 R3 -0.00011 -0.00776 0.00002 0.00358 4 R4 0.07409 -0.00621 0.00007 0.01117 5 R5 -0.00096 0.00456 -0.00011 0.01469 6 R6 -0.00011 -0.00726 -0.00003 0.01589 7 R7 -0.00227 -0.16774 0.00006 0.01778 8 R8 0.00107 -0.00358 0.00019 0.02151 9 R9 -0.39507 0.57334 0.00010 0.02344 10 R10 0.00108 -0.00494 -0.00004 0.02408 11 R11 -0.41484 0.54847 0.00000 0.02815 12 R12 0.01393 -0.10121 -0.00004 0.03141 13 R13 -0.24264 0.18293 0.00019 0.03505 14 R14 -0.00011 0.00241 -0.00010 0.03639 15 R15 0.00035 0.00008 -0.00002 0.04509 16 R16 -0.02403 -0.01041 -0.00002 0.04698 17 R17 0.01477 -0.15225 0.00017 0.04948 18 R18 0.00035 -0.00177 0.00003 0.05391 19 R19 -0.02387 -0.00107 -0.00009 0.05520 20 R20 -0.00011 0.00195 0.00005 0.06388 21 R21 0.00025 0.00221 -0.00001 0.06908 22 R22 -0.00020 0.00133 0.00011 0.07197 23 R23 -0.08606 0.01636 0.00005 0.07404 24 R24 0.00026 0.00442 0.00010 0.07573 25 R25 -0.00020 0.00047 0.00001 0.08306 26 A1 -0.07501 -0.00422 0.00007 0.09190 27 A2 0.06434 -0.00280 0.00021 0.09256 28 A3 0.00850 0.00778 -0.00009 0.10125 29 A4 0.04626 -0.02681 0.00003 0.10743 30 A5 -0.07507 -0.00288 -0.00012 0.10893 31 A6 0.06442 -0.00402 0.00015 0.11939 32 A7 0.00866 0.00720 -0.00014 0.13138 33 A8 0.03632 0.02074 -0.00009 0.14551 34 A9 -0.14486 0.01102 0.00004 0.14668 35 A10 0.04335 -0.05762 0.00002 0.15479 36 A11 0.06248 0.02740 -0.00008 0.15926 37 A12 0.04109 -0.00752 -0.00003 0.20474 38 A13 -0.00222 -0.06024 -0.00028 0.21633 39 A14 0.03654 0.02240 -0.00048 0.23712 40 A15 -0.14245 0.01278 -0.00004 0.24885 41 A16 0.04922 -0.07166 0.00008 0.24998 42 A17 0.06102 0.01912 0.00040 0.26987 43 A18 0.02427 -0.00411 0.00068 0.28162 44 A19 0.00861 -0.04421 -0.00001 0.29554 45 A20 0.05481 0.01170 0.00019 0.30614 46 A21 -0.00839 0.01052 0.00013 0.34492 47 A22 -0.04887 -0.02315 -0.00020 0.35743 48 A23 0.02427 -0.04052 0.00007 0.35828 49 A24 0.03143 -0.02107 0.00004 0.35844 50 A25 0.02894 -0.05879 -0.00001 0.35887 51 A26 0.06848 0.01957 0.00005 0.35991 52 A27 -0.13023 0.02584 0.00001 0.36034 53 A28 0.02692 0.00375 -0.00015 0.36094 54 A29 0.01607 -0.03577 -0.00008 0.36210 55 A30 0.04792 -0.01899 0.00002 0.37018 56 A31 0.02161 -0.07138 0.00003 0.37069 57 A32 0.06838 0.00775 0.00025 0.40627 58 A33 -0.13147 0.03265 -0.00056 0.42641 59 A34 0.02730 0.01193 -0.00009 0.44870 60 A35 0.05562 0.01523 -0.00013 0.57851 61 A36 -0.04907 -0.01584 0.00036 0.61019 62 A37 -0.00908 0.00611 0.00003 1.10359 63 A38 0.01868 0.00433 0.00004 1.11873 64 A39 0.01468 -0.01324 0.000001000.00000 65 A40 0.02369 0.01519 0.000001000.00000 66 A41 -0.00090 -0.00066 0.000001000.00000 67 A42 -0.04581 0.00268 0.000001000.00000 68 A43 -0.00922 -0.01076 0.000001000.00000 69 A44 0.02382 0.02604 0.000001000.00000 70 A45 0.01781 0.00614 0.000001000.00000 71 A46 0.01545 -0.01822 0.000001000.00000 72 A47 -0.04521 0.00299 0.000001000.00000 73 A48 -0.00990 -0.02208 0.000001000.00000 74 A49 -0.00086 0.00139 0.000001000.00000 75 D1 -0.22550 0.07086 0.000001000.00000 76 D2 -0.12147 0.03423 0.000001000.00000 77 D3 0.13334 -0.04455 0.000001000.00000 78 D4 0.06188 0.07351 0.000001000.00000 79 D5 0.07943 -0.01757 0.000001000.00000 80 D6 0.01716 -0.00356 0.000001000.00000 81 D7 -0.05429 0.11449 0.000001000.00000 82 D8 -0.03674 0.02341 0.000001000.00000 83 D9 0.22573 -0.06716 0.000001000.00000 84 D10 0.12077 -0.05116 0.000001000.00000 85 D11 -0.13388 0.03437 0.000001000.00000 86 D12 -0.06365 -0.09277 0.000001000.00000 87 D13 -0.06359 0.00883 0.000001000.00000 88 D14 -0.01680 0.01660 0.000001000.00000 89 D15 0.05344 -0.11053 0.000001000.00000 90 D16 0.05349 -0.00893 0.000001000.00000 91 D17 0.00031 0.00615 0.000001000.00000 92 D18 0.14262 -0.12044 0.000001000.00000 93 D19 0.07970 -0.06718 0.000001000.00000 94 D20 -0.14357 0.13919 0.000001000.00000 95 D21 -0.00127 0.01260 0.000001000.00000 96 D22 -0.06419 0.06586 0.000001000.00000 97 D23 -0.07981 0.06573 0.000001000.00000 98 D24 0.06249 -0.06086 0.000001000.00000 99 D25 -0.00043 -0.00760 0.000001000.00000 100 D26 0.01246 -0.00055 0.000001000.00000 101 D27 -0.06957 0.00251 0.000001000.00000 102 D28 -0.11515 0.01219 0.000001000.00000 103 D29 0.07838 -0.00222 0.000001000.00000 104 D30 -0.00364 0.00085 0.000001000.00000 105 D31 -0.04922 0.01053 0.000001000.00000 106 D32 0.15581 0.00065 0.000001000.00000 107 D33 0.07378 0.00372 0.000001000.00000 108 D34 0.02820 0.01340 0.000001000.00000 109 D35 -0.01377 -0.00010 0.000001000.00000 110 D36 0.06687 0.00781 0.000001000.00000 111 D37 0.10955 -0.00767 0.000001000.00000 112 D38 -0.07712 0.00366 0.000001000.00000 113 D39 0.00352 0.01157 0.000001000.00000 114 D40 0.04620 -0.00391 0.000001000.00000 115 D41 -0.15279 0.00203 0.000001000.00000 116 D42 -0.07216 0.00994 0.000001000.00000 117 D43 -0.02947 -0.00554 0.000001000.00000 118 D44 0.06111 -0.03017 0.000001000.00000 119 D45 -0.00386 0.01534 0.000001000.00000 120 D46 0.08382 -0.11795 0.000001000.00000 121 D47 0.04309 -0.03771 0.000001000.00000 122 D48 -0.02188 0.00781 0.000001000.00000 123 D49 0.06580 -0.12549 0.000001000.00000 124 D50 0.00083 -0.00009 0.000001000.00000 125 D51 -0.01187 0.02578 0.000001000.00000 126 D52 0.01298 0.00255 0.000001000.00000 127 D53 0.00027 0.02841 0.000001000.00000 128 D54 -0.02327 0.01350 0.000001000.00000 129 D55 -0.03985 0.01963 0.000001000.00000 130 D56 -0.05092 0.03266 0.000001000.00000 131 D57 -0.03686 0.09022 0.000001000.00000 132 D58 -0.05345 0.09635 0.000001000.00000 133 D59 -0.06452 0.10938 0.000001000.00000 134 D60 0.03553 -0.04117 0.000001000.00000 135 D61 0.01894 -0.03504 0.000001000.00000 136 D62 0.00787 -0.02201 0.000001000.00000 137 D63 -0.07613 0.02330 0.000001000.00000 138 D64 -0.05769 0.00037 0.000001000.00000 139 D65 0.00366 -0.01917 0.000001000.00000 140 D66 0.02210 -0.04210 0.000001000.00000 141 D67 -0.08410 0.12129 0.000001000.00000 142 D68 -0.06566 0.09836 0.000001000.00000 143 D69 0.06557 -0.03354 0.000001000.00000 144 D70 0.03809 -0.00401 0.000001000.00000 145 D71 0.05471 -0.00962 0.000001000.00000 146 D72 0.06394 -0.11028 0.000001000.00000 147 D73 0.03645 -0.08075 0.000001000.00000 148 D74 0.05308 -0.08636 0.000001000.00000 149 D75 -0.00843 0.02334 0.000001000.00000 150 D76 -0.03591 0.05287 0.000001000.00000 151 D77 -0.01929 0.04726 0.000001000.00000 152 D78 -0.00042 0.00513 0.000001000.00000 153 D79 -0.00691 -0.02625 0.000001000.00000 154 D80 0.02636 -0.01608 0.000001000.00000 155 D81 0.00662 0.02525 0.000001000.00000 156 D82 0.00013 -0.00613 0.000001000.00000 157 D83 0.03340 0.00404 0.000001000.00000 158 D84 -0.02655 0.01937 0.000001000.00000 159 D85 -0.03304 -0.01201 0.000001000.00000 160 D86 0.00024 -0.00183 0.000001000.00000 RFO step: Lambda0=8.694234575D-08 Lambda=-1.23565039D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11599726 RMS(Int)= 0.00519365 Iteration 2 RMS(Cart)= 0.00686702 RMS(Int)= 0.00135944 Iteration 3 RMS(Cart)= 0.00001859 RMS(Int)= 0.00135935 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00135935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63800 0.00003 0.00000 0.00255 0.00223 2.64023 R2 2.79810 0.00019 0.00000 0.00570 0.00553 2.80364 R3 2.25089 0.00004 0.00000 0.00017 0.00017 2.25106 R4 2.63627 0.00021 0.00000 0.00023 0.00019 2.63646 R5 2.79994 0.00014 0.00000 0.00125 0.00156 2.80149 R6 2.25098 0.00000 0.00000 -0.00084 -0.00084 2.25014 R7 2.59300 0.00071 0.00000 0.01523 0.01448 2.60748 R8 2.00928 0.00006 0.00000 0.00201 0.00201 2.01129 R9 4.26348 0.00013 0.00000 -0.00484 -0.00484 4.25864 R10 2.00908 0.00008 0.00000 0.00199 0.00199 2.01107 R11 4.27829 -0.00004 0.00000 0.02530 0.02468 4.30297 R12 2.59007 -0.00056 0.00000 -0.01022 -0.00972 2.58035 R13 2.64102 0.00005 0.00000 0.00009 0.00100 2.64201 R14 2.02795 0.00000 0.00000 -0.00005 -0.00005 2.02790 R15 2.02959 -0.00004 0.00000 -0.00089 -0.00089 2.02870 R16 2.86937 0.00030 0.00000 0.00122 0.00143 2.87079 R17 2.58928 0.00000 0.00000 -0.01237 -0.01199 2.57728 R18 2.02957 -0.00001 0.00000 -0.00023 -0.00023 2.02934 R19 2.86963 0.00020 0.00000 0.00968 0.00951 2.87914 R20 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R21 2.03927 -0.00019 0.00000 0.00197 0.00197 2.04124 R22 2.04986 0.00005 0.00000 0.00180 0.00180 2.05167 R23 2.94705 -0.00040 0.00000 -0.01334 -0.01319 2.93385 R24 2.03894 0.00007 0.00000 -0.00037 -0.00037 2.03858 R25 2.04979 0.00003 0.00000 -0.00042 -0.00042 2.04937 A1 1.86075 0.00015 0.00000 0.00790 0.00734 1.86808 A2 2.13313 -0.00008 0.00000 -0.00792 -0.00769 2.12544 A3 2.28911 -0.00006 0.00000 0.00026 0.00052 2.28962 A4 1.92335 0.00000 0.00000 -0.00174 -0.00197 1.92138 A5 1.86154 0.00009 0.00000 0.00185 0.00189 1.86344 A6 2.13389 -0.00012 0.00000 -0.00286 -0.00290 2.13099 A7 2.28758 0.00003 0.00000 0.00103 0.00103 2.28861 A8 1.88450 -0.00008 0.00000 0.00188 0.00080 1.88529 A9 2.08836 0.00007 0.00000 0.00465 0.00503 2.09339 A10 1.68504 0.00007 0.00000 -0.05349 -0.05112 1.63391 A11 2.20977 0.00001 0.00000 -0.00405 -0.00306 2.20672 A12 1.87778 -0.00016 0.00000 -0.02076 -0.02603 1.85175 A13 1.57618 0.00010 0.00000 0.05971 0.06153 1.63771 A14 1.88647 -0.00015 0.00000 -0.00858 -0.00848 1.87799 A15 2.09032 0.00007 0.00000 0.00808 0.00760 2.09792 A16 1.67752 0.00014 0.00000 0.02232 0.02397 1.70149 A17 2.21050 0.00003 0.00000 -0.00279 -0.00211 2.20839 A18 1.87211 -0.00005 0.00000 0.01398 0.00913 1.88124 A19 1.57868 0.00003 0.00000 -0.02399 -0.02159 1.55709 A20 2.07692 0.00007 0.00000 -0.00364 -0.00504 2.07188 A21 2.09595 -0.00011 0.00000 0.00601 0.00666 2.10261 A22 2.08307 0.00006 0.00000 0.00106 0.00162 2.08468 A23 1.64226 -0.00002 0.00000 0.01206 0.01184 1.65409 A24 1.71304 -0.00005 0.00000 0.00088 0.00246 1.71551 A25 1.71931 0.00015 0.00000 0.00979 0.00793 1.72723 A26 2.09644 -0.00004 0.00000 0.00234 0.00254 2.09898 A27 2.08830 0.00001 0.00000 -0.01453 -0.01571 2.07259 A28 2.02423 0.00000 0.00000 0.00281 0.00374 2.02797 A29 1.64722 -0.00010 0.00000 -0.01750 -0.01782 1.62940 A30 1.71320 -0.00005 0.00000 -0.00315 -0.00189 1.71131 A31 1.72193 0.00015 0.00000 -0.00441 -0.00570 1.71622 A32 2.09561 0.00004 0.00000 -0.00481 -0.00455 2.09107 A33 2.08586 -0.00006 0.00000 0.02105 0.01953 2.10539 A34 2.02427 0.00003 0.00000 -0.00562 -0.00456 2.01971 A35 2.07662 -0.00003 0.00000 0.00378 0.00214 2.07876 A36 2.08351 0.00004 0.00000 -0.00122 -0.00064 2.08287 A37 2.09653 -0.00002 0.00000 -0.00760 -0.00690 2.08963 A38 1.94480 0.00004 0.00000 -0.00219 -0.00005 1.94475 A39 1.84906 0.00009 0.00000 0.00135 0.00256 1.85162 A40 1.96520 0.00002 0.00000 -0.00124 -0.00670 1.95850 A41 1.85419 0.00000 0.00000 0.00745 0.00662 1.86080 A42 1.94947 -0.00006 0.00000 0.00007 0.00119 1.95066 A43 1.89406 -0.00007 0.00000 -0.00494 -0.00286 1.89120 A44 1.96477 0.00002 0.00000 0.00175 -0.00355 1.96122 A45 1.94354 0.00006 0.00000 0.01084 0.01238 1.95592 A46 1.84989 0.00004 0.00000 0.00822 0.00993 1.85982 A47 1.94919 -0.00001 0.00000 -0.00620 -0.00488 1.94431 A48 1.89528 -0.00015 0.00000 -0.01133 -0.00950 1.88578 A49 1.85429 0.00004 0.00000 -0.00356 -0.00451 1.84978 D1 -0.11884 0.00005 0.00000 0.02684 0.02823 -0.09061 D2 3.04215 0.00000 0.00000 0.01522 0.01714 3.05930 D3 0.07087 0.00001 0.00000 -0.05363 -0.05436 0.01652 D4 2.78552 -0.00009 0.00000 -0.06164 -0.06153 2.72399 D5 -1.85641 0.00004 0.00000 -0.07535 -0.07145 -1.92785 D6 -3.09252 0.00007 0.00000 -0.04069 -0.04195 -3.13447 D7 -0.37788 -0.00003 0.00000 -0.04870 -0.04912 -0.42700 D8 1.26339 0.00010 0.00000 -0.06241 -0.05904 1.20435 D9 0.11935 -0.00009 0.00000 0.00721 0.00615 0.12550 D10 -3.03979 -0.00006 0.00000 0.00878 0.00712 -3.03267 D11 -0.07223 0.00009 0.00000 -0.04186 -0.04136 -0.11359 D12 -2.77715 0.00010 0.00000 -0.04564 -0.04602 -2.82317 D13 1.86362 -0.00007 0.00000 -0.08473 -0.08837 1.77525 D14 3.08904 0.00007 0.00000 -0.04356 -0.04239 3.04665 D15 0.38412 0.00007 0.00000 -0.04735 -0.04705 0.33707 D16 -1.25830 -0.00009 0.00000 -0.08644 -0.08939 -1.34769 D17 0.00078 -0.00006 0.00000 0.05790 0.05785 0.05863 D18 -2.67623 0.00004 0.00000 0.06337 0.06272 -2.61351 D19 1.79221 0.00003 0.00000 0.08525 0.08511 1.87732 D20 2.66678 -0.00004 0.00000 0.06499 0.06559 2.73238 D21 -0.01023 0.00005 0.00000 0.07046 0.07047 0.06024 D22 -1.82498 0.00004 0.00000 0.09234 0.09286 -1.73212 D23 -1.80061 -0.00004 0.00000 0.12580 0.12480 -1.67580 D24 1.80556 0.00005 0.00000 0.13127 0.12968 1.93524 D25 -0.00918 0.00005 0.00000 0.15315 0.15207 0.14289 D26 -2.94247 0.00009 0.00000 -0.11452 -0.11474 -3.05721 D27 1.22466 0.00008 0.00000 -0.10528 -0.10609 1.11857 D28 -0.83487 0.00003 0.00000 -0.09758 -0.09953 -0.93440 D29 -1.00103 -0.00001 0.00000 -0.13818 -0.13757 -1.13860 D30 -3.11709 -0.00002 0.00000 -0.12894 -0.12892 3.03718 D31 1.10656 -0.00007 0.00000 -0.12124 -0.12235 0.98421 D32 1.24789 0.00001 0.00000 -0.12344 -0.12266 1.12523 D33 -0.86816 0.00000 0.00000 -0.11420 -0.11401 -0.98217 D34 -2.92769 -0.00006 0.00000 -0.10650 -0.10745 -3.03514 D35 2.95647 -0.00006 0.00000 -0.13047 -0.13078 2.82569 D36 -1.21090 -0.00011 0.00000 -0.12538 -0.12517 -1.33607 D37 0.84792 -0.00009 0.00000 -0.11987 -0.11870 0.72921 D38 1.01713 0.00006 0.00000 -0.13291 -0.13314 0.88399 D39 3.13294 0.00000 0.00000 -0.12781 -0.12753 3.00541 D40 -1.09143 0.00003 0.00000 -0.12231 -0.12107 -1.21250 D41 -1.23213 0.00003 0.00000 -0.12381 -0.12446 -1.35659 D42 0.88369 -0.00002 0.00000 -0.11872 -0.11885 0.76484 D43 2.94250 0.00000 0.00000 -0.11321 -0.11239 2.83011 D44 -1.17579 -0.00016 0.00000 -0.00347 -0.00145 -1.17724 D45 -2.95390 -0.00009 0.00000 -0.01229 -0.01211 -2.96601 D46 0.60806 0.00000 0.00000 0.01232 0.01155 0.61961 D47 1.71561 -0.00008 0.00000 0.01219 0.01382 1.72943 D48 -0.06250 0.00000 0.00000 0.00337 0.00316 -0.05934 D49 -2.78372 0.00008 0.00000 0.02798 0.02682 -2.75690 D50 -0.00080 0.00001 0.00000 0.04490 0.04492 0.04412 D51 2.89581 -0.00001 0.00000 0.02099 0.02055 2.91636 D52 -2.89407 -0.00005 0.00000 0.02863 0.02906 -2.86501 D53 0.00254 -0.00006 0.00000 0.00472 0.00469 0.00723 D54 -1.03177 0.00004 0.00000 -0.11693 -0.11784 -1.14962 D55 -3.04099 -0.00002 0.00000 -0.12542 -0.12713 3.11506 D56 1.17445 0.00000 0.00000 -0.11959 -0.12158 1.05287 D57 -2.77161 -0.00003 0.00000 -0.13341 -0.13243 -2.90405 D58 1.50235 -0.00009 0.00000 -0.14191 -0.14172 1.36063 D59 -0.56539 -0.00007 0.00000 -0.13607 -0.13618 -0.70156 D60 0.77353 0.00007 0.00000 -0.10990 -0.10969 0.66384 D61 -1.23569 0.00000 0.00000 -0.11839 -0.11897 -1.35466 D62 2.97976 0.00003 0.00000 -0.11256 -0.11343 2.86633 D63 1.17670 0.00015 0.00000 0.00997 0.00815 1.18486 D64 -1.71803 0.00015 0.00000 0.03313 0.03171 -1.68632 D65 2.95786 0.00004 0.00000 -0.00534 -0.00564 2.95222 D66 0.06312 0.00004 0.00000 0.01782 0.01792 0.08104 D67 -0.61268 0.00004 0.00000 0.02126 0.02187 -0.59081 D68 2.77577 0.00005 0.00000 0.04443 0.04543 2.82119 D69 -1.16402 -0.00007 0.00000 -0.12676 -0.12491 -1.28892 D70 1.04048 -0.00002 0.00000 -0.12498 -0.12432 0.91616 D71 3.04966 0.00008 0.00000 -0.11912 -0.11762 2.93204 D72 0.58263 -0.00011 0.00000 -0.14464 -0.14461 0.43802 D73 2.78713 -0.00006 0.00000 -0.14286 -0.14403 2.64310 D74 -1.48688 0.00004 0.00000 -0.13700 -0.13732 -1.62420 D75 -2.97092 -0.00010 0.00000 -0.11924 -0.11848 -3.08940 D76 -0.76642 -0.00006 0.00000 -0.11746 -0.11790 -0.88433 D77 1.24276 0.00005 0.00000 -0.11160 -0.11120 1.13156 D78 -0.01088 0.00006 0.00000 0.18684 0.18627 0.17539 D79 -2.21234 -0.00003 0.00000 0.17587 0.17640 -2.03594 D80 2.03183 0.00003 0.00000 0.19077 0.19039 2.22221 D81 2.19283 0.00007 0.00000 0.18296 0.18183 2.37466 D82 -0.00862 -0.00001 0.00000 0.17199 0.17195 0.16333 D83 -2.04764 0.00004 0.00000 0.18689 0.18594 -1.86170 D84 -2.05204 -0.00001 0.00000 0.18905 0.18883 -1.86321 D85 2.02969 -0.00009 0.00000 0.17808 0.17895 2.20864 D86 -0.00933 -0.00004 0.00000 0.19299 0.19295 0.18361 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.454400 0.001800 NO RMS Displacement 0.115957 0.001200 NO Predicted change in Energy=-8.296608D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.589565 -1.026528 -0.209978 2 8 0 2.098396 0.178682 0.280517 3 6 0 1.527285 1.253076 -0.402100 4 6 0 0.464298 0.692030 -1.269885 5 6 0 0.532753 -0.683961 -1.193302 6 1 0 0.089902 1.261797 -2.087190 7 1 0 0.269332 -1.374915 -1.958637 8 8 0 1.888087 2.374905 -0.231391 9 8 0 1.996746 -2.079901 0.168951 10 6 0 -2.172640 -0.699364 -0.695965 11 6 0 -1.251145 -1.402386 0.025902 12 6 0 -1.196890 1.313352 0.120445 13 6 0 -2.158984 0.696814 -0.624080 14 1 0 -2.746298 -1.182467 -1.463500 15 1 0 -1.131282 -2.457560 -0.131353 16 1 0 -1.064674 2.376535 0.047079 17 1 0 -2.728299 1.265491 -1.334104 18 6 0 -0.834061 -0.875830 1.388481 19 1 0 0.053428 -1.374637 1.749507 20 1 0 -1.636794 -1.137822 2.070914 21 6 0 -0.670125 0.668000 1.396109 22 1 0 0.348800 0.954622 1.604387 23 1 0 -1.264669 1.064969 2.211604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397149 0.000000 3 C 2.288534 1.395155 0.000000 4 C 2.311509 2.310314 1.482486 0.000000 5 C 1.483620 2.316793 2.316723 1.379820 0.000000 6 H 3.318033 3.288346 2.214875 1.064327 2.186579 7 H 2.218603 3.282217 3.303270 2.187385 1.064212 8 O 3.414575 2.264879 1.190722 2.436743 3.481216 9 O 1.191209 2.263620 3.413976 3.478829 2.438782 10 C 3.807547 4.468359 4.193785 3.036249 2.750770 11 C 2.875159 3.712685 3.867084 3.001397 2.277034 12 C 3.653566 3.488841 2.774493 2.253575 2.950738 13 C 4.146445 4.383154 3.734606 2.701609 3.078311 14 H 4.516121 5.325916 5.032092 3.722788 3.327716 15 H 3.075230 4.189299 4.572757 3.709724 2.653752 16 H 4.323413 3.858765 2.860450 2.628632 3.668372 17 H 5.016070 5.204339 4.356464 3.244327 3.801927 18 C 2.907188 3.307398 3.648887 3.348258 2.927559 19 H 2.514056 2.958484 3.702235 3.681936 3.060541 20 H 3.952751 4.346303 4.673712 4.350159 3.945634 21 C 3.249176 3.024680 2.899049 2.897416 3.159077 22 H 2.959117 2.327187 2.346037 2.888552 3.247438 23 H 4.287781 3.978041 3.829078 3.905019 4.228814 6 7 8 9 10 6 H 0.000000 7 H 2.645934 0.000000 8 O 2.813622 4.434512 0.000000 9 O 4.460176 2.829770 4.474079 0.000000 10 C 3.301629 2.830890 5.114340 4.476354 0.000000 11 C 3.655329 2.500200 4.918222 3.320886 1.365462 12 C 2.555805 3.701238 3.281428 4.660025 2.381100 13 C 2.741785 3.459743 4.398747 5.060547 1.398094 14 H 3.795714 3.062062 5.970806 5.095758 1.073117 15 H 4.376094 2.544171 5.699063 3.165022 2.120016 16 H 2.670354 4.458233 2.965864 5.408047 3.352739 17 H 2.917089 4.043213 4.874197 5.981377 2.139306 18 C 4.183712 3.559461 4.538872 3.309156 2.483516 19 H 4.655357 3.714424 4.620498 2.602315 3.375160 20 H 5.101909 4.463945 5.483124 4.208038 2.852192 21 C 3.614361 4.038615 3.479473 4.021080 2.916164 22 H 3.713370 4.257722 2.785084 3.739590 3.792750 23 H 4.511456 5.069231 4.198099 4.969856 3.520120 11 12 13 14 15 11 C 0.000000 12 C 2.717924 0.000000 13 C 2.377664 1.363840 0.000000 14 H 2.121831 3.337463 2.140388 0.000000 15 H 1.073541 3.779879 3.353957 2.451276 0.000000 16 H 3.783577 1.073881 2.114102 4.216183 4.837845 17 H 3.339036 2.112632 1.073148 2.451441 4.225894 18 C 1.519158 2.555793 2.877330 3.447386 2.213619 19 H 2.161826 3.382664 3.849621 4.266006 2.472629 20 H 2.097807 3.163242 3.301751 3.704736 2.616721 21 C 2.549814 1.523575 2.509720 3.988996 3.509264 22 H 3.256827 2.172540 3.364745 4.853732 4.104439 23 H 3.296258 2.106950 2.996071 4.555500 4.232665 16 17 18 19 20 16 H 0.000000 17 H 2.430994 0.000000 18 C 3.525680 3.947893 0.000000 19 H 4.268454 4.921070 1.080178 0.000000 20 H 4.095599 4.308299 1.085695 1.736730 0.000000 21 C 2.212383 3.470899 1.552529 2.195628 2.156572 22 H 2.538691 4.266135 2.190053 2.352393 2.922080 23 H 2.538773 3.841154 2.151663 2.811154 2.238428 21 22 23 21 C 0.000000 22 H 1.078768 0.000000 23 H 1.084480 1.727476 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284592 1.238218 -0.240375 2 8 0 -1.949265 0.182322 0.388368 3 6 0 -1.561734 -1.032603 -0.177525 4 6 0 -0.454390 -0.733096 -1.116594 5 6 0 -0.318790 0.637904 -1.193254 6 1 0 -0.191649 -1.437402 -1.870060 7 1 0 0.019939 1.194934 -2.034400 8 8 0 -2.077333 -2.063211 0.122181 9 8 0 -1.522100 2.375194 0.023925 10 6 0 2.373372 0.305314 -0.736761 11 6 0 1.586281 1.211481 -0.085735 12 6 0 1.138690 -1.439634 0.312217 13 6 0 2.158030 -1.057229 -0.509228 14 1 0 2.988440 0.611737 -1.561005 15 1 0 1.617246 2.249398 -0.358238 16 1 0 0.850455 -2.473015 0.359809 17 1 0 2.616853 -1.777766 -1.158808 18 6 0 1.137333 0.903654 1.332550 19 1 0 0.343336 1.564892 1.647379 20 1 0 1.989605 1.116028 1.970722 21 6 0 0.749915 -0.588682 1.514721 22 1 0 -0.293323 -0.696535 1.767233 23 1 0 1.304001 -0.978685 2.361470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2074528 0.9051743 0.6908559 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.6323884081 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.81D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997028 0.047555 0.000951 0.060598 Ang= 8.84 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602484628 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001919410 -0.000621454 -0.001920381 2 8 -0.000330988 -0.000581661 -0.002169013 3 6 0.000472316 0.000569970 -0.001485646 4 6 0.002997912 -0.008079254 0.002210641 5 6 0.000519625 0.007455303 0.000727872 6 1 0.000097448 -0.000024944 0.000959247 7 1 -0.000583159 -0.000120945 0.001324194 8 8 -0.000277434 0.001065702 -0.000170910 9 8 -0.000541555 -0.000830626 -0.000040888 10 6 -0.001857458 0.000757646 -0.001438283 11 6 0.000622398 -0.003266444 0.002793902 12 6 0.004377823 0.004191156 0.005030339 13 6 -0.003894798 -0.002444006 -0.004114154 14 1 0.000382316 0.000081006 -0.000309929 15 1 -0.000322498 -0.000177561 -0.000192008 16 1 0.000415081 0.000242515 0.000081738 17 1 -0.000787469 -0.000016673 0.000466614 18 6 0.000381421 -0.001266021 -0.000468638 19 1 0.000058272 0.000280476 -0.001147072 20 1 0.000397962 -0.000947827 -0.000762250 21 6 -0.000948610 0.002838472 0.001528078 22 1 -0.002442334 -0.000198658 -0.000057984 23 1 -0.000655680 0.001093825 -0.000845468 ------------------------------------------------------------------- Cartesian Forces: Max 0.008079254 RMS 0.002111606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005946654 RMS 0.001057199 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 42 43 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 --- -0.05875 0.00147 0.00396 0.01191 0.01480 Eigenvalues --- 0.01559 0.01762 0.02165 0.02353 0.02393 Eigenvalues --- 0.02815 0.03145 0.03570 0.03634 0.04473 Eigenvalues --- 0.04711 0.04938 0.05385 0.05552 0.06250 Eigenvalues --- 0.06908 0.07182 0.07376 0.07583 0.08248 Eigenvalues --- 0.09138 0.09259 0.09709 0.10736 0.10973 Eigenvalues --- 0.11988 0.13002 0.14500 0.14702 0.15458 Eigenvalues --- 0.15911 0.20449 0.21691 0.23771 0.24777 Eigenvalues --- 0.24999 0.27023 0.28356 0.29554 0.30629 Eigenvalues --- 0.34543 0.35741 0.35829 0.35844 0.35886 Eigenvalues --- 0.35994 0.36036 0.36112 0.36207 0.37021 Eigenvalues --- 0.37069 0.40762 0.42670 0.44823 0.57855 Eigenvalues --- 0.61015 1.10360 1.118781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 R17 1 0.57440 0.54800 0.18167 -0.16963 -0.14723 D20 D49 D67 D18 D46 1 0.13930 -0.12373 0.12135 -0.12094 -0.11525 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07664 -0.00532 0.00135 -0.05875 2 R2 0.00062 0.00304 -0.00134 0.00147 3 R3 -0.00008 -0.00761 -0.00048 0.00396 4 R4 0.07399 -0.00594 0.00106 0.01191 5 R5 -0.00388 0.00453 -0.00022 0.01480 6 R6 -0.00006 -0.00704 0.00066 0.01559 7 R7 -0.00675 -0.16963 0.00016 0.01762 8 R8 0.00074 -0.00393 -0.00111 0.02165 9 R9 -0.38868 0.57440 -0.00011 0.02353 10 R10 0.00075 -0.00519 -0.00008 0.02393 11 R11 -0.40944 0.54800 -0.00016 0.02815 12 R12 0.01295 -0.10194 0.00017 0.03145 13 R13 -0.24461 0.18167 -0.00162 0.03570 14 R14 -0.00008 0.00235 0.00103 0.03634 15 R15 0.00028 0.00004 0.00113 0.04473 16 R16 -0.02822 -0.00887 0.00097 0.04711 17 R17 0.01209 -0.14723 0.00018 0.04938 18 R18 0.00027 -0.00170 0.00067 0.05385 19 R19 -0.02136 -0.00521 0.00021 0.05552 20 R20 -0.00008 0.00197 -0.00212 0.06250 21 R21 0.00014 0.00261 -0.00087 0.06908 22 R22 -0.00019 0.00110 0.00045 0.07182 23 R23 -0.08703 0.01894 -0.00044 0.07376 24 R24 0.00020 0.00319 0.00013 0.07583 25 R25 -0.00014 0.00055 -0.00118 0.08248 26 A1 -0.07322 -0.00649 -0.00054 0.09138 27 A2 0.06429 -0.00155 0.00370 0.09259 28 A3 0.00796 0.00837 0.00317 0.09709 29 A4 0.04768 -0.02634 -0.00246 0.10736 30 A5 -0.07913 -0.00245 0.00146 0.10973 31 A6 0.06681 -0.00383 -0.00255 0.11988 32 A7 0.01045 0.00656 0.00016 0.13002 33 A8 0.04164 0.01962 0.00348 0.14500 34 A9 -0.14738 0.01115 0.00426 0.14702 35 A10 0.04059 -0.05352 0.00064 0.15458 36 A11 0.06197 0.02756 -0.00007 0.15911 37 A12 0.04384 -0.00620 0.00091 0.20449 38 A13 -0.00515 -0.06465 0.00352 0.21691 39 A14 0.03463 0.02446 0.00019 0.23771 40 A15 -0.14359 0.01284 -0.00017 0.24777 41 A16 0.05121 -0.07294 0.00006 0.24999 42 A17 0.06551 0.01849 -0.00005 0.27023 43 A18 0.02176 -0.00285 -0.00356 0.28356 44 A19 0.00507 -0.04542 0.00007 0.29554 45 A20 0.05730 0.01073 -0.00044 0.30629 46 A21 -0.00934 0.01010 -0.00279 0.34543 47 A22 -0.05102 -0.02198 0.00139 0.35741 48 A23 0.02389 -0.04462 -0.00080 0.35829 49 A24 0.02933 -0.02198 0.00013 0.35844 50 A25 0.02701 -0.05438 0.00004 0.35886 51 A26 0.06774 0.02062 0.00052 0.35994 52 A27 -0.13048 0.02725 -0.00009 0.36036 53 A28 0.02781 0.00441 0.00015 0.36112 54 A29 0.01430 -0.03432 -0.00341 0.36207 55 A30 0.04712 -0.01789 -0.00077 0.37021 56 A31 0.02158 -0.07192 -0.00023 0.37069 57 A32 0.07243 0.00635 0.00426 0.40762 58 A33 -0.13213 0.02886 0.00298 0.42670 59 A34 0.02735 0.01294 0.00257 0.44823 60 A35 0.05648 0.01644 0.00021 0.57855 61 A36 -0.05012 -0.01526 -0.00230 0.61015 62 A37 -0.00923 0.00580 -0.00023 1.10360 63 A38 0.01760 0.00262 0.00096 1.11878 64 A39 0.01862 -0.01678 0.000001000.00000 65 A40 0.02031 0.01976 0.000001000.00000 66 A41 -0.00202 0.00063 0.000001000.00000 67 A42 -0.04313 0.00223 0.000001000.00000 68 A43 -0.01002 -0.01112 0.000001000.00000 69 A44 0.02885 0.02093 0.000001000.00000 70 A45 0.01943 0.00498 0.000001000.00000 71 A46 0.01113 -0.01628 0.000001000.00000 72 A47 -0.04865 0.00240 0.000001000.00000 73 A48 -0.00993 -0.01616 0.000001000.00000 74 A49 -0.00089 0.00088 0.000001000.00000 75 D1 -0.23147 0.07627 0.000001000.00000 76 D2 -0.12423 0.04057 0.000001000.00000 77 D3 0.13938 -0.04897 0.000001000.00000 78 D4 0.07433 0.07030 0.000001000.00000 79 D5 0.08655 -0.02377 0.000001000.00000 80 D6 0.01855 -0.00873 0.000001000.00000 81 D7 -0.04650 0.11054 0.000001000.00000 82 D8 -0.03428 0.01647 0.000001000.00000 83 D9 0.22770 -0.07421 0.000001000.00000 84 D10 0.12318 -0.05849 0.000001000.00000 85 D11 -0.13332 0.03796 0.000001000.00000 86 D12 -0.06586 -0.08973 0.000001000.00000 87 D13 -0.06461 0.01531 0.000001000.00000 88 D14 -0.01639 0.02044 0.000001000.00000 89 D15 0.05107 -0.10726 0.000001000.00000 90 D16 0.05232 -0.00221 0.000001000.00000 91 D17 0.00001 0.00640 0.000001000.00000 92 D18 0.13821 -0.12094 0.000001000.00000 93 D19 0.08084 -0.06690 0.000001000.00000 94 D20 -0.13992 0.13930 0.000001000.00000 95 D21 -0.00172 0.01196 0.000001000.00000 96 D22 -0.05909 0.06601 0.000001000.00000 97 D23 -0.07589 0.06121 0.000001000.00000 98 D24 0.06231 -0.06614 0.000001000.00000 99 D25 0.00494 -0.01209 0.000001000.00000 100 D26 0.01868 -0.00960 0.000001000.00000 101 D27 -0.06533 -0.00651 0.000001000.00000 102 D28 -0.11010 0.00134 0.000001000.00000 103 D29 0.08353 -0.00762 0.000001000.00000 104 D30 -0.00048 -0.00453 0.000001000.00000 105 D31 -0.04524 0.00332 0.000001000.00000 106 D32 0.16324 -0.00743 0.000001000.00000 107 D33 0.07923 -0.00434 0.000001000.00000 108 D34 0.03447 0.00351 0.000001000.00000 109 D35 -0.00898 -0.00495 0.000001000.00000 110 D36 0.07145 0.00221 0.000001000.00000 111 D37 0.11478 -0.01248 0.000001000.00000 112 D38 -0.07252 -0.00186 0.000001000.00000 113 D39 0.00791 0.00530 0.000001000.00000 114 D40 0.05124 -0.00939 0.000001000.00000 115 D41 -0.15021 -0.00299 0.000001000.00000 116 D42 -0.06978 0.00416 0.000001000.00000 117 D43 -0.02645 -0.01053 0.000001000.00000 118 D44 0.06251 -0.03197 0.000001000.00000 119 D45 -0.00130 0.01698 0.000001000.00000 120 D46 0.08011 -0.11525 0.000001000.00000 121 D47 0.04100 -0.04044 0.000001000.00000 122 D48 -0.02280 0.00850 0.000001000.00000 123 D49 0.05860 -0.12373 0.000001000.00000 124 D50 -0.00163 -0.00017 0.000001000.00000 125 D51 -0.01488 0.02955 0.000001000.00000 126 D52 0.01413 0.00387 0.000001000.00000 127 D53 0.00087 0.03359 0.000001000.00000 128 D54 -0.01891 0.01151 0.000001000.00000 129 D55 -0.03615 0.01906 0.000001000.00000 130 D56 -0.04660 0.03209 0.000001000.00000 131 D57 -0.02851 0.08853 0.000001000.00000 132 D58 -0.04574 0.09607 0.000001000.00000 133 D59 -0.05620 0.10911 0.000001000.00000 134 D60 0.03747 -0.04219 0.000001000.00000 135 D61 0.02024 -0.03464 0.000001000.00000 136 D62 0.00978 -0.02161 0.000001000.00000 137 D63 -0.07301 0.02084 0.000001000.00000 138 D64 -0.05335 -0.00570 0.000001000.00000 139 D65 0.00303 -0.01935 0.000001000.00000 140 D66 0.02269 -0.04590 0.000001000.00000 141 D67 -0.08304 0.12135 0.000001000.00000 142 D68 -0.06339 0.09481 0.000001000.00000 143 D69 0.06861 -0.03077 0.000001000.00000 144 D70 0.04197 -0.00663 0.000001000.00000 145 D71 0.05764 -0.01259 0.000001000.00000 146 D72 0.06711 -0.10931 0.000001000.00000 147 D73 0.04047 -0.08517 0.000001000.00000 148 D74 0.05614 -0.09113 0.000001000.00000 149 D75 -0.00375 0.02428 0.000001000.00000 150 D76 -0.03040 0.04841 0.000001000.00000 151 D77 -0.01472 0.04245 0.000001000.00000 152 D78 0.00072 0.00606 0.000001000.00000 153 D79 -0.00913 -0.01922 0.000001000.00000 154 D80 0.02481 -0.01199 0.000001000.00000 155 D81 0.00604 0.02696 0.000001000.00000 156 D82 -0.00381 0.00169 0.000001000.00000 157 D83 0.03013 0.00891 0.000001000.00000 158 D84 -0.02756 0.02214 0.000001000.00000 159 D85 -0.03741 -0.00313 0.000001000.00000 160 D86 -0.00348 0.00409 0.000001000.00000 RFO step: Lambda0=3.117894802D-05 Lambda=-1.85087206D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05006340 RMS(Int)= 0.00102238 Iteration 2 RMS(Cart)= 0.00137838 RMS(Int)= 0.00026143 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00026143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64023 -0.00086 0.00000 -0.00070 -0.00087 2.63936 R2 2.80364 -0.00075 0.00000 -0.00399 -0.00402 2.79962 R3 2.25106 0.00054 0.00000 0.00017 0.00017 2.25123 R4 2.63646 -0.00050 0.00000 0.00031 0.00023 2.63669 R5 2.80149 -0.00096 0.00000 -0.00234 -0.00222 2.79928 R6 2.25014 0.00090 0.00000 0.00082 0.00082 2.25096 R7 2.60748 -0.00392 0.00000 -0.01227 -0.01223 2.59525 R8 2.01129 -0.00078 0.00000 -0.00204 -0.00204 2.00924 R9 4.25864 0.00315 0.00000 0.00161 0.00170 4.26034 R10 2.01107 -0.00073 0.00000 -0.00183 -0.00183 2.00924 R11 4.30297 0.00171 0.00000 -0.01774 -0.01791 4.28506 R12 2.58035 0.00225 0.00000 0.00887 0.00889 2.58924 R13 2.64201 -0.00058 0.00000 -0.00289 -0.00282 2.63919 R14 2.02790 -0.00002 0.00000 -0.00002 -0.00002 2.02788 R15 2.02870 0.00017 0.00000 0.00054 0.00054 2.02924 R16 2.87079 -0.00050 0.00000 -0.00208 -0.00199 2.86881 R17 2.57728 0.00595 0.00000 0.01567 0.01571 2.59300 R18 2.02934 0.00029 0.00000 0.00045 0.00045 2.02979 R19 2.87914 -0.00165 0.00000 -0.00756 -0.00762 2.87151 R20 2.02796 0.00010 0.00000 0.00000 0.00000 2.02796 R21 2.04124 -0.00047 0.00000 -0.00147 -0.00147 2.03977 R22 2.05167 -0.00054 0.00000 -0.00160 -0.00160 2.05007 R23 2.93385 0.00339 0.00000 0.01218 0.01225 2.94610 R24 2.03858 -0.00237 0.00000 -0.00227 -0.00227 2.03631 R25 2.04937 0.00012 0.00000 0.00034 0.00034 2.04971 A1 1.86808 -0.00042 0.00000 -0.00488 -0.00495 1.86314 A2 2.12544 0.00107 0.00000 0.00612 0.00614 2.13158 A3 2.28962 -0.00065 0.00000 -0.00131 -0.00129 2.28834 A4 1.92138 -0.00010 0.00000 0.00272 0.00263 1.92401 A5 1.86344 -0.00067 0.00000 -0.00344 -0.00328 1.86015 A6 2.13099 0.00107 0.00000 0.00421 0.00413 2.13512 A7 2.28861 -0.00039 0.00000 -0.00076 -0.00084 2.28777 A8 1.88529 0.00082 0.00000 0.00269 0.00222 1.88751 A9 2.09339 -0.00122 0.00000 -0.00667 -0.00647 2.08692 A10 1.63391 0.00145 0.00000 0.03385 0.03410 1.66801 A11 2.20672 0.00013 0.00000 0.00000 0.00027 2.20698 A12 1.85175 0.00074 0.00000 0.01591 0.01504 1.86679 A13 1.63771 -0.00146 0.00000 -0.03514 -0.03489 1.60282 A14 1.87799 0.00037 0.00000 0.00498 0.00510 1.88309 A15 2.09792 -0.00130 0.00000 -0.00980 -0.00994 2.08798 A16 1.70149 0.00169 0.00000 0.00971 0.00979 1.71128 A17 2.20839 0.00070 0.00000 0.00333 0.00340 2.21179 A18 1.88124 0.00057 0.00000 -0.00127 -0.00199 1.87925 A19 1.55709 -0.00166 0.00000 -0.00528 -0.00480 1.55229 A20 2.07188 0.00019 0.00000 0.00424 0.00395 2.07583 A21 2.10261 -0.00013 0.00000 -0.00469 -0.00456 2.09805 A22 2.08468 -0.00014 0.00000 -0.00107 -0.00095 2.08374 A23 1.65409 -0.00046 0.00000 -0.00368 -0.00359 1.65051 A24 1.71551 -0.00005 0.00000 -0.00162 -0.00137 1.71414 A25 1.72723 0.00057 0.00000 -0.00357 -0.00400 1.72323 A26 2.09898 -0.00059 0.00000 -0.00391 -0.00389 2.09508 A27 2.07259 -0.00020 0.00000 0.00606 0.00578 2.07837 A28 2.02797 0.00076 0.00000 0.00167 0.00191 2.02988 A29 1.62940 -0.00120 0.00000 0.00373 0.00379 1.63319 A30 1.71131 0.00062 0.00000 0.00379 0.00390 1.71522 A31 1.71622 0.00093 0.00000 0.00777 0.00755 1.72377 A32 2.09107 0.00000 0.00000 0.00318 0.00316 2.09423 A33 2.10539 -0.00024 0.00000 -0.01068 -0.01105 2.09434 A34 2.01971 0.00012 0.00000 0.00155 0.00182 2.02153 A35 2.07876 -0.00042 0.00000 -0.00097 -0.00128 2.07748 A36 2.08287 -0.00008 0.00000 0.00125 0.00133 2.08420 A37 2.08963 0.00050 0.00000 0.00360 0.00369 2.09332 A38 1.94475 -0.00017 0.00000 -0.00258 -0.00208 1.94266 A39 1.85162 -0.00115 0.00000 -0.00549 -0.00530 1.84632 A40 1.95850 0.00061 0.00000 0.00629 0.00513 1.96363 A41 1.86080 0.00025 0.00000 -0.00087 -0.00106 1.85974 A42 1.95066 -0.00029 0.00000 -0.00127 -0.00104 1.94963 A43 1.89120 0.00072 0.00000 0.00353 0.00398 1.89517 A44 1.96122 -0.00041 0.00000 0.00440 0.00310 1.96432 A45 1.95592 -0.00002 0.00000 -0.01113 -0.01082 1.94510 A46 1.85982 -0.00062 0.00000 -0.00558 -0.00516 1.85466 A47 1.94431 -0.00037 0.00000 -0.00200 -0.00156 1.94275 A48 1.88578 0.00162 0.00000 0.01209 0.01241 1.89819 A49 1.84978 -0.00010 0.00000 0.00301 0.00276 1.85254 D1 -0.09061 0.00001 0.00000 -0.00421 -0.00400 -0.09461 D2 3.05930 -0.00017 0.00000 0.00311 0.00340 3.06270 D3 0.01652 0.00007 0.00000 0.01891 0.01879 0.03530 D4 2.72399 -0.00014 0.00000 0.01722 0.01724 2.74123 D5 -1.92785 -0.00131 0.00000 0.01515 0.01566 -1.91219 D6 -3.13447 0.00029 0.00000 0.01069 0.01052 -3.12395 D7 -0.42700 0.00007 0.00000 0.00900 0.00897 -0.41803 D8 1.20435 -0.00109 0.00000 0.00693 0.00740 1.21175 D9 0.12550 -0.00013 0.00000 -0.01118 -0.01128 0.11423 D10 -3.03267 0.00034 0.00000 -0.01069 -0.01089 -3.04355 D11 -0.11359 0.00011 0.00000 0.02335 0.02338 -0.09021 D12 -2.82317 0.00057 0.00000 0.03128 0.03115 -2.79202 D13 1.77525 0.00157 0.00000 0.05307 0.05265 1.82790 D14 3.04665 -0.00044 0.00000 0.02274 0.02288 3.06953 D15 0.33707 0.00002 0.00000 0.03066 0.03064 0.36771 D16 -1.34769 0.00102 0.00000 0.05246 0.05215 -1.29554 D17 0.05863 -0.00009 0.00000 -0.02533 -0.02536 0.03327 D18 -2.61351 0.00080 0.00000 -0.01934 -0.01945 -2.63296 D19 1.87732 0.00220 0.00000 -0.01286 -0.01303 1.86428 D20 2.73238 -0.00099 0.00000 -0.03595 -0.03589 2.69649 D21 0.06024 -0.00011 0.00000 -0.02996 -0.02997 0.03026 D22 -1.73212 0.00130 0.00000 -0.02348 -0.02356 -1.75568 D23 -1.67580 -0.00226 0.00000 -0.06974 -0.06996 -1.74576 D24 1.93524 -0.00137 0.00000 -0.06375 -0.06404 1.87120 D25 0.14289 0.00003 0.00000 -0.05727 -0.05763 0.08526 D26 -3.05721 -0.00133 0.00000 0.03643 0.03610 -3.02111 D27 1.11857 -0.00118 0.00000 0.03186 0.03149 1.15005 D28 -0.93440 -0.00167 0.00000 0.02751 0.02682 -0.90758 D29 -1.13860 0.00015 0.00000 0.05316 0.05323 -1.08538 D30 3.03718 0.00029 0.00000 0.04860 0.04861 3.08579 D31 0.98421 -0.00020 0.00000 0.04425 0.04395 1.02816 D32 1.12523 -0.00010 0.00000 0.04322 0.04333 1.16856 D33 -0.98217 0.00004 0.00000 0.03865 0.03871 -0.94346 D34 -3.03514 -0.00045 0.00000 0.03431 0.03405 -3.00109 D35 2.82569 0.00194 0.00000 0.05959 0.05955 2.88524 D36 -1.33607 0.00123 0.00000 0.05445 0.05451 -1.28156 D37 0.72921 0.00215 0.00000 0.05487 0.05516 0.78437 D38 0.88399 0.00072 0.00000 0.05070 0.05067 0.93465 D39 3.00541 0.00000 0.00000 0.04555 0.04563 3.05104 D40 -1.21250 0.00092 0.00000 0.04598 0.04628 -1.16622 D41 -1.35659 0.00049 0.00000 0.04952 0.04938 -1.30721 D42 0.76484 -0.00022 0.00000 0.04438 0.04434 0.80918 D43 2.83011 0.00070 0.00000 0.04480 0.04499 2.87510 D44 -1.17724 -0.00001 0.00000 0.00123 0.00155 -1.17569 D45 -2.96601 0.00046 0.00000 0.00625 0.00618 -2.95983 D46 0.61961 0.00034 0.00000 -0.00378 -0.00399 0.61562 D47 1.72943 -0.00043 0.00000 -0.00625 -0.00594 1.72349 D48 -0.05934 0.00004 0.00000 -0.00123 -0.00132 -0.06065 D49 -2.75690 -0.00008 0.00000 -0.01126 -0.01148 -2.76838 D50 0.04412 -0.00027 0.00000 -0.01996 -0.01993 0.02419 D51 2.91636 -0.00018 0.00000 -0.00338 -0.00343 2.91293 D52 -2.86501 0.00015 0.00000 -0.01205 -0.01200 -2.87701 D53 0.00723 0.00024 0.00000 0.00452 0.00451 0.01173 D54 -1.14962 -0.00027 0.00000 0.05647 0.05636 -1.09325 D55 3.11506 0.00018 0.00000 0.06197 0.06169 -3.10644 D56 1.05287 -0.00031 0.00000 0.05766 0.05736 1.11023 D57 -2.90405 -0.00001 0.00000 0.06130 0.06143 -2.84262 D58 1.36063 0.00044 0.00000 0.06679 0.06675 1.42738 D59 -0.70156 -0.00006 0.00000 0.06248 0.06242 -0.63914 D60 0.66384 0.00020 0.00000 0.05313 0.05314 0.71699 D61 -1.35466 0.00065 0.00000 0.05863 0.05847 -1.29620 D62 2.86633 0.00015 0.00000 0.05432 0.05414 2.92047 D63 1.18486 -0.00039 0.00000 -0.00473 -0.00499 1.17987 D64 -1.68632 -0.00039 0.00000 -0.02100 -0.02120 -1.70752 D65 2.95222 -0.00038 0.00000 0.00247 0.00241 2.95462 D66 0.08104 -0.00038 0.00000 -0.01380 -0.01381 0.06723 D67 -0.59081 -0.00070 0.00000 -0.01422 -0.01410 -0.60491 D68 2.82119 -0.00070 0.00000 -0.03049 -0.03031 2.79088 D69 -1.28892 0.00202 0.00000 0.06437 0.06451 -1.22441 D70 0.91616 0.00117 0.00000 0.05620 0.05619 0.97234 D71 2.93204 0.00067 0.00000 0.05070 0.05091 2.98295 D72 0.43802 0.00112 0.00000 0.07106 0.07093 0.50896 D73 2.64310 0.00027 0.00000 0.06289 0.06261 2.70571 D74 -1.62420 -0.00023 0.00000 0.05738 0.05733 -1.56687 D75 -3.08940 0.00079 0.00000 0.05553 0.05555 -3.03386 D76 -0.88433 -0.00006 0.00000 0.04736 0.04722 -0.83710 D77 1.13156 -0.00056 0.00000 0.04185 0.04194 1.17351 D78 0.17539 -0.00085 0.00000 -0.08778 -0.08799 0.08739 D79 -2.03594 -0.00019 0.00000 -0.07473 -0.07469 -2.11063 D80 2.22221 -0.00082 0.00000 -0.08445 -0.08462 2.13760 D81 2.37466 -0.00082 0.00000 -0.08728 -0.08755 2.28712 D82 0.16333 -0.00016 0.00000 -0.07422 -0.07424 0.08909 D83 -1.86170 -0.00080 0.00000 -0.08395 -0.08417 -1.94587 D84 -1.86321 -0.00024 0.00000 -0.08690 -0.08698 -1.95019 D85 2.20864 0.00042 0.00000 -0.07384 -0.07368 2.13497 D86 0.18361 -0.00022 0.00000 -0.08357 -0.08360 0.10001 Item Value Threshold Converged? Maximum Force 0.005947 0.000450 NO RMS Force 0.001057 0.000300 NO Maximum Displacement 0.214720 0.001800 NO RMS Displacement 0.050029 0.001200 NO Predicted change in Energy=-1.090980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.605206 -1.075124 -0.265232 2 8 0 2.137334 0.107210 0.254066 3 6 0 1.557564 1.212346 -0.369905 4 6 0 0.477046 0.689166 -1.237691 5 6 0 0.522582 -0.682834 -1.197360 6 1 0 0.111817 1.285836 -2.038369 7 1 0 0.224357 -1.351823 -1.968074 8 8 0 1.923674 2.326497 -0.161371 9 8 0 2.007497 -2.147931 0.061014 10 6 0 -2.170556 -0.705560 -0.687036 11 6 0 -1.237469 -1.393868 0.042987 12 6 0 -1.214248 1.330836 0.107831 13 6 0 -2.168097 0.690322 -0.642319 14 1 0 -2.739470 -1.207128 -1.446197 15 1 0 -1.112122 -2.450144 -0.104221 16 1 0 -1.086743 2.393756 0.020219 17 1 0 -2.743702 1.241698 -1.360868 18 6 0 -0.805247 -0.846616 1.391448 19 1 0 0.119436 -1.296721 1.719275 20 1 0 -1.568479 -1.160359 2.095681 21 6 0 -0.725590 0.710290 1.405960 22 1 0 0.266237 1.049368 1.655877 23 1 0 -1.378294 1.085681 2.186693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396691 0.000000 3 C 2.290359 1.395278 0.000000 4 C 2.308927 2.306636 1.481313 0.000000 5 C 1.481495 2.310461 2.312482 1.373348 0.000000 6 H 3.308830 3.278282 2.208926 1.063245 2.179836 7 H 2.209746 3.275083 3.302506 2.182418 1.063242 8 O 3.418074 2.267922 1.191157 2.435580 3.477413 9 O 1.191298 2.267110 3.417542 3.475347 2.436183 10 C 3.817182 4.483770 4.204499 3.042742 2.741157 11 C 2.877047 3.699607 3.843832 2.986424 2.267556 12 C 3.725203 3.570959 2.815175 2.254472 2.962258 13 C 4.182918 4.436244 3.771904 2.711318 3.071381 14 H 4.504255 5.329315 5.047451 3.739703 3.313275 15 H 3.049668 4.150590 4.540005 3.696685 2.643974 16 H 4.400136 3.959501 2.922376 2.633135 3.679379 17 H 5.047879 5.264940 4.414041 3.270119 3.794624 18 C 2.933784 3.295787 3.595076 3.303828 2.914084 19 H 2.488952 2.861778 3.567675 3.579843 3.007680 20 H 3.956444 4.327971 4.634759 4.326232 3.929973 21 C 3.378342 3.144344 2.935736 2.904422 3.205620 22 H 3.161797 2.520662 2.407879 2.923512 3.347715 23 H 4.425187 4.129418 3.895061 3.914833 4.265301 6 7 8 9 10 6 H 0.000000 7 H 2.640994 0.000000 8 O 2.808723 4.436428 0.000000 9 O 4.448794 2.816128 4.480735 0.000000 10 C 3.316774 2.791831 5.121759 4.482872 0.000000 11 C 3.651497 2.486578 4.886277 3.331478 1.370165 12 C 2.523222 3.684512 3.303085 4.741694 2.386053 13 C 2.738905 3.413475 4.432942 5.097641 1.396600 14 H 3.833455 3.012900 5.990175 5.068579 1.073107 15 H 4.381381 2.542918 5.660002 3.138576 2.122152 16 H 2.627131 4.438654 3.016639 5.495718 3.358664 17 H 2.935123 3.988035 4.939634 6.007098 2.138775 18 C 4.141498 3.549888 4.463957 3.372686 2.490795 19 H 4.559555 3.689252 4.463162 2.653142 3.373998 20 H 5.088972 4.445787 5.426563 4.231168 2.883202 21 C 3.591087 4.066794 3.476672 4.177089 2.910875 22 H 3.705026 4.347469 2.771380 3.974707 3.808803 23 H 4.484601 5.076613 4.237455 5.141823 3.477721 11 12 13 14 15 11 C 0.000000 12 C 2.725575 0.000000 13 C 2.383183 1.372156 0.000000 14 H 2.123334 3.344035 2.138458 0.000000 15 H 1.073825 3.788299 3.356659 2.448315 0.000000 16 H 3.790690 1.074119 2.123669 4.224719 4.845565 17 H 3.344511 2.122323 1.073149 2.450316 4.227400 18 C 1.518107 2.560518 2.890631 3.453030 2.214159 19 H 2.158835 3.358499 3.841649 4.266331 2.484403 20 H 2.092283 3.206724 3.358751 3.730724 2.590633 21 C 2.558749 1.519540 2.505329 3.983341 3.523975 22 H 3.291192 2.160442 3.366987 4.873286 4.152638 23 H 3.280773 2.099685 2.963682 4.506402 4.221515 16 17 18 19 20 16 H 0.000000 17 H 2.445436 0.000000 18 C 3.529805 3.961554 0.000000 19 H 4.238075 4.912068 1.079399 0.000000 20 H 4.143832 4.370212 1.084851 1.734743 0.000000 21 C 2.210151 3.465618 1.559010 2.200074 2.164603 22 H 2.512631 4.265850 2.193800 2.351532 2.905599 23 H 2.547484 3.804454 2.166696 2.852633 2.255914 21 22 23 21 C 0.000000 22 H 1.077568 0.000000 23 H 1.084659 1.728458 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369396 1.197342 -0.219915 2 8 0 -1.980949 0.096678 0.384474 3 6 0 -1.515383 -1.088119 -0.186756 4 6 0 -0.423601 -0.709936 -1.113729 5 6 0 -0.353656 0.660992 -1.155558 6 1 0 -0.135157 -1.381048 -1.886322 7 1 0 -0.025818 1.256248 -1.973284 8 8 0 -1.965908 -2.153144 0.098909 9 8 0 -1.670452 2.317587 0.051392 10 6 0 2.347073 0.484765 -0.720877 11 6 0 1.498371 1.291104 -0.008926 12 6 0 1.250925 -1.413386 0.221848 13 6 0 2.230074 -0.900893 -0.591435 14 1 0 2.930984 0.891191 -1.524260 15 1 0 1.456557 2.343838 -0.216541 16 1 0 1.032788 -2.464943 0.202432 17 1 0 2.734464 -1.540024 -1.290544 18 6 0 1.065767 0.861947 1.381515 19 1 0 0.192707 1.407219 1.706395 20 1 0 1.874684 1.150256 2.044412 21 6 0 0.857526 -0.679088 1.492692 22 1 0 -0.150493 -0.917646 1.789578 23 1 0 1.501553 -1.062419 2.276766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2034994 0.8963515 0.6838205 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.5815952556 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.80D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999422 -0.020299 -0.002574 -0.027164 Ang= -3.90 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603411382 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224267 0.000423044 0.000204929 2 8 -0.000175852 -0.000094120 0.000482817 3 6 0.000097155 -0.000123419 -0.000101704 4 6 0.000125103 -0.000001627 0.000147306 5 6 -0.000603801 -0.000459918 -0.000031875 6 1 -0.000007458 0.000142596 -0.000023203 7 1 -0.000202242 0.000129605 -0.000117307 8 8 -0.000061129 -0.000239680 0.000090315 9 8 0.000025423 0.000108451 0.000022600 10 6 0.000155072 -0.000639720 0.000101784 11 6 -0.000087920 0.000432096 -0.000381431 12 6 -0.000799623 -0.000372710 -0.000888702 13 6 0.000580454 0.000924241 0.000745907 14 1 0.000048530 0.000007085 -0.000091864 15 1 -0.000081393 -0.000021592 0.000319232 16 1 0.000077002 -0.000037454 -0.000176620 17 1 -0.000007908 0.000034518 0.000034336 18 6 -0.000209946 0.000279595 -0.000238441 19 1 0.000289720 -0.000035572 -0.000374340 20 1 0.000297086 -0.000076131 0.000400018 21 6 0.000241315 -0.000149005 -0.000349724 22 1 0.000456379 0.000223913 0.000431855 23 1 -0.000380232 -0.000454196 -0.000205887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924241 RMS 0.000325882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000902386 RMS 0.000188555 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 13 15 16 17 18 24 25 26 30 34 35 43 46 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 --- -0.06080 0.00075 0.00359 0.00954 0.01476 Eigenvalues --- 0.01528 0.01705 0.02098 0.02358 0.02409 Eigenvalues --- 0.02811 0.03129 0.03523 0.03638 0.04457 Eigenvalues --- 0.04705 0.04942 0.05374 0.05475 0.06255 Eigenvalues --- 0.06886 0.07158 0.07389 0.07555 0.08278 Eigenvalues --- 0.09151 0.09239 0.09727 0.10727 0.10881 Eigenvalues --- 0.12009 0.13203 0.14587 0.14774 0.15489 Eigenvalues --- 0.15922 0.20485 0.21739 0.24044 0.24856 Eigenvalues --- 0.24998 0.27484 0.29433 0.29641 0.30697 Eigenvalues --- 0.34578 0.35789 0.35833 0.35848 0.35888 Eigenvalues --- 0.35997 0.36038 0.36177 0.36581 0.37023 Eigenvalues --- 0.37070 0.41217 0.42904 0.44892 0.57867 Eigenvalues --- 0.61229 1.10361 1.118831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 R17 1 0.57316 0.54573 0.17915 -0.17110 -0.14415 D18 D7 D20 D67 D49 1 -0.14204 0.14133 0.13868 0.12013 -0.11379 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07461 -0.00485 -0.00001 -0.06080 2 R2 0.00033 0.00178 -0.00070 0.00075 3 R3 -0.00010 -0.00718 -0.00028 0.00359 4 R4 0.07319 -0.00601 -0.00009 0.00954 5 R5 -0.00234 0.00402 0.00022 0.01476 6 R6 -0.00010 -0.00647 0.00002 0.01528 7 R7 -0.00305 -0.17110 0.00007 0.01705 8 R8 0.00097 -0.00400 0.00002 0.02098 9 R9 -0.39243 0.57316 -0.00008 0.02358 10 R10 0.00097 -0.00587 0.00002 0.02409 11 R11 -0.41246 0.54573 -0.00001 0.02811 12 R12 0.01360 -0.09936 -0.00001 0.03129 13 R13 -0.24373 0.17915 0.00019 0.03523 14 R14 -0.00010 0.00253 -0.00007 0.03638 15 R15 0.00033 -0.00040 0.00004 0.04457 16 R16 -0.02614 -0.01005 -0.00011 0.04705 17 R17 0.01291 -0.14415 0.00006 0.04942 18 R18 0.00031 -0.00163 0.00005 0.05374 19 R19 -0.02208 -0.00639 -0.00002 0.05475 20 R20 -0.00010 0.00201 -0.00003 0.06255 21 R21 0.00021 0.00242 0.00012 0.06886 22 R22 -0.00019 0.00061 0.00005 0.07158 23 R23 -0.08607 0.01945 0.00008 0.07389 24 R24 0.00031 0.00419 0.00004 0.07555 25 R25 -0.00018 0.00027 0.00020 0.08278 26 A1 -0.07276 -0.00678 -0.00026 0.09151 27 A2 0.06346 -0.00084 -0.00024 0.09239 28 A3 0.00751 0.00836 -0.00001 0.09727 29 A4 0.04763 -0.02673 0.00018 0.10727 30 A5 -0.07613 -0.00343 -0.00027 0.10881 31 A6 0.06509 -0.00314 0.00034 0.12009 32 A7 0.00922 0.00676 -0.00036 0.13203 33 A8 0.03905 0.01977 -0.00020 0.14587 34 A9 -0.14631 0.01360 -0.00106 0.14774 35 A10 0.04096 -0.05896 0.00019 0.15489 36 A11 0.06159 0.02551 -0.00005 0.15922 37 A12 0.04273 -0.00466 -0.00008 0.20485 38 A13 -0.00260 -0.06033 -0.00071 0.21739 39 A14 0.03489 0.02520 0.00020 0.24044 40 A15 -0.14293 0.01693 0.00027 0.24856 41 A16 0.04969 -0.07749 -0.00002 0.24998 42 A17 0.06311 0.02290 0.00061 0.27484 43 A18 0.02264 -0.00575 0.00043 0.29433 44 A19 0.00839 -0.05618 0.00011 0.29641 45 A20 0.05603 0.01068 -0.00007 0.30697 46 A21 -0.00886 0.00889 0.00078 0.34578 47 A22 -0.04990 -0.02068 -0.00010 0.35789 48 A23 0.02461 -0.04304 0.00012 0.35833 49 A24 0.03046 -0.02815 -0.00007 0.35848 50 A25 0.02776 -0.04830 0.00004 0.35888 51 A26 0.06753 0.01694 -0.00009 0.35997 52 A27 -0.13026 0.02462 0.00007 0.36038 53 A28 0.02745 0.00892 0.00042 0.36177 54 A29 0.01588 -0.03910 0.00096 0.36581 55 A30 0.04761 -0.01831 0.00008 0.37023 56 A31 0.02118 -0.06362 0.00009 0.37070 57 A32 0.07014 0.00436 -0.00035 0.41217 58 A33 -0.13173 0.02995 -0.00019 0.42904 59 A34 0.02710 0.01460 -0.00020 0.44892 60 A35 0.05554 0.01476 -0.00013 0.57867 61 A36 -0.04926 -0.01243 -0.00013 0.61229 62 A37 -0.00893 0.00535 0.00010 1.10361 63 A38 0.01818 0.00878 -0.00024 1.11883 64 A39 0.01696 -0.02142 0.000001000.00000 65 A40 0.02146 0.01713 0.000001000.00000 66 A41 -0.00143 0.00466 0.000001000.00000 67 A42 -0.04408 0.00502 0.000001000.00000 68 A43 -0.00962 -0.01730 0.000001000.00000 69 A44 0.02636 0.02268 0.000001000.00000 70 A45 0.01870 0.00320 0.000001000.00000 71 A46 0.01294 -0.01178 0.000001000.00000 72 A47 -0.04672 0.00051 0.000001000.00000 73 A48 -0.01009 -0.01432 0.000001000.00000 74 A49 -0.00061 -0.00313 0.000001000.00000 75 D1 -0.22862 0.07153 0.000001000.00000 76 D2 -0.12281 0.02745 0.000001000.00000 77 D3 0.13672 -0.04574 0.000001000.00000 78 D4 0.06885 0.09192 0.000001000.00000 79 D5 0.08230 -0.01530 0.000001000.00000 80 D6 0.01837 0.00367 0.000001000.00000 81 D7 -0.04950 0.14133 0.000001000.00000 82 D8 -0.03605 0.03411 0.000001000.00000 83 D9 0.22647 -0.06870 0.000001000.00000 84 D10 0.12184 -0.05767 0.000001000.00000 85 D11 -0.13332 0.03502 0.000001000.00000 86 D12 -0.06429 -0.09028 0.000001000.00000 87 D13 -0.06295 0.01177 0.000001000.00000 88 D14 -0.01663 0.02280 0.000001000.00000 89 D15 0.05240 -0.10251 0.000001000.00000 90 D16 0.05374 -0.00046 0.000001000.00000 91 D17 -0.00004 0.00635 0.000001000.00000 92 D18 0.14110 -0.14204 0.000001000.00000 93 D19 0.08011 -0.07316 0.000001000.00000 94 D20 -0.14275 0.13868 0.000001000.00000 95 D21 -0.00162 -0.00972 0.000001000.00000 96 D22 -0.06261 0.05917 0.000001000.00000 97 D23 -0.07782 0.06667 0.000001000.00000 98 D24 0.06332 -0.08172 0.000001000.00000 99 D25 0.00233 -0.01283 0.000001000.00000 100 D26 0.01580 -0.00456 0.000001000.00000 101 D27 -0.06688 0.00202 0.000001000.00000 102 D28 -0.11229 0.00708 0.000001000.00000 103 D29 0.08187 -0.00591 0.000001000.00000 104 D30 -0.00082 0.00066 0.000001000.00000 105 D31 -0.04623 0.00573 0.000001000.00000 106 D32 0.15996 -0.00488 0.000001000.00000 107 D33 0.07727 0.00169 0.000001000.00000 108 D34 0.03187 0.00676 0.000001000.00000 109 D35 -0.00965 -0.00123 0.000001000.00000 110 D36 0.07052 0.00170 0.000001000.00000 111 D37 0.11366 -0.00804 0.000001000.00000 112 D38 -0.07373 0.00397 0.000001000.00000 113 D39 0.00644 0.00690 0.000001000.00000 114 D40 0.04958 -0.00285 0.000001000.00000 115 D41 -0.15002 0.00272 0.000001000.00000 116 D42 -0.06984 0.00565 0.000001000.00000 117 D43 -0.02670 -0.00409 0.000001000.00000 118 D44 0.06227 -0.02938 0.000001000.00000 119 D45 -0.00244 0.02636 0.000001000.00000 120 D46 0.08212 -0.10576 0.000001000.00000 121 D47 0.04269 -0.03740 0.000001000.00000 122 D48 -0.02202 0.01833 0.000001000.00000 123 D49 0.06254 -0.11379 0.000001000.00000 124 D50 -0.00041 -0.00876 0.000001000.00000 125 D51 -0.01335 0.02584 0.000001000.00000 126 D52 0.01338 -0.00492 0.000001000.00000 127 D53 0.00044 0.02967 0.000001000.00000 128 D54 -0.02061 0.00581 0.000001000.00000 129 D55 -0.03755 0.00804 0.000001000.00000 130 D56 -0.04818 0.03304 0.000001000.00000 131 D57 -0.03252 0.07861 0.000001000.00000 132 D58 -0.04946 0.08084 0.000001000.00000 133 D59 -0.06009 0.10584 0.000001000.00000 134 D60 0.03724 -0.05045 0.000001000.00000 135 D61 0.02029 -0.04822 0.000001000.00000 136 D62 0.00966 -0.02322 0.000001000.00000 137 D63 -0.07455 0.02773 0.000001000.00000 138 D64 -0.05566 -0.00444 0.000001000.00000 139 D65 0.00353 -0.01642 0.000001000.00000 140 D66 0.02241 -0.04860 0.000001000.00000 141 D67 -0.08398 0.12013 0.000001000.00000 142 D68 -0.06509 0.08796 0.000001000.00000 143 D69 0.06758 -0.02438 0.000001000.00000 144 D70 0.04067 -0.00335 0.000001000.00000 145 D71 0.05682 -0.01218 0.000001000.00000 146 D72 0.06621 -0.10189 0.000001000.00000 147 D73 0.03931 -0.08086 0.000001000.00000 148 D74 0.05546 -0.08969 0.000001000.00000 149 D75 -0.00577 0.02663 0.000001000.00000 150 D76 -0.03267 0.04765 0.000001000.00000 151 D77 -0.01652 0.03883 0.000001000.00000 152 D78 -0.00031 0.00051 0.000001000.00000 153 D79 -0.00875 -0.02192 0.000001000.00000 154 D80 0.02498 -0.00972 0.000001000.00000 155 D81 0.00577 0.02992 0.000001000.00000 156 D82 -0.00267 0.00749 0.000001000.00000 157 D83 0.03106 0.01969 0.000001000.00000 158 D84 -0.02765 0.02781 0.000001000.00000 159 D85 -0.03609 0.00538 0.000001000.00000 160 D86 -0.00236 0.01758 0.000001000.00000 RFO step: Lambda0=2.821401925D-09 Lambda=-4.55731701D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06606010 RMS(Int)= 0.00173674 Iteration 2 RMS(Cart)= 0.00223754 RMS(Int)= 0.00041175 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00041174 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63936 -0.00017 0.00000 -0.00241 -0.00245 2.63691 R2 2.79962 0.00030 0.00000 0.00178 0.00172 2.80134 R3 2.25123 -0.00008 0.00000 -0.00048 -0.00048 2.25075 R4 2.63669 -0.00003 0.00000 -0.00089 -0.00086 2.63583 R5 2.79928 0.00005 0.00000 0.00186 0.00192 2.80119 R6 2.25096 -0.00023 0.00000 -0.00046 -0.00046 2.25050 R7 2.59525 -0.00016 0.00000 0.00276 0.00247 2.59772 R8 2.00924 0.00010 0.00000 0.00088 0.00088 2.01012 R9 4.26034 -0.00036 0.00000 -0.00081 -0.00094 4.25939 R10 2.00924 0.00006 0.00000 0.00056 0.00056 2.00979 R11 4.28506 -0.00055 0.00000 -0.01226 -0.01230 4.27276 R12 2.58924 -0.00022 0.00000 -0.00277 -0.00269 2.58655 R13 2.63919 0.00064 0.00000 0.00492 0.00519 2.64438 R14 2.02788 0.00004 0.00000 0.00025 0.00025 2.02813 R15 2.02924 -0.00003 0.00000 0.00019 0.00019 2.02942 R16 2.86881 -0.00028 0.00000 0.00027 0.00027 2.86907 R17 2.59300 -0.00090 0.00000 -0.01030 -0.01013 2.58287 R18 2.02979 -0.00001 0.00000 -0.00026 -0.00026 2.02953 R19 2.87151 0.00012 0.00000 0.00137 0.00139 2.87291 R20 2.02796 0.00000 0.00000 -0.00004 -0.00004 2.02792 R21 2.03977 0.00015 0.00000 -0.00084 -0.00084 2.03893 R22 2.05007 0.00007 0.00000 0.00037 0.00037 2.05044 R23 2.94610 -0.00038 0.00000 -0.00407 -0.00403 2.94207 R24 2.03631 0.00059 0.00000 0.00562 0.00562 2.04193 R25 2.04971 -0.00008 0.00000 -0.00026 -0.00026 2.04945 A1 1.86314 0.00015 0.00000 0.00003 -0.00032 1.86282 A2 2.13158 -0.00016 0.00000 -0.00039 -0.00022 2.13135 A3 2.28834 0.00001 0.00000 0.00036 0.00054 2.28887 A4 1.92401 -0.00017 0.00000 -0.00263 -0.00284 1.92116 A5 1.86015 0.00014 0.00000 0.00343 0.00326 1.86341 A6 2.13512 -0.00018 0.00000 -0.00316 -0.00308 2.13204 A7 2.28777 0.00004 0.00000 -0.00032 -0.00022 2.28755 A8 1.88751 0.00000 0.00000 -0.00412 -0.00421 1.88331 A9 2.08692 0.00010 0.00000 0.00308 0.00298 2.08990 A10 1.66801 -0.00016 0.00000 0.00993 0.01071 1.67872 A11 2.20698 -0.00003 0.00000 0.00375 0.00403 2.21101 A12 1.86679 -0.00005 0.00000 0.01001 0.00838 1.87517 A13 1.60282 0.00008 0.00000 -0.02257 -0.02190 1.58092 A14 1.88309 -0.00013 0.00000 0.00085 0.00057 1.88366 A15 2.08798 0.00027 0.00000 0.00495 0.00515 2.09313 A16 1.71128 -0.00026 0.00000 -0.03454 -0.03384 1.67744 A17 2.21179 -0.00012 0.00000 -0.00374 -0.00358 2.20821 A18 1.87925 0.00013 0.00000 -0.00438 -0.00607 1.87318 A19 1.55229 0.00009 0.00000 0.02970 0.03042 1.58271 A20 2.07583 -0.00013 0.00000 0.00023 -0.00026 2.07557 A21 2.09805 0.00007 0.00000 -0.00123 -0.00100 2.09705 A22 2.08374 0.00005 0.00000 -0.00017 0.00004 2.08377 A23 1.65051 0.00022 0.00000 -0.00374 -0.00386 1.64665 A24 1.71414 0.00012 0.00000 0.00227 0.00270 1.71684 A25 1.72323 -0.00043 0.00000 -0.00898 -0.00944 1.71380 A26 2.09508 0.00008 0.00000 0.00096 0.00108 2.09616 A27 2.07837 0.00012 0.00000 0.01285 0.01250 2.09087 A28 2.02988 -0.00016 0.00000 -0.00928 -0.00905 2.02083 A29 1.63319 0.00036 0.00000 0.01704 0.01686 1.65006 A30 1.71522 0.00006 0.00000 -0.00332 -0.00280 1.71242 A31 1.72377 -0.00054 0.00000 -0.00587 -0.00637 1.71740 A32 2.09423 -0.00003 0.00000 0.00028 0.00034 2.09456 A33 2.09434 0.00005 0.00000 -0.00666 -0.00691 2.08743 A34 2.02153 0.00003 0.00000 0.00297 0.00319 2.02472 A35 2.07748 0.00002 0.00000 -0.00049 -0.00089 2.07659 A36 2.08420 0.00003 0.00000 -0.00083 -0.00068 2.08352 A37 2.09332 -0.00005 0.00000 0.00284 0.00303 2.09635 A38 1.94266 -0.00015 0.00000 0.00113 0.00160 1.94426 A39 1.84632 0.00018 0.00000 0.00817 0.00858 1.85490 A40 1.96363 0.00000 0.00000 0.00191 0.00051 1.96414 A41 1.85974 -0.00002 0.00000 -0.00739 -0.00762 1.85213 A42 1.94963 0.00012 0.00000 -0.00043 -0.00016 1.94946 A43 1.89517 -0.00013 0.00000 -0.00364 -0.00310 1.89207 A44 1.96432 0.00012 0.00000 0.00270 0.00125 1.96557 A45 1.94510 -0.00002 0.00000 0.00493 0.00538 1.95048 A46 1.85466 0.00009 0.00000 -0.00578 -0.00546 1.84919 A47 1.94275 0.00002 0.00000 0.00807 0.00827 1.95102 A48 1.89819 -0.00033 0.00000 -0.01447 -0.01389 1.88430 A49 1.85254 0.00011 0.00000 0.00319 0.00302 1.85556 D1 -0.09461 -0.00015 0.00000 -0.04048 -0.04008 -0.13469 D2 3.06270 -0.00004 0.00000 -0.04022 -0.03965 3.02305 D3 0.03530 0.00012 0.00000 0.04628 0.04613 0.08144 D4 2.74123 0.00011 0.00000 0.04926 0.04934 2.79057 D5 -1.91219 0.00011 0.00000 0.06473 0.06589 -1.84630 D6 -3.12395 -0.00001 0.00000 0.04597 0.04563 -3.07832 D7 -0.41803 -0.00002 0.00000 0.04896 0.04884 -0.36918 D8 1.21175 -0.00001 0.00000 0.06442 0.06539 1.27714 D9 0.11423 0.00013 0.00000 0.02046 0.02005 0.13427 D10 -3.04355 -0.00003 0.00000 0.01826 0.01769 -3.02586 D11 -0.09021 -0.00006 0.00000 0.00973 0.00997 -0.08023 D12 -2.79202 -0.00017 0.00000 0.00344 0.00339 -2.78864 D13 1.82790 -0.00018 0.00000 0.02339 0.02215 1.85005 D14 3.06953 0.00012 0.00000 0.01222 0.01265 3.08218 D15 0.36771 0.00001 0.00000 0.00594 0.00607 0.37378 D16 -1.29554 0.00000 0.00000 0.02589 0.02483 -1.27071 D17 0.03327 -0.00004 0.00000 -0.03403 -0.03402 -0.00075 D18 -2.63296 -0.00015 0.00000 -0.04022 -0.04042 -2.67337 D19 1.86428 -0.00033 0.00000 -0.07454 -0.07438 1.78991 D20 2.69649 0.00012 0.00000 -0.02764 -0.02743 2.66906 D21 0.03026 0.00001 0.00000 -0.03382 -0.03382 -0.00356 D22 -1.75568 -0.00017 0.00000 -0.06815 -0.06778 -1.82346 D23 -1.74576 0.00017 0.00000 -0.04758 -0.04775 -1.79352 D24 1.87120 0.00006 0.00000 -0.05377 -0.05415 1.81705 D25 0.08526 -0.00012 0.00000 -0.08809 -0.08811 -0.00286 D26 -3.02111 0.00019 0.00000 0.07743 0.07755 -2.94356 D27 1.15005 0.00014 0.00000 0.07415 0.07412 1.22418 D28 -0.90758 0.00023 0.00000 0.07334 0.07304 -0.83454 D29 -1.08538 0.00012 0.00000 0.07885 0.07893 -1.00644 D30 3.08579 0.00007 0.00000 0.07557 0.07550 -3.12189 D31 1.02816 0.00015 0.00000 0.07476 0.07442 1.10258 D32 1.16856 0.00010 0.00000 0.07636 0.07652 1.24508 D33 -0.94346 0.00005 0.00000 0.07307 0.07309 -0.87037 D34 -3.00109 0.00014 0.00000 0.07227 0.07201 -2.92908 D35 2.88524 -0.00025 0.00000 0.06202 0.06197 2.94721 D36 -1.28156 -0.00010 0.00000 0.06260 0.06273 -1.21883 D37 0.78437 -0.00034 0.00000 0.05129 0.05167 0.83604 D38 0.93465 -0.00003 0.00000 0.07611 0.07602 1.01067 D39 3.05104 0.00011 0.00000 0.07669 0.07677 3.12781 D40 -1.16622 -0.00013 0.00000 0.06538 0.06572 -1.10050 D41 -1.30721 0.00002 0.00000 0.06949 0.06918 -1.23803 D42 0.80918 0.00017 0.00000 0.07007 0.06993 0.87911 D43 2.87510 -0.00007 0.00000 0.05876 0.05888 2.93398 D44 -1.17569 0.00019 0.00000 0.00155 0.00212 -1.17357 D45 -2.95983 -0.00010 0.00000 0.00097 0.00109 -2.95875 D46 0.61562 -0.00015 0.00000 -0.00844 -0.00864 0.60699 D47 1.72349 0.00018 0.00000 -0.00391 -0.00348 1.72001 D48 -0.06065 -0.00011 0.00000 -0.00449 -0.00451 -0.06517 D49 -2.76838 -0.00017 0.00000 -0.01389 -0.01424 -2.78262 D50 0.02419 0.00003 0.00000 -0.02452 -0.02454 -0.00035 D51 2.91293 0.00002 0.00000 -0.01742 -0.01759 2.89534 D52 -2.87701 0.00004 0.00000 -0.01896 -0.01884 -2.89584 D53 0.01173 0.00003 0.00000 -0.01187 -0.01188 -0.00015 D54 -1.09325 0.00017 0.00000 0.06491 0.06459 -1.02866 D55 -3.10644 0.00016 0.00000 0.06847 0.06795 -3.03849 D56 1.11023 0.00021 0.00000 0.06674 0.06605 1.17628 D57 -2.84262 0.00014 0.00000 0.07133 0.07164 -2.77098 D58 1.42738 0.00013 0.00000 0.07489 0.07500 1.50238 D59 -0.63914 0.00017 0.00000 0.07316 0.07310 -0.56604 D60 0.71699 0.00003 0.00000 0.06003 0.06014 0.77713 D61 -1.29620 0.00002 0.00000 0.06358 0.06350 -1.23270 D62 2.92047 0.00006 0.00000 0.06186 0.06160 2.98207 D63 1.17987 -0.00022 0.00000 -0.00254 -0.00319 1.17668 D64 -1.70752 -0.00023 0.00000 -0.00913 -0.00964 -1.71717 D65 2.95462 0.00005 0.00000 0.00389 0.00380 2.95843 D66 0.06723 0.00005 0.00000 -0.00270 -0.00265 0.06458 D67 -0.60491 0.00018 0.00000 -0.00472 -0.00453 -0.60944 D68 2.79088 0.00018 0.00000 -0.01130 -0.01098 2.77990 D69 -1.22441 -0.00018 0.00000 0.05447 0.05516 -1.16925 D70 0.97234 -0.00007 0.00000 0.07131 0.07163 1.04397 D71 2.98295 0.00010 0.00000 0.07429 0.07480 3.05775 D72 0.50896 -0.00007 0.00000 0.06936 0.06945 0.57840 D73 2.70571 0.00004 0.00000 0.08619 0.08592 2.79163 D74 -1.56687 0.00021 0.00000 0.08917 0.08909 -1.47778 D75 -3.03386 0.00003 0.00000 0.06060 0.06091 -2.97295 D76 -0.83710 0.00014 0.00000 0.07743 0.07737 -0.75973 D77 1.17351 0.00031 0.00000 0.08041 0.08055 1.25405 D78 0.08739 -0.00003 0.00000 -0.09544 -0.09540 -0.00800 D79 -2.11063 -0.00012 0.00000 -0.11055 -0.11030 -2.22093 D80 2.13760 -0.00006 0.00000 -0.11030 -0.11024 2.02736 D81 2.28712 -0.00014 0.00000 -0.09275 -0.09298 2.19413 D82 0.08909 -0.00023 0.00000 -0.10787 -0.10789 -0.01880 D83 -1.94587 -0.00018 0.00000 -0.10761 -0.10782 -2.05369 D84 -1.95019 -0.00017 0.00000 -0.10430 -0.10429 -2.05448 D85 2.13497 -0.00026 0.00000 -0.11942 -0.11919 2.01577 D86 0.10001 -0.00021 0.00000 -0.11916 -0.11913 -0.01912 Item Value Threshold Converged? Maximum Force 0.000902 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.262004 0.001800 NO RMS Displacement 0.066010 0.001200 NO Predicted change in Energy=-3.031837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.580779 -1.134210 -0.315011 2 8 0 2.102645 0.009097 0.291315 3 6 0 1.560454 1.152272 -0.295808 4 6 0 0.492568 0.694685 -1.216419 5 6 0 0.504409 -0.679876 -1.227445 6 1 0 0.161701 1.333587 -1.999879 7 1 0 0.181034 -1.309269 -2.021425 8 8 0 1.941990 2.246862 -0.022724 9 8 0 1.984459 -2.225721 -0.061576 10 6 0 -2.167569 -0.719394 -0.667261 11 6 0 -1.215801 -1.378419 0.062998 12 6 0 -1.236470 1.344983 0.075066 13 6 0 -2.177092 0.679901 -0.660483 14 1 0 -2.741611 -1.246464 -1.405178 15 1 0 -1.081764 -2.437102 -0.057589 16 1 0 -1.118723 2.406564 -0.037261 17 1 0 -2.758212 1.205941 -1.393411 18 6 0 -0.743866 -0.799275 1.384719 19 1 0 0.223219 -1.188927 1.662325 20 1 0 -1.439321 -1.154481 2.138042 21 6 0 -0.761521 0.757473 1.394344 22 1 0 0.191869 1.167479 1.695191 23 1 0 -1.480446 1.079195 2.139882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395395 0.000000 3 C 2.286653 1.394823 0.000000 4 C 2.311189 2.309901 1.482327 0.000000 5 C 1.482406 2.309908 2.310832 1.374656 0.000000 6 H 3.307958 3.281936 2.212068 1.063710 2.183607 7 H 2.213997 3.283207 3.307528 2.181953 1.063537 8 O 3.412851 2.265397 1.190913 2.436183 3.476175 9 O 1.191043 2.265593 3.412547 3.476805 2.437096 10 C 3.787646 4.436699 4.187991 3.062274 2.730354 11 C 2.832559 3.604083 3.773689 2.975432 2.261046 12 C 3.772989 3.602922 2.827980 2.253973 2.971068 13 C 4.187117 4.435318 3.784888 2.726971 3.059557 14 H 4.459161 5.284065 5.049000 3.776719 3.299887 15 H 2.975387 4.030643 4.463369 3.691815 2.640520 16 H 4.461114 4.029023 2.969527 2.630058 3.684726 17 H 5.046394 5.281919 4.456287 3.295494 3.772074 18 C 2.899180 3.154620 3.455807 3.244474 2.897559 19 H 2.399130 2.616711 3.332221 3.450756 2.947706 20 H 3.890872 4.160510 4.499265 4.289991 3.915334 21 C 3.462186 3.159144 2.898974 2.897028 3.246896 22 H 3.356748 2.638898 2.416058 2.965035 3.471629 23 H 4.505193 4.171433 3.896794 3.912210 4.286359 6 7 8 9 10 6 H 0.000000 7 H 2.643015 0.000000 8 O 2.812942 4.443180 0.000000 9 O 4.443888 2.816600 4.472954 0.000000 10 C 3.378773 2.774463 5.109069 4.458162 0.000000 11 C 3.675317 2.510129 4.808499 3.312869 1.368742 12 C 2.502081 3.667375 3.305384 4.810715 2.383201 13 C 2.773309 3.371901 4.452970 5.110757 1.399344 14 H 3.929320 2.987567 6.004217 5.009985 1.073242 15 H 4.420044 2.592935 5.575287 3.073503 2.121601 16 H 2.577331 4.408366 3.064911 5.575697 3.356873 17 H 2.984960 3.919164 5.005417 6.003583 2.140810 18 C 4.101788 3.566140 4.298101 3.401511 2.498787 19 H 4.447315 3.685957 4.195023 2.673713 3.370950 20 H 5.086860 4.466618 5.260353 4.208105 2.930763 21 C 3.564408 4.102111 3.396372 4.308081 2.899711 22 H 3.698925 4.466278 2.679408 4.220594 3.835156 23 H 4.460828 5.077573 4.213476 5.270147 3.403985 11 12 13 14 15 11 C 0.000000 12 C 2.723507 0.000000 13 C 2.384154 1.366797 0.000000 14 H 2.121567 3.342479 2.141059 0.000000 15 H 1.073925 3.787571 3.358412 2.447183 0.000000 16 H 3.787556 1.073982 2.118942 4.224876 4.843850 17 H 3.343512 2.119305 1.073127 2.452489 4.226897 18 C 1.518249 2.560409 2.902576 3.460417 2.208372 19 H 2.159753 3.327279 3.827460 4.266509 2.493797 20 H 2.099028 3.247205 3.426515 3.776086 2.567831 21 C 2.557517 1.520276 2.496432 3.971630 3.523631 22 H 3.335744 2.167133 3.376227 4.903541 4.205637 23 H 3.228522 2.096100 2.913210 4.423423 4.165593 16 17 18 19 20 16 H 0.000000 17 H 2.443064 0.000000 18 C 3.527032 3.974480 0.000000 19 H 4.197256 4.895084 1.078957 0.000000 20 H 4.185185 4.447721 1.085046 1.729605 0.000000 21 C 2.212824 3.458248 1.556878 2.197726 2.160571 22 H 2.500875 4.271291 2.200026 2.356844 2.872003 23 H 2.575404 3.759377 2.154407 2.876614 2.234055 21 22 23 21 C 0.000000 22 H 1.080540 0.000000 23 H 1.084520 1.732681 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435409 1.141535 -0.208069 2 8 0 -1.952328 -0.002815 0.400523 3 6 0 -1.430441 -1.145111 -0.206374 4 6 0 -0.378941 -0.687730 -1.145758 5 6 0 -0.381539 0.686923 -1.146266 6 1 0 -0.068964 -1.322864 -1.940741 7 1 0 -0.070533 1.320150 -1.942137 8 8 0 -1.813707 -2.239156 0.066477 9 8 0 -1.826162 2.233779 0.061931 10 6 0 2.301793 0.704188 -0.642021 11 6 0 1.370091 1.364028 0.112960 12 6 0 1.372243 -1.359465 0.104251 13 6 0 2.301815 -0.695151 -0.645895 14 1 0 2.863874 1.232983 -1.387869 15 1 0 1.240855 2.424476 0.003124 16 1 0 1.244857 -2.419344 -0.013505 17 1 0 2.863819 -1.219497 -1.394770 18 6 0 0.921960 0.778030 1.439935 19 1 0 -0.036391 1.172060 1.740685 20 1 0 1.635470 1.122802 2.181124 21 6 0 0.929087 -0.778830 1.437561 22 1 0 -0.020597 -1.184686 1.755286 23 1 0 1.661233 -1.111049 2.165417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2046130 0.9036294 0.6883921 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0650453131 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999145 -0.025520 0.003210 -0.032361 Ang= -4.74 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603495545 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003627 -0.000593920 -0.000669420 2 8 0.000141601 -0.000092002 -0.001209040 3 6 -0.000348200 0.000552450 -0.000136137 4 6 0.000514710 -0.001286211 0.000324875 5 6 0.000370103 0.001379477 0.000281319 6 1 0.000216237 -0.000321895 0.000087226 7 1 0.000262732 -0.000078832 0.000248048 8 8 -0.000019163 0.000657558 0.000014848 9 8 -0.000312439 -0.000375501 0.000002639 10 6 -0.000702490 0.001908041 -0.000456173 11 6 0.000804639 -0.001235074 0.000797615 12 6 0.002821861 0.001710684 0.002435942 13 6 -0.002075910 -0.002934099 -0.001745808 14 1 0.000096478 0.000044316 0.000070370 15 1 -0.000053631 -0.000091069 -0.000348973 16 1 0.000020039 0.000053961 0.000249073 17 1 -0.000016788 -0.000073895 -0.000069018 18 6 0.000498942 -0.000496139 0.000422343 19 1 -0.000297098 0.000008634 0.000102352 20 1 -0.000160168 -0.000259726 -0.000602420 21 6 -0.000632454 0.000687459 0.001014569 22 1 -0.001237607 -0.000321934 -0.000757219 23 1 0.000112234 0.001157717 -0.000057011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002934099 RMS 0.000890425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002900798 RMS 0.000458801 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 13 14 15 16 17 18 24 25 26 27 29 30 34 35 37 44 45 46 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 --- -0.05804 0.00119 0.00365 0.00803 0.01427 Eigenvalues --- 0.01554 0.01662 0.02130 0.02341 0.02407 Eigenvalues --- 0.02803 0.03122 0.03529 0.03670 0.04442 Eigenvalues --- 0.04721 0.05012 0.05360 0.05484 0.06306 Eigenvalues --- 0.06881 0.07155 0.07362 0.07528 0.08332 Eigenvalues --- 0.09142 0.09508 0.09680 0.10783 0.10864 Eigenvalues --- 0.12079 0.13016 0.14483 0.14630 0.15489 Eigenvalues --- 0.15928 0.20500 0.21932 0.24020 0.24908 Eigenvalues --- 0.25004 0.27500 0.29395 0.29650 0.30719 Eigenvalues --- 0.34723 0.35793 0.35841 0.35854 0.35890 Eigenvalues --- 0.36002 0.36038 0.36225 0.36580 0.37030 Eigenvalues --- 0.37073 0.41331 0.43101 0.45069 0.57822 Eigenvalues --- 0.61230 1.10361 1.118841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 D20 1 0.57082 0.55634 0.17270 -0.16458 0.14092 R17 D7 D18 D67 D49 1 -0.14028 0.13889 -0.13415 0.12000 -0.11722 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07387 -0.00352 -0.00029 -0.05804 2 R2 -0.00095 0.00233 0.00011 0.00119 3 R3 -0.00011 -0.00709 0.00018 0.00365 4 R4 0.07414 -0.00577 0.00041 0.00803 5 R5 -0.00099 0.00462 -0.00029 0.01427 6 R6 -0.00010 -0.00645 -0.00014 0.01554 7 R7 -0.00210 -0.16458 -0.00009 0.01662 8 R8 0.00112 -0.00417 -0.00010 0.02130 9 R9 -0.39685 0.57082 0.00007 0.02341 10 R10 0.00113 -0.00606 0.00000 0.02407 11 R11 -0.41640 0.55634 -0.00004 0.02803 12 R12 0.01490 -0.10076 0.00005 0.03122 13 R13 -0.24190 0.17270 -0.00051 0.03529 14 R14 -0.00013 0.00223 -0.00004 0.03670 15 R15 0.00038 -0.00030 0.00001 0.04442 16 R16 -0.02403 -0.01031 0.00027 0.04721 17 R17 0.01573 -0.14028 -0.00005 0.05012 18 R18 0.00038 -0.00161 -0.00001 0.05360 19 R19 -0.02380 -0.00465 0.00001 0.05484 20 R20 -0.00012 0.00185 0.00002 0.06306 21 R21 0.00028 0.00174 -0.00025 0.06881 22 R22 -0.00024 0.00059 0.00012 0.07155 23 R23 -0.08598 0.01990 -0.00025 0.07362 24 R24 0.00018 0.00135 -0.00003 0.07528 25 R25 -0.00020 0.00057 -0.00046 0.08332 26 A1 -0.07557 -0.00531 0.00029 0.09142 27 A2 0.06475 -0.00130 0.00085 0.09508 28 A3 0.00903 0.00737 0.00004 0.09680 29 A4 0.04483 -0.02452 0.00032 0.10783 30 A5 -0.07587 -0.00428 -0.00101 0.10864 31 A6 0.06476 -0.00170 -0.00124 0.12079 32 A7 0.00904 0.00624 0.00033 0.13016 33 A8 0.03616 0.02054 0.00168 0.14483 34 A9 -0.14425 0.01151 0.00135 0.14630 35 A10 0.04429 -0.05864 -0.00043 0.15489 36 A11 0.06178 0.02612 0.00003 0.15928 37 A12 0.04131 -0.00544 -0.00022 0.20500 38 A13 -0.00195 -0.06013 0.00209 0.21932 39 A14 0.03576 0.02365 -0.00008 0.24020 40 A15 -0.14210 0.01357 0.00067 0.24908 41 A16 0.05024 -0.06600 0.00036 0.25004 42 A17 0.06046 0.02525 -0.00145 0.27500 43 A18 0.02421 -0.00801 0.00005 0.29395 44 A19 0.00888 -0.06024 0.00038 0.29650 45 A20 0.05465 0.01262 -0.00026 0.30719 46 A21 -0.00839 0.00832 -0.00213 0.34723 47 A22 -0.04858 -0.02246 0.00027 0.35793 48 A23 0.02394 -0.04134 -0.00026 0.35841 49 A24 0.03167 -0.02734 0.00036 0.35854 50 A25 0.02977 -0.05090 -0.00015 0.35890 51 A26 0.06790 0.01533 0.00023 0.36002 52 A27 -0.13020 0.02352 -0.00014 0.36038 53 A28 0.02678 0.01026 -0.00103 0.36225 54 A29 0.01588 -0.04423 -0.00238 0.36580 55 A30 0.04834 -0.02155 -0.00045 0.37030 56 A31 0.02234 -0.05613 -0.00039 0.37073 57 A32 0.06823 0.00682 0.00154 0.41331 58 A33 -0.13131 0.03006 0.00112 0.43101 59 A34 0.02710 0.01351 0.00085 0.45069 60 A35 0.05529 0.01448 -0.00004 0.57822 61 A36 -0.04865 -0.01364 -0.00017 0.61230 62 A37 -0.00900 0.00615 -0.00025 1.10361 63 A38 0.01844 0.00888 0.00064 1.11884 64 A39 0.01463 -0.02032 0.000001000.00000 65 A40 0.02354 0.01479 0.000001000.00000 66 A41 -0.00090 0.00470 0.000001000.00000 67 A42 -0.04563 0.00373 0.000001000.00000 68 A43 -0.00921 -0.01459 0.000001000.00000 69 A44 0.02395 0.02412 0.000001000.00000 70 A45 0.01752 0.00499 0.000001000.00000 71 A46 0.01555 -0.01528 0.000001000.00000 72 A47 -0.04551 0.00019 0.000001000.00000 73 A48 -0.00934 -0.01597 0.000001000.00000 74 A49 -0.00116 -0.00154 0.000001000.00000 75 D1 -0.22364 0.06948 0.000001000.00000 76 D2 -0.12017 0.02583 0.000001000.00000 77 D3 0.13201 -0.04527 0.000001000.00000 78 D4 0.05990 0.08992 0.000001000.00000 79 D5 0.07819 -0.01677 0.000001000.00000 80 D6 0.01623 0.00370 0.000001000.00000 81 D7 -0.05589 0.13889 0.000001000.00000 82 D8 -0.03759 0.03220 0.000001000.00000 83 D9 0.22390 -0.06419 0.000001000.00000 84 D10 0.11965 -0.05134 0.000001000.00000 85 D11 -0.13265 0.03077 0.000001000.00000 86 D12 -0.06077 -0.09502 0.000001000.00000 87 D13 -0.06248 0.00715 0.000001000.00000 88 D14 -0.01627 0.01648 0.000001000.00000 89 D15 0.05561 -0.10932 0.000001000.00000 90 D16 0.05390 -0.00714 0.000001000.00000 91 D17 0.00031 0.00872 0.000001000.00000 92 D18 0.14360 -0.13415 0.000001000.00000 93 D19 0.08039 -0.05926 0.000001000.00000 94 D20 -0.14452 0.14092 0.000001000.00000 95 D21 -0.00123 -0.00195 0.000001000.00000 96 D22 -0.06444 0.07295 0.000001000.00000 97 D23 -0.08031 0.06863 0.000001000.00000 98 D24 0.06298 -0.07424 0.000001000.00000 99 D25 -0.00023 0.00066 0.000001000.00000 100 D26 0.01307 -0.01037 0.000001000.00000 101 D27 -0.06901 -0.00400 0.000001000.00000 102 D28 -0.11425 0.00065 0.000001000.00000 103 D29 0.07844 -0.01175 0.000001000.00000 104 D30 -0.00363 -0.00538 0.000001000.00000 105 D31 -0.04888 -0.00073 0.000001000.00000 106 D32 0.15552 -0.00975 0.000001000.00000 107 D33 0.07344 -0.00338 0.000001000.00000 108 D34 0.02820 0.00128 0.000001000.00000 109 D35 -0.01382 -0.00272 0.000001000.00000 110 D36 0.06674 -0.00089 0.000001000.00000 111 D37 0.10936 -0.00910 0.000001000.00000 112 D38 -0.07672 -0.00148 0.000001000.00000 113 D39 0.00385 0.00035 0.000001000.00000 114 D40 0.04647 -0.00786 0.000001000.00000 115 D41 -0.15216 -0.00193 0.000001000.00000 116 D42 -0.07159 -0.00010 0.000001000.00000 117 D43 -0.02898 -0.00831 0.000001000.00000 118 D44 0.06132 -0.02739 0.000001000.00000 119 D45 -0.00430 0.02678 0.000001000.00000 120 D46 0.08455 -0.10709 0.000001000.00000 121 D47 0.04397 -0.03751 0.000001000.00000 122 D48 -0.02165 0.01665 0.000001000.00000 123 D49 0.06720 -0.11722 0.000001000.00000 124 D50 0.00079 -0.00894 0.000001000.00000 125 D51 -0.01115 0.02355 0.000001000.00000 126 D52 0.01235 -0.00328 0.000001000.00000 127 D53 0.00041 0.02920 0.000001000.00000 128 D54 -0.02320 0.00847 0.000001000.00000 129 D55 -0.03981 0.00998 0.000001000.00000 130 D56 -0.05095 0.03231 0.000001000.00000 131 D57 -0.03750 0.08225 0.000001000.00000 132 D58 -0.05411 0.08376 0.000001000.00000 133 D59 -0.06526 0.10610 0.000001000.00000 134 D60 0.03583 -0.04707 0.000001000.00000 135 D61 0.01922 -0.04556 0.000001000.00000 136 D62 0.00807 -0.02322 0.000001000.00000 137 D63 -0.07618 0.03411 0.000001000.00000 138 D64 -0.05854 0.00422 0.000001000.00000 139 D65 0.00415 -0.01664 0.000001000.00000 140 D66 0.02179 -0.04653 0.000001000.00000 141 D67 -0.08480 0.12000 0.000001000.00000 142 D68 -0.06716 0.09011 0.000001000.00000 143 D69 0.06580 -0.02478 0.000001000.00000 144 D70 0.03799 -0.00090 0.000001000.00000 145 D71 0.05445 -0.00903 0.000001000.00000 146 D72 0.06495 -0.10316 0.000001000.00000 147 D73 0.03714 -0.07928 0.000001000.00000 148 D74 0.05360 -0.08740 0.000001000.00000 149 D75 -0.00875 0.02637 0.000001000.00000 150 D76 -0.03656 0.05026 0.000001000.00000 151 D77 -0.02010 0.04213 0.000001000.00000 152 D78 -0.00031 -0.00050 0.000001000.00000 153 D79 -0.00615 -0.02696 0.000001000.00000 154 D80 0.02655 -0.01547 0.000001000.00000 155 D81 0.00648 0.02621 0.000001000.00000 156 D82 0.00064 -0.00025 0.000001000.00000 157 D83 0.03334 0.01124 0.000001000.00000 158 D84 -0.02631 0.02514 0.000001000.00000 159 D85 -0.03215 -0.00132 0.000001000.00000 160 D86 0.00055 0.01017 0.000001000.00000 RFO step: Lambda0=1.452295589D-06 Lambda=-2.00716500D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01067239 RMS(Int)= 0.00006984 Iteration 2 RMS(Cart)= 0.00008415 RMS(Int)= 0.00001241 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63691 0.00011 0.00000 0.00119 0.00119 2.63810 R2 2.80134 -0.00078 0.00000 -0.00218 -0.00219 2.79915 R3 2.25075 0.00024 0.00000 0.00019 0.00019 2.25094 R4 2.63583 0.00016 0.00000 0.00065 0.00065 2.63648 R5 2.80119 -0.00046 0.00000 -0.00086 -0.00085 2.80034 R6 2.25050 0.00060 0.00000 0.00043 0.00043 2.25093 R7 2.59772 -0.00035 0.00000 -0.00267 -0.00267 2.59505 R8 2.01012 -0.00032 0.00000 -0.00064 -0.00064 2.00948 R9 4.25939 0.00084 0.00000 0.00595 0.00594 4.26534 R10 2.00979 -0.00022 0.00000 -0.00045 -0.00045 2.00934 R11 4.27276 0.00067 0.00000 0.00749 0.00749 4.28024 R12 2.58655 0.00089 0.00000 0.00178 0.00177 2.58832 R13 2.64438 -0.00171 0.00000 -0.00316 -0.00315 2.64122 R14 2.02813 -0.00012 0.00000 -0.00018 -0.00018 2.02795 R15 2.02942 0.00012 0.00000 0.00004 0.00004 2.02946 R16 2.86907 0.00047 0.00000 0.00080 0.00080 2.86987 R17 2.58287 0.00290 0.00000 0.00626 0.00627 2.58914 R18 2.02953 0.00003 0.00000 0.00003 0.00003 2.02957 R19 2.87291 -0.00066 0.00000 -0.00226 -0.00226 2.87065 R20 2.02792 0.00002 0.00000 0.00004 0.00004 2.02796 R21 2.03893 -0.00024 0.00000 0.00005 0.00005 2.03898 R22 2.05044 -0.00023 0.00000 -0.00041 -0.00041 2.05003 R23 2.94207 0.00145 0.00000 0.00340 0.00340 2.94547 R24 2.04193 -0.00142 0.00000 -0.00305 -0.00305 2.03888 R25 2.04945 0.00023 0.00000 0.00041 0.00041 2.04985 A1 1.86282 -0.00036 0.00000 -0.00082 -0.00087 1.86194 A2 2.13135 0.00058 0.00000 0.00105 0.00108 2.13243 A3 2.28887 -0.00022 0.00000 -0.00026 -0.00023 2.28864 A4 1.92116 0.00039 0.00000 0.00214 0.00206 1.92323 A5 1.86341 -0.00057 0.00000 -0.00149 -0.00153 1.86188 A6 2.13204 0.00058 0.00000 0.00147 0.00149 2.13353 A7 2.28755 -0.00001 0.00000 0.00004 0.00006 2.28761 A8 1.88331 0.00033 0.00000 0.00158 0.00156 1.88487 A9 2.08990 -0.00034 0.00000 -0.00112 -0.00112 2.08878 A10 1.67872 0.00018 0.00000 0.00262 0.00263 1.68136 A11 2.21101 -0.00008 0.00000 -0.00203 -0.00202 2.20899 A12 1.87517 0.00014 0.00000 0.00023 0.00020 1.87537 A13 1.58092 -0.00016 0.00000 0.00063 0.00064 1.58156 A14 1.88366 0.00024 0.00000 0.00156 0.00153 1.88518 A15 2.09313 -0.00052 0.00000 -0.00320 -0.00317 2.08996 A16 1.67744 0.00039 0.00000 0.00662 0.00663 1.68407 A17 2.20821 0.00022 0.00000 0.00167 0.00168 2.20989 A18 1.87318 0.00001 0.00000 0.00052 0.00049 1.87367 A19 1.58271 -0.00028 0.00000 -0.00647 -0.00646 1.57625 A20 2.07557 0.00032 0.00000 0.00128 0.00126 2.07684 A21 2.09705 -0.00020 0.00000 -0.00093 -0.00093 2.09613 A22 2.08377 -0.00014 0.00000 -0.00036 -0.00035 2.08343 A23 1.64665 -0.00042 0.00000 -0.00306 -0.00306 1.64359 A24 1.71684 -0.00014 0.00000 -0.00250 -0.00251 1.71433 A25 1.71380 0.00073 0.00000 0.00579 0.00578 1.71957 A26 2.09616 -0.00017 0.00000 -0.00047 -0.00047 2.09569 A27 2.09087 -0.00023 0.00000 -0.00346 -0.00346 2.08741 A28 2.02083 0.00034 0.00000 0.00384 0.00385 2.02468 A29 1.65006 -0.00077 0.00000 -0.00557 -0.00556 1.64449 A30 1.71242 -0.00002 0.00000 0.00105 0.00106 1.71348 A31 1.71740 0.00105 0.00000 0.00462 0.00461 1.72201 A32 2.09456 0.00015 0.00000 0.00073 0.00073 2.09529 A33 2.08743 -0.00018 0.00000 0.00007 0.00008 2.08751 A34 2.02472 -0.00007 0.00000 -0.00076 -0.00077 2.02396 A35 2.07659 -0.00006 0.00000 0.00029 0.00028 2.07687 A36 2.08352 -0.00010 0.00000 -0.00012 -0.00012 2.08340 A37 2.09635 0.00014 0.00000 -0.00063 -0.00063 2.09573 A38 1.94426 0.00013 0.00000 -0.00011 -0.00010 1.94415 A39 1.85490 -0.00049 0.00000 -0.00498 -0.00497 1.84993 A40 1.96414 0.00003 0.00000 0.00093 0.00091 1.96505 A41 1.85213 0.00003 0.00000 0.00281 0.00280 1.85493 A42 1.94946 -0.00011 0.00000 -0.00059 -0.00058 1.94888 A43 1.89207 0.00040 0.00000 0.00190 0.00191 1.89398 A44 1.96557 -0.00027 0.00000 -0.00033 -0.00037 1.96520 A45 1.95048 -0.00014 0.00000 -0.00574 -0.00574 1.94473 A46 1.84919 -0.00040 0.00000 0.00091 0.00089 1.85008 A47 1.95102 0.00003 0.00000 -0.00267 -0.00269 1.94833 A48 1.88430 0.00099 0.00000 0.00949 0.00949 1.89379 A49 1.85556 -0.00017 0.00000 -0.00077 -0.00077 1.85480 D1 -0.13469 0.00022 0.00000 0.02049 0.02050 -0.11419 D2 3.02305 0.00013 0.00000 0.02202 0.02204 3.04509 D3 0.08144 -0.00013 0.00000 -0.01553 -0.01553 0.06591 D4 2.79057 -0.00017 0.00000 -0.01486 -0.01486 2.77571 D5 -1.84630 -0.00035 0.00000 -0.01900 -0.01899 -1.86529 D6 -3.07832 -0.00001 0.00000 -0.01725 -0.01724 -3.09556 D7 -0.36918 -0.00005 0.00000 -0.01658 -0.01658 -0.38576 D8 1.27714 -0.00023 0.00000 -0.02071 -0.02071 1.25643 D9 0.13427 -0.00026 0.00000 -0.01763 -0.01763 0.11664 D10 -3.02586 0.00001 0.00000 -0.01658 -0.01659 -3.04245 D11 -0.08023 0.00019 0.00000 0.00745 0.00746 -0.07278 D12 -2.78864 0.00036 0.00000 0.01116 0.01117 -2.77747 D13 1.85005 0.00049 0.00000 0.00908 0.00907 1.85912 D14 3.08218 -0.00012 0.00000 0.00626 0.00626 3.08845 D15 0.37378 0.00005 0.00000 0.00997 0.00997 0.38376 D16 -1.27071 0.00018 0.00000 0.00789 0.00788 -1.26284 D17 -0.00075 -0.00003 0.00000 0.00489 0.00489 0.00414 D18 -2.67337 0.00025 0.00000 0.00571 0.00571 -2.66766 D19 1.78991 0.00050 0.00000 0.01313 0.01313 1.80304 D20 2.66906 -0.00029 0.00000 0.00124 0.00124 2.67030 D21 -0.00356 -0.00001 0.00000 0.00206 0.00206 -0.00150 D22 -1.82346 0.00025 0.00000 0.00948 0.00948 -1.81398 D23 -1.79352 -0.00042 0.00000 0.00123 0.00123 -1.79229 D24 1.81705 -0.00014 0.00000 0.00206 0.00205 1.81910 D25 -0.00286 0.00011 0.00000 0.00947 0.00948 0.00662 D26 -2.94356 -0.00043 0.00000 -0.01152 -0.01151 -2.95507 D27 1.22418 -0.00041 0.00000 -0.01127 -0.01125 1.21292 D28 -0.83454 -0.00059 0.00000 -0.01184 -0.01183 -0.84637 D29 -1.00644 0.00003 0.00000 -0.00878 -0.00879 -1.01523 D30 -3.12189 0.00005 0.00000 -0.00853 -0.00853 -3.13042 D31 1.10258 -0.00013 0.00000 -0.00910 -0.00911 1.09347 D32 1.24508 -0.00008 0.00000 -0.01066 -0.01066 1.23442 D33 -0.87037 -0.00007 0.00000 -0.01041 -0.01041 -0.88077 D34 -2.92908 -0.00025 0.00000 -0.01098 -0.01098 -2.94007 D35 2.94721 0.00061 0.00000 -0.00278 -0.00279 2.94442 D36 -1.21883 0.00032 0.00000 -0.00438 -0.00438 -1.22321 D37 0.83604 0.00081 0.00000 0.00041 0.00041 0.83645 D38 1.01067 0.00020 0.00000 -0.00706 -0.00705 1.00362 D39 3.12781 -0.00010 0.00000 -0.00865 -0.00864 3.11917 D40 -1.10050 0.00040 0.00000 -0.00387 -0.00385 -1.10435 D41 -1.23803 0.00008 0.00000 -0.00635 -0.00636 -1.24439 D42 0.87911 -0.00022 0.00000 -0.00795 -0.00795 0.87116 D43 2.93398 0.00028 0.00000 -0.00316 -0.00316 2.93082 D44 -1.17357 -0.00024 0.00000 -0.00267 -0.00267 -1.17623 D45 -2.95875 0.00021 0.00000 0.00223 0.00223 -2.95652 D46 0.60699 0.00031 0.00000 0.00157 0.00156 0.60855 D47 1.72001 -0.00035 0.00000 -0.00276 -0.00276 1.71725 D48 -0.06517 0.00011 0.00000 0.00214 0.00214 -0.06303 D49 -2.78262 0.00020 0.00000 0.00147 0.00147 -2.78115 D50 -0.00035 -0.00009 0.00000 0.00331 0.00331 0.00296 D51 2.89534 -0.00016 0.00000 0.00111 0.00111 2.89646 D52 -2.89584 0.00002 0.00000 0.00349 0.00349 -2.89236 D53 -0.00015 -0.00005 0.00000 0.00129 0.00129 0.00114 D54 -1.02866 -0.00029 0.00000 -0.01121 -0.01122 -1.03988 D55 -3.03849 -0.00011 0.00000 -0.01165 -0.01166 -3.05015 D56 1.17628 -0.00031 0.00000 -0.01134 -0.01136 1.16492 D57 -2.77098 -0.00017 0.00000 -0.01025 -0.01025 -2.78122 D58 1.50238 0.00000 0.00000 -0.01070 -0.01069 1.49169 D59 -0.56604 -0.00020 0.00000 -0.01039 -0.01039 -0.57643 D60 0.77713 0.00003 0.00000 -0.00997 -0.00997 0.76716 D61 -1.23270 0.00020 0.00000 -0.01042 -0.01041 -1.24311 D62 2.98207 0.00000 0.00000 -0.01011 -0.01011 2.97196 D63 1.17668 0.00024 0.00000 0.00145 0.00145 1.17812 D64 -1.71717 0.00035 0.00000 0.00359 0.00358 -1.71358 D65 2.95843 -0.00021 0.00000 -0.00055 -0.00055 2.95788 D66 0.06458 -0.00010 0.00000 0.00159 0.00159 0.06617 D67 -0.60944 -0.00049 0.00000 -0.00063 -0.00062 -0.61006 D68 2.77990 -0.00038 0.00000 0.00151 0.00152 2.78142 D69 -1.16925 0.00069 0.00000 -0.00504 -0.00504 -1.17428 D70 1.04397 0.00039 0.00000 -0.01363 -0.01362 1.03035 D71 3.05775 -0.00011 0.00000 -0.01692 -0.01691 3.04084 D72 0.57840 0.00037 0.00000 -0.00879 -0.00879 0.56962 D73 2.79163 0.00008 0.00000 -0.01738 -0.01738 2.77425 D74 -1.47778 -0.00043 0.00000 -0.02067 -0.02067 -1.49845 D75 -2.97295 0.00016 0.00000 -0.00852 -0.00852 -2.98147 D76 -0.75973 -0.00014 0.00000 -0.01711 -0.01710 -0.77683 D77 1.25405 -0.00064 0.00000 -0.02040 -0.02039 1.23366 D78 -0.00800 -0.00022 0.00000 0.01289 0.01289 0.00489 D79 -2.22093 0.00016 0.00000 0.02312 0.02313 -2.19781 D80 2.02736 -0.00025 0.00000 0.01978 0.01979 2.04715 D81 2.19413 -0.00012 0.00000 0.01302 0.01301 2.20714 D82 -0.01880 0.00027 0.00000 0.02324 0.02324 0.00444 D83 -2.05369 -0.00014 0.00000 0.01990 0.01990 -2.03378 D84 -2.05448 0.00010 0.00000 0.01727 0.01727 -2.03721 D85 2.01577 0.00048 0.00000 0.02750 0.02750 2.04327 D86 -0.01912 0.00007 0.00000 0.02415 0.02416 0.00505 Item Value Threshold Converged? Maximum Force 0.002901 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.051708 0.001800 NO RMS Displacement 0.010671 0.001200 NO Predicted change in Energy=-1.009628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588605 -1.128651 -0.316710 2 8 0 2.123741 0.019981 0.269084 3 6 0 1.565502 1.160318 -0.309266 4 6 0 0.491606 0.694149 -1.217773 5 6 0 0.508058 -0.678978 -1.224625 6 1 0 0.153791 1.327564 -2.002264 7 1 0 0.184500 -1.313193 -2.014363 8 8 0 1.940905 2.258195 -0.039896 9 8 0 1.985519 -2.219912 -0.051318 10 6 0 -2.165546 -0.718552 -0.669818 11 6 0 -1.217519 -1.381706 0.063324 12 6 0 -1.234664 1.343917 0.083141 13 6 0 -2.175600 0.679040 -0.658335 14 1 0 -2.735315 -1.242925 -1.412812 15 1 0 -1.082468 -2.439633 -0.062808 16 1 0 -1.116396 2.405858 -0.025354 17 1 0 -2.753792 1.207263 -1.392041 18 6 0 -0.757017 -0.805226 1.390718 19 1 0 0.203947 -1.201694 1.679785 20 1 0 -1.466684 -1.157365 2.131817 21 6 0 -0.763067 0.753407 1.400904 22 1 0 0.196258 1.152968 1.690955 23 1 0 -1.471631 1.090075 2.150064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396024 0.000000 3 C 2.289098 1.395166 0.000000 4 C 2.310394 2.308488 1.481875 0.000000 5 C 1.481248 2.308710 2.310645 1.373242 0.000000 6 H 3.306474 3.278643 2.210688 1.063371 2.180926 7 H 2.210790 3.279046 3.306476 2.181350 1.063299 8 O 3.416353 2.266825 1.191143 2.436002 3.476150 9 O 1.191144 2.266911 3.415979 3.476226 2.435984 10 C 3.792956 4.452523 4.192955 3.058829 2.730849 11 C 2.843025 3.629199 3.787600 2.978505 2.265007 12 C 3.774165 3.614729 2.833482 2.257119 2.973119 13 C 4.189713 4.447337 3.788050 2.725286 3.060542 14 H 4.462149 5.294727 5.048803 3.768728 3.297411 15 H 2.986263 4.054581 4.475727 3.692186 2.641874 16 H 4.460344 4.034550 2.970614 2.633910 3.686911 17 H 5.046705 5.287656 4.453190 3.290328 3.771683 18 C 2.919222 3.199656 3.485312 3.257516 2.907984 19 H 2.430762 2.677345 3.374797 3.474596 2.966701 20 H 3.915469 4.212727 4.530418 4.299157 3.923539 21 C 3.467376 3.186313 2.917616 2.904339 3.249751 22 H 3.342922 2.649635 2.423997 2.959467 3.457434 23 H 4.513619 4.196414 3.908633 3.918339 4.293861 6 7 8 9 10 6 H 0.000000 7 H 2.640963 0.000000 8 O 2.812604 4.442780 0.000000 9 O 4.443647 2.814135 4.478344 0.000000 10 C 3.367689 2.772024 5.110848 4.457349 0.000000 11 C 3.672504 2.507416 4.820288 3.312881 1.369681 12 C 2.505392 3.670665 3.306854 4.805053 2.384800 13 C 2.766368 3.373110 4.452170 5.107573 1.397675 14 H 3.911752 2.981965 6.000815 5.009434 1.073146 15 H 4.413796 2.585081 5.586671 3.075866 2.122178 16 H 2.585395 4.413595 3.060900 5.569587 3.358272 17 H 2.973362 3.920910 4.997293 6.000344 2.139253 18 C 4.109829 3.569183 4.325504 3.406216 2.497454 19 H 4.467342 3.695882 4.236173 2.684676 3.371730 20 H 5.088362 4.465590 5.290940 4.220520 2.920637 21 C 3.570971 4.102775 3.413467 4.301662 2.901982 22 H 3.697587 4.451007 2.694655 4.196819 3.828049 23 H 4.465448 5.085363 4.219696 5.268205 3.421167 11 12 13 14 15 11 C 0.000000 12 C 2.725749 0.000000 13 C 2.384404 1.370113 0.000000 14 H 2.121778 3.343887 2.139267 0.000000 15 H 1.073945 3.789421 3.357932 2.446737 0.000000 16 H 3.789951 1.074000 2.122376 4.226057 4.845754 17 H 3.343797 2.121929 1.073149 2.450346 4.226113 18 C 1.518672 2.560609 2.900697 3.459049 2.211321 19 H 2.160073 3.331518 3.829649 4.266746 2.494792 20 H 2.095489 3.241499 3.414658 3.765785 2.570644 21 C 2.560147 1.519080 2.498249 3.973927 3.527034 22 H 3.327539 2.160802 3.371867 4.895691 4.197333 23 H 3.244805 2.095891 2.924317 4.442282 4.184147 16 17 18 19 20 16 H 0.000000 17 H 2.446534 0.000000 18 C 3.527814 3.972526 0.000000 19 H 4.203003 4.897694 1.078981 0.000000 20 H 4.180029 4.434600 1.084830 1.731273 0.000000 21 C 2.211254 3.459698 1.558677 2.198934 2.163414 22 H 2.497701 4.267388 2.198499 2.354701 2.880516 23 H 2.567084 3.768843 2.163202 2.877661 2.247519 21 22 23 21 C 0.000000 22 H 1.078927 0.000000 23 H 1.084735 1.731067 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431809 1.150319 -0.207115 2 8 0 -1.969942 0.009732 0.391514 3 6 0 -1.445957 -1.138731 -0.202592 4 6 0 -0.389044 -0.688844 -1.138803 5 6 0 -0.383212 0.684376 -1.143832 6 1 0 -0.082552 -1.326558 -1.932618 7 1 0 -0.070376 1.314362 -1.941238 8 8 0 -1.831993 -2.230721 0.075537 9 8 0 -1.803646 2.247530 0.069813 10 6 0 2.304451 0.679505 -0.660118 11 6 0 1.387167 1.356987 0.098587 12 6 0 1.360251 -1.368578 0.115196 13 6 0 2.291946 -0.718080 -0.650314 14 1 0 2.862821 1.195578 -1.417439 15 1 0 1.266141 2.417158 -0.022851 16 1 0 1.221795 -2.428289 0.008808 17 1 0 2.841765 -1.254613 -1.399634 18 6 0 0.952653 0.786189 1.437151 19 1 0 0.006303 1.197873 1.752012 20 1 0 1.687383 1.125629 2.159513 21 6 0 0.933477 -0.772348 1.445602 22 1 0 -0.024228 -1.156614 1.760601 23 1 0 1.656053 -1.121616 2.175359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024058 0.9000715 0.6860529 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1479541043 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.002371 -0.001967 0.004055 Ang= 0.58 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603588612 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066134 0.000141887 0.000118867 2 8 -0.000203263 -0.000122534 -0.000006387 3 6 -0.000043102 0.000000661 -0.000059445 4 6 0.000205279 -0.000196597 -0.000128278 5 6 -0.000084532 0.000127627 0.000023513 6 1 -0.000009691 -0.000013434 0.000022170 7 1 -0.000035168 0.000002916 0.000029110 8 8 -0.000017604 0.000023459 0.000015301 9 8 -0.000005449 -0.000045987 -0.000031599 10 6 -0.000084107 0.000069084 -0.000037496 11 6 0.000193693 -0.000028916 0.000042489 12 6 -0.000052229 0.000028309 0.000155112 13 6 -0.000014714 -0.000006887 -0.000031615 14 1 0.000014505 -0.000001084 -0.000009966 15 1 -0.000011187 -0.000011041 0.000003607 16 1 0.000007195 -0.000003083 -0.000001626 17 1 0.000007212 0.000010489 -0.000004022 18 6 0.000004759 -0.000011960 -0.000050489 19 1 0.000044963 -0.000075711 -0.000018622 20 1 0.000044026 -0.000037087 -0.000014021 21 6 -0.000008703 0.000047935 -0.000038620 22 1 -0.000029015 0.000050528 0.000037701 23 1 0.000010997 0.000051424 -0.000015685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205279 RMS 0.000069971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161878 RMS 0.000039122 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 13 14 15 16 17 18 24 25 26 27 29 30 34 35 37 43 44 45 46 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 --- -0.05543 0.00183 0.00368 0.00995 0.01399 Eigenvalues --- 0.01510 0.01664 0.02129 0.02327 0.02408 Eigenvalues --- 0.02808 0.03097 0.03562 0.03660 0.04434 Eigenvalues --- 0.04706 0.05099 0.05372 0.05517 0.06247 Eigenvalues --- 0.06878 0.07157 0.07348 0.07493 0.08321 Eigenvalues --- 0.09150 0.09516 0.09593 0.10739 0.10864 Eigenvalues --- 0.12121 0.13011 0.14501 0.14662 0.15492 Eigenvalues --- 0.15920 0.20517 0.21979 0.24048 0.24915 Eigenvalues --- 0.25005 0.27592 0.29420 0.29680 0.30770 Eigenvalues --- 0.34815 0.35796 0.35846 0.35857 0.35891 Eigenvalues --- 0.36003 0.36038 0.36237 0.36617 0.37033 Eigenvalues --- 0.37073 0.41729 0.43262 0.45202 0.57851 Eigenvalues --- 0.61237 1.10362 1.118831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 D20 1 0.57408 0.55682 0.16544 -0.15798 0.13926 D18 R17 D49 D7 D67 1 -0.13748 -0.13565 -0.12560 0.12216 0.11827 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07394 -0.00465 0.00002 -0.05543 2 R2 -0.00079 0.00433 -0.00006 0.00183 3 R3 -0.00010 -0.00674 -0.00002 0.00368 4 R4 0.07400 -0.00623 -0.00004 0.00995 5 R5 -0.00120 0.00531 0.00004 0.01399 6 R6 -0.00010 -0.00618 -0.00002 0.01510 7 R7 -0.00261 -0.15798 -0.00004 0.01664 8 R8 0.00103 -0.00419 0.00001 0.02129 9 R9 -0.39441 0.57408 0.00001 0.02327 10 R10 0.00104 -0.00570 -0.00002 0.02408 11 R11 -0.41414 0.55682 -0.00004 0.02808 12 R12 0.01384 -0.10333 -0.00002 0.03097 13 R13 -0.24286 0.16544 0.00001 0.03562 14 R14 -0.00011 0.00229 0.00004 0.03660 15 R15 0.00034 -0.00059 -0.00003 0.04434 16 R16 -0.02445 -0.00955 0.00001 0.04706 17 R17 0.01439 -0.13565 -0.00009 0.05099 18 R18 0.00034 -0.00166 -0.00001 0.05372 19 R19 -0.02365 -0.00383 -0.00001 0.05517 20 R20 -0.00011 0.00190 0.00004 0.06247 21 R21 0.00025 0.00176 0.00000 0.06878 22 R22 -0.00020 0.00027 -0.00002 0.07157 23 R23 -0.08605 0.01883 0.00004 0.07348 24 R24 0.00025 0.00114 0.00004 0.07493 25 R25 -0.00020 0.00022 0.00002 0.08321 26 A1 -0.07467 -0.00618 -0.00011 0.09150 27 A2 0.06427 0.00039 0.00001 0.09516 28 A3 0.00841 0.00633 -0.00013 0.09593 29 A4 0.04663 -0.02278 -0.00013 0.10739 30 A5 -0.07524 -0.00418 0.00002 0.10864 31 A6 0.06454 -0.00060 0.00001 0.12121 32 A7 0.00872 0.00489 -0.00011 0.13011 33 A8 0.03693 0.01920 -0.00010 0.14501 34 A9 -0.14524 0.01382 -0.00002 0.14662 35 A10 0.04292 -0.05767 -0.00003 0.15492 36 A11 0.06244 0.02629 -0.00002 0.15920 37 A12 0.04142 -0.00613 -0.00001 0.20517 38 A13 -0.00246 -0.06143 0.00009 0.21979 39 A14 0.03627 0.02274 0.00010 0.24048 40 A15 -0.14275 0.01540 -0.00002 0.24915 41 A16 0.04924 -0.06698 0.00003 0.25005 42 A17 0.06138 0.02386 0.00007 0.27592 43 A18 0.02394 -0.00928 0.00018 0.29420 44 A19 0.00845 -0.05716 0.00011 0.29680 45 A20 0.05515 0.01360 -0.00012 0.30770 46 A21 -0.00851 0.00791 -0.00009 0.34815 47 A22 -0.04917 -0.02355 0.00003 0.35796 48 A23 0.02424 -0.04207 -0.00005 0.35846 49 A24 0.03116 -0.02657 0.00003 0.35857 50 A25 0.02869 -0.05145 -0.00003 0.35891 51 A26 0.06837 0.01437 0.00002 0.36003 52 A27 -0.13030 0.02451 0.00000 0.36038 53 A28 0.02703 0.01046 -0.00007 0.36237 54 A29 0.01597 -0.04156 0.00005 0.36617 55 A30 0.04783 -0.01995 -0.00001 0.37033 56 A31 0.02144 -0.06002 -0.00001 0.37073 57 A32 0.06879 0.00834 -0.00001 0.41729 58 A33 -0.13154 0.02874 0.00008 0.43262 59 A34 0.02732 0.01311 0.00007 0.45202 60 A35 0.05574 0.01630 -0.00012 0.57851 61 A36 -0.04919 -0.01616 -0.00012 0.61237 62 A37 -0.00912 0.00685 0.00001 1.10362 63 A38 0.01861 0.00792 0.00003 1.11883 64 A39 0.01500 -0.02098 0.000001000.00000 65 A40 0.02339 0.01667 0.000001000.00000 66 A41 -0.00102 0.00245 0.000001000.00000 67 A42 -0.04553 0.00553 0.000001000.00000 68 A43 -0.00935 -0.01478 0.000001000.00000 69 A44 0.02432 0.02242 0.000001000.00000 70 A45 0.01795 0.00652 0.000001000.00000 71 A46 0.01506 -0.01571 0.000001000.00000 72 A47 -0.04554 0.00283 0.000001000.00000 73 A48 -0.00988 -0.01642 0.000001000.00000 74 A49 -0.00090 -0.00310 0.000001000.00000 75 D1 -0.22621 0.06930 0.000001000.00000 76 D2 -0.12178 0.04084 0.000001000.00000 77 D3 0.13397 -0.04329 0.000001000.00000 78 D4 0.06372 0.09029 0.000001000.00000 79 D5 0.08005 -0.01267 0.000001000.00000 80 D6 0.01727 -0.01142 0.000001000.00000 81 D7 -0.05297 0.12216 0.000001000.00000 82 D8 -0.03665 0.01920 0.000001000.00000 83 D9 0.22611 -0.06623 0.000001000.00000 84 D10 0.12113 -0.06033 0.000001000.00000 85 D11 -0.13403 0.03469 0.000001000.00000 86 D12 -0.06415 -0.09238 0.000001000.00000 87 D13 -0.06373 0.01028 0.000001000.00000 88 D14 -0.01691 0.02816 0.000001000.00000 89 D15 0.05297 -0.09890 0.000001000.00000 90 D16 0.05339 0.00375 0.000001000.00000 91 D17 0.00025 0.00516 0.000001000.00000 92 D18 0.14222 -0.13748 0.000001000.00000 93 D19 0.07969 -0.06487 0.000001000.00000 94 D20 -0.14324 0.13926 0.000001000.00000 95 D21 -0.00127 -0.00339 0.000001000.00000 96 D22 -0.06380 0.06922 0.000001000.00000 97 D23 -0.07945 0.06484 0.000001000.00000 98 D24 0.06252 -0.07781 0.000001000.00000 99 D25 -0.00001 -0.00520 0.000001000.00000 100 D26 0.01306 -0.00078 0.000001000.00000 101 D27 -0.06913 0.00296 0.000001000.00000 102 D28 -0.11469 0.00891 0.000001000.00000 103 D29 0.07906 -0.00352 0.000001000.00000 104 D30 -0.00314 0.00022 0.000001000.00000 105 D31 -0.04869 0.00617 0.000001000.00000 106 D32 0.15666 -0.00207 0.000001000.00000 107 D33 0.07447 0.00168 0.000001000.00000 108 D34 0.02891 0.00763 0.000001000.00000 109 D35 -0.01308 0.00002 0.000001000.00000 110 D36 0.06755 0.00119 0.000001000.00000 111 D37 0.11034 -0.00701 0.000001000.00000 112 D38 -0.07660 0.00322 0.000001000.00000 113 D39 0.00404 0.00440 0.000001000.00000 114 D40 0.04683 -0.00380 0.000001000.00000 115 D41 -0.15244 0.00304 0.000001000.00000 116 D42 -0.07180 0.00422 0.000001000.00000 117 D43 -0.02902 -0.00398 0.000001000.00000 118 D44 0.06126 -0.03265 0.000001000.00000 119 D45 -0.00351 0.02122 0.000001000.00000 120 D46 0.08340 -0.11295 0.000001000.00000 121 D47 0.04284 -0.04529 0.000001000.00000 122 D48 -0.02193 0.00858 0.000001000.00000 123 D49 0.06499 -0.12560 0.000001000.00000 124 D50 0.00061 -0.00310 0.000001000.00000 125 D51 -0.01215 0.02918 0.000001000.00000 126 D52 0.01317 0.00496 0.000001000.00000 127 D53 0.00041 0.03725 0.000001000.00000 128 D54 -0.02283 0.00674 0.000001000.00000 129 D55 -0.03945 0.01178 0.000001000.00000 130 D56 -0.05043 0.03374 0.000001000.00000 131 D57 -0.03606 0.08111 0.000001000.00000 132 D58 -0.05269 0.08615 0.000001000.00000 133 D59 -0.06366 0.10811 0.000001000.00000 134 D60 0.03564 -0.04853 0.000001000.00000 135 D61 0.01901 -0.04349 0.000001000.00000 136 D62 0.00804 -0.02153 0.000001000.00000 137 D63 -0.07584 0.02911 0.000001000.00000 138 D64 -0.05726 -0.00008 0.000001000.00000 139 D65 0.00355 -0.01785 0.000001000.00000 140 D66 0.02212 -0.04705 0.000001000.00000 141 D67 -0.08397 0.11827 0.000001000.00000 142 D68 -0.06539 0.08907 0.000001000.00000 143 D69 0.06591 -0.02802 0.000001000.00000 144 D70 0.03851 -0.00120 0.000001000.00000 145 D71 0.05501 -0.01054 0.000001000.00000 146 D72 0.06424 -0.10589 0.000001000.00000 147 D73 0.03684 -0.07908 0.000001000.00000 148 D74 0.05334 -0.08841 0.000001000.00000 149 D75 -0.00789 0.02350 0.000001000.00000 150 D76 -0.03528 0.05032 0.000001000.00000 151 D77 -0.01878 0.04098 0.000001000.00000 152 D78 -0.00042 0.00083 0.000001000.00000 153 D79 -0.00720 -0.02805 0.000001000.00000 154 D80 0.02614 -0.01583 0.000001000.00000 155 D81 0.00653 0.02922 0.000001000.00000 156 D82 -0.00025 0.00033 0.000001000.00000 157 D83 0.03309 0.01256 0.000001000.00000 158 D84 -0.02669 0.02631 0.000001000.00000 159 D85 -0.03347 -0.00258 0.000001000.00000 160 D86 -0.00013 0.00965 0.000001000.00000 RFO step: Lambda0=1.019386588D-08 Lambda=-3.63816246D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00357882 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63810 -0.00014 0.00000 -0.00034 -0.00034 2.63777 R2 2.79915 -0.00002 0.00000 -0.00022 -0.00022 2.79893 R3 2.25094 0.00003 0.00000 0.00002 0.00002 2.25096 R4 2.63648 0.00001 0.00000 -0.00002 -0.00002 2.63646 R5 2.80034 -0.00011 0.00000 -0.00033 -0.00033 2.80001 R6 2.25093 0.00002 0.00000 0.00005 0.00005 2.25098 R7 2.59505 -0.00016 0.00000 -0.00046 -0.00047 2.59459 R8 2.00948 -0.00002 0.00000 -0.00009 -0.00009 2.00939 R9 4.26534 0.00007 0.00000 0.00071 0.00071 4.26604 R10 2.00934 -0.00001 0.00000 -0.00007 -0.00007 2.00927 R11 4.28024 -0.00015 0.00000 -0.00216 -0.00216 4.27808 R12 2.58832 0.00011 0.00000 0.00051 0.00051 2.58884 R13 2.64122 0.00000 0.00000 -0.00018 -0.00018 2.64104 R14 2.02795 0.00000 0.00000 -0.00001 -0.00001 2.02794 R15 2.02946 0.00001 0.00000 0.00006 0.00006 2.02952 R16 2.86987 -0.00004 0.00000 0.00009 0.00009 2.86996 R17 2.58914 0.00002 0.00000 0.00029 0.00029 2.58943 R18 2.02957 0.00000 0.00000 -0.00002 -0.00002 2.02955 R19 2.87065 -0.00004 0.00000 -0.00027 -0.00027 2.87037 R20 2.02796 0.00000 0.00000 0.00002 0.00002 2.02797 R21 2.03898 0.00006 0.00000 0.00001 0.00001 2.03898 R22 2.05003 -0.00003 0.00000 -0.00010 -0.00010 2.04994 R23 2.94547 0.00012 0.00000 0.00074 0.00074 2.94621 R24 2.03888 0.00000 0.00000 0.00001 0.00001 2.03889 R25 2.04985 0.00000 0.00000 0.00004 0.00004 2.04989 A1 1.86194 -0.00004 0.00000 -0.00031 -0.00031 1.86163 A2 2.13243 0.00007 0.00000 0.00041 0.00041 2.13284 A3 2.28864 -0.00003 0.00000 -0.00011 -0.00010 2.28854 A4 1.92323 0.00003 0.00000 0.00006 0.00006 1.92328 A5 1.86188 -0.00005 0.00000 -0.00019 -0.00019 1.86168 A6 2.13353 0.00004 0.00000 0.00012 0.00012 2.13365 A7 2.28761 0.00001 0.00000 0.00006 0.00006 2.28767 A8 1.88487 0.00003 0.00000 0.00003 0.00003 1.88489 A9 2.08878 0.00001 0.00000 0.00024 0.00023 2.08901 A10 1.68136 -0.00010 0.00000 -0.00047 -0.00046 1.68089 A11 2.20899 -0.00002 0.00000 0.00023 0.00023 2.20921 A12 1.87537 0.00000 0.00000 0.00035 0.00035 1.87572 A13 1.58156 0.00004 0.00000 -0.00087 -0.00087 1.58069 A14 1.88518 0.00002 0.00000 0.00014 0.00014 1.88532 A15 2.08996 0.00002 0.00000 0.00026 0.00026 2.09022 A16 1.68407 -0.00011 0.00000 -0.00229 -0.00228 1.68178 A17 2.20989 -0.00003 0.00000 0.00011 0.00011 2.21000 A18 1.87367 0.00006 0.00000 -0.00011 -0.00012 1.87355 A19 1.57625 0.00001 0.00000 0.00103 0.00103 1.57728 A20 2.07684 -0.00001 0.00000 0.00006 0.00005 2.07689 A21 2.09613 0.00000 0.00000 -0.00017 -0.00017 2.09596 A22 2.08343 0.00001 0.00000 0.00002 0.00002 2.08345 A23 1.64359 0.00001 0.00000 0.00014 0.00014 1.64373 A24 1.71433 0.00001 0.00000 -0.00007 -0.00007 1.71426 A25 1.71957 -0.00004 0.00000 -0.00011 -0.00011 1.71946 A26 2.09569 0.00000 0.00000 -0.00019 -0.00019 2.09549 A27 2.08741 0.00001 0.00000 0.00033 0.00033 2.08774 A28 2.02468 -0.00001 0.00000 -0.00013 -0.00013 2.02455 A29 1.64449 -0.00001 0.00000 0.00047 0.00047 1.64496 A30 1.71348 0.00004 0.00000 -0.00011 -0.00011 1.71337 A31 1.72201 -0.00005 0.00000 0.00024 0.00024 1.72225 A32 2.09529 -0.00001 0.00000 0.00006 0.00006 2.09535 A33 2.08751 0.00004 0.00000 -0.00050 -0.00050 2.08701 A34 2.02396 -0.00002 0.00000 0.00019 0.00019 2.02415 A35 2.07687 -0.00001 0.00000 -0.00016 -0.00016 2.07671 A36 2.08340 0.00001 0.00000 0.00008 0.00008 2.08348 A37 2.09573 -0.00001 0.00000 0.00015 0.00015 2.09588 A38 1.94415 -0.00004 0.00000 0.00021 0.00021 1.94437 A39 1.84993 -0.00001 0.00000 -0.00016 -0.00016 1.84977 A40 1.96505 0.00000 0.00000 -0.00012 -0.00012 1.96493 A41 1.85493 -0.00001 0.00000 -0.00060 -0.00060 1.85433 A42 1.94888 0.00005 0.00000 0.00071 0.00072 1.94960 A43 1.89398 0.00001 0.00000 -0.00014 -0.00014 1.89384 A44 1.96520 -0.00002 0.00000 -0.00013 -0.00014 1.96506 A45 1.94473 0.00000 0.00000 0.00000 0.00000 1.94473 A46 1.85008 -0.00002 0.00000 -0.00061 -0.00061 1.84948 A47 1.94833 0.00002 0.00000 0.00082 0.00082 1.94915 A48 1.89379 0.00005 0.00000 0.00035 0.00035 1.89414 A49 1.85480 -0.00003 0.00000 -0.00052 -0.00052 1.85427 D1 -0.11419 -0.00004 0.00000 -0.00277 -0.00277 -0.11696 D2 3.04509 -0.00002 0.00000 -0.00234 -0.00234 3.04275 D3 0.06591 0.00004 0.00000 0.00306 0.00306 0.06896 D4 2.77571 0.00006 0.00000 0.00413 0.00413 2.77984 D5 -1.86529 0.00001 0.00000 0.00404 0.00404 -1.86125 D6 -3.09556 0.00001 0.00000 0.00257 0.00257 -3.09299 D7 -0.38576 0.00003 0.00000 0.00365 0.00365 -0.38211 D8 1.25643 -0.00002 0.00000 0.00355 0.00356 1.25998 D9 0.11664 0.00004 0.00000 0.00150 0.00150 0.11814 D10 -3.04245 -0.00001 0.00000 0.00069 0.00069 -3.04176 D11 -0.07278 -0.00001 0.00000 0.00050 0.00050 -0.07228 D12 -2.77747 -0.00005 0.00000 -0.00055 -0.00055 -2.77801 D13 1.85912 -0.00004 0.00000 0.00070 0.00070 1.85982 D14 3.08845 0.00004 0.00000 0.00140 0.00140 3.08985 D15 0.38376 -0.00001 0.00000 0.00036 0.00036 0.38411 D16 -1.26284 0.00000 0.00000 0.00161 0.00160 -1.26123 D17 0.00414 -0.00001 0.00000 -0.00215 -0.00215 0.00199 D18 -2.66766 -0.00005 0.00000 -0.00337 -0.00337 -2.67103 D19 1.80304 -0.00010 0.00000 -0.00471 -0.00471 1.79833 D20 2.67030 0.00005 0.00000 -0.00102 -0.00102 2.66929 D21 -0.00150 0.00001 0.00000 -0.00224 -0.00224 -0.00373 D22 -1.81398 -0.00004 0.00000 -0.00358 -0.00357 -1.81755 D23 -1.79229 0.00009 0.00000 -0.00178 -0.00178 -1.79406 D24 1.81910 0.00005 0.00000 -0.00300 -0.00300 1.81610 D25 0.00662 0.00000 0.00000 -0.00434 -0.00434 0.00228 D26 -2.95507 0.00000 0.00000 0.00391 0.00391 -2.95116 D27 1.21292 0.00001 0.00000 0.00377 0.00377 1.21669 D28 -0.84637 0.00003 0.00000 0.00355 0.00354 -0.84283 D29 -1.01523 -0.00001 0.00000 0.00385 0.00385 -1.01138 D30 -3.13042 0.00000 0.00000 0.00371 0.00371 -3.12672 D31 1.09347 0.00003 0.00000 0.00348 0.00348 1.09695 D32 1.23442 -0.00001 0.00000 0.00383 0.00383 1.23825 D33 -0.88077 0.00000 0.00000 0.00369 0.00369 -0.87709 D34 -2.94007 0.00002 0.00000 0.00346 0.00346 -2.93661 D35 2.94442 -0.00002 0.00000 0.00290 0.00290 2.94732 D36 -1.22321 -0.00001 0.00000 0.00272 0.00272 -1.22049 D37 0.83645 -0.00003 0.00000 0.00255 0.00255 0.83900 D38 1.00362 -0.00001 0.00000 0.00365 0.00365 1.00727 D39 3.11917 -0.00001 0.00000 0.00347 0.00347 3.12264 D40 -1.10435 -0.00002 0.00000 0.00329 0.00329 -1.10106 D41 -1.24439 0.00000 0.00000 0.00314 0.00314 -1.24125 D42 0.87116 0.00000 0.00000 0.00296 0.00296 0.87412 D43 2.93082 -0.00001 0.00000 0.00279 0.00279 2.93361 D44 -1.17623 0.00002 0.00000 0.00045 0.00045 -1.17578 D45 -2.95652 0.00000 0.00000 0.00048 0.00048 -2.95604 D46 0.60855 -0.00001 0.00000 0.00047 0.00047 0.60902 D47 1.71725 0.00000 0.00000 0.00003 0.00003 1.71728 D48 -0.06303 -0.00001 0.00000 0.00006 0.00006 -0.06297 D49 -2.78115 -0.00003 0.00000 0.00005 0.00005 -2.78110 D50 0.00296 -0.00002 0.00000 -0.00198 -0.00198 0.00098 D51 2.89646 -0.00002 0.00000 -0.00164 -0.00164 2.89482 D52 -2.89236 0.00000 0.00000 -0.00154 -0.00153 -2.89389 D53 0.00114 -0.00001 0.00000 -0.00119 -0.00119 -0.00006 D54 -1.03988 -0.00001 0.00000 0.00280 0.00280 -1.03707 D55 -3.05015 0.00003 0.00000 0.00350 0.00350 -3.04665 D56 1.16492 0.00002 0.00000 0.00384 0.00384 1.16875 D57 -2.78122 -0.00001 0.00000 0.00262 0.00262 -2.77860 D58 1.49169 0.00003 0.00000 0.00331 0.00331 1.49500 D59 -0.57643 0.00003 0.00000 0.00365 0.00365 -0.57278 D60 0.76716 -0.00002 0.00000 0.00263 0.00263 0.76980 D61 -1.24311 0.00002 0.00000 0.00333 0.00333 -1.23978 D62 2.97196 0.00001 0.00000 0.00367 0.00367 2.97563 D63 1.17812 -0.00004 0.00000 -0.00014 -0.00014 1.17798 D64 -1.71358 -0.00004 0.00000 -0.00047 -0.00048 -1.71406 D65 2.95788 -0.00001 0.00000 0.00003 0.00003 2.95791 D66 0.06617 0.00000 0.00000 -0.00031 -0.00031 0.06587 D67 -0.61006 0.00001 0.00000 -0.00060 -0.00060 -0.61066 D68 2.78142 0.00002 0.00000 -0.00093 -0.00093 2.78049 D69 -1.17428 0.00003 0.00000 0.00404 0.00404 -1.17024 D70 1.03035 0.00004 0.00000 0.00504 0.00504 1.03539 D71 3.04084 0.00000 0.00000 0.00407 0.00408 3.04492 D72 0.56962 0.00000 0.00000 0.00461 0.00461 0.57423 D73 2.77425 0.00001 0.00000 0.00561 0.00561 2.77986 D74 -1.49845 -0.00003 0.00000 0.00464 0.00464 -1.49380 D75 -2.98147 0.00002 0.00000 0.00399 0.00399 -2.97748 D76 -0.77683 0.00003 0.00000 0.00498 0.00498 -0.77185 D77 1.23366 -0.00001 0.00000 0.00402 0.00402 1.23768 D78 0.00489 -0.00001 0.00000 -0.00563 -0.00563 -0.00074 D79 -2.19781 0.00000 0.00000 -0.00619 -0.00619 -2.20399 D80 2.04715 -0.00001 0.00000 -0.00624 -0.00624 2.04091 D81 2.20714 -0.00002 0.00000 -0.00487 -0.00487 2.20227 D82 0.00444 -0.00002 0.00000 -0.00542 -0.00542 -0.00098 D83 -2.03378 -0.00002 0.00000 -0.00547 -0.00547 -2.03926 D84 -2.03721 0.00000 0.00000 -0.00528 -0.00527 -2.04249 D85 2.04327 0.00000 0.00000 -0.00583 -0.00583 2.03744 D86 0.00505 0.00000 0.00000 -0.00588 -0.00588 -0.00083 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.014076 0.001800 NO RMS Displacement 0.003579 0.001200 NO Predicted change in Energy=-1.813977D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586847 -1.131784 -0.319270 2 8 0 2.120619 0.014761 0.271412 3 6 0 1.564999 1.157059 -0.305560 4 6 0 0.492615 0.694017 -1.217165 5 6 0 0.507143 -0.678871 -1.226383 6 1 0 0.156625 1.329435 -2.000756 7 1 0 0.181846 -1.311354 -2.016746 8 8 0 1.940556 2.253986 -0.032447 9 8 0 1.983527 -2.224053 -0.057639 10 6 0 -2.165149 -0.718981 -0.668624 11 6 0 -1.215417 -1.380789 0.064036 12 6 0 -1.235268 1.344808 0.081743 13 6 0 -2.175856 0.678527 -0.659194 14 1 0 -2.735568 -1.244739 -1.410131 15 1 0 -1.079960 -2.438794 -0.061258 16 1 0 -1.117297 2.406633 -0.028104 17 1 0 -2.754297 1.205483 -1.393626 18 6 0 -0.753070 -0.802877 1.390219 19 1 0 0.209757 -1.196481 1.677003 20 1 0 -1.459449 -1.157606 2.133148 21 6 0 -0.764962 0.756111 1.400612 22 1 0 0.191623 1.160023 1.693689 23 1 0 -1.477132 1.090388 2.147452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395846 0.000000 3 C 2.288989 1.395154 0.000000 4 C 2.310219 2.308170 1.481701 0.000000 5 C 1.481130 2.308208 2.310328 1.372996 0.000000 6 H 3.306135 3.278473 2.210638 1.063325 2.180781 7 H 2.210814 3.279190 3.306710 2.181151 1.063262 8 O 3.416258 2.266910 1.191169 2.435897 3.475890 9 O 1.191157 2.267015 3.415926 3.475982 2.435828 10 C 3.790768 4.448579 4.191102 3.059603 2.730174 11 C 2.839297 3.622113 3.782590 2.977192 2.263865 12 C 3.776063 3.614828 2.833151 2.257492 2.973629 13 C 4.189357 4.445933 3.787882 2.726227 3.059856 14 H 4.459373 5.291170 5.048127 3.770567 3.296838 15 H 2.981057 4.046518 4.470531 3.691019 2.640784 16 H 4.462910 4.036689 2.972057 2.634148 3.687141 17 H 5.046047 5.287247 4.454497 3.291682 3.770378 18 C 2.916461 3.190353 3.477134 3.254363 2.906909 19 H 2.426039 2.663492 3.362497 3.468458 2.964121 20 H 3.910874 4.202070 4.522416 4.296936 3.922132 21 C 3.471764 3.186106 2.915562 2.904843 3.252465 22 H 3.354256 2.656224 2.425524 2.963247 3.465243 23 H 4.517824 4.197656 3.908487 3.918885 4.295392 6 7 8 9 10 6 H 0.000000 7 H 2.640958 0.000000 8 O 2.812729 4.443215 0.000000 9 O 4.443033 2.813747 4.478316 0.000000 10 C 3.370640 2.770690 5.108823 4.455340 0.000000 11 C 3.673034 2.507353 4.814672 3.310459 1.369953 12 C 2.504876 3.669750 3.305375 4.807997 2.384734 13 C 2.768382 3.370658 4.451937 5.107574 1.397580 14 H 3.916630 2.980558 6.000436 5.005811 1.073142 15 H 4.414787 2.585964 5.580908 3.071006 2.122330 16 H 2.583522 4.412017 3.061664 5.573080 3.358231 17 H 2.976145 3.917101 4.999382 5.999463 2.139225 18 C 4.107677 3.569318 4.315555 3.406611 2.497967 19 H 4.461949 3.695640 4.221802 2.685358 3.371965 20 H 5.087851 4.465323 5.280984 4.217931 2.922384 21 C 3.570340 4.104777 3.408390 4.308372 2.901405 22 H 3.698493 4.458153 2.689809 4.210706 3.829562 23 H 4.464743 5.085383 4.217406 5.274856 3.417230 11 12 13 14 15 11 C 0.000000 12 C 2.725728 0.000000 13 C 2.384594 1.370265 0.000000 14 H 2.121918 3.344001 2.139190 0.000000 15 H 1.073975 3.789488 3.358007 2.446685 0.000000 16 H 3.789813 1.073990 2.122539 4.226265 4.845684 17 H 3.343910 2.122163 1.073157 2.450349 4.226034 18 C 1.518719 2.560699 2.901547 3.459407 2.211304 19 H 2.160267 3.330331 3.829442 4.267044 2.495649 20 H 2.095373 3.243547 3.417864 3.767081 2.569216 21 C 2.560407 1.518936 2.497887 3.973281 3.527563 22 H 3.330354 2.160679 3.372367 4.897451 4.200981 23 H 3.242812 2.095323 2.921491 4.437665 4.182256 16 17 18 19 20 16 H 0.000000 17 H 2.446872 0.000000 18 C 3.527783 3.973438 0.000000 19 H 4.201296 4.897327 1.078984 0.000000 20 H 4.182328 4.438351 1.084779 1.730846 0.000000 21 C 2.211241 3.459357 1.559068 2.199793 2.163615 22 H 2.496373 4.267555 2.199435 2.356633 2.879334 23 H 2.568078 3.766116 2.163821 2.880397 2.248109 21 22 23 21 C 0.000000 22 H 1.078932 0.000000 23 H 1.084757 1.730749 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435444 1.146770 -0.206360 2 8 0 -1.967262 0.003615 0.392599 3 6 0 -1.440458 -1.142212 -0.204068 4 6 0 -0.386723 -0.687220 -1.141119 5 6 0 -0.385165 0.685773 -1.143451 6 1 0 -0.078809 -1.322584 -1.936205 7 1 0 -0.073043 1.318366 -1.939021 8 8 0 -1.821797 -2.236011 0.073543 9 8 0 -1.812172 2.242294 0.070696 10 6 0 2.301020 0.691638 -0.655370 11 6 0 1.378604 1.360865 0.104929 12 6 0 1.366507 -1.364833 0.109200 13 6 0 2.295356 -0.705929 -0.652844 14 1 0 2.858166 1.214386 -1.408999 15 1 0 1.252520 2.421008 -0.011776 16 1 0 1.233103 -2.424628 -0.002563 17 1 0 2.848190 -1.235938 -1.404596 18 6 0 0.944077 0.781746 1.439963 19 1 0 -0.006217 1.185194 1.753614 20 1 0 1.673710 1.124390 2.165895 21 6 0 0.937702 -0.777307 1.442656 22 1 0 -0.015669 -1.171415 1.758658 23 1 0 1.665035 -1.123700 2.169082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023360 0.9008971 0.6865472 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2899912157 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001415 0.000177 -0.001931 Ang= -0.28 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603590276 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000382 0.000043533 0.000065117 2 8 0.000064349 -0.000092322 0.000002843 3 6 -0.000097902 0.000049531 -0.000010959 4 6 0.000096324 0.000115990 -0.000114136 5 6 -0.000166060 -0.000159825 0.000052515 6 1 -0.000025949 -0.000000586 -0.000011485 7 1 0.000033066 0.000005850 -0.000033839 8 8 0.000025723 -0.000018141 0.000008911 9 8 0.000023145 -0.000007914 -0.000005460 10 6 0.000012424 0.000000182 0.000015946 11 6 0.000095819 0.000063405 -0.000050972 12 6 -0.000108954 -0.000029843 -0.000003510 13 6 0.000086812 0.000044454 0.000043684 14 1 0.000023750 -0.000008686 -0.000017091 15 1 -0.000007408 0.000002870 0.000016518 16 1 -0.000002747 -0.000000177 0.000002950 17 1 0.000006942 0.000006438 0.000007540 18 6 -0.000063563 0.000079382 0.000034146 19 1 0.000019074 0.000041439 -0.000016496 20 1 -0.000008089 -0.000001437 0.000012377 21 6 -0.000036914 -0.000066633 0.000008203 22 1 0.000043001 -0.000025443 -0.000020578 23 1 -0.000013226 -0.000042067 0.000013776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166060 RMS 0.000053054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117794 RMS 0.000023647 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 13 14 15 16 17 18 24 25 26 27 29 30 34 35 37 43 44 45 46 48 49 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 --- -0.05376 0.00084 0.00394 0.01031 0.01371 Eigenvalues --- 0.01472 0.01738 0.02128 0.02302 0.02398 Eigenvalues --- 0.02786 0.03108 0.03551 0.03651 0.04422 Eigenvalues --- 0.04685 0.05153 0.05369 0.05505 0.06227 Eigenvalues --- 0.06850 0.07157 0.07309 0.07463 0.08303 Eigenvalues --- 0.09131 0.09507 0.09554 0.10709 0.10878 Eigenvalues --- 0.12149 0.12965 0.14494 0.14668 0.15487 Eigenvalues --- 0.15913 0.20524 0.22041 0.24047 0.24922 Eigenvalues --- 0.24998 0.27636 0.29439 0.29738 0.30802 Eigenvalues --- 0.34852 0.35797 0.35849 0.35860 0.35893 Eigenvalues --- 0.36004 0.36037 0.36244 0.36647 0.37038 Eigenvalues --- 0.37074 0.41920 0.43488 0.45292 0.57833 Eigenvalues --- 0.61286 1.10362 1.118811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 D20 1 0.57409 0.56095 0.16113 -0.15225 0.13810 D18 R17 D49 D67 D7 1 -0.13480 -0.13400 -0.12459 0.12180 0.11986 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07390 -0.00434 -0.00001 -0.05376 2 R2 -0.00085 0.00564 -0.00002 0.00084 3 R3 -0.00011 -0.00654 0.00001 0.00394 4 R4 0.07405 -0.00538 0.00002 0.01031 5 R5 -0.00110 0.00623 0.00002 0.01371 6 R6 -0.00011 -0.00625 0.00000 0.01472 7 R7 -0.00251 -0.15225 0.00004 0.01738 8 R8 0.00105 -0.00397 0.00003 0.02128 9 R9 -0.39477 0.57409 -0.00001 0.02302 10 R10 0.00106 -0.00555 -0.00002 0.02398 11 R11 -0.41443 0.56095 -0.00001 0.02786 12 R12 0.01393 -0.10687 0.00000 0.03108 13 R13 -0.24274 0.16113 -0.00002 0.03551 14 R14 -0.00011 0.00224 -0.00002 0.03651 15 R15 0.00035 -0.00079 0.00000 0.04422 16 R16 -0.02432 -0.00949 0.00002 0.04685 17 R17 0.01454 -0.13400 0.00005 0.05153 18 R18 0.00035 -0.00155 -0.00001 0.05369 19 R19 -0.02371 -0.00275 -0.00001 0.05505 20 R20 -0.00011 0.00172 0.00000 0.06227 21 R21 0.00025 0.00171 -0.00002 0.06850 22 R22 -0.00020 0.00032 -0.00002 0.07157 23 R23 -0.08607 0.01558 0.00005 0.07309 24 R24 0.00026 0.00104 -0.00002 0.07463 25 R25 -0.00020 0.00002 0.00000 0.08303 26 A1 -0.07484 -0.00590 -0.00005 0.09131 27 A2 0.06432 0.00056 0.00005 0.09507 28 A3 0.00849 0.00586 -0.00007 0.09554 29 A4 0.04643 -0.02203 -0.00005 0.10709 30 A5 -0.07525 -0.00396 0.00000 0.10878 31 A6 0.06450 -0.00032 0.00003 0.12149 32 A7 0.00869 0.00440 -0.00001 0.12965 33 A8 0.03678 0.01843 -0.00005 0.14494 34 A9 -0.14508 0.01402 0.00003 0.14668 35 A10 0.04315 -0.05572 -0.00001 0.15487 36 A11 0.06243 0.02641 -0.00003 0.15913 37 A12 0.04136 -0.00745 0.00001 0.20524 38 A13 -0.00244 -0.06118 -0.00009 0.22041 39 A14 0.03628 0.02189 -0.00004 0.24047 40 A15 -0.14262 0.01497 -0.00001 0.24922 41 A16 0.04932 -0.06306 0.00002 0.24998 42 A17 0.06124 0.02358 -0.00001 0.27636 43 A18 0.02401 -0.01005 -0.00005 0.29439 44 A19 0.00849 -0.05697 -0.00010 0.29738 45 A20 0.05503 0.01434 0.00006 0.30802 46 A21 -0.00847 0.00754 0.00004 0.34852 47 A22 -0.04906 -0.02339 -0.00001 0.35797 48 A23 0.02425 -0.04323 0.00002 0.35849 49 A24 0.03125 -0.02479 -0.00001 0.35860 50 A25 0.02883 -0.05180 0.00001 0.35893 51 A26 0.06836 0.01377 -0.00001 0.36004 52 A27 -0.13030 0.02511 0.00000 0.36037 53 A28 0.02695 0.01036 0.00004 0.36244 54 A29 0.01603 -0.04385 0.00002 0.36647 55 A30 0.04788 -0.01924 0.00002 0.37038 56 A31 0.02149 -0.05876 0.00001 0.37074 57 A32 0.06869 0.00874 -0.00010 0.41920 58 A33 -0.13152 0.02866 -0.00005 0.43488 59 A34 0.02728 0.01303 -0.00006 0.45292 60 A35 0.05566 0.01727 -0.00009 0.57833 61 A36 -0.04911 -0.01659 0.00005 0.61286 62 A37 -0.00909 0.00721 0.00001 1.10362 63 A38 0.01861 0.00760 0.00001 1.11881 64 A39 0.01491 -0.02061 0.000001000.00000 65 A40 0.02348 0.01747 0.000001000.00000 66 A41 -0.00097 0.00280 0.000001000.00000 67 A42 -0.04563 0.00373 0.000001000.00000 68 A43 -0.00930 -0.01407 0.000001000.00000 69 A44 0.02416 0.02218 0.000001000.00000 70 A45 0.01789 0.00774 0.000001000.00000 71 A46 0.01520 -0.01500 0.000001000.00000 72 A47 -0.04546 0.00132 0.000001000.00000 73 A48 -0.00985 -0.01769 0.000001000.00000 74 A49 -0.00087 -0.00191 0.000001000.00000 75 D1 -0.22588 0.06513 0.000001000.00000 76 D2 -0.12157 0.03869 0.000001000.00000 77 D3 0.13364 -0.04043 0.000001000.00000 78 D4 0.06301 0.09026 0.000001000.00000 79 D5 0.07978 -0.01031 0.000001000.00000 80 D6 0.01714 -0.01083 0.000001000.00000 81 D7 -0.05349 0.11986 0.000001000.00000 82 D8 -0.03672 0.01929 0.000001000.00000 83 D9 0.22591 -0.06230 0.000001000.00000 84 D10 0.12098 -0.05639 0.000001000.00000 85 D11 -0.13395 0.03274 0.000001000.00000 86 D12 -0.06375 -0.09375 0.000001000.00000 87 D13 -0.06369 0.00747 0.000001000.00000 88 D14 -0.01691 0.02619 0.000001000.00000 89 D15 0.05329 -0.10030 0.000001000.00000 90 D16 0.05335 0.00092 0.000001000.00000 91 D17 0.00028 0.00462 0.000001000.00000 92 D18 0.14241 -0.13480 0.000001000.00000 93 D19 0.07975 -0.06164 0.000001000.00000 94 D20 -0.14335 0.13810 0.000001000.00000 95 D21 -0.00122 -0.00133 0.000001000.00000 96 D22 -0.06388 0.07183 0.000001000.00000 97 D23 -0.07960 0.06295 0.000001000.00000 98 D24 0.06253 -0.07648 0.000001000.00000 99 D25 -0.00013 -0.00332 0.000001000.00000 100 D26 0.01295 -0.00114 0.000001000.00000 101 D27 -0.06920 0.00257 0.000001000.00000 102 D28 -0.11476 0.00813 0.000001000.00000 103 D29 0.07885 -0.00429 0.000001000.00000 104 D30 -0.00330 -0.00058 0.000001000.00000 105 D31 -0.04886 0.00498 0.000001000.00000 106 D32 0.15640 -0.00294 0.000001000.00000 107 D33 0.07425 0.00077 0.000001000.00000 108 D34 0.02869 0.00633 0.000001000.00000 109 D35 -0.01330 -0.00008 0.000001000.00000 110 D36 0.06735 0.00053 0.000001000.00000 111 D37 0.11008 -0.00740 0.000001000.00000 112 D38 -0.07671 0.00265 0.000001000.00000 113 D39 0.00393 0.00326 0.000001000.00000 114 D40 0.04667 -0.00467 0.000001000.00000 115 D41 -0.15250 0.00295 0.000001000.00000 116 D42 -0.07186 0.00356 0.000001000.00000 117 D43 -0.02912 -0.00437 0.000001000.00000 118 D44 0.06124 -0.03308 0.000001000.00000 119 D45 -0.00363 0.01951 0.000001000.00000 120 D46 0.08355 -0.11440 0.000001000.00000 121 D47 0.04297 -0.04328 0.000001000.00000 122 D48 -0.02190 0.00931 0.000001000.00000 123 D49 0.06528 -0.12459 0.000001000.00000 124 D50 0.00070 -0.00415 0.000001000.00000 125 D51 -0.01198 0.03227 0.000001000.00000 126 D52 0.01310 0.00155 0.000001000.00000 127 D53 0.00043 0.03798 0.000001000.00000 128 D54 -0.02298 0.00853 0.000001000.00000 129 D55 -0.03961 0.01310 0.000001000.00000 130 D56 -0.05062 0.03353 0.000001000.00000 131 D57 -0.03633 0.08436 0.000001000.00000 132 D58 -0.05295 0.08893 0.000001000.00000 133 D59 -0.06397 0.10936 0.000001000.00000 134 D60 0.03562 -0.04489 0.000001000.00000 135 D61 0.01899 -0.04032 0.000001000.00000 136 D62 0.00798 -0.01990 0.000001000.00000 137 D63 -0.07592 0.03277 0.000001000.00000 138 D64 -0.05745 -0.00048 0.000001000.00000 139 D65 0.00360 -0.01468 0.000001000.00000 140 D66 0.02207 -0.04793 0.000001000.00000 141 D67 -0.08407 0.12180 0.000001000.00000 142 D68 -0.06559 0.08854 0.000001000.00000 143 D69 0.06580 -0.02988 0.000001000.00000 144 D70 0.03835 -0.00427 0.000001000.00000 145 D71 0.05490 -0.01118 0.000001000.00000 146 D72 0.06417 -0.10966 0.000001000.00000 147 D73 0.03672 -0.08404 0.000001000.00000 148 D74 0.05327 -0.09095 0.000001000.00000 149 D75 -0.00810 0.02020 0.000001000.00000 150 D76 -0.03556 0.04581 0.000001000.00000 151 D77 -0.01900 0.03890 0.000001000.00000 152 D78 -0.00039 0.00135 0.000001000.00000 153 D79 -0.00704 -0.02782 0.000001000.00000 154 D80 0.02626 -0.01538 0.000001000.00000 155 D81 0.00656 0.02853 0.000001000.00000 156 D82 -0.00009 -0.00064 0.000001000.00000 157 D83 0.03322 0.01180 0.000001000.00000 158 D84 -0.02663 0.02544 0.000001000.00000 159 D85 -0.03327 -0.00373 0.000001000.00000 160 D86 0.00003 0.00871 0.000001000.00000 RFO step: Lambda0=2.201440929D-09 Lambda=-1.30833308D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00366151 RMS(Int)= 0.00000440 Iteration 2 RMS(Cart)= 0.00000578 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63777 -0.00004 0.00000 -0.00029 -0.00029 2.63747 R2 2.79893 0.00005 0.00000 0.00023 0.00023 2.79916 R3 2.25096 0.00001 0.00000 -0.00001 -0.00001 2.25095 R4 2.63646 0.00007 0.00000 0.00023 0.00023 2.63669 R5 2.80001 0.00000 0.00000 -0.00002 -0.00002 2.79999 R6 2.25098 -0.00001 0.00000 0.00000 0.00000 2.25098 R7 2.59459 0.00010 0.00000 0.00025 0.00025 2.59484 R8 2.00939 0.00002 0.00000 0.00006 0.00006 2.00945 R9 4.26604 0.00005 0.00000 0.00255 0.00255 4.26859 R10 2.00927 0.00001 0.00000 0.00008 0.00008 2.00935 R11 4.27808 -0.00008 0.00000 -0.00275 -0.00275 4.27533 R12 2.58884 -0.00003 0.00000 0.00003 0.00003 2.58887 R13 2.64104 0.00001 0.00000 0.00021 0.00021 2.64126 R14 2.02794 0.00000 0.00000 0.00002 0.00002 2.02796 R15 2.02952 -0.00001 0.00000 0.00000 0.00000 2.02952 R16 2.86996 0.00000 0.00000 0.00007 0.00007 2.87003 R17 2.58943 -0.00011 0.00000 -0.00071 -0.00071 2.58872 R18 2.02955 0.00000 0.00000 -0.00002 -0.00002 2.02953 R19 2.87037 0.00002 0.00000 -0.00014 -0.00013 2.87024 R20 2.02797 -0.00001 0.00000 -0.00002 -0.00002 2.02795 R21 2.03898 0.00000 0.00000 -0.00002 -0.00002 2.03897 R22 2.04994 0.00001 0.00000 0.00004 0.00004 2.04998 R23 2.94621 -0.00012 0.00000 -0.00077 -0.00077 2.94544 R24 2.03889 0.00002 0.00000 0.00016 0.00016 2.03905 R25 2.04989 0.00001 0.00000 0.00005 0.00005 2.04995 A1 1.86163 0.00002 0.00000 0.00002 0.00002 1.86165 A2 2.13284 -0.00002 0.00000 0.00000 0.00000 2.13283 A3 2.28854 0.00000 0.00000 -0.00001 -0.00001 2.28853 A4 1.92328 0.00000 0.00000 -0.00003 -0.00003 1.92325 A5 1.86168 0.00002 0.00000 0.00028 0.00028 1.86196 A6 2.13365 -0.00004 0.00000 -0.00047 -0.00047 2.13318 A7 2.28767 0.00003 0.00000 0.00020 0.00020 2.28787 A8 1.88489 -0.00002 0.00000 -0.00025 -0.00025 1.88464 A9 2.08901 0.00001 0.00000 0.00042 0.00042 2.08944 A10 1.68089 0.00001 0.00000 0.00139 0.00140 1.68229 A11 2.20921 0.00001 0.00000 0.00015 0.00015 2.20936 A12 1.87572 -0.00003 0.00000 -0.00014 -0.00015 1.87557 A13 1.58069 0.00001 0.00000 -0.00161 -0.00161 1.57907 A14 1.88532 -0.00001 0.00000 0.00010 0.00009 1.88542 A15 2.09022 0.00000 0.00000 -0.00037 -0.00037 2.08985 A16 1.68178 0.00000 0.00000 -0.00185 -0.00184 1.67994 A17 2.21000 0.00000 0.00000 -0.00043 -0.00043 2.20958 A18 1.87355 0.00000 0.00000 0.00005 0.00004 1.87359 A19 1.57728 0.00002 0.00000 0.00286 0.00286 1.58014 A20 2.07689 0.00000 0.00000 -0.00005 -0.00005 2.07684 A21 2.09596 -0.00001 0.00000 -0.00024 -0.00024 2.09572 A22 2.08345 0.00002 0.00000 0.00004 0.00004 2.08349 A23 1.64373 -0.00002 0.00000 -0.00074 -0.00074 1.64299 A24 1.71426 -0.00003 0.00000 -0.00032 -0.00031 1.71395 A25 1.71946 0.00005 0.00000 0.00110 0.00110 1.72056 A26 2.09549 0.00001 0.00000 0.00024 0.00024 2.09573 A27 2.08774 -0.00002 0.00000 0.00012 0.00012 2.08786 A28 2.02455 0.00000 0.00000 -0.00036 -0.00036 2.02420 A29 1.64496 -0.00003 0.00000 0.00019 0.00019 1.64515 A30 1.71337 0.00000 0.00000 0.00014 0.00015 1.71352 A31 1.72225 0.00003 0.00000 -0.00073 -0.00074 1.72151 A32 2.09535 0.00000 0.00000 0.00010 0.00010 2.09545 A33 2.08701 0.00000 0.00000 -0.00009 -0.00009 2.08691 A34 2.02415 0.00000 0.00000 0.00015 0.00015 2.02430 A35 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 A36 2.08348 0.00001 0.00000 0.00010 0.00010 2.08358 A37 2.09588 -0.00001 0.00000 0.00005 0.00005 2.09593 A38 1.94437 0.00000 0.00000 0.00016 0.00016 1.94453 A39 1.84977 0.00001 0.00000 0.00006 0.00006 1.84983 A40 1.96493 0.00000 0.00000 0.00018 0.00018 1.96510 A41 1.85433 0.00001 0.00000 0.00019 0.00019 1.85452 A42 1.94960 -0.00002 0.00000 -0.00056 -0.00056 1.94904 A43 1.89384 -0.00001 0.00000 0.00001 0.00001 1.89385 A44 1.96506 0.00002 0.00000 0.00003 0.00003 1.96509 A45 1.94473 0.00000 0.00000 -0.00047 -0.00047 1.94426 A46 1.84948 0.00001 0.00000 0.00036 0.00036 1.84984 A47 1.94915 -0.00002 0.00000 -0.00002 -0.00003 1.94913 A48 1.89414 -0.00003 0.00000 -0.00031 -0.00031 1.89383 A49 1.85427 0.00002 0.00000 0.00047 0.00047 1.85474 D1 -0.11696 0.00002 0.00000 0.00013 0.00014 -0.11683 D2 3.04275 0.00000 0.00000 -0.00024 -0.00024 3.04252 D3 0.06896 0.00000 0.00000 0.00135 0.00135 0.07032 D4 2.77984 -0.00002 0.00000 -0.00019 -0.00019 2.77965 D5 -1.86125 0.00000 0.00000 0.00200 0.00200 -1.85925 D6 -3.09299 0.00002 0.00000 0.00177 0.00177 -3.09122 D7 -0.38211 0.00000 0.00000 0.00023 0.00023 -0.38189 D8 1.25998 0.00002 0.00000 0.00242 0.00242 1.26241 D9 0.11814 -0.00002 0.00000 -0.00142 -0.00142 0.11672 D10 -3.04176 -0.00001 0.00000 -0.00101 -0.00101 -3.04277 D11 -0.07228 0.00002 0.00000 0.00229 0.00229 -0.06999 D12 -2.77801 0.00001 0.00000 0.00162 0.00162 -2.77640 D13 1.85982 -0.00001 0.00000 0.00262 0.00261 1.86243 D14 3.08985 0.00001 0.00000 0.00183 0.00183 3.09168 D15 0.38411 -0.00001 0.00000 0.00116 0.00116 0.38528 D16 -1.26123 -0.00003 0.00000 0.00216 0.00216 -1.25908 D17 0.00199 -0.00001 0.00000 -0.00220 -0.00220 -0.00021 D18 -2.67103 0.00001 0.00000 -0.00055 -0.00055 -2.67158 D19 1.79833 -0.00001 0.00000 -0.00422 -0.00421 1.79412 D20 2.66929 0.00000 0.00000 -0.00139 -0.00139 2.66789 D21 -0.00373 0.00002 0.00000 0.00026 0.00026 -0.00348 D22 -1.81755 0.00000 0.00000 -0.00341 -0.00341 -1.82096 D23 -1.79406 0.00000 0.00000 -0.00361 -0.00361 -1.79767 D24 1.81610 0.00002 0.00000 -0.00196 -0.00196 1.81414 D25 0.00228 -0.00001 0.00000 -0.00563 -0.00563 -0.00334 D26 -2.95116 0.00001 0.00000 0.00462 0.00462 -2.94654 D27 1.21669 0.00001 0.00000 0.00445 0.00445 1.22115 D28 -0.84283 0.00000 0.00000 0.00444 0.00444 -0.83839 D29 -1.01138 -0.00002 0.00000 0.00485 0.00485 -1.00654 D30 -3.12672 -0.00001 0.00000 0.00468 0.00468 -3.12204 D31 1.09695 -0.00003 0.00000 0.00467 0.00466 1.10161 D32 1.23825 -0.00001 0.00000 0.00430 0.00430 1.24255 D33 -0.87709 0.00000 0.00000 0.00414 0.00414 -0.87295 D34 -2.93661 -0.00001 0.00000 0.00412 0.00412 -2.93248 D35 2.94732 0.00000 0.00000 0.00457 0.00457 2.95190 D36 -1.22049 0.00000 0.00000 0.00461 0.00461 -1.21588 D37 0.83900 0.00001 0.00000 0.00442 0.00443 0.84342 D38 1.00727 0.00001 0.00000 0.00516 0.00516 1.01243 D39 3.12264 0.00001 0.00000 0.00519 0.00519 3.12783 D40 -1.10106 0.00002 0.00000 0.00501 0.00501 -1.09605 D41 -1.24125 0.00000 0.00000 0.00444 0.00444 -1.23681 D42 0.87412 0.00000 0.00000 0.00448 0.00448 0.87860 D43 2.93361 0.00001 0.00000 0.00430 0.00430 2.93790 D44 -1.17578 -0.00005 0.00000 -0.00107 -0.00107 -1.17685 D45 -2.95604 -0.00001 0.00000 -0.00030 -0.00030 -2.95633 D46 0.60902 0.00000 0.00000 -0.00021 -0.00021 0.60881 D47 1.71728 -0.00004 0.00000 -0.00219 -0.00219 1.71510 D48 -0.06297 0.00000 0.00000 -0.00142 -0.00142 -0.06438 D49 -2.78110 0.00000 0.00000 -0.00133 -0.00133 -2.78243 D50 0.00098 0.00000 0.00000 -0.00108 -0.00108 -0.00010 D51 2.89482 0.00001 0.00000 -0.00043 -0.00043 2.89438 D52 -2.89389 0.00000 0.00000 0.00007 0.00007 -2.89382 D53 -0.00006 0.00000 0.00000 0.00072 0.00072 0.00066 D54 -1.03707 0.00003 0.00000 0.00254 0.00254 -1.03453 D55 -3.04665 0.00001 0.00000 0.00221 0.00220 -3.04445 D56 1.16875 0.00000 0.00000 0.00206 0.00206 1.17081 D57 -2.77860 0.00002 0.00000 0.00273 0.00273 -2.77588 D58 1.49500 0.00000 0.00000 0.00239 0.00239 1.49739 D59 -0.57278 0.00000 0.00000 0.00224 0.00224 -0.57053 D60 0.76980 0.00003 0.00000 0.00267 0.00267 0.77247 D61 -1.23978 0.00001 0.00000 0.00234 0.00234 -1.23745 D62 2.97563 0.00001 0.00000 0.00219 0.00219 2.97782 D63 1.17798 0.00002 0.00000 -0.00058 -0.00058 1.17740 D64 -1.71406 0.00001 0.00000 -0.00123 -0.00124 -1.71530 D65 2.95791 0.00001 0.00000 -0.00027 -0.00027 2.95763 D66 0.06587 0.00000 0.00000 -0.00093 -0.00093 0.06494 D67 -0.61066 0.00001 0.00000 0.00018 0.00018 -0.61048 D68 2.78049 0.00000 0.00000 -0.00048 -0.00047 2.78001 D69 -1.17024 0.00001 0.00000 0.00220 0.00220 -1.16804 D70 1.03539 0.00000 0.00000 0.00181 0.00181 1.03719 D71 3.04492 0.00003 0.00000 0.00233 0.00233 3.04724 D72 0.57423 -0.00001 0.00000 0.00196 0.00196 0.57619 D73 2.77986 -0.00002 0.00000 0.00157 0.00157 2.78142 D74 -1.49380 0.00001 0.00000 0.00209 0.00209 -1.49171 D75 -2.97748 0.00000 0.00000 0.00238 0.00238 -2.97509 D76 -0.77185 -0.00002 0.00000 0.00199 0.00199 -0.76986 D77 1.23768 0.00001 0.00000 0.00251 0.00251 1.24019 D78 -0.00074 0.00001 0.00000 -0.00281 -0.00281 -0.00355 D79 -2.20399 0.00001 0.00000 -0.00218 -0.00218 -2.20617 D80 2.04091 0.00002 0.00000 -0.00254 -0.00254 2.03837 D81 2.20227 0.00000 0.00000 -0.00290 -0.00291 2.19937 D82 -0.00098 0.00000 0.00000 -0.00227 -0.00227 -0.00325 D83 -2.03926 0.00001 0.00000 -0.00264 -0.00264 -2.04189 D84 -2.04249 0.00000 0.00000 -0.00299 -0.00299 -2.04548 D85 2.03744 0.00000 0.00000 -0.00236 -0.00236 2.03508 D86 -0.00083 0.00001 0.00000 -0.00273 -0.00273 -0.00356 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.014948 0.001800 NO RMS Displacement 0.003662 0.001200 NO Predicted change in Energy=-6.533899D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.585476 -1.135463 -0.322870 2 8 0 2.120735 0.008538 0.271028 3 6 0 1.565754 1.153293 -0.301970 4 6 0 0.493539 0.694461 -1.215884 5 6 0 0.505610 -0.678562 -1.227984 6 1 0 0.159012 1.332269 -1.998201 7 1 0 0.179561 -1.308456 -2.020160 8 8 0 1.942251 2.248814 -0.024537 9 8 0 1.981427 -2.228928 -0.065192 10 6 0 -2.164014 -0.720066 -0.667794 11 6 0 -1.213148 -1.379745 0.065348 12 6 0 -1.237645 1.345700 0.080747 13 6 0 -2.176547 0.677548 -0.659949 14 1 0 -2.733121 -1.247442 -1.409172 15 1 0 -1.076302 -2.437755 -0.058376 16 1 0 -1.120720 2.407502 -0.030317 17 1 0 -2.755553 1.202999 -1.394998 18 6 0 -0.750840 -0.799640 1.390628 19 1 0 0.213805 -1.189598 1.676251 20 1 0 -1.455006 -1.156270 2.134778 21 6 0 -0.767514 0.758899 1.400440 22 1 0 0.187668 1.165854 1.694203 23 1 0 -1.481695 1.090951 2.146394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395691 0.000000 3 C 2.288936 1.395275 0.000000 4 C 2.310502 2.308498 1.481692 0.000000 5 C 1.481249 2.308196 2.310216 1.373129 0.000000 6 H 3.306241 3.278722 2.210917 1.063356 2.181010 7 H 2.210728 3.279050 3.306647 2.181082 1.063305 8 O 3.416082 2.266727 1.191170 2.435999 3.475882 9 O 1.191152 2.266871 3.415885 3.476220 2.435930 10 C 3.788166 4.446495 4.189806 3.060045 2.728082 11 C 2.835963 3.617237 3.778029 2.976015 2.262409 12 C 3.780091 3.619796 2.835937 2.258841 2.974786 13 C 4.189684 4.447576 3.789367 2.727400 3.058704 14 H 4.454534 5.287767 5.046757 3.770900 3.293302 15 H 2.975061 4.039047 4.464910 3.689851 2.639164 16 H 4.467850 4.043867 2.977244 2.635510 3.688244 17 H 5.046028 5.289666 4.457677 3.293523 3.768734 18 C 2.916715 3.186314 3.470655 3.251880 2.906967 19 H 2.425056 2.654536 3.351158 3.463001 2.963256 20 H 3.909604 4.197173 4.516283 4.295227 3.921784 21 C 3.477782 3.190705 2.915114 2.905093 3.255112 22 H 3.364299 2.664874 2.425693 2.963845 3.470178 23 H 4.523463 4.203108 3.909644 3.919652 4.297323 6 7 8 9 10 6 H 0.000000 7 H 2.640896 0.000000 8 O 2.813422 4.443395 0.000000 9 O 4.442955 2.813519 4.478098 0.000000 10 C 3.373205 2.769015 5.107782 4.452469 0.000000 11 C 3.673701 2.508798 4.809476 3.308090 1.369971 12 C 2.504567 3.669718 3.307331 4.812659 2.384504 13 C 2.770274 3.368328 4.453889 5.107847 1.397692 14 H 3.919988 2.976701 6.000011 4.999656 1.073150 15 H 4.416107 2.588649 5.574651 3.064860 2.122489 16 H 2.581939 4.411185 3.067084 5.578621 3.358053 17 H 2.979137 3.913200 5.004124 5.998791 2.139375 18 C 4.105731 3.571837 4.306797 3.409921 2.498098 19 H 4.456951 3.698480 4.207479 2.690227 3.371799 20 H 5.087180 4.467492 5.272437 4.218950 2.923590 21 C 3.569029 4.107483 3.404884 4.316465 2.900886 22 H 3.696263 4.463045 2.684293 4.223457 3.829638 23 H 4.464059 5.086954 4.216277 5.282606 3.415405 11 12 13 14 15 11 C 0.000000 12 C 2.725599 0.000000 13 C 2.384670 1.369889 0.000000 14 H 2.121799 3.343755 2.139322 0.000000 15 H 1.073973 3.789448 3.358205 2.446741 0.000000 16 H 3.789583 1.073979 2.122251 4.226073 4.845542 17 H 3.343979 2.121847 1.073146 2.450585 4.226291 18 C 1.518755 2.560322 2.901654 3.459602 2.211099 19 H 2.160406 3.328675 3.828557 4.267031 2.496238 20 H 2.095466 3.244402 3.419651 3.768484 2.568179 21 C 2.560246 1.518864 2.497439 3.972775 3.527335 22 H 3.330995 2.160347 3.371941 4.897544 4.201803 23 H 3.241482 2.095556 2.920494 4.435786 4.180564 16 17 18 19 20 16 H 0.000000 17 H 2.446602 0.000000 18 C 3.527273 3.973557 0.000000 19 H 4.199102 4.896343 1.078976 0.000000 20 H 4.183283 4.440371 1.084801 1.730979 0.000000 21 C 2.211270 3.458902 1.558659 2.199022 2.163278 22 H 2.495503 4.266977 2.199118 2.355666 2.878323 23 H 2.569374 3.765200 2.163253 2.880392 2.247409 21 22 23 21 C 0.000000 22 H 1.079018 0.000000 23 H 1.084785 1.731144 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439636 1.143304 -0.205080 2 8 0 -1.967413 -0.002345 0.392325 3 6 0 -1.435800 -1.145628 -0.205240 4 6 0 -0.384528 -0.685898 -1.142730 5 6 0 -0.387058 0.687229 -1.142190 6 1 0 -0.075111 -1.318821 -1.939220 7 1 0 -0.077276 1.322073 -1.936938 8 8 0 -1.812781 -2.241005 0.072104 9 8 0 -1.820873 2.237086 0.072667 10 6 0 2.296502 0.705076 -0.651662 11 6 0 1.369845 1.364596 0.111988 12 6 0 1.375177 -1.360980 0.102285 13 6 0 2.299206 -0.692605 -0.656689 14 1 0 2.849843 1.235258 -1.402908 15 1 0 1.237414 2.424619 0.001383 16 1 0 1.247778 -2.420883 -0.015206 17 1 0 2.855052 -1.215308 -1.411314 18 6 0 0.938120 0.775601 1.443647 19 1 0 -0.015922 1.169612 1.757888 20 1 0 1.664002 1.120508 2.172296 21 6 0 0.943860 -0.783040 1.439035 22 1 0 -0.006228 -1.186030 1.754015 23 1 0 1.674858 -1.126856 2.163045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023672 0.9009855 0.6866421 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3160851186 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001612 -0.000013 -0.001975 Ang= -0.29 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603590535 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084805 0.000037824 0.000012538 2 8 -0.000049479 -0.000063841 0.000006861 3 6 -0.000013081 0.000074313 -0.000059504 4 6 0.000108517 -0.000023331 -0.000046790 5 6 -0.000060216 -0.000029687 0.000049795 6 1 -0.000007249 -0.000014753 0.000019788 7 1 -0.000017260 -0.000010200 0.000017612 8 8 -0.000003730 0.000024820 -0.000004284 9 8 -0.000024703 -0.000034143 -0.000014154 10 6 0.000004072 0.000058464 -0.000033632 11 6 0.000079013 0.000028347 -0.000058810 12 6 0.000067824 0.000097915 0.000173873 13 6 -0.000137018 -0.000143460 -0.000091685 14 1 -0.000022332 0.000000958 0.000017427 15 1 -0.000018668 0.000000856 -0.000021743 16 1 -0.000012278 0.000003792 0.000017083 17 1 0.000017255 -0.000016412 -0.000028880 18 6 -0.000017773 -0.000074115 0.000034611 19 1 -0.000017213 -0.000001370 0.000009006 20 1 0.000022093 -0.000020655 -0.000012825 21 6 0.000027237 0.000068439 0.000019153 22 1 -0.000032412 -0.000003477 0.000013657 23 1 0.000022597 0.000039716 -0.000019097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173873 RMS 0.000050901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180538 RMS 0.000024412 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 13 14 15 16 17 18 24 25 26 27 29 30 34 35 37 43 44 45 46 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 --- -0.05319 0.00060 0.00373 0.01046 0.01336 Eigenvalues --- 0.01430 0.01746 0.02008 0.02292 0.02382 Eigenvalues --- 0.02741 0.03098 0.03513 0.03627 0.04410 Eigenvalues --- 0.04662 0.05196 0.05365 0.05489 0.06225 Eigenvalues --- 0.06762 0.07085 0.07183 0.07447 0.08268 Eigenvalues --- 0.08947 0.09383 0.09599 0.10571 0.10894 Eigenvalues --- 0.12164 0.12888 0.14452 0.14648 0.15476 Eigenvalues --- 0.15906 0.20533 0.22097 0.24039 0.24927 Eigenvalues --- 0.24973 0.27671 0.29451 0.29775 0.30826 Eigenvalues --- 0.34884 0.35798 0.35851 0.35864 0.35895 Eigenvalues --- 0.36005 0.36037 0.36249 0.36673 0.37042 Eigenvalues --- 0.37075 0.42074 0.43627 0.45390 0.57715 Eigenvalues --- 0.61309 1.10361 1.118751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 D20 1 0.57221 0.56727 0.15786 -0.15108 0.13738 D18 R17 D67 D49 D7 1 -0.13280 -0.12979 0.12281 -0.12213 0.11832 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07387 -0.00375 -0.00003 -0.05319 2 R2 -0.00094 0.00545 0.00000 0.00060 3 R3 -0.00011 -0.00642 0.00000 0.00373 4 R4 0.07409 -0.00580 -0.00002 0.01046 5 R5 -0.00103 0.00627 -0.00004 0.01336 6 R6 -0.00011 -0.00619 0.00002 0.01430 7 R7 -0.00256 -0.15108 0.00001 0.01746 8 R8 0.00105 -0.00427 0.00001 0.02008 9 R9 -0.39476 0.57221 -0.00001 0.02292 10 R10 0.00105 -0.00578 -0.00001 0.02382 11 R11 -0.41431 0.56727 -0.00002 0.02741 12 R12 0.01386 -0.10851 -0.00002 0.03098 13 R13 -0.24275 0.15786 -0.00002 0.03513 14 R14 -0.00011 0.00211 -0.00002 0.03627 15 R15 0.00035 -0.00081 0.00000 0.04410 16 R16 -0.02423 -0.00915 0.00001 0.04662 17 R17 0.01460 -0.12979 -0.00002 0.05196 18 R18 0.00035 -0.00145 -0.00001 0.05365 19 R19 -0.02381 -0.00211 0.00002 0.05489 20 R20 -0.00011 0.00176 -0.00002 0.06225 21 R21 0.00025 0.00134 -0.00004 0.06762 22 R22 -0.00020 0.00005 -0.00004 0.07085 23 R23 -0.08605 0.01802 0.00002 0.07183 24 R24 0.00025 0.00039 -0.00001 0.07447 25 R25 -0.00020 -0.00028 -0.00003 0.08268 26 A1 -0.07490 -0.00631 -0.00004 0.08947 27 A2 0.06437 0.00164 -0.00001 0.09383 28 A3 0.00854 0.00512 0.00004 0.09599 29 A4 0.04651 -0.02140 -0.00004 0.10571 30 A5 -0.07512 -0.00490 0.00000 0.10894 31 A6 0.06447 0.00159 -0.00001 0.12164 32 A7 0.00864 0.00341 -0.00004 0.12888 33 A8 0.03672 0.01892 0.00003 0.14452 34 A9 -0.14509 0.01316 0.00003 0.14648 35 A10 0.04325 -0.05502 -0.00001 0.15476 36 A11 0.06258 0.02588 0.00002 0.15906 37 A12 0.04131 -0.00769 -0.00002 0.20533 38 A13 -0.00244 -0.06004 0.00012 0.22097 39 A14 0.03640 0.02139 -0.00001 0.24039 40 A15 -0.14270 0.01544 0.00001 0.24927 41 A16 0.04923 -0.05912 0.00003 0.24973 42 A17 0.06109 0.02345 -0.00004 0.27671 43 A18 0.02405 -0.01024 0.00001 0.29451 44 A19 0.00841 -0.05932 -0.00001 0.29775 45 A20 0.05500 0.01492 0.00001 0.30826 46 A21 -0.00846 0.00793 -0.00011 0.34884 47 A22 -0.04904 -0.02356 0.00000 0.35798 48 A23 0.02430 -0.04245 -0.00002 0.35851 49 A24 0.03125 -0.02230 -0.00001 0.35864 50 A25 0.02881 -0.05441 -0.00001 0.35895 51 A26 0.06842 0.01256 0.00001 0.36005 52 A27 -0.13030 0.02589 -0.00001 0.36037 53 A28 0.02690 0.01051 -0.00005 0.36249 54 A29 0.01599 -0.04371 -0.00009 0.36673 55 A30 0.04785 -0.01871 -0.00003 0.37042 56 A31 0.02146 -0.05899 -0.00002 0.37075 57 A32 0.06866 0.00836 0.00015 0.42074 58 A33 -0.13152 0.02880 0.00000 0.43627 59 A34 0.02737 0.01303 0.00006 0.45390 60 A35 0.05573 0.01789 -0.00005 0.57715 61 A36 -0.04917 -0.01741 0.00003 0.61309 62 A37 -0.00911 0.00749 0.00000 1.10361 63 A38 0.01864 0.00735 0.00003 1.11875 64 A39 0.01481 -0.02070 0.000001000.00000 65 A40 0.02361 0.01761 0.000001000.00000 66 A41 -0.00097 0.00196 0.000001000.00000 67 A42 -0.04571 0.00430 0.000001000.00000 68 A43 -0.00930 -0.01365 0.000001000.00000 69 A44 0.02405 0.02125 0.000001000.00000 70 A45 0.01789 0.00976 0.000001000.00000 71 A46 0.01529 -0.01626 0.000001000.00000 72 A47 -0.04539 0.00228 0.000001000.00000 73 A48 -0.00986 -0.01766 0.000001000.00000 74 A49 -0.00091 -0.00291 0.000001000.00000 75 D1 -0.22584 0.06047 0.000001000.00000 76 D2 -0.12154 0.03640 0.000001000.00000 77 D3 0.13355 -0.03848 0.000001000.00000 78 D4 0.06310 0.09134 0.000001000.00000 79 D5 0.07978 -0.00957 0.000001000.00000 80 D6 0.01705 -0.01150 0.000001000.00000 81 D7 -0.05341 0.11832 0.000001000.00000 82 D8 -0.03672 0.01741 0.000001000.00000 83 D9 0.22604 -0.05691 0.000001000.00000 84 D10 0.12110 -0.05163 0.000001000.00000 85 D11 -0.13412 0.02876 0.000001000.00000 86 D12 -0.06392 -0.09603 0.000001000.00000 87 D13 -0.06381 0.00363 0.000001000.00000 88 D14 -0.01699 0.02288 0.000001000.00000 89 D15 0.05321 -0.10191 0.000001000.00000 90 D16 0.05333 -0.00225 0.000001000.00000 91 D17 0.00031 0.00584 0.000001000.00000 92 D18 0.14242 -0.13280 0.000001000.00000 93 D19 0.07968 -0.05627 0.000001000.00000 94 D20 -0.14328 0.13738 0.000001000.00000 95 D21 -0.00117 -0.00127 0.000001000.00000 96 D22 -0.06390 0.07527 0.000001000.00000 97 D23 -0.07966 0.06328 0.000001000.00000 98 D24 0.06245 -0.07536 0.000001000.00000 99 D25 -0.00029 0.00117 0.000001000.00000 100 D26 0.01271 -0.00381 0.000001000.00000 101 D27 -0.06942 0.00019 0.000001000.00000 102 D28 -0.11500 0.00564 0.000001000.00000 103 D29 0.07866 -0.00626 0.000001000.00000 104 D30 -0.00347 -0.00226 0.000001000.00000 105 D31 -0.04905 0.00320 0.000001000.00000 106 D32 0.15622 -0.00497 0.000001000.00000 107 D33 0.07409 -0.00097 0.000001000.00000 108 D34 0.02851 0.00449 0.000001000.00000 109 D35 -0.01352 -0.00267 0.000001000.00000 110 D36 0.06713 -0.00264 0.000001000.00000 111 D37 0.10986 -0.01047 0.000001000.00000 112 D38 -0.07693 -0.00091 0.000001000.00000 113 D39 0.00372 -0.00088 0.000001000.00000 114 D40 0.04645 -0.00871 0.000001000.00000 115 D41 -0.15271 0.00071 0.000001000.00000 116 D42 -0.07206 0.00073 0.000001000.00000 117 D43 -0.02933 -0.00710 0.000001000.00000 118 D44 0.06119 -0.03179 0.000001000.00000 119 D45 -0.00365 0.01767 0.000001000.00000 120 D46 0.08353 -0.11555 0.000001000.00000 121 D47 0.04294 -0.03837 0.000001000.00000 122 D48 -0.02190 0.01108 0.000001000.00000 123 D49 0.06529 -0.12213 0.000001000.00000 124 D50 0.00071 -0.00293 0.000001000.00000 125 D51 -0.01200 0.03398 0.000001000.00000 126 D52 0.01308 -0.00092 0.000001000.00000 127 D53 0.00036 0.03599 0.000001000.00000 128 D54 -0.02313 0.00624 0.000001000.00000 129 D55 -0.03972 0.01199 0.000001000.00000 130 D56 -0.05076 0.03189 0.000001000.00000 131 D57 -0.03641 0.08253 0.000001000.00000 132 D58 -0.05300 0.08829 0.000001000.00000 133 D59 -0.06403 0.10818 0.000001000.00000 134 D60 0.03548 -0.04569 0.000001000.00000 135 D61 0.01888 -0.03993 0.000001000.00000 136 D62 0.00785 -0.02003 0.000001000.00000 137 D63 -0.07592 0.03363 0.000001000.00000 138 D64 -0.05742 0.00004 0.000001000.00000 139 D65 0.00358 -0.01319 0.000001000.00000 140 D66 0.02208 -0.04679 0.000001000.00000 141 D67 -0.08404 0.12281 0.000001000.00000 142 D68 -0.06553 0.08922 0.000001000.00000 143 D69 0.06567 -0.03378 0.000001000.00000 144 D70 0.03821 -0.00602 0.000001000.00000 145 D71 0.05477 -0.01381 0.000001000.00000 146 D72 0.06408 -0.11349 0.000001000.00000 147 D73 0.03663 -0.08574 0.000001000.00000 148 D74 0.05319 -0.09353 0.000001000.00000 149 D75 -0.00818 0.01582 0.000001000.00000 150 D76 -0.03564 0.04358 0.000001000.00000 151 D77 -0.01908 0.03578 0.000001000.00000 152 D78 -0.00041 0.00404 0.000001000.00000 153 D79 -0.00703 -0.02785 0.000001000.00000 154 D80 0.02627 -0.01476 0.000001000.00000 155 D81 0.00660 0.03143 0.000001000.00000 156 D82 -0.00002 -0.00047 0.000001000.00000 157 D83 0.03328 0.01263 0.000001000.00000 158 D84 -0.02660 0.02791 0.000001000.00000 159 D85 -0.03322 -0.00399 0.000001000.00000 160 D86 0.00008 0.00910 0.000001000.00000 RFO step: Lambda0=1.732669858D-08 Lambda=-6.66239447D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075777 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63747 -0.00002 0.00000 -0.00002 -0.00002 2.63746 R2 2.79916 0.00000 0.00000 0.00004 0.00004 2.79919 R3 2.25095 0.00002 0.00000 0.00001 0.00001 2.25096 R4 2.63669 0.00006 0.00000 0.00008 0.00008 2.63677 R5 2.79999 -0.00004 0.00000 -0.00012 -0.00012 2.79988 R6 2.25098 0.00002 0.00000 0.00000 0.00000 2.25099 R7 2.59484 0.00002 0.00000 -0.00007 -0.00007 2.59477 R8 2.00945 -0.00002 0.00000 -0.00006 -0.00006 2.00940 R9 4.26859 0.00007 0.00000 0.00100 0.00100 4.26959 R10 2.00935 0.00000 0.00000 -0.00002 -0.00002 2.00934 R11 4.27533 -0.00005 0.00000 -0.00010 -0.00010 4.27523 R12 2.58887 0.00002 0.00000 -0.00006 -0.00006 2.58881 R13 2.64126 -0.00008 0.00000 -0.00016 -0.00016 2.64109 R14 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R15 2.02952 0.00000 0.00000 0.00000 0.00000 2.02951 R16 2.87003 0.00004 0.00000 0.00010 0.00010 2.87013 R17 2.58872 0.00018 0.00000 0.00039 0.00039 2.58911 R18 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R19 2.87024 0.00000 0.00000 0.00001 0.00001 2.87025 R20 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R21 2.03897 -0.00001 0.00000 -0.00001 -0.00001 2.03895 R22 2.04998 -0.00002 0.00000 -0.00005 -0.00005 2.04993 R23 2.94544 0.00010 0.00000 0.00041 0.00041 2.94585 R24 2.03905 -0.00003 0.00000 -0.00006 -0.00006 2.03899 R25 2.04995 -0.00002 0.00000 -0.00004 -0.00004 2.04990 A1 1.86165 -0.00001 0.00000 -0.00003 -0.00003 1.86162 A2 2.13283 0.00005 0.00000 0.00014 0.00014 2.13297 A3 2.28853 -0.00004 0.00000 -0.00011 -0.00011 2.28843 A4 1.92325 0.00002 0.00000 0.00005 0.00005 1.92330 A5 1.86196 -0.00003 0.00000 -0.00014 -0.00014 1.86183 A6 2.13318 0.00003 0.00000 0.00011 0.00011 2.13328 A7 2.28787 0.00000 0.00000 0.00003 0.00003 2.28790 A8 1.88464 0.00003 0.00000 0.00016 0.00016 1.88480 A9 2.08944 -0.00002 0.00000 0.00003 0.00003 2.08947 A10 1.68229 0.00000 0.00000 -0.00041 -0.00041 1.68187 A11 2.20936 -0.00001 0.00000 0.00002 0.00002 2.20938 A12 1.87557 -0.00002 0.00000 -0.00020 -0.00020 1.87537 A13 1.57907 0.00001 0.00000 0.00013 0.00013 1.57921 A14 1.88542 0.00000 0.00000 -0.00008 -0.00008 1.88534 A15 2.08985 0.00000 0.00000 0.00004 0.00004 2.08988 A16 1.67994 0.00002 0.00000 0.00049 0.00049 1.68043 A17 2.20958 0.00000 0.00000 0.00011 0.00011 2.20968 A18 1.87359 0.00002 0.00000 0.00019 0.00019 1.87378 A19 1.58014 -0.00003 0.00000 -0.00071 -0.00071 1.57943 A20 2.07684 0.00001 0.00000 0.00003 0.00003 2.07687 A21 2.09572 0.00000 0.00000 0.00013 0.00013 2.09585 A22 2.08349 -0.00001 0.00000 0.00002 0.00002 2.08350 A23 1.64299 0.00000 0.00000 0.00035 0.00035 1.64334 A24 1.71395 -0.00001 0.00000 0.00007 0.00007 1.71401 A25 1.72056 0.00002 0.00000 0.00005 0.00005 1.72061 A26 2.09573 -0.00002 0.00000 -0.00020 -0.00020 2.09553 A27 2.08786 0.00001 0.00000 -0.00008 -0.00008 2.08778 A28 2.02420 0.00000 0.00000 0.00009 0.00009 2.02428 A29 1.64515 -0.00004 0.00000 -0.00040 -0.00040 1.64475 A30 1.71352 0.00001 0.00000 0.00012 0.00012 1.71364 A31 1.72151 0.00003 0.00000 0.00005 0.00005 1.72156 A32 2.09545 0.00000 0.00000 -0.00001 -0.00001 2.09544 A33 2.08691 0.00001 0.00000 0.00013 0.00013 2.08705 A34 2.02430 -0.00001 0.00000 -0.00002 -0.00002 2.02427 A35 2.07671 -0.00001 0.00000 0.00003 0.00003 2.07674 A36 2.08358 -0.00002 0.00000 -0.00016 -0.00016 2.08342 A37 2.09593 0.00002 0.00000 0.00001 0.00001 2.09594 A38 1.94453 0.00000 0.00000 -0.00001 -0.00001 1.94452 A39 1.84983 -0.00001 0.00000 -0.00006 -0.00006 1.84978 A40 1.96510 0.00000 0.00000 -0.00006 -0.00006 1.96504 A41 1.85452 -0.00001 0.00000 -0.00004 -0.00004 1.85448 A42 1.94904 0.00000 0.00000 -0.00003 -0.00003 1.94901 A43 1.89385 0.00002 0.00000 0.00020 0.00020 1.89405 A44 1.96509 -0.00003 0.00000 -0.00006 -0.00006 1.96502 A45 1.94426 0.00002 0.00000 0.00016 0.00016 1.94442 A46 1.84984 -0.00001 0.00000 -0.00017 -0.00017 1.84967 A47 1.94913 0.00001 0.00000 0.00003 0.00003 1.94916 A48 1.89383 0.00004 0.00000 0.00023 0.00023 1.89406 A49 1.85474 -0.00002 0.00000 -0.00020 -0.00020 1.85454 D1 -0.11683 -0.00002 0.00000 -0.00029 -0.00029 -0.11712 D2 3.04252 0.00000 0.00000 -0.00010 -0.00010 3.04241 D3 0.07032 0.00001 0.00000 0.00010 0.00010 0.07041 D4 2.77965 0.00001 0.00000 0.00026 0.00026 2.77991 D5 -1.85925 -0.00001 0.00000 -0.00028 -0.00027 -1.85952 D6 -3.09122 0.00000 0.00000 -0.00011 -0.00011 -3.09133 D7 -0.38189 0.00000 0.00000 0.00005 0.00005 -0.38184 D8 1.26241 -0.00002 0.00000 -0.00048 -0.00048 1.26192 D9 0.11672 0.00001 0.00000 0.00035 0.00035 0.11707 D10 -3.04277 0.00000 0.00000 0.00033 0.00033 -3.04244 D11 -0.06999 0.00000 0.00000 -0.00029 -0.00029 -0.07028 D12 -2.77640 -0.00001 0.00000 -0.00071 -0.00071 -2.77711 D13 1.86243 -0.00001 0.00000 -0.00063 -0.00063 1.86181 D14 3.09168 0.00001 0.00000 -0.00026 -0.00026 3.09142 D15 0.38528 0.00000 0.00000 -0.00069 -0.00069 0.38459 D16 -1.25908 0.00000 0.00000 -0.00060 -0.00060 -1.25968 D17 -0.00021 -0.00001 0.00000 0.00012 0.00012 -0.00010 D18 -2.67158 0.00000 0.00000 -0.00003 -0.00003 -2.67161 D19 1.79412 0.00002 0.00000 0.00071 0.00071 1.79483 D20 2.66789 0.00000 0.00000 0.00059 0.00059 2.66848 D21 -0.00348 0.00000 0.00000 0.00044 0.00044 -0.00304 D22 -1.82096 0.00002 0.00000 0.00118 0.00118 -1.81978 D23 -1.79767 -0.00001 0.00000 0.00060 0.00060 -1.79707 D24 1.81414 0.00000 0.00000 0.00045 0.00045 1.81460 D25 -0.00334 0.00002 0.00000 0.00120 0.00120 -0.00215 D26 -2.94654 -0.00002 0.00000 -0.00098 -0.00098 -2.94751 D27 1.22115 -0.00002 0.00000 -0.00091 -0.00091 1.22024 D28 -0.83839 -0.00002 0.00000 -0.00092 -0.00092 -0.83931 D29 -1.00654 0.00000 0.00000 -0.00102 -0.00102 -1.00755 D30 -3.12204 0.00001 0.00000 -0.00094 -0.00094 -3.12298 D31 1.10161 0.00001 0.00000 -0.00096 -0.00096 1.10065 D32 1.24255 -0.00001 0.00000 -0.00100 -0.00100 1.24156 D33 -0.87295 0.00000 0.00000 -0.00092 -0.00092 -0.87387 D34 -2.93248 0.00000 0.00000 -0.00094 -0.00094 -2.93342 D35 2.95190 0.00001 0.00000 -0.00091 -0.00091 2.95099 D36 -1.21588 -0.00001 0.00000 -0.00103 -0.00103 -1.21691 D37 0.84342 0.00000 0.00000 -0.00091 -0.00091 0.84251 D38 1.01243 0.00001 0.00000 -0.00105 -0.00105 1.01138 D39 3.12783 -0.00001 0.00000 -0.00118 -0.00118 3.12666 D40 -1.09605 -0.00001 0.00000 -0.00106 -0.00106 -1.09710 D41 -1.23681 0.00001 0.00000 -0.00093 -0.00093 -1.23774 D42 0.87860 -0.00001 0.00000 -0.00105 -0.00105 0.87754 D43 2.93790 0.00000 0.00000 -0.00093 -0.00093 2.93697 D44 -1.17685 -0.00002 0.00000 0.00019 0.00019 -1.17667 D45 -2.95633 0.00000 0.00000 -0.00007 -0.00007 -2.95640 D46 0.60881 0.00001 0.00000 0.00044 0.00044 0.60925 D47 1.71510 -0.00001 0.00000 0.00096 0.00096 1.71606 D48 -0.06438 0.00001 0.00000 0.00071 0.00071 -0.06368 D49 -2.78243 0.00002 0.00000 0.00122 0.00122 -2.78121 D50 -0.00010 -0.00001 0.00000 -0.00023 -0.00023 -0.00033 D51 2.89438 -0.00001 0.00000 -0.00075 -0.00075 2.89364 D52 -2.89382 -0.00001 0.00000 -0.00102 -0.00102 -2.89484 D53 0.00066 -0.00002 0.00000 -0.00153 -0.00153 -0.00087 D54 -1.03453 0.00000 0.00000 -0.00028 -0.00028 -1.03482 D55 -3.04445 0.00002 0.00000 -0.00020 -0.00020 -3.04465 D56 1.17081 0.00000 0.00000 -0.00037 -0.00037 1.17044 D57 -2.77588 -0.00002 0.00000 -0.00071 -0.00071 -2.77659 D58 1.49739 0.00000 0.00000 -0.00063 -0.00063 1.49676 D59 -0.57053 -0.00002 0.00000 -0.00080 -0.00080 -0.57133 D60 0.77247 0.00000 0.00000 -0.00016 -0.00016 0.77232 D61 -1.23745 0.00002 0.00000 -0.00007 -0.00007 -1.23752 D62 2.97782 0.00000 0.00000 -0.00024 -0.00024 2.97757 D63 1.17740 0.00000 0.00000 0.00022 0.00022 1.17762 D64 -1.71530 0.00001 0.00000 0.00077 0.00077 -1.71453 D65 2.95763 -0.00001 0.00000 0.00012 0.00012 2.95775 D66 0.06494 0.00000 0.00000 0.00066 0.00066 0.06560 D67 -0.61048 -0.00001 0.00000 0.00038 0.00038 -0.61010 D68 2.78001 0.00000 0.00000 0.00092 0.00092 2.78093 D69 -1.16804 0.00002 0.00000 -0.00038 -0.00038 -1.16843 D70 1.03719 0.00002 0.00000 -0.00026 -0.00026 1.03693 D71 3.04724 0.00000 0.00000 -0.00051 -0.00051 3.04673 D72 0.57619 -0.00001 0.00000 -0.00079 -0.00079 0.57539 D73 2.78142 -0.00001 0.00000 -0.00067 -0.00067 2.78075 D74 -1.49171 -0.00003 0.00000 -0.00092 -0.00092 -1.49264 D75 -2.97509 -0.00001 0.00000 -0.00054 -0.00054 -2.97563 D76 -0.76986 0.00000 0.00000 -0.00042 -0.00042 -0.77028 D77 1.24019 -0.00002 0.00000 -0.00067 -0.00067 1.23952 D78 -0.00355 0.00000 0.00000 0.00088 0.00088 -0.00267 D79 -2.20617 0.00000 0.00000 0.00070 0.00070 -2.20548 D80 2.03837 -0.00001 0.00000 0.00078 0.00078 2.03915 D81 2.19937 0.00001 0.00000 0.00081 0.00081 2.20017 D82 -0.00325 0.00000 0.00000 0.00062 0.00062 -0.00263 D83 -2.04189 0.00000 0.00000 0.00070 0.00070 -2.04120 D84 -2.04548 0.00001 0.00000 0.00086 0.00086 -2.04462 D85 2.03508 0.00000 0.00000 0.00067 0.00067 2.03575 D86 -0.00356 -0.00001 0.00000 0.00075 0.00075 -0.00281 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003436 0.001800 NO RMS Displacement 0.000758 0.001200 YES Predicted change in Energy=-3.244468D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.585886 -1.134787 -0.322196 2 8 0 2.120738 0.009718 0.271074 3 6 0 1.565736 1.154043 -0.302861 4 6 0 0.493628 0.694296 -1.216341 5 6 0 0.505935 -0.678697 -1.227649 6 1 0 0.158572 1.331588 -1.998811 7 1 0 0.179937 -1.309193 -2.019355 8 8 0 1.942110 2.249842 -0.026355 9 8 0 1.981930 -2.228059 -0.063821 10 6 0 -2.164152 -0.719795 -0.668003 11 6 0 -1.213375 -1.379813 0.064891 12 6 0 -1.237447 1.345698 0.081272 13 6 0 -2.176462 0.677733 -0.659832 14 1 0 -2.733968 -1.246932 -1.409005 15 1 0 -1.076930 -2.437829 -0.059214 16 1 0 -1.120438 2.407526 -0.029473 17 1 0 -2.754935 1.203309 -1.395214 18 6 0 -0.751349 -0.800308 1.390590 19 1 0 0.212954 -1.190856 1.676533 20 1 0 -1.456003 -1.156872 2.134272 21 6 0 -0.767121 0.758457 1.400709 22 1 0 0.188314 1.164824 1.694340 23 1 0 -1.480829 1.091005 2.146860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395681 0.000000 3 C 2.289000 1.395317 0.000000 4 C 2.310425 2.308362 1.481630 0.000000 5 C 1.481269 2.308176 2.310270 1.373095 0.000000 6 H 3.306246 3.278691 2.210854 1.063326 2.180963 7 H 2.210760 3.279070 3.306709 2.181101 1.063296 8 O 3.416157 2.266833 1.191171 2.435958 3.475924 9 O 1.191157 2.266951 3.415988 3.476134 2.435894 10 C 3.788744 4.446834 4.190066 3.060085 2.728416 11 C 2.836500 3.617957 3.778772 2.976129 2.262354 12 C 3.779788 3.619153 2.835863 2.259368 2.975034 13 C 4.189807 4.447331 3.789240 2.727518 3.059014 14 H 4.455880 5.288667 5.047344 3.771321 3.294351 15 H 2.976184 4.040378 4.465937 3.689960 2.639175 16 H 4.467422 4.042900 2.976826 2.636101 3.688562 17 H 5.045869 5.288985 4.456889 3.293062 3.768726 18 C 2.916879 3.187215 3.472196 3.252676 2.907013 19 H 2.425491 2.656375 3.353590 3.464289 2.963514 20 H 3.909963 4.198274 4.517836 4.295869 3.921780 21 C 3.476984 3.190049 2.915623 2.905607 3.254896 22 H 3.362712 2.663497 2.426153 2.964233 3.469505 23 H 4.522734 4.202265 3.909816 3.920074 4.297253 6 7 8 9 10 6 H 0.000000 7 H 2.640948 0.000000 8 O 2.813321 4.443426 0.000000 9 O 4.442962 2.813469 4.478235 0.000000 10 C 3.372576 2.769168 5.108017 4.453077 0.000000 11 C 3.673254 2.508064 4.810385 3.308483 1.369939 12 C 2.505157 3.670157 3.307362 4.812191 2.384629 13 C 2.769977 3.368796 4.453701 5.107943 1.397606 14 H 3.919620 2.977791 6.000404 5.001182 1.073148 15 H 4.415542 2.587603 5.575836 3.066048 2.122338 16 H 2.582983 4.411871 3.066607 5.578040 3.358154 17 H 2.978139 3.913527 5.003123 5.998733 2.139204 18 C 4.106212 3.571272 4.308813 3.409487 2.498059 19 H 4.458008 3.697929 4.210488 2.689591 3.371851 20 H 5.087402 4.466779 5.274579 4.218819 2.923227 21 C 3.569610 4.107180 3.405976 4.315253 2.901119 22 H 3.697033 4.462326 2.685863 4.221356 3.829692 23 H 4.464538 5.086889 4.216904 5.281477 3.416047 11 12 13 14 15 11 C 0.000000 12 C 2.725666 0.000000 13 C 2.384587 1.370096 0.000000 14 H 2.121846 3.343984 2.139254 0.000000 15 H 1.073973 3.789536 3.358041 2.446619 0.000000 16 H 3.789654 1.073981 2.122434 4.226304 4.845642 17 H 3.343776 2.122041 1.073150 2.450370 4.225931 18 C 1.518806 2.560458 2.901686 3.459477 2.211201 19 H 2.160442 3.329058 3.828777 4.267087 2.496309 20 H 2.095449 3.244292 3.419335 3.767773 2.568254 21 C 2.560420 1.518872 2.497716 3.972978 3.527549 22 H 3.330917 2.160439 3.372172 4.897656 4.201773 23 H 3.242078 2.095414 2.920996 4.436269 4.181216 16 17 18 19 20 16 H 0.000000 17 H 2.446828 0.000000 18 C 3.527464 3.973606 0.000000 19 H 4.199613 4.896532 1.078968 0.000000 20 H 4.183220 4.440152 1.084775 1.730924 0.000000 21 C 2.211262 3.459260 1.558878 2.199193 2.163598 22 H 2.495730 4.267263 2.199311 2.355876 2.878817 23 H 2.568956 3.765933 2.163596 2.880451 2.248049 21 22 23 21 C 0.000000 22 H 1.078985 0.000000 23 H 1.084762 1.730971 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439056 1.143887 -0.205148 2 8 0 -1.967331 -0.001364 0.392559 3 6 0 -1.436697 -1.145112 -0.205082 4 6 0 -0.385217 -0.686064 -1.142575 5 6 0 -0.386842 0.687030 -1.142317 6 1 0 -0.075851 -1.319353 -1.938753 7 1 0 -0.076642 1.321594 -1.937114 8 8 0 -1.814453 -2.240234 0.072221 9 8 0 -1.819455 2.237998 0.072466 10 6 0 2.297215 0.702671 -0.652578 11 6 0 1.371243 1.363887 0.110378 12 6 0 1.373954 -1.361770 0.103813 13 6 0 2.298566 -0.694929 -0.656173 14 1 0 2.851643 1.231562 -1.403931 15 1 0 1.240057 2.423936 -0.001441 16 1 0 1.245607 -2.421690 -0.012512 17 1 0 2.853383 -1.218798 -1.410752 18 6 0 0.939444 0.776887 1.442952 19 1 0 -0.013896 1.172506 1.757276 20 1 0 1.666140 1.121708 2.170789 21 6 0 0.943019 -0.781984 1.439894 22 1 0 -0.007624 -1.183360 1.755148 23 1 0 1.673323 -1.126319 2.164323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022762 0.9008853 0.6865799 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2861315724 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000292 -0.000034 0.000337 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603590899 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023155 0.000034823 0.000031931 2 8 0.000002723 -0.000056309 0.000015219 3 6 -0.000029283 0.000040275 -0.000048414 4 6 0.000074533 -0.000016792 -0.000052828 5 6 -0.000057198 -0.000026439 0.000034057 6 1 -0.000017678 -0.000000333 0.000006951 7 1 0.000000618 -0.000000161 -0.000000208 8 8 0.000003040 0.000001823 0.000006149 9 8 -0.000003172 -0.000009767 -0.000006785 10 6 -0.000035026 0.000006332 -0.000014082 11 6 0.000056175 0.000000472 0.000000554 12 6 -0.000064473 -0.000007534 0.000031193 13 6 0.000044185 0.000030228 0.000011322 14 1 0.000025005 0.000000185 -0.000018829 15 1 -0.000005633 -0.000003538 -0.000000374 16 1 -0.000001727 -0.000001380 -0.000001187 17 1 -0.000008156 0.000009730 0.000012352 18 6 0.000010933 0.000018072 -0.000004988 19 1 -0.000001513 0.000001352 0.000002613 20 1 0.000000508 0.000003629 0.000002559 21 6 -0.000021826 -0.000015349 -0.000009858 22 1 0.000005505 -0.000008688 -0.000007020 23 1 -0.000000697 -0.000000633 0.000009673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074533 RMS 0.000024385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046816 RMS 0.000009940 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 13 14 15 16 17 18 24 25 26 27 29 30 34 35 37 43 44 45 46 48 49 50 51 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 --- -0.05391 -0.00182 0.00379 0.01109 0.01259 Eigenvalues --- 0.01520 0.01784 0.01970 0.02306 0.02387 Eigenvalues --- 0.02696 0.03102 0.03517 0.03609 0.04403 Eigenvalues --- 0.04637 0.05198 0.05357 0.05462 0.06175 Eigenvalues --- 0.06532 0.06983 0.07177 0.07444 0.08218 Eigenvalues --- 0.08784 0.09338 0.09634 0.10483 0.10901 Eigenvalues --- 0.12186 0.12828 0.14369 0.14628 0.15469 Eigenvalues --- 0.15911 0.20538 0.22180 0.24034 0.24931 Eigenvalues --- 0.24949 0.27704 0.29457 0.29805 0.30843 Eigenvalues --- 0.34917 0.35798 0.35855 0.35866 0.35896 Eigenvalues --- 0.36006 0.36036 0.36253 0.36700 0.37048 Eigenvalues --- 0.37077 0.42321 0.43733 0.45468 0.57612 Eigenvalues --- 0.61314 1.10360 1.118681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 D20 1 0.57705 0.56105 0.15731 -0.14980 0.13997 R17 D18 D67 D72 D49 1 -0.13255 -0.12820 0.12707 -0.12017 -0.11788 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07389 -0.00480 0.00002 -0.05391 2 R2 -0.00093 0.00665 0.00002 -0.00182 3 R3 -0.00011 -0.00634 0.00000 0.00379 4 R4 0.07409 -0.00524 0.00000 0.01109 5 R5 -0.00104 0.00590 0.00002 0.01259 6 R6 -0.00011 -0.00620 0.00001 0.01520 7 R7 -0.00257 -0.14980 0.00002 0.01784 8 R8 0.00105 -0.00396 0.00002 0.01970 9 R9 -0.39476 0.57705 0.00000 0.02306 10 R10 0.00105 -0.00582 -0.00001 0.02387 11 R11 -0.41429 0.56105 0.00001 0.02696 12 R12 0.01386 -0.10876 0.00000 0.03102 13 R13 -0.24276 0.15731 0.00001 0.03517 14 R14 -0.00011 0.00201 0.00000 0.03609 15 R15 0.00035 -0.00070 0.00000 0.04403 16 R16 -0.02426 -0.01031 0.00001 0.04637 17 R17 0.01457 -0.13255 0.00000 0.05198 18 R18 0.00035 -0.00137 -0.00001 0.05357 19 R19 -0.02379 -0.00265 -0.00001 0.05462 20 R20 -0.00011 0.00177 -0.00002 0.06175 21 R21 0.00025 0.00146 0.00003 0.06532 22 R22 -0.00020 0.00019 0.00002 0.06983 23 R23 -0.08606 0.01357 0.00000 0.07177 24 R24 0.00025 0.00063 0.00000 0.07444 25 R25 -0.00020 0.00036 -0.00002 0.08218 26 A1 -0.07491 -0.00596 0.00003 0.08784 27 A2 0.06436 0.00203 0.00000 0.09338 28 A3 0.00853 0.00440 -0.00001 0.09634 29 A4 0.04647 -0.02142 -0.00003 0.10483 30 A5 -0.07516 -0.00469 -0.00001 0.10901 31 A6 0.06449 0.00134 0.00001 0.12186 32 A7 0.00865 0.00344 -0.00002 0.12828 33 A8 0.03675 0.01888 0.00002 0.14369 34 A9 -0.14509 0.01400 0.00001 0.14628 35 A10 0.04322 -0.05550 -0.00001 0.15469 36 A11 0.06259 0.02592 -0.00001 0.15911 37 A12 0.04134 -0.01013 0.00000 0.20538 38 A13 -0.00245 -0.05901 -0.00001 0.22180 39 A14 0.03637 0.02070 -0.00001 0.24034 40 A15 -0.14269 0.01527 0.00000 0.24931 41 A16 0.04923 -0.05500 0.00002 0.24949 42 A17 0.06113 0.02241 0.00001 0.27704 43 A18 0.02402 -0.00842 0.00001 0.29457 44 A19 0.00842 -0.06071 -0.00001 0.29805 45 A20 0.05502 0.01449 0.00000 0.30843 46 A21 -0.00846 0.00763 0.00001 0.34917 47 A22 -0.04906 -0.02210 0.00000 0.35798 48 A23 0.02430 -0.04064 0.00001 0.35855 49 A24 0.03124 -0.02059 0.00000 0.35866 50 A25 0.02881 -0.05474 0.00000 0.35896 51 A26 0.06841 0.01182 0.00000 0.36006 52 A27 -0.13031 0.02516 0.00000 0.36036 53 A28 0.02689 0.01071 0.00001 0.36253 54 A29 0.01600 -0.04606 0.00000 0.36700 55 A30 0.04785 -0.01696 0.00001 0.37048 56 A31 0.02145 -0.06055 0.00000 0.37077 57 A32 0.06870 0.00815 -0.00005 0.42321 58 A33 -0.13153 0.02986 0.00002 0.43733 59 A34 0.02736 0.01306 0.00000 0.45468 60 A35 0.05573 0.01845 -0.00005 0.57612 61 A36 -0.04916 -0.01679 0.00002 0.61314 62 A37 -0.00912 0.00593 0.00000 1.10360 63 A38 0.01862 0.00666 0.00001 1.11868 64 A39 0.01483 -0.02034 0.000001000.00000 65 A40 0.02358 0.01791 0.000001000.00000 66 A41 -0.00097 0.00280 0.000001000.00000 67 A42 -0.04568 0.00455 0.000001000.00000 68 A43 -0.00931 -0.01471 0.000001000.00000 69 A44 0.02409 0.02223 0.000001000.00000 70 A45 0.01789 0.00908 0.000001000.00000 71 A46 0.01526 -0.01501 0.000001000.00000 72 A47 -0.04541 0.00116 0.000001000.00000 73 A48 -0.00987 -0.01872 0.000001000.00000 74 A49 -0.00089 -0.00219 0.000001000.00000 75 D1 -0.22587 0.05897 0.000001000.00000 76 D2 -0.12154 0.03505 0.000001000.00000 77 D3 0.13357 -0.03780 0.000001000.00000 78 D4 0.06313 0.08787 0.000001000.00000 79 D5 0.07980 -0.01229 0.000001000.00000 80 D6 0.01706 -0.01098 0.000001000.00000 81 D7 -0.05338 0.11469 0.000001000.00000 82 D8 -0.03671 0.01453 0.000001000.00000 83 D9 0.22605 -0.05517 0.000001000.00000 84 D10 0.12111 -0.05041 0.000001000.00000 85 D11 -0.13411 0.02750 0.000001000.00000 86 D12 -0.06387 -0.09909 0.000001000.00000 87 D13 -0.06380 -0.00047 0.000001000.00000 88 D14 -0.01699 0.02220 0.000001000.00000 89 D15 0.05325 -0.10439 0.000001000.00000 90 D16 0.05332 -0.00577 0.000001000.00000 91 D17 0.00031 0.00622 0.000001000.00000 92 D18 0.14240 -0.12820 0.000001000.00000 93 D19 0.07969 -0.05080 0.000001000.00000 94 D20 -0.14326 0.13997 0.000001000.00000 95 D21 -0.00117 0.00555 0.000001000.00000 96 D22 -0.06388 0.08295 0.000001000.00000 97 D23 -0.07963 0.06521 0.000001000.00000 98 D24 0.06245 -0.06921 0.000001000.00000 99 D25 -0.00026 0.00819 0.000001000.00000 100 D26 0.01277 -0.00986 0.000001000.00000 101 D27 -0.06937 -0.00546 0.000001000.00000 102 D28 -0.11496 -0.00008 0.000001000.00000 103 D29 0.07871 -0.01310 0.000001000.00000 104 D30 -0.00344 -0.00870 0.000001000.00000 105 D31 -0.04902 -0.00332 0.000001000.00000 106 D32 0.15628 -0.01198 0.000001000.00000 107 D33 0.07414 -0.00759 0.000001000.00000 108 D34 0.02855 -0.00220 0.000001000.00000 109 D35 -0.01348 -0.00802 0.000001000.00000 110 D36 0.06718 -0.00808 0.000001000.00000 111 D37 0.10991 -0.01537 0.000001000.00000 112 D38 -0.07689 -0.00748 0.000001000.00000 113 D39 0.00377 -0.00754 0.000001000.00000 114 D40 0.04650 -0.01483 0.000001000.00000 115 D41 -0.15268 -0.00467 0.000001000.00000 116 D42 -0.07202 -0.00474 0.000001000.00000 117 D43 -0.02930 -0.01203 0.000001000.00000 118 D44 0.06121 -0.03160 0.000001000.00000 119 D45 -0.00363 0.01488 0.000001000.00000 120 D46 0.08349 -0.11480 0.000001000.00000 121 D47 0.04293 -0.03467 0.000001000.00000 122 D48 -0.02192 0.01180 0.000001000.00000 123 D49 0.06521 -0.11788 0.000001000.00000 124 D50 0.00070 -0.00396 0.000001000.00000 125 D51 -0.01199 0.03096 0.000001000.00000 126 D52 0.01312 -0.00516 0.000001000.00000 127 D53 0.00043 0.02976 0.000001000.00000 128 D54 -0.02312 0.00423 0.000001000.00000 129 D55 -0.03972 0.00913 0.000001000.00000 130 D56 -0.05074 0.02991 0.000001000.00000 131 D57 -0.03635 0.07878 0.000001000.00000 132 D58 -0.05295 0.08367 0.000001000.00000 133 D59 -0.06397 0.10445 0.000001000.00000 134 D60 0.03549 -0.04586 0.000001000.00000 135 D61 0.01889 -0.04096 0.000001000.00000 136 D62 0.00786 -0.02018 0.000001000.00000 137 D63 -0.07589 0.03487 0.000001000.00000 138 D64 -0.05740 0.00296 0.000001000.00000 139 D65 0.00357 -0.01136 0.000001000.00000 140 D66 0.02206 -0.04327 0.000001000.00000 141 D67 -0.08405 0.12707 0.000001000.00000 142 D68 -0.06556 0.09516 0.000001000.00000 143 D69 0.06568 -0.03701 0.000001000.00000 144 D70 0.03823 -0.01051 0.000001000.00000 145 D71 0.05479 -0.01708 0.000001000.00000 146 D72 0.06411 -0.12017 0.000001000.00000 147 D73 0.03666 -0.09367 0.000001000.00000 148 D74 0.05322 -0.10024 0.000001000.00000 149 D75 -0.00816 0.01141 0.000001000.00000 150 D76 -0.03561 0.03791 0.000001000.00000 151 D77 -0.01905 0.03134 0.000001000.00000 152 D78 -0.00040 0.01036 0.000001000.00000 153 D79 -0.00704 -0.02052 0.000001000.00000 154 D80 0.02628 -0.00700 0.000001000.00000 155 D81 0.00660 0.03726 0.000001000.00000 156 D82 -0.00004 0.00638 0.000001000.00000 157 D83 0.03327 0.01990 0.000001000.00000 158 D84 -0.02661 0.03426 0.000001000.00000 159 D85 -0.03325 0.00339 0.000001000.00000 160 D86 0.00007 0.01690 0.000001000.00000 RFO step: Lambda0=5.259534645D-09 Lambda=-1.81578248D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09222604 RMS(Int)= 0.00297243 Iteration 2 RMS(Cart)= 0.00394663 RMS(Int)= 0.00081034 Iteration 3 RMS(Cart)= 0.00000435 RMS(Int)= 0.00081033 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63746 -0.00003 0.00000 0.00100 0.00107 2.63852 R2 2.79919 0.00001 0.00000 0.00208 0.00211 2.80131 R3 2.25096 0.00001 0.00000 0.00056 0.00056 2.25152 R4 2.63677 0.00004 0.00000 -0.00058 -0.00056 2.63620 R5 2.79988 -0.00002 0.00000 -0.00223 -0.00230 2.79758 R6 2.25099 0.00000 0.00000 -0.00017 -0.00017 2.25081 R7 2.59477 0.00001 0.00000 0.00309 0.00246 2.59723 R8 2.00940 0.00000 0.00000 0.00088 0.00088 2.01028 R9 4.26959 0.00005 0.00000 -0.03966 -0.03986 4.22972 R10 2.00934 0.00000 0.00000 0.00015 0.00015 2.00949 R11 4.27523 -0.00004 0.00000 -0.02088 -0.02098 4.25425 R12 2.58881 0.00003 0.00000 0.00760 0.00808 2.59689 R13 2.64109 0.00001 0.00000 0.00247 0.00302 2.64411 R14 2.02796 0.00000 0.00000 -0.00018 -0.00018 2.02777 R15 2.02951 0.00000 0.00000 0.00026 0.00026 2.02977 R16 2.87013 0.00000 0.00000 -0.00749 -0.00761 2.86252 R17 2.58911 -0.00005 0.00000 -0.00910 -0.00905 2.58005 R18 2.02953 0.00000 0.00000 0.00030 0.00030 2.02983 R19 2.87025 0.00000 0.00000 0.00170 0.00183 2.87208 R20 2.02796 0.00000 0.00000 0.00015 0.00015 2.02811 R21 2.03895 0.00000 0.00000 0.00192 0.00192 2.04088 R22 2.04993 0.00000 0.00000 0.00118 0.00118 2.05111 R23 2.94585 -0.00002 0.00000 -0.01105 -0.01106 2.93479 R24 2.03899 0.00000 0.00000 -0.00191 -0.00191 2.03707 R25 2.04990 0.00001 0.00000 0.00130 0.00130 2.05121 A1 1.86162 0.00000 0.00000 0.00468 0.00447 1.86609 A2 2.13297 0.00001 0.00000 -0.00352 -0.00343 2.12954 A3 2.28843 -0.00001 0.00000 -0.00109 -0.00098 2.28745 A4 1.92330 0.00000 0.00000 -0.00160 -0.00164 1.92166 A5 1.86183 0.00000 0.00000 -0.00090 -0.00132 1.86050 A6 2.13328 0.00000 0.00000 0.00160 0.00178 2.13507 A7 2.28790 0.00001 0.00000 -0.00080 -0.00057 2.28733 A8 1.88480 0.00000 0.00000 0.00404 0.00408 1.88888 A9 2.08947 0.00000 0.00000 -0.00153 -0.00161 2.08785 A10 1.68187 0.00000 0.00000 -0.02257 -0.02118 1.66070 A11 2.20938 0.00001 0.00000 -0.00144 -0.00119 2.20819 A12 1.87537 -0.00001 0.00000 -0.01094 -0.01435 1.86102 A13 1.57921 0.00000 0.00000 0.02671 0.02823 1.60743 A14 1.88534 0.00000 0.00000 -0.00596 -0.00644 1.87890 A15 2.08988 0.00000 0.00000 -0.00426 -0.00440 2.08548 A16 1.68043 0.00000 0.00000 0.04570 0.04740 1.72783 A17 2.20968 0.00000 0.00000 -0.00227 -0.00186 2.20783 A18 1.87378 0.00001 0.00000 0.01374 0.01017 1.88395 A19 1.57943 -0.00001 0.00000 -0.02657 -0.02518 1.55425 A20 2.07687 -0.00001 0.00000 -0.00322 -0.00375 2.07312 A21 2.09585 0.00000 0.00000 -0.00108 -0.00085 2.09500 A22 2.08350 0.00001 0.00000 0.00122 0.00131 2.08481 A23 1.64334 -0.00001 0.00000 0.00937 0.00882 1.65216 A24 1.71401 -0.00001 0.00000 0.00773 0.00885 1.72287 A25 1.72061 0.00001 0.00000 -0.00357 -0.00455 1.71606 A26 2.09553 0.00000 0.00000 -0.00012 -0.00014 2.09539 A27 2.08778 0.00000 0.00000 -0.00931 -0.00954 2.07824 A28 2.02428 0.00000 0.00000 0.00372 0.00404 2.02832 A29 1.64475 -0.00001 0.00000 -0.01620 -0.01690 1.62786 A30 1.71364 0.00001 0.00000 -0.00016 0.00099 1.71462 A31 1.72156 0.00000 0.00000 0.00471 0.00395 1.72551 A32 2.09544 -0.00001 0.00000 -0.00339 -0.00313 2.09231 A33 2.08705 0.00001 0.00000 0.01084 0.01050 2.09755 A34 2.02427 0.00000 0.00000 -0.00244 -0.00231 2.02197 A35 2.07674 0.00000 0.00000 0.00049 -0.00051 2.07623 A36 2.08342 0.00001 0.00000 0.00837 0.00875 2.09217 A37 2.09594 -0.00001 0.00000 -0.00726 -0.00677 2.08917 A38 1.94452 0.00000 0.00000 -0.00651 -0.00576 1.93876 A39 1.84978 0.00001 0.00000 -0.00116 -0.00054 1.84924 A40 1.96504 0.00000 0.00000 -0.00062 -0.00282 1.96222 A41 1.85448 0.00000 0.00000 0.00618 0.00584 1.86032 A42 1.94901 0.00000 0.00000 0.00710 0.00747 1.95648 A43 1.89405 -0.00001 0.00000 -0.00505 -0.00413 1.88992 A44 1.96502 0.00001 0.00000 0.00410 0.00240 1.96743 A45 1.94442 0.00000 0.00000 -0.00001 0.00061 1.94502 A46 1.84967 0.00000 0.00000 0.00977 0.01019 1.85986 A47 1.94916 -0.00001 0.00000 -0.01100 -0.01091 1.93824 A48 1.89406 0.00000 0.00000 -0.00222 -0.00134 1.89272 A49 1.85454 0.00000 0.00000 0.00024 -0.00006 1.85448 D1 -0.11712 0.00000 0.00000 0.01586 0.01675 -0.10037 D2 3.04241 0.00000 0.00000 0.01183 0.01308 3.05549 D3 0.07041 0.00000 0.00000 -0.04010 -0.04054 0.02987 D4 2.77991 0.00000 0.00000 -0.06630 -0.06612 2.71379 D5 -1.85952 -0.00001 0.00000 -0.07126 -0.06871 -1.92823 D6 -3.09133 0.00000 0.00000 -0.03560 -0.03643 -3.12776 D7 -0.38184 0.00000 0.00000 -0.06180 -0.06201 -0.44384 D8 1.26192 -0.00001 0.00000 -0.06676 -0.06460 1.19732 D9 0.11707 0.00000 0.00000 0.01192 0.01108 0.12815 D10 -3.04244 0.00000 0.00000 0.00734 0.00609 -3.03635 D11 -0.07028 0.00000 0.00000 -0.03785 -0.03747 -0.10775 D12 -2.77711 -0.00001 0.00000 -0.03977 -0.03991 -2.81702 D13 1.86181 -0.00001 0.00000 -0.05746 -0.06014 1.80166 D14 3.09142 0.00001 0.00000 -0.03273 -0.03191 3.05951 D15 0.38459 0.00000 0.00000 -0.03466 -0.03435 0.35024 D16 -1.25968 -0.00001 0.00000 -0.05235 -0.05459 -1.31426 D17 -0.00010 0.00000 0.00000 0.04725 0.04725 0.04715 D18 -2.67161 0.00000 0.00000 0.07650 0.07607 -2.59554 D19 1.79483 0.00000 0.00000 0.10180 0.10229 1.89712 D20 2.66848 0.00001 0.00000 0.04947 0.04992 2.71840 D21 -0.00304 0.00001 0.00000 0.07872 0.07874 0.07571 D22 -1.81978 0.00001 0.00000 0.10402 0.10496 -1.71482 D23 -1.79707 0.00000 0.00000 0.07545 0.07515 -1.72192 D24 1.81460 0.00000 0.00000 0.10470 0.10397 1.91857 D25 -0.00215 0.00000 0.00000 0.13000 0.13019 0.12804 D26 -2.94751 -0.00001 0.00000 -0.11373 -0.11337 -3.06089 D27 1.22024 0.00000 0.00000 -0.10678 -0.10682 1.11342 D28 -0.83931 -0.00001 0.00000 -0.10535 -0.10563 -0.94495 D29 -1.00755 -0.00001 0.00000 -0.12060 -0.12001 -1.12756 D30 -3.12298 0.00000 0.00000 -0.11365 -0.11345 3.04675 D31 1.10065 -0.00001 0.00000 -0.11222 -0.11227 0.98838 D32 1.24156 -0.00001 0.00000 -0.11409 -0.11362 1.12794 D33 -0.87387 0.00000 0.00000 -0.10714 -0.10706 -0.98093 D34 -2.93342 0.00000 0.00000 -0.10570 -0.10588 -3.03930 D35 2.95099 0.00000 0.00000 -0.10118 -0.10102 2.84997 D36 -1.21691 0.00000 0.00000 -0.09798 -0.09762 -1.31453 D37 0.84251 0.00000 0.00000 -0.09306 -0.09235 0.75017 D38 1.01138 0.00000 0.00000 -0.11532 -0.11552 0.89586 D39 3.12666 0.00000 0.00000 -0.11212 -0.11211 3.01454 D40 -1.09710 0.00000 0.00000 -0.10720 -0.10684 -1.20395 D41 -1.23774 0.00000 0.00000 -0.10563 -0.10587 -1.34361 D42 0.87754 0.00000 0.00000 -0.10242 -0.10247 0.77507 D43 2.93697 0.00000 0.00000 -0.09751 -0.09720 2.83977 D44 -1.17667 -0.00002 0.00000 0.00012 0.00164 -1.17503 D45 -2.95640 0.00000 0.00000 -0.01460 -0.01410 -2.97050 D46 0.60925 -0.00001 0.00000 -0.00029 -0.00035 0.60890 D47 1.71606 -0.00002 0.00000 -0.01362 -0.01261 1.70345 D48 -0.06368 -0.00001 0.00000 -0.02835 -0.02835 -0.09202 D49 -2.78121 -0.00001 0.00000 -0.01404 -0.01460 -2.79581 D50 -0.00033 0.00000 0.00000 0.03757 0.03754 0.03722 D51 2.89364 0.00000 0.00000 0.04371 0.04325 2.93689 D52 -2.89484 0.00001 0.00000 0.05155 0.05201 -2.84282 D53 -0.00087 0.00001 0.00000 0.05768 0.05772 0.05685 D54 -1.03482 0.00000 0.00000 -0.07564 -0.07631 -1.11113 D55 -3.04465 0.00000 0.00000 -0.07905 -0.08005 -3.12470 D56 1.17044 0.00000 0.00000 -0.07183 -0.07316 1.09728 D57 -2.77659 0.00000 0.00000 -0.08218 -0.08158 -2.85817 D58 1.49676 0.00000 0.00000 -0.08559 -0.08531 1.41145 D59 -0.57133 0.00001 0.00000 -0.07837 -0.07842 -0.64975 D60 0.77232 0.00000 0.00000 -0.06769 -0.06752 0.70480 D61 -1.23752 0.00000 0.00000 -0.07110 -0.07125 -1.30877 D62 2.97757 0.00000 0.00000 -0.06389 -0.06436 2.91321 D63 1.17762 0.00000 0.00000 0.00236 0.00088 1.17850 D64 -1.71453 -0.00001 0.00000 -0.00609 -0.00707 -1.72160 D65 2.95775 0.00000 0.00000 -0.00833 -0.00873 2.94901 D66 0.06560 -0.00001 0.00000 -0.01678 -0.01668 0.04892 D67 -0.61010 0.00000 0.00000 0.00437 0.00441 -0.60569 D68 2.78093 0.00000 0.00000 -0.00408 -0.00353 2.77740 D69 -1.16843 0.00001 0.00000 -0.06734 -0.06578 -1.23420 D70 1.03693 0.00000 0.00000 -0.07886 -0.07802 0.95891 D71 3.04673 0.00001 0.00000 -0.07304 -0.07196 2.97477 D72 0.57539 0.00000 0.00000 -0.08082 -0.08067 0.49472 D73 2.78075 -0.00001 0.00000 -0.09234 -0.09292 2.68783 D74 -1.49264 0.00000 0.00000 -0.08653 -0.08685 -1.57949 D75 -2.97563 0.00000 0.00000 -0.06902 -0.06839 -3.04402 D76 -0.77028 0.00000 0.00000 -0.08054 -0.08064 -0.85091 D77 1.23952 0.00000 0.00000 -0.07472 -0.07457 1.16495 D78 -0.00267 0.00000 0.00000 0.11078 0.11083 0.10816 D79 -2.20548 0.00000 0.00000 0.11640 0.11686 -2.08861 D80 2.03915 0.00001 0.00000 0.12382 0.12397 2.16312 D81 2.20017 0.00000 0.00000 0.10727 0.10683 2.30701 D82 -0.00263 0.00000 0.00000 0.11289 0.11287 0.11024 D83 -2.04120 0.00001 0.00000 0.12030 0.11998 -1.92122 D84 -2.04462 0.00000 0.00000 0.11580 0.11574 -1.92888 D85 2.03575 0.00000 0.00000 0.12142 0.12178 2.15753 D86 -0.00281 0.00000 0.00000 0.12883 0.12888 0.12608 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.384598 0.001800 NO RMS Displacement 0.092222 0.001200 NO Predicted change in Energy=-5.347435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.602962 -1.046570 -0.228043 2 8 0 2.126267 0.152354 0.260053 3 6 0 1.544090 1.234025 -0.401110 4 6 0 0.460179 0.680781 -1.244131 5 6 0 0.518014 -0.690573 -1.173360 6 1 0 0.075158 1.257381 -2.050944 7 1 0 0.245955 -1.375520 -1.939914 8 8 0 1.906927 2.355497 -0.229876 9 8 0 2.014335 -2.106590 0.127886 10 6 0 -2.171628 -0.693029 -0.698693 11 6 0 -1.246235 -1.397773 0.033049 12 6 0 -1.198673 1.322872 0.114468 13 6 0 -2.157397 0.704681 -0.635694 14 1 0 -2.722525 -1.180362 -1.480011 15 1 0 -1.133242 -2.455198 -0.117937 16 1 0 -1.059829 2.385077 0.035627 17 1 0 -2.737347 1.277175 -1.334068 18 6 0 -0.815726 -0.865011 1.384116 19 1 0 0.095105 -1.340410 1.716908 20 1 0 -1.592397 -1.160218 2.082490 21 6 0 -0.706773 0.684075 1.402836 22 1 0 0.296380 0.998874 1.640767 23 1 0 -1.340867 1.063363 2.197991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396246 0.000000 3 C 2.287910 1.395019 0.000000 4 C 2.306974 2.306003 1.480415 0.000000 5 C 1.482387 2.313369 2.313716 1.374397 0.000000 6 H 3.311396 3.281591 2.209131 1.063793 2.181926 7 H 2.209113 3.272587 3.295876 2.181371 1.063378 8 O 3.415619 2.267593 1.191079 2.434433 3.478187 9 O 1.191451 2.265574 3.414773 3.473798 2.436662 10 C 3.820214 4.483945 4.196267 3.018487 2.731207 11 C 2.882610 3.718628 3.860152 2.977150 2.251251 12 C 3.685205 3.527965 2.792216 2.238273 2.942699 13 C 4.168137 4.411032 3.746498 2.687466 3.064906 14 H 4.505016 5.321159 5.019691 3.694469 3.291659 15 H 3.079476 4.191254 4.567129 3.693463 2.637132 16 H 4.351572 3.897002 2.880287 2.617790 3.662084 17 H 5.045926 5.240342 4.382120 3.253913 3.807261 18 C 2.912400 3.309664 3.627908 3.305312 2.889632 19 H 2.478468 2.911424 3.635007 3.603643 2.992455 20 H 3.944845 4.344259 4.662427 4.320735 3.908319 21 C 3.315083 3.100774 2.936503 2.892788 3.166473 22 H 3.063242 2.443656 2.404442 2.907000 3.289782 23 H 4.359310 4.075114 3.886827 3.903631 4.230572 6 7 8 9 10 6 H 0.000000 7 H 2.640770 0.000000 8 O 2.806693 4.427589 0.000000 9 O 4.452416 2.817344 4.477695 0.000000 10 C 3.268139 2.801987 5.113503 4.494849 0.000000 11 C 3.624769 2.473805 4.909032 3.338073 1.374213 12 C 2.513155 3.686293 3.290842 4.699448 2.381539 13 C 2.700502 3.435743 4.405520 5.088187 1.399202 14 H 3.754409 3.010228 5.957932 5.087344 1.073051 15 H 4.356603 2.527348 5.691919 3.176350 2.126208 16 H 2.629386 4.444088 2.978759 5.443718 3.354111 17 H 2.902497 4.037813 4.894006 6.013789 2.146030 18 C 4.134956 3.526607 4.515471 3.335997 2.491212 19 H 4.576639 3.660100 4.553284 2.606811 3.375249 20 H 5.070582 4.427824 5.472893 4.210061 2.879018 21 C 3.587296 4.040248 3.505827 4.100944 2.908374 22 H 3.707357 4.296692 2.816663 3.857990 3.798246 23 H 4.482880 5.058498 4.255856 5.058786 3.487958 11 12 13 14 15 11 C 0.000000 12 C 2.722278 0.000000 13 C 2.386995 1.365304 0.000000 14 H 2.125100 3.336266 2.141408 0.000000 15 H 1.074110 3.785777 3.361816 2.450770 0.000000 16 H 3.787440 1.074138 2.116378 4.215930 4.843267 17 H 3.353769 2.113732 1.073227 2.461912 4.240606 18 C 1.514779 2.558415 2.888537 3.455221 2.210356 19 H 2.153570 3.366712 3.845894 4.264381 2.473509 20 H 2.092001 3.192783 3.344488 3.737513 2.594162 21 C 2.549790 1.519842 2.502068 3.981230 3.514210 22 H 3.272359 2.160960 3.360037 4.858201 4.131280 23 H 3.279194 2.104431 2.970714 4.524486 4.217452 16 17 18 19 20 16 H 0.000000 17 H 2.432607 0.000000 18 C 3.527191 3.958549 0.000000 19 H 4.247332 4.917620 1.079986 0.000000 20 H 4.128243 4.350248 1.085399 1.736026 0.000000 21 C 2.210727 3.459139 1.553026 2.200044 2.155847 22 H 2.517406 4.258003 2.185570 2.349161 2.902461 23 H 2.549848 3.804117 2.157960 2.841053 2.240741 21 22 23 21 C 0.000000 22 H 1.077973 0.000000 23 H 1.085451 1.730674 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334875 1.211038 -0.230672 2 8 0 -1.973438 0.131138 0.382154 3 6 0 -1.536804 -1.067435 -0.182515 4 6 0 -0.424711 -0.723607 -1.097206 5 6 0 -0.326612 0.645898 -1.158839 6 1 0 -0.131979 -1.413869 -1.851860 7 1 0 -0.003766 1.219970 -1.993695 8 8 0 -2.017226 -2.118932 0.104221 9 8 0 -1.613821 2.339918 0.028895 10 6 0 2.359953 0.385639 -0.741553 11 6 0 1.542484 1.257320 -0.063041 12 6 0 1.193593 -1.420206 0.283267 13 6 0 2.191509 -0.989091 -0.542783 14 1 0 2.937194 0.731017 -1.577583 15 1 0 1.543767 2.301769 -0.313712 16 1 0 0.934458 -2.462253 0.310841 17 1 0 2.681700 -1.687355 -1.193903 18 6 0 1.097544 0.906936 1.341884 19 1 0 0.256426 1.512549 1.645403 20 1 0 1.923797 1.175917 1.992304 21 6 0 0.816709 -0.610846 1.513232 22 1 0 -0.207422 -0.785100 1.801010 23 1 0 1.428958 -0.983504 2.328389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2080288 0.9014727 0.6865173 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0913902467 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998255 0.039649 0.000174 0.043749 Ang= 6.77 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603092175 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000984979 -0.000776142 -0.000462221 2 8 0.000269673 -0.000117380 -0.000477435 3 6 -0.000568748 0.000862313 0.000494223 4 6 -0.000622855 0.001982198 0.000911651 5 6 -0.000281951 -0.001871783 -0.000073634 6 1 0.001313924 -0.000362493 -0.000265921 7 1 -0.000368341 -0.000162037 -0.000008921 8 8 0.000239438 0.000129043 -0.000029965 9 8 -0.000178958 -0.000030433 0.000036371 10 6 0.002084907 0.001528156 0.000763232 11 6 -0.000628169 0.001879392 -0.003586011 12 6 0.005568997 0.002944285 0.003408236 13 6 -0.006417560 -0.006351852 -0.003017324 14 1 -0.001419908 0.000028703 0.000939071 15 1 -0.000073843 0.000331892 -0.000315208 16 1 -0.000002467 0.000085999 0.000457837 17 1 0.000335094 -0.001059342 -0.001043137 18 6 -0.002023738 -0.002058902 0.001499179 19 1 -0.000111792 0.000664382 -0.000239983 20 1 0.000563701 -0.000794190 0.000150146 21 6 0.001683165 0.002339847 0.001432397 22 1 -0.000377941 0.000461282 0.000584903 23 1 0.000032392 0.000347064 -0.001157490 ------------------------------------------------------------------- Cartesian Forces: Max 0.006417560 RMS 0.001746922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007740469 RMS 0.000846073 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 24 25 34 42 43 47 48 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 --- -0.05505 0.00127 0.00361 0.01160 0.01248 Eigenvalues --- 0.01524 0.01782 0.01987 0.02294 0.02371 Eigenvalues --- 0.02683 0.03046 0.03526 0.03663 0.04411 Eigenvalues --- 0.04640 0.05162 0.05330 0.05491 0.06066 Eigenvalues --- 0.06580 0.06956 0.07135 0.07422 0.08208 Eigenvalues --- 0.08708 0.09273 0.09624 0.10292 0.10905 Eigenvalues --- 0.12152 0.12930 0.14531 0.14698 0.15448 Eigenvalues --- 0.15915 0.20537 0.22195 0.24069 0.24901 Eigenvalues --- 0.24950 0.27732 0.29482 0.29876 0.30900 Eigenvalues --- 0.34945 0.35798 0.35855 0.35872 0.35896 Eigenvalues --- 0.36008 0.36037 0.36282 0.36733 0.37052 Eigenvalues --- 0.37077 0.42749 0.43749 0.45445 0.57602 Eigenvalues --- 0.61336 1.10361 1.118681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 D20 1 0.57051 0.56776 0.15868 -0.15335 0.13569 D18 R17 D67 D72 D46 1 -0.13548 -0.13178 0.12410 -0.11657 -0.11526 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07437 -0.00402 -0.00225 -0.05505 2 R2 0.00125 0.00270 -0.00090 0.00127 3 R3 -0.00013 -0.00637 -0.00017 0.00361 4 R4 0.07208 -0.00674 0.00021 0.01160 5 R5 -0.00252 0.00718 -0.00014 0.01248 6 R6 -0.00011 -0.00612 0.00064 0.01524 7 R7 -0.00129 -0.15335 -0.00099 0.01782 8 R8 0.00110 -0.00380 0.00077 0.01987 9 R9 -0.39517 0.57051 -0.00041 0.02294 10 R10 0.00113 -0.00611 0.00022 0.02371 11 R11 -0.41459 0.56776 0.00015 0.02683 12 R12 0.01510 -0.11139 -0.00033 0.03046 13 R13 -0.24316 0.15868 -0.00032 0.03526 14 R14 -0.00011 0.00191 0.00081 0.03663 15 R15 0.00037 -0.00076 -0.00065 0.04411 16 R16 -0.02605 -0.00937 -0.00008 0.04640 17 R17 0.01379 -0.13178 0.00049 0.05162 18 R18 0.00036 -0.00124 0.00005 0.05330 19 R19 -0.02096 -0.00401 0.00072 0.05491 20 R20 -0.00013 0.00182 0.00052 0.06066 21 R21 0.00021 0.00170 0.00083 0.06580 22 R22 -0.00026 -0.00033 -0.00012 0.06956 23 R23 -0.08518 0.01406 0.00000 0.07135 24 R24 0.00034 -0.00071 -0.00014 0.07422 25 R25 -0.00026 0.00047 -0.00012 0.08208 26 A1 -0.07166 -0.00826 -0.00094 0.08708 27 A2 0.06285 0.00266 0.00078 0.09273 28 A3 0.00718 0.00591 0.00060 0.09624 29 A4 0.04664 -0.02113 0.00054 0.10292 30 A5 -0.07668 -0.00348 0.00050 0.10905 31 A6 0.06492 0.00169 -0.00099 0.12152 32 A7 0.00924 0.00198 0.00011 0.12930 33 A8 0.03943 0.01659 0.00025 0.14531 34 A9 -0.14553 0.01456 0.00023 0.14698 35 A10 0.04131 -0.04989 0.00003 0.15448 36 A11 0.05985 0.02690 0.00141 0.15915 37 A12 0.04368 -0.00678 -0.00048 0.20537 38 A13 -0.00082 -0.06612 0.00242 0.22195 39 A14 0.03280 0.02446 0.00011 0.24069 40 A15 -0.14238 0.01685 0.00086 0.24901 41 A16 0.05119 -0.06751 0.00050 0.24950 42 A17 0.06162 0.02267 -0.00280 0.27732 43 A18 0.02226 -0.01011 -0.00054 0.29482 44 A19 0.00970 -0.05265 0.00112 0.29876 45 A20 0.05599 0.01369 0.00188 0.30900 46 A21 -0.00900 0.00871 -0.00260 0.34945 47 A22 -0.04936 -0.02015 0.00005 0.35798 48 A23 0.02500 -0.05010 -0.00047 0.35855 49 A24 0.03087 -0.02118 0.00068 0.35872 50 A25 0.02824 -0.04644 0.00017 0.35896 51 A26 0.06576 0.01458 0.00022 0.36008 52 A27 -0.12962 0.02593 -0.00042 0.36037 53 A28 0.02733 0.00972 -0.00115 0.36282 54 A29 0.01694 -0.04041 -0.00215 0.36733 55 A30 0.04857 -0.01811 -0.00110 0.37052 56 A31 0.02140 -0.06257 -0.00045 0.37077 57 A32 0.06989 0.00708 0.00773 0.42749 58 A33 -0.13120 0.02621 -0.00142 0.43749 59 A34 0.02637 0.01513 0.00090 0.45445 60 A35 0.05424 0.01960 0.00005 0.57602 61 A36 -0.04835 -0.01833 0.00045 0.61336 62 A37 -0.00825 0.00480 -0.00017 1.10361 63 A38 0.01787 0.00662 0.00016 1.11868 64 A39 0.01770 -0.02253 0.000001000.00000 65 A40 0.02029 0.02115 0.000001000.00000 66 A41 -0.00150 0.00296 0.000001000.00000 67 A42 -0.04353 0.00189 0.000001000.00000 68 A43 -0.00921 -0.01330 0.000001000.00000 69 A44 0.02664 0.01920 0.000001000.00000 70 A45 0.01864 0.01026 0.000001000.00000 71 A46 0.01224 -0.01524 0.000001000.00000 72 A47 -0.04695 0.00266 0.000001000.00000 73 A48 -0.00966 -0.01746 0.000001000.00000 74 A49 -0.00070 -0.00257 0.000001000.00000 75 D1 -0.22640 0.06448 0.000001000.00000 76 D2 -0.12075 0.04401 0.000001000.00000 77 D3 0.13611 -0.03938 0.000001000.00000 78 D4 0.06842 0.08892 0.000001000.00000 79 D5 0.08104 -0.00815 0.000001000.00000 80 D6 0.01783 -0.01641 0.000001000.00000 81 D7 -0.04987 0.11189 0.000001000.00000 82 D8 -0.03724 0.01482 0.000001000.00000 83 D9 0.22296 -0.06414 0.000001000.00000 84 D10 0.12005 -0.05649 0.000001000.00000 85 D11 -0.13053 0.03488 0.000001000.00000 86 D12 -0.05750 -0.09137 0.000001000.00000 87 D13 -0.05954 0.01211 0.000001000.00000 88 D14 -0.01605 0.02632 0.000001000.00000 89 D15 0.05699 -0.09993 0.000001000.00000 90 D16 0.05494 0.00355 0.000001000.00000 91 D17 -0.00047 0.00251 0.000001000.00000 92 D18 0.14314 -0.13548 0.000001000.00000 93 D19 0.08103 -0.06782 0.000001000.00000 94 D20 -0.14554 0.13569 0.000001000.00000 95 D21 -0.00193 -0.00229 0.000001000.00000 96 D22 -0.06405 0.06537 0.000001000.00000 97 D23 -0.07850 0.05473 0.000001000.00000 98 D24 0.06511 -0.08326 0.000001000.00000 99 D25 0.00300 -0.01560 0.000001000.00000 100 D26 0.01773 0.00058 0.000001000.00000 101 D27 -0.06456 0.00431 0.000001000.00000 102 D28 -0.10961 0.00858 0.000001000.00000 103 D29 0.08347 -0.00082 0.000001000.00000 104 D30 0.00119 0.00291 0.000001000.00000 105 D31 -0.04386 0.00717 0.000001000.00000 106 D32 0.16070 -0.00112 0.000001000.00000 107 D33 0.07842 0.00261 0.000001000.00000 108 D34 0.03336 0.00688 0.000001000.00000 109 D35 -0.00718 0.00225 0.000001000.00000 110 D36 0.07207 0.00175 0.000001000.00000 111 D37 0.11536 -0.00513 0.000001000.00000 112 D38 -0.07090 0.00642 0.000001000.00000 113 D39 0.00836 0.00593 0.000001000.00000 114 D40 0.05165 -0.00095 0.000001000.00000 115 D41 -0.14637 0.00542 0.000001000.00000 116 D42 -0.06712 0.00493 0.000001000.00000 117 D43 -0.02382 -0.00195 0.000001000.00000 118 D44 0.06288 -0.03719 0.000001000.00000 119 D45 -0.00290 0.01523 0.000001000.00000 120 D46 0.08396 -0.11526 0.000001000.00000 121 D47 0.04542 -0.03064 0.000001000.00000 122 D48 -0.02037 0.02178 0.000001000.00000 123 D49 0.06649 -0.10872 0.000001000.00000 124 D50 -0.00055 -0.00132 0.000001000.00000 125 D51 -0.01251 0.02755 0.000001000.00000 126 D52 0.01074 -0.01222 0.000001000.00000 127 D53 -0.00122 0.01665 0.000001000.00000 128 D54 -0.01919 0.00217 0.000001000.00000 129 D55 -0.03629 0.00803 0.000001000.00000 130 D56 -0.04717 0.02660 0.000001000.00000 131 D57 -0.03305 0.08184 0.000001000.00000 132 D58 -0.05015 0.08770 0.000001000.00000 133 D59 -0.06103 0.10627 0.000001000.00000 134 D60 0.03910 -0.04474 0.000001000.00000 135 D61 0.02200 -0.03889 0.000001000.00000 136 D62 0.01112 -0.02032 0.000001000.00000 137 D63 -0.07418 0.03109 0.000001000.00000 138 D64 -0.05656 0.00554 0.000001000.00000 139 D65 0.00481 -0.01296 0.000001000.00000 140 D66 0.02242 -0.03851 0.000001000.00000 141 D67 -0.08533 0.12410 0.000001000.00000 142 D68 -0.06771 0.09855 0.000001000.00000 143 D69 0.06882 -0.03690 0.000001000.00000 144 D70 0.04175 -0.01012 0.000001000.00000 145 D71 0.05761 -0.01668 0.000001000.00000 146 D72 0.06912 -0.11657 0.000001000.00000 147 D73 0.04205 -0.08979 0.000001000.00000 148 D74 0.05790 -0.09635 0.000001000.00000 149 D75 -0.00565 0.01322 0.000001000.00000 150 D76 -0.03272 0.04000 0.000001000.00000 151 D77 -0.01686 0.03344 0.000001000.00000 152 D78 -0.00074 0.00827 0.000001000.00000 153 D79 -0.00900 -0.02246 0.000001000.00000 154 D80 0.02405 -0.01045 0.000001000.00000 155 D81 0.00454 0.03566 0.000001000.00000 156 D82 -0.00372 0.00492 0.000001000.00000 157 D83 0.02933 0.01693 0.000001000.00000 158 D84 -0.02838 0.03204 0.000001000.00000 159 D85 -0.03664 0.00131 0.000001000.00000 160 D86 -0.00359 0.01332 0.000001000.00000 RFO step: Lambda0=9.186646026D-05 Lambda=-8.80283182D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05251976 RMS(Int)= 0.00097217 Iteration 2 RMS(Cart)= 0.00128127 RMS(Int)= 0.00024944 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00024944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63852 0.00059 0.00000 -0.00034 -0.00030 2.63822 R2 2.80131 0.00027 0.00000 -0.00069 -0.00066 2.80064 R3 2.25152 -0.00002 0.00000 -0.00043 -0.00043 2.25109 R4 2.63620 0.00058 0.00000 0.00101 0.00101 2.63721 R5 2.79758 0.00007 0.00000 0.00160 0.00157 2.79915 R6 2.25081 0.00019 0.00000 0.00003 0.00003 2.25084 R7 2.59723 0.00159 0.00000 -0.00145 -0.00163 2.59560 R8 2.01028 -0.00047 0.00000 -0.00104 -0.00104 2.00924 R9 4.22972 0.00031 0.00000 0.03858 0.03851 4.26824 R10 2.00949 0.00021 0.00000 -0.00003 -0.00003 2.00947 R11 4.25425 0.00011 0.00000 0.02404 0.02402 4.27827 R12 2.59689 -0.00170 0.00000 -0.00871 -0.00854 2.58834 R13 2.64411 -0.00337 0.00000 -0.00370 -0.00353 2.64058 R14 2.02777 0.00003 0.00000 0.00017 0.00017 2.02795 R15 2.02977 -0.00029 0.00000 -0.00039 -0.00039 2.02939 R16 2.86252 0.00175 0.00000 0.00689 0.00682 2.86934 R17 2.58005 0.00774 0.00000 0.01057 0.01056 2.59062 R18 2.02983 0.00005 0.00000 -0.00016 -0.00016 2.02967 R19 2.87208 -0.00020 0.00000 -0.00095 -0.00089 2.87120 R20 2.02811 -0.00007 0.00000 -0.00015 -0.00015 2.02795 R21 2.04088 -0.00046 0.00000 -0.00153 -0.00153 2.03935 R22 2.05111 -0.00009 0.00000 -0.00092 -0.00092 2.05019 R23 2.93479 0.00232 0.00000 0.01099 0.01098 2.94577 R24 2.03707 -0.00009 0.00000 0.00112 0.00112 2.03820 R25 2.05121 -0.00075 0.00000 -0.00151 -0.00151 2.04970 A1 1.86609 -0.00023 0.00000 -0.00285 -0.00290 1.86319 A2 2.12954 0.00024 0.00000 0.00227 0.00229 2.13183 A3 2.28745 -0.00001 0.00000 0.00055 0.00058 2.28803 A4 1.92166 0.00068 0.00000 0.00179 0.00177 1.92343 A5 1.86050 -0.00054 0.00000 0.00026 0.00010 1.86061 A6 2.13507 0.00016 0.00000 -0.00112 -0.00106 2.13401 A7 2.28733 0.00039 0.00000 0.00101 0.00108 2.28841 A8 1.88888 0.00040 0.00000 -0.00154 -0.00153 1.88736 A9 2.08785 -0.00006 0.00000 0.00095 0.00091 2.08877 A10 1.66070 0.00000 0.00000 0.00930 0.00965 1.67035 A11 2.20819 -0.00050 0.00000 0.00015 0.00023 2.20842 A12 1.86102 -0.00008 0.00000 0.00945 0.00844 1.86946 A13 1.60743 0.00041 0.00000 -0.01549 -0.01499 1.59244 A14 1.87890 -0.00028 0.00000 0.00401 0.00382 1.88273 A15 2.08548 -0.00005 0.00000 0.00290 0.00280 2.08828 A16 1.72783 0.00083 0.00000 -0.02595 -0.02535 1.70248 A17 2.20783 0.00023 0.00000 0.00260 0.00274 2.21057 A18 1.88395 -0.00022 0.00000 -0.00498 -0.00606 1.87788 A19 1.55425 -0.00032 0.00000 0.00892 0.00930 1.56356 A20 2.07312 0.00093 0.00000 0.00341 0.00323 2.07635 A21 2.09500 -0.00007 0.00000 0.00189 0.00193 2.09693 A22 2.08481 -0.00076 0.00000 -0.00154 -0.00156 2.08325 A23 1.65216 0.00091 0.00000 -0.00113 -0.00128 1.65088 A24 1.72287 -0.00036 0.00000 -0.00751 -0.00716 1.71571 A25 1.71606 0.00008 0.00000 0.00243 0.00209 1.71815 A26 2.09539 -0.00051 0.00000 -0.00106 -0.00107 2.09431 A27 2.07824 0.00020 0.00000 0.00581 0.00574 2.08398 A28 2.02832 0.00003 0.00000 -0.00205 -0.00194 2.02638 A29 1.62786 -0.00040 0.00000 0.00914 0.00888 1.63674 A30 1.71462 -0.00006 0.00000 -0.00108 -0.00072 1.71390 A31 1.72551 0.00081 0.00000 -0.00214 -0.00233 1.72318 A32 2.09231 0.00079 0.00000 0.00293 0.00302 2.09533 A33 2.09755 -0.00050 0.00000 -0.00560 -0.00570 2.09185 A34 2.02197 -0.00041 0.00000 0.00022 0.00024 2.02221 A35 2.07623 -0.00044 0.00000 0.00097 0.00063 2.07685 A36 2.09217 -0.00099 0.00000 -0.00830 -0.00818 2.08399 A37 2.08917 0.00134 0.00000 0.00560 0.00575 2.09491 A38 1.93876 0.00034 0.00000 0.00332 0.00354 1.94230 A39 1.84924 -0.00046 0.00000 0.00057 0.00077 1.85001 A40 1.96222 0.00029 0.00000 0.00236 0.00166 1.96388 A41 1.86032 -0.00010 0.00000 -0.00357 -0.00368 1.85664 A42 1.95648 -0.00075 0.00000 -0.00744 -0.00730 1.94918 A43 1.88992 0.00069 0.00000 0.00499 0.00527 1.89519 A44 1.96743 -0.00114 0.00000 -0.00156 -0.00209 1.96534 A45 1.94502 0.00034 0.00000 0.00054 0.00074 1.94576 A46 1.85986 -0.00021 0.00000 -0.00855 -0.00843 1.85143 A47 1.93824 0.00067 0.00000 0.00731 0.00734 1.94558 A48 1.89272 0.00065 0.00000 0.00174 0.00199 1.89471 A49 1.85448 -0.00029 0.00000 -0.00008 -0.00017 1.85431 D1 -0.10037 0.00005 0.00000 -0.00671 -0.00643 -0.10680 D2 3.05549 0.00013 0.00000 -0.00465 -0.00427 3.05122 D3 0.02987 0.00008 0.00000 0.02212 0.02198 0.05186 D4 2.71379 -0.00002 0.00000 0.04097 0.04103 2.75482 D5 -1.92823 0.00007 0.00000 0.03695 0.03771 -1.89052 D6 -3.12776 0.00000 0.00000 0.01982 0.01957 -3.10819 D7 -0.44384 -0.00011 0.00000 0.03868 0.03862 -0.40522 D8 1.19732 -0.00002 0.00000 0.03465 0.03530 1.23261 D9 0.12815 -0.00019 0.00000 -0.00994 -0.01020 0.11795 D10 -3.03635 0.00023 0.00000 -0.00388 -0.00427 -3.04062 D11 -0.10775 0.00028 0.00000 0.02444 0.02454 -0.08321 D12 -2.81702 0.00074 0.00000 0.02537 0.02532 -2.79170 D13 1.80166 0.00027 0.00000 0.03780 0.03697 1.83864 D14 3.05951 -0.00018 0.00000 0.01769 0.01793 3.07744 D15 0.35024 0.00028 0.00000 0.01862 0.01871 0.36895 D16 -1.31426 -0.00018 0.00000 0.03105 0.03037 -1.28390 D17 0.04715 -0.00019 0.00000 -0.02814 -0.02815 0.01901 D18 -2.59554 0.00003 0.00000 -0.04884 -0.04897 -2.64451 D19 1.89712 0.00053 0.00000 -0.05795 -0.05774 1.83937 D20 2.71840 -0.00053 0.00000 -0.02895 -0.02883 2.68957 D21 0.07571 -0.00031 0.00000 -0.04965 -0.04965 0.02606 D22 -1.71482 0.00019 0.00000 -0.05876 -0.05843 -1.77325 D23 -1.72192 -0.00031 0.00000 -0.04169 -0.04173 -1.76365 D24 1.91857 -0.00008 0.00000 -0.06239 -0.06255 1.85602 D25 0.12804 0.00042 0.00000 -0.07150 -0.07133 0.05672 D26 -3.06089 0.00070 0.00000 0.06355 0.06368 -2.99721 D27 1.11342 -0.00002 0.00000 0.05888 0.05888 1.17230 D28 -0.94495 0.00023 0.00000 0.05945 0.05938 -0.88556 D29 -1.12756 0.00111 0.00000 0.06718 0.06737 -1.06019 D30 3.04675 0.00039 0.00000 0.06250 0.06257 3.10932 D31 0.98838 0.00063 0.00000 0.06308 0.06307 1.05146 D32 1.12794 0.00071 0.00000 0.06366 0.06380 1.19174 D33 -0.98093 -0.00001 0.00000 0.05898 0.05900 -0.92193 D34 -3.03930 0.00024 0.00000 0.05956 0.05950 -2.97980 D35 2.84997 0.00040 0.00000 0.05535 0.05539 2.90536 D36 -1.31453 0.00002 0.00000 0.05259 0.05267 -1.26186 D37 0.75017 -0.00002 0.00000 0.04920 0.04940 0.79956 D38 0.89586 0.00043 0.00000 0.06319 0.06317 0.95903 D39 3.01454 0.00005 0.00000 0.06042 0.06045 3.07499 D40 -1.20395 0.00001 0.00000 0.05704 0.05718 -1.14677 D41 -1.34361 0.00036 0.00000 0.05799 0.05795 -1.28566 D42 0.77507 -0.00002 0.00000 0.05522 0.05523 0.83031 D43 2.83977 -0.00006 0.00000 0.05184 0.05196 2.89173 D44 -1.17503 0.00006 0.00000 0.00008 0.00057 -1.17445 D45 -2.97050 0.00004 0.00000 0.00983 0.00999 -2.96051 D46 0.60890 0.00073 0.00000 0.00343 0.00342 0.61232 D47 1.70345 0.00036 0.00000 0.01589 0.01623 1.71968 D48 -0.09202 0.00034 0.00000 0.02564 0.02565 -0.06638 D49 -2.79581 0.00103 0.00000 0.01923 0.01908 -2.77673 D50 0.03722 -0.00017 0.00000 -0.02487 -0.02488 0.01233 D51 2.93689 -0.00037 0.00000 -0.03214 -0.03228 2.90461 D52 -2.84282 -0.00057 0.00000 -0.04110 -0.04094 -2.88377 D53 0.05685 -0.00077 0.00000 -0.04838 -0.04834 0.00851 D54 -1.11113 0.00057 0.00000 0.04961 0.04942 -1.06171 D55 -3.12470 0.00077 0.00000 0.05185 0.05156 -3.07313 D56 1.09728 0.00007 0.00000 0.04417 0.04378 1.14106 D57 -2.85817 -0.00059 0.00000 0.04806 0.04825 -2.80992 D58 1.41145 -0.00039 0.00000 0.05030 0.05039 1.46184 D59 -0.64975 -0.00110 0.00000 0.04262 0.04261 -0.60714 D60 0.70480 0.00021 0.00000 0.04175 0.04181 0.74661 D61 -1.30877 0.00041 0.00000 0.04400 0.04395 -1.26482 D62 2.91321 -0.00029 0.00000 0.03631 0.03617 2.94938 D63 1.17850 -0.00001 0.00000 0.00205 0.00158 1.18008 D64 -1.72160 0.00051 0.00000 0.01127 0.01100 -1.71060 D65 2.94901 -0.00019 0.00000 0.00677 0.00662 2.95563 D66 0.04892 0.00034 0.00000 0.01599 0.01603 0.06495 D67 -0.60569 -0.00062 0.00000 0.00004 0.00002 -0.60567 D68 2.77740 -0.00010 0.00000 0.00927 0.00943 2.78683 D69 -1.23420 0.00000 0.00000 0.03558 0.03607 -1.19814 D70 0.95891 0.00028 0.00000 0.04457 0.04485 1.00375 D71 2.97477 -0.00001 0.00000 0.03983 0.04018 3.01495 D72 0.49472 -0.00010 0.00000 0.04368 0.04371 0.53843 D73 2.68783 0.00018 0.00000 0.05267 0.05248 2.74032 D74 -1.57949 -0.00011 0.00000 0.04793 0.04781 -1.53168 D75 -3.04402 -0.00025 0.00000 0.03790 0.03808 -3.00594 D76 -0.85091 0.00003 0.00000 0.04689 0.04686 -0.80406 D77 1.16495 -0.00026 0.00000 0.04215 0.04219 1.20714 D78 0.10816 -0.00006 0.00000 -0.06233 -0.06228 0.04588 D79 -2.08861 -0.00017 0.00000 -0.06765 -0.06749 -2.15611 D80 2.16312 -0.00058 0.00000 -0.07271 -0.07265 2.09046 D81 2.30701 0.00002 0.00000 -0.06196 -0.06207 2.24494 D82 0.11024 -0.00008 0.00000 -0.06728 -0.06728 0.04296 D83 -1.92122 -0.00050 0.00000 -0.07234 -0.07244 -1.99366 D84 -1.92888 -0.00010 0.00000 -0.06753 -0.06753 -1.99641 D85 2.15753 -0.00021 0.00000 -0.07285 -0.07274 2.08479 D86 0.12608 -0.00062 0.00000 -0.07791 -0.07790 0.04817 Item Value Threshold Converged? Maximum Force 0.007740 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.217294 0.001800 NO RMS Displacement 0.052493 0.001200 NO Predicted change in Energy=-4.778504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.598602 -1.097090 -0.282169 2 8 0 2.128881 0.072961 0.264496 3 6 0 1.559707 1.191318 -0.346149 4 6 0 0.483837 0.688564 -1.231490 5 6 0 0.516173 -0.684360 -1.206525 6 1 0 0.127457 1.298946 -2.025791 7 1 0 0.210626 -1.340836 -1.985256 8 8 0 1.929894 2.299554 -0.114889 9 8 0 2.000835 -2.176842 0.020080 10 6 0 -2.170839 -0.708107 -0.680090 11 6 0 -1.231399 -1.387342 0.049396 12 6 0 -1.222703 1.337427 0.098253 13 6 0 -2.171342 0.688886 -0.649298 14 1 0 -2.740521 -1.218025 -1.433139 15 1 0 -1.106096 -2.444938 -0.088669 16 1 0 -1.096146 2.399691 0.002502 17 1 0 -2.747454 1.231652 -1.373964 18 6 0 -0.781794 -0.830523 1.388543 19 1 0 0.161867 -1.256462 1.693016 20 1 0 -1.516497 -1.165062 2.113342 21 6 0 -0.742092 0.727728 1.404304 22 1 0 0.234981 1.095072 1.675770 23 1 0 -1.423245 1.082689 2.170139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396086 0.000000 3 C 2.289632 1.395553 0.000000 4 C 2.309214 2.307187 1.481245 0.000000 5 C 1.482036 2.310469 2.312439 1.373532 0.000000 6 H 3.308394 3.279353 2.210004 1.063244 2.180780 7 H 2.210519 3.277180 3.304314 2.182034 1.063363 8 O 3.416859 2.267432 1.191096 2.435810 3.477646 9 O 1.191223 2.266660 3.416609 3.475380 2.436449 10 C 3.810293 4.471007 4.199559 3.049923 2.738198 11 C 2.864103 3.670182 3.820499 2.981960 2.263963 12 C 3.745845 3.586033 2.821462 2.258654 2.968798 13 C 4.187716 4.439178 3.776911 2.718257 3.069046 14 H 4.490807 5.315985 5.047617 3.751297 3.307901 15 H 3.028122 4.114561 4.516099 3.694964 2.642157 16 H 4.423820 3.985363 2.938584 2.635723 3.684114 17 H 5.050075 5.273117 4.428280 3.279708 3.788193 18 C 2.920381 3.248353 3.546777 3.282381 2.905247 19 H 2.447644 2.770772 3.479048 3.526971 2.976604 20 H 3.930259 4.270798 4.589625 4.315689 3.922288 21 C 3.413649 3.157589 2.928699 2.907205 3.223919 22 H 3.240148 2.573570 2.419156 2.946071 3.398981 23 H 4.460584 4.155554 3.904037 3.919614 4.276174 6 7 8 9 10 6 H 0.000000 7 H 2.641404 0.000000 8 O 2.810968 4.439212 0.000000 9 O 4.447049 2.815160 4.478993 0.000000 10 C 3.334866 2.788401 5.116785 4.477755 0.000000 11 C 3.656369 2.494275 4.859420 3.327388 1.369693 12 C 2.517136 3.683549 3.303027 4.769423 2.385160 13 C 2.747977 3.402694 4.438466 5.105637 1.397332 14 H 3.861565 3.004861 5.993658 5.050905 1.073144 15 H 4.392125 2.559265 5.632772 3.120372 2.121330 16 H 2.612052 4.432875 3.029972 5.525962 3.358467 17 H 2.948647 3.967570 4.960169 6.008947 2.139301 18 C 4.125416 3.553567 4.405786 3.380576 2.494730 19 H 4.512296 3.679562 4.363449 2.650966 3.372513 20 H 5.089828 4.451107 5.370865 4.216287 2.905209 21 C 3.584404 4.083595 3.452259 4.228032 2.906482 22 H 3.708730 4.397425 2.744078 4.070009 3.819620 23 H 4.478534 5.080385 4.236231 5.193421 3.448138 11 12 13 14 15 11 C 0.000000 12 C 2.725221 0.000000 13 C 2.383776 1.370895 0.000000 14 H 2.122269 3.343542 2.138851 0.000000 15 H 1.073905 3.788775 3.357068 2.446275 0.000000 16 H 3.789738 1.074053 2.123144 4.225270 4.845497 17 H 3.344175 2.122140 1.073146 2.450402 4.226506 18 C 1.518389 2.561105 2.896937 3.456683 2.212162 19 H 2.158659 3.344931 3.835972 4.265933 2.488897 20 H 2.095367 3.226353 3.390889 3.752142 2.579799 21 C 2.559046 1.519371 2.502308 3.978788 3.525234 22 H 3.310248 2.161513 3.370655 4.885626 4.176529 23 H 3.261197 2.097098 2.943459 4.473490 4.200827 16 17 18 19 20 16 H 0.000000 17 H 2.446588 0.000000 18 C 3.529053 3.968354 0.000000 19 H 4.219940 4.905225 1.079178 0.000000 20 H 4.164110 4.406904 1.084914 1.732610 0.000000 21 C 2.210399 3.463263 1.558837 2.199433 2.164508 22 H 2.504747 4.267839 2.196417 2.352733 2.892638 23 H 2.557369 3.786342 2.163962 2.865633 2.250402 21 22 23 21 C 0.000000 22 H 1.078567 0.000000 23 H 1.084652 1.730395 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397281 1.175780 -0.214541 2 8 0 -1.974433 0.056991 0.389002 3 6 0 -1.484001 -1.112119 -0.194287 4 6 0 -0.407902 -0.701335 -1.125605 5 6 0 -0.365238 0.671300 -1.150927 6 1 0 -0.107579 -1.358413 -1.905696 7 1 0 -0.046712 1.281704 -1.961291 8 8 0 -1.906906 -2.189316 0.087684 9 8 0 -1.731863 2.286155 0.057736 10 6 0 2.332896 0.565849 -0.696302 11 6 0 1.452493 1.321421 0.031750 12 6 0 1.297856 -1.395245 0.182214 13 6 0 2.258727 -0.827058 -0.613551 14 1 0 2.907865 1.016384 -1.482474 15 1 0 1.380718 2.378701 -0.142259 16 1 0 1.111397 -2.451671 0.129420 17 1 0 2.783994 -1.426276 -1.332352 18 6 0 1.011362 0.838422 1.402013 19 1 0 0.101070 1.326287 1.715032 20 1 0 1.783217 1.157687 2.094364 21 6 0 0.887920 -0.713718 1.476804 22 1 0 -0.099546 -1.016765 1.787255 23 1 0 1.570198 -1.078051 2.237217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2030041 0.8981703 0.6848660 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8595653243 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999445 -0.022680 -0.000605 -0.024383 Ang= -3.82 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603535188 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077410 0.000181730 0.000039596 2 8 -0.000260365 -0.000022891 0.000053708 3 6 0.000036697 -0.000257732 0.000098353 4 6 -0.000079606 -0.000320330 0.000148696 5 6 0.000075687 0.000268982 -0.000210294 6 1 0.000115713 0.000064206 -0.000056199 7 1 -0.000218201 0.000094832 0.000018518 8 8 -0.000083463 -0.000026652 0.000024016 9 8 -0.000024746 0.000011700 -0.000018059 10 6 0.000134118 -0.000084395 -0.000198119 11 6 0.000018601 -0.000170256 0.000249301 12 6 -0.000259559 -0.000079457 -0.000404189 13 6 0.000278869 0.000331135 0.000479726 14 1 -0.000050807 -0.000013637 0.000037718 15 1 0.000063400 -0.000017607 0.000104847 16 1 -0.000004687 -0.000006181 -0.000126287 17 1 0.000040710 0.000037705 0.000009313 18 6 0.000018844 0.000169199 -0.000162669 19 1 0.000064330 -0.000139352 -0.000088793 20 1 0.000104999 -0.000001632 0.000027398 21 6 0.000044509 -0.000053747 -0.000112353 22 1 0.000002089 0.000077222 0.000144915 23 1 -0.000094543 -0.000042841 -0.000059142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479726 RMS 0.000149204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000519920 RMS 0.000085991 Search for a saddle point. Step number 55 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 24 25 26 27 30 34 35 39 43 45 46 48 49 50 51 52 53 54 55 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 0 Eigenvalues --- -0.05381 0.00115 0.00417 0.01081 0.01201 Eigenvalues --- 0.01555 0.01739 0.01983 0.02229 0.02345 Eigenvalues --- 0.02659 0.03130 0.03518 0.03640 0.04394 Eigenvalues --- 0.04576 0.05188 0.05296 0.05473 0.06037 Eigenvalues --- 0.06426 0.06960 0.07163 0.07431 0.08189 Eigenvalues --- 0.08733 0.09256 0.09618 0.10334 0.10905 Eigenvalues --- 0.12155 0.12862 0.14433 0.14681 0.15465 Eigenvalues --- 0.15914 0.20547 0.22193 0.24073 0.24930 Eigenvalues --- 0.24943 0.27797 0.29498 0.29961 0.30968 Eigenvalues --- 0.34946 0.35799 0.35854 0.35873 0.35896 Eigenvalues --- 0.36008 0.36037 0.36288 0.36767 0.37054 Eigenvalues --- 0.37079 0.42894 0.43839 0.45504 0.57563 Eigenvalues --- 0.61343 1.10361 1.118661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 D20 1 0.57972 0.55703 0.15637 -0.15349 0.13740 D18 R17 D67 D7 D46 1 -0.13633 -0.13065 0.12556 0.11674 -0.11535 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07439 -0.00575 0.00008 -0.05381 2 R2 -0.00016 0.00522 -0.00036 0.00115 3 R3 -0.00011 -0.00648 0.00004 0.00417 4 R4 0.07350 -0.00464 0.00009 0.01081 5 R5 -0.00186 0.00477 0.00001 0.01201 6 R6 -0.00010 -0.00628 -0.00007 0.01555 7 R7 -0.00284 -0.15349 -0.00008 0.01739 8 R8 0.00101 -0.00402 -0.00002 0.01983 9 R9 -0.39379 0.57972 -0.00002 0.02229 10 R10 0.00101 -0.00601 0.00003 0.02345 11 R11 -0.41328 0.55703 -0.00001 0.02659 12 R12 0.01399 -0.11165 0.00007 0.03130 13 R13 -0.24321 0.15637 -0.00011 0.03518 14 R14 -0.00011 0.00199 -0.00003 0.03640 15 R15 0.00034 -0.00068 0.00000 0.04394 16 R16 -0.02542 -0.00902 0.00000 0.04576 17 R17 0.01356 -0.13065 -0.00017 0.05188 18 R18 0.00033 -0.00117 0.00005 0.05296 19 R19 -0.02274 -0.00404 0.00003 0.05473 20 R20 -0.00011 0.00173 0.00005 0.06037 21 R21 0.00023 0.00175 -0.00001 0.06426 22 R22 -0.00020 -0.00078 0.00004 0.06960 23 R23 -0.08607 0.01547 -0.00003 0.07163 24 R24 0.00027 0.00082 -0.00003 0.07431 25 R25 -0.00019 0.00033 -0.00002 0.08189 26 A1 -0.07370 -0.00715 0.00020 0.08733 27 A2 0.06386 0.00364 -0.00011 0.09256 28 A3 0.00798 0.00387 -0.00010 0.09618 29 A4 0.04688 -0.02145 0.00000 0.10334 30 A5 -0.07594 -0.00524 0.00003 0.10905 31 A6 0.06496 0.00173 -0.00003 0.12155 32 A7 0.00908 0.00362 -0.00005 0.12862 33 A8 0.03829 0.01928 0.00022 0.14433 34 A9 -0.14568 0.01448 -0.00022 0.14681 35 A10 0.04184 -0.05724 0.00004 0.15465 36 A11 0.06203 0.02548 -0.00003 0.15914 37 A12 0.04232 -0.00948 0.00001 0.20547 38 A13 -0.00250 -0.05954 -0.00006 0.22193 39 A14 0.03514 0.02183 0.00010 0.24073 40 A15 -0.14283 0.01696 -0.00012 0.24930 41 A16 0.04967 -0.06216 -0.00006 0.24943 42 A17 0.06222 0.02211 0.00031 0.27797 43 A18 0.02307 -0.00812 0.00013 0.29498 44 A19 0.00849 -0.05795 -0.00029 0.29961 45 A20 0.05579 0.01445 -0.00034 0.30968 46 A21 -0.00879 0.00788 0.00018 0.34946 47 A22 -0.04962 -0.02160 -0.00001 0.35799 48 A23 0.02418 -0.04154 -0.00005 0.35854 49 A24 0.03075 -0.02160 -0.00005 0.35873 50 A25 0.02852 -0.05490 -0.00003 0.35896 51 A26 0.06767 0.01239 -0.00001 0.36008 52 A27 -0.13034 0.02732 0.00003 0.36037 53 A28 0.02732 0.00972 0.00001 0.36288 54 A29 0.01595 -0.04375 0.00031 0.36767 55 A30 0.04783 -0.01665 0.00007 0.37054 56 A31 0.02125 -0.06213 0.00008 0.37079 57 A32 0.06968 0.00880 -0.00044 0.42894 58 A33 -0.13163 0.02754 0.00016 0.43839 59 A34 0.02720 0.01346 -0.00012 0.45504 60 A35 0.05549 0.01898 -0.00003 0.57563 61 A36 -0.04912 -0.01872 -0.00027 0.61343 62 A37 -0.00897 0.00612 0.00002 1.10361 63 A38 0.01835 0.00607 -0.00007 1.11866 64 A39 0.01602 -0.01923 0.000001000.00000 65 A40 0.02232 0.01879 0.000001000.00000 66 A41 -0.00121 0.00111 0.000001000.00000 67 A42 -0.04467 0.00448 0.000001000.00000 68 A43 -0.00959 -0.01432 0.000001000.00000 69 A44 0.02553 0.02053 0.000001000.00000 70 A45 0.01832 0.01079 0.000001000.00000 71 A46 0.01391 -0.01696 0.000001000.00000 72 A47 -0.04629 0.00226 0.000001000.00000 73 A48 -0.00990 -0.01791 0.000001000.00000 74 A49 -0.00077 -0.00218 0.000001000.00000 75 D1 -0.22734 0.05807 0.000001000.00000 76 D2 -0.12208 0.03744 0.000001000.00000 77 D3 0.13530 -0.03462 0.000001000.00000 78 D4 0.06688 0.09359 0.000001000.00000 79 D5 0.08112 -0.00695 0.000001000.00000 80 D6 0.01764 -0.01147 0.000001000.00000 81 D7 -0.05078 0.11674 0.000001000.00000 82 D8 -0.03654 0.01620 0.000001000.00000 83 D9 0.22603 -0.05746 0.000001000.00000 84 D10 0.12155 -0.05099 0.000001000.00000 85 D11 -0.13344 0.03162 0.000001000.00000 86 D12 -0.06315 -0.09644 0.000001000.00000 87 D13 -0.06310 0.00372 0.000001000.00000 88 D14 -0.01680 0.02440 0.000001000.00000 89 D15 0.05349 -0.10366 0.000001000.00000 90 D16 0.05354 -0.00349 0.000001000.00000 91 D17 0.00007 0.00177 0.000001000.00000 92 D18 0.14177 -0.13633 0.000001000.00000 93 D19 0.08001 -0.06275 0.000001000.00000 94 D20 -0.14303 0.13740 0.000001000.00000 95 D21 -0.00133 -0.00070 0.000001000.00000 96 D22 -0.06308 0.07288 0.000001000.00000 97 D23 -0.07856 0.06229 0.000001000.00000 98 D24 0.06314 -0.07581 0.000001000.00000 99 D25 0.00138 -0.00223 0.000001000.00000 100 D26 0.01500 -0.00393 0.000001000.00000 101 D27 -0.06749 -0.00111 0.000001000.00000 102 D28 -0.11294 0.00423 0.000001000.00000 103 D29 0.08090 -0.00650 0.000001000.00000 104 D30 -0.00158 -0.00368 0.000001000.00000 105 D31 -0.04704 0.00166 0.000001000.00000 106 D32 0.15875 -0.00619 0.000001000.00000 107 D33 0.07627 -0.00336 0.000001000.00000 108 D34 0.03081 0.00198 0.000001000.00000 109 D35 -0.01095 -0.00533 0.000001000.00000 110 D36 0.06946 -0.00565 0.000001000.00000 111 D37 0.11243 -0.01430 0.000001000.00000 112 D38 -0.07469 -0.00235 0.000001000.00000 113 D39 0.00572 -0.00268 0.000001000.00000 114 D40 0.04869 -0.01132 0.000001000.00000 115 D41 -0.15073 -0.00100 0.000001000.00000 116 D42 -0.07032 -0.00132 0.000001000.00000 117 D43 -0.02735 -0.00997 0.000001000.00000 118 D44 0.06195 -0.03225 0.000001000.00000 119 D45 -0.00295 0.01578 0.000001000.00000 120 D46 0.08276 -0.11535 0.000001000.00000 121 D47 0.04305 -0.03199 0.000001000.00000 122 D48 -0.02185 0.01604 0.000001000.00000 123 D49 0.06386 -0.11509 0.000001000.00000 124 D50 0.00018 -0.00578 0.000001000.00000 125 D51 -0.01263 0.02358 0.000001000.00000 126 D52 0.01321 -0.01022 0.000001000.00000 127 D53 0.00040 0.01914 0.000001000.00000 128 D54 -0.02166 0.01176 0.000001000.00000 129 D55 -0.03848 0.01829 0.000001000.00000 130 D56 -0.04921 0.03739 0.000001000.00000 131 D57 -0.03435 0.08659 0.000001000.00000 132 D58 -0.05116 0.09311 0.000001000.00000 133 D59 -0.06189 0.11221 0.000001000.00000 134 D60 0.03640 -0.04001 0.000001000.00000 135 D61 0.01958 -0.03348 0.000001000.00000 136 D62 0.00885 -0.01438 0.000001000.00000 137 D63 -0.07504 0.03191 0.000001000.00000 138 D64 -0.05638 0.00596 0.000001000.00000 139 D65 0.00365 -0.01238 0.000001000.00000 140 D66 0.02232 -0.03832 0.000001000.00000 141 D67 -0.08409 0.12556 0.000001000.00000 142 D68 -0.06542 0.09962 0.000001000.00000 143 D69 0.06681 -0.02958 0.000001000.00000 144 D70 0.03964 -0.00162 0.000001000.00000 145 D71 0.05590 -0.00846 0.000001000.00000 146 D72 0.06541 -0.11203 0.000001000.00000 147 D73 0.03823 -0.08407 0.000001000.00000 148 D74 0.05450 -0.09091 0.000001000.00000 149 D75 -0.00681 0.01907 0.000001000.00000 150 D76 -0.03399 0.04703 0.000001000.00000 151 D77 -0.01772 0.04019 0.000001000.00000 152 D78 -0.00027 -0.00016 0.000001000.00000 153 D79 -0.00787 -0.03270 0.000001000.00000 154 D80 0.02564 -0.02043 0.000001000.00000 155 D81 0.00625 0.02647 0.000001000.00000 156 D82 -0.00136 -0.00607 0.000001000.00000 157 D83 0.03216 0.00620 0.000001000.00000 158 D84 -0.02705 0.02159 0.000001000.00000 159 D85 -0.03466 -0.01095 0.000001000.00000 160 D86 -0.00114 0.00132 0.000001000.00000 RFO step: Lambda0=1.164097689D-07 Lambda=-1.09966145D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03464879 RMS(Int)= 0.00042864 Iteration 2 RMS(Cart)= 0.00056726 RMS(Int)= 0.00011971 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63822 -0.00018 0.00000 -0.00111 -0.00111 2.63711 R2 2.80064 -0.00004 0.00000 -0.00139 -0.00140 2.79924 R3 2.25109 -0.00002 0.00000 -0.00010 -0.00010 2.25099 R4 2.63721 -0.00015 0.00000 -0.00070 -0.00069 2.63652 R5 2.79915 -0.00008 0.00000 0.00017 0.00018 2.79933 R6 2.25084 -0.00005 0.00000 0.00009 0.00009 2.25094 R7 2.59560 -0.00036 0.00000 -0.00125 -0.00134 2.59425 R8 2.00924 0.00004 0.00000 0.00032 0.00032 2.00956 R9 4.26824 -0.00017 0.00000 -0.00301 -0.00304 4.26520 R10 2.00947 -0.00001 0.00000 -0.00017 -0.00017 2.00930 R11 4.27827 -0.00014 0.00000 -0.00509 -0.00511 4.27316 R12 2.58834 0.00005 0.00000 0.00082 0.00086 2.58920 R13 2.64058 0.00022 0.00000 0.00091 0.00100 2.64157 R14 2.02795 0.00001 0.00000 0.00002 0.00002 2.02797 R15 2.02939 0.00001 0.00000 0.00018 0.00018 2.02956 R16 2.86934 -0.00018 0.00000 -0.00014 -0.00013 2.86921 R17 2.59062 -0.00052 0.00000 -0.00296 -0.00291 2.58770 R18 2.02967 0.00000 0.00000 -0.00010 -0.00010 2.02957 R19 2.87120 0.00002 0.00000 -0.00058 -0.00060 2.87060 R20 2.02795 -0.00001 0.00000 0.00000 0.00000 2.02795 R21 2.03935 0.00009 0.00000 -0.00017 -0.00017 2.03918 R22 2.05019 -0.00005 0.00000 -0.00041 -0.00041 2.04978 R23 2.94577 0.00000 0.00000 -0.00002 -0.00002 2.94576 R24 2.03820 0.00006 0.00000 0.00073 0.00073 2.03892 R25 2.04970 0.00000 0.00000 0.00025 0.00025 2.04994 A1 1.86319 0.00000 0.00000 -0.00135 -0.00142 1.86177 A2 2.13183 0.00002 0.00000 0.00129 0.00133 2.13315 A3 2.28803 -0.00003 0.00000 0.00003 0.00006 2.28809 A4 1.92343 -0.00006 0.00000 -0.00061 -0.00063 1.92280 A5 1.86061 0.00003 0.00000 0.00095 0.00090 1.86151 A6 2.13401 0.00002 0.00000 -0.00022 -0.00021 2.13381 A7 2.28841 -0.00005 0.00000 -0.00076 -0.00073 2.28768 A8 1.88736 0.00000 0.00000 -0.00213 -0.00215 1.88521 A9 2.08877 0.00005 0.00000 0.00044 0.00041 2.08918 A10 1.67035 -0.00016 0.00000 0.00647 0.00672 1.67708 A11 2.20842 -0.00003 0.00000 0.00116 0.00123 2.20966 A12 1.86946 0.00006 0.00000 0.00604 0.00553 1.87499 A13 1.59244 0.00003 0.00000 -0.00991 -0.00972 1.58273 A14 1.88273 0.00002 0.00000 0.00204 0.00199 1.88471 A15 2.08828 0.00009 0.00000 0.00234 0.00237 2.09065 A16 1.70248 -0.00022 0.00000 -0.02091 -0.02071 1.68177 A17 2.21057 -0.00007 0.00000 -0.00095 -0.00093 2.20963 A18 1.87788 0.00007 0.00000 -0.00260 -0.00312 1.87476 A19 1.56356 0.00006 0.00000 0.01352 0.01376 1.57732 A20 2.07635 -0.00004 0.00000 0.00048 0.00036 2.07671 A21 2.09693 0.00002 0.00000 -0.00112 -0.00106 2.09587 A22 2.08325 0.00002 0.00000 0.00017 0.00021 2.08347 A23 1.65088 -0.00003 0.00000 -0.00646 -0.00653 1.64435 A24 1.71571 0.00007 0.00000 -0.00113 -0.00096 1.71475 A25 1.71815 -0.00010 0.00000 0.00078 0.00065 1.71881 A26 2.09431 0.00007 0.00000 0.00135 0.00137 2.09569 A27 2.08398 -0.00001 0.00000 0.00374 0.00368 2.08766 A28 2.02638 -0.00003 0.00000 -0.00216 -0.00213 2.02425 A29 1.63674 0.00008 0.00000 0.00705 0.00697 1.64370 A30 1.71390 0.00004 0.00000 -0.00089 -0.00073 1.71317 A31 1.72318 -0.00016 0.00000 -0.00060 -0.00073 1.72245 A32 2.09533 -0.00002 0.00000 0.00009 0.00010 2.09543 A33 2.09185 0.00000 0.00000 -0.00465 -0.00471 2.08714 A34 2.02221 0.00003 0.00000 0.00220 0.00224 2.02445 A35 2.07685 0.00006 0.00000 0.00018 0.00008 2.07693 A36 2.08399 0.00001 0.00000 -0.00026 -0.00023 2.08376 A37 2.09491 -0.00008 0.00000 0.00042 0.00047 2.09538 A38 1.94230 -0.00008 0.00000 0.00157 0.00168 1.94398 A39 1.85001 0.00002 0.00000 -0.00048 -0.00040 1.84961 A40 1.96388 0.00000 0.00000 0.00125 0.00094 1.96482 A41 1.85664 -0.00002 0.00000 -0.00300 -0.00305 1.85360 A42 1.94918 0.00011 0.00000 0.00228 0.00231 1.95148 A43 1.89519 -0.00003 0.00000 -0.00217 -0.00202 1.89317 A44 1.96534 0.00005 0.00000 0.00040 0.00007 1.96541 A45 1.94576 -0.00001 0.00000 0.00021 0.00031 1.94607 A46 1.85143 -0.00002 0.00000 -0.00262 -0.00252 1.84891 A47 1.94558 -0.00001 0.00000 0.00344 0.00349 1.94908 A48 1.89471 -0.00002 0.00000 -0.00132 -0.00117 1.89354 A49 1.85431 0.00000 0.00000 -0.00058 -0.00063 1.85368 D1 -0.10680 -0.00007 0.00000 -0.01618 -0.01605 -0.12285 D2 3.05122 0.00000 0.00000 -0.01470 -0.01451 3.03670 D3 0.05186 0.00007 0.00000 0.02073 0.02067 0.07253 D4 2.75482 0.00012 0.00000 0.02730 0.02732 2.78214 D5 -1.89052 0.00008 0.00000 0.03131 0.03168 -1.85884 D6 -3.10819 -0.00002 0.00000 0.01907 0.01896 -3.08923 D7 -0.40522 0.00003 0.00000 0.02565 0.02561 -0.37961 D8 1.23261 -0.00001 0.00000 0.02966 0.02997 1.26259 D9 0.11795 0.00006 0.00000 0.00617 0.00605 0.12401 D10 -3.04062 -0.00001 0.00000 0.00425 0.00407 -3.03655 D11 -0.08321 -0.00002 0.00000 0.00735 0.00741 -0.07580 D12 -2.79170 -0.00006 0.00000 0.00818 0.00816 -2.78354 D13 1.83864 -0.00002 0.00000 0.01586 0.01547 1.85411 D14 3.07744 0.00005 0.00000 0.00950 0.00962 3.08707 D15 0.36895 0.00001 0.00000 0.01033 0.01037 0.37932 D16 -1.28390 0.00005 0.00000 0.01801 0.01769 -1.26621 D17 0.01901 -0.00003 0.00000 -0.01703 -0.01703 0.00198 D18 -2.64451 -0.00014 0.00000 -0.02535 -0.02541 -2.66992 D19 1.83937 -0.00024 0.00000 -0.04085 -0.04082 1.79856 D20 2.68957 0.00004 0.00000 -0.01826 -0.01820 2.67137 D21 0.02606 -0.00007 0.00000 -0.02658 -0.02658 -0.00053 D22 -1.77325 -0.00017 0.00000 -0.04208 -0.04199 -1.81523 D23 -1.76365 0.00013 0.00000 -0.02588 -0.02596 -1.78962 D24 1.85602 0.00002 0.00000 -0.03420 -0.03435 1.82167 D25 0.05672 -0.00009 0.00000 -0.04970 -0.04975 0.00697 D26 -2.99721 0.00011 0.00000 0.04281 0.04283 -2.95438 D27 1.17230 0.00010 0.00000 0.04140 0.04138 1.21369 D28 -0.88556 0.00010 0.00000 0.03948 0.03941 -0.84616 D29 -1.06019 0.00006 0.00000 0.04427 0.04431 -1.01589 D30 3.10932 0.00005 0.00000 0.04285 0.04286 -3.13101 D31 1.05146 0.00005 0.00000 0.04094 0.04088 1.09234 D32 1.19174 0.00006 0.00000 0.04310 0.04313 1.23487 D33 -0.92193 0.00005 0.00000 0.04169 0.04169 -0.88025 D34 -2.97980 0.00005 0.00000 0.03977 0.03971 -2.94009 D35 2.90536 -0.00007 0.00000 0.03717 0.03716 2.94252 D36 -1.26186 0.00001 0.00000 0.03694 0.03698 -1.22488 D37 0.79956 -0.00003 0.00000 0.03460 0.03469 0.83425 D38 0.95903 -0.00002 0.00000 0.04387 0.04381 1.00283 D39 3.07499 0.00005 0.00000 0.04364 0.04363 3.11862 D40 -1.14677 0.00002 0.00000 0.04131 0.04134 -1.10543 D41 -1.28566 0.00002 0.00000 0.04013 0.04004 -1.24562 D42 0.83031 0.00009 0.00000 0.03990 0.03986 0.87017 D43 2.89173 0.00005 0.00000 0.03756 0.03757 2.92930 D44 -1.17445 0.00008 0.00000 -0.00120 -0.00101 -1.17546 D45 -2.96051 0.00000 0.00000 0.00376 0.00381 -2.95670 D46 0.61232 -0.00006 0.00000 -0.00336 -0.00339 0.60893 D47 1.71968 0.00010 0.00000 -0.00332 -0.00319 1.71650 D48 -0.06638 0.00002 0.00000 0.00164 0.00163 -0.06474 D49 -2.77673 -0.00004 0.00000 -0.00548 -0.00557 -2.78230 D50 0.01233 0.00003 0.00000 -0.01108 -0.01108 0.00126 D51 2.90461 -0.00001 0.00000 -0.00951 -0.00956 2.89504 D52 -2.88377 0.00000 0.00000 -0.00879 -0.00873 -2.89250 D53 0.00851 -0.00004 0.00000 -0.00722 -0.00722 0.00129 D54 -1.06171 -0.00007 0.00000 0.02228 0.02217 -1.03954 D55 -3.07313 -0.00002 0.00000 0.02532 0.02517 -3.04797 D56 1.14106 0.00001 0.00000 0.02757 0.02736 1.16842 D57 -2.80992 0.00003 0.00000 0.02846 0.02853 -2.78139 D58 1.46184 0.00008 0.00000 0.03149 0.03152 1.49337 D59 -0.60714 0.00010 0.00000 0.03375 0.03372 -0.57343 D60 0.74661 -0.00005 0.00000 0.02083 0.02084 0.76745 D61 -1.26482 0.00000 0.00000 0.02387 0.02384 -1.24098 D62 2.94938 0.00003 0.00000 0.02612 0.02603 2.97541 D63 1.18008 -0.00011 0.00000 -0.00178 -0.00199 1.17809 D64 -1.71060 -0.00008 0.00000 -0.00326 -0.00341 -1.71401 D65 2.95563 -0.00001 0.00000 0.00146 0.00140 2.95703 D66 0.06495 0.00001 0.00000 -0.00002 -0.00002 0.06493 D67 -0.60567 0.00003 0.00000 -0.00442 -0.00439 -0.61007 D68 2.78683 0.00005 0.00000 -0.00591 -0.00581 2.78102 D69 -1.19814 0.00002 0.00000 0.02777 0.02799 -1.17015 D70 1.00375 0.00004 0.00000 0.03288 0.03299 1.03674 D71 3.01495 0.00003 0.00000 0.03081 0.03096 3.04591 D72 0.53843 0.00002 0.00000 0.03456 0.03457 0.57300 D73 2.74032 0.00004 0.00000 0.03966 0.03957 2.77989 D74 -1.53168 0.00003 0.00000 0.03759 0.03754 -1.49413 D75 -3.00594 0.00005 0.00000 0.02851 0.02859 -2.97735 D76 -0.80406 0.00007 0.00000 0.03361 0.03359 -0.77047 D77 1.20714 0.00005 0.00000 0.03154 0.03157 1.23870 D78 0.04588 -0.00003 0.00000 -0.04526 -0.04527 0.00061 D79 -2.15611 -0.00005 0.00000 -0.04862 -0.04856 -2.20467 D80 2.09046 -0.00004 0.00000 -0.04909 -0.04908 2.04138 D81 2.24494 -0.00006 0.00000 -0.04033 -0.04040 2.20454 D82 0.04296 -0.00008 0.00000 -0.04369 -0.04369 -0.00074 D83 -1.99366 -0.00006 0.00000 -0.04416 -0.04421 -2.03788 D84 -1.99641 -0.00003 0.00000 -0.04401 -0.04403 -2.04045 D85 2.08479 -0.00005 0.00000 -0.04738 -0.04733 2.03746 D86 0.04817 -0.00004 0.00000 -0.04785 -0.04785 0.00032 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.142656 0.001800 NO RMS Displacement 0.034643 0.001200 NO Predicted change in Energy=-5.933532D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.585218 -1.128977 -0.314531 2 8 0 2.113804 0.019216 0.276789 3 6 0 1.561482 1.159231 -0.307893 4 6 0 0.491120 0.692745 -1.219529 5 6 0 0.506355 -0.679980 -1.224858 6 1 0 0.154446 1.326192 -2.004540 7 1 0 0.183376 -1.314533 -2.014529 8 8 0 1.937435 2.257136 -0.039398 9 8 0 1.984416 -2.220042 -0.051646 10 6 0 -2.164956 -0.717396 -0.669261 11 6 0 -1.215464 -1.380941 0.062499 12 6 0 -1.233356 1.344638 0.082575 13 6 0 -2.174267 0.680389 -0.658092 14 1 0 -2.735272 -1.241678 -1.411910 15 1 0 -1.081209 -2.439046 -0.063446 16 1 0 -1.113958 2.406374 -0.026694 17 1 0 -2.752446 1.209086 -1.391458 18 6 0 -0.752382 -0.804926 1.388795 19 1 0 0.209018 -1.202021 1.675954 20 1 0 -1.459867 -1.158474 2.131111 21 6 0 -0.762090 0.753828 1.400294 22 1 0 0.194916 1.156121 1.694298 23 1 0 -1.473586 1.087957 2.147881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395497 0.000000 3 C 2.288341 1.395186 0.000000 4 C 2.309706 2.307750 1.481339 0.000000 5 C 1.481296 2.308184 2.310156 1.372821 0.000000 6 H 3.306220 3.278983 2.210484 1.063412 2.180933 7 H 2.211240 3.279569 3.306250 2.180802 1.063274 8 O 3.415481 2.267016 1.191144 2.435539 3.475623 9 O 1.191172 2.266912 3.415263 3.475372 2.435751 10 C 3.789332 4.443579 4.187918 3.057128 2.728734 11 C 2.837156 3.618064 3.781679 2.975937 2.261259 12 C 3.771051 3.605265 2.828066 2.257046 2.972382 13 C 4.186355 4.438322 3.782559 2.723904 3.059013 14 H 4.459101 5.287258 5.044335 3.766777 3.295245 15 H 2.981470 4.045606 4.471149 3.690103 2.638854 16 H 4.457254 4.026049 2.965202 2.633563 3.686000 17 H 5.043971 5.280078 4.448211 3.288904 3.770426 18 C 2.910448 3.182890 3.477158 3.254638 2.903655 19 H 2.421011 2.660318 3.367539 3.471821 2.962371 20 H 3.905711 4.194829 4.522062 4.296528 3.918866 21 C 3.463443 3.173749 2.912257 2.904779 3.249028 22 H 3.345147 2.642728 2.424104 2.965273 3.462619 23 H 4.509385 4.184801 3.904810 3.918637 4.291985 6 7 8 9 10 6 H 0.000000 7 H 2.640902 0.000000 8 O 2.812025 4.442373 0.000000 9 O 4.442787 2.813645 4.477441 0.000000 10 C 3.367321 2.771459 5.106288 4.456084 0.000000 11 C 3.671222 2.505037 4.815263 3.310038 1.370146 12 C 2.506468 3.670990 3.301733 4.804062 2.384350 13 C 2.766385 3.373147 4.446909 5.106361 1.397861 14 H 3.910964 2.981102 5.996639 5.008290 1.073154 15 H 4.412675 2.582717 5.582733 3.073461 2.122639 16 H 2.586023 4.413583 3.055067 5.568148 3.357891 17 H 2.973148 3.921215 4.992139 5.999323 2.139638 18 C 4.108372 3.566224 4.318688 3.401101 2.497723 19 H 4.465520 3.692286 4.230321 2.678247 3.372038 20 H 5.087551 4.462167 5.283858 4.213602 2.921264 21 C 3.572189 4.102809 3.408824 4.300619 2.900964 22 H 3.702967 4.456418 2.693382 4.201084 3.829553 23 H 4.466524 5.083614 4.217372 5.266741 3.416662 11 12 13 14 15 11 C 0.000000 12 C 2.725712 0.000000 13 C 2.384877 1.369353 0.000000 14 H 2.122050 3.343392 2.139465 0.000000 15 H 1.073998 3.789556 3.358460 2.447032 0.000000 16 H 3.789726 1.074001 2.121778 4.225609 4.845670 17 H 3.344331 2.121033 1.073143 2.450910 4.226762 18 C 1.518321 2.560893 2.901321 3.459271 2.210765 19 H 2.159721 3.332382 3.830311 4.266769 2.494079 20 H 2.094846 3.242434 3.416349 3.766507 2.568916 21 C 2.559782 1.519057 2.497317 3.972907 3.526871 22 H 3.329958 2.161747 3.372401 4.897343 4.200403 23 H 3.242052 2.095014 2.920710 4.437473 4.181349 16 17 18 19 20 16 H 0.000000 17 H 2.445551 0.000000 18 C 3.528002 3.973199 0.000000 19 H 4.203545 4.898236 1.079089 0.000000 20 H 4.181378 4.436732 1.084695 1.730387 0.000000 21 C 2.211564 3.458708 1.558826 2.200996 2.162842 22 H 2.497619 4.267510 2.199184 2.358255 2.878621 23 H 2.568333 3.765245 2.163181 2.880602 2.246536 21 22 23 21 C 0.000000 22 H 1.078952 0.000000 23 H 1.084783 1.730400 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431834 1.147169 -0.207112 2 8 0 -1.961358 0.005508 0.395902 3 6 0 -1.439948 -1.141155 -0.203965 4 6 0 -0.386481 -0.688176 -1.141718 5 6 0 -0.382642 0.684636 -1.144927 6 1 0 -0.078592 -1.324989 -1.935771 7 1 0 -0.070823 1.315895 -1.941690 8 8 0 -1.824335 -2.234140 0.072540 9 8 0 -1.808978 2.243271 0.067137 10 6 0 2.302085 0.683880 -0.656837 11 6 0 1.380711 1.359425 0.099477 12 6 0 1.360976 -1.366168 0.115651 13 6 0 2.292121 -0.713916 -0.647673 14 1 0 2.860781 1.201353 -1.412972 15 1 0 1.258140 2.419502 -0.021706 16 1 0 1.224022 -2.425957 0.008087 17 1 0 2.844182 -1.249442 -1.396056 18 6 0 0.943190 0.787784 1.436302 19 1 0 -0.005018 1.197789 1.748120 20 1 0 1.674035 1.130227 2.160983 21 6 0 0.931380 -0.770970 1.445583 22 1 0 -0.023446 -1.160346 1.763123 23 1 0 1.656748 -1.116201 2.174563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025461 0.9025059 0.6875655 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6308102935 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999752 -0.014393 0.000804 -0.016961 Ang= -2.55 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603584189 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099786 -0.000246924 -0.000136694 2 8 0.000394288 -0.000009634 -0.000165478 3 6 -0.000149950 0.000209691 0.000036380 4 6 0.000049525 0.000478020 -0.000036368 5 6 -0.000044335 -0.000406459 -0.000008207 6 1 0.000020455 -0.000069254 0.000019896 7 1 0.000111600 -0.000016952 -0.000043712 8 8 0.000074326 0.000024318 0.000058812 9 8 0.000016467 -0.000013380 0.000081990 10 6 0.000026014 0.000196079 0.000035868 11 6 0.000003401 0.000130235 -0.000260105 12 6 0.000650548 0.000290006 0.000448214 13 6 -0.000608623 -0.000673578 -0.000449428 14 1 -0.000029230 0.000005690 0.000036312 15 1 -0.000033407 0.000020012 -0.000038220 16 1 0.000000681 -0.000006562 0.000065957 17 1 -0.000033873 -0.000063484 -0.000039365 18 6 -0.000197107 -0.000080337 0.000252503 19 1 -0.000032613 0.000258464 -0.000011897 20 1 -0.000074213 -0.000051048 0.000063079 21 6 -0.000045499 0.000073192 0.000243600 22 1 0.000019986 -0.000020186 -0.000151724 23 1 -0.000018654 -0.000027909 -0.000001411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673578 RMS 0.000206188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000828895 RMS 0.000112206 Search for a saddle point. Step number 56 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 24 25 26 27 29 30 34 35 37 43 44 45 46 48 49 50 51 52 53 55 56 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 0 0 Eigenvalues --- -0.05224 0.00115 0.00411 0.01096 0.01144 Eigenvalues --- 0.01518 0.01699 0.01941 0.02248 0.02323 Eigenvalues --- 0.02661 0.03119 0.03528 0.03647 0.04383 Eigenvalues --- 0.04559 0.05223 0.05306 0.05447 0.06046 Eigenvalues --- 0.06293 0.06934 0.07175 0.07445 0.08145 Eigenvalues --- 0.08613 0.09202 0.09655 0.10356 0.10919 Eigenvalues --- 0.12169 0.12753 0.14365 0.14648 0.15457 Eigenvalues --- 0.15916 0.20548 0.22225 0.24050 0.24926 Eigenvalues --- 0.24952 0.27809 0.29478 0.29976 0.30992 Eigenvalues --- 0.34928 0.35798 0.35857 0.35875 0.35900 Eigenvalues --- 0.36008 0.36037 0.36274 0.36736 0.37055 Eigenvalues --- 0.37079 0.42997 0.44001 0.45582 0.57486 Eigenvalues --- 0.61356 1.10361 1.118611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 D18 1 0.58281 0.56013 0.15166 -0.14735 -0.13527 D20 R17 D67 D49 D46 1 0.13492 -0.12575 0.12324 -0.11745 -0.11577 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07392 -0.00536 -0.00015 -0.05224 2 R2 -0.00078 0.00687 -0.00001 0.00115 3 R3 -0.00011 -0.00630 0.00006 0.00411 4 R4 0.07399 -0.00387 0.00003 0.01096 5 R5 -0.00109 0.00589 0.00019 0.01144 6 R6 -0.00011 -0.00601 -0.00010 0.01518 7 R7 -0.00222 -0.14735 0.00002 0.01699 8 R8 0.00108 -0.00432 0.00009 0.01941 9 R9 -0.39567 0.58281 -0.00004 0.02248 10 R10 0.00109 -0.00566 -0.00001 0.02323 11 R11 -0.41514 0.56013 0.00004 0.02661 12 R12 0.01432 -0.11249 0.00000 0.03119 13 R13 -0.24246 0.15166 0.00011 0.03528 14 R14 -0.00012 0.00188 0.00009 0.03647 15 R15 0.00036 -0.00089 -0.00005 0.04383 16 R16 -0.02428 -0.00857 0.00000 0.04559 17 R17 0.01486 -0.12575 0.00025 0.05223 18 R18 0.00036 -0.00121 0.00002 0.05306 19 R19 -0.02357 -0.00387 -0.00008 0.05447 20 R20 -0.00012 0.00173 0.00007 0.06046 21 R21 0.00026 0.00096 0.00009 0.06293 22 R22 -0.00020 -0.00053 -0.00008 0.06934 23 R23 -0.08599 0.01573 0.00001 0.07175 24 R24 0.00027 0.00044 0.00003 0.07445 25 R25 -0.00021 -0.00011 -0.00005 0.08145 26 A1 -0.07497 -0.00652 0.00026 0.08613 27 A2 0.06435 0.00341 0.00004 0.09202 28 A3 0.00861 0.00349 0.00000 0.09655 29 A4 0.04586 -0.01967 0.00002 0.10356 30 A5 -0.07551 -0.00529 -0.00009 0.10919 31 A6 0.06457 0.00147 -0.00005 0.12169 32 A7 0.00881 0.00401 0.00010 0.12753 33 A8 0.03672 0.01894 0.00027 0.14365 34 A9 -0.14477 0.01376 0.00019 0.14648 35 A10 0.04349 -0.05255 -0.00004 0.15457 36 A11 0.06208 0.02569 0.00004 0.15916 37 A12 0.04148 -0.01022 0.00000 0.20548 38 A13 -0.00230 -0.06085 0.00002 0.22225 39 A14 0.03588 0.02094 -0.00010 0.24050 40 A15 -0.14235 0.01524 0.00000 0.24926 41 A16 0.04974 -0.05597 0.00022 0.24952 42 A17 0.06100 0.02340 -0.00045 0.27809 43 A18 0.02395 -0.00993 -0.00021 0.29478 44 A19 0.00865 -0.06092 0.00040 0.29976 45 A20 0.05492 0.01546 0.00049 0.30992 46 A21 -0.00845 0.00747 -0.00026 0.34928 47 A22 -0.04889 -0.02260 0.00001 0.35798 48 A23 0.02433 -0.04061 0.00010 0.35857 49 A24 0.03143 -0.02464 0.00009 0.35875 50 A25 0.02903 -0.05260 0.00008 0.35900 51 A26 0.06810 0.01185 0.00001 0.36008 52 A27 -0.13020 0.02610 -0.00006 0.36037 53 A28 0.02686 0.01051 -0.00002 0.36274 54 A29 0.01620 -0.04438 -0.00037 0.36736 55 A30 0.04810 -0.01716 -0.00010 0.37055 56 A31 0.02159 -0.06059 -0.00010 0.37079 57 A32 0.06864 0.00992 0.00066 0.42997 58 A33 -0.13141 0.02843 -0.00032 0.44001 59 A34 0.02713 0.01205 0.00019 0.45582 60 A35 0.05540 0.01835 0.00000 0.57486 61 A36 -0.04887 -0.01986 0.00026 0.61356 62 A37 -0.00900 0.00730 -0.00002 1.10361 63 A38 0.01853 0.00696 0.00008 1.11861 64 A39 0.01502 -0.01968 0.000001000.00000 65 A40 0.02334 0.01826 0.000001000.00000 66 A41 -0.00091 0.00237 0.000001000.00000 67 A42 -0.04560 0.00208 0.000001000.00000 68 A43 -0.00921 -0.01298 0.000001000.00000 69 A44 0.02415 0.02015 0.000001000.00000 70 A45 0.01782 0.00947 0.000001000.00000 71 A46 0.01519 -0.01660 0.000001000.00000 72 A47 -0.04552 0.00192 0.000001000.00000 73 A48 -0.00973 -0.01748 0.000001000.00000 74 A49 -0.00084 -0.00086 0.000001000.00000 75 D1 -0.22511 0.06100 0.000001000.00000 76 D2 -0.12096 0.04129 0.000001000.00000 77 D3 0.13312 -0.03613 0.000001000.00000 78 D4 0.06201 0.09233 0.000001000.00000 79 D5 0.07928 -0.00871 0.000001000.00000 80 D6 0.01686 -0.01402 0.000001000.00000 81 D7 -0.05424 0.11444 0.000001000.00000 82 D8 -0.03698 0.01340 0.000001000.00000 83 D9 0.22510 -0.05989 0.000001000.00000 84 D10 0.12047 -0.05102 0.000001000.00000 85 D11 -0.13338 0.03321 0.000001000.00000 86 D12 -0.06227 -0.09276 0.000001000.00000 87 D13 -0.06316 0.00630 0.000001000.00000 88 D14 -0.01671 0.02332 0.000001000.00000 89 D15 0.05440 -0.10265 0.000001000.00000 90 D16 0.05351 -0.00359 0.000001000.00000 91 D17 0.00027 0.00178 0.000001000.00000 92 D18 0.14292 -0.13527 0.000001000.00000 93 D19 0.08009 -0.05684 0.000001000.00000 94 D20 -0.14385 0.13492 0.000001000.00000 95 D21 -0.00120 -0.00213 0.000001000.00000 96 D22 -0.06403 0.07630 0.000001000.00000 97 D23 -0.07982 0.05746 0.000001000.00000 98 D24 0.06283 -0.07959 0.000001000.00000 99 D25 -0.00001 -0.00116 0.000001000.00000 100 D26 0.01324 -0.00114 0.000001000.00000 101 D27 -0.06881 0.00105 0.000001000.00000 102 D28 -0.11430 0.00756 0.000001000.00000 103 D29 0.07887 -0.00304 0.000001000.00000 104 D30 -0.00319 -0.00085 0.000001000.00000 105 D31 -0.04868 0.00566 0.000001000.00000 106 D32 0.15627 -0.00314 0.000001000.00000 107 D33 0.07421 -0.00096 0.000001000.00000 108 D34 0.02872 0.00555 0.000001000.00000 109 D35 -0.01315 0.00027 0.000001000.00000 110 D36 0.06736 -0.00056 0.000001000.00000 111 D37 0.11008 -0.00849 0.000001000.00000 112 D38 -0.07636 0.00138 0.000001000.00000 113 D39 0.00414 0.00055 0.000001000.00000 114 D40 0.04687 -0.00738 0.000001000.00000 115 D41 -0.15202 0.00354 0.000001000.00000 116 D42 -0.07152 0.00271 0.000001000.00000 117 D43 -0.02879 -0.00522 0.000001000.00000 118 D44 0.06137 -0.03529 0.000001000.00000 119 D45 -0.00383 0.01593 0.000001000.00000 120 D46 0.08392 -0.11577 0.000001000.00000 121 D47 0.04349 -0.03698 0.000001000.00000 122 D48 -0.02171 0.01424 0.000001000.00000 123 D49 0.06605 -0.11745 0.000001000.00000 124 D50 0.00071 -0.00288 0.000001000.00000 125 D51 -0.01161 0.02421 0.000001000.00000 126 D52 0.01273 -0.00551 0.000001000.00000 127 D53 0.00041 0.02157 0.000001000.00000 128 D54 -0.02290 0.01146 0.000001000.00000 129 D55 -0.03958 0.01632 0.000001000.00000 130 D56 -0.05066 0.03440 0.000001000.00000 131 D57 -0.03654 0.08444 0.000001000.00000 132 D58 -0.05322 0.08930 0.000001000.00000 133 D59 -0.06431 0.10737 0.000001000.00000 134 D60 0.03595 -0.04215 0.000001000.00000 135 D61 0.01927 -0.03729 0.000001000.00000 136 D62 0.00818 -0.01922 0.000001000.00000 137 D63 -0.07587 0.03170 0.000001000.00000 138 D64 -0.05777 0.00835 0.000001000.00000 139 D65 0.00386 -0.01340 0.000001000.00000 140 D66 0.02195 -0.03675 0.000001000.00000 141 D67 -0.08445 0.12324 0.000001000.00000 142 D68 -0.06636 0.09989 0.000001000.00000 143 D69 0.06593 -0.03382 0.000001000.00000 144 D70 0.03837 -0.00752 0.000001000.00000 145 D71 0.05493 -0.01324 0.000001000.00000 146 D72 0.06466 -0.11539 0.000001000.00000 147 D73 0.03710 -0.08908 0.000001000.00000 148 D74 0.05366 -0.09481 0.000001000.00000 149 D75 -0.00826 0.01515 0.000001000.00000 150 D76 -0.03582 0.04146 0.000001000.00000 151 D77 -0.01927 0.03573 0.000001000.00000 152 D78 -0.00036 0.00503 0.000001000.00000 153 D79 -0.00682 -0.02540 0.000001000.00000 154 D80 0.02632 -0.01473 0.000001000.00000 155 D81 0.00640 0.03074 0.000001000.00000 156 D82 -0.00007 0.00031 0.000001000.00000 157 D83 0.03307 0.01098 0.000001000.00000 158 D84 -0.02667 0.02683 0.000001000.00000 159 D85 -0.03314 -0.00360 0.000001000.00000 160 D86 0.00001 0.00707 0.000001000.00000 RFO step: Lambda0=4.079836483D-07 Lambda=-1.38641414D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00304355 RMS(Int)= 0.00000506 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63711 0.00016 0.00000 0.00027 0.00027 2.63737 R2 2.79924 0.00003 0.00000 0.00013 0.00013 2.79937 R3 2.25099 0.00004 0.00000 -0.00001 -0.00001 2.25098 R4 2.63652 0.00017 0.00000 0.00030 0.00030 2.63682 R5 2.79933 0.00012 0.00000 0.00038 0.00038 2.79971 R6 2.25094 0.00006 0.00000 0.00004 0.00004 2.25098 R7 2.59425 0.00047 0.00000 0.00063 0.00063 2.59488 R8 2.00956 -0.00006 0.00000 -0.00019 -0.00019 2.00937 R9 4.26520 0.00017 0.00000 0.00475 0.00475 4.26994 R10 2.00930 0.00001 0.00000 0.00004 0.00004 2.00934 R11 4.27316 0.00020 0.00000 0.00117 0.00117 4.27433 R12 2.58920 -0.00006 0.00000 -0.00030 -0.00030 2.58890 R13 2.64157 -0.00037 0.00000 -0.00047 -0.00047 2.64110 R14 2.02797 -0.00001 0.00000 -0.00001 -0.00001 2.02795 R15 2.02956 -0.00002 0.00000 -0.00004 -0.00004 2.02952 R16 2.86921 0.00028 0.00000 0.00079 0.00079 2.87000 R17 2.58770 0.00083 0.00000 0.00140 0.00140 2.58911 R18 2.02957 -0.00001 0.00000 -0.00003 -0.00003 2.02954 R19 2.87060 -0.00005 0.00000 -0.00028 -0.00028 2.87033 R20 2.02795 0.00001 0.00000 0.00002 0.00002 2.02796 R21 2.03918 -0.00013 0.00000 -0.00018 -0.00018 2.03901 R22 2.04978 0.00011 0.00000 0.00018 0.00018 2.04996 R23 2.94576 -0.00005 0.00000 0.00000 0.00000 2.94575 R24 2.03892 -0.00003 0.00000 0.00001 0.00001 2.03894 R25 2.04994 0.00000 0.00000 -0.00004 -0.00004 2.04991 A1 1.86177 0.00000 0.00000 -0.00002 -0.00003 1.86174 A2 2.13315 -0.00007 0.00000 -0.00021 -0.00021 2.13294 A3 2.28809 0.00006 0.00000 0.00023 0.00024 2.28833 A4 1.92280 0.00009 0.00000 0.00051 0.00050 1.92330 A5 1.86151 -0.00003 0.00000 0.00018 0.00017 1.86168 A6 2.13381 -0.00007 0.00000 -0.00046 -0.00046 2.13335 A7 2.28768 0.00011 0.00000 0.00031 0.00031 2.28799 A8 1.88521 -0.00002 0.00000 -0.00016 -0.00016 1.88505 A9 2.08918 -0.00001 0.00000 0.00048 0.00049 2.08967 A10 1.67708 0.00015 0.00000 0.00335 0.00336 1.68043 A11 2.20966 0.00001 0.00000 -0.00024 -0.00024 2.20941 A12 1.87499 -0.00005 0.00000 -0.00023 -0.00024 1.87475 A13 1.58273 -0.00003 0.00000 -0.00268 -0.00268 1.58005 A14 1.88471 -0.00002 0.00000 0.00033 0.00033 1.88504 A15 2.09065 -0.00009 0.00000 -0.00096 -0.00096 2.08969 A16 1.68177 0.00020 0.00000 0.00029 0.00029 1.68206 A17 2.20963 0.00008 0.00000 0.00011 0.00011 2.20974 A18 1.87476 -0.00010 0.00000 -0.00039 -0.00039 1.87437 A19 1.57732 -0.00003 0.00000 0.00105 0.00105 1.57837 A20 2.07671 0.00008 0.00000 0.00009 0.00009 2.07681 A21 2.09587 -0.00003 0.00000 0.00004 0.00004 2.09591 A22 2.08347 -0.00004 0.00000 0.00003 0.00003 2.08350 A23 1.64435 0.00003 0.00000 -0.00024 -0.00024 1.64412 A24 1.71475 -0.00009 0.00000 -0.00060 -0.00060 1.71415 A25 1.71881 0.00015 0.00000 0.00177 0.00176 1.72057 A26 2.09569 -0.00007 0.00000 -0.00029 -0.00029 2.09540 A27 2.08766 -0.00002 0.00000 -0.00025 -0.00025 2.08742 A28 2.02425 0.00005 0.00000 0.00016 0.00016 2.02441 A29 1.64370 -0.00009 0.00000 0.00027 0.00027 1.64397 A30 1.71317 -0.00005 0.00000 0.00040 0.00040 1.71357 A31 1.72245 0.00022 0.00000 -0.00078 -0.00078 1.72167 A32 2.09543 0.00006 0.00000 0.00003 0.00003 2.09547 A33 2.08714 -0.00006 0.00000 0.00034 0.00034 2.08748 A34 2.02445 -0.00003 0.00000 -0.00033 -0.00033 2.02412 A35 2.07693 -0.00008 0.00000 -0.00022 -0.00022 2.07671 A36 2.08376 -0.00004 0.00000 -0.00021 -0.00021 2.08355 A37 2.09538 0.00012 0.00000 0.00043 0.00043 2.09581 A38 1.94398 0.00009 0.00000 0.00037 0.00037 1.94435 A39 1.84961 -0.00001 0.00000 0.00005 0.00005 1.84966 A40 1.96482 0.00003 0.00000 0.00015 0.00015 1.96497 A41 1.85360 0.00003 0.00000 0.00107 0.00107 1.85467 A42 1.95148 -0.00018 0.00000 -0.00227 -0.00227 1.94921 A43 1.89317 0.00004 0.00000 0.00086 0.00086 1.89402 A44 1.96541 -0.00004 0.00000 -0.00031 -0.00031 1.96510 A45 1.94607 -0.00004 0.00000 -0.00157 -0.00157 1.94450 A46 1.84891 0.00002 0.00000 0.00094 0.00094 1.84984 A47 1.94908 0.00003 0.00000 -0.00011 -0.00012 1.94896 A48 1.89354 0.00000 0.00000 0.00046 0.00046 1.89400 A49 1.85368 0.00004 0.00000 0.00079 0.00079 1.85447 D1 -0.12285 0.00012 0.00000 0.00565 0.00565 -0.11720 D2 3.03670 0.00006 0.00000 0.00557 0.00558 3.04228 D3 0.07253 -0.00008 0.00000 -0.00295 -0.00295 0.06958 D4 2.78214 -0.00011 0.00000 -0.00396 -0.00396 2.77818 D5 -1.85884 -0.00005 0.00000 -0.00272 -0.00272 -1.86156 D6 -3.08923 -0.00001 0.00000 -0.00287 -0.00287 -3.09210 D7 -0.37961 -0.00004 0.00000 -0.00388 -0.00388 -0.38349 D8 1.26259 0.00002 0.00000 -0.00264 -0.00264 1.25995 D9 0.12401 -0.00013 0.00000 -0.00606 -0.00606 0.11795 D10 -3.03655 -0.00003 0.00000 -0.00490 -0.00490 -3.04145 D11 -0.07580 0.00008 0.00000 0.00411 0.00411 -0.07169 D12 -2.78354 0.00013 0.00000 0.00403 0.00403 -2.77951 D13 1.85411 0.00008 0.00000 0.00512 0.00512 1.85923 D14 3.08707 -0.00003 0.00000 0.00283 0.00283 3.08989 D15 0.37932 0.00002 0.00000 0.00275 0.00275 0.38207 D16 -1.26621 -0.00003 0.00000 0.00384 0.00384 -1.26237 D17 0.00198 0.00000 0.00000 -0.00070 -0.00070 0.00127 D18 -2.66992 0.00009 0.00000 0.00073 0.00073 -2.66919 D19 1.79856 0.00017 0.00000 -0.00041 -0.00041 1.79815 D20 2.67137 -0.00006 0.00000 -0.00038 -0.00038 2.67099 D21 -0.00053 0.00003 0.00000 0.00105 0.00105 0.00053 D22 -1.81523 0.00011 0.00000 -0.00009 -0.00008 -1.81532 D23 -1.78962 -0.00014 0.00000 -0.00432 -0.00432 -1.79393 D24 1.82167 -0.00005 0.00000 -0.00288 -0.00288 1.81879 D25 0.00697 0.00004 0.00000 -0.00402 -0.00402 0.00295 D26 -2.95438 0.00001 0.00000 0.00267 0.00267 -2.95172 D27 1.21369 -0.00003 0.00000 0.00250 0.00251 1.21619 D28 -0.84616 -0.00003 0.00000 0.00294 0.00294 -0.84322 D29 -1.01589 0.00003 0.00000 0.00371 0.00371 -1.01218 D30 -3.13101 0.00000 0.00000 0.00355 0.00355 -3.12746 D31 1.09234 -0.00001 0.00000 0.00398 0.00398 1.09632 D32 1.23487 0.00002 0.00000 0.00228 0.00228 1.23715 D33 -0.88025 -0.00002 0.00000 0.00211 0.00212 -0.87813 D34 -2.94009 -0.00003 0.00000 0.00255 0.00255 -2.93754 D35 2.94252 0.00013 0.00000 0.00438 0.00438 2.94690 D36 -1.22488 0.00005 0.00000 0.00393 0.00393 -1.22095 D37 0.83425 0.00012 0.00000 0.00438 0.00438 0.83863 D38 1.00283 0.00010 0.00000 0.00401 0.00402 1.00685 D39 3.11862 0.00002 0.00000 0.00356 0.00356 3.12218 D40 -1.10543 0.00009 0.00000 0.00401 0.00401 -1.10142 D41 -1.24562 0.00005 0.00000 0.00357 0.00357 -1.24205 D42 0.87017 -0.00003 0.00000 0.00312 0.00312 0.87329 D43 2.92930 0.00004 0.00000 0.00357 0.00357 2.93287 D44 -1.17546 -0.00011 0.00000 -0.00119 -0.00119 -1.17665 D45 -2.95670 0.00000 0.00000 -0.00029 -0.00029 -2.95698 D46 0.60893 0.00009 0.00000 0.00068 0.00068 0.60961 D47 1.71650 -0.00009 0.00000 -0.00047 -0.00047 1.71603 D48 -0.06474 0.00002 0.00000 0.00043 0.00043 -0.06431 D49 -2.78230 0.00011 0.00000 0.00140 0.00140 -2.78090 D50 0.00126 -0.00001 0.00000 -0.00053 -0.00053 0.00073 D51 2.89504 0.00001 0.00000 -0.00046 -0.00046 2.89458 D52 -2.89250 -0.00003 0.00000 -0.00124 -0.00124 -2.89374 D53 0.00129 -0.00001 0.00000 -0.00118 -0.00118 0.00011 D54 -1.03954 0.00013 0.00000 0.00231 0.00231 -1.03723 D55 -3.04797 0.00004 0.00000 0.00083 0.00083 -3.04714 D56 1.16842 -0.00002 0.00000 -0.00033 -0.00033 1.16809 D57 -2.78139 0.00001 0.00000 0.00159 0.00159 -2.77980 D58 1.49337 -0.00007 0.00000 0.00010 0.00010 1.49347 D59 -0.57343 -0.00014 0.00000 -0.00105 -0.00105 -0.57448 D60 0.76745 0.00011 0.00000 0.00262 0.00262 0.77007 D61 -1.24098 0.00003 0.00000 0.00113 0.00113 -1.23984 D62 2.97541 -0.00003 0.00000 -0.00002 -0.00002 2.97539 D63 1.17809 0.00010 0.00000 -0.00039 -0.00040 1.17769 D64 -1.71401 0.00010 0.00000 -0.00036 -0.00036 -1.71438 D65 2.95703 0.00000 0.00000 0.00024 0.00024 2.95728 D66 0.06493 0.00000 0.00000 0.00028 0.00028 0.06521 D67 -0.61007 -0.00009 0.00000 0.00028 0.00028 -0.60978 D68 2.78102 -0.00009 0.00000 0.00031 0.00031 2.78133 D69 -1.17015 0.00001 0.00000 -0.00062 -0.00062 -1.17077 D70 1.03674 -0.00001 0.00000 -0.00229 -0.00229 1.03445 D71 3.04591 0.00002 0.00000 -0.00160 -0.00160 3.04431 D72 0.57300 0.00002 0.00000 -0.00068 -0.00068 0.57232 D73 2.77989 0.00000 0.00000 -0.00235 -0.00235 2.77754 D74 -1.49413 0.00003 0.00000 -0.00166 -0.00166 -1.49579 D75 -2.97735 -0.00004 0.00000 -0.00057 -0.00056 -2.97792 D76 -0.77047 -0.00006 0.00000 -0.00224 -0.00223 -0.77270 D77 1.23870 -0.00003 0.00000 -0.00155 -0.00155 1.23716 D78 0.00061 0.00001 0.00000 0.00090 0.00090 0.00151 D79 -2.20467 0.00007 0.00000 0.00336 0.00336 -2.20131 D80 2.04138 0.00001 0.00000 0.00217 0.00217 2.04355 D81 2.20454 0.00001 0.00000 -0.00032 -0.00032 2.20422 D82 -0.00074 0.00007 0.00000 0.00213 0.00213 0.00140 D83 -2.03788 0.00001 0.00000 0.00095 0.00095 -2.03693 D84 -2.04045 -0.00003 0.00000 0.00021 0.00021 -2.04024 D85 2.03746 0.00004 0.00000 0.00266 0.00266 2.04012 D86 0.00032 -0.00002 0.00000 0.00147 0.00147 0.00180 Item Value Threshold Converged? Maximum Force 0.000829 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.012612 0.001800 NO RMS Displacement 0.003044 0.001200 NO Predicted change in Energy=-6.728122D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586683 -1.131653 -0.318516 2 8 0 2.120478 0.015062 0.271323 3 6 0 1.564925 1.157199 -0.306489 4 6 0 0.492805 0.693716 -1.217922 5 6 0 0.506629 -0.679343 -1.225893 6 1 0 0.155578 1.328737 -2.001287 7 1 0 0.182664 -1.312153 -2.016589 8 8 0 1.941046 2.254106 -0.034083 9 8 0 1.983486 -2.223817 -0.056579 10 6 0 -2.164586 -0.718685 -0.669097 11 6 0 -1.214559 -1.380349 0.063372 12 6 0 -1.236198 1.345087 0.082793 13 6 0 -2.176022 0.678842 -0.658833 14 1 0 -2.734301 -1.244341 -1.411225 15 1 0 -1.079131 -2.438358 -0.061915 16 1 0 -1.118249 2.406947 -0.026708 17 1 0 -2.754418 1.206003 -1.393147 18 6 0 -0.753631 -0.802897 1.390270 19 1 0 0.208905 -1.196608 1.677927 20 1 0 -1.461061 -1.157683 2.132188 21 6 0 -0.764848 0.755852 1.401020 22 1 0 0.192422 1.159116 1.692851 23 1 0 -1.475885 1.090122 2.148952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395637 0.000000 3 C 2.288987 1.395343 0.000000 4 C 2.310297 2.308190 1.481543 0.000000 5 C 1.481363 2.308325 2.310451 1.373151 0.000000 6 H 3.306554 3.278923 2.210889 1.063313 2.181022 7 H 2.210724 3.278897 3.306477 2.181184 1.063297 8 O 3.416115 2.266889 1.191166 2.435917 3.476073 9 O 1.191169 2.266906 3.415979 3.476038 2.435940 10 C 3.790181 4.447982 4.190427 3.059054 2.728911 11 C 2.838071 3.621172 3.781730 2.976332 2.261880 12 C 3.776764 3.615492 2.834278 2.259557 2.974630 13 C 4.189470 4.445864 3.787830 2.726801 3.059875 14 H 4.458432 5.290174 5.046899 3.769304 3.295026 15 H 2.979914 4.045715 4.469774 3.690152 2.638866 16 H 4.463575 4.037238 2.973142 2.636219 3.688286 17 H 5.046249 5.287098 4.454204 3.292051 3.770534 18 C 2.916350 3.190862 3.478027 3.255168 2.906515 19 H 2.426577 2.664730 3.364090 3.469851 2.964519 20 H 3.910929 4.203042 4.523539 4.297500 3.921392 21 C 3.471192 3.185920 2.916249 2.905927 3.252247 22 H 3.352191 2.654618 2.425103 2.963010 3.463773 23 H 4.517079 4.197031 3.908991 3.920296 4.295456 6 7 8 9 10 6 H 0.000000 7 H 2.641073 0.000000 8 O 2.813201 4.443021 0.000000 9 O 4.443397 2.813490 4.478180 0.000000 10 C 3.368950 2.770834 5.108517 4.455008 0.000000 11 C 3.671408 2.506615 4.814209 3.309579 1.369986 12 C 2.506132 3.671716 3.306789 4.808624 2.384617 13 C 2.767834 3.372085 4.452193 5.107802 1.397611 14 H 3.914116 2.979891 5.999544 5.005192 1.073147 15 H 4.413239 2.584804 5.580454 3.070126 2.122301 16 H 2.585369 4.414035 3.063120 5.573654 3.358133 17 H 2.975394 3.918703 4.999296 5.999817 2.139292 18 C 4.107698 3.569688 4.316866 3.406493 2.497774 19 H 4.462827 3.696415 4.223591 2.685667 3.372001 20 H 5.087378 4.465203 5.282742 4.218085 2.921449 21 C 3.570865 4.105419 3.409714 4.307709 2.901535 22 H 3.698214 4.457265 2.690537 4.208640 3.828893 23 H 4.465769 5.086594 4.218521 5.273879 3.418697 11 12 13 14 15 11 C 0.000000 12 C 2.725592 0.000000 13 C 2.384588 1.370096 0.000000 14 H 2.121921 3.343882 2.139253 0.000000 15 H 1.073974 3.789468 3.358038 2.446611 0.000000 16 H 3.789591 1.073987 2.122455 4.226159 4.845591 17 H 3.343924 2.121965 1.073153 2.450493 4.226125 18 C 1.518737 2.560508 2.901305 3.459234 2.211227 19 H 2.160278 3.330614 3.829574 4.267037 2.495602 20 H 2.095314 3.242597 3.416693 3.766221 2.569064 21 C 2.560253 1.518911 2.498066 3.973441 3.527312 22 H 3.329217 2.160515 3.372034 4.896693 4.199747 23 H 3.243634 2.095583 2.922841 4.439390 4.182764 16 17 18 19 20 16 H 0.000000 17 H 2.446726 0.000000 18 C 3.527587 3.973189 0.000000 19 H 4.201515 4.897480 1.078995 0.000000 20 H 4.181499 4.437089 1.084791 1.731084 0.000000 21 C 2.211202 3.459536 1.558826 2.199312 2.163546 22 H 2.496362 4.267253 2.199106 2.355829 2.880031 23 H 2.568157 3.767564 2.163509 2.879152 2.247916 21 22 23 21 C 0.000000 22 H 1.078960 0.000000 23 H 1.084764 1.730907 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435452 1.146433 -0.205890 2 8 0 -1.967084 0.003311 0.392811 3 6 0 -1.440302 -1.142549 -0.204256 4 6 0 -0.387010 -0.687395 -1.141475 5 6 0 -0.384891 0.685754 -1.143191 6 1 0 -0.077875 -1.322691 -1.936125 7 1 0 -0.074298 1.318377 -1.939382 8 8 0 -1.822042 -2.236243 0.073205 9 8 0 -1.812398 2.241926 0.071038 10 6 0 2.300250 0.691435 -0.656422 11 6 0 1.377550 1.360741 0.103523 12 6 0 1.367641 -1.364823 0.110678 13 6 0 2.295517 -0.706162 -0.652457 14 1 0 2.856503 1.213829 -1.410963 15 1 0 1.251342 2.420820 -0.013632 16 1 0 1.234391 -2.424723 -0.000249 17 1 0 2.848272 -1.236641 -1.403930 18 6 0 0.944725 0.782602 1.439554 19 1 0 -0.005263 1.186166 1.754023 20 1 0 1.675439 1.125714 2.164194 21 6 0 0.937890 -0.776205 1.443320 22 1 0 -0.016096 -1.169634 1.758404 23 1 0 1.664265 -1.122164 2.170921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023019 0.9008604 0.6865699 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2874458409 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001156 -0.000357 -0.000843 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603591031 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013013 0.000011128 0.000020914 2 8 0.000025770 -0.000042605 0.000013653 3 6 -0.000027349 0.000036508 -0.000061092 4 6 0.000013416 -0.000034161 0.000008694 5 6 -0.000030288 -0.000003366 0.000010393 6 1 0.000028204 -0.000000222 -0.000010596 7 1 -0.000020554 0.000007873 -0.000007462 8 8 -0.000008711 -0.000000095 0.000020160 9 8 -0.000009462 0.000002816 -0.000003276 10 6 -0.000005709 0.000017675 -0.000014075 11 6 0.000026877 -0.000002070 -0.000025482 12 6 -0.000027462 0.000005999 0.000028271 13 6 0.000021504 -0.000013593 0.000014523 14 1 0.000008669 -0.000000482 -0.000006830 15 1 0.000003075 0.000000185 0.000003151 16 1 -0.000006581 -0.000001334 -0.000003748 17 1 -0.000002628 -0.000001471 0.000005451 18 6 -0.000014676 0.000009757 0.000000012 19 1 -0.000003511 0.000000859 0.000000499 20 1 0.000022152 -0.000002818 0.000011144 21 6 -0.000001158 0.000012040 -0.000004199 22 1 0.000000181 -0.000009466 0.000009310 23 1 -0.000004773 0.000006842 -0.000009414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061092 RMS 0.000016922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042555 RMS 0.000007944 Search for a saddle point. Step number 57 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 24 25 26 27 29 30 34 35 37 43 44 45 46 48 49 50 51 52 53 55 56 57 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 0 0 0 Eigenvalues --- -0.05174 0.00077 0.00382 0.00906 0.01131 Eigenvalues --- 0.01461 0.01663 0.01916 0.02274 0.02310 Eigenvalues --- 0.02665 0.03106 0.03502 0.03636 0.04378 Eigenvalues --- 0.04533 0.05249 0.05275 0.05455 0.05964 Eigenvalues --- 0.06195 0.06919 0.07174 0.07442 0.08109 Eigenvalues --- 0.08539 0.09182 0.09659 0.10323 0.10915 Eigenvalues --- 0.12174 0.12750 0.14307 0.14626 0.15456 Eigenvalues --- 0.15916 0.20553 0.22244 0.24048 0.24917 Eigenvalues --- 0.24955 0.27840 0.29479 0.29995 0.31018 Eigenvalues --- 0.34925 0.35798 0.35860 0.35875 0.35902 Eigenvalues --- 0.36009 0.36036 0.36271 0.36735 0.37056 Eigenvalues --- 0.37080 0.43094 0.44120 0.45658 0.57425 Eigenvalues --- 0.61374 1.10360 1.118551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 D18 1 0.58415 0.56027 0.14988 -0.14606 -0.13670 D20 R17 D67 D49 D46 1 0.13129 -0.12503 0.12366 -0.11782 -0.11721 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07394 -0.00597 0.00000 -0.05174 2 R2 -0.00086 0.00765 -0.00002 0.00077 3 R3 -0.00011 -0.00631 0.00001 0.00382 4 R4 0.07404 -0.00241 0.00002 0.00906 5 R5 -0.00110 0.00530 0.00001 0.01131 6 R6 -0.00011 -0.00606 -0.00001 0.01461 7 R7 -0.00256 -0.14606 0.00001 0.01663 8 R8 0.00105 -0.00420 -0.00001 0.01916 9 R9 -0.39483 0.58415 0.00000 0.02274 10 R10 0.00105 -0.00549 0.00000 0.02310 11 R11 -0.41431 0.56027 0.00000 0.02665 12 R12 0.01392 -0.11340 0.00000 0.03106 13 R13 -0.24275 0.14988 0.00000 0.03502 14 R14 -0.00011 0.00188 0.00000 0.03636 15 R15 0.00035 -0.00095 0.00000 0.04378 16 R16 -0.02434 -0.00759 -0.00001 0.04533 17 R17 0.01453 -0.12503 0.00002 0.05249 18 R18 0.00035 -0.00122 -0.00001 0.05275 19 R19 -0.02369 -0.00403 -0.00001 0.05455 20 R20 -0.00011 0.00166 -0.00003 0.05964 21 R21 0.00025 0.00091 0.00002 0.06195 22 R22 -0.00020 -0.00057 0.00002 0.06919 23 R23 -0.08605 0.01421 0.00000 0.07174 24 R24 0.00026 0.00082 0.00000 0.07442 25 R25 -0.00020 -0.00010 0.00002 0.08109 26 A1 -0.07483 -0.00651 -0.00002 0.08539 27 A2 0.06432 0.00396 -0.00001 0.09182 28 A3 0.00850 0.00292 -0.00001 0.09659 29 A4 0.04642 -0.01968 -0.00002 0.10323 30 A5 -0.07526 -0.00558 0.00001 0.10915 31 A6 0.06454 0.00122 0.00000 0.12174 32 A7 0.00871 0.00451 -0.00002 0.12750 33 A8 0.03687 0.01904 0.00001 0.14307 34 A9 -0.14508 0.01240 0.00001 0.14626 35 A10 0.04316 -0.05205 -0.00001 0.15456 36 A11 0.06254 0.02500 0.00000 0.15916 37 A12 0.04144 -0.01099 -0.00001 0.20553 38 A13 -0.00242 -0.05689 0.00002 0.22244 39 A14 0.03621 0.02058 0.00000 0.24048 40 A15 -0.14266 0.01715 0.00001 0.24917 41 A16 0.04932 -0.05661 0.00002 0.24955 42 A17 0.06117 0.02286 0.00001 0.27840 43 A18 0.02392 -0.00952 0.00001 0.29479 44 A19 0.00844 -0.06226 0.00001 0.29995 45 A20 0.05506 0.01552 -0.00001 0.31018 46 A21 -0.00849 0.00740 0.00000 0.34925 47 A22 -0.04908 -0.02235 -0.00001 0.35798 48 A23 0.02432 -0.04090 0.00000 0.35860 49 A24 0.03123 -0.02534 0.00001 0.35875 50 A25 0.02882 -0.05323 0.00000 0.35902 51 A26 0.06831 0.01244 0.00000 0.36009 52 A27 -0.13031 0.02622 0.00000 0.36036 53 A28 0.02690 0.01058 0.00000 0.36271 54 A29 0.01602 -0.04481 0.00000 0.36735 55 A30 0.04788 -0.01545 0.00000 0.37056 56 A31 0.02145 -0.06061 0.00000 0.37080 57 A32 0.06877 0.01002 0.00001 0.43094 58 A33 -0.13153 0.02815 0.00003 0.44120 59 A34 0.02734 0.01172 -0.00002 0.45658 60 A35 0.05567 0.01905 -0.00004 0.57425 61 A36 -0.04913 -0.02040 0.00001 0.61374 62 A37 -0.00909 0.00748 -0.00001 1.10360 63 A38 0.01859 0.00655 0.00000 1.11855 64 A39 0.01495 -0.01858 0.000001000.00000 65 A40 0.02347 0.01873 0.000001000.00000 66 A41 -0.00098 0.00155 0.000001000.00000 67 A42 -0.04560 0.00201 0.000001000.00000 68 A43 -0.00932 -0.01320 0.000001000.00000 69 A44 0.02420 0.02009 0.000001000.00000 70 A45 0.01792 0.01055 0.000001000.00000 71 A46 0.01515 -0.01724 0.000001000.00000 72 A47 -0.04549 0.00070 0.000001000.00000 73 A48 -0.00985 -0.01732 0.000001000.00000 74 A49 -0.00087 -0.00005 0.000001000.00000 75 D1 -0.22587 0.06015 0.000001000.00000 76 D2 -0.12149 0.04090 0.000001000.00000 77 D3 0.13362 -0.03633 0.000001000.00000 78 D4 0.06331 0.09358 0.000001000.00000 79 D5 0.07985 -0.00899 0.000001000.00000 80 D6 0.01705 -0.01470 0.000001000.00000 81 D7 -0.05326 0.11521 0.000001000.00000 82 D8 -0.03672 0.01264 0.000001000.00000 83 D9 0.22594 -0.05842 0.000001000.00000 84 D10 0.12110 -0.05057 0.000001000.00000 85 D11 -0.13398 0.03179 0.000001000.00000 86 D12 -0.06354 -0.09016 0.000001000.00000 87 D13 -0.06366 0.00427 0.000001000.00000 88 D14 -0.01696 0.02304 0.000001000.00000 89 D15 0.05348 -0.09891 0.000001000.00000 90 D16 0.05336 -0.00448 0.000001000.00000 91 D17 0.00028 0.00280 0.000001000.00000 92 D18 0.14242 -0.13670 0.000001000.00000 93 D19 0.07975 -0.05652 0.000001000.00000 94 D20 -0.14330 0.13129 0.000001000.00000 95 D21 -0.00117 -0.00821 0.000001000.00000 96 D22 -0.06383 0.07197 0.000001000.00000 97 D23 -0.07959 0.05819 0.000001000.00000 98 D24 0.06255 -0.08131 0.000001000.00000 99 D25 -0.00012 -0.00112 0.000001000.00000 100 D26 0.01299 -0.00023 0.000001000.00000 101 D27 -0.06917 0.00169 0.000001000.00000 102 D28 -0.11474 0.00811 0.000001000.00000 103 D29 0.07889 -0.00210 0.000001000.00000 104 D30 -0.00327 -0.00018 0.000001000.00000 105 D31 -0.04885 0.00624 0.000001000.00000 106 D32 0.15646 -0.00133 0.000001000.00000 107 D33 0.07430 0.00059 0.000001000.00000 108 D34 0.02873 0.00701 0.000001000.00000 109 D35 -0.01327 0.00023 0.000001000.00000 110 D36 0.06735 -0.00012 0.000001000.00000 111 D37 0.11010 -0.00837 0.000001000.00000 112 D38 -0.07667 0.00186 0.000001000.00000 113 D39 0.00395 0.00151 0.000001000.00000 114 D40 0.04670 -0.00674 0.000001000.00000 115 D41 -0.15246 0.00508 0.000001000.00000 116 D42 -0.07184 0.00473 0.000001000.00000 117 D43 -0.02909 -0.00352 0.000001000.00000 118 D44 0.06130 -0.03588 0.000001000.00000 119 D45 -0.00361 0.01620 0.000001000.00000 120 D46 0.08348 -0.11721 0.000001000.00000 121 D47 0.04302 -0.03648 0.000001000.00000 122 D48 -0.02189 0.01559 0.000001000.00000 123 D49 0.06520 -0.11782 0.000001000.00000 124 D50 0.00066 -0.00231 0.000001000.00000 125 D51 -0.01200 0.02630 0.000001000.00000 126 D52 0.01307 -0.00596 0.000001000.00000 127 D53 0.00042 0.02265 0.000001000.00000 128 D54 -0.02300 0.01200 0.000001000.00000 129 D55 -0.03962 0.01742 0.000001000.00000 130 D56 -0.05064 0.03482 0.000001000.00000 131 D57 -0.03621 0.08563 0.000001000.00000 132 D58 -0.05283 0.09106 0.000001000.00000 133 D59 -0.06384 0.10845 0.000001000.00000 134 D60 0.03560 -0.04277 0.000001000.00000 135 D61 0.01898 -0.03735 0.000001000.00000 136 D62 0.00797 -0.01995 0.000001000.00000 137 D63 -0.07581 0.03174 0.000001000.00000 138 D64 -0.05736 0.00695 0.000001000.00000 139 D65 0.00362 -0.01159 0.000001000.00000 140 D66 0.02207 -0.03639 0.000001000.00000 141 D67 -0.08411 0.12366 0.000001000.00000 142 D68 -0.06566 0.09886 0.000001000.00000 143 D69 0.06579 -0.03399 0.000001000.00000 144 D70 0.03835 -0.00862 0.000001000.00000 145 D71 0.05489 -0.01319 0.000001000.00000 146 D72 0.06429 -0.11619 0.000001000.00000 147 D73 0.03685 -0.09082 0.000001000.00000 148 D74 0.05338 -0.09539 0.000001000.00000 149 D75 -0.00808 0.01309 0.000001000.00000 150 D76 -0.03552 0.03846 0.000001000.00000 151 D77 -0.01898 0.03390 0.000001000.00000 152 D78 -0.00039 0.00478 0.000001000.00000 153 D79 -0.00709 -0.02599 0.000001000.00000 154 D80 0.02622 -0.01570 0.000001000.00000 155 D81 0.00654 0.03014 0.000001000.00000 156 D82 -0.00016 -0.00063 0.000001000.00000 157 D83 0.03315 0.00966 0.000001000.00000 158 D84 -0.02666 0.02507 0.000001000.00000 159 D85 -0.03336 -0.00569 0.000001000.00000 160 D86 -0.00005 0.00460 0.000001000.00000 RFO step: Lambda0=2.271425062D-11 Lambda=-5.24212358D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00295765 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63737 -0.00001 0.00000 -0.00016 -0.00016 2.63721 R2 2.79937 0.00001 0.00000 0.00008 0.00008 2.79945 R3 2.25098 -0.00001 0.00000 -0.00001 -0.00001 2.25097 R4 2.63682 0.00004 0.00000 0.00019 0.00019 2.63701 R5 2.79971 -0.00002 0.00000 -0.00016 -0.00016 2.79955 R6 2.25098 0.00000 0.00000 0.00002 0.00002 2.25100 R7 2.59488 -0.00002 0.00000 -0.00009 -0.00010 2.59478 R8 2.00937 0.00000 0.00000 -0.00002 -0.00002 2.00935 R9 4.26994 0.00003 0.00000 0.00215 0.00215 4.27209 R10 2.00934 0.00001 0.00000 0.00005 0.00005 2.00939 R11 4.27433 -0.00004 0.00000 -0.00243 -0.00243 4.27191 R12 2.58890 0.00000 0.00000 0.00013 0.00013 2.58903 R13 2.64110 -0.00002 0.00000 -0.00006 -0.00006 2.64104 R14 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R15 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 R16 2.87000 0.00002 0.00000 0.00019 0.00019 2.87018 R17 2.58911 -0.00002 0.00000 -0.00020 -0.00020 2.58890 R18 2.02954 0.00000 0.00000 -0.00002 -0.00002 2.02952 R19 2.87033 -0.00001 0.00000 -0.00018 -0.00018 2.87015 R20 2.02796 0.00000 0.00000 -0.00002 -0.00002 2.02795 R21 2.03901 0.00000 0.00000 -0.00004 -0.00004 2.03896 R22 2.04996 -0.00001 0.00000 -0.00006 -0.00006 2.04989 R23 2.94575 0.00000 0.00000 0.00008 0.00008 2.94583 R24 2.03894 0.00000 0.00000 0.00001 0.00001 2.03895 R25 2.04991 0.00000 0.00000 0.00001 0.00001 2.04992 A1 1.86174 0.00001 0.00000 -0.00006 -0.00006 1.86168 A2 2.13294 0.00001 0.00000 0.00020 0.00020 2.13314 A3 2.28833 -0.00001 0.00000 -0.00014 -0.00014 2.28819 A4 1.92330 -0.00001 0.00000 -0.00004 -0.00004 1.92327 A5 1.86168 0.00000 0.00000 0.00008 0.00008 1.86176 A6 2.13335 -0.00001 0.00000 -0.00016 -0.00016 2.13318 A7 2.28799 0.00001 0.00000 0.00008 0.00008 2.28807 A8 1.88505 0.00001 0.00000 -0.00003 -0.00003 1.88502 A9 2.08967 -0.00001 0.00000 0.00014 0.00014 2.08980 A10 1.68043 0.00000 0.00000 0.00119 0.00120 1.68163 A11 2.20941 0.00000 0.00000 0.00011 0.00011 2.20952 A12 1.87475 -0.00001 0.00000 -0.00006 -0.00006 1.87469 A13 1.58005 0.00001 0.00000 -0.00135 -0.00135 1.57870 A14 1.88504 0.00000 0.00000 0.00006 0.00006 1.88510 A15 2.08969 0.00001 0.00000 -0.00008 -0.00008 2.08961 A16 1.68206 -0.00001 0.00000 -0.00136 -0.00136 1.68070 A17 2.20974 -0.00001 0.00000 -0.00031 -0.00031 2.20943 A18 1.87437 0.00001 0.00000 0.00014 0.00013 1.87450 A19 1.57837 0.00000 0.00000 0.00165 0.00165 1.58002 A20 2.07681 0.00000 0.00000 -0.00003 -0.00003 2.07678 A21 2.09591 0.00000 0.00000 -0.00012 -0.00012 2.09578 A22 2.08350 0.00000 0.00000 0.00004 0.00004 2.08354 A23 1.64412 0.00000 0.00000 -0.00052 -0.00052 1.64360 A24 1.71415 -0.00001 0.00000 -0.00005 -0.00005 1.71410 A25 1.72057 0.00001 0.00000 0.00082 0.00082 1.72139 A26 2.09540 0.00000 0.00000 -0.00001 -0.00001 2.09538 A27 2.08742 0.00000 0.00000 0.00011 0.00011 2.08752 A28 2.02441 0.00000 0.00000 -0.00019 -0.00019 2.02423 A29 1.64397 -0.00001 0.00000 0.00004 0.00004 1.64401 A30 1.71357 0.00001 0.00000 0.00027 0.00027 1.71384 A31 1.72167 0.00000 0.00000 -0.00062 -0.00062 1.72105 A32 2.09547 0.00000 0.00000 -0.00008 -0.00008 2.09539 A33 2.08748 0.00000 0.00000 -0.00004 -0.00004 2.08744 A34 2.02412 0.00000 0.00000 0.00024 0.00024 2.02437 A35 2.07671 0.00001 0.00000 0.00010 0.00010 2.07682 A36 2.08355 -0.00001 0.00000 -0.00004 -0.00004 2.08351 A37 2.09581 0.00000 0.00000 0.00000 0.00000 2.09580 A38 1.94435 0.00000 0.00000 0.00018 0.00018 1.94453 A39 1.84966 0.00001 0.00000 0.00006 0.00006 1.84972 A40 1.96497 0.00000 0.00000 0.00010 0.00009 1.96506 A41 1.85467 -0.00001 0.00000 -0.00019 -0.00019 1.85448 A42 1.94921 0.00000 0.00000 -0.00024 -0.00024 1.94897 A43 1.89402 0.00000 0.00000 0.00009 0.00009 1.89412 A44 1.96510 0.00000 0.00000 -0.00009 -0.00009 1.96500 A45 1.94450 0.00001 0.00000 -0.00010 -0.00010 1.94440 A46 1.84984 -0.00001 0.00000 -0.00007 -0.00007 1.84977 A47 1.94896 -0.00001 0.00000 0.00014 0.00014 1.94910 A48 1.89400 0.00001 0.00000 0.00020 0.00020 1.89420 A49 1.85447 0.00000 0.00000 -0.00007 -0.00007 1.85440 D1 -0.11720 0.00000 0.00000 -0.00043 -0.00043 -0.11763 D2 3.04228 0.00000 0.00000 -0.00034 -0.00034 3.04194 D3 0.06958 0.00000 0.00000 0.00140 0.00140 0.07098 D4 2.77818 0.00000 0.00000 0.00066 0.00066 2.77884 D5 -1.86156 -0.00001 0.00000 0.00177 0.00178 -1.85979 D6 -3.09210 0.00000 0.00000 0.00131 0.00131 -3.09079 D7 -0.38349 0.00000 0.00000 0.00056 0.00056 -0.38293 D8 1.25995 -0.00001 0.00000 0.00168 0.00168 1.26163 D9 0.11795 0.00000 0.00000 -0.00061 -0.00061 0.11734 D10 -3.04145 -0.00001 0.00000 -0.00081 -0.00081 -3.04227 D11 -0.07169 0.00000 0.00000 0.00151 0.00151 -0.07018 D12 -2.77951 0.00000 0.00000 0.00104 0.00104 -2.77847 D13 1.85923 -0.00001 0.00000 0.00190 0.00190 1.86113 D14 3.08989 0.00001 0.00000 0.00174 0.00174 3.09164 D15 0.38207 0.00001 0.00000 0.00128 0.00128 0.38335 D16 -1.26237 0.00000 0.00000 0.00213 0.00213 -1.26024 D17 0.00127 0.00000 0.00000 -0.00176 -0.00176 -0.00049 D18 -2.66919 0.00000 0.00000 -0.00103 -0.00103 -2.67022 D19 1.79815 -0.00001 0.00000 -0.00321 -0.00321 1.79494 D20 2.67099 0.00000 0.00000 -0.00125 -0.00125 2.66974 D21 0.00053 -0.00001 0.00000 -0.00053 -0.00053 0.00000 D22 -1.81532 -0.00001 0.00000 -0.00270 -0.00270 -1.81802 D23 -1.79393 0.00000 0.00000 -0.00306 -0.00306 -1.79700 D24 1.81879 0.00000 0.00000 -0.00234 -0.00234 1.81645 D25 0.00295 0.00000 0.00000 -0.00452 -0.00452 -0.00157 D26 -2.95172 -0.00001 0.00000 0.00361 0.00361 -2.94811 D27 1.21619 0.00000 0.00000 0.00364 0.00364 1.21983 D28 -0.84322 0.00000 0.00000 0.00347 0.00347 -0.83975 D29 -1.01218 0.00000 0.00000 0.00402 0.00402 -1.00817 D30 -3.12746 0.00001 0.00000 0.00404 0.00404 -3.12342 D31 1.09632 0.00000 0.00000 0.00387 0.00387 1.10019 D32 1.23715 0.00000 0.00000 0.00356 0.00356 1.24071 D33 -0.87813 0.00001 0.00000 0.00359 0.00359 -0.87454 D34 -2.93754 0.00000 0.00000 0.00342 0.00342 -2.93412 D35 2.94690 0.00000 0.00000 0.00370 0.00370 2.95060 D36 -1.22095 0.00000 0.00000 0.00356 0.00356 -1.21739 D37 0.83863 0.00000 0.00000 0.00356 0.00356 0.84219 D38 1.00685 0.00000 0.00000 0.00411 0.00411 1.01096 D39 3.12218 0.00000 0.00000 0.00398 0.00398 3.12616 D40 -1.10142 0.00000 0.00000 0.00397 0.00397 -1.09745 D41 -1.24205 0.00001 0.00000 0.00374 0.00374 -1.23831 D42 0.87329 0.00001 0.00000 0.00361 0.00361 0.87689 D43 2.93287 0.00001 0.00000 0.00360 0.00360 2.93647 D44 -1.17665 -0.00001 0.00000 -0.00067 -0.00067 -1.17732 D45 -2.95698 0.00000 0.00000 -0.00030 -0.00030 -2.95728 D46 0.60961 0.00000 0.00000 0.00000 0.00000 0.60961 D47 1.71603 -0.00001 0.00000 -0.00116 -0.00116 1.71487 D48 -0.06431 0.00000 0.00000 -0.00078 -0.00078 -0.06509 D49 -2.78090 0.00000 0.00000 -0.00049 -0.00049 -2.78139 D50 0.00073 0.00000 0.00000 -0.00108 -0.00108 -0.00035 D51 2.89458 0.00000 0.00000 -0.00082 -0.00082 2.89376 D52 -2.89374 0.00000 0.00000 -0.00058 -0.00058 -2.89431 D53 0.00011 0.00000 0.00000 -0.00031 -0.00031 -0.00020 D54 -1.03723 0.00000 0.00000 0.00180 0.00180 -1.03544 D55 -3.04714 0.00000 0.00000 0.00190 0.00190 -3.04525 D56 1.16809 0.00000 0.00000 0.00170 0.00170 1.16979 D57 -2.77980 0.00000 0.00000 0.00189 0.00189 -2.77792 D58 1.49347 0.00000 0.00000 0.00199 0.00199 1.49546 D59 -0.57448 0.00000 0.00000 0.00178 0.00178 -0.57269 D60 0.77007 0.00000 0.00000 0.00213 0.00213 0.77220 D61 -1.23984 0.00000 0.00000 0.00223 0.00223 -1.23761 D62 2.97539 0.00000 0.00000 0.00203 0.00203 2.97742 D63 1.17769 0.00000 0.00000 -0.00047 -0.00047 1.17722 D64 -1.71438 0.00000 0.00000 -0.00073 -0.00073 -1.71511 D65 2.95728 -0.00001 0.00000 -0.00014 -0.00014 2.95713 D66 0.06521 0.00000 0.00000 -0.00040 -0.00040 0.06481 D67 -0.60978 0.00000 0.00000 0.00024 0.00024 -0.60954 D68 2.78133 0.00000 0.00000 -0.00002 -0.00002 2.78132 D69 -1.17077 0.00001 0.00000 0.00187 0.00187 -1.16890 D70 1.03445 0.00000 0.00000 0.00190 0.00190 1.03635 D71 3.04431 0.00000 0.00000 0.00172 0.00172 3.04604 D72 0.57232 0.00000 0.00000 0.00153 0.00153 0.57384 D73 2.77754 -0.00001 0.00000 0.00156 0.00156 2.77909 D74 -1.49579 -0.00001 0.00000 0.00138 0.00138 -1.49441 D75 -2.97792 0.00000 0.00000 0.00183 0.00183 -2.97609 D76 -0.77270 0.00000 0.00000 0.00186 0.00186 -0.77084 D77 1.23716 0.00000 0.00000 0.00168 0.00168 1.23884 D78 0.00151 0.00000 0.00000 -0.00231 -0.00231 -0.00080 D79 -2.20131 0.00000 0.00000 -0.00221 -0.00221 -2.20352 D80 2.04355 0.00000 0.00000 -0.00233 -0.00233 2.04122 D81 2.20422 0.00000 0.00000 -0.00218 -0.00218 2.20203 D82 0.00140 0.00000 0.00000 -0.00208 -0.00208 -0.00069 D83 -2.03693 0.00000 0.00000 -0.00220 -0.00220 -2.03913 D84 -2.04024 -0.00001 0.00000 -0.00250 -0.00250 -2.04274 D85 2.04012 -0.00001 0.00000 -0.00240 -0.00240 2.03773 D86 0.00180 -0.00001 0.00000 -0.00252 -0.00252 -0.00072 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.011846 0.001800 NO RMS Displacement 0.002958 0.001200 NO Predicted change in Energy=-2.618722D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.585697 -1.134584 -0.321509 2 8 0 2.120463 0.010111 0.271165 3 6 0 1.565674 1.154231 -0.303695 4 6 0 0.493672 0.693990 -1.216772 5 6 0 0.505459 -0.679021 -1.227108 6 1 0 0.157668 1.330950 -1.999075 7 1 0 0.180308 -1.309736 -2.019023 8 8 0 1.942270 2.250120 -0.027819 9 8 0 1.981731 -2.227799 -0.062848 10 6 0 -2.163665 -0.719564 -0.668502 11 6 0 -1.212631 -1.379584 0.064274 12 6 0 -1.238032 1.345874 0.082067 13 6 0 -2.176523 0.677928 -0.659522 14 1 0 -2.732732 -1.246521 -1.410211 15 1 0 -1.076343 -2.437622 -0.059883 16 1 0 -1.121141 2.407727 -0.028540 17 1 0 -2.755131 1.203788 -1.394589 18 6 0 -0.751684 -0.800490 1.390562 19 1 0 0.212190 -1.191460 1.677393 20 1 0 -1.457214 -1.156964 2.133429 21 6 0 -0.766813 0.758270 1.400961 22 1 0 0.189071 1.164133 1.693751 23 1 0 -1.479558 1.091124 2.147905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395551 0.000000 3 C 2.288971 1.395444 0.000000 4 C 2.310345 2.308266 1.481458 0.000000 5 C 1.481405 2.308238 2.310316 1.373101 0.000000 6 H 3.306411 3.278898 2.210888 1.063305 2.181027 7 H 2.210735 3.278896 3.306467 2.180992 1.063322 8 O 3.416082 2.266888 1.191178 2.435894 3.476002 9 O 1.191162 2.266948 3.416026 3.476019 2.435897 10 C 3.788187 4.446251 4.189529 3.059440 2.727252 11 C 2.835400 3.617122 3.778173 2.975274 2.260595 12 C 3.780078 3.619325 2.836601 2.260694 2.975551 13 C 4.189719 4.447049 3.789131 2.727770 3.058838 14 H 4.454955 5.287688 5.046214 3.769972 3.292637 15 H 2.975368 4.039871 4.465546 3.689219 2.637649 16 H 4.467747 4.043066 2.977572 2.637501 3.689229 17 H 5.046015 5.288763 4.456665 3.293363 3.768881 18 C 2.916531 3.187374 3.472980 3.253087 2.906434 19 H 2.425977 2.657584 3.355427 3.465594 2.963904 20 H 3.909799 4.198793 4.518744 4.296025 3.920934 21 C 3.476219 3.189443 2.916013 2.906111 3.254417 22 H 3.360943 2.661915 2.425886 2.963943 3.468247 23 H 4.521899 4.201297 3.909957 3.920766 4.297025 6 7 8 9 10 6 H 0.000000 7 H 2.640859 0.000000 8 O 2.813455 4.443194 0.000000 9 O 4.443071 2.813287 4.478229 0.000000 10 C 3.370996 2.768830 5.107660 4.452628 0.000000 11 C 3.671801 2.507047 4.810055 3.307504 1.370056 12 C 2.505864 3.671313 3.308180 4.812381 2.384572 13 C 2.769348 3.369526 4.453682 5.107871 1.397580 14 H 3.917209 2.976651 5.999429 5.000445 1.073151 15 H 4.414226 2.586413 5.575659 3.065265 2.122360 16 H 2.584146 4.413086 3.067462 5.578269 3.358028 17 H 2.977578 3.914655 5.002844 5.998932 2.139232 18 C 4.106044 3.571164 4.309920 3.408983 2.497996 19 H 4.458917 3.698445 4.212528 2.689556 3.372031 20 H 5.086762 4.466282 5.275955 4.218609 2.922535 21 C 3.569717 4.107308 3.406782 4.314376 2.901356 22 H 3.696725 4.461479 2.686424 4.219535 3.829350 23 H 4.464916 5.087493 4.217340 5.280455 3.417418 11 12 13 14 15 11 C 0.000000 12 C 2.725634 0.000000 13 C 2.384601 1.369989 0.000000 14 H 2.121913 3.343880 2.139254 0.000000 15 H 1.073980 3.789609 3.358067 2.446575 0.000000 16 H 3.789552 1.073977 2.122303 4.226082 4.845657 17 H 3.343859 2.121860 1.073145 2.450461 4.226066 18 C 1.518836 2.560385 2.901505 3.459454 2.211197 19 H 2.160476 3.329605 3.829064 4.267188 2.496269 20 H 2.095419 3.243505 3.418304 3.767273 2.568221 21 C 2.560450 1.518818 2.497864 3.973249 3.527548 22 H 3.330234 2.160365 3.371990 4.897220 4.201088 23 H 3.243018 2.095452 2.922009 4.437930 4.181980 16 17 18 19 20 16 H 0.000000 17 H 2.446525 0.000000 18 C 3.527464 3.973411 0.000000 19 H 4.200252 4.896864 1.078973 0.000000 20 H 4.182591 4.438991 1.084757 1.730916 0.000000 21 C 2.211273 3.459335 1.558868 2.199161 2.163627 22 H 2.495889 4.267053 2.199247 2.355763 2.879421 23 H 2.568816 3.766835 2.163695 2.879859 2.248246 21 22 23 21 C 0.000000 22 H 1.078965 0.000000 23 H 1.084768 1.730869 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438824 1.143750 -0.204876 2 8 0 -1.967071 -0.001403 0.392739 3 6 0 -1.436759 -1.145221 -0.205354 4 6 0 -0.385381 -0.686138 -1.142673 5 6 0 -0.386386 0.686962 -1.142042 6 1 0 -0.075126 -1.319460 -1.938450 7 1 0 -0.077032 1.321399 -1.937305 8 8 0 -1.814803 -2.240287 0.071806 9 8 0 -1.819136 2.237940 0.072573 10 6 0 2.296698 0.702125 -0.653434 11 6 0 1.370532 1.363721 0.109167 12 6 0 1.374459 -1.361907 0.105139 13 6 0 2.298541 -0.695452 -0.655638 14 1 0 2.850357 1.230498 -1.405721 15 1 0 1.239556 2.423751 -0.003153 16 1 0 1.246170 -2.421896 -0.010596 17 1 0 2.853441 -1.219958 -1.409707 18 6 0 0.939850 0.777710 1.442571 19 1 0 -0.013000 1.173927 1.757643 20 1 0 1.667448 1.122711 2.169395 21 6 0 0.942703 -0.781154 1.440474 22 1 0 -0.008415 -1.181831 1.755110 23 1 0 1.672074 -1.125527 2.165835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022489 0.9009699 0.6866424 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3028547644 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001321 -0.000006 -0.001556 Ang= -0.23 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603591180 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013083 -0.000005974 0.000017003 2 8 0.000022005 -0.000037322 0.000006135 3 6 -0.000035467 0.000048294 -0.000024996 4 6 -0.000010920 0.000033686 -0.000002323 5 6 0.000016518 -0.000038871 -0.000008819 6 1 0.000020392 0.000000881 -0.000009830 7 1 -0.000012673 -0.000003801 0.000015139 8 8 0.000008123 -0.000008227 0.000004815 9 8 -0.000001317 0.000005152 0.000004730 10 6 0.000002705 0.000000706 0.000001589 11 6 -0.000016221 0.000004842 -0.000013400 12 6 0.000038758 0.000004433 0.000023129 13 6 -0.000035575 -0.000013297 -0.000015091 14 1 -0.000003025 0.000001624 0.000003881 15 1 0.000014587 0.000002218 -0.000009398 16 1 0.000001419 0.000000475 0.000010180 17 1 -0.000008906 -0.000000866 -0.000000388 18 6 0.000002585 0.000022671 -0.000004788 19 1 0.000004853 0.000003198 -0.000005103 20 1 -0.000008764 0.000005495 0.000010646 21 6 -0.000015214 -0.000009455 -0.000002625 22 1 0.000016890 0.000000130 -0.000006389 23 1 -0.000013837 -0.000015991 0.000005902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048294 RMS 0.000015950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040964 RMS 0.000008392 Search for a saddle point. Step number 58 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 24 25 26 27 29 30 34 35 37 43 44 45 46 48 49 50 51 52 53 55 56 57 58 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 0 0 0 0 Eigenvalues --- -0.05150 0.00109 0.00398 0.00889 0.01091 Eigenvalues --- 0.01450 0.01664 0.01914 0.02292 0.02309 Eigenvalues --- 0.02658 0.03104 0.03473 0.03618 0.04380 Eigenvalues --- 0.04525 0.05225 0.05280 0.05477 0.05888 Eigenvalues --- 0.06188 0.06910 0.07179 0.07441 0.08103 Eigenvalues --- 0.08517 0.09164 0.09672 0.10305 0.10919 Eigenvalues --- 0.12180 0.12744 0.14260 0.14619 0.15454 Eigenvalues --- 0.15918 0.20551 0.22284 0.24041 0.24916 Eigenvalues --- 0.24962 0.27865 0.29480 0.30005 0.31034 Eigenvalues --- 0.34922 0.35799 0.35862 0.35876 0.35904 Eigenvalues --- 0.36009 0.36036 0.36271 0.36742 0.37058 Eigenvalues --- 0.37081 0.43161 0.44241 0.45733 0.57411 Eigenvalues --- 0.61390 1.10360 1.118531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 D18 1 0.58178 0.56488 0.14891 -0.14426 -0.13812 D20 D67 R17 D46 D7 1 0.12932 0.12339 -0.12335 -0.11758 0.11687 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07390 -0.00648 -0.00001 -0.05150 2 R2 -0.00093 0.00800 0.00001 0.00109 3 R3 -0.00011 -0.00625 -0.00001 0.00398 4 R4 0.07406 -0.00188 0.00000 0.00889 5 R5 -0.00103 0.00566 0.00000 0.01091 6 R6 -0.00011 -0.00618 0.00000 0.01450 7 R7 -0.00254 -0.14426 -0.00001 0.01664 8 R8 0.00105 -0.00413 0.00000 0.01914 9 R9 -0.39489 0.58178 -0.00001 0.02292 10 R10 0.00105 -0.00572 0.00000 0.02309 11 R11 -0.41428 0.56488 0.00001 0.02658 12 R12 0.01388 -0.11410 0.00000 0.03104 13 R13 -0.24274 0.14891 0.00001 0.03473 14 R14 -0.00011 0.00178 -0.00001 0.03618 15 R15 0.00035 -0.00094 -0.00001 0.04380 16 R16 -0.02427 -0.00746 -0.00001 0.04525 17 R17 0.01459 -0.12335 -0.00002 0.05225 18 R18 0.00035 -0.00120 0.00001 0.05280 19 R19 -0.02376 -0.00397 -0.00001 0.05477 20 R20 -0.00011 0.00178 -0.00001 0.05888 21 R21 0.00026 0.00095 0.00002 0.06188 22 R22 -0.00020 -0.00007 0.00001 0.06910 23 R23 -0.08605 0.01237 0.00001 0.07179 24 R24 0.00026 0.00162 0.00000 0.07441 25 R25 -0.00020 0.00007 0.00000 0.08103 26 A1 -0.07490 -0.00663 0.00001 0.08517 27 A2 0.06435 0.00383 -0.00001 0.09164 28 A3 0.00854 0.00317 0.00000 0.09672 29 A4 0.04643 -0.01905 -0.00002 0.10305 30 A5 -0.07518 -0.00590 -0.00001 0.10919 31 A6 0.06449 0.00102 0.00000 0.12180 32 A7 0.00865 0.00506 -0.00001 0.12744 33 A8 0.03679 0.01871 -0.00001 0.14260 34 A9 -0.14506 0.01175 0.00000 0.14619 35 A10 0.04324 -0.05258 0.00000 0.15454 36 A11 0.06263 0.02454 0.00001 0.15918 37 A12 0.04140 -0.01115 0.00000 0.20551 38 A13 -0.00240 -0.05360 -0.00005 0.22284 39 A14 0.03629 0.02052 0.00000 0.24041 40 A15 -0.14269 0.01803 0.00001 0.24916 41 A16 0.04925 -0.05642 0.00001 0.24962 42 A17 0.06105 0.02327 -0.00002 0.27865 43 A18 0.02396 -0.01024 0.00001 0.29480 44 A19 0.00842 -0.06390 0.00002 0.30005 45 A20 0.05502 0.01563 0.00003 0.31034 46 A21 -0.00848 0.00773 -0.00001 0.34922 47 A22 -0.04904 -0.02234 0.00000 0.35799 48 A23 0.02437 -0.03945 0.00001 0.35862 49 A24 0.03124 -0.02597 0.00000 0.35876 50 A25 0.02881 -0.05563 0.00001 0.35904 51 A26 0.06834 0.01295 0.00000 0.36009 52 A27 -0.13031 0.02655 0.00000 0.36036 53 A28 0.02684 0.01041 0.00000 0.36271 54 A29 0.01599 -0.04322 0.00001 0.36742 55 A30 0.04787 -0.01505 0.00000 0.37058 56 A31 0.02143 -0.06049 0.00000 0.37081 57 A32 0.06874 0.01040 0.00003 0.43161 58 A33 -0.13152 0.02780 -0.00002 0.44241 59 A34 0.02738 0.01077 0.00002 0.45733 60 A35 0.05572 0.01868 -0.00003 0.57411 61 A36 -0.04915 -0.02050 0.00003 0.61390 62 A37 -0.00910 0.00814 0.00000 1.10360 63 A38 0.01860 0.00609 0.00000 1.11853 64 A39 0.01487 -0.01814 0.000001000.00000 65 A40 0.02356 0.01885 0.000001000.00000 66 A41 -0.00097 0.00180 0.000001000.00000 67 A42 -0.04566 0.00220 0.000001000.00000 68 A43 -0.00931 -0.01372 0.000001000.00000 69 A44 0.02411 0.02023 0.000001000.00000 70 A45 0.01790 0.00996 0.000001000.00000 71 A46 0.01522 -0.01691 0.000001000.00000 72 A47 -0.04542 0.00066 0.000001000.00000 73 A48 -0.00987 -0.01841 0.000001000.00000 74 A49 -0.00088 0.00128 0.000001000.00000 75 D1 -0.22580 0.05906 0.000001000.00000 76 D2 -0.12142 0.04027 0.000001000.00000 77 D3 0.13351 -0.03651 0.000001000.00000 78 D4 0.06323 0.09579 0.000001000.00000 79 D5 0.07980 -0.00845 0.000001000.00000 80 D6 0.01699 -0.01542 0.000001000.00000 81 D7 -0.05329 0.11687 0.000001000.00000 82 D8 -0.03673 0.01264 0.000001000.00000 83 D9 0.22600 -0.05651 0.000001000.00000 84 D10 0.12113 -0.04769 0.000001000.00000 85 D11 -0.13408 0.02988 0.000001000.00000 86 D12 -0.06360 -0.08911 0.000001000.00000 87 D13 -0.06371 0.00190 0.000001000.00000 88 D14 -0.01703 0.02006 0.000001000.00000 89 D15 0.05345 -0.09894 0.000001000.00000 90 D16 0.05335 -0.00793 0.000001000.00000 91 D17 0.00031 0.00408 0.000001000.00000 92 D18 0.14246 -0.13812 0.000001000.00000 93 D19 0.07971 -0.05533 0.000001000.00000 94 D20 -0.14328 0.12932 0.000001000.00000 95 D21 -0.00113 -0.01289 0.000001000.00000 96 D22 -0.06388 0.06991 0.000001000.00000 97 D23 -0.07964 0.06027 0.000001000.00000 98 D24 0.06250 -0.08193 0.000001000.00000 99 D25 -0.00025 0.00086 0.000001000.00000 100 D26 0.01280 -0.00050 0.000001000.00000 101 D27 -0.06934 0.00064 0.000001000.00000 102 D28 -0.11493 0.00790 0.000001000.00000 103 D29 0.07873 -0.00302 0.000001000.00000 104 D30 -0.00342 -0.00188 0.000001000.00000 105 D31 -0.04901 0.00539 0.000001000.00000 106 D32 0.15630 -0.00137 0.000001000.00000 107 D33 0.07415 -0.00022 0.000001000.00000 108 D34 0.02856 0.00704 0.000001000.00000 109 D35 -0.01344 -0.00154 0.000001000.00000 110 D36 0.06718 -0.00114 0.000001000.00000 111 D37 0.10991 -0.01035 0.000001000.00000 112 D38 -0.07684 0.00022 0.000001000.00000 113 D39 0.00379 0.00061 0.000001000.00000 114 D40 0.04651 -0.00860 0.000001000.00000 115 D41 -0.15261 0.00398 0.000001000.00000 116 D42 -0.07199 0.00437 0.000001000.00000 117 D43 -0.02926 -0.00484 0.000001000.00000 118 D44 0.06128 -0.03435 0.000001000.00000 119 D45 -0.00362 0.01747 0.000001000.00000 120 D46 0.08349 -0.11758 0.000001000.00000 121 D47 0.04302 -0.03294 0.000001000.00000 122 D48 -0.02188 0.01889 0.000001000.00000 123 D49 0.06523 -0.11617 0.000001000.00000 124 D50 0.00067 -0.00215 0.000001000.00000 125 D51 -0.01199 0.02740 0.000001000.00000 126 D52 0.01305 -0.00786 0.000001000.00000 127 D53 0.00039 0.02168 0.000001000.00000 128 D54 -0.02312 0.01292 0.000001000.00000 129 D55 -0.03973 0.01804 0.000001000.00000 130 D56 -0.05076 0.03573 0.000001000.00000 131 D57 -0.03628 0.08622 0.000001000.00000 132 D58 -0.05289 0.09133 0.000001000.00000 133 D59 -0.06392 0.10902 0.000001000.00000 134 D60 0.03551 -0.04390 0.000001000.00000 135 D61 0.01891 -0.03879 0.000001000.00000 136 D62 0.00788 -0.02109 0.000001000.00000 137 D63 -0.07582 0.03249 0.000001000.00000 138 D64 -0.05737 0.00686 0.000001000.00000 139 D65 0.00360 -0.00933 0.000001000.00000 140 D66 0.02205 -0.03496 0.000001000.00000 141 D67 -0.08413 0.12339 0.000001000.00000 142 D68 -0.06568 0.09776 0.000001000.00000 143 D69 0.06567 -0.03519 0.000001000.00000 144 D70 0.03823 -0.01025 0.000001000.00000 145 D71 0.05479 -0.01334 0.000001000.00000 146 D72 0.06424 -0.11554 0.000001000.00000 147 D73 0.03680 -0.09059 0.000001000.00000 148 D74 0.05336 -0.09369 0.000001000.00000 149 D75 -0.00817 0.01165 0.000001000.00000 150 D76 -0.03561 0.03659 0.000001000.00000 151 D77 -0.01906 0.03349 0.000001000.00000 152 D78 -0.00040 0.00378 0.000001000.00000 153 D79 -0.00706 -0.02627 0.000001000.00000 154 D80 0.02624 -0.01690 0.000001000.00000 155 D81 0.00656 0.02877 0.000001000.00000 156 D82 -0.00010 -0.00128 0.000001000.00000 157 D83 0.03320 0.00809 0.000001000.00000 158 D84 -0.02664 0.02381 0.000001000.00000 159 D85 -0.03330 -0.00625 0.000001000.00000 160 D86 0.00001 0.00312 0.000001000.00000 RFO step: Lambda0=8.524887116D-10 Lambda=-1.25616579D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088957 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63721 -0.00001 0.00000 0.00001 0.00001 2.63722 R2 2.79945 0.00002 0.00000 0.00004 0.00004 2.79949 R3 2.25097 0.00000 0.00000 0.00000 0.00000 2.25097 R4 2.63701 0.00004 0.00000 0.00004 0.00004 2.63704 R5 2.79955 -0.00001 0.00000 0.00000 0.00000 2.79955 R6 2.25100 0.00000 0.00000 -0.00001 -0.00001 2.25099 R7 2.59478 0.00004 0.00000 0.00009 0.00009 2.59488 R8 2.00935 0.00000 0.00000 0.00000 0.00000 2.00936 R9 4.27209 0.00002 0.00000 -0.00009 -0.00009 4.27200 R10 2.00939 -0.00001 0.00000 -0.00002 -0.00002 2.00937 R11 4.27191 -0.00001 0.00000 0.00030 0.00030 4.27221 R12 2.58903 0.00000 0.00000 -0.00002 -0.00002 2.58901 R13 2.64104 0.00000 0.00000 -0.00001 -0.00001 2.64104 R14 2.02796 0.00000 0.00000 -0.00001 -0.00001 2.02796 R15 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R16 2.87018 0.00000 0.00000 -0.00004 -0.00004 2.87015 R17 2.58890 0.00004 0.00000 0.00012 0.00012 2.58903 R18 2.02952 0.00000 0.00000 0.00000 0.00000 2.02953 R19 2.87015 -0.00001 0.00000 0.00000 0.00000 2.87015 R20 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R21 2.03896 0.00000 0.00000 0.00001 0.00001 2.03897 R22 2.04989 0.00001 0.00000 0.00003 0.00003 2.04993 R23 2.94583 -0.00003 0.00000 -0.00011 -0.00011 2.94572 R24 2.03895 0.00001 0.00000 0.00003 0.00003 2.03898 R25 2.04992 0.00001 0.00000 0.00001 0.00001 2.04993 A1 1.86168 0.00000 0.00000 0.00002 0.00002 1.86170 A2 2.13314 0.00000 0.00000 -0.00005 -0.00005 2.13310 A3 2.28819 0.00000 0.00000 0.00002 0.00002 2.28821 A4 1.92327 0.00001 0.00000 0.00003 0.00003 1.92329 A5 1.86176 0.00000 0.00000 -0.00002 -0.00002 1.86174 A6 2.13318 -0.00001 0.00000 -0.00001 -0.00001 2.13317 A7 2.28807 0.00001 0.00000 0.00003 0.00003 2.28810 A8 1.88502 0.00000 0.00000 0.00003 0.00003 1.88505 A9 2.08980 -0.00001 0.00000 -0.00005 -0.00005 2.08975 A10 1.68163 0.00000 0.00000 -0.00044 -0.00044 1.68118 A11 2.20952 0.00000 0.00000 0.00000 0.00000 2.20952 A12 1.87469 -0.00001 0.00000 -0.00008 -0.00008 1.87461 A13 1.57870 0.00001 0.00000 0.00049 0.00049 1.57919 A14 1.88510 0.00000 0.00000 -0.00004 -0.00004 1.88506 A15 2.08961 0.00000 0.00000 0.00006 0.00006 2.08967 A16 1.68070 0.00000 0.00000 0.00043 0.00043 1.68114 A17 2.20943 0.00000 0.00000 0.00009 0.00009 2.20952 A18 1.87450 0.00000 0.00000 0.00003 0.00003 1.87453 A19 1.58002 -0.00001 0.00000 -0.00060 -0.00060 1.57942 A20 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A21 2.09578 0.00000 0.00000 0.00003 0.00003 2.09582 A22 2.08354 0.00000 0.00000 -0.00001 -0.00001 2.08353 A23 1.64360 0.00002 0.00000 0.00030 0.00030 1.64390 A24 1.71410 -0.00001 0.00000 -0.00011 -0.00011 1.71399 A25 1.72139 -0.00001 0.00000 -0.00021 -0.00021 1.72118 A26 2.09538 0.00000 0.00000 0.00002 0.00002 2.09540 A27 2.08752 0.00000 0.00000 -0.00005 -0.00005 2.08747 A28 2.02423 0.00000 0.00000 0.00004 0.00004 2.02426 A29 1.64401 0.00001 0.00000 -0.00007 -0.00007 1.64394 A30 1.71384 0.00000 0.00000 -0.00002 -0.00002 1.71382 A31 1.72105 0.00000 0.00000 0.00017 0.00017 1.72122 A32 2.09539 0.00000 0.00000 0.00005 0.00005 2.09544 A33 2.08744 -0.00001 0.00000 0.00001 0.00001 2.08745 A34 2.02437 0.00000 0.00000 -0.00008 -0.00008 2.02429 A35 2.07682 -0.00001 0.00000 -0.00005 -0.00005 2.07676 A36 2.08351 0.00000 0.00000 0.00002 0.00002 2.08353 A37 2.09580 0.00001 0.00000 0.00002 0.00002 2.09582 A38 1.94453 0.00000 0.00000 -0.00008 -0.00008 1.94445 A39 1.84972 0.00000 0.00000 0.00004 0.00004 1.84976 A40 1.96506 0.00001 0.00000 -0.00002 -0.00002 1.96504 A41 1.85448 0.00000 0.00000 0.00008 0.00008 1.85456 A42 1.94897 0.00000 0.00000 0.00004 0.00004 1.94901 A43 1.89412 -0.00001 0.00000 -0.00005 -0.00005 1.89407 A44 1.96500 0.00000 0.00000 0.00004 0.00004 1.96504 A45 1.94440 -0.00001 0.00000 -0.00002 -0.00002 1.94438 A46 1.84977 0.00001 0.00000 0.00006 0.00006 1.84983 A47 1.94910 0.00000 0.00000 -0.00008 -0.00008 1.94902 A48 1.89420 -0.00001 0.00000 -0.00011 -0.00011 1.89408 A49 1.85440 0.00001 0.00000 0.00013 0.00013 1.85453 D1 -0.11763 0.00001 0.00000 0.00028 0.00028 -0.11735 D2 3.04194 0.00000 0.00000 0.00030 0.00030 3.04224 D3 0.07098 0.00000 0.00000 -0.00045 -0.00045 0.07053 D4 2.77884 0.00000 0.00000 -0.00020 -0.00020 2.77864 D5 -1.85979 -0.00001 0.00000 -0.00064 -0.00064 -1.86043 D6 -3.09079 0.00000 0.00000 -0.00048 -0.00048 -3.09127 D7 -0.38293 0.00000 0.00000 -0.00023 -0.00023 -0.38316 D8 1.26163 0.00000 0.00000 -0.00067 -0.00067 1.26096 D9 0.11734 0.00000 0.00000 -0.00002 -0.00002 0.11732 D10 -3.04227 0.00000 0.00000 0.00005 0.00005 -3.04222 D11 -0.07018 0.00000 0.00000 -0.00027 -0.00027 -0.07045 D12 -2.77847 0.00001 0.00000 -0.00022 -0.00022 -2.77869 D13 1.86113 -0.00001 0.00000 -0.00052 -0.00052 1.86060 D14 3.09164 0.00000 0.00000 -0.00035 -0.00035 3.09129 D15 0.38335 0.00000 0.00000 -0.00030 -0.00030 0.38305 D16 -1.26024 -0.00001 0.00000 -0.00060 -0.00060 -1.26085 D17 -0.00049 0.00000 0.00000 0.00044 0.00044 -0.00005 D18 -2.67022 0.00000 0.00000 0.00018 0.00018 -2.67005 D19 1.79494 0.00000 0.00000 0.00092 0.00092 1.79586 D20 2.66974 -0.00001 0.00000 0.00037 0.00037 2.67011 D21 0.00000 -0.00001 0.00000 0.00011 0.00011 0.00011 D22 -1.81802 0.00000 0.00000 0.00085 0.00085 -1.81717 D23 -1.79700 0.00000 0.00000 0.00096 0.00096 -1.79604 D24 1.81645 0.00000 0.00000 0.00070 0.00070 1.81715 D25 -0.00157 0.00001 0.00000 0.00144 0.00144 -0.00013 D26 -2.94811 0.00000 0.00000 -0.00112 -0.00112 -2.94923 D27 1.21983 -0.00001 0.00000 -0.00115 -0.00115 1.21867 D28 -0.83975 0.00000 0.00000 -0.00110 -0.00110 -0.84086 D29 -1.00817 0.00000 0.00000 -0.00128 -0.00128 -1.00944 D30 -3.12342 -0.00001 0.00000 -0.00131 -0.00131 -3.12473 D31 1.10019 -0.00001 0.00000 -0.00126 -0.00126 1.09893 D32 1.24071 0.00000 0.00000 -0.00110 -0.00110 1.23961 D33 -0.87454 0.00000 0.00000 -0.00113 -0.00113 -0.87567 D34 -2.93412 0.00000 0.00000 -0.00108 -0.00108 -2.93520 D35 2.95060 0.00000 0.00000 -0.00117 -0.00117 2.94943 D36 -1.21739 0.00000 0.00000 -0.00111 -0.00111 -1.21849 D37 0.84219 0.00000 0.00000 -0.00115 -0.00115 0.84104 D38 1.01096 0.00000 0.00000 -0.00130 -0.00130 1.00966 D39 3.12616 0.00000 0.00000 -0.00123 -0.00123 3.12493 D40 -1.09745 0.00000 0.00000 -0.00128 -0.00128 -1.09872 D41 -1.23831 0.00000 0.00000 -0.00116 -0.00116 -1.23946 D42 0.87689 0.00000 0.00000 -0.00109 -0.00109 0.87580 D43 2.93647 0.00000 0.00000 -0.00114 -0.00114 2.93533 D44 -1.17732 0.00000 0.00000 0.00013 0.00013 -1.17719 D45 -2.95728 0.00000 0.00000 0.00007 0.00007 -2.95721 D46 0.60961 0.00000 0.00000 0.00005 0.00005 0.60966 D47 1.71487 0.00000 0.00000 0.00026 0.00026 1.71513 D48 -0.06509 0.00000 0.00000 0.00020 0.00020 -0.06489 D49 -2.78139 0.00000 0.00000 0.00018 0.00018 -2.78121 D50 -0.00035 0.00000 0.00000 0.00027 0.00027 -0.00008 D51 2.89376 0.00000 0.00000 0.00019 0.00019 2.89395 D52 -2.89431 0.00000 0.00000 0.00013 0.00013 -2.89418 D53 -0.00020 0.00000 0.00000 0.00006 0.00006 -0.00015 D54 -1.03544 0.00001 0.00000 -0.00029 -0.00029 -1.03573 D55 -3.04525 0.00001 0.00000 -0.00036 -0.00036 -3.04561 D56 1.16979 0.00001 0.00000 -0.00032 -0.00032 1.16947 D57 -2.77792 0.00000 0.00000 -0.00051 -0.00051 -2.77842 D58 1.49546 -0.00001 0.00000 -0.00058 -0.00058 1.49488 D59 -0.57269 0.00000 0.00000 -0.00054 -0.00054 -0.57323 D60 0.77220 0.00000 0.00000 -0.00052 -0.00052 0.77167 D61 -1.23761 -0.00001 0.00000 -0.00060 -0.00060 -1.23821 D62 2.97742 -0.00001 0.00000 -0.00055 -0.00055 2.97687 D63 1.17722 0.00000 0.00000 0.00007 0.00007 1.17730 D64 -1.71511 0.00000 0.00000 0.00015 0.00015 -1.71496 D65 2.95713 0.00000 0.00000 0.00001 0.00001 2.95715 D66 0.06481 0.00000 0.00000 0.00009 0.00009 0.06489 D67 -0.60954 0.00000 0.00000 -0.00008 -0.00008 -0.60962 D68 2.78132 0.00000 0.00000 0.00000 0.00000 2.78131 D69 -1.16890 0.00000 0.00000 -0.00040 -0.00040 -1.16930 D70 1.03635 -0.00001 0.00000 -0.00049 -0.00049 1.03586 D71 3.04604 0.00000 0.00000 -0.00032 -0.00032 3.04571 D72 0.57384 0.00000 0.00000 -0.00039 -0.00039 0.57346 D73 2.77909 0.00000 0.00000 -0.00048 -0.00048 2.77862 D74 -1.49441 0.00001 0.00000 -0.00031 -0.00031 -1.49471 D75 -2.97609 0.00000 0.00000 -0.00045 -0.00045 -2.97654 D76 -0.77084 -0.00001 0.00000 -0.00054 -0.00054 -0.77138 D77 1.23884 0.00001 0.00000 -0.00037 -0.00037 1.23848 D78 -0.00080 0.00000 0.00000 0.00063 0.00063 -0.00017 D79 -2.20352 0.00000 0.00000 0.00069 0.00069 -2.20283 D80 2.04122 0.00000 0.00000 0.00066 0.00066 2.04187 D81 2.20203 0.00000 0.00000 0.00054 0.00054 2.20258 D82 -0.00069 0.00000 0.00000 0.00060 0.00060 -0.00008 D83 -2.03913 0.00000 0.00000 0.00056 0.00056 -2.03857 D84 -2.04274 -0.00001 0.00000 0.00063 0.00063 -2.04211 D85 2.03773 0.00000 0.00000 0.00069 0.00069 2.03841 D86 -0.00072 0.00000 0.00000 0.00065 0.00065 -0.00007 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004090 0.001800 NO RMS Displacement 0.000890 0.001200 YES Predicted change in Energy=-6.238465D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.585987 -1.133762 -0.320501 2 8 0 2.120552 0.011564 0.271148 3 6 0 1.565463 1.155104 -0.304621 4 6 0 0.493500 0.693848 -1.217227 5 6 0 0.505799 -0.679214 -1.226707 6 1 0 0.157182 1.330194 -1.999898 7 1 0 0.180923 -1.310617 -2.018173 8 8 0 1.941899 2.251290 -0.029724 9 8 0 1.982126 -2.226666 -0.060684 10 6 0 -2.163945 -0.719231 -0.668714 11 6 0 -1.213117 -1.379720 0.063888 12 6 0 -1.237572 1.345699 0.082388 13 6 0 -2.176460 0.678257 -0.659274 14 1 0 -2.733202 -1.245799 -1.410550 15 1 0 -1.077022 -2.437739 -0.060646 16 1 0 -1.120371 2.407560 -0.027821 17 1 0 -2.755040 1.204518 -1.394084 18 6 0 -0.752197 -0.801163 1.390396 19 1 0 0.211350 -1.192845 1.677372 20 1 0 -1.458206 -1.157244 2.133022 21 6 0 -0.766308 0.757546 1.401020 22 1 0 0.189997 1.162676 1.693507 23 1 0 -1.478606 1.090643 2.148294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395557 0.000000 3 C 2.289013 1.395463 0.000000 4 C 2.310369 2.308261 1.481456 0.000000 5 C 1.481428 2.308283 2.310380 1.373150 0.000000 6 H 3.306500 3.278910 2.210854 1.063306 2.181073 7 H 2.210786 3.278919 3.306508 2.181078 1.063312 8 O 3.416110 2.266895 1.191174 2.435908 3.476062 9 O 1.191164 2.266925 3.416063 3.476062 2.435931 10 C 3.788809 4.446832 4.189771 3.059358 2.727726 11 C 2.836059 3.618284 3.779106 2.975480 2.260756 12 C 3.779224 3.618361 2.836037 2.260645 2.975457 13 C 4.189771 4.446850 3.788819 2.727680 3.059284 14 H 4.456024 5.288477 5.046378 3.769775 3.293317 15 H 2.976490 4.041491 4.466628 3.689316 2.637694 16 H 4.466654 4.041504 2.976402 2.637437 3.689164 17 H 5.046251 5.288433 4.456020 3.293185 3.769553 18 C 2.916315 3.188405 3.474422 3.253692 2.906313 19 H 2.425822 2.659534 3.357794 3.466687 2.963814 20 H 3.909915 4.200023 4.520136 4.296494 3.920919 21 C 3.474762 3.188583 2.916234 2.906267 3.253842 22 H 3.358369 2.659926 2.425795 2.963830 3.466979 23 H 4.520471 4.200241 3.909898 3.920889 4.296614 6 7 8 9 10 6 H 0.000000 7 H 2.640981 0.000000 8 O 2.813400 4.443214 0.000000 9 O 4.443223 2.813405 4.478244 0.000000 10 C 3.370434 2.769329 5.107863 4.453310 0.000000 11 C 3.671590 2.506612 4.811146 3.307933 1.370046 12 C 2.506291 3.671580 3.307824 4.811312 2.384587 13 C 2.769148 3.370383 4.453274 5.107908 1.397576 14 H 3.916298 2.977504 5.999407 5.001855 1.073148 15 H 4.413760 2.585487 5.576901 3.066421 2.122361 16 H 2.584946 4.413582 3.066256 5.576973 3.358067 17 H 2.977220 3.916027 5.001844 5.999310 2.139244 18 C 4.106549 3.570519 4.311886 3.407964 2.497935 19 H 4.459930 3.697547 4.215571 2.687987 3.372011 20 H 5.087028 4.465724 5.277905 4.218044 2.922268 21 C 3.570295 4.106754 3.407739 4.312307 2.901389 22 H 3.697348 4.460251 2.687706 4.216225 3.829192 23 H 4.465499 5.087193 4.217904 5.278332 3.417729 11 12 13 14 15 11 C 0.000000 12 C 2.725592 0.000000 13 C 2.384589 1.370055 0.000000 14 H 2.121923 3.343895 2.139245 0.000000 15 H 1.073980 3.789543 3.358057 2.446608 0.000000 16 H 3.789526 1.073979 2.122392 4.226132 4.845604 17 H 3.343874 2.121936 1.073150 2.450470 4.226090 18 C 1.518816 2.560369 2.901440 3.459390 2.211202 19 H 2.160408 3.329798 3.829174 4.267136 2.496071 20 H 2.095443 3.243224 3.417875 3.767010 2.568492 21 C 2.560365 1.518817 2.497925 3.973284 3.527443 22 H 3.329891 2.160360 3.371997 4.897041 4.200640 23 H 3.243136 2.095500 2.922243 4.438281 4.182124 16 17 18 19 20 16 H 0.000000 17 H 2.446656 0.000000 18 C 3.527435 3.973345 0.000000 19 H 4.200486 4.897006 1.078977 0.000000 20 H 4.182248 4.438488 1.084774 1.730982 0.000000 21 C 2.211220 3.459400 1.558809 2.199139 2.163555 22 H 2.495951 4.267108 2.199152 2.355673 2.879544 23 H 2.568673 3.767054 2.163564 2.879589 2.248031 21 22 23 21 C 0.000000 22 H 1.078981 0.000000 23 H 1.084776 1.730969 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437915 1.144462 -0.205142 2 8 0 -1.967173 -0.000137 0.392652 3 6 0 -1.437728 -1.144551 -0.205111 4 6 0 -0.385876 -0.686532 -1.142415 5 6 0 -0.385975 0.686618 -1.142388 6 1 0 -0.075936 -1.320409 -1.937875 7 1 0 -0.076212 1.320572 -1.937864 8 8 0 -1.816761 -2.239226 0.072229 9 8 0 -1.817199 2.239018 0.072278 10 6 0 2.297709 0.699051 -0.654357 11 6 0 1.372403 1.362875 0.107332 12 6 0 1.372632 -1.362717 0.106961 13 6 0 2.297801 -0.698525 -0.654593 14 1 0 2.852107 1.225662 -1.407331 15 1 0 1.242690 2.422897 -0.006512 16 1 0 1.242969 -2.422707 -0.007234 17 1 0 2.852161 -1.224808 -1.407828 18 6 0 0.941128 0.779268 1.441576 19 1 0 -0.010990 1.177499 1.756338 20 1 0 1.669526 1.123913 2.167793 21 6 0 0.941385 -0.779541 1.441403 22 1 0 -0.010571 -1.178174 1.756157 23 1 0 1.669945 -1.124118 2.167493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022612 0.9009316 0.6866164 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2957132035 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000402 0.000007 0.000425 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603591246 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005962 0.000010526 0.000008916 2 8 0.000007466 -0.000027289 0.000004939 3 6 -0.000010517 0.000026175 -0.000025281 4 6 -0.000010178 -0.000014254 0.000013696 5 6 -0.000000900 0.000006769 0.000004642 6 1 0.000010954 0.000000368 -0.000006663 7 1 -0.000003644 0.000000839 0.000000908 8 8 -0.000001096 -0.000006208 0.000004635 9 8 -0.000001787 0.000000837 -0.000002107 10 6 0.000002657 -0.000004501 -0.000001161 11 6 -0.000004321 -0.000003909 -0.000005525 12 6 -0.000009410 -0.000005247 -0.000009106 13 6 0.000012009 0.000011854 0.000005536 14 1 -0.000000295 0.000000483 -0.000000482 15 1 0.000006335 0.000001421 -0.000003993 16 1 -0.000001163 -0.000000476 0.000000548 17 1 -0.000004680 -0.000000703 0.000004462 18 6 -0.000001424 -0.000001605 -0.000001053 19 1 -0.000003557 -0.000002883 0.000002534 20 1 0.000004234 -0.000001178 0.000002249 21 6 0.000006050 0.000008225 0.000001098 22 1 -0.000003340 -0.000001307 0.000005329 23 1 0.000000647 0.000002060 -0.000004121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027289 RMS 0.000007833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021346 RMS 0.000003130 Search for a saddle point. Step number 59 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 24 25 26 27 29 30 34 35 37 43 44 45 46 48 49 50 51 52 53 55 56 57 58 59 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 0 0 0 0 0 Eigenvalues --- -0.05132 0.00069 0.00397 0.00901 0.01106 Eigenvalues --- 0.01453 0.01661 0.01921 0.02297 0.02322 Eigenvalues --- 0.02667 0.03098 0.03457 0.03614 0.04378 Eigenvalues --- 0.04527 0.05187 0.05291 0.05480 0.05817 Eigenvalues --- 0.06185 0.06897 0.07174 0.07440 0.08095 Eigenvalues --- 0.08499 0.09143 0.09682 0.10276 0.10925 Eigenvalues --- 0.12183 0.12734 0.14229 0.14614 0.15453 Eigenvalues --- 0.15920 0.20550 0.22317 0.24029 0.24912 Eigenvalues --- 0.24968 0.27888 0.29480 0.30010 0.31047 Eigenvalues --- 0.34924 0.35799 0.35864 0.35877 0.35906 Eigenvalues --- 0.36010 0.36036 0.36270 0.36742 0.37059 Eigenvalues --- 0.37083 0.43218 0.44322 0.45807 0.57387 Eigenvalues --- 0.61384 1.10360 1.118521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R11 R13 R7 D18 1 0.58092 0.56537 0.14785 -0.14484 -0.13723 D20 D67 R17 D46 D72 1 0.12873 0.12442 -0.12376 -0.11816 -0.11748 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07391 -0.00680 0.00000 -0.05132 2 R2 -0.00091 0.00778 0.00000 0.00069 3 R3 -0.00011 -0.00617 0.00000 0.00397 4 R4 0.07406 -0.00214 0.00000 0.00901 5 R5 -0.00105 0.00575 0.00000 0.01106 6 R6 -0.00011 -0.00617 0.00000 0.01453 7 R7 -0.00256 -0.14484 0.00000 0.01661 8 R8 0.00105 -0.00418 0.00000 0.01921 9 R9 -0.39486 0.58092 0.00000 0.02297 10 R10 0.00105 -0.00549 0.00000 0.02322 11 R11 -0.41426 0.56537 0.00000 0.02667 12 R12 0.01389 -0.11497 0.00000 0.03098 13 R13 -0.24275 0.14785 0.00000 0.03457 14 R14 -0.00011 0.00184 0.00000 0.03614 15 R15 0.00035 -0.00100 0.00000 0.04378 16 R16 -0.02429 -0.00694 0.00000 0.04527 17 R17 0.01456 -0.12376 -0.00001 0.05187 18 R18 0.00035 -0.00114 0.00000 0.05291 19 R19 -0.02374 -0.00335 0.00000 0.05480 20 R20 -0.00011 0.00159 -0.00001 0.05817 21 R21 0.00025 0.00086 0.00000 0.06185 22 R22 -0.00020 -0.00054 0.00000 0.06897 23 R23 -0.08604 0.01387 0.00000 0.07174 24 R24 0.00025 0.00127 0.00000 0.07440 25 R25 -0.00020 -0.00032 0.00000 0.08095 26 A1 -0.07488 -0.00661 0.00000 0.08499 27 A2 0.06434 0.00452 -0.00001 0.09143 28 A3 0.00852 0.00244 0.00000 0.09682 29 A4 0.04645 -0.01907 -0.00001 0.10276 30 A5 -0.07520 -0.00614 0.00000 0.10925 31 A6 0.06451 0.00172 0.00000 0.12183 32 A7 0.00867 0.00459 -0.00001 0.12734 33 A8 0.03683 0.01884 0.00000 0.14229 34 A9 -0.14508 0.01199 0.00000 0.14614 35 A10 0.04321 -0.05160 0.00000 0.15453 36 A11 0.06261 0.02392 0.00000 0.15920 37 A12 0.04141 -0.01103 0.00000 0.20550 38 A13 -0.00242 -0.05402 0.00001 0.22317 39 A14 0.03627 0.02043 0.00001 0.24029 40 A15 -0.14269 0.01814 0.00001 0.24912 41 A16 0.04926 -0.05599 0.00000 0.24968 42 A17 0.06110 0.02271 0.00001 0.27888 43 A18 0.02394 -0.01013 0.00000 0.29480 44 A19 0.00842 -0.06333 0.00000 0.30010 45 A20 0.05504 0.01582 -0.00001 0.31047 46 A21 -0.00848 0.00763 0.00001 0.34924 47 A22 -0.04906 -0.02226 0.00000 0.35799 48 A23 0.02436 -0.04036 0.00000 0.35864 49 A24 0.03123 -0.02530 0.00000 0.35877 50 A25 0.02881 -0.05562 0.00000 0.35906 51 A26 0.06833 0.01272 0.00000 0.36010 52 A27 -0.13032 0.02691 0.00000 0.36036 53 A28 0.02686 0.01038 0.00000 0.36270 54 A29 0.01599 -0.04359 0.00000 0.36742 55 A30 0.04786 -0.01471 0.00000 0.37059 56 A31 0.02143 -0.06114 0.00000 0.37083 57 A32 0.06876 0.01036 0.00000 0.43218 58 A33 -0.13153 0.02827 0.00001 0.44322 59 A34 0.02737 0.01063 -0.00001 0.45807 60 A35 0.05571 0.01934 -0.00002 0.57387 61 A36 -0.04915 -0.02101 0.00000 0.61384 62 A37 -0.00910 0.00792 0.00000 1.10360 63 A38 0.01860 0.00630 0.00000 1.11852 64 A39 0.01489 -0.01826 0.000001000.00000 65 A40 0.02353 0.01873 0.000001000.00000 66 A41 -0.00097 0.00105 0.000001000.00000 67 A42 -0.04564 0.00238 0.000001000.00000 68 A43 -0.00931 -0.01317 0.000001000.00000 69 A44 0.02414 0.01970 0.000001000.00000 70 A45 0.01791 0.01085 0.000001000.00000 71 A46 0.01520 -0.01777 0.000001000.00000 72 A47 -0.04544 0.00070 0.000001000.00000 73 A48 -0.00987 -0.01721 0.000001000.00000 74 A49 -0.00088 0.00049 0.000001000.00000 75 D1 -0.22584 0.05766 0.000001000.00000 76 D2 -0.12145 0.03945 0.000001000.00000 77 D3 0.13356 -0.03557 0.000001000.00000 78 D4 0.06328 0.09553 0.000001000.00000 79 D5 0.07983 -0.00778 0.000001000.00000 80 D6 0.01702 -0.01511 0.000001000.00000 81 D7 -0.05326 0.11600 0.000001000.00000 82 D8 -0.03671 0.01269 0.000001000.00000 83 D9 0.22601 -0.05525 0.000001000.00000 84 D10 0.12115 -0.04670 0.000001000.00000 85 D11 -0.13407 0.02923 0.000001000.00000 86 D12 -0.06361 -0.08911 0.000001000.00000 87 D13 -0.06371 0.00179 0.000001000.00000 88 D14 -0.01702 0.01970 0.000001000.00000 89 D15 0.05344 -0.09864 0.000001000.00000 90 D16 0.05334 -0.00774 0.000001000.00000 91 D17 0.00031 0.00391 0.000001000.00000 92 D18 0.14243 -0.13723 0.000001000.00000 93 D19 0.07972 -0.05501 0.000001000.00000 94 D20 -0.14326 0.12873 0.000001000.00000 95 D21 -0.00114 -0.01241 0.000001000.00000 96 D22 -0.06385 0.06980 0.000001000.00000 97 D23 -0.07962 0.05890 0.000001000.00000 98 D24 0.06251 -0.08223 0.000001000.00000 99 D25 -0.00021 -0.00002 0.000001000.00000 100 D26 0.01287 0.00003 0.000001000.00000 101 D27 -0.06929 0.00123 0.000001000.00000 102 D28 -0.11487 0.00871 0.000001000.00000 103 D29 0.07878 -0.00192 0.000001000.00000 104 D30 -0.00337 -0.00073 0.000001000.00000 105 D31 -0.04896 0.00676 0.000001000.00000 106 D32 0.15636 -0.00109 0.000001000.00000 107 D33 0.07420 0.00011 0.000001000.00000 108 D34 0.02862 0.00759 0.000001000.00000 109 D35 -0.01338 -0.00082 0.000001000.00000 110 D36 0.06724 -0.00075 0.000001000.00000 111 D37 0.10997 -0.00980 0.000001000.00000 112 D38 -0.07679 0.00086 0.000001000.00000 113 D39 0.00384 0.00093 0.000001000.00000 114 D40 0.04657 -0.00812 0.000001000.00000 115 D41 -0.15257 0.00492 0.000001000.00000 116 D42 -0.07195 0.00499 0.000001000.00000 117 D43 -0.02921 -0.00406 0.000001000.00000 118 D44 0.06130 -0.03447 0.000001000.00000 119 D45 -0.00362 0.01717 0.000001000.00000 120 D46 0.08347 -0.11816 0.000001000.00000 121 D47 0.04302 -0.03225 0.000001000.00000 122 D48 -0.02189 0.01939 0.000001000.00000 123 D49 0.06520 -0.11594 0.000001000.00000 124 D50 0.00067 -0.00205 0.000001000.00000 125 D51 -0.01200 0.02714 0.000001000.00000 126 D52 0.01307 -0.00854 0.000001000.00000 127 D53 0.00040 0.02066 0.000001000.00000 128 D54 -0.02309 0.01165 0.000001000.00000 129 D55 -0.03970 0.01762 0.000001000.00000 130 D56 -0.05073 0.03478 0.000001000.00000 131 D57 -0.03625 0.08593 0.000001000.00000 132 D58 -0.05286 0.09190 0.000001000.00000 133 D59 -0.06388 0.10905 0.000001000.00000 134 D60 0.03553 -0.04440 0.000001000.00000 135 D61 0.01892 -0.03843 0.000001000.00000 136 D62 0.00789 -0.02128 0.000001000.00000 137 D63 -0.07581 0.03264 0.000001000.00000 138 D64 -0.05735 0.00740 0.000001000.00000 139 D65 0.00360 -0.00903 0.000001000.00000 140 D66 0.02206 -0.03426 0.000001000.00000 141 D67 -0.08411 0.12442 0.000001000.00000 142 D68 -0.06565 0.09918 0.000001000.00000 143 D69 0.06570 -0.03643 0.000001000.00000 144 D70 0.03826 -0.01113 0.000001000.00000 145 D71 0.05481 -0.01520 0.000001000.00000 146 D72 0.06424 -0.11748 0.000001000.00000 147 D73 0.03680 -0.09218 0.000001000.00000 148 D74 0.05335 -0.09625 0.000001000.00000 149 D75 -0.00814 0.01041 0.000001000.00000 150 D76 -0.03558 0.03570 0.000001000.00000 151 D77 -0.01903 0.03163 0.000001000.00000 152 D78 -0.00039 0.00490 0.000001000.00000 153 D79 -0.00708 -0.02596 0.000001000.00000 154 D80 0.02624 -0.01639 0.000001000.00000 155 D81 0.00656 0.03022 0.000001000.00000 156 D82 -0.00012 -0.00064 0.000001000.00000 157 D83 0.03319 0.00893 0.000001000.00000 158 D84 -0.02664 0.02478 0.000001000.00000 159 D85 -0.03332 -0.00608 0.000001000.00000 160 D86 -0.00001 0.00349 0.000001000.00000 RFO step: Lambda0=1.763627439D-11 Lambda=-1.62415025D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040350 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63722 -0.00001 0.00000 -0.00002 -0.00002 2.63720 R2 2.79949 0.00000 0.00000 0.00001 0.00001 2.79950 R3 2.25097 0.00000 0.00000 0.00000 0.00000 2.25097 R4 2.63704 0.00002 0.00000 0.00005 0.00005 2.63709 R5 2.79955 -0.00001 0.00000 -0.00003 -0.00003 2.79951 R6 2.25099 0.00000 0.00000 -0.00001 -0.00001 2.25099 R7 2.59488 -0.00001 0.00000 -0.00005 -0.00005 2.59483 R8 2.00936 0.00000 0.00000 0.00001 0.00001 2.00936 R9 4.27200 0.00000 0.00000 0.00001 0.00001 4.27201 R10 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 R11 4.27221 -0.00001 0.00000 -0.00001 -0.00001 4.27220 R12 2.58901 0.00000 0.00000 -0.00001 -0.00001 2.58900 R13 2.64104 0.00000 0.00000 0.00002 0.00002 2.64106 R14 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R15 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R16 2.87015 0.00000 0.00000 0.00001 0.00001 2.87016 R17 2.58903 -0.00001 0.00000 -0.00005 -0.00005 2.58898 R18 2.02953 0.00000 0.00000 0.00000 0.00000 2.02952 R19 2.87015 0.00000 0.00000 0.00003 0.00003 2.87018 R20 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R21 2.03897 0.00000 0.00000 0.00000 0.00000 2.03897 R22 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R23 2.94572 0.00001 0.00000 0.00007 0.00007 2.94579 R24 2.03898 0.00000 0.00000 -0.00002 -0.00002 2.03896 R25 2.04993 0.00000 0.00000 -0.00001 -0.00001 2.04992 A1 1.86170 0.00000 0.00000 0.00002 0.00002 1.86172 A2 2.13310 0.00000 0.00000 0.00001 0.00001 2.13310 A3 2.28821 0.00000 0.00000 -0.00003 -0.00003 2.28818 A4 1.92329 0.00000 0.00000 -0.00002 -0.00002 1.92328 A5 1.86174 0.00000 0.00000 -0.00002 -0.00002 1.86172 A6 2.13317 0.00000 0.00000 -0.00001 -0.00001 2.13316 A7 2.28810 0.00001 0.00000 0.00003 0.00003 2.28813 A8 1.88505 0.00000 0.00000 0.00004 0.00004 1.88509 A9 2.08975 0.00000 0.00000 -0.00006 -0.00006 2.08969 A10 1.68118 0.00000 0.00000 -0.00012 -0.00012 1.68106 A11 2.20952 0.00000 0.00000 -0.00002 -0.00002 2.20950 A12 1.87461 0.00000 0.00000 -0.00006 -0.00006 1.87454 A13 1.57919 0.00000 0.00000 0.00023 0.00023 1.57942 A14 1.88506 0.00000 0.00000 -0.00002 -0.00002 1.88505 A15 2.08967 0.00000 0.00000 0.00001 0.00001 2.08968 A16 1.68114 0.00000 0.00000 0.00017 0.00017 1.68131 A17 2.20952 0.00000 0.00000 -0.00002 -0.00002 2.20950 A18 1.87453 0.00000 0.00000 0.00008 0.00008 1.87461 A19 1.57942 0.00000 0.00000 -0.00016 -0.00016 1.57926 A20 2.07678 0.00000 0.00000 -0.00001 -0.00001 2.07677 A21 2.09582 0.00000 0.00000 0.00002 0.00002 2.09584 A22 2.08353 0.00000 0.00000 -0.00001 -0.00001 2.08352 A23 1.64390 0.00000 0.00000 0.00004 0.00004 1.64394 A24 1.71399 0.00000 0.00000 -0.00007 -0.00007 1.71392 A25 1.72118 0.00000 0.00000 -0.00001 -0.00001 1.72117 A26 2.09540 0.00000 0.00000 0.00002 0.00002 2.09542 A27 2.08747 0.00000 0.00000 -0.00004 -0.00004 2.08743 A28 2.02426 0.00000 0.00000 0.00003 0.00003 2.02429 A29 1.64394 0.00000 0.00000 -0.00008 -0.00008 1.64386 A30 1.71382 0.00000 0.00000 0.00002 0.00002 1.71384 A31 1.72122 0.00000 0.00000 -0.00001 -0.00001 1.72121 A32 2.09544 0.00000 0.00000 -0.00002 -0.00002 2.09542 A33 2.08745 0.00000 0.00000 0.00006 0.00006 2.08751 A34 2.02429 0.00000 0.00000 -0.00001 -0.00001 2.02428 A35 2.07676 0.00000 0.00000 0.00003 0.00003 2.07680 A36 2.08353 0.00000 0.00000 -0.00001 -0.00001 2.08352 A37 2.09582 0.00000 0.00000 -0.00001 -0.00001 2.09581 A38 1.94445 0.00000 0.00000 -0.00004 -0.00004 1.94441 A39 1.84976 0.00000 0.00000 0.00003 0.00003 1.84979 A40 1.96504 0.00000 0.00000 -0.00001 -0.00001 1.96503 A41 1.85456 0.00000 0.00000 -0.00006 -0.00006 1.85450 A42 1.94901 0.00000 0.00000 0.00003 0.00003 1.94904 A43 1.89407 0.00000 0.00000 0.00005 0.00005 1.89412 A44 1.96504 0.00000 0.00000 -0.00001 -0.00001 1.96503 A45 1.94438 0.00000 0.00000 0.00010 0.00010 1.94448 A46 1.84983 0.00000 0.00000 -0.00008 -0.00008 1.84976 A47 1.94902 0.00000 0.00000 0.00001 0.00001 1.94903 A48 1.89408 0.00000 0.00000 0.00001 0.00001 1.89410 A49 1.85453 0.00000 0.00000 -0.00005 -0.00005 1.85448 D1 -0.11735 0.00000 0.00000 0.00010 0.00010 -0.11725 D2 3.04224 0.00000 0.00000 0.00006 0.00006 3.04230 D3 0.07053 0.00000 0.00000 -0.00019 -0.00019 0.07033 D4 2.77864 0.00000 0.00000 -0.00026 -0.00026 2.77838 D5 -1.86043 0.00000 0.00000 -0.00035 -0.00035 -1.86077 D6 -3.09127 0.00000 0.00000 -0.00016 -0.00016 -3.09143 D7 -0.38316 0.00000 0.00000 -0.00022 -0.00022 -0.38338 D8 1.26096 0.00000 0.00000 -0.00031 -0.00031 1.26065 D9 0.11732 0.00000 0.00000 0.00003 0.00003 0.11735 D10 -3.04222 0.00000 0.00000 -0.00002 -0.00002 -3.04224 D11 -0.07045 0.00000 0.00000 -0.00016 -0.00016 -0.07060 D12 -2.77869 0.00000 0.00000 -0.00007 -0.00007 -2.77876 D13 1.86060 0.00000 0.00000 -0.00026 -0.00026 1.86034 D14 3.09129 0.00000 0.00000 -0.00009 -0.00009 3.09119 D15 0.38305 0.00000 0.00000 -0.00001 -0.00001 0.38304 D16 -1.26085 0.00000 0.00000 -0.00020 -0.00020 -1.26105 D17 -0.00005 0.00000 0.00000 0.00021 0.00021 0.00016 D18 -2.67005 0.00000 0.00000 0.00028 0.00028 -2.66977 D19 1.79586 0.00000 0.00000 0.00044 0.00044 1.79629 D20 2.67011 0.00000 0.00000 0.00011 0.00011 2.67022 D21 0.00011 0.00000 0.00000 0.00018 0.00018 0.00029 D22 -1.81717 0.00000 0.00000 0.00034 0.00034 -1.81683 D23 -1.79604 0.00000 0.00000 0.00036 0.00036 -1.79568 D24 1.81715 0.00000 0.00000 0.00042 0.00042 1.81757 D25 -0.00013 0.00000 0.00000 0.00058 0.00058 0.00045 D26 -2.94923 0.00000 0.00000 -0.00049 -0.00049 -2.94972 D27 1.21867 0.00000 0.00000 -0.00045 -0.00045 1.21822 D28 -0.84086 0.00000 0.00000 -0.00044 -0.00044 -0.84130 D29 -1.00944 0.00000 0.00000 -0.00051 -0.00051 -1.00995 D30 -3.12473 0.00000 0.00000 -0.00047 -0.00047 -3.12520 D31 1.09893 0.00000 0.00000 -0.00046 -0.00046 1.09847 D32 1.23961 0.00000 0.00000 -0.00045 -0.00045 1.23916 D33 -0.87567 0.00000 0.00000 -0.00042 -0.00042 -0.87609 D34 -2.93520 0.00000 0.00000 -0.00041 -0.00041 -2.93560 D35 2.94943 0.00000 0.00000 -0.00045 -0.00045 2.94898 D36 -1.21849 0.00000 0.00000 -0.00043 -0.00043 -1.21892 D37 0.84104 0.00000 0.00000 -0.00041 -0.00041 0.84063 D38 1.00966 0.00000 0.00000 -0.00052 -0.00052 1.00915 D39 3.12493 0.00000 0.00000 -0.00050 -0.00050 3.12443 D40 -1.09872 0.00000 0.00000 -0.00048 -0.00048 -1.09920 D41 -1.23946 0.00000 0.00000 -0.00045 -0.00045 -1.23991 D42 0.87580 0.00000 0.00000 -0.00043 -0.00043 0.87537 D43 2.93533 0.00000 0.00000 -0.00041 -0.00041 2.93492 D44 -1.17719 0.00000 0.00000 -0.00002 -0.00002 -1.17721 D45 -2.95721 0.00000 0.00000 0.00003 0.00003 -2.95718 D46 0.60966 0.00000 0.00000 -0.00002 -0.00002 0.60964 D47 1.71513 0.00000 0.00000 -0.00002 -0.00002 1.71510 D48 -0.06489 0.00000 0.00000 0.00003 0.00003 -0.06487 D49 -2.78121 0.00000 0.00000 -0.00002 -0.00002 -2.78123 D50 -0.00008 0.00000 0.00000 0.00020 0.00020 0.00011 D51 2.89395 0.00000 0.00000 0.00026 0.00026 2.89421 D52 -2.89418 0.00000 0.00000 0.00020 0.00020 -2.89398 D53 -0.00015 0.00000 0.00000 0.00026 0.00026 0.00011 D54 -1.03573 0.00000 0.00000 -0.00037 -0.00037 -1.03610 D55 -3.04561 0.00000 0.00000 -0.00030 -0.00030 -3.04591 D56 1.16947 0.00000 0.00000 -0.00037 -0.00037 1.16910 D57 -2.77842 0.00000 0.00000 -0.00040 -0.00040 -2.77882 D58 1.49488 0.00000 0.00000 -0.00033 -0.00033 1.49455 D59 -0.57323 0.00000 0.00000 -0.00040 -0.00040 -0.57363 D60 0.77167 0.00000 0.00000 -0.00044 -0.00044 0.77123 D61 -1.23821 0.00000 0.00000 -0.00037 -0.00037 -1.23858 D62 2.97687 0.00000 0.00000 -0.00044 -0.00044 2.97643 D63 1.17730 0.00000 0.00000 -0.00002 -0.00002 1.17727 D64 -1.71496 0.00000 0.00000 -0.00009 -0.00009 -1.71505 D65 2.95715 0.00000 0.00000 -0.00006 -0.00006 2.95709 D66 0.06489 0.00000 0.00000 -0.00012 -0.00012 0.06477 D67 -0.60962 0.00000 0.00000 0.00003 0.00003 -0.60959 D68 2.78131 0.00000 0.00000 -0.00004 -0.00004 2.78128 D69 -1.16930 0.00000 0.00000 -0.00036 -0.00036 -1.16966 D70 1.03586 0.00000 0.00000 -0.00027 -0.00027 1.03558 D71 3.04571 0.00000 0.00000 -0.00033 -0.00033 3.04539 D72 0.57346 0.00000 0.00000 -0.00045 -0.00045 0.57301 D73 2.77862 0.00000 0.00000 -0.00036 -0.00036 2.77825 D74 -1.49471 0.00000 0.00000 -0.00042 -0.00042 -1.49513 D75 -2.97654 0.00000 0.00000 -0.00037 -0.00037 -2.97691 D76 -0.77138 0.00000 0.00000 -0.00028 -0.00028 -0.77166 D77 1.23848 0.00000 0.00000 -0.00033 -0.00033 1.23814 D78 -0.00017 0.00000 0.00000 0.00058 0.00058 0.00042 D79 -2.20283 0.00000 0.00000 0.00044 0.00044 -2.20238 D80 2.04187 0.00000 0.00000 0.00050 0.00050 2.04237 D81 2.20258 0.00000 0.00000 0.00055 0.00055 2.20313 D82 -0.00008 0.00000 0.00000 0.00041 0.00041 0.00032 D83 -2.03857 0.00000 0.00000 0.00046 0.00046 -2.03811 D84 -2.04211 0.00000 0.00000 0.00052 0.00052 -2.04159 D85 2.03841 0.00000 0.00000 0.00038 0.00038 2.03880 D86 -0.00007 0.00000 0.00000 0.00044 0.00044 0.00037 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001669 0.001800 YES RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-8.110755D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 1.2622 1.3842 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4814 1.5161 1.5161 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1912 1.1894 1.1894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3955 1.262 1.3842 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4815 1.5161 1.5161 -DE/DX = 0.0 ! ! R6 R(3,8) 1.1912 1.1894 1.1894 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3732 1.5353 1.5353 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0633 1.0809 1.0809 -DE/DX = 0.0 ! ! R9 R(4,12) 2.2606 2.2 1.5529 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0633 1.0809 1.0809 -DE/DX = 0.0 ! ! R11 R(5,11) 2.2608 2.2319 1.5529 -DE/DX = 0.0 ! ! R12 R(10,11) 1.37 1.5164 1.5164 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3976 1.7768 1.3195 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0731 1.0713 1.0713 -DE/DX = 0.0 ! ! R15 R(11,15) 1.074 1.0798 1.0798 -DE/DX = 0.0 ! ! R16 R(11,18) 1.5188 1.5938 1.5524 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3701 1.5164 1.5164 -DE/DX = 0.0 ! ! R18 R(12,16) 1.074 1.0798 1.0798 -DE/DX = 0.0 ! ! R19 R(12,21) 1.5188 1.5938 1.5523 -DE/DX = 0.0 ! ! R20 R(13,17) 1.0732 1.0713 1.0713 -DE/DX = 0.0 ! ! R21 R(18,19) 1.079 1.0832 1.0832 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0848 1.0814 1.0814 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5588 1.7 1.5586 -DE/DX = 0.0 ! ! R24 R(21,22) 1.079 1.0832 1.0832 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0848 1.0814 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.6678 116.0376 108.869 -DE/DX = 0.0 ! ! A2 A(2,1,9) 122.2175 111.1914 122.0104 -DE/DX = 0.0 ! ! A3 A(5,1,9) 131.1048 129.1101 129.1101 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1966 96.0057 112.814 -DE/DX = 0.0 ! ! A5 A(2,3,4) 106.6698 116.0532 108.867 -DE/DX = 0.0 ! ! A6 A(2,3,8) 122.2217 111.182 122.0104 -DE/DX = 0.0 ! ! A7 A(4,3,8) 131.0987 129.112 129.112 -DE/DX = 0.0 ! ! A8 A(3,4,5) 108.0053 96.4511 104.7257 -DE/DX = 0.0 ! ! A9 A(3,4,6) 119.7337 140.0 108.7595 -DE/DX = 0.0 ! ! A10 A(3,4,12) 96.3247 102.6974 111.3295 -DE/DX = 0.0 ! ! A11 A(5,4,6) 126.5963 105.2145 112.5829 -DE/DX = 0.0 ! ! A12 A(5,4,12) 107.407 102.0362 109.8016 -DE/DX = 0.0 ! ! A13 A(6,4,12) 90.481 105.0325 109.5772 -DE/DX = 0.0 ! ! A14 A(1,5,4) 108.0061 96.4494 104.7242 -DE/DX = 0.0 ! ! A15 A(1,5,7) 119.7293 140.0 108.7415 -DE/DX = 0.0 ! ! A16 A(1,5,11) 96.322 102.103 111.3319 -DE/DX = 0.0 ! ! A17 A(4,5,7) 126.5962 105.2056 112.574 -DE/DX = 0.0 ! ! A18 A(4,5,11) 107.4026 105.4205 109.8051 -DE/DX = 0.0 ! ! A19 A(7,5,11) 90.494 103.896 109.5982 -DE/DX = 0.0 ! ! A20 A(11,10,13) 118.9906 105.5048 114.7165 -DE/DX = 0.0 ! ! A21 A(11,10,14) 120.0816 121.0361 121.0361 -DE/DX = 0.0 ! ! A22 A(13,10,14) 119.3777 133.1416 124.2432 -DE/DX = 0.0 ! ! A23 A(5,11,10) 94.1885 98.9904 106.6653 -DE/DX = 0.0 ! ! A24 A(5,11,15) 98.2044 105.4163 109.8539 -DE/DX = 0.0 ! ! A25 A(5,11,18) 98.6162 101.6093 108.5987 -DE/DX = 0.0 ! ! A26 A(10,11,15) 120.0575 103.6305 113.012 -DE/DX = 0.0 ! ! A27 A(10,11,18) 119.6035 135.6434 107.5131 -DE/DX = 0.0 ! ! A28 A(15,11,18) 115.9816 108.0084 111.0084 -DE/DX = 0.0 ! ! A29 A(4,12,13) 94.1907 100.0687 106.6591 -DE/DX = 0.0 ! ! A30 A(4,12,16) 98.1947 102.0312 109.847 -DE/DX = 0.0 ! ! A31 A(4,12,21) 98.6186 102.7836 108.605 -DE/DX = 0.0 ! ! A32 A(13,12,16) 120.0596 103.6307 113.013 -DE/DX = 0.0 ! ! A33 A(13,12,21) 119.6019 135.643 107.5158 -DE/DX = 0.0 ! ! A34 A(16,12,21) 115.9831 108.0114 111.0118 -DE/DX = 0.0 ! ! A35 A(10,13,12) 118.9898 105.5061 114.7164 -DE/DX = 0.0 ! ! A36 A(10,13,17) 119.3775 133.141 124.2436 -DE/DX = 0.0 ! ! A37 A(12,13,17) 120.0817 121.0358 121.0358 -DE/DX = 0.0 ! ! A38 A(11,18,19) 111.4089 106.1782 110.1206 -DE/DX = 0.0 ! ! A39 A(11,18,20) 105.9834 105.4567 108.5474 -DE/DX = 0.0 ! ! A40 A(11,18,21) 112.5883 106.1671 109.3547 -DE/DX = 0.0 ! ! A41 A(19,18,20) 106.2582 107.2829 107.2829 -DE/DX = 0.0 ! ! A42 A(19,18,21) 111.67 118.9788 111.1639 -DE/DX = 0.0 ! ! A43 A(20,18,21) 108.5223 111.8304 110.3188 -DE/DX = 0.0 ! ! A44 A(12,21,18) 112.5886 106.1668 109.3527 -DE/DX = 0.0 ! ! A45 A(12,21,22) 111.4047 106.1838 110.126 -DE/DX = 0.0 ! ! A46 A(12,21,23) 105.9875 105.4527 108.5432 -DE/DX = 0.0 ! ! A47 A(18,21,22) 111.6709 118.9748 111.164 -DE/DX = 0.0 ! ! A48 A(18,21,23) 108.523 111.83 110.3163 -DE/DX = 0.0 ! ! A49 A(22,21,23) 106.2567 107.286 107.286 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -6.7235 43.1477 0.0921 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 174.3075 -156.3944 -178.8316 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 4.0409 -27.4369 -0.0628 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 159.2043 95.6121 120.4878 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) -106.5946 -134.7694 -118.6647 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) -177.1168 176.2626 178.7611 -DE/DX = 0.0 ! ! D7 D(9,1,5,7) -21.9533 -60.6884 -60.6884 -DE/DX = 0.0 ! ! D8 D(9,1,5,11) 72.2478 68.93 60.1591 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 6.7218 -43.1294 -0.0817 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -174.3063 156.3918 178.8369 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -4.0364 27.3912 0.0366 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -159.2071 -95.6764 -120.5342 -DE/DX = 0.0 ! ! D13 D(2,3,4,12) 106.6047 131.3129 118.6341 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 177.1177 -176.2847 -178.7816 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 21.947 60.6476 60.6476 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) -72.2412 -72.3631 -60.1841 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) -0.0029 0.0259 0.0153 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -152.9823 -146.0334 -117.9557 -DE/DX = 0.0 ! ! D19 D(3,4,5,11) 102.8952 104.5072 119.646 -DE/DX = 0.0 ! ! D20 D(6,4,5,1) 152.9858 146.0917 118.0134 -DE/DX = 0.0 ! ! D21 D(6,4,5,7) 0.0064 0.0324 0.0424 -DE/DX = 0.0 ! ! D22 D(6,4,5,11) -104.1161 -109.4269 -122.3559 -DE/DX = 0.0 ! ! D23 D(12,4,5,1) -102.9055 -104.4684 -119.6115 -DE/DX = 0.0 ! ! D24 D(12,4,5,7) 104.1151 109.4723 122.4174 -DE/DX = 0.0 ! ! D25 D(12,4,5,11) -0.0074 0.0129 0.0191 -DE/DX = 0.0 ! ! D26 D(3,4,12,13) -168.9785 -171.1645 -170.6549 -DE/DX = 0.0 ! ! D27 D(3,4,12,16) 69.8249 82.4219 66.5358 -DE/DX = 0.0 ! ! D28 D(3,4,12,21) -48.1775 -29.4507 -55.047 -DE/DX = 0.0 ! ! D29 D(5,4,12,13) -57.8369 -71.6208 -55.1477 -DE/DX = 0.0 ! ! D30 D(5,4,12,16) -179.0336 -178.0343 -177.957 -DE/DX = 0.0 ! ! D31 D(5,4,12,21) 62.9641 70.0931 60.4603 -DE/DX = 0.0 ! ! D32 D(6,4,12,13) 71.0245 37.9579 68.9942 -DE/DX = 0.0 ! ! D33 D(6,4,12,16) -50.1721 -68.4556 -53.8151 -DE/DX = 0.0 ! ! D34 D(6,4,12,21) -168.1745 179.6718 -175.3979 -DE/DX = 0.0 ! ! D35 D(1,5,11,10) 168.9898 171.332 170.6291 -DE/DX = 0.0 ! ! D36 D(1,5,11,15) -69.8145 -81.7428 -66.5548 -DE/DX = 0.0 ! ! D37 D(1,5,11,18) 48.1881 30.8416 55.0241 -DE/DX = 0.0 ! ! D38 D(4,5,11,10) 57.8495 71.0603 55.1201 -DE/DX = 0.0 ! ! D39 D(4,5,11,15) 179.0452 177.9855 177.9362 -DE/DX = 0.0 ! ! D40 D(4,5,11,18) -62.9522 -69.4301 -60.4848 -DE/DX = 0.0 ! ! D41 D(7,5,11,10) -71.0161 -39.3367 -69.0271 -DE/DX = 0.0 ! ! D42 D(7,5,11,15) 50.1796 67.5885 53.789 -DE/DX = 0.0 ! ! D43 D(7,5,11,18) 168.1822 -179.8271 175.368 -DE/DX = 0.0 ! ! D44 D(13,10,11,5) -67.448 -71.1448 -58.1931 -DE/DX = 0.0 ! ! D45 D(13,10,11,15) -169.4355 -179.5238 -179.0107 -DE/DX = 0.0 ! ! D46 D(13,10,11,18) 34.931 45.8064 58.1385 -DE/DX = 0.0 ! ! D47 D(14,10,11,5) 98.2695 114.5204 122.5258 -DE/DX = 0.0 ! ! D48 D(14,10,11,15) -3.7181 6.1413 1.7082 -DE/DX = 0.0 ! ! D49 D(14,10,11,18) -159.3515 -128.5284 -121.1427 -DE/DX = 0.0 ! ! D50 D(11,10,13,12) -0.0048 0.0058 0.0057 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) 165.8111 -173.3413 -179.2521 -DE/DX = 0.0 ! ! D52 D(14,10,13,12) -165.8242 173.3491 179.2606 -DE/DX = 0.0 ! ! D53 D(14,10,13,17) -0.0084 0.002 0.0028 -DE/DX = 0.0 ! ! D54 D(5,11,18,19) -59.3429 -57.5528 -62.2386 -DE/DX = 0.0 ! ! D55 D(5,11,18,20) -174.5006 -171.2041 -179.4099 -DE/DX = 0.0 ! ! D56 D(5,11,18,21) 67.0054 69.9889 60.1883 -DE/DX = 0.0 ! ! D57 D(10,11,18,19) -159.192 -173.5482 -177.2928 -DE/DX = 0.0 ! ! D58 D(10,11,18,20) 85.6503 72.8006 65.5359 -DE/DX = 0.0 ! ! D59 D(10,11,18,21) -32.8436 -46.0065 -54.866 -DE/DX = 0.0 ! ! D60 D(15,11,18,19) 44.2136 53.0659 58.6309 -DE/DX = 0.0 ! ! D61 D(15,11,18,20) -70.9441 -60.5853 -58.5404 -DE/DX = 0.0 ! ! D62 D(15,11,18,21) 170.562 -179.3924 -178.9422 -DE/DX = 0.0 ! ! D63 D(4,12,13,10) 67.4541 74.3867 58.1913 -DE/DX = 0.0 ! ! D64 D(4,12,13,17) -98.2598 -111.2753 -122.5247 -DE/DX = 0.0 ! ! D65 D(16,12,13,10) 169.432 179.51 178.9967 -DE/DX = 0.0 ! ! D66 D(16,12,13,17) 3.7181 -6.1519 -1.7193 -DE/DX = 0.0 ! ! D67 D(21,12,13,10) -34.9287 -45.8145 -58.1457 -DE/DX = 0.0 ! ! D68 D(21,12,13,17) 159.3574 128.5235 121.1382 -DE/DX = 0.0 ! ! D69 D(4,12,21,18) -66.9961 -73.238 -60.1953 -DE/DX = 0.0 ! ! D70 D(4,12,21,22) 59.3503 54.3021 62.2339 -DE/DX = 0.0 ! ! D71 D(4,12,21,23) 174.5065 167.9574 179.4096 -DE/DX = 0.0 ! ! D72 D(13,12,21,18) 32.8566 46.0018 54.8562 -DE/DX = 0.0 ! ! D73 D(13,12,21,22) 159.203 173.5419 177.2855 -DE/DX = 0.0 ! ! D74 D(13,12,21,23) -85.6408 -72.8028 -65.5388 -DE/DX = 0.0 ! ! D75 D(16,12,21,18) -170.5432 179.3927 178.9376 -DE/DX = 0.0 ! ! D76 D(16,12,21,22) -44.1968 -53.0672 -58.6331 -DE/DX = 0.0 ! ! D77 D(16,12,21,23) 70.9594 60.5881 58.5425 -DE/DX = 0.0 ! ! D78 D(11,18,21,12) -0.0095 0.0046 0.008 -DE/DX = 0.0 ! ! D79 D(11,18,21,22) -126.2127 -119.4835 -121.7983 -DE/DX = 0.0 ! ! D80 D(11,18,21,23) 116.9908 114.522 119.3132 -DE/DX = 0.0 ! ! D81 D(19,18,21,12) 126.1984 119.4881 121.8086 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) -0.0048 0.0001 0.0024 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -116.8013 -125.9945 -118.8862 -DE/DX = 0.0 ! ! D84 D(20,18,21,12) -117.0042 -114.518 -119.3052 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 116.7925 125.994 118.8886 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) -0.0039 -0.0006 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.585987 -1.133762 -0.320501 2 8 0 2.120552 0.011564 0.271148 3 6 0 1.565463 1.155104 -0.304621 4 6 0 0.493500 0.693848 -1.217227 5 6 0 0.505799 -0.679214 -1.226707 6 1 0 0.157182 1.330194 -1.999898 7 1 0 0.180923 -1.310617 -2.018173 8 8 0 1.941899 2.251290 -0.029724 9 8 0 1.982126 -2.226666 -0.060684 10 6 0 -2.163945 -0.719231 -0.668714 11 6 0 -1.213117 -1.379720 0.063888 12 6 0 -1.237572 1.345699 0.082388 13 6 0 -2.176460 0.678257 -0.659274 14 1 0 -2.733202 -1.245799 -1.410550 15 1 0 -1.077022 -2.437739 -0.060646 16 1 0 -1.120371 2.407560 -0.027821 17 1 0 -2.755040 1.204518 -1.394084 18 6 0 -0.752197 -0.801163 1.390396 19 1 0 0.211350 -1.192845 1.677372 20 1 0 -1.458206 -1.157244 2.133022 21 6 0 -0.766308 0.757546 1.401020 22 1 0 0.189997 1.162676 1.693507 23 1 0 -1.478606 1.090643 2.148294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395557 0.000000 3 C 2.289013 1.395463 0.000000 4 C 2.310369 2.308261 1.481456 0.000000 5 C 1.481428 2.308283 2.310380 1.373150 0.000000 6 H 3.306500 3.278910 2.210854 1.063306 2.181073 7 H 2.210786 3.278919 3.306508 2.181078 1.063312 8 O 3.416110 2.266895 1.191174 2.435908 3.476062 9 O 1.191164 2.266925 3.416063 3.476062 2.435931 10 C 3.788809 4.446832 4.189771 3.059358 2.727726 11 C 2.836059 3.618284 3.779106 2.975480 2.260756 12 C 3.779224 3.618361 2.836037 2.260645 2.975457 13 C 4.189771 4.446850 3.788819 2.727680 3.059284 14 H 4.456024 5.288477 5.046378 3.769775 3.293317 15 H 2.976490 4.041491 4.466628 3.689316 2.637694 16 H 4.466654 4.041504 2.976402 2.637437 3.689164 17 H 5.046251 5.288433 4.456020 3.293185 3.769553 18 C 2.916315 3.188405 3.474422 3.253692 2.906313 19 H 2.425822 2.659534 3.357794 3.466687 2.963814 20 H 3.909915 4.200023 4.520136 4.296494 3.920919 21 C 3.474762 3.188583 2.916234 2.906267 3.253842 22 H 3.358369 2.659926 2.425795 2.963830 3.466979 23 H 4.520471 4.200241 3.909898 3.920889 4.296614 6 7 8 9 10 6 H 0.000000 7 H 2.640981 0.000000 8 O 2.813400 4.443214 0.000000 9 O 4.443223 2.813405 4.478244 0.000000 10 C 3.370434 2.769329 5.107863 4.453310 0.000000 11 C 3.671590 2.506612 4.811146 3.307933 1.370046 12 C 2.506291 3.671580 3.307824 4.811312 2.384587 13 C 2.769148 3.370383 4.453274 5.107908 1.397576 14 H 3.916298 2.977504 5.999407 5.001855 1.073148 15 H 4.413760 2.585487 5.576901 3.066421 2.122361 16 H 2.584946 4.413582 3.066256 5.576973 3.358067 17 H 2.977220 3.916027 5.001844 5.999310 2.139244 18 C 4.106549 3.570519 4.311886 3.407964 2.497935 19 H 4.459930 3.697547 4.215571 2.687987 3.372011 20 H 5.087028 4.465724 5.277905 4.218044 2.922268 21 C 3.570295 4.106754 3.407739 4.312307 2.901389 22 H 3.697348 4.460251 2.687706 4.216225 3.829192 23 H 4.465499 5.087193 4.217904 5.278332 3.417729 11 12 13 14 15 11 C 0.000000 12 C 2.725592 0.000000 13 C 2.384589 1.370055 0.000000 14 H 2.121923 3.343895 2.139245 0.000000 15 H 1.073980 3.789543 3.358057 2.446608 0.000000 16 H 3.789526 1.073979 2.122392 4.226132 4.845604 17 H 3.343874 2.121936 1.073150 2.450470 4.226090 18 C 1.518816 2.560369 2.901440 3.459390 2.211202 19 H 2.160408 3.329798 3.829174 4.267136 2.496071 20 H 2.095443 3.243224 3.417875 3.767010 2.568492 21 C 2.560365 1.518817 2.497925 3.973284 3.527443 22 H 3.329891 2.160360 3.371997 4.897041 4.200640 23 H 3.243136 2.095500 2.922243 4.438281 4.182124 16 17 18 19 20 16 H 0.000000 17 H 2.446656 0.000000 18 C 3.527435 3.973345 0.000000 19 H 4.200486 4.897006 1.078977 0.000000 20 H 4.182248 4.438488 1.084774 1.730982 0.000000 21 C 2.211220 3.459400 1.558809 2.199139 2.163555 22 H 2.495951 4.267108 2.199152 2.355673 2.879544 23 H 2.568673 3.767054 2.163564 2.879589 2.248031 21 22 23 21 C 0.000000 22 H 1.078981 0.000000 23 H 1.084776 1.730969 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437915 1.144462 -0.205142 2 8 0 -1.967173 -0.000137 0.392652 3 6 0 -1.437728 -1.144551 -0.205111 4 6 0 -0.385876 -0.686532 -1.142415 5 6 0 -0.385975 0.686618 -1.142388 6 1 0 -0.075936 -1.320409 -1.937875 7 1 0 -0.076212 1.320572 -1.937864 8 8 0 -1.816761 -2.239226 0.072229 9 8 0 -1.817199 2.239018 0.072278 10 6 0 2.297709 0.699051 -0.654357 11 6 0 1.372403 1.362875 0.107332 12 6 0 1.372632 -1.362717 0.106961 13 6 0 2.297801 -0.698525 -0.654593 14 1 0 2.852107 1.225662 -1.407331 15 1 0 1.242690 2.422897 -0.006512 16 1 0 1.242969 -2.422707 -0.007234 17 1 0 2.852161 -1.224808 -1.407828 18 6 0 0.941128 0.779268 1.441576 19 1 0 -0.010990 1.177499 1.756338 20 1 0 1.669526 1.123913 2.167793 21 6 0 0.941385 -0.779541 1.441403 22 1 0 -0.010571 -1.178174 1.756157 23 1 0 1.669945 -1.124118 2.167493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022612 0.9009316 0.6866164 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52373 -20.47533 -20.47483 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22169 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50657 -1.44277 Alpha occ. eigenvalues -- -1.39050 -1.17841 -1.11760 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87697 -0.84843 -0.83772 -0.79471 Alpha occ. eigenvalues -- -0.73202 -0.70683 -0.69604 -0.69207 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63098 -0.61806 -0.61489 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57260 -0.51824 -0.51783 Alpha occ. eigenvalues -- -0.49786 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35524 -0.32324 Alpha virt. eigenvalues -- 0.05807 0.09589 0.21746 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28345 0.28733 0.30202 0.30688 Alpha virt. eigenvalues -- 0.33303 0.33926 0.35535 0.36078 0.38315 Alpha virt. eigenvalues -- 0.38936 0.40578 0.41114 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47682 0.49054 0.56540 0.57761 0.64789 Alpha virt. eigenvalues -- 0.67556 0.68333 0.72614 0.83612 0.88139 Alpha virt. eigenvalues -- 0.89027 0.90478 0.93510 0.94385 0.98048 Alpha virt. eigenvalues -- 0.98419 1.00144 1.01704 1.03183 1.03627 Alpha virt. eigenvalues -- 1.07183 1.07855 1.07983 1.10520 1.11756 Alpha virt. eigenvalues -- 1.13162 1.16326 1.18562 1.21673 1.23285 Alpha virt. eigenvalues -- 1.26238 1.26629 1.29434 1.29752 1.30150 Alpha virt. eigenvalues -- 1.32037 1.33760 1.34172 1.35384 1.38443 Alpha virt. eigenvalues -- 1.40047 1.42167 1.43182 1.50879 1.54294 Alpha virt. eigenvalues -- 1.60817 1.64330 1.70221 1.76961 1.77254 Alpha virt. eigenvalues -- 1.82424 1.88870 1.90565 1.93181 1.93627 Alpha virt. eigenvalues -- 1.96265 1.96586 2.00682 2.02864 2.09144 Alpha virt. eigenvalues -- 2.14256 2.16492 2.32314 2.43097 2.51573 Alpha virt. eigenvalues -- 2.64004 3.29745 3.57299 3.74204 3.96339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.406693 0.185076 -0.082157 -0.075618 0.145201 0.002257 2 O 0.185076 8.640037 0.185081 -0.104359 -0.104349 0.001394 3 C -0.082157 0.185081 4.406591 0.145242 -0.075624 -0.025835 4 C -0.075618 -0.104359 0.145242 5.966739 0.187429 0.395175 5 C 0.145201 -0.104349 -0.075624 0.187429 5.966711 -0.024583 6 H 0.002257 0.001394 -0.025835 0.395175 -0.024583 0.378441 7 H -0.025844 0.001394 0.002257 -0.024582 0.395171 -0.000122 8 O -0.001272 -0.045015 0.565229 -0.082102 0.003662 -0.000912 9 O 0.565255 -0.045013 -0.001273 0.003662 -0.082095 -0.000003 10 C 0.000026 -0.000014 0.000285 -0.030588 -0.026787 -0.000014 11 C -0.005687 -0.000443 0.001198 -0.019628 0.046108 0.000603 12 C 0.001198 -0.000442 -0.005688 0.046095 -0.019630 -0.009599 13 C 0.000286 -0.000014 0.000027 -0.026796 -0.030599 -0.005093 14 H -0.000020 0.000000 0.000002 -0.000005 0.000892 0.000000 15 H 0.000762 0.000022 -0.000021 0.000445 -0.009911 -0.000007 16 H -0.000021 0.000022 0.000762 -0.009917 0.000446 0.000215 17 H 0.000002 0.000000 -0.000020 0.000893 -0.000005 0.000138 18 C -0.018067 0.000844 0.002129 -0.002607 -0.015581 0.000012 19 H 0.002827 0.000592 -0.000185 0.000572 -0.004775 -0.000008 20 H 0.000034 0.000026 0.000004 -0.000019 0.001202 0.000001 21 C 0.002130 0.000845 -0.018076 -0.015581 -0.002604 0.000205 22 H -0.000184 0.000585 0.002833 -0.004774 0.000571 0.000034 23 H 0.000004 0.000026 0.000034 0.001202 -0.000019 0.000001 7 8 9 10 11 12 1 C -0.025844 -0.001272 0.565255 0.000026 -0.005687 0.001198 2 O 0.001394 -0.045015 -0.045013 -0.000014 -0.000443 -0.000442 3 C 0.002257 0.565229 -0.001273 0.000285 0.001198 -0.005688 4 C -0.024582 -0.082102 0.003662 -0.030588 -0.019628 0.046095 5 C 0.395171 0.003662 -0.082095 -0.026787 0.046108 -0.019630 6 H -0.000122 -0.000912 -0.000003 -0.000014 0.000603 -0.009599 7 H 0.378455 -0.000003 -0.000911 -0.005090 -0.009589 0.000603 8 O -0.000003 8.142184 -0.000001 0.000002 0.000001 -0.000237 9 O -0.000911 -0.000001 8.142123 0.000031 -0.000238 0.000001 10 C -0.005090 0.000002 0.000031 5.267111 0.441539 -0.103385 11 C -0.009589 0.000001 -0.000238 0.441539 5.466195 -0.041942 12 C 0.000603 -0.000237 0.000001 -0.103385 -0.041942 5.466264 13 C -0.000015 0.000031 0.000002 0.421994 -0.103382 0.441532 14 H 0.000138 0.000000 0.000000 0.404825 -0.036917 0.002528 15 H 0.000216 0.000000 0.001407 -0.036371 0.397121 0.000028 16 H -0.000007 0.001407 0.000000 0.003161 0.000028 0.397120 17 H 0.000000 0.000000 0.000000 -0.034949 0.002528 -0.036916 18 C 0.000205 0.000035 -0.002745 -0.105604 0.263954 -0.063634 19 H 0.000034 -0.000009 0.003005 0.003845 -0.042827 0.002906 20 H 0.000001 0.000000 -0.000020 -0.001969 -0.053585 0.003718 21 C 0.000012 -0.002748 0.000035 0.009932 -0.063635 0.263957 22 H -0.000008 0.003011 -0.000009 -0.000265 0.002906 -0.042833 23 H 0.000001 -0.000020 0.000000 0.000167 0.003718 -0.053579 13 14 15 16 17 18 1 C 0.000286 -0.000020 0.000762 -0.000021 0.000002 -0.018067 2 O -0.000014 0.000000 0.000022 0.000022 0.000000 0.000844 3 C 0.000027 0.000002 -0.000021 0.000762 -0.000020 0.002129 4 C -0.026796 -0.000005 0.000445 -0.009917 0.000893 -0.002607 5 C -0.030599 0.000892 -0.009911 0.000446 -0.000005 -0.015581 6 H -0.005093 0.000000 -0.000007 0.000215 0.000138 0.000012 7 H -0.000015 0.000138 0.000216 -0.000007 0.000000 0.000205 8 O 0.000031 0.000000 0.000000 0.001407 0.000000 0.000035 9 O 0.000002 0.000000 0.001407 0.000000 0.000000 -0.002745 10 C 0.421994 0.404825 -0.036371 0.003161 -0.034949 -0.105604 11 C -0.103382 -0.036917 0.397121 0.000028 0.002528 0.263954 12 C 0.441532 0.002528 0.000028 0.397120 -0.036916 -0.063634 13 C 5.267112 -0.034948 0.003161 -0.036367 0.404824 0.009933 14 H -0.034948 0.422453 -0.002021 -0.000032 -0.001636 0.001921 15 H 0.003161 -0.002021 0.415104 0.000001 -0.000032 -0.033036 16 H -0.036367 -0.000032 0.000001 0.415093 -0.002021 0.002203 17 H 0.404824 -0.001636 -0.000032 -0.002021 0.422459 -0.000001 18 C 0.009933 0.001921 -0.033036 0.002203 -0.000001 5.494949 19 H -0.000265 -0.000026 -0.000601 -0.000038 0.000001 0.380063 20 H 0.000166 -0.000026 -0.000870 -0.000021 -0.000006 0.396841 21 C -0.105607 -0.000001 0.002203 -0.033033 0.001921 0.219263 22 H 0.003846 0.000001 -0.000038 -0.000602 -0.000026 -0.032876 23 H -0.001971 -0.000006 -0.000021 -0.000869 -0.000026 -0.043401 19 20 21 22 23 1 C 0.002827 0.000034 0.002130 -0.000184 0.000004 2 O 0.000592 0.000026 0.000845 0.000585 0.000026 3 C -0.000185 0.000004 -0.018076 0.002833 0.000034 4 C 0.000572 -0.000019 -0.015581 -0.004774 0.001202 5 C -0.004775 0.001202 -0.002604 0.000571 -0.000019 6 H -0.000008 0.000001 0.000205 0.000034 0.000001 7 H 0.000034 0.000001 0.000012 -0.000008 0.000001 8 O -0.000009 0.000000 -0.002748 0.003011 -0.000020 9 O 0.003005 -0.000020 0.000035 -0.000009 0.000000 10 C 0.003845 -0.001969 0.009932 -0.000265 0.000167 11 C -0.042827 -0.053585 -0.063635 0.002906 0.003718 12 C 0.002906 0.003718 0.263957 -0.042833 -0.053579 13 C -0.000265 0.000166 -0.105607 0.003846 -0.001971 14 H -0.000026 -0.000026 -0.000001 0.000001 -0.000006 15 H -0.000601 -0.000870 0.002203 -0.000038 -0.000021 16 H -0.000038 -0.000021 -0.033033 -0.000602 -0.000869 17 H 0.000001 -0.000006 0.001921 -0.000026 -0.000026 18 C 0.380063 0.396841 0.219263 -0.032876 -0.043401 19 H 0.457498 -0.025157 -0.032878 -0.004042 0.001859 20 H -0.025157 0.472121 -0.043402 0.001858 -0.006038 21 C -0.032878 -0.043402 5.494938 0.380062 0.396846 22 H -0.004042 0.001858 0.380062 0.457505 -0.025160 23 H 0.001859 -0.006038 0.396846 -0.025160 0.472115 Mulliken charges: 1 1 C 0.897120 2 O -0.716298 3 C 0.897205 4 C -0.350877 5 C -0.350831 6 H 0.287695 7 H 0.287682 8 O -0.583242 9 O -0.583212 10 C -0.207879 11 C -0.248028 12 C -0.248063 13 C -0.207856 14 H 0.242876 15 H 0.262460 16 H 0.262470 17 H 0.242871 18 C -0.454799 19 H 0.257610 20 H 0.255139 21 C -0.454786 22 H 0.257605 23 H 0.255136 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.897120 2 O -0.716298 3 C 0.897205 4 C -0.063182 5 C -0.063149 8 O -0.583242 9 O -0.583212 10 C 0.034997 11 C 0.014432 12 C 0.014407 13 C 0.035016 18 C 0.057951 21 C 0.057955 Electronic spatial extent (au): = 1847.4381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5113 Y= 0.0008 Z= -2.2074 Tot= 5.9370 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0086 YY= -84.6385 ZZ= -70.1069 XY= 0.0002 XZ= 2.0891 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7573 YY= -4.3871 ZZ= 10.1444 XY= 0.0002 XZ= 2.0891 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5766 YYY= 0.0091 ZZZ= 1.6717 XYY= 30.7254 XXY= -0.0023 XXZ= -14.3759 XZZ= 0.5409 YZZ= -0.0006 YYZ= -5.9670 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5340 YYYY= -857.6212 ZZZZ= -408.7490 XXXY= 0.0171 XXXZ= -12.8973 YYYX= -0.0016 YYYZ= 0.0016 ZZZX= -7.5792 ZZZY= 0.0010 XXYY= -375.4137 XXZZ= -245.9167 YYZZ= -186.0762 XXYZ= -0.0040 YYXZ= -0.9456 ZZXY= -0.0036 N-N= 8.242957132035D+02 E-N=-3.065712474685D+03 KE= 6.044421290906D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RHF|3-21G|C10H10O3|DL2613|02-Nov-20 15|0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafi ne||exo_opt||0,1|C,1.585986697,-1.1337622819,-0.3205007038|O,2.1205515 719,0.0115640453,0.2711475844|C,1.5654630915,1.1551040341,-0.304620969 6|C,0.4934995976,0.6938483383,-1.2172265489|C,0.5057988414,-0.67921431 26,-1.2267072424|H,0.1571821442,1.3301944856,-1.9998977596|H,0.1809230 18,-1.3106166602,-2.0181734795|O,1.9418991681,2.2512900636,-0.02972365 05|O,1.9821263867,-2.226666349,-0.0606835647|C,-2.163944824,-0.7192310 545,-0.6687143743|C,-1.2131173703,-1.3797204821,0.0638875563|C,-1.2375 718983,1.3456989654,0.0823878128|C,-2.1764597593,0.6782568841,-0.65927 42393|H,-2.7332015017,-1.2457989787,-1.4105499621|H,-1.0770219315,-2.4 377385283,-0.0606460849|H,-1.120371051,2.4075600756,-0.0278208886|H,-2 .7550395015,1.2045181973,-1.3940844748|C,-0.7521967531,-0.8011629026,1 .3903961408|H,0.2113500836,-1.192844593,1.6773724152|H,-1.4582055785,- 1.1572435064,2.1330223342|C,-0.7663082257,0.7575461804,1.4010201133|H, 0.1899970609,1.1626762727,1.6935073756|H,-1.478605876,1.090643077,2.14 82939704||Version=EM64W-G09RevD.01|State=1-A|HF=-605.6035912|RMSD=9.59 8e-009|RMSF=7.833e-006|Dipole=-2.1902698,-0.014157,-0.8114022|Quadrupo le=-4.353645,-3.2611373,7.6147824,-0.0009881,-1.2410294,-0.0865656|PG= C01 [X(C10H10O3)]||@ STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 0 hours 12 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 02 15:46:02 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" ------- exo_opt ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.585986697,-1.1337622819,-0.3205007038 O,0,2.1205515719,0.0115640453,0.2711475844 C,0,1.5654630915,1.1551040341,-0.3046209696 C,0,0.4934995976,0.6938483383,-1.2172265489 C,0,0.5057988414,-0.6792143126,-1.2267072424 H,0,0.1571821442,1.3301944856,-1.9998977596 H,0,0.180923018,-1.3106166602,-2.0181734795 O,0,1.9418991681,2.2512900636,-0.0297236505 O,0,1.9821263867,-2.226666349,-0.0606835647 C,0,-2.163944824,-0.7192310545,-0.6687143743 C,0,-1.2131173703,-1.3797204821,0.0638875563 C,0,-1.2375718983,1.3456989654,0.0823878128 C,0,-2.1764597593,0.6782568841,-0.6592742393 H,0,-2.7332015017,-1.2457989787,-1.4105499621 H,0,-1.0770219315,-2.4377385283,-0.0606460849 H,0,-1.120371051,2.4075600756,-0.0278208886 H,0,-2.7550395015,1.2045181973,-1.3940844748 C,0,-0.7521967531,-0.8011629026,1.3903961408 H,0,0.2113500836,-1.192844593,1.6773724152 H,0,-1.4582055785,-1.1572435064,2.1330223342 C,0,-0.7663082257,0.7575461804,1.4010201133 H,0,0.1899970609,1.1626762727,1.6935073756 H,0,-1.478605876,1.090643077,2.1482939704 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4814 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.1912 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3955 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4815 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.1912 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3732 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0633 calculate D2E/DX2 analytically ! ! R9 R(4,12) 2.2606 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0633 calculate D2E/DX2 analytically ! ! R11 R(5,11) 2.2608 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.37 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3976 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0731 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.074 calculate D2E/DX2 analytically ! ! R16 R(11,18) 1.5188 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3701 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.074 calculate D2E/DX2 analytically ! ! R19 R(12,21) 1.5188 calculate D2E/DX2 analytically ! ! R20 R(13,17) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.079 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0848 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5588 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.079 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0848 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 106.6678 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 122.2175 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 131.1048 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.1966 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 106.6698 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 122.2217 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 131.0987 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 108.0053 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 119.7337 calculate D2E/DX2 analytically ! ! A10 A(3,4,12) 96.3247 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 126.5963 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 107.407 calculate D2E/DX2 analytically ! ! A13 A(6,4,12) 90.481 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 108.0061 calculate D2E/DX2 analytically ! ! A15 A(1,5,7) 119.7293 calculate D2E/DX2 analytically ! ! A16 A(1,5,11) 96.322 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 126.5962 calculate D2E/DX2 analytically ! ! A18 A(4,5,11) 107.4026 calculate D2E/DX2 analytically ! ! A19 A(7,5,11) 90.494 calculate D2E/DX2 analytically ! ! A20 A(11,10,13) 118.9906 calculate D2E/DX2 analytically ! ! A21 A(11,10,14) 120.0816 calculate D2E/DX2 analytically ! ! A22 A(13,10,14) 119.3777 calculate D2E/DX2 analytically ! ! A23 A(5,11,10) 94.1885 calculate D2E/DX2 analytically ! ! A24 A(5,11,15) 98.2044 calculate D2E/DX2 analytically ! ! A25 A(5,11,18) 98.6162 calculate D2E/DX2 analytically ! ! A26 A(10,11,15) 120.0575 calculate D2E/DX2 analytically ! ! A27 A(10,11,18) 119.6035 calculate D2E/DX2 analytically ! ! A28 A(15,11,18) 115.9816 calculate D2E/DX2 analytically ! ! A29 A(4,12,13) 94.1907 calculate D2E/DX2 analytically ! ! A30 A(4,12,16) 98.1947 calculate D2E/DX2 analytically ! ! A31 A(4,12,21) 98.6186 calculate D2E/DX2 analytically ! ! A32 A(13,12,16) 120.0596 calculate D2E/DX2 analytically ! ! A33 A(13,12,21) 119.6019 calculate D2E/DX2 analytically ! ! A34 A(16,12,21) 115.9831 calculate D2E/DX2 analytically ! ! A35 A(10,13,12) 118.9898 calculate D2E/DX2 analytically ! ! A36 A(10,13,17) 119.3775 calculate D2E/DX2 analytically ! ! A37 A(12,13,17) 120.0817 calculate D2E/DX2 analytically ! ! A38 A(11,18,19) 111.4089 calculate D2E/DX2 analytically ! ! A39 A(11,18,20) 105.9834 calculate D2E/DX2 analytically ! ! A40 A(11,18,21) 112.5883 calculate D2E/DX2 analytically ! ! A41 A(19,18,20) 106.2582 calculate D2E/DX2 analytically ! ! A42 A(19,18,21) 111.67 calculate D2E/DX2 analytically ! ! A43 A(20,18,21) 108.5223 calculate D2E/DX2 analytically ! ! A44 A(12,21,18) 112.5886 calculate D2E/DX2 analytically ! ! A45 A(12,21,22) 111.4047 calculate D2E/DX2 analytically ! ! A46 A(12,21,23) 105.9875 calculate D2E/DX2 analytically ! ! A47 A(18,21,22) 111.6709 calculate D2E/DX2 analytically ! ! A48 A(18,21,23) 108.523 calculate D2E/DX2 analytically ! ! A49 A(22,21,23) 106.2567 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -6.7235 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 174.3075 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 4.0409 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) 159.2043 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,11) -106.5946 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) -177.1168 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,7) -21.9533 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,11) 72.2478 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 6.7218 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -174.3063 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -4.0364 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) -159.2071 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,12) 106.6047 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 177.1177 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,6) 21.947 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,12) -72.2412 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) -0.0029 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) -152.9823 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,11) 102.8952 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,1) 152.9858 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,7) 0.0064 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,11) -104.1161 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,1) -102.9055 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,7) 104.1151 calculate D2E/DX2 analytically ! ! D25 D(12,4,5,11) -0.0074 calculate D2E/DX2 analytically ! ! D26 D(3,4,12,13) -168.9785 calculate D2E/DX2 analytically ! ! D27 D(3,4,12,16) 69.8249 calculate D2E/DX2 analytically ! ! D28 D(3,4,12,21) -48.1775 calculate D2E/DX2 analytically ! ! D29 D(5,4,12,13) -57.8369 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,16) -179.0336 calculate D2E/DX2 analytically ! ! D31 D(5,4,12,21) 62.9641 calculate D2E/DX2 analytically ! ! D32 D(6,4,12,13) 71.0245 calculate D2E/DX2 analytically ! ! D33 D(6,4,12,16) -50.1721 calculate D2E/DX2 analytically ! ! D34 D(6,4,12,21) -168.1745 calculate D2E/DX2 analytically ! ! D35 D(1,5,11,10) 168.9898 calculate D2E/DX2 analytically ! ! D36 D(1,5,11,15) -69.8145 calculate D2E/DX2 analytically ! ! D37 D(1,5,11,18) 48.1881 calculate D2E/DX2 analytically ! ! D38 D(4,5,11,10) 57.8495 calculate D2E/DX2 analytically ! ! D39 D(4,5,11,15) 179.0452 calculate D2E/DX2 analytically ! ! D40 D(4,5,11,18) -62.9522 calculate D2E/DX2 analytically ! ! D41 D(7,5,11,10) -71.0161 calculate D2E/DX2 analytically ! ! D42 D(7,5,11,15) 50.1796 calculate D2E/DX2 analytically ! ! D43 D(7,5,11,18) 168.1822 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,5) -67.448 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,15) -169.4355 calculate D2E/DX2 analytically ! ! D46 D(13,10,11,18) 34.931 calculate D2E/DX2 analytically ! ! D47 D(14,10,11,5) 98.2695 calculate D2E/DX2 analytically ! ! D48 D(14,10,11,15) -3.7181 calculate D2E/DX2 analytically ! ! D49 D(14,10,11,18) -159.3515 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,12) -0.0048 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) 165.8111 calculate D2E/DX2 analytically ! ! D52 D(14,10,13,12) -165.8242 calculate D2E/DX2 analytically ! ! D53 D(14,10,13,17) -0.0084 calculate D2E/DX2 analytically ! ! D54 D(5,11,18,19) -59.3429 calculate D2E/DX2 analytically ! ! D55 D(5,11,18,20) -174.5006 calculate D2E/DX2 analytically ! ! D56 D(5,11,18,21) 67.0054 calculate D2E/DX2 analytically ! ! D57 D(10,11,18,19) -159.192 calculate D2E/DX2 analytically ! ! D58 D(10,11,18,20) 85.6503 calculate D2E/DX2 analytically ! ! D59 D(10,11,18,21) -32.8436 calculate D2E/DX2 analytically ! ! D60 D(15,11,18,19) 44.2136 calculate D2E/DX2 analytically ! ! D61 D(15,11,18,20) -70.9441 calculate D2E/DX2 analytically ! ! D62 D(15,11,18,21) 170.562 calculate D2E/DX2 analytically ! ! D63 D(4,12,13,10) 67.4541 calculate D2E/DX2 analytically ! ! D64 D(4,12,13,17) -98.2598 calculate D2E/DX2 analytically ! ! D65 D(16,12,13,10) 169.432 calculate D2E/DX2 analytically ! ! D66 D(16,12,13,17) 3.7181 calculate D2E/DX2 analytically ! ! D67 D(21,12,13,10) -34.9287 calculate D2E/DX2 analytically ! ! D68 D(21,12,13,17) 159.3574 calculate D2E/DX2 analytically ! ! D69 D(4,12,21,18) -66.9961 calculate D2E/DX2 analytically ! ! D70 D(4,12,21,22) 59.3503 calculate D2E/DX2 analytically ! ! D71 D(4,12,21,23) 174.5065 calculate D2E/DX2 analytically ! ! D72 D(13,12,21,18) 32.8566 calculate D2E/DX2 analytically ! ! D73 D(13,12,21,22) 159.203 calculate D2E/DX2 analytically ! ! D74 D(13,12,21,23) -85.6408 calculate D2E/DX2 analytically ! ! D75 D(16,12,21,18) -170.5432 calculate D2E/DX2 analytically ! ! D76 D(16,12,21,22) -44.1968 calculate D2E/DX2 analytically ! ! D77 D(16,12,21,23) 70.9594 calculate D2E/DX2 analytically ! ! D78 D(11,18,21,12) -0.0095 calculate D2E/DX2 analytically ! ! D79 D(11,18,21,22) -126.2127 calculate D2E/DX2 analytically ! ! D80 D(11,18,21,23) 116.9908 calculate D2E/DX2 analytically ! ! D81 D(19,18,21,12) 126.1984 calculate D2E/DX2 analytically ! ! D82 D(19,18,21,22) -0.0048 calculate D2E/DX2 analytically ! ! D83 D(19,18,21,23) -116.8013 calculate D2E/DX2 analytically ! ! D84 D(20,18,21,12) -117.0042 calculate D2E/DX2 analytically ! ! D85 D(20,18,21,22) 116.7925 calculate D2E/DX2 analytically ! ! D86 D(20,18,21,23) -0.0039 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 1.585987 -1.133762 -0.320501 2 8 0 2.120552 0.011564 0.271148 3 6 0 1.565463 1.155104 -0.304621 4 6 0 0.493500 0.693848 -1.217227 5 6 0 0.505799 -0.679214 -1.226707 6 1 0 0.157182 1.330194 -1.999898 7 1 0 0.180923 -1.310617 -2.018173 8 8 0 1.941899 2.251290 -0.029724 9 8 0 1.982126 -2.226666 -0.060684 10 6 0 -2.163945 -0.719231 -0.668714 11 6 0 -1.213117 -1.379720 0.063888 12 6 0 -1.237572 1.345699 0.082388 13 6 0 -2.176460 0.678257 -0.659274 14 1 0 -2.733202 -1.245799 -1.410550 15 1 0 -1.077022 -2.437739 -0.060646 16 1 0 -1.120371 2.407560 -0.027821 17 1 0 -2.755040 1.204518 -1.394084 18 6 0 -0.752197 -0.801163 1.390396 19 1 0 0.211350 -1.192845 1.677372 20 1 0 -1.458206 -1.157244 2.133022 21 6 0 -0.766308 0.757546 1.401020 22 1 0 0.189997 1.162676 1.693507 23 1 0 -1.478606 1.090643 2.148294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395557 0.000000 3 C 2.289013 1.395463 0.000000 4 C 2.310369 2.308261 1.481456 0.000000 5 C 1.481428 2.308283 2.310380 1.373150 0.000000 6 H 3.306500 3.278910 2.210854 1.063306 2.181073 7 H 2.210786 3.278919 3.306508 2.181078 1.063312 8 O 3.416110 2.266895 1.191174 2.435908 3.476062 9 O 1.191164 2.266925 3.416063 3.476062 2.435931 10 C 3.788809 4.446832 4.189771 3.059358 2.727726 11 C 2.836059 3.618284 3.779106 2.975480 2.260756 12 C 3.779224 3.618361 2.836037 2.260645 2.975457 13 C 4.189771 4.446850 3.788819 2.727680 3.059284 14 H 4.456024 5.288477 5.046378 3.769775 3.293317 15 H 2.976490 4.041491 4.466628 3.689316 2.637694 16 H 4.466654 4.041504 2.976402 2.637437 3.689164 17 H 5.046251 5.288433 4.456020 3.293185 3.769553 18 C 2.916315 3.188405 3.474422 3.253692 2.906313 19 H 2.425822 2.659534 3.357794 3.466687 2.963814 20 H 3.909915 4.200023 4.520136 4.296494 3.920919 21 C 3.474762 3.188583 2.916234 2.906267 3.253842 22 H 3.358369 2.659926 2.425795 2.963830 3.466979 23 H 4.520471 4.200241 3.909898 3.920889 4.296614 6 7 8 9 10 6 H 0.000000 7 H 2.640981 0.000000 8 O 2.813400 4.443214 0.000000 9 O 4.443223 2.813405 4.478244 0.000000 10 C 3.370434 2.769329 5.107863 4.453310 0.000000 11 C 3.671590 2.506612 4.811146 3.307933 1.370046 12 C 2.506291 3.671580 3.307824 4.811312 2.384587 13 C 2.769148 3.370383 4.453274 5.107908 1.397576 14 H 3.916298 2.977504 5.999407 5.001855 1.073148 15 H 4.413760 2.585487 5.576901 3.066421 2.122361 16 H 2.584946 4.413582 3.066256 5.576973 3.358067 17 H 2.977220 3.916027 5.001844 5.999310 2.139244 18 C 4.106549 3.570519 4.311886 3.407964 2.497935 19 H 4.459930 3.697547 4.215571 2.687987 3.372011 20 H 5.087028 4.465724 5.277905 4.218044 2.922268 21 C 3.570295 4.106754 3.407739 4.312307 2.901389 22 H 3.697348 4.460251 2.687706 4.216225 3.829192 23 H 4.465499 5.087193 4.217904 5.278332 3.417729 11 12 13 14 15 11 C 0.000000 12 C 2.725592 0.000000 13 C 2.384589 1.370055 0.000000 14 H 2.121923 3.343895 2.139245 0.000000 15 H 1.073980 3.789543 3.358057 2.446608 0.000000 16 H 3.789526 1.073979 2.122392 4.226132 4.845604 17 H 3.343874 2.121936 1.073150 2.450470 4.226090 18 C 1.518816 2.560369 2.901440 3.459390 2.211202 19 H 2.160408 3.329798 3.829174 4.267136 2.496071 20 H 2.095443 3.243224 3.417875 3.767010 2.568492 21 C 2.560365 1.518817 2.497925 3.973284 3.527443 22 H 3.329891 2.160360 3.371997 4.897041 4.200640 23 H 3.243136 2.095500 2.922243 4.438281 4.182124 16 17 18 19 20 16 H 0.000000 17 H 2.446656 0.000000 18 C 3.527435 3.973345 0.000000 19 H 4.200486 4.897006 1.078977 0.000000 20 H 4.182248 4.438488 1.084774 1.730982 0.000000 21 C 2.211220 3.459400 1.558809 2.199139 2.163555 22 H 2.495951 4.267108 2.199152 2.355673 2.879544 23 H 2.568673 3.767054 2.163564 2.879589 2.248031 21 22 23 21 C 0.000000 22 H 1.078981 0.000000 23 H 1.084776 1.730969 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437915 1.144462 -0.205142 2 8 0 -1.967173 -0.000137 0.392652 3 6 0 -1.437728 -1.144551 -0.205111 4 6 0 -0.385876 -0.686532 -1.142415 5 6 0 -0.385975 0.686618 -1.142388 6 1 0 -0.075936 -1.320409 -1.937875 7 1 0 -0.076212 1.320572 -1.937864 8 8 0 -1.816761 -2.239226 0.072229 9 8 0 -1.817199 2.239018 0.072278 10 6 0 2.297709 0.699051 -0.654357 11 6 0 1.372403 1.362875 0.107332 12 6 0 1.372632 -1.362717 0.106961 13 6 0 2.297801 -0.698525 -0.654593 14 1 0 2.852107 1.225662 -1.407331 15 1 0 1.242690 2.422897 -0.006512 16 1 0 1.242969 -2.422707 -0.007234 17 1 0 2.852161 -1.224808 -1.407828 18 6 0 0.941128 0.779268 1.441576 19 1 0 -0.010990 1.177499 1.756338 20 1 0 1.669526 1.123913 2.167793 21 6 0 0.941385 -0.779541 1.441403 22 1 0 -0.010571 -1.178174 1.756157 23 1 0 1.669945 -1.124118 2.167493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022612 0.9009316 0.6866164 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2957132035 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603591246 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.75D+01 4.34D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.47D+00 4.54D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.33D-01 2.61D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.24D-02 9.51D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.95D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.20D-03 9.79D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 1.73D-04 2.95D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.50D-05 9.83D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.11D-06 3.52D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.32D-07 1.14D-04. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.62D-09 1.69D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.64D-10 2.77D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.28D-11 6.51D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 5.78D-13 2.62D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.35D-14 5.33D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 40 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.32D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-01 6.90D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.17D-02 4.71D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.37D-04 3.08D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.16D-06 3.53D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.24D-08 2.61D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.17D-10 2.69D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.81D-12 2.19D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.34D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 474 with 72 vectors. Isotropic polarizability for W= 0.000000 96.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52373 -20.47533 -20.47483 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22169 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50657 -1.44277 Alpha occ. eigenvalues -- -1.39050 -1.17841 -1.11760 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87697 -0.84843 -0.83772 -0.79471 Alpha occ. eigenvalues -- -0.73202 -0.70683 -0.69604 -0.69207 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63098 -0.61806 -0.61489 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57260 -0.51824 -0.51783 Alpha occ. eigenvalues -- -0.49786 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35524 -0.32324 Alpha virt. eigenvalues -- 0.05807 0.09589 0.21746 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28345 0.28733 0.30202 0.30688 Alpha virt. eigenvalues -- 0.33303 0.33926 0.35535 0.36078 0.38315 Alpha virt. eigenvalues -- 0.38936 0.40578 0.41114 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47682 0.49054 0.56540 0.57761 0.64789 Alpha virt. eigenvalues -- 0.67556 0.68333 0.72614 0.83612 0.88139 Alpha virt. eigenvalues -- 0.89027 0.90478 0.93510 0.94385 0.98048 Alpha virt. eigenvalues -- 0.98419 1.00144 1.01704 1.03183 1.03627 Alpha virt. eigenvalues -- 1.07183 1.07855 1.07983 1.10520 1.11756 Alpha virt. eigenvalues -- 1.13162 1.16326 1.18562 1.21673 1.23285 Alpha virt. eigenvalues -- 1.26238 1.26629 1.29434 1.29752 1.30150 Alpha virt. eigenvalues -- 1.32037 1.33760 1.34172 1.35384 1.38443 Alpha virt. eigenvalues -- 1.40047 1.42167 1.43182 1.50879 1.54294 Alpha virt. eigenvalues -- 1.60817 1.64330 1.70221 1.76961 1.77254 Alpha virt. eigenvalues -- 1.82424 1.88870 1.90565 1.93181 1.93627 Alpha virt. eigenvalues -- 1.96265 1.96586 2.00682 2.02864 2.09144 Alpha virt. eigenvalues -- 2.14256 2.16492 2.32314 2.43097 2.51573 Alpha virt. eigenvalues -- 2.64004 3.29745 3.57299 3.74204 3.96339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.406693 0.185076 -0.082157 -0.075618 0.145201 0.002257 2 O 0.185076 8.640037 0.185081 -0.104359 -0.104349 0.001394 3 C -0.082157 0.185081 4.406591 0.145242 -0.075624 -0.025835 4 C -0.075618 -0.104359 0.145242 5.966739 0.187429 0.395175 5 C 0.145201 -0.104349 -0.075624 0.187429 5.966711 -0.024583 6 H 0.002257 0.001394 -0.025835 0.395175 -0.024583 0.378441 7 H -0.025844 0.001394 0.002257 -0.024582 0.395171 -0.000122 8 O -0.001272 -0.045015 0.565229 -0.082102 0.003662 -0.000912 9 O 0.565254 -0.045013 -0.001273 0.003662 -0.082095 -0.000003 10 C 0.000026 -0.000014 0.000285 -0.030588 -0.026787 -0.000014 11 C -0.005687 -0.000443 0.001198 -0.019628 0.046108 0.000603 12 C 0.001198 -0.000442 -0.005688 0.046095 -0.019630 -0.009599 13 C 0.000286 -0.000014 0.000027 -0.026796 -0.030599 -0.005093 14 H -0.000020 0.000000 0.000002 -0.000005 0.000892 0.000000 15 H 0.000762 0.000022 -0.000021 0.000445 -0.009911 -0.000007 16 H -0.000021 0.000022 0.000762 -0.009917 0.000446 0.000215 17 H 0.000002 0.000000 -0.000020 0.000893 -0.000005 0.000138 18 C -0.018067 0.000844 0.002129 -0.002607 -0.015581 0.000012 19 H 0.002827 0.000592 -0.000185 0.000572 -0.004775 -0.000008 20 H 0.000034 0.000026 0.000004 -0.000019 0.001202 0.000001 21 C 0.002130 0.000845 -0.018076 -0.015581 -0.002604 0.000205 22 H -0.000184 0.000585 0.002833 -0.004774 0.000571 0.000034 23 H 0.000004 0.000026 0.000034 0.001202 -0.000019 0.000001 7 8 9 10 11 12 1 C -0.025844 -0.001272 0.565254 0.000026 -0.005687 0.001198 2 O 0.001394 -0.045015 -0.045013 -0.000014 -0.000443 -0.000442 3 C 0.002257 0.565229 -0.001273 0.000285 0.001198 -0.005688 4 C -0.024582 -0.082102 0.003662 -0.030588 -0.019628 0.046095 5 C 0.395171 0.003662 -0.082095 -0.026787 0.046108 -0.019630 6 H -0.000122 -0.000912 -0.000003 -0.000014 0.000603 -0.009599 7 H 0.378455 -0.000003 -0.000911 -0.005090 -0.009589 0.000603 8 O -0.000003 8.142184 -0.000001 0.000002 0.000001 -0.000237 9 O -0.000911 -0.000001 8.142123 0.000031 -0.000238 0.000001 10 C -0.005090 0.000002 0.000031 5.267111 0.441539 -0.103385 11 C -0.009589 0.000001 -0.000238 0.441539 5.466195 -0.041942 12 C 0.000603 -0.000237 0.000001 -0.103385 -0.041942 5.466264 13 C -0.000015 0.000031 0.000002 0.421994 -0.103382 0.441532 14 H 0.000138 0.000000 0.000000 0.404825 -0.036917 0.002528 15 H 0.000216 0.000000 0.001407 -0.036371 0.397121 0.000028 16 H -0.000007 0.001407 0.000000 0.003161 0.000028 0.397120 17 H 0.000000 0.000000 0.000000 -0.034949 0.002528 -0.036916 18 C 0.000205 0.000035 -0.002745 -0.105604 0.263954 -0.063634 19 H 0.000034 -0.000009 0.003005 0.003845 -0.042827 0.002906 20 H 0.000001 0.000000 -0.000020 -0.001969 -0.053585 0.003718 21 C 0.000012 -0.002748 0.000035 0.009932 -0.063635 0.263958 22 H -0.000008 0.003011 -0.000009 -0.000265 0.002906 -0.042833 23 H 0.000001 -0.000020 0.000000 0.000167 0.003718 -0.053579 13 14 15 16 17 18 1 C 0.000286 -0.000020 0.000762 -0.000021 0.000002 -0.018067 2 O -0.000014 0.000000 0.000022 0.000022 0.000000 0.000844 3 C 0.000027 0.000002 -0.000021 0.000762 -0.000020 0.002129 4 C -0.026796 -0.000005 0.000445 -0.009917 0.000893 -0.002607 5 C -0.030599 0.000892 -0.009911 0.000446 -0.000005 -0.015581 6 H -0.005093 0.000000 -0.000007 0.000215 0.000138 0.000012 7 H -0.000015 0.000138 0.000216 -0.000007 0.000000 0.000205 8 O 0.000031 0.000000 0.000000 0.001407 0.000000 0.000035 9 O 0.000002 0.000000 0.001407 0.000000 0.000000 -0.002745 10 C 0.421994 0.404825 -0.036371 0.003161 -0.034949 -0.105604 11 C -0.103382 -0.036917 0.397121 0.000028 0.002528 0.263954 12 C 0.441532 0.002528 0.000028 0.397120 -0.036916 -0.063634 13 C 5.267112 -0.034948 0.003161 -0.036367 0.404824 0.009933 14 H -0.034948 0.422453 -0.002021 -0.000032 -0.001636 0.001921 15 H 0.003161 -0.002021 0.415104 0.000001 -0.000032 -0.033036 16 H -0.036367 -0.000032 0.000001 0.415093 -0.002021 0.002203 17 H 0.404824 -0.001636 -0.000032 -0.002021 0.422459 -0.000001 18 C 0.009933 0.001921 -0.033036 0.002203 -0.000001 5.494949 19 H -0.000265 -0.000026 -0.000601 -0.000038 0.000001 0.380063 20 H 0.000166 -0.000026 -0.000870 -0.000021 -0.000006 0.396841 21 C -0.105607 -0.000001 0.002203 -0.033033 0.001921 0.219263 22 H 0.003846 0.000001 -0.000038 -0.000602 -0.000026 -0.032876 23 H -0.001971 -0.000006 -0.000021 -0.000869 -0.000026 -0.043401 19 20 21 22 23 1 C 0.002827 0.000034 0.002130 -0.000184 0.000004 2 O 0.000592 0.000026 0.000845 0.000585 0.000026 3 C -0.000185 0.000004 -0.018076 0.002833 0.000034 4 C 0.000572 -0.000019 -0.015581 -0.004774 0.001202 5 C -0.004775 0.001202 -0.002604 0.000571 -0.000019 6 H -0.000008 0.000001 0.000205 0.000034 0.000001 7 H 0.000034 0.000001 0.000012 -0.000008 0.000001 8 O -0.000009 0.000000 -0.002748 0.003011 -0.000020 9 O 0.003005 -0.000020 0.000035 -0.000009 0.000000 10 C 0.003845 -0.001969 0.009932 -0.000265 0.000167 11 C -0.042827 -0.053585 -0.063635 0.002906 0.003718 12 C 0.002906 0.003718 0.263958 -0.042833 -0.053579 13 C -0.000265 0.000166 -0.105607 0.003846 -0.001971 14 H -0.000026 -0.000026 -0.000001 0.000001 -0.000006 15 H -0.000601 -0.000870 0.002203 -0.000038 -0.000021 16 H -0.000038 -0.000021 -0.033033 -0.000602 -0.000869 17 H 0.000001 -0.000006 0.001921 -0.000026 -0.000026 18 C 0.380063 0.396841 0.219263 -0.032876 -0.043401 19 H 0.457498 -0.025157 -0.032878 -0.004042 0.001859 20 H -0.025157 0.472121 -0.043402 0.001858 -0.006038 21 C -0.032878 -0.043402 5.494938 0.380062 0.396846 22 H -0.004042 0.001858 0.380062 0.457505 -0.025160 23 H 0.001859 -0.006038 0.396846 -0.025160 0.472115 Mulliken charges: 1 1 C 0.897120 2 O -0.716297 3 C 0.897205 4 C -0.350877 5 C -0.350831 6 H 0.287695 7 H 0.287682 8 O -0.583243 9 O -0.583212 10 C -0.207879 11 C -0.248028 12 C -0.248063 13 C -0.207856 14 H 0.242876 15 H 0.262460 16 H 0.262470 17 H 0.242871 18 C -0.454799 19 H 0.257610 20 H 0.255139 21 C -0.454786 22 H 0.257605 23 H 0.255136 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.897120 2 O -0.716297 3 C 0.897205 4 C -0.063182 5 C -0.063149 8 O -0.583243 9 O -0.583212 10 C 0.034997 11 C 0.014432 12 C 0.014407 13 C 0.035016 18 C 0.057951 21 C 0.057955 APT charges: 1 1 C 1.222311 2 O -0.869349 3 C 1.222243 4 C -0.090211 5 C -0.090308 6 H 0.039265 7 H 0.039262 8 O -0.765541 9 O -0.765538 10 C -0.094274 11 C -0.059600 12 C -0.059684 13 C -0.094251 14 H 0.058603 15 H 0.038205 16 H 0.038228 17 H 0.058611 18 C 0.049033 19 H 0.028709 20 H 0.008269 21 C 0.049061 22 H 0.028698 23 H 0.008260 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.222311 2 O -0.869349 3 C 1.222243 4 C -0.050945 5 C -0.051046 8 O -0.765541 9 O -0.765538 10 C -0.035671 11 C -0.021395 12 C -0.021456 13 C -0.035641 18 C 0.086011 21 C 0.086019 Electronic spatial extent (au): = 1847.4382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5113 Y= 0.0008 Z= -2.2074 Tot= 5.9370 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0086 YY= -84.6385 ZZ= -70.1069 XY= 0.0002 XZ= 2.0891 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7573 YY= -4.3871 ZZ= 10.1444 XY= 0.0002 XZ= 2.0891 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5766 YYY= 0.0091 ZZZ= 1.6717 XYY= 30.7254 XXY= -0.0023 XXZ= -14.3759 XZZ= 0.5409 YZZ= -0.0006 YYZ= -5.9670 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5340 YYYY= -857.6212 ZZZZ= -408.7490 XXXY= 0.0171 XXXZ= -12.8973 YYYX= -0.0016 YYYZ= 0.0016 ZZZX= -7.5792 ZZZY= 0.0010 XXYY= -375.4137 XXZZ= -245.9167 YYZZ= -186.0762 XXYZ= -0.0039 YYXZ= -0.9456 ZZXY= -0.0036 N-N= 8.242957132035D+02 E-N=-3.065712474226D+03 KE= 6.044421294440D+02 Exact polarizability: 102.630 -0.001 111.380 -5.201 0.002 74.906 Approx polarizability: 99.857 -0.003 122.585 -7.895 0.003 70.676 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -647.5232 -0.7089 -0.0003 -0.0001 0.0004 0.4847 Low frequencies --- 1.1051 42.4140 131.4369 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.9107065 19.1339026 8.9216356 Diagonal vibrational hyperpolarizability: 322.5354584 0.0180563 -9.9910548 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -647.5232 42.4140 131.4369 Red. masses -- 7.8760 4.4549 6.9183 Frc consts -- 1.9457 0.0047 0.0704 IR Inten -- 67.5076 0.5152 0.0050 Raman Activ -- 122.9886 0.4899 3.1643 Depolar (P) -- 0.5616 0.7500 0.7500 Depolar (U) -- 0.7193 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.00 0.05 -0.08 0.11 -0.06 0.02 2 8 0.01 0.00 -0.03 0.00 0.09 0.00 0.00 0.00 0.00 3 6 0.03 -0.01 0.00 0.00 0.05 0.08 -0.11 -0.06 -0.02 4 6 0.29 -0.11 0.23 -0.02 -0.02 0.03 -0.02 -0.15 0.04 5 6 0.29 0.11 0.23 0.02 -0.02 -0.03 0.02 -0.15 -0.04 6 1 -0.21 0.04 -0.10 -0.05 -0.07 0.04 0.00 -0.20 0.08 7 1 -0.21 -0.04 -0.10 0.05 -0.07 -0.04 0.00 -0.20 -0.08 8 8 -0.02 0.00 0.00 0.01 0.07 0.18 -0.32 -0.01 -0.11 9 8 -0.02 0.00 0.00 -0.01 0.07 -0.18 0.32 -0.01 0.11 10 6 0.04 -0.10 -0.04 -0.05 0.09 0.07 -0.10 0.14 -0.04 11 6 -0.33 -0.09 -0.17 -0.11 -0.04 0.11 -0.19 0.04 -0.06 12 6 -0.33 0.09 -0.17 0.11 -0.04 -0.11 0.19 0.04 0.06 13 6 0.04 0.10 -0.04 0.05 0.09 -0.07 0.10 0.14 0.04 14 1 0.21 0.00 0.15 -0.07 0.19 0.12 -0.18 0.18 -0.07 15 1 -0.13 -0.06 -0.07 -0.17 -0.04 0.20 -0.35 0.02 -0.09 16 1 -0.13 0.06 -0.07 0.17 -0.04 -0.20 0.35 0.02 0.09 17 1 0.21 0.00 0.15 0.07 0.19 -0.12 0.18 0.18 0.07 18 6 -0.01 0.00 0.00 -0.11 -0.19 0.05 -0.04 0.03 -0.01 19 1 0.02 -0.01 0.10 -0.18 -0.35 0.02 -0.03 -0.01 0.07 20 1 0.10 0.03 -0.13 -0.19 -0.14 0.11 0.01 0.08 -0.09 21 6 -0.01 0.00 0.00 0.11 -0.19 -0.05 0.04 0.03 0.01 22 1 0.02 0.01 0.10 0.18 -0.34 -0.02 0.03 -0.01 -0.07 23 1 0.10 -0.03 -0.13 0.19 -0.14 -0.11 -0.01 0.08 0.09 4 5 6 A A A Frequencies -- 155.0613 192.6417 230.1094 Red. masses -- 8.9858 13.6487 5.5493 Frc consts -- 0.1273 0.2984 0.1731 IR Inten -- 6.3329 0.2313 0.8704 Raman Activ -- 1.5745 0.1587 2.2019 Depolar (P) -- 0.4318 0.7497 0.7500 Depolar (U) -- 0.6031 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 -0.03 0.13 -0.01 0.04 -0.04 0.07 0.06 2 8 0.11 0.00 -0.04 0.60 0.00 0.50 0.00 0.05 0.00 3 6 0.12 -0.01 -0.03 0.13 0.01 0.04 0.04 0.07 -0.06 4 6 -0.05 0.00 -0.19 -0.02 0.00 -0.10 -0.04 0.12 -0.06 5 6 -0.05 0.00 -0.19 -0.02 0.00 -0.10 0.04 0.12 0.06 6 1 -0.05 -0.02 -0.17 -0.09 0.00 -0.13 0.08 0.15 -0.02 7 1 -0.05 0.02 -0.17 -0.09 0.00 -0.13 -0.08 0.15 0.02 8 8 0.33 -0.02 0.19 -0.15 0.04 -0.23 0.10 0.05 -0.06 9 8 0.33 0.02 0.19 -0.15 -0.04 -0.23 -0.10 0.05 0.06 10 6 -0.12 0.00 0.05 -0.07 0.00 0.03 -0.10 -0.10 -0.09 11 6 -0.18 0.00 -0.02 -0.08 0.00 0.01 -0.23 -0.13 -0.19 12 6 -0.18 0.00 -0.02 -0.08 0.00 0.01 0.23 -0.13 0.19 13 6 -0.12 0.00 0.05 -0.07 0.00 0.03 0.10 -0.10 0.09 14 1 -0.07 0.00 0.08 -0.05 0.00 0.04 -0.16 -0.12 -0.15 15 1 -0.20 -0.01 -0.04 -0.08 0.00 0.00 -0.25 -0.14 -0.23 16 1 -0.20 0.01 -0.04 -0.08 0.00 0.00 0.25 -0.14 0.22 17 1 -0.07 0.00 0.08 -0.05 0.00 0.04 0.16 -0.12 0.15 18 6 -0.23 0.00 -0.03 -0.12 0.00 0.00 -0.08 -0.05 -0.09 19 1 -0.22 0.02 -0.04 -0.12 -0.02 0.01 -0.09 -0.13 -0.04 20 1 -0.24 -0.01 -0.02 -0.12 0.00 0.00 -0.05 0.10 -0.20 21 6 -0.23 0.00 -0.03 -0.12 0.00 0.00 0.08 -0.05 0.09 22 1 -0.22 -0.02 -0.04 -0.12 0.02 0.01 0.09 -0.13 0.04 23 1 -0.24 0.01 -0.02 -0.12 0.00 0.00 0.05 0.10 0.20 7 8 9 A A A Frequencies -- 263.3183 265.2262 403.2945 Red. masses -- 1.9061 3.7393 3.4718 Frc consts -- 0.0779 0.1550 0.3327 IR Inten -- 0.0141 3.6772 5.7807 Raman Activ -- 0.7873 4.9271 12.1981 Depolar (P) -- 0.7500 0.7459 0.4464 Depolar (U) -- 0.8571 0.8545 0.6173 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.03 0.00 0.05 0.03 0.00 0.06 2 8 0.00 -0.01 0.00 -0.01 0.00 0.05 -0.05 0.00 0.04 3 6 0.00 0.00 0.01 -0.03 0.00 0.05 0.03 0.00 0.06 4 6 0.02 0.00 0.02 -0.03 0.00 0.02 0.09 0.01 0.15 5 6 -0.02 0.00 -0.02 -0.03 0.00 0.02 0.09 -0.01 0.15 6 1 0.00 0.00 0.01 -0.05 0.00 0.00 0.10 0.00 0.17 7 1 0.00 0.00 -0.01 -0.05 0.00 0.00 0.10 0.00 0.17 8 8 -0.03 0.00 -0.05 -0.05 0.02 0.07 0.06 -0.04 -0.07 9 8 0.03 0.00 0.05 -0.05 -0.02 0.07 0.06 0.04 -0.07 10 6 0.05 -0.04 0.04 0.21 0.00 0.08 -0.08 0.00 -0.13 11 6 0.04 0.00 0.00 0.07 0.00 -0.09 0.10 0.02 0.04 12 6 -0.04 0.00 -0.01 0.07 0.00 -0.09 0.10 -0.02 0.04 13 6 -0.05 -0.04 -0.04 0.21 0.00 0.08 -0.08 0.00 -0.13 14 1 0.11 -0.04 0.09 0.39 0.00 0.21 -0.21 0.01 -0.22 15 1 0.10 0.01 -0.01 0.10 0.01 -0.11 0.16 0.03 0.08 16 1 -0.10 0.01 0.01 0.10 -0.01 -0.11 0.16 -0.03 0.08 17 1 -0.11 -0.04 -0.08 0.39 0.00 0.21 -0.21 -0.01 -0.22 18 6 -0.16 0.03 -0.05 -0.14 0.00 -0.16 -0.15 -0.01 -0.05 19 1 -0.30 -0.13 -0.29 -0.16 0.01 -0.27 -0.20 0.00 -0.25 20 1 -0.41 0.23 0.11 -0.24 -0.02 -0.05 -0.32 -0.01 0.13 21 6 0.16 0.03 0.05 -0.14 0.00 -0.16 -0.15 0.01 -0.05 22 1 0.30 -0.13 0.29 -0.16 -0.01 -0.27 -0.20 0.00 -0.25 23 1 0.41 0.23 -0.11 -0.24 0.02 -0.05 -0.32 0.01 0.13 10 11 12 A A A Frequencies -- 436.1811 483.8206 588.0861 Red. masses -- 8.3137 6.0043 4.1030 Frc consts -- 0.9319 0.8281 0.8360 IR Inten -- 11.0840 0.3518 0.2499 Raman Activ -- 1.5556 10.4189 5.7877 Depolar (P) -- 0.7478 0.7500 0.7500 Depolar (U) -- 0.8557 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.08 -0.13 0.07 -0.14 0.02 -0.02 0.01 2 8 0.19 0.00 -0.22 0.00 0.06 0.00 0.00 -0.03 0.00 3 6 0.07 0.01 -0.08 0.13 0.07 0.14 -0.02 -0.02 -0.01 4 6 0.18 -0.03 -0.07 0.24 -0.04 0.27 -0.02 0.03 -0.02 5 6 0.18 0.03 -0.07 -0.24 -0.04 -0.27 0.02 0.03 0.02 6 1 0.23 0.01 -0.07 0.21 -0.19 0.38 0.04 0.06 -0.02 7 1 0.23 -0.01 -0.07 -0.21 -0.19 -0.38 -0.04 0.06 0.02 8 8 -0.22 0.20 0.24 0.03 0.04 -0.14 -0.02 -0.02 0.03 9 8 -0.22 -0.20 0.24 -0.03 0.04 0.14 0.02 -0.02 -0.03 10 6 -0.07 -0.01 -0.10 -0.02 0.02 -0.08 0.20 0.14 0.00 11 6 0.07 0.00 0.06 0.05 0.00 -0.02 0.02 0.03 -0.15 12 6 0.07 0.00 0.06 -0.05 0.00 0.02 -0.02 0.03 0.15 13 6 -0.07 0.01 -0.10 0.02 0.02 0.08 -0.20 0.14 0.00 14 1 -0.20 0.01 -0.18 -0.05 -0.03 -0.13 0.47 0.06 0.14 15 1 0.15 0.02 0.12 -0.03 -0.01 0.03 -0.03 0.05 0.07 16 1 0.15 -0.02 0.12 0.03 -0.01 -0.03 0.03 0.05 -0.07 17 1 -0.20 -0.01 -0.18 0.05 -0.03 0.13 -0.47 0.06 -0.14 18 6 -0.07 -0.01 0.02 0.03 -0.11 -0.04 0.03 -0.15 -0.16 19 1 -0.11 0.00 -0.11 0.06 -0.06 -0.03 0.08 -0.09 -0.11 20 1 -0.17 0.01 0.12 0.06 -0.12 -0.06 0.09 -0.09 -0.25 21 6 -0.07 0.01 0.02 -0.03 -0.11 0.04 -0.03 -0.15 0.16 22 1 -0.11 0.00 -0.11 -0.06 -0.06 0.03 -0.08 -0.09 0.11 23 1 -0.17 -0.01 0.12 -0.06 -0.12 0.06 -0.09 -0.09 0.25 13 14 15 A A A Frequencies -- 619.4084 635.2722 648.8710 Red. masses -- 3.0793 5.8162 4.5375 Frc consts -- 0.6961 1.3830 1.1256 IR Inten -- 0.5117 0.0776 11.1497 Raman Activ -- 3.9466 16.4149 1.2359 Depolar (P) -- 0.7500 0.2756 0.7500 Depolar (U) -- 0.8571 0.4321 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.06 0.06 -0.05 0.05 -0.15 -0.09 0.05 2 8 0.00 0.06 0.00 -0.03 0.00 -0.03 0.00 -0.10 0.00 3 6 -0.01 0.05 0.06 0.06 0.05 0.05 0.15 -0.09 -0.05 4 6 -0.05 -0.07 0.05 0.06 0.02 0.05 0.20 0.12 -0.01 5 6 0.05 -0.07 -0.05 0.06 -0.02 0.05 -0.20 0.12 0.01 6 1 -0.11 -0.19 0.13 0.12 0.00 0.10 0.36 0.28 -0.08 7 1 0.11 -0.19 -0.13 0.12 0.00 0.10 -0.36 0.28 0.08 8 8 0.06 -0.01 -0.07 -0.01 0.07 -0.01 -0.12 0.05 0.09 9 8 -0.06 -0.01 0.07 -0.01 -0.07 -0.02 0.12 0.05 -0.09 10 6 0.09 -0.04 0.18 -0.15 0.03 0.18 0.03 -0.06 0.12 11 6 -0.12 -0.04 -0.02 -0.03 0.30 -0.02 -0.08 -0.04 0.00 12 6 0.12 -0.04 0.02 -0.03 -0.30 -0.02 0.08 -0.04 0.00 13 6 -0.09 -0.04 -0.18 -0.15 -0.03 0.18 -0.03 -0.06 -0.12 14 1 0.28 0.06 0.39 -0.08 -0.20 0.06 0.13 0.01 0.25 15 1 -0.02 -0.03 -0.05 -0.10 0.28 -0.14 0.02 -0.03 -0.03 16 1 0.02 -0.03 0.05 -0.10 -0.28 -0.14 -0.02 -0.03 0.03 17 1 -0.28 0.06 -0.39 -0.08 0.20 0.06 -0.13 0.01 -0.25 18 6 0.00 0.07 0.04 0.07 0.06 -0.20 -0.01 0.05 0.03 19 1 0.07 0.10 0.22 0.11 -0.02 0.05 0.04 0.07 0.16 20 1 0.18 0.04 -0.12 0.16 -0.12 -0.22 0.12 0.02 -0.08 21 6 0.00 0.07 -0.04 0.07 -0.06 -0.20 0.01 0.05 -0.03 22 1 -0.07 0.10 -0.22 0.11 0.02 0.05 -0.04 0.07 -0.16 23 1 -0.18 0.04 0.12 0.16 0.12 -0.22 -0.12 0.02 0.08 16 17 18 A A A Frequencies -- 685.7658 791.5294 810.4080 Red. masses -- 10.5916 8.3404 3.4236 Frc consts -- 2.9347 3.0787 1.3248 IR Inten -- 1.7423 20.7598 3.5188 Raman Activ -- 10.3096 0.4402 5.9753 Depolar (P) -- 0.1274 0.7500 0.3475 Depolar (U) -- 0.2260 0.8571 0.5158 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.36 0.06 0.13 -0.04 -0.28 0.20 0.05 0.19 2 8 -0.21 0.00 0.13 0.00 -0.03 0.00 -0.04 0.00 -0.13 3 6 0.03 0.36 0.06 -0.13 -0.04 0.28 0.20 -0.05 0.19 4 6 0.00 0.05 -0.05 -0.12 0.35 0.15 -0.04 0.03 -0.02 5 6 0.00 -0.05 -0.05 0.12 0.35 -0.15 -0.04 -0.03 -0.02 6 1 -0.20 -0.21 0.08 -0.03 0.30 0.24 -0.06 0.03 -0.03 7 1 -0.20 0.21 0.08 0.03 0.30 -0.24 -0.06 -0.03 -0.03 8 8 0.10 0.39 -0.09 -0.08 -0.21 0.01 -0.06 -0.02 -0.04 9 8 0.10 -0.39 -0.09 0.08 -0.21 -0.01 -0.06 0.02 -0.04 10 6 0.05 0.00 -0.03 -0.04 -0.03 0.01 0.05 0.02 0.03 11 6 -0.02 -0.11 -0.01 -0.04 0.00 0.00 -0.01 -0.06 -0.02 12 6 -0.02 0.11 -0.01 0.04 0.00 0.00 -0.01 0.06 -0.02 13 6 0.05 0.00 -0.03 0.04 -0.03 -0.01 0.05 -0.02 0.03 14 1 -0.03 0.06 -0.04 -0.07 -0.01 0.01 -0.30 0.00 -0.25 15 1 -0.13 -0.13 -0.05 0.11 0.03 0.06 -0.37 -0.14 -0.25 16 1 -0.13 0.13 -0.05 -0.11 0.03 -0.06 -0.37 0.14 -0.25 17 1 -0.03 -0.06 -0.04 0.07 -0.01 -0.01 -0.30 0.00 -0.25 18 6 -0.02 -0.02 0.05 -0.01 0.00 0.01 -0.03 0.01 0.00 19 1 0.00 0.06 0.04 0.01 0.01 0.09 0.02 0.09 0.07 20 1 0.01 0.01 0.01 0.07 -0.01 -0.05 0.04 -0.05 -0.04 21 6 -0.02 0.02 0.05 0.01 0.00 -0.01 -0.03 -0.01 0.00 22 1 0.00 -0.06 0.04 -0.01 0.01 -0.09 0.02 -0.09 0.07 23 1 0.01 -0.01 0.01 -0.07 -0.01 0.05 0.04 0.05 -0.04 19 20 21 A A A Frequencies -- 819.3898 847.7789 861.3281 Red. masses -- 1.4503 6.5408 3.5389 Frc consts -- 0.5737 2.7698 1.5469 IR Inten -- 131.1607 1.6514 12.2397 Raman Activ -- 7.8645 10.2426 16.5661 Depolar (P) -- 0.2207 0.7500 0.0223 Depolar (U) -- 0.3616 0.8571 0.0437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.06 0.33 0.03 0.26 -0.03 0.00 -0.02 2 8 0.03 0.00 0.04 0.00 0.02 0.00 0.00 0.00 0.02 3 6 -0.07 0.01 -0.06 -0.33 0.03 -0.26 -0.03 0.00 -0.02 4 6 0.02 0.02 0.03 0.14 0.02 0.17 0.02 -0.01 0.00 5 6 0.02 -0.02 0.03 -0.14 0.02 -0.17 0.02 0.01 0.00 6 1 0.29 -0.01 0.16 0.33 0.03 0.25 -0.10 0.03 -0.09 7 1 0.29 0.01 0.16 -0.33 0.03 -0.25 -0.10 -0.03 -0.09 8 8 0.01 0.00 0.02 0.07 -0.04 0.07 0.01 0.00 0.01 9 8 0.01 0.00 0.02 -0.07 -0.04 -0.07 0.01 0.00 0.01 10 6 0.04 0.02 0.05 -0.04 -0.04 0.02 0.07 0.01 -0.04 11 6 -0.01 -0.04 0.01 -0.02 0.04 -0.01 0.03 0.14 -0.10 12 6 -0.01 0.04 0.01 0.02 0.04 0.01 0.03 -0.14 -0.10 13 6 0.04 -0.02 0.05 0.04 -0.04 -0.02 0.07 -0.01 -0.04 14 1 -0.31 -0.04 -0.25 0.05 -0.01 0.11 -0.05 -0.11 -0.21 15 1 -0.37 -0.12 -0.21 0.16 0.07 0.04 -0.07 0.11 -0.40 16 1 -0.37 0.12 -0.21 -0.16 0.07 -0.04 -0.07 -0.11 -0.40 17 1 -0.31 0.04 -0.25 -0.05 -0.01 -0.11 -0.05 0.11 -0.21 18 6 0.02 0.00 -0.04 -0.04 -0.01 0.00 -0.05 0.21 0.17 19 1 -0.02 -0.05 -0.10 0.00 -0.04 0.16 -0.09 0.21 0.09 20 1 -0.04 0.01 0.02 0.04 -0.01 -0.08 -0.06 0.17 0.20 21 6 0.02 0.00 -0.04 0.04 -0.01 0.00 -0.05 -0.21 0.17 22 1 -0.02 0.05 -0.10 0.00 -0.04 -0.16 -0.09 -0.21 0.09 23 1 -0.04 -0.01 0.02 -0.04 -0.01 0.08 -0.06 -0.17 0.20 22 23 24 A A A Frequencies -- 897.3226 926.2499 937.8693 Red. masses -- 1.1942 7.1358 1.7699 Frc consts -- 0.5665 3.6070 0.9172 IR Inten -- 4.4159 1.1633 0.9715 Raman Activ -- 10.1579 4.0378 16.0231 Depolar (P) -- 0.4461 0.5380 0.7500 Depolar (U) -- 0.6170 0.6996 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 0.06 0.06 -0.05 -0.01 0.00 2 8 0.02 0.00 0.00 -0.28 0.00 0.27 0.00 -0.01 0.00 3 6 -0.01 0.00 -0.01 -0.01 -0.06 0.06 0.05 -0.01 0.00 4 6 -0.01 0.02 0.02 0.27 -0.03 -0.28 -0.05 -0.02 -0.01 5 6 -0.01 -0.02 0.02 0.27 0.03 -0.28 0.05 -0.02 0.01 6 1 0.24 -0.02 0.16 0.15 -0.14 -0.27 0.09 -0.09 0.10 7 1 0.24 0.02 0.16 0.15 0.14 -0.27 -0.09 -0.09 -0.10 8 8 0.00 0.00 0.00 -0.05 -0.09 0.03 -0.01 0.01 0.00 9 8 0.00 0.00 0.00 -0.05 0.09 0.03 0.01 0.01 0.00 10 6 0.00 0.01 -0.02 0.00 -0.01 0.02 -0.08 -0.05 -0.02 11 6 0.01 -0.02 0.00 0.01 -0.01 0.03 -0.03 0.12 -0.05 12 6 0.01 0.02 0.00 0.01 0.01 0.03 0.03 0.12 0.05 13 6 0.00 -0.01 -0.02 0.00 0.01 0.02 0.08 -0.05 0.02 14 1 0.05 0.06 0.05 -0.19 -0.03 -0.13 0.16 -0.06 0.14 15 1 0.04 -0.02 0.00 0.08 0.01 0.07 0.50 0.21 0.20 16 1 0.04 0.02 -0.01 0.09 -0.01 0.07 -0.50 0.21 -0.20 17 1 0.05 -0.06 0.05 -0.19 0.03 -0.13 -0.16 -0.06 -0.14 18 6 -0.07 0.02 0.00 -0.03 -0.01 -0.02 -0.04 -0.04 0.01 19 1 0.15 0.34 0.28 0.07 0.11 0.11 -0.01 -0.09 0.17 20 1 0.27 -0.26 -0.21 0.11 -0.14 -0.10 0.06 -0.09 -0.07 21 6 -0.07 -0.02 0.00 -0.03 0.01 -0.02 0.04 -0.04 -0.01 22 1 0.15 -0.34 0.28 0.07 -0.11 0.11 0.01 -0.09 -0.17 23 1 0.27 0.26 -0.21 0.11 0.14 -0.10 -0.06 -0.09 0.07 25 26 27 A A A Frequencies -- 952.8205 973.8960 1009.9206 Red. masses -- 2.3855 1.2460 7.6751 Frc consts -- 1.2760 0.6963 4.6122 IR Inten -- 3.4039 21.5708 101.6637 Raman Activ -- 1.4830 23.2842 0.1506 Depolar (P) -- 0.7500 0.5496 0.7500 Depolar (U) -- 0.8571 0.7094 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.01 0.03 0.00 -0.12 -0.04 2 8 0.00 0.01 0.00 -0.02 0.00 0.01 0.00 0.55 0.00 3 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.00 -0.12 0.04 4 6 0.01 -0.01 -0.01 0.00 0.02 -0.03 0.14 -0.04 -0.14 5 6 -0.01 -0.01 0.01 0.00 -0.02 -0.03 -0.14 -0.04 0.14 6 1 -0.07 0.02 -0.06 0.46 -0.09 0.26 0.27 0.25 -0.33 7 1 0.07 0.02 0.06 0.46 0.09 0.26 -0.27 0.25 0.33 8 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 -0.02 9 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 0.02 10 6 -0.10 0.01 0.04 -0.03 0.02 -0.04 -0.01 -0.01 -0.01 11 6 0.00 -0.07 0.09 -0.02 0.01 -0.04 0.00 0.03 -0.02 12 6 0.00 -0.07 -0.09 -0.02 -0.01 -0.04 0.00 0.03 0.02 13 6 0.10 0.01 -0.04 -0.03 -0.02 -0.04 0.01 -0.01 0.01 14 1 -0.12 0.20 0.16 0.27 0.07 0.21 0.09 -0.03 0.05 15 1 0.22 -0.02 0.33 -0.09 0.00 -0.07 0.05 0.04 0.01 16 1 -0.22 -0.02 -0.33 -0.09 0.00 -0.07 -0.05 0.04 -0.01 17 1 0.12 0.20 -0.16 0.27 -0.07 0.21 -0.09 -0.03 -0.05 18 6 0.03 0.02 -0.19 0.02 0.00 0.04 -0.01 -0.01 0.01 19 1 0.11 0.21 -0.18 -0.07 -0.14 -0.05 -0.01 -0.02 0.03 20 1 0.08 0.12 -0.28 -0.09 0.16 0.06 0.01 -0.03 0.00 21 6 -0.03 0.02 0.19 0.02 0.00 0.04 0.01 -0.01 -0.01 22 1 -0.11 0.21 0.18 -0.07 0.14 -0.05 0.01 -0.02 -0.03 23 1 -0.08 0.12 0.28 -0.09 -0.16 0.06 -0.01 -0.03 0.00 28 29 30 A A A Frequencies -- 1066.1151 1067.3581 1097.1665 Red. masses -- 2.6862 1.7610 2.2152 Frc consts -- 1.7989 1.1820 1.5711 IR Inten -- 7.1998 4.7151 22.3313 Raman Activ -- 10.1445 14.9249 2.8564 Depolar (P) -- 0.2234 0.7500 0.7500 Depolar (U) -- 0.3653 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.06 -0.05 0.07 -0.04 -0.03 0.03 2 8 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 0.04 0.00 3 6 0.01 0.00 0.02 0.06 -0.05 -0.07 0.04 -0.03 -0.03 4 6 -0.02 -0.01 -0.01 -0.09 0.03 0.03 -0.05 0.01 0.01 5 6 -0.02 0.01 -0.01 0.09 0.03 -0.03 0.05 0.01 -0.01 6 1 0.09 -0.09 0.10 0.41 -0.18 0.41 0.14 -0.10 0.18 7 1 0.10 0.09 0.10 -0.41 -0.18 -0.41 -0.14 -0.10 -0.18 8 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 10 6 -0.08 -0.12 0.08 0.02 0.03 -0.04 0.02 -0.05 0.15 11 6 0.01 -0.14 -0.01 0.00 -0.07 0.02 0.01 0.11 0.02 12 6 0.01 0.14 -0.01 0.00 -0.07 -0.02 -0.01 0.11 -0.02 13 6 -0.08 0.12 0.08 -0.02 0.04 0.04 -0.02 -0.05 -0.15 14 1 -0.11 -0.13 0.07 0.07 0.07 0.03 -0.46 -0.12 -0.26 15 1 0.43 -0.10 -0.13 0.04 -0.06 0.13 -0.18 0.06 -0.19 16 1 0.43 0.10 -0.13 -0.03 -0.05 -0.13 0.18 0.06 0.19 17 1 -0.11 0.13 0.07 -0.07 0.07 -0.03 0.46 -0.12 0.26 18 6 0.04 0.16 -0.05 0.04 0.03 0.03 0.02 -0.04 -0.08 19 1 0.00 0.20 -0.22 -0.01 0.05 -0.17 0.03 -0.05 -0.03 20 1 -0.02 0.25 -0.02 -0.09 0.07 0.14 0.00 -0.07 -0.05 21 6 0.04 -0.16 -0.05 -0.04 0.02 -0.03 -0.02 -0.04 0.08 22 1 0.00 -0.20 -0.22 0.01 0.05 0.17 -0.03 -0.05 0.03 23 1 -0.03 -0.25 -0.02 0.09 0.07 -0.14 0.00 -0.07 0.05 31 32 33 A A A Frequencies -- 1116.5131 1149.1009 1161.0360 Red. masses -- 1.4135 1.5521 2.1293 Frc consts -- 1.0382 1.2075 1.6911 IR Inten -- 2.4917 0.1745 27.6175 Raman Activ -- 2.0290 0.2570 0.7499 Depolar (P) -- 0.6951 0.7500 0.7495 Depolar (U) -- 0.8201 0.8571 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.02 -0.02 0.03 0.08 0.08 -0.10 2 8 0.02 0.00 -0.02 0.00 0.02 0.00 0.00 -0.07 0.00 3 6 0.00 0.01 0.02 0.02 -0.02 -0.03 -0.08 0.08 0.10 4 6 -0.03 -0.02 -0.01 -0.01 0.02 0.04 0.03 -0.04 -0.10 5 6 -0.02 0.02 -0.01 0.01 0.02 -0.04 -0.03 -0.04 0.10 6 1 0.14 -0.22 0.21 -0.23 0.00 -0.03 0.57 0.07 0.03 7 1 0.14 0.22 0.21 0.23 0.00 0.03 -0.56 0.07 -0.03 8 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 9 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 10 6 0.05 -0.01 0.04 -0.09 -0.04 0.00 -0.03 -0.02 0.03 11 6 -0.04 0.03 -0.07 0.01 0.06 0.01 -0.02 0.02 -0.02 12 6 -0.04 -0.03 -0.07 -0.01 0.06 0.00 0.02 0.02 0.02 13 6 0.05 0.01 0.04 0.09 -0.04 0.00 0.03 -0.02 -0.03 14 1 -0.23 -0.14 -0.27 0.30 0.03 0.34 0.02 0.03 0.11 15 1 0.39 0.11 0.15 -0.28 0.00 -0.20 0.01 0.02 -0.04 16 1 0.39 -0.11 0.15 0.28 0.00 0.20 0.00 0.02 0.04 17 1 -0.23 0.14 -0.27 -0.30 0.03 -0.34 -0.02 0.03 -0.11 18 6 -0.02 -0.06 0.03 0.08 -0.02 -0.02 0.09 -0.01 0.00 19 1 -0.03 -0.15 0.11 0.00 -0.07 -0.21 -0.02 -0.09 -0.23 20 1 0.01 0.01 -0.03 -0.12 0.01 0.16 -0.13 0.05 0.18 21 6 -0.02 0.06 0.03 -0.08 -0.02 0.02 -0.09 -0.01 0.00 22 1 -0.03 0.15 0.11 0.00 -0.07 0.21 0.02 -0.09 0.23 23 1 0.01 -0.01 -0.03 0.12 0.01 -0.16 0.13 0.05 -0.18 34 35 36 A A A Frequencies -- 1166.1395 1182.1446 1189.1101 Red. masses -- 1.5243 1.5743 1.6794 Frc consts -- 1.2213 1.2962 1.3991 IR Inten -- 27.6616 15.3964 2.5670 Raman Activ -- 29.1457 1.6036 8.9139 Depolar (P) -- 0.2227 0.7500 0.4787 Depolar (U) -- 0.3643 0.8571 0.6475 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.04 0.00 0.01 -0.02 0.02 0.01 -0.01 2 8 -0.04 0.00 0.04 0.00 -0.01 0.00 -0.02 0.00 0.02 3 6 0.04 -0.02 -0.04 0.00 0.01 0.02 0.02 -0.01 -0.01 4 6 -0.02 0.08 0.03 -0.03 0.00 -0.04 -0.02 0.03 0.01 5 6 -0.02 -0.08 0.03 0.03 0.00 0.04 -0.02 -0.03 0.01 6 1 0.20 0.54 -0.24 0.28 -0.04 0.12 0.14 0.24 -0.09 7 1 0.20 -0.54 -0.24 -0.28 -0.04 -0.12 0.14 -0.24 -0.09 8 8 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 9 8 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 10 6 -0.02 -0.04 0.03 -0.03 -0.02 -0.05 0.06 0.10 -0.01 11 6 0.02 -0.01 -0.05 0.07 0.01 0.07 -0.07 0.00 0.02 12 6 0.02 0.01 -0.05 -0.07 0.01 -0.07 -0.07 0.00 0.02 13 6 -0.02 0.04 0.03 0.03 -0.02 0.05 0.06 -0.10 -0.01 14 1 -0.01 -0.14 -0.03 0.20 0.02 0.14 -0.19 0.33 -0.04 15 1 0.16 -0.01 -0.14 -0.34 -0.07 -0.20 0.13 0.07 0.38 16 1 0.16 0.01 -0.14 0.34 -0.07 0.20 0.14 -0.07 0.38 17 1 -0.01 0.14 -0.03 -0.20 0.02 -0.14 -0.19 -0.33 -0.04 18 6 -0.01 -0.05 0.03 -0.10 0.00 -0.03 0.01 0.09 -0.03 19 1 -0.01 -0.10 0.08 0.04 0.11 0.24 -0.01 0.04 -0.04 20 1 0.02 -0.02 -0.02 0.16 -0.09 -0.23 0.01 0.24 -0.09 21 6 -0.01 0.05 0.03 0.10 0.00 0.03 0.01 -0.09 -0.03 22 1 -0.01 0.10 0.08 -0.04 0.11 -0.24 -0.01 -0.04 -0.04 23 1 0.02 0.02 -0.02 -0.16 -0.09 0.23 0.01 -0.24 -0.09 37 38 39 A A A Frequencies -- 1294.3399 1303.3122 1317.4874 Red. masses -- 1.2204 2.0960 1.5862 Frc consts -- 1.2047 2.0976 1.6222 IR Inten -- 1.1542 221.3889 114.7125 Raman Activ -- 9.8167 61.2530 10.8387 Depolar (P) -- 0.7500 0.2228 0.2191 Depolar (U) -- 0.8571 0.3645 0.3594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.12 -0.06 0.10 0.08 0.05 -0.09 2 8 0.00 0.01 0.00 0.08 0.00 -0.07 -0.05 0.00 0.05 3 6 0.01 0.00 0.00 -0.12 0.06 0.10 0.08 -0.05 -0.09 4 6 0.00 0.00 0.00 0.07 0.05 -0.02 -0.02 -0.03 0.03 5 6 0.00 0.00 0.00 0.07 -0.05 -0.02 -0.02 0.03 0.03 6 1 -0.01 -0.02 0.02 -0.04 0.10 -0.11 -0.15 -0.21 0.11 7 1 0.01 -0.02 -0.02 -0.04 -0.10 -0.11 -0.15 0.21 0.11 8 8 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.01 0.01 9 8 0.00 0.00 0.00 0.01 0.03 -0.01 -0.01 -0.01 0.01 10 6 -0.03 0.04 0.02 -0.03 0.05 0.02 0.00 0.02 0.00 11 6 0.05 -0.04 -0.05 0.02 -0.02 -0.03 0.02 0.00 0.01 12 6 -0.05 -0.04 0.05 0.02 0.02 -0.03 0.02 0.00 0.01 13 6 0.03 0.04 -0.02 -0.03 -0.05 0.02 0.00 -0.02 0.00 14 1 -0.17 0.35 0.14 -0.17 0.41 0.17 -0.15 0.34 0.13 15 1 0.29 -0.06 -0.47 0.19 -0.03 -0.31 0.16 -0.03 -0.34 16 1 -0.29 -0.06 0.47 0.19 0.03 -0.31 0.16 0.03 -0.34 17 1 0.17 0.35 -0.14 -0.17 -0.41 0.17 -0.15 -0.34 0.13 18 6 -0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.01 0.01 -0.01 19 1 -0.01 -0.03 0.03 -0.04 -0.19 0.14 -0.05 -0.25 0.17 20 1 0.01 -0.09 0.02 0.02 0.05 -0.05 0.04 -0.04 -0.04 21 6 0.01 -0.01 -0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.01 22 1 0.01 -0.03 -0.03 -0.04 0.19 0.14 -0.05 0.25 0.17 23 1 -0.01 -0.09 -0.02 0.02 -0.06 -0.05 0.04 0.04 -0.04 40 41 42 A A A Frequencies -- 1380.0562 1407.6450 1419.9759 Red. masses -- 1.1121 1.8136 1.0864 Frc consts -- 1.2479 2.1173 1.2907 IR Inten -- 4.9888 21.8790 1.5975 Raman Activ -- 8.6052 31.5784 3.9260 Depolar (P) -- 0.5574 0.2893 0.7500 Depolar (U) -- 0.7158 0.4488 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 -0.02 0.04 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 -0.02 0.02 0.04 0.00 0.00 0.00 4 6 0.01 0.01 0.01 -0.02 -0.03 -0.02 0.00 0.00 -0.01 5 6 0.01 -0.01 0.01 -0.02 0.03 -0.02 0.00 0.00 0.01 6 1 -0.08 -0.04 0.01 0.17 0.12 -0.06 -0.01 -0.04 0.02 7 1 -0.08 0.04 0.01 0.17 -0.12 -0.06 0.01 -0.04 -0.02 8 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 10 6 0.00 -0.01 -0.01 0.05 -0.07 -0.06 0.00 0.00 -0.01 11 6 0.04 -0.01 0.02 -0.05 0.00 0.09 0.03 0.00 0.02 12 6 0.04 0.01 0.02 -0.05 0.00 0.09 -0.03 0.00 -0.02 13 6 0.00 0.01 -0.01 0.05 0.07 -0.06 0.00 0.00 0.01 14 1 0.08 -0.17 -0.06 0.07 -0.11 -0.07 -0.02 0.04 0.00 15 1 -0.13 -0.03 0.08 0.04 0.00 -0.05 -0.01 -0.01 -0.01 16 1 -0.13 0.03 0.08 0.04 0.00 -0.05 0.01 -0.01 0.01 17 1 0.08 0.17 -0.06 0.07 0.11 -0.07 0.02 0.04 0.00 18 6 -0.04 0.01 -0.01 0.01 0.09 -0.06 0.05 0.01 0.00 19 1 -0.07 -0.23 0.22 -0.09 -0.43 0.29 -0.09 -0.48 0.19 20 1 0.13 0.42 -0.35 -0.04 -0.29 0.16 0.06 0.42 -0.20 21 6 -0.04 -0.01 -0.01 0.01 -0.09 -0.06 -0.05 0.01 0.00 22 1 -0.07 0.23 0.22 -0.09 0.43 0.29 0.09 -0.48 -0.19 23 1 0.13 -0.42 -0.35 -0.04 0.29 0.16 -0.06 0.42 0.20 43 44 45 A A A Frequencies -- 1465.3365 1515.0494 1529.0313 Red. masses -- 1.5289 1.3793 1.4034 Frc consts -- 1.9342 1.8654 1.9331 IR Inten -- 4.8844 7.4927 1.1147 Raman Activ -- 1.6441 0.3271 0.3158 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.23 0.58 -0.28 0.00 0.01 -0.01 0.01 0.00 0.00 7 1 -0.23 0.58 0.28 0.00 0.01 0.01 -0.01 0.00 0.00 8 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.02 0.01 0.02 -0.01 0.06 0.00 11 6 0.01 0.00 0.00 0.00 0.02 0.00 -0.06 -0.02 0.09 12 6 -0.01 0.00 0.00 0.00 0.02 0.00 0.06 -0.02 -0.09 13 6 0.00 0.00 0.00 0.02 0.01 -0.02 0.01 0.06 0.00 14 1 -0.02 0.03 0.00 0.02 -0.08 -0.02 0.23 -0.42 -0.16 15 1 -0.01 0.00 -0.02 0.05 0.02 -0.11 0.27 -0.03 -0.38 16 1 0.01 0.00 0.02 -0.05 0.02 0.11 -0.27 -0.03 0.38 17 1 0.02 0.03 0.00 -0.02 -0.08 0.02 -0.23 -0.42 0.16 18 6 0.00 0.00 0.00 -0.01 -0.09 0.08 0.02 0.00 -0.04 19 1 -0.01 -0.05 0.02 0.07 0.36 -0.23 0.01 -0.06 0.02 20 1 0.01 0.02 -0.02 0.06 0.46 -0.24 -0.03 -0.04 0.03 21 6 0.00 0.00 0.00 0.01 -0.09 -0.08 -0.02 0.00 0.04 22 1 0.01 -0.05 -0.02 -0.07 0.36 0.23 -0.01 -0.06 -0.02 23 1 -0.01 0.02 0.02 -0.06 0.46 0.24 0.03 -0.04 -0.03 46 47 48 A A A Frequencies -- 1545.5022 1600.9318 1655.5080 Red. masses -- 2.3408 1.7033 3.6743 Frc consts -- 3.2942 2.5721 5.9331 IR Inten -- 31.2740 4.0407 7.2529 Raman Activ -- 92.7892 5.2815 5.9820 Depolar (P) -- 0.2791 0.4929 0.7428 Depolar (U) -- 0.4364 0.6603 0.8524 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.02 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.02 4 6 0.05 0.19 0.00 -0.01 -0.05 0.00 -0.01 -0.21 0.02 5 6 0.05 -0.19 0.00 -0.01 0.05 0.00 -0.01 0.21 0.02 6 1 -0.30 -0.16 0.17 0.05 0.02 -0.04 0.13 0.10 -0.21 7 1 -0.30 0.16 0.17 0.05 -0.02 -0.04 0.13 -0.10 -0.21 8 8 -0.01 -0.02 0.02 0.00 0.01 0.00 0.01 0.02 -0.01 9 8 -0.01 0.02 0.02 0.00 -0.01 0.00 0.01 -0.02 -0.01 10 6 -0.03 0.08 0.02 -0.02 -0.09 0.03 -0.08 0.22 0.05 11 6 0.00 -0.06 -0.06 0.08 0.00 -0.11 0.05 -0.09 -0.05 12 6 0.00 0.06 -0.06 0.08 0.00 -0.11 0.05 0.09 -0.05 13 6 -0.03 -0.08 0.02 -0.02 0.09 0.03 -0.08 -0.22 0.05 14 1 0.11 -0.19 -0.06 -0.20 0.26 0.17 0.19 -0.28 -0.12 15 1 0.02 -0.03 0.22 -0.31 0.00 0.42 0.07 -0.09 0.00 16 1 0.02 0.03 0.22 -0.31 0.00 0.42 0.07 0.09 0.00 17 1 0.11 0.19 -0.06 -0.20 -0.26 0.17 0.19 0.28 -0.12 18 6 0.01 0.07 0.00 -0.01 0.04 0.01 -0.01 0.05 0.02 19 1 -0.07 -0.21 0.10 -0.06 -0.15 0.10 -0.15 -0.22 -0.10 20 1 -0.02 -0.31 0.19 0.01 -0.13 0.07 0.17 -0.23 -0.05 21 6 0.01 -0.07 0.00 -0.01 -0.04 0.01 -0.01 -0.05 0.02 22 1 -0.07 0.21 0.10 -0.06 0.15 0.10 -0.15 0.22 -0.10 23 1 -0.02 0.31 0.19 0.01 0.13 0.07 0.17 0.23 -0.05 49 50 51 A A A Frequencies -- 1669.4329 1702.8739 1725.2198 Red. masses -- 1.1684 1.1368 2.6357 Frc consts -- 1.9185 1.9422 4.6221 IR Inten -- 17.4985 6.2585 14.1846 Raman Activ -- 14.0443 19.3671 12.3471 Depolar (P) -- 0.7500 0.7008 0.7500 Depolar (U) -- 0.8571 0.8241 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.01 -0.03 -0.02 -0.01 -0.01 7 1 0.00 0.00 0.00 0.01 -0.01 -0.03 0.02 -0.01 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.03 0.03 -0.01 0.03 0.01 0.13 -0.10 -0.12 11 6 0.02 -0.01 -0.02 0.01 -0.02 -0.02 -0.11 0.07 0.12 12 6 -0.02 -0.01 0.02 0.01 0.02 -0.02 0.11 0.07 -0.12 13 6 0.03 0.03 -0.03 -0.01 -0.03 0.01 -0.13 -0.10 0.12 14 1 0.03 -0.13 -0.02 0.03 -0.04 -0.01 -0.10 0.42 0.05 15 1 -0.03 -0.02 0.04 0.00 -0.02 0.01 0.12 0.09 -0.20 16 1 0.03 -0.02 -0.04 0.00 0.02 0.01 -0.12 0.09 0.20 17 1 -0.03 -0.13 0.02 0.03 0.04 -0.01 0.10 0.42 -0.05 18 6 -0.01 0.04 0.04 0.01 -0.02 -0.05 0.01 0.00 0.00 19 1 -0.22 -0.19 -0.40 0.21 0.16 0.44 -0.09 -0.03 -0.32 20 1 0.35 -0.23 -0.23 -0.35 0.19 0.25 0.18 -0.09 -0.15 21 6 0.01 0.04 -0.04 0.01 0.02 -0.05 -0.01 0.00 0.00 22 1 0.22 -0.19 0.40 0.21 -0.16 0.44 0.09 -0.03 0.32 23 1 -0.35 -0.23 0.23 -0.35 -0.19 0.25 -0.18 -0.09 0.15 52 53 54 A A A Frequencies -- 1980.6487 2064.4789 3206.8145 Red. masses -- 12.7057 12.3336 1.0742 Frc consts -- 29.3672 30.9714 6.5086 IR Inten -- 637.9331 229.8981 9.0426 Raman Activ -- 34.3222 96.4285 54.1731 Depolar (P) -- 0.7500 0.1211 0.7500 Depolar (U) -- 0.8571 0.2160 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.51 0.16 -0.19 0.54 0.14 0.00 0.00 0.00 2 8 0.00 -0.02 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 3 6 0.22 0.51 -0.16 -0.19 -0.54 0.14 0.00 0.00 0.00 4 6 -0.02 -0.05 0.02 0.03 0.04 -0.02 0.00 0.00 0.00 5 6 0.02 -0.05 -0.02 0.03 -0.04 -0.02 0.00 0.00 0.00 6 1 0.05 0.09 -0.05 -0.08 -0.13 0.03 0.00 0.00 0.00 7 1 -0.05 0.09 0.05 -0.08 0.13 0.03 0.00 0.00 0.00 8 8 -0.13 -0.34 0.09 0.11 0.32 -0.08 0.00 0.00 0.00 9 8 0.13 -0.34 -0.09 0.11 -0.32 -0.08 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 11 6 0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 15 1 -0.04 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.01 0.00 16 1 0.04 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 18 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.04 19 1 -0.01 0.03 -0.04 0.01 0.04 -0.02 -0.10 0.03 0.01 20 1 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.48 0.21 0.46 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.04 22 1 0.01 0.03 0.04 0.01 -0.04 -0.02 0.10 0.03 -0.01 23 1 -0.02 -0.01 0.03 0.00 -0.01 -0.01 -0.48 0.21 -0.47 55 56 57 A A A Frequencies -- 3228.0244 3290.0512 3304.6768 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5741 6.9402 7.0225 IR Inten -- 20.7247 3.3009 7.8819 Raman Activ -- 182.1624 18.4156 38.7019 Depolar (P) -- 0.1831 0.7500 0.5741 Depolar (U) -- 0.3096 0.8571 0.7294 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 15 1 0.00 0.02 0.00 -0.01 0.04 0.00 0.01 -0.05 0.00 16 1 0.00 -0.02 0.00 0.01 0.04 0.00 0.01 0.05 0.00 17 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 18 6 0.03 0.02 0.04 -0.06 0.02 0.01 0.06 -0.02 -0.01 19 1 0.15 -0.05 -0.03 0.62 -0.25 -0.19 -0.61 0.25 0.19 20 1 -0.47 -0.20 -0.46 0.05 0.03 0.06 -0.09 -0.05 -0.10 21 6 0.03 -0.02 0.04 0.06 0.02 -0.01 0.06 0.02 -0.01 22 1 0.15 0.05 -0.03 -0.63 -0.25 0.19 -0.61 -0.25 0.19 23 1 -0.47 0.20 -0.46 -0.05 0.03 -0.06 -0.09 0.05 -0.10 58 59 60 A A A Frequencies -- 3339.3867 3350.3887 3362.7511 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1327 7.1942 7.2864 IR Inten -- 1.1652 4.0909 10.0604 Raman Activ -- 48.9315 88.7582 19.7215 Depolar (P) -- 0.7500 0.7498 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.03 -0.04 0.02 0.02 -0.03 -0.02 -0.01 0.02 11 6 0.00 -0.03 0.00 0.01 -0.05 0.01 0.01 -0.05 0.00 12 6 0.00 -0.03 0.00 0.01 0.05 0.01 -0.01 -0.05 0.00 13 6 -0.03 0.03 0.04 0.02 -0.02 -0.03 0.02 -0.01 -0.02 14 1 -0.33 -0.31 0.44 -0.23 -0.22 0.31 0.17 0.16 -0.23 15 1 -0.04 0.32 -0.04 -0.07 0.54 -0.06 -0.08 0.61 -0.07 16 1 0.04 0.32 0.04 -0.07 -0.54 -0.06 0.08 0.62 0.07 17 1 0.33 -0.31 -0.44 -0.23 0.22 0.31 -0.17 0.16 0.23 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.01 0.01 -0.04 0.02 0.01 -0.03 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 -0.01 -0.04 -0.02 0.01 0.03 0.01 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 3372.9956 3470.0275 3487.6350 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3629 7.7395 7.8861 IR Inten -- 13.0664 0.1236 1.2553 Raman Activ -- 212.3999 42.8304 73.3533 Depolar (P) -- 0.1480 0.7500 0.1017 Depolar (U) -- 0.2578 0.8571 0.1847 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 5 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 6 1 0.00 0.00 0.00 -0.22 0.42 0.52 -0.22 0.42 0.52 7 1 0.00 0.00 0.00 0.22 0.42 -0.52 -0.22 -0.42 0.52 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.28 0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 0.44 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 16 1 -0.06 -0.44 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 17 1 0.28 -0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1501.122422003.194462628.45641 X 1.00000 0.00000 -0.00152 Y 0.00000 1.00000 0.00000 Z 0.00152 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05770 0.04324 0.03295 Rotational constants (GHZ): 1.20226 0.90093 0.68662 1 imaginary frequencies ignored. Zero-point vibrational energy 513160.2 (Joules/Mol) 122.64823 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.02 189.11 223.10 277.17 331.08 (Kelvin) 378.86 381.60 580.25 627.57 696.11 846.12 891.19 914.01 933.58 986.66 1138.83 1165.99 1178.92 1219.76 1239.26 1291.05 1332.67 1349.38 1370.89 1401.22 1453.05 1533.90 1535.69 1578.58 1606.41 1653.30 1670.47 1677.81 1700.84 1710.86 1862.26 1875.17 1895.57 1985.59 2025.28 2043.03 2108.29 2179.82 2199.93 2223.63 2303.38 2381.90 2401.94 2450.05 2482.20 2849.71 2970.32 4613.89 4644.40 4733.64 4754.69 4804.63 4820.46 4838.24 4852.98 4992.59 5017.92 Zero-point correction= 0.195452 (Hartree/Particle) Thermal correction to Energy= 0.204912 Thermal correction to Enthalpy= 0.205857 Thermal correction to Gibbs Free Energy= 0.159902 Sum of electronic and zero-point Energies= -605.408139 Sum of electronic and thermal Energies= -605.398679 Sum of electronic and thermal Enthalpies= -605.397735 Sum of electronic and thermal Free Energies= -605.443689 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.584 37.053 96.719 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.807 31.092 24.833 Vibration 1 0.595 1.980 5.143 Vibration 2 0.612 1.922 2.925 Vibration 3 0.620 1.897 2.609 Vibration 4 0.635 1.850 2.202 Vibration 5 0.652 1.795 1.878 Vibration 6 0.670 1.740 1.640 Vibration 7 0.671 1.737 1.627 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.945 1.057 0.471 Vibration 12 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.281973D-73 -73.549792 -169.354655 Total V=0 0.224842D+17 16.351878 37.651591 Vib (Bot) 0.300003D-87 -87.522874 -201.528865 Vib (Bot) 1 0.487725D+01 0.688175 1.584581 Vib (Bot) 2 0.155049D+01 0.190469 0.438571 Vib (Bot) 3 0.130573D+01 0.115853 0.266762 Vib (Bot) 4 0.103792D+01 0.016164 0.037220 Vib (Bot) 5 0.855893D+00 -0.067581 -0.155610 Vib (Bot) 6 0.736421D+00 -0.132874 -0.305953 Vib (Bot) 7 0.730427D+00 -0.136423 -0.314126 Vib (Bot) 8 0.440883D+00 -0.355677 -0.818977 Vib (Bot) 9 0.397531D+00 -0.400629 -0.922483 Vib (Bot) 10 0.344544D+00 -0.462755 -1.065532 Vib (Bot) 11 0.257014D+00 -0.590043 -1.358625 Vib (Bot) 12 0.236245D+00 -0.626638 -1.442887 Vib (V=0) 0.239219D+03 2.378796 5.477381 Vib (V=0) 1 0.540281D+01 0.732620 1.686919 Vib (V=0) 2 0.212912D+01 0.328199 0.755707 Vib (V=0) 3 0.189819D+01 0.278339 0.640900 Vib (V=0) 4 0.165208D+01 0.218030 0.502033 Vib (V=0) 5 0.149124D+01 0.173547 0.399607 Vib (V=0) 6 0.139012D+01 0.143053 0.329391 Vib (V=0) 7 0.138517D+01 0.141503 0.325822 Vib (V=0) 8 0.116662D+01 0.066928 0.154108 Vib (V=0) 9 0.113877D+01 0.056437 0.129951 Vib (V=0) 10 0.110722D+01 0.044232 0.101848 Vib (V=0) 11 0.106219D+01 0.026202 0.060332 Vib (V=0) 12 0.105300D+01 0.022429 0.051645 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100639D+07 6.002766 13.821880 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005952 0.000010578 0.000008894 2 8 0.000007464 -0.000027283 0.000004932 3 6 -0.000010492 0.000026156 -0.000025244 4 6 -0.000010214 -0.000014250 0.000013677 5 6 -0.000000883 0.000006721 0.000004635 6 1 0.000010955 0.000000373 -0.000006664 7 1 -0.000003642 0.000000851 0.000000917 8 8 -0.000001095 -0.000006199 0.000004632 9 8 -0.000001781 0.000000818 -0.000002098 10 6 0.000002638 -0.000004511 -0.000001165 11 6 -0.000004338 -0.000003913 -0.000005513 12 6 -0.000009378 -0.000005243 -0.000009118 13 6 0.000012017 0.000011839 0.000005539 14 1 -0.000000295 0.000000485 -0.000000480 15 1 0.000006336 0.000001435 -0.000003994 16 1 -0.000001169 -0.000000466 0.000000551 17 1 -0.000004682 -0.000000699 0.000004457 18 6 -0.000001403 -0.000001612 -0.000001054 19 1 -0.000003566 -0.000002880 0.000002535 20 1 0.000004232 -0.000001179 0.000002246 21 6 0.000006042 0.000008229 0.000001104 22 1 -0.000003343 -0.000001307 0.000005329 23 1 0.000000646 0.000002060 -0.000004115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027283 RMS 0.000007828 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021327 RMS 0.000003128 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 --- -0.04829 0.00111 0.00397 0.00892 0.01114 Eigenvalues --- 0.01580 0.01661 0.01812 0.02107 0.02108 Eigenvalues --- 0.02470 0.02958 0.03111 0.03755 0.03810 Eigenvalues --- 0.03976 0.04601 0.04733 0.05002 0.05064 Eigenvalues --- 0.05289 0.05475 0.05928 0.06104 0.06957 Eigenvalues --- 0.07803 0.08421 0.08812 0.09751 0.10424 Eigenvalues --- 0.11701 0.13027 0.13957 0.14138 0.14210 Eigenvalues --- 0.16251 0.16874 0.20951 0.21845 0.25185 Eigenvalues --- 0.25993 0.26955 0.27806 0.29437 0.30156 Eigenvalues --- 0.35588 0.36392 0.36500 0.36935 0.38001 Eigenvalues --- 0.38570 0.38886 0.39664 0.39749 0.39780 Eigenvalues --- 0.39805 0.42456 0.42633 0.47411 0.48255 Eigenvalues --- 0.51403 1.01947 1.03422 Eigenvectors required to have negative eigenvalues: R11 R9 D20 D18 R13 1 -0.57143 -0.57137 -0.13648 0.13645 -0.13072 R7 D67 D46 D59 D72 1 0.12983 -0.12672 0.12670 -0.11905 0.11905 Angle between quadratic step and forces= 63.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009835 RMS(Int)= 0.00000000 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 2.63722 -0.00001 0.00000 -0.00007 -0.00007 2.63715 R2 2.79949 0.00000 0.00000 0.00002 0.00002 2.79951 R3 2.25097 0.00000 0.00000 0.00001 0.00001 2.25098 R4 2.63704 0.00002 0.00000 0.00011 0.00011 2.63715 R5 2.79955 -0.00001 0.00000 -0.00003 -0.00003 2.79951 R6 2.25099 0.00000 0.00000 -0.00001 -0.00001 2.25098 R7 2.59488 -0.00001 0.00000 -0.00004 -0.00004 2.59484 R8 2.00936 0.00000 0.00000 0.00001 0.00001 2.00937 R9 4.27200 0.00000 0.00000 0.00016 0.00016 4.27216 R10 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 R11 4.27221 -0.00001 0.00000 -0.00006 -0.00006 4.27215 R12 2.58901 0.00000 0.00000 -0.00002 -0.00002 2.58899 R13 2.64104 0.00000 0.00000 0.00003 0.00003 2.64107 R14 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R15 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R16 2.87015 0.00000 0.00000 0.00001 0.00001 2.87016 R17 2.58903 -0.00001 0.00000 -0.00004 -0.00004 2.58899 R18 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R19 2.87015 0.00000 0.00000 0.00001 0.00001 2.87016 R20 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R21 2.03897 0.00000 0.00000 0.00000 0.00000 2.03897 R22 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R23 2.94572 0.00001 0.00000 0.00003 0.00003 2.94575 R24 2.03898 0.00000 0.00000 -0.00001 -0.00001 2.03897 R25 2.04993 0.00000 0.00000 -0.00001 -0.00001 2.04993 A1 1.86170 0.00000 0.00000 0.00002 0.00002 1.86172 A2 2.13310 0.00000 0.00000 0.00003 0.00003 2.13313 A3 2.28821 0.00000 0.00000 -0.00005 -0.00005 2.28816 A4 1.92329 0.00000 0.00000 -0.00001 -0.00001 1.92328 A5 1.86174 0.00000 0.00000 -0.00002 -0.00002 1.86172 A6 2.13317 0.00000 0.00000 -0.00004 -0.00004 2.13313 A7 2.28810 0.00001 0.00000 0.00006 0.00006 2.28816 A8 1.88505 0.00000 0.00000 0.00002 0.00002 1.88507 A9 2.08975 0.00000 0.00000 -0.00005 -0.00005 2.08969 A10 1.68118 0.00000 0.00000 -0.00002 -0.00002 1.68117 A11 2.20952 0.00000 0.00000 -0.00001 -0.00001 2.20951 A12 1.87461 0.00000 0.00000 -0.00003 -0.00003 1.87457 A13 1.57919 0.00000 0.00000 0.00013 0.00013 1.57932 A14 1.88506 0.00000 0.00000 0.00000 0.00000 1.88507 A15 2.08967 0.00000 0.00000 0.00002 0.00002 2.08969 A16 1.68114 0.00000 0.00000 0.00003 0.00003 1.68117 A17 2.20952 0.00000 0.00000 -0.00001 -0.00001 2.20951 A18 1.87453 0.00000 0.00000 0.00005 0.00005 1.87457 A19 1.57942 0.00000 0.00000 -0.00010 -0.00010 1.57932 A20 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A21 2.09582 0.00000 0.00000 0.00002 0.00002 2.09583 A22 2.08353 0.00000 0.00000 -0.00002 -0.00002 2.08352 A23 1.64390 0.00000 0.00000 0.00003 0.00003 1.64393 A24 1.71399 0.00000 0.00000 -0.00012 -0.00012 1.71387 A25 1.72118 0.00000 0.00000 0.00000 0.00000 1.72118 A26 2.09540 0.00000 0.00000 0.00004 0.00004 2.09544 A27 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08745 A28 2.02426 0.00000 0.00000 0.00002 0.00002 2.02428 A29 1.64394 0.00000 0.00000 -0.00001 -0.00001 1.64393 A30 1.71382 0.00000 0.00000 0.00005 0.00005 1.71387 A31 1.72122 0.00000 0.00000 -0.00004 -0.00004 1.72118 A32 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A33 2.08745 0.00000 0.00000 0.00001 0.00001 2.08745 A34 2.02429 0.00000 0.00000 0.00000 0.00000 2.02428 A35 2.07676 0.00000 0.00000 0.00002 0.00002 2.07678 A36 2.08353 0.00000 0.00000 -0.00001 -0.00001 2.08352 A37 2.09582 0.00000 0.00000 0.00001 0.00001 2.09583 A38 1.94445 0.00000 0.00000 -0.00001 -0.00001 1.94444 A39 1.84976 0.00000 0.00000 0.00002 0.00002 1.84978 A40 1.96504 0.00000 0.00000 0.00000 0.00000 1.96504 A41 1.85456 0.00000 0.00000 -0.00004 -0.00004 1.85452 A42 1.94901 0.00000 0.00000 0.00002 0.00002 1.94903 A43 1.89407 0.00000 0.00000 0.00000 0.00000 1.89408 A44 1.96504 0.00000 0.00000 0.00000 0.00000 1.96504 A45 1.94438 0.00000 0.00000 0.00006 0.00006 1.94444 A46 1.84983 0.00000 0.00000 -0.00005 -0.00005 1.84978 A47 1.94902 0.00000 0.00000 0.00000 0.00000 1.94903 A48 1.89408 0.00000 0.00000 -0.00001 -0.00001 1.89408 A49 1.85453 0.00000 0.00000 -0.00001 -0.00001 1.85452 D1 -0.11735 0.00000 0.00000 0.00007 0.00007 -0.11728 D2 3.04224 0.00000 0.00000 0.00005 0.00005 3.04229 D3 0.07053 0.00000 0.00000 -0.00007 -0.00007 0.07046 D4 2.77864 0.00000 0.00000 -0.00004 -0.00004 2.77860 D5 -1.86043 0.00000 0.00000 -0.00013 -0.00013 -1.86056 D6 -3.09127 0.00000 0.00000 -0.00005 -0.00005 -3.09132 D7 -0.38316 0.00000 0.00000 -0.00002 -0.00002 -0.38318 D8 1.26096 0.00000 0.00000 -0.00011 -0.00011 1.26085 D9 0.11732 0.00000 0.00000 -0.00004 -0.00004 0.11728 D10 -3.04222 0.00000 0.00000 -0.00007 -0.00007 -3.04229 D11 -0.07045 0.00000 0.00000 -0.00001 -0.00001 -0.07046 D12 -2.77869 0.00000 0.00000 0.00009 0.00009 -2.77860 D13 1.86060 0.00000 0.00000 -0.00004 -0.00004 1.86056 D14 3.09129 0.00000 0.00000 0.00003 0.00003 3.09132 D15 0.38305 0.00000 0.00000 0.00013 0.00013 0.38318 D16 -1.26085 0.00000 0.00000 0.00000 0.00000 -1.26085 D17 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D18 -2.67005 0.00000 0.00000 0.00001 0.00001 -2.67004 D19 1.79586 0.00000 0.00000 0.00010 0.00010 1.79596 D20 2.67011 0.00000 0.00000 -0.00007 -0.00007 2.67004 D21 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D22 -1.81717 0.00000 0.00000 -0.00001 -0.00001 -1.81718 D23 -1.79604 0.00000 0.00000 0.00007 0.00007 -1.79597 D24 1.81715 0.00000 0.00000 0.00003 0.00003 1.81718 D25 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D26 -2.94923 0.00000 0.00000 -0.00010 -0.00010 -2.94933 D27 1.21867 0.00000 0.00000 -0.00010 -0.00010 1.21857 D28 -0.84086 0.00000 0.00000 -0.00010 -0.00010 -0.84096 D29 -1.00944 0.00000 0.00000 -0.00009 -0.00009 -1.00954 D30 -3.12473 0.00000 0.00000 -0.00010 -0.00010 -3.12483 D31 1.09893 0.00000 0.00000 -0.00010 -0.00010 1.09883 D32 1.23961 0.00000 0.00000 -0.00006 -0.00006 1.23955 D33 -0.87567 0.00000 0.00000 -0.00007 -0.00007 -0.87574 D34 -2.93520 0.00000 0.00000 -0.00006 -0.00006 -2.93526 D35 2.94943 0.00000 0.00000 -0.00010 -0.00010 2.94933 D36 -1.21849 0.00000 0.00000 -0.00008 -0.00008 -1.21857 D37 0.84104 0.00000 0.00000 -0.00008 -0.00008 0.84096 D38 1.00966 0.00000 0.00000 -0.00012 -0.00012 1.00954 D39 3.12493 0.00000 0.00000 -0.00010 -0.00010 3.12483 D40 -1.09872 0.00000 0.00000 -0.00011 -0.00011 -1.09883 D41 -1.23946 0.00000 0.00000 -0.00009 -0.00009 -1.23955 D42 0.87580 0.00000 0.00000 -0.00006 -0.00006 0.87574 D43 2.93533 0.00000 0.00000 -0.00007 -0.00007 2.93526 D44 -1.17719 0.00000 0.00000 -0.00004 -0.00004 -1.17723 D45 -2.95721 0.00000 0.00000 0.00008 0.00008 -2.95712 D46 0.60966 0.00000 0.00000 -0.00002 -0.00002 0.60964 D47 1.71513 0.00000 0.00000 -0.00003 -0.00003 1.71510 D48 -0.06489 0.00000 0.00000 0.00009 0.00009 -0.06480 D49 -2.78121 0.00000 0.00000 -0.00002 -0.00002 -2.78122 D50 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D51 2.89395 0.00000 0.00000 0.00016 0.00016 2.89411 D52 -2.89418 0.00000 0.00000 0.00007 0.00007 -2.89411 D53 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D54 -1.03573 0.00000 0.00000 -0.00010 -0.00010 -1.03583 D55 -3.04561 0.00000 0.00000 -0.00006 -0.00006 -3.04567 D56 1.16947 0.00000 0.00000 -0.00008 -0.00008 1.16939 D57 -2.77842 0.00000 0.00000 -0.00012 -0.00012 -2.77855 D58 1.49488 0.00000 0.00000 -0.00008 -0.00008 1.49480 D59 -0.57323 0.00000 0.00000 -0.00011 -0.00011 -0.57334 D60 0.77167 0.00000 0.00000 -0.00023 -0.00023 0.77144 D61 -1.23821 0.00000 0.00000 -0.00019 -0.00019 -1.23840 D62 2.97687 0.00000 0.00000 -0.00021 -0.00021 2.97665 D63 1.17730 0.00000 0.00000 -0.00007 -0.00007 1.17723 D64 -1.71496 0.00000 0.00000 -0.00014 -0.00014 -1.71510 D65 2.95715 0.00000 0.00000 -0.00002 -0.00002 2.95712 D66 0.06489 0.00000 0.00000 -0.00009 -0.00009 0.06480 D67 -0.60962 0.00000 0.00000 -0.00001 -0.00001 -0.60964 D68 2.78131 0.00000 0.00000 -0.00009 -0.00009 2.78123 D69 -1.16930 0.00000 0.00000 -0.00008 -0.00008 -1.16939 D70 1.03586 0.00000 0.00000 -0.00003 -0.00003 1.03583 D71 3.04571 0.00000 0.00000 -0.00004 -0.00004 3.04567 D72 0.57346 0.00000 0.00000 -0.00012 -0.00012 0.57333 D73 2.77862 0.00000 0.00000 -0.00007 -0.00007 2.77855 D74 -1.49471 0.00000 0.00000 -0.00008 -0.00008 -1.49480 D75 -2.97654 0.00000 0.00000 -0.00011 -0.00011 -2.97665 D76 -0.77138 0.00000 0.00000 -0.00006 -0.00006 -0.77144 D77 1.23848 0.00000 0.00000 -0.00007 -0.00007 1.23840 D78 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D79 -2.20283 0.00000 0.00000 0.00008 0.00008 -2.20275 D80 2.04187 0.00000 0.00000 0.00010 0.00010 2.04198 D81 2.20258 0.00000 0.00000 0.00017 0.00017 2.20275 D82 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D83 -2.03857 0.00000 0.00000 0.00010 0.00010 -2.03846 D84 -2.04211 0.00000 0.00000 0.00013 0.00013 -2.04198 D85 2.03841 0.00000 0.00000 0.00005 0.00005 2.03846 D86 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000405 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-8.228410D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4814 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1912 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3955 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4815 -DE/DX = 0.0 ! ! R6 R(3,8) 1.1912 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3732 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0633 -DE/DX = 0.0 ! ! R9 R(4,12) 2.2606 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0633 -DE/DX = 0.0 ! ! R11 R(5,11) 2.2608 -DE/DX = 0.0 ! ! R12 R(10,11) 1.37 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3976 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0731 -DE/DX = 0.0 ! ! R15 R(11,15) 1.074 -DE/DX = 0.0 ! ! R16 R(11,18) 1.5188 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3701 -DE/DX = 0.0 ! ! R18 R(12,16) 1.074 -DE/DX = 0.0 ! ! R19 R(12,21) 1.5188 -DE/DX = 0.0 ! ! R20 R(13,17) 1.0732 -DE/DX = 0.0 ! ! R21 R(18,19) 1.079 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0848 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5588 -DE/DX = 0.0 ! ! R24 R(21,22) 1.079 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.6678 -DE/DX = 0.0 ! ! A2 A(2,1,9) 122.2175 -DE/DX = 0.0 ! ! A3 A(5,1,9) 131.1048 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1966 -DE/DX = 0.0 ! ! A5 A(2,3,4) 106.6698 -DE/DX = 0.0 ! ! A6 A(2,3,8) 122.2217 -DE/DX = 0.0 ! ! A7 A(4,3,8) 131.0987 -DE/DX = 0.0 ! ! A8 A(3,4,5) 108.0053 -DE/DX = 0.0 ! ! A9 A(3,4,6) 119.7337 -DE/DX = 0.0 ! ! A10 A(3,4,12) 96.3247 -DE/DX = 0.0 ! ! A11 A(5,4,6) 126.5963 -DE/DX = 0.0 ! ! A12 A(5,4,12) 107.407 -DE/DX = 0.0 ! ! A13 A(6,4,12) 90.481 -DE/DX = 0.0 ! ! A14 A(1,5,4) 108.0061 -DE/DX = 0.0 ! ! A15 A(1,5,7) 119.7293 -DE/DX = 0.0 ! ! A16 A(1,5,11) 96.322 -DE/DX = 0.0 ! ! A17 A(4,5,7) 126.5962 -DE/DX = 0.0 ! ! A18 A(4,5,11) 107.4026 -DE/DX = 0.0 ! ! A19 A(7,5,11) 90.494 -DE/DX = 0.0 ! ! A20 A(11,10,13) 118.9906 -DE/DX = 0.0 ! ! A21 A(11,10,14) 120.0816 -DE/DX = 0.0 ! ! A22 A(13,10,14) 119.3777 -DE/DX = 0.0 ! ! A23 A(5,11,10) 94.1885 -DE/DX = 0.0 ! ! A24 A(5,11,15) 98.2044 -DE/DX = 0.0 ! ! A25 A(5,11,18) 98.6162 -DE/DX = 0.0 ! ! A26 A(10,11,15) 120.0575 -DE/DX = 0.0 ! ! A27 A(10,11,18) 119.6035 -DE/DX = 0.0 ! ! A28 A(15,11,18) 115.9816 -DE/DX = 0.0 ! ! A29 A(4,12,13) 94.1907 -DE/DX = 0.0 ! ! A30 A(4,12,16) 98.1947 -DE/DX = 0.0 ! ! A31 A(4,12,21) 98.6186 -DE/DX = 0.0 ! ! A32 A(13,12,16) 120.0596 -DE/DX = 0.0 ! ! A33 A(13,12,21) 119.6019 -DE/DX = 0.0 ! ! A34 A(16,12,21) 115.9831 -DE/DX = 0.0 ! ! A35 A(10,13,12) 118.9898 -DE/DX = 0.0 ! ! A36 A(10,13,17) 119.3775 -DE/DX = 0.0 ! ! A37 A(12,13,17) 120.0817 -DE/DX = 0.0 ! ! A38 A(11,18,19) 111.4089 -DE/DX = 0.0 ! ! A39 A(11,18,20) 105.9834 -DE/DX = 0.0 ! ! A40 A(11,18,21) 112.5883 -DE/DX = 0.0 ! ! A41 A(19,18,20) 106.2582 -DE/DX = 0.0 ! ! A42 A(19,18,21) 111.67 -DE/DX = 0.0 ! ! A43 A(20,18,21) 108.5223 -DE/DX = 0.0 ! ! A44 A(12,21,18) 112.5886 -DE/DX = 0.0 ! ! A45 A(12,21,22) 111.4047 -DE/DX = 0.0 ! ! A46 A(12,21,23) 105.9875 -DE/DX = 0.0 ! ! A47 A(18,21,22) 111.6709 -DE/DX = 0.0 ! ! A48 A(18,21,23) 108.523 -DE/DX = 0.0 ! ! A49 A(22,21,23) 106.2567 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -6.7235 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 174.3075 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 4.0409 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 159.2043 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) -106.5946 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) -177.1168 -DE/DX = 0.0 ! ! D7 D(9,1,5,7) -21.9533 -DE/DX = 0.0 ! ! D8 D(9,1,5,11) 72.2478 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 6.7218 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -174.3063 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -4.0364 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -159.2071 -DE/DX = 0.0 ! ! D13 D(2,3,4,12) 106.6047 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 177.1177 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 21.947 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) -72.2412 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) -0.0029 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -152.9823 -DE/DX = 0.0 ! ! D19 D(3,4,5,11) 102.8952 -DE/DX = 0.0 ! ! D20 D(6,4,5,1) 152.9858 -DE/DX = 0.0 ! ! D21 D(6,4,5,7) 0.0064 -DE/DX = 0.0 ! ! D22 D(6,4,5,11) -104.1161 -DE/DX = 0.0 ! ! D23 D(12,4,5,1) -102.9055 -DE/DX = 0.0 ! ! D24 D(12,4,5,7) 104.1151 -DE/DX = 0.0 ! ! D25 D(12,4,5,11) -0.0074 -DE/DX = 0.0 ! ! D26 D(3,4,12,13) -168.9785 -DE/DX = 0.0 ! ! D27 D(3,4,12,16) 69.8249 -DE/DX = 0.0 ! ! D28 D(3,4,12,21) -48.1775 -DE/DX = 0.0 ! ! D29 D(5,4,12,13) -57.8369 -DE/DX = 0.0 ! ! D30 D(5,4,12,16) -179.0336 -DE/DX = 0.0 ! ! D31 D(5,4,12,21) 62.9641 -DE/DX = 0.0 ! ! D32 D(6,4,12,13) 71.0245 -DE/DX = 0.0 ! ! D33 D(6,4,12,16) -50.1721 -DE/DX = 0.0 ! ! D34 D(6,4,12,21) -168.1745 -DE/DX = 0.0 ! ! D35 D(1,5,11,10) 168.9898 -DE/DX = 0.0 ! ! D36 D(1,5,11,15) -69.8145 -DE/DX = 0.0 ! ! D37 D(1,5,11,18) 48.1881 -DE/DX = 0.0 ! ! D38 D(4,5,11,10) 57.8495 -DE/DX = 0.0 ! ! D39 D(4,5,11,15) 179.0452 -DE/DX = 0.0 ! ! D40 D(4,5,11,18) -62.9522 -DE/DX = 0.0 ! ! D41 D(7,5,11,10) -71.0161 -DE/DX = 0.0 ! ! D42 D(7,5,11,15) 50.1796 -DE/DX = 0.0 ! ! D43 D(7,5,11,18) 168.1822 -DE/DX = 0.0 ! ! D44 D(13,10,11,5) -67.448 -DE/DX = 0.0 ! ! D45 D(13,10,11,15) -169.4355 -DE/DX = 0.0 ! ! D46 D(13,10,11,18) 34.931 -DE/DX = 0.0 ! ! D47 D(14,10,11,5) 98.2695 -DE/DX = 0.0 ! ! D48 D(14,10,11,15) -3.7181 -DE/DX = 0.0 ! ! D49 D(14,10,11,18) -159.3515 -DE/DX = 0.0 ! ! D50 D(11,10,13,12) -0.0048 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) 165.8111 -DE/DX = 0.0 ! ! D52 D(14,10,13,12) -165.8242 -DE/DX = 0.0 ! ! D53 D(14,10,13,17) -0.0084 -DE/DX = 0.0 ! ! D54 D(5,11,18,19) -59.3429 -DE/DX = 0.0 ! ! D55 D(5,11,18,20) -174.5006 -DE/DX = 0.0 ! ! D56 D(5,11,18,21) 67.0054 -DE/DX = 0.0 ! ! D57 D(10,11,18,19) -159.192 -DE/DX = 0.0 ! ! D58 D(10,11,18,20) 85.6503 -DE/DX = 0.0 ! ! D59 D(10,11,18,21) -32.8436 -DE/DX = 0.0 ! ! D60 D(15,11,18,19) 44.2136 -DE/DX = 0.0 ! ! D61 D(15,11,18,20) -70.9441 -DE/DX = 0.0 ! ! D62 D(15,11,18,21) 170.562 -DE/DX = 0.0 ! ! D63 D(4,12,13,10) 67.4541 -DE/DX = 0.0 ! ! D64 D(4,12,13,17) -98.2598 -DE/DX = 0.0 ! ! D65 D(16,12,13,10) 169.432 -DE/DX = 0.0 ! ! D66 D(16,12,13,17) 3.7181 -DE/DX = 0.0 ! ! D67 D(21,12,13,10) -34.9287 -DE/DX = 0.0 ! ! D68 D(21,12,13,17) 159.3574 -DE/DX = 0.0 ! ! D69 D(4,12,21,18) -66.9961 -DE/DX = 0.0 ! ! D70 D(4,12,21,22) 59.3503 -DE/DX = 0.0 ! ! D71 D(4,12,21,23) 174.5065 -DE/DX = 0.0 ! ! D72 D(13,12,21,18) 32.8566 -DE/DX = 0.0 ! ! D73 D(13,12,21,22) 159.203 -DE/DX = 0.0 ! ! D74 D(13,12,21,23) -85.6408 -DE/DX = 0.0 ! ! D75 D(16,12,21,18) -170.5432 -DE/DX = 0.0 ! ! D76 D(16,12,21,22) -44.1968 -DE/DX = 0.0 ! ! D77 D(16,12,21,23) 70.9594 -DE/DX = 0.0 ! ! D78 D(11,18,21,12) -0.0095 -DE/DX = 0.0 ! ! D79 D(11,18,21,22) -126.2127 -DE/DX = 0.0 ! ! D80 D(11,18,21,23) 116.9908 -DE/DX = 0.0 ! ! D81 D(19,18,21,12) 126.1984 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) -0.0048 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -116.8013 -DE/DX = 0.0 ! ! D84 D(20,18,21,12) -117.0042 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 116.7925 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) -0.0039 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RHF|3-21G|C10H10O3|DL2613|02-Nov-2 015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq| |exo_opt||0,1|C,1.585986697,-1.1337622819,-0.3205007038|O,2.1205515719 ,0.0115640453,0.2711475844|C,1.5654630915,1.1551040341,-0.3046209696|C ,0.4934995976,0.6938483383,-1.2172265489|C,0.5057988414,-0.6792143126, -1.2267072424|H,0.1571821442,1.3301944856,-1.9998977596|H,0.180923018, -1.3106166602,-2.0181734795|O,1.9418991681,2.2512900636,-0.0297236505| O,1.9821263867,-2.226666349,-0.0606835647|C,-2.163944824,-0.7192310545 ,-0.6687143743|C,-1.2131173703,-1.3797204821,0.0638875563|C,-1.2375718 983,1.3456989654,0.0823878128|C,-2.1764597593,0.6782568841,-0.65927423 93|H,-2.7332015017,-1.2457989787,-1.4105499621|H,-1.0770219315,-2.4377 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POINCARE Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 02 15:46:33 2015.