Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2876. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition S tates and Reactivity\Real\exo_QST22.chk 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_QST22 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.09921 1.29378 -0.03961 C -1.09921 -1.29378 -0.03963 C -2.21117 -0.8884 -0.98763 C -2.21117 0.88842 -0.9876 H -1.12036 2.37295 -0.06923 H -1.12036 -2.37295 -0.06927 H -2.86078 -1.62096 -1.42234 H -2.86077 1.621 -1.4223 C -0.62392 1.03564 1.41553 H 0.30505 1.56041 1.60275 H -1.36272 1.43779 2.09515 C -0.62394 -1.03567 1.41552 H -1.36279 -1.43778 2.09512 H 0.30499 -1.56049 1.60276 C 1.96968 0.9493 -0.18349 C 0.81784 0.77903 -1.15451 C 0.81785 -0.75626 -1.15452 C 1.96968 -0.92654 -0.18349 O 2.8138 0.01138 -0.15512 H 0.53156 1.06264 -2.15749 H 0.53157 -1.03986 -2.1575 O 2.42179 1.94867 0.27641 O 2.42179 -1.92591 0.27641 Add virtual bond connecting atoms C16 and C1 Dist= 4.30D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.31D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.09921 1.29378 -0.03961 C -1.09921 -1.29378 -0.03963 C -2.33544 -0.65971 -0.64724 C -2.33543 0.65974 -0.64723 H -1.12036 2.37295 -0.06923 H -1.12036 -2.37295 -0.06927 H -3.1352 -1.26255 -1.02747 H -3.13519 1.26259 -1.02745 C -0.97984 0.77929 1.42019 H -0.08076 1.17037 1.88078 H -1.82071 1.1548 1.98708 C -0.97987 -0.77932 1.42018 H -1.82079 -1.15479 1.98703 H -0.08084 -1.17044 1.88081 C 1.42647 1.15297 -0.1938 C 0.11572 0.76765 -0.85112 C 0.11572 -0.76764 -0.85113 C 1.42647 -1.15297 -0.1938 O 2.11168 0. 0.14827 H 0.09223 1.18268 -1.8489 H 0.09224 -1.18266 -1.84891 O 1.8565 2.23604 0.04428 O 1.8565 -2.23604 0.04427 Iteration 1 RMS(Cart)= 0.10172859 RMS(Int)= 0.06705584 Iteration 2 RMS(Cart)= 0.04215052 RMS(Int)= 0.03362740 Iteration 3 RMS(Cart)= 0.03993624 RMS(Int)= 0.01053039 Iteration 4 RMS(Cart)= 0.01489677 RMS(Int)= 0.00584671 Iteration 5 RMS(Cart)= 0.00005821 RMS(Int)= 0.00584666 Iteration 6 RMS(Cart)= 0.00000033 RMS(Int)= 0.00584666 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00584666 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00584666 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00584666 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00584666 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00584666 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00584666 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00584666 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00584666 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00584666 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.8656 2.8681 0.0000 0.0025 2 2.0405 2.0405 0.0000 0.0000 3 2.9336 2.9359 0.0000 0.0023 4 4.3022 3.6138 -0.6839 -0.6884 1.0066 5 2.8656 2.8681 0.0000 0.0025 6 2.0405 2.0405 0.0000 0.0000 7 2.9336 2.9358 0.0000 0.0022 8 4.3121 3.6188 -0.6888 -0.6933 1.0065 9 3.3577 2.9327 -0.4322 -0.4250 0.9835 10 2.0244 2.0244 0.0000 0.0000 11 2.0244 2.0244 0.0000 0.0000 12 2.0470 2.0470 0.0000 0.0000 13 2.0436 2.0436 0.0000 0.0000 14 3.9142 3.4385 -0.4844 -0.4757 0.9819 15 2.0436 2.0436 0.0000 0.0000 16 2.0470 2.0470 0.0000 0.0000 17 2.8650 2.8645 0.0000 -0.0005 18 2.3851 2.5025 0.1153 0.1174 1.0184 19 2.2476 2.2476 0.0000 0.0000 20 2.9013 2.8827 0.0000 -0.0186 21 2.0426 2.0426 0.0000 0.0000 22 2.8650 2.8645 0.0000 -0.0005 23 2.0426 2.0426 0.0000 0.0000 24 2.3851 2.5025 0.1153 0.1174 1.0185 25 2.2476 2.2476 0.0000 0.0000 26 1.8087 1.8925 0.0819 0.0838 1.0240 27 2.4435 2.1501 -0.2835 -0.2933 1.0346 28 1.8244 1.8519 0.0186 0.0275 1.4768 29 1.7700 1.8608 0.0837 0.0908 1.0844 30 1.8019 1.8615 0.0577 0.0596 1.0331 31 1.7352 1.8289 0.0801 0.0937 1.1695 32 1.8087 1.8926 0.0819 0.0839 1.0243 33 2.4435 2.1501 -0.2835 -0.2933 1.0346 34 1.8210 1.8497 0.0203 0.0287 1.4135 35 1.7700 1.8607 0.0837 0.0907 1.0828 36 1.8116 1.8663 0.0529 0.0547 1.0353 37 1.7331 1.8272 0.0812 0.0941 1.1597 38 1.8414 1.9277 0.0804 0.0863 1.0732 39 2.1124 2.1100 0.0000 -0.0024 40 2.3238 2.2437 -0.0777 -0.0801 1.0320 41 1.8414 1.9277 0.0804 0.0863 1.0733 42 2.1124 2.1100 0.0000 -0.0024 43 2.3238 2.2437 -0.0777 -0.0801 1.0319 44 1.9220 1.9178 0.0000 -0.0042 45 1.8945 1.8931 0.0000 -0.0014 46 1.7379 1.8288 0.0854 0.0910 1.0657 47 1.8725 1.8749 0.0000 0.0025 48 2.0765 2.0125 -0.0682 -0.0640 0.9388 49 1.9518 1.9340 -0.0132 -0.0178 1.3471 50 1.7378 1.8288 0.0854 0.0909 1.0650 51 1.8945 1.8932 0.0000 -0.0013 52 1.9220 1.9177 0.0000 -0.0042 53 1.9518 1.9340 -0.0132 -0.0178 1.3480 54 2.0766 2.0126 -0.0682 -0.0640 0.9382 55 1.8725 1.8749 0.0000 0.0024 56 2.0253 1.9847 -0.0626 -0.0406 0.6492 57 2.2534 2.2503 0.0000 -0.0031 58 1.9406 2.0335 0.0944 0.0929 0.9837 59 1.8762 1.9159 0.0334 0.0397 1.1870 60 1.7989 1.8563 0.0588 0.0575 0.9776 61 1.7437 1.8409 0.0845 0.0972 1.1497 62 1.6833 1.7643 0.0722 0.0810 1.1212 63 2.4435 2.1639 -0.2727 -0.2796 1.0251 64 1.8363 1.9030 0.0643 0.0667 1.0375 65 1.8086 1.8612 0.0539 0.0526 0.9746 66 1.8743 1.9144 0.0344 0.0401 1.1677 67 1.7407 1.8388 0.0860 0.0982 1.1413 68 1.6833 1.7642 0.0722 0.0809 1.1201 69 1.8363 1.9028 0.0643 0.0665 1.0347 70 2.4435 2.1640 -0.2727 -0.2795 1.0248 71 2.0253 1.9847 -0.0626 -0.0406 0.6484 72 2.2534 2.2503 0.0000 -0.0031 73 1.9406 2.0335 0.0944 0.0929 0.9834 74 1.6754 1.8414 0.1468 0.1660 1.1312 75 3.1332 3.1307 -0.0045 -0.0024 76 -0.1073 -0.0703 0.0387 0.0370 0.9561 77 -0.9285 -0.9650 -0.0432 -0.0366 0.8471 78 2.1142 2.1171 0.0000 0.0028 79 1.2511 1.1367 -0.1177 -0.1144 0.9712 80 -1.9894 -2.0644 -0.0746 -0.0749 1.0049 81 3.0943 3.0936 0.0000 -0.0006 82 -1.1439 -1.1447 0.0000 -0.0008 83 0.8986 0.9217 0.0295 0.0231 0.7848 84 -0.9562 -0.9882 -0.0336 -0.0320 0.9528 85 1.0888 1.0566 -0.0336 -0.0322 0.9590 86 3.1313 3.1230 -0.0041 -0.0082 87 0.8883 0.9812 0.0989 0.0929 0.9387 88 2.9334 3.0260 0.0989 0.0927 0.9366 89 -1.3074 -1.1907 0.1284 0.1166 0.9082 90 -2.9861 -2.9835 0.0040 0.0026 91 -1.2200 -1.0886 0.1289 0.1314 1.0195 92 0.6702 0.9311 0.2672 0.2609 0.9764 93 1.4100 1.2844 -0.1243 -0.1255 1.0104 94 -3.1071 -3.1038 0.0007 0.0033 95 -1.2169 -1.0841 0.1390 0.1328 0.9554 96 -0.4085 -0.6845 -0.2760 -0.2760 1.0000 97 1.3576 1.2105 -0.1511 -0.1472 0.9741 98 -3.0354 -3.0531 -0.0128 -0.0177 1.3842 99 -3.1332 -3.1308 0.0045 0.0024 100 0.1073 0.0703 -0.0387 -0.0370 0.9569 101 0.9285 0.9652 0.0432 0.0367 0.8509 102 -2.1142 -2.1169 0.0000 -0.0027 103 -1.2417 -1.1323 0.1130 0.1094 0.9679 104 1.9988 2.0688 0.0699 0.0700 1.0015 105 -0.8986 -0.9218 -0.0295 -0.0232 0.7887 106 1.1438 1.1445 0.0000 0.0007 107 -3.0943 -3.0938 0.0000 0.0005 108 -3.1313 -3.1231 0.0041 0.0082 109 -1.0889 -1.0567 0.0336 0.0322 0.9584 110 0.9562 0.9881 0.0336 0.0320 0.9525 111 1.2977 1.1861 -0.1236 -0.1116 0.9031 112 -2.9431 -3.0307 -0.0941 -0.0877 0.9315 113 -0.8980 -0.9859 -0.0941 -0.0879 0.9336 114 1.2176 1.0873 -0.1277 -0.1303 1.0206 115 2.9867 2.9838 -0.0043 -0.0029 116 -0.6741 -0.9334 -0.2652 -0.2592 0.9775 117 3.1070 3.1037 -0.0006 -0.0033 118 -1.4071 -1.2829 0.1228 0.1242 1.0111 119 1.2152 1.0831 -0.1381 -0.1322 0.9568 120 -1.3561 -1.2094 0.1503 0.1467 0.9758 121 0.4130 0.6871 0.2738 0.2741 1.0013 122 3.0353 3.0531 0.0128 0.0178 1.3873 123 0.0000 0.0000 0.0000 -0.0001 124 -3.0254 -3.0764 -0.0516 -0.0510 0.9882 125 3.0254 3.0763 0.0516 0.0509 0.9867 126 0.0000 -0.0001 0.0000 0.0000 127 0.0000 0.0001 0.0000 0.0000 128 -1.9987 -2.0384 -0.0418 -0.0397 0.9494 129 2.0854 2.1105 0.0202 0.0251 1.2387 130 -2.0854 -2.1104 -0.0202 -0.0250 1.2373 131 2.1991 2.1343 -0.0620 -0.0647 1.0438 132 0.0000 0.0000 0.0000 0.0000 133 1.9988 2.0385 0.0418 0.0397 0.9504 134 0.0000 0.0000 0.0000 0.0000 135 -2.1990 -2.1342 0.0620 0.0648 1.0439 136 2.3273 2.1927 -0.1281 -0.1346 1.0507 137 0.4787 0.2370 -0.2388 -0.2418 1.0123 138 -1.6690 -1.8958 -0.2170 -0.2268 1.0449 139 -1.2277 -1.1409 0.0889 0.0868 0.9766 140 -3.0763 -3.0966 -0.0218 -0.0203 0.9320 141 1.0591 1.0538 0.0000 -0.0053 142 -0.7533 -0.3904 0.3757 0.3629 0.9658 143 2.7292 2.9178 0.1958 0.1886 0.9631 144 0.0000 0.0000 0.0000 0.0000 145 -1.9144 -2.0007 -0.0867 -0.0863 0.9955 146 1.8195 1.9774 0.1583 0.1578 0.9970 147 1.9144 2.0008 0.0867 0.0863 0.9955 148 0.0000 0.0000 0.0000 0.0000 149 -2.5493 -2.3051 0.2450 0.2441 0.9963 150 -1.8195 -1.9773 -0.1583 -0.1578 0.9965 151 2.5493 2.3051 -0.2450 -0.2441 0.9963 152 0.0000 0.0000 0.0000 0.0000 153 -2.3373 -2.1974 0.1331 0.1399 1.0504 154 1.2177 1.1361 -0.0839 -0.0816 0.9729 155 -0.4787 -0.2369 0.2388 0.2418 1.0125 156 3.0763 3.0966 0.0218 0.0204 0.9338 157 1.6690 1.8956 0.2170 0.2266 1.0439 158 -1.0591 -1.0540 0.0000 0.0051 159 0.7533 0.3904 -0.3757 -0.3629 0.9658 160 -2.7292 -2.9178 -0.1958 -0.1886 0.9630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5177 1.5164 1.5164 estimate D2E/DX2 ! ! R2 R(1,5) 1.0798 1.0798 1.0798 estimate D2E/DX2 ! ! R3 R(1,9) 1.5536 1.5524 1.5524 estimate D2E/DX2 ! ! R4 R(1,16) 1.9124 2.2766 1.5529 estimate D2E/DX2 ! ! R5 R(2,3) 1.5177 1.5164 1.5164 estimate D2E/DX2 ! ! R6 R(2,6) 1.0798 1.0798 1.0798 estimate D2E/DX2 ! ! R7 R(2,12) 1.5536 1.5524 1.5524 estimate D2E/DX2 ! ! R8 R(2,17) 1.915 2.2819 1.5529 estimate D2E/DX2 ! ! R9 R(3,4) 1.5519 1.7768 1.3194 estimate D2E/DX2 ! ! R10 R(3,7) 1.0713 1.0713 1.0713 estimate D2E/DX2 ! ! R11 R(4,8) 1.0713 1.0713 1.0713 estimate D2E/DX2 ! ! R12 R(9,10) 1.0832 1.0832 1.0832 estimate D2E/DX2 ! ! R13 R(9,11) 1.0814 1.0814 1.0814 estimate D2E/DX2 ! ! R14 R(9,12) 1.8196 2.0713 1.5586 estimate D2E/DX2 ! ! R15 R(12,13) 1.0814 1.0814 1.0814 estimate D2E/DX2 ! ! R16 R(12,14) 1.0832 1.0832 1.0832 estimate D2E/DX2 ! ! R17 R(15,16) 1.5158 1.5161 1.5161 estimate D2E/DX2 ! ! R18 R(15,19) 1.3243 1.2622 1.3842 estimate D2E/DX2 ! ! R19 R(15,22) 1.1894 1.1894 1.1894 estimate D2E/DX2 ! ! R20 R(16,17) 1.5255 1.5353 1.5353 estimate D2E/DX2 ! ! R21 R(16,20) 1.0809 1.0809 1.0809 estimate D2E/DX2 ! ! R22 R(17,18) 1.5159 1.5161 1.5161 estimate D2E/DX2 ! ! R23 R(17,21) 1.0809 1.0809 1.0809 estimate D2E/DX2 ! ! R24 R(18,19) 1.3243 1.2622 1.3841 estimate D2E/DX2 ! ! R25 R(18,23) 1.1894 1.1894 1.1894 estimate D2E/DX2 ! ! A1 A(4,1,5) 108.4336 103.6299 113.0121 estimate D2E/DX2 ! ! A2 A(4,1,9) 123.1934 140.0 107.5121 estimate D2E/DX2 ! ! A3 A(4,1,16) 106.1054 104.5297 106.6637 estimate D2E/DX2 ! ! A4 A(5,1,9) 106.6171 101.4146 111.0101 estimate D2E/DX2 ! ! A5 A(5,1,16) 106.6562 103.2402 109.8531 estimate D2E/DX2 ! ! A6 A(9,1,16) 104.7871 99.4174 108.6005 estimate D2E/DX2 ! ! A7 A(3,2,6) 108.4351 103.63 113.0125 estimate D2E/DX2 ! ! A8 A(3,2,12) 123.1928 140.0 107.5111 estimate D2E/DX2 ! ! A9 A(3,2,17) 105.9814 104.3372 106.6636 estimate D2E/DX2 ! ! A10 A(6,2,12) 106.6097 101.4147 111.0104 estimate D2E/DX2 ! ! A11 A(6,2,17) 106.9311 103.7961 109.8525 estimate D2E/DX2 ! ! A12 A(12,2,17) 104.6932 99.3 108.6014 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.4482 105.5051 114.7169 estimate D2E/DX2 ! ! A14 A(2,3,7) 120.8951 121.0332 121.0332 estimate D2E/DX2 ! ! A15 A(4,3,7) 128.5524 133.1438 124.2456 estimate D2E/DX2 ! ! A16 A(1,4,3) 110.4485 105.5053 114.7167 estimate D2E/DX2 ! ! A17 A(1,4,8) 120.8945 121.0333 121.0333 estimate D2E/DX2 ! ! A18 A(3,4,8) 128.5527 133.1439 124.2457 estimate D2E/DX2 ! ! A19 A(1,9,10) 109.8791 110.1211 110.1211 estimate D2E/DX2 ! ! A20 A(1,9,11) 108.4684 108.5465 108.5465 estimate D2E/DX2 ! ! A21 A(1,9,12) 104.7841 99.5716 109.3542 estimate D2E/DX2 ! ! A22 A(10,9,11) 107.4254 107.2845 107.2845 estimate D2E/DX2 ! ! A23 A(10,9,12) 115.3096 118.9769 111.1643 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.8117 111.8312 110.3177 estimate D2E/DX2 ! ! A25 A(2,12,9) 104.7805 99.5713 109.3542 estimate D2E/DX2 ! ! A26 A(2,12,13) 108.4713 108.5463 108.5463 estimate D2E/DX2 ! ! A27 A(2,12,14) 109.8783 110.1212 110.1212 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.8103 111.8295 110.3172 estimate D2E/DX2 ! ! A29 A(9,12,14) 115.3129 118.9785 111.1646 estimate D2E/DX2 ! ! A30 A(13,12,14) 107.4251 107.2848 107.2848 estimate D2E/DX2 ! ! A31 A(16,15,19) 113.7149 116.043 108.8705 estimate D2E/DX2 ! ! A32 A(16,15,22) 128.9321 129.1091 129.1091 estimate D2E/DX2 ! ! A33 A(19,15,22) 116.5121 111.1909 122.0099 estimate D2E/DX2 ! ! A34 A(1,16,15) 109.772 107.4995 111.3284 estimate D2E/DX2 ! ! A35 A(1,16,17) 106.3609 103.0679 109.8048 estimate D2E/DX2 ! ! A36 A(1,16,20) 105.4742 99.9077 109.591 estimate D2E/DX2 ! ! A37 A(15,16,17) 101.0873 96.4483 104.7232 estimate D2E/DX2 ! ! A38 A(15,16,20) 123.9824 140.0 108.7488 estimate D2E/DX2 ! ! A39 A(17,16,20) 109.0333 105.211 112.5792 estimate D2E/DX2 ! ! A40 A(2,17,16) 106.6361 103.6245 109.8046 estimate D2E/DX2 ! ! A41 A(2,17,18) 109.6897 107.3905 111.3283 estimate D2E/DX2 ! ! A42 A(2,17,21) 105.358 99.7325 109.5907 estimate D2E/DX2 ! ! A43 A(16,17,18) 101.0829 96.4486 104.7236 estimate D2E/DX2 ! ! A44 A(16,17,21) 109.0231 105.211 112.5794 estimate D2E/DX2 ! ! A45 A(18,17,21) 123.9868 140.0 108.7487 estimate D2E/DX2 ! ! A46 A(17,18,19) 113.7174 116.0426 108.8702 estimate D2E/DX2 ! ! A47 A(17,18,23) 128.931 129.1092 129.1092 estimate D2E/DX2 ! ! A48 A(19,18,23) 116.5109 111.1909 122.01 estimate D2E/DX2 ! ! A49 A(15,19,18) 105.5063 95.9938 112.8124 estimate D2E/DX2 ! ! D1 D(5,1,4,3) 179.3786 179.5176 179.0046 estimate D2E/DX2 ! ! D2 D(5,1,4,8) -4.0291 -6.1483 -1.7152 estimate D2E/DX2 ! ! D3 D(9,1,4,3) -55.2921 -53.1971 -58.1432 estimate D2E/DX2 ! ! D4 D(9,1,4,8) 121.3002 121.137 121.137 estimate D2E/DX2 ! ! D5 D(16,1,4,3) 65.1291 71.6811 58.1891 estimate D2E/DX2 ! ! D6 D(16,1,4,8) -118.2786 -113.9847 -122.5307 estimate D2E/DX2 ! ! D7 D(4,1,9,10) 177.2526 177.2882 177.2882 estimate D2E/DX2 ! ! D8 D(4,1,9,11) -65.5864 -65.5389 -65.5389 estimate D2E/DX2 ! ! D9 D(4,1,9,12) 52.8094 51.4846 54.8608 estimate D2E/DX2 ! ! D10 D(5,1,9,10) -56.6205 -54.7876 -58.6351 estimate D2E/DX2 ! ! D11 D(5,1,9,11) 60.5404 62.3853 58.5378 estimate D2E/DX2 ! ! D12 D(5,1,9,12) 178.9362 179.4088 178.9375 estimate D2E/DX2 ! ! D13 D(16,1,9,10) 56.2186 50.8967 62.2355 estimate D2E/DX2 ! ! D14 D(16,1,9,11) 173.3796 168.0696 179.4084 estimate D2E/DX2 ! ! D15 D(16,1,9,12) -68.2246 -74.907 -60.1919 estimate D2E/DX2 ! ! D16 D(4,1,16,15) -170.9447 -171.091 -170.6376 estimate D2E/DX2 ! ! D17 D(4,1,16,17) -62.372 -69.9005 -55.1322 estimate D2E/DX2 ! ! D18 D(4,1,16,20) 53.3457 38.3982 69.0165 estimate D2E/DX2 ! ! D19 D(5,1,16,15) 73.5927 80.7858 66.5477 estimate D2E/DX2 ! ! D20 D(5,1,16,17) -177.8346 -178.0238 -177.9468 estimate D2E/DX2 ! ! D21 D(5,1,16,20) -62.1169 -69.7251 -53.7982 estimate D2E/DX2 ! ! D22 D(9,1,16,15) -39.2187 -23.4028 -55.0339 estimate D2E/DX2 ! ! D23 D(9,1,16,17) 69.3539 77.7876 60.4716 estimate D2E/DX2 ! ! D24 D(9,1,16,20) -174.9283 -173.9137 -175.3797 estimate D2E/DX2 ! ! D25 D(6,2,3,4) -179.3797 -179.5181 -179.0043 estimate D2E/DX2 ! ! D26 D(6,2,3,7) 4.0287 6.1499 1.7165 estimate D2E/DX2 ! ! D27 D(12,2,3,4) 55.3009 53.1963 58.1434 estimate D2E/DX2 ! ! D28 D(12,2,3,7) -121.2907 -121.1357 -121.1357 estimate D2E/DX2 ! ! D29 D(17,2,3,4) -64.8742 -71.1428 -58.1893 estimate D2E/DX2 ! ! D30 D(17,2,3,7) 118.5342 114.5252 122.5315 estimate D2E/DX2 ! ! D31 D(3,2,12,9) -52.818 -51.4861 -54.8636 estimate D2E/DX2 ! ! D32 D(3,2,12,13) 65.5756 65.5354 65.5354 estimate D2E/DX2 ! ! D33 D(3,2,12,14) -177.2626 -177.2915 -177.2915 estimate D2E/DX2 ! ! D34 D(6,2,12,9) -178.9389 -179.4105 -178.9403 estimate D2E/DX2 ! ! D35 D(6,2,12,13) -60.5453 -62.3891 -58.5414 estimate D2E/DX2 ! ! D36 D(6,2,12,14) 56.6165 54.7841 58.6318 estimate D2E/DX2 ! ! D37 D(17,2,12,9) 67.9575 74.3542 60.1889 estimate D2E/DX2 ! ! D38 D(17,2,12,13) -173.6489 -168.6244 -179.4121 estimate D2E/DX2 ! ! D39 D(17,2,12,14) -56.4871 -51.4512 -62.239 estimate D2E/DX2 ! ! D40 D(3,2,17,16) 62.2977 69.7655 55.1313 estimate D2E/DX2 ! ! D41 D(3,2,17,18) 170.9612 171.1277 170.6371 estimate D2E/DX2 ! ! D42 D(3,2,17,21) -53.4784 -38.6246 -69.0173 estimate D2E/DX2 ! ! D43 D(6,2,17,16) 177.8307 178.0184 177.946 estimate D2E/DX2 ! ! D44 D(6,2,17,18) -73.5058 -80.6194 -66.5482 estimate D2E/DX2 ! ! D45 D(6,2,17,21) 62.0546 69.6282 53.7974 estimate D2E/DX2 ! ! D46 D(12,2,17,16) -69.294 -77.6986 -60.4717 estimate D2E/DX2 ! ! D47 D(12,2,17,18) 39.3695 23.6636 55.0341 estimate D2E/DX2 ! ! D48 D(12,2,17,21) 174.9299 173.9113 175.3797 estimate D2E/DX2 ! ! D49 D(2,3,4,1) -0.0022 0.001 0.0003 estimate D2E/DX2 ! ! D50 D(2,3,4,8) -176.2625 -173.341 -179.2536 estimate D2E/DX2 ! ! D51 D(7,3,4,1) 176.2574 173.3405 179.2531 estimate D2E/DX2 ! ! D52 D(7,3,4,8) -0.0029 -0.0015 -0.0008 estimate D2E/DX2 ! ! D53 D(1,9,12,2) 0.0035 0.0011 0.0021 estimate D2E/DX2 ! ! D54 D(1,9,12,13) -116.7929 -114.5196 -119.3084 estimate D2E/DX2 ! ! D55 D(1,9,12,14) 120.921 119.4849 121.8037 estimate D2E/DX2 ! ! D56 D(10,9,12,2) -120.9155 -119.482 -121.7992 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 122.2881 125.9973 118.8904 estimate D2E/DX2 ! ! D58 D(10,9,12,14) 0.002 0.0018 0.0025 estimate D2E/DX2 ! ! D59 D(11,9,12,2) 116.7993 114.5227 119.3132 estimate D2E/DX2 ! ! D60 D(11,9,12,13) 0.0029 0.0021 0.0027 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -122.2832 -125.9934 -118.8852 estimate D2E/DX2 ! ! D62 D(19,15,16,1) 125.6301 133.3444 118.6599 estimate D2E/DX2 ! ! D63 D(19,15,16,17) 13.5768 27.4287 0.0607 estimate D2E/DX2 ! ! D64 D(19,15,16,20) -108.6221 -95.6283 -120.499 estimate D2E/DX2 ! ! D65 D(22,15,16,1) -65.3692 -70.3431 -60.1569 estimate D2E/DX2 ! ! D66 D(22,15,16,17) -177.4225 -176.2587 -178.7561 estimate D2E/DX2 ! ! D67 D(22,15,16,20) 60.3787 60.6842 60.6842 estimate D2E/DX2 ! ! D68 D(16,15,19,18) -22.3697 -43.1597 -0.1066 estimate D2E/DX2 ! ! D69 D(22,15,19,18) 167.1775 156.3729 178.8107 estimate D2E/DX2 ! ! D70 D(1,16,17,2) 0.0026 0.0003 0.0004 estimate D2E/DX2 ! ! D71 D(1,16,17,18) -114.6337 -109.6872 -119.6254 estimate D2E/DX2 ! ! D72 D(1,16,17,21) 113.2941 104.2507 122.3925 estimate D2E/DX2 ! ! D73 D(15,16,17,2) 114.6346 109.6879 119.6262 estimate D2E/DX2 ! ! D74 D(15,16,17,18) -0.0017 0.0004 0.0004 estimate D2E/DX2 ! ! D75 D(15,16,17,21) -132.0739 -146.0617 -117.9817 estimate D2E/DX2 ! ! D76 D(20,16,17,2) -113.2897 -104.2503 -122.392 estimate D2E/DX2 ! ! D77 D(20,16,17,18) 132.074 146.0622 117.9822 estimate D2E/DX2 ! ! D78 D(20,16,17,21) 0.0018 0.0001 0.0001 estimate D2E/DX2 ! ! D79 D(2,17,18,19) -125.9041 -133.9173 -118.6606 estimate D2E/DX2 ! ! D80 D(2,17,18,23) 65.0941 69.7706 60.1566 estimate D2E/DX2 ! ! D81 D(16,17,18,19) -13.5738 -27.4294 -0.0614 estimate D2E/DX2 ! ! D82 D(16,17,18,23) 177.4244 176.2584 178.7558 estimate D2E/DX2 ! ! D83 D(21,17,18,19) 108.6098 95.6281 120.4988 estimate D2E/DX2 ! ! D84 D(21,17,18,23) -60.392 -60.684 -60.684 estimate D2E/DX2 ! ! D85 D(17,18,19,15) 22.369 43.1598 0.1068 estimate D2E/DX2 ! ! D86 D(23,18,19,15) -167.1774 -156.373 -178.8108 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913070 1.308122 -0.110985 2 6 0 -0.910691 -1.304266 -0.112386 3 6 0 -2.088222 -0.774672 -0.910163 4 6 0 -2.089614 0.777241 -0.909356 5 1 0 -0.939209 2.387170 -0.140914 6 1 0 -0.934877 -2.383328 -0.143401 7 1 0 -2.810234 -1.442745 -1.334416 8 1 0 -2.812800 1.444465 -1.332950 9 6 0 -0.638852 0.911131 1.365797 10 1 0 0.278503 1.374850 1.707617 11 1 0 -1.443287 1.294325 1.978572 12 6 0 -0.637258 -0.908469 1.364830 13 1 0 -1.441060 -1.293696 1.977163 14 1 0 0.280871 -1.371000 1.706179 15 6 0 1.887552 1.063535 -0.223809 16 6 0 0.657749 0.771333 -1.060443 17 6 0 0.659131 -0.754121 -1.061200 18 6 0 1.889519 -1.044811 -0.224870 19 8 0 2.668173 0.009997 -0.038330 20 1 0 0.517717 1.124212 -2.072483 21 1 0 0.519760 -1.106066 -2.073657 22 8 0 2.322733 2.114514 0.123614 23 8 0 2.326682 -2.095314 0.121507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.612390 0.000000 3 C 2.521447 1.517728 0.000000 4 C 1.517724 2.521447 1.551914 0.000000 5 H 1.079779 3.691656 3.450974 2.122688 0.000000 6 H 3.691657 1.079779 2.122711 3.450986 4.770500 7 H 3.558551 2.262918 1.071268 2.372406 4.426447 8 H 2.262909 3.558555 2.372410 1.071269 2.412465 9 C 1.553604 2.677108 3.181604 2.701659 2.130512 10 H 2.175227 3.450254 4.132143 3.579617 2.434066 11 H 2.155823 3.377638 3.611299 3.004204 2.437340 12 C 2.677196 1.553573 2.701628 3.181647 3.635887 13 H 3.377661 2.155833 3.004140 3.611287 4.276316 14 H 3.450403 2.175191 3.579589 4.132211 4.361673 15 C 2.813546 3.667296 4.433606 4.045960 3.122412 16 C 1.912351 2.768921 3.154849 2.751520 2.450864 17 C 2.761805 1.915005 2.751578 3.150194 3.642708 18 C 3.661117 2.814453 4.045372 4.429661 4.448286 19 O 3.809949 3.813272 4.898887 4.897335 4.321421 20 H 2.434840 3.432176 3.427486 2.876009 2.729222 21 H 3.425403 2.435581 2.874911 3.422174 4.250504 22 O 3.343012 4.711558 5.373324 4.724842 3.283988 23 O 4.704618 3.340815 4.722268 5.368233 5.552258 6 7 8 9 10 6 H 0.000000 7 H 2.412504 0.000000 8 H 4.426468 2.887212 0.000000 9 C 3.635763 4.188889 3.506242 0.000000 10 H 4.361474 5.170407 4.336594 1.083243 0.000000 11 H 4.276258 4.509544 3.586681 1.081409 1.744839 12 C 2.130387 3.506167 4.188949 1.819601 2.483881 13 H 2.437275 3.586560 4.509550 2.424576 3.186014 14 H 2.433885 4.336508 5.170488 2.483923 2.745851 15 C 4.455719 5.439125 4.844441 2.988778 2.533054 16 C 3.650933 4.123604 3.545712 2.754516 2.858358 17 C 2.457139 3.547583 4.118486 3.216852 3.513365 18 C 3.126577 4.845320 5.434716 3.570518 3.490650 19 O 4.326779 5.814056 5.811609 3.704056 3.259091 20 H 4.258429 4.267232 3.426633 3.633845 3.795945 21 H 2.733725 3.427636 4.261433 4.152266 4.528927 22 O 5.560027 6.413057 5.379985 3.429596 2.689803 23 O 3.284950 5.378984 6.407789 4.402427 4.330453 11 12 13 14 15 11 H 0.000000 12 C 2.424595 0.000000 13 H 2.588022 1.081410 0.000000 14 H 3.186044 1.083243 1.744836 0.000000 15 C 3.999780 3.575925 4.634703 3.497605 0.000000 16 C 3.731418 3.221914 4.230412 3.519350 1.515834 17 C 4.225695 2.755008 3.732772 2.860420 2.348215 18 C 4.629721 2.988368 4.000456 2.534384 2.108347 19 O 4.756206 3.706523 4.758952 3.263384 1.324278 20 H 4.503945 4.157028 5.107124 4.534365 2.301679 21 H 5.102547 3.633308 4.504349 3.796632 3.162271 22 O 4.277439 4.409148 5.405337 4.338493 1.189388 23 O 5.399168 3.426280 4.275737 2.687222 3.207866 16 17 18 19 20 16 C 0.000000 17 C 1.525455 0.000000 18 C 2.348152 1.515851 0.000000 19 O 2.380368 2.380418 1.324281 0.000000 20 H 1.080906 2.137949 3.162306 3.162865 0.000000 21 H 2.137820 1.080907 2.301739 3.162884 2.230280 22 O 2.445056 3.521423 3.207873 2.138819 3.010253 23 O 3.521365 2.445061 1.189389 2.138808 4.295497 21 22 23 21 H 0.000000 22 O 4.295445 0.000000 23 O 3.010369 4.209831 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 1.297238 -1.307481 0.044961 2 6 0 1.305040 1.304896 0.042405 3 6 0 2.513557 0.770315 -0.704059 4 6 0 2.508901 -0.781591 -0.702567 5 1 0 1.320452 -2.386638 0.016614 6 1 0 1.334711 2.383839 0.012018 7 1 0 3.255637 1.435360 -1.097310 8 1 0 3.246953 -1.451837 -1.094569 9 6 0 0.961644 -0.908596 1.508503 10 1 0 0.028719 -1.368582 1.810957 11 1 0 1.737643 -1.294537 2.155281 12 6 0 0.967142 0.910996 1.506733 13 1 0 1.745503 1.293472 2.152732 14 1 0 0.037051 1.377256 1.808311 15 6 0 -1.495027 -1.052168 -0.187653 16 6 0 -0.229442 -0.765184 -0.971035 17 6 0 -0.224881 0.760264 -0.972466 18 6 0 -1.488780 1.056168 -0.189649 19 8 0 -2.278780 0.004474 -0.036160 20 1 0 -0.047618 -1.119175 -1.976016 21 1 0 -0.040970 1.111093 -1.978177 22 8 0 -1.948738 -2.101265 0.141262 23 8 0 -1.936285 2.108545 0.137287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2639488 0.8155279 0.6431251 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 810.5630940588 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= 4.35D-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) = -605.525795777 A.U. after 15 cycles NFock= 15 Conv=0.82D-08 -V/T= 2.0038 ********************************************************************** 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 -- -20.54976 -20.46411 -20.46355 -11.34904 -11.34818 Alpha occ. eigenvalues -- -11.23829 -11.23729 -11.23422 -11.23399 -11.23381 Alpha occ. eigenvalues -- -11.23362 -11.21267 -11.21256 -1.56883 -1.44162 Alpha occ. eigenvalues -- -1.39202 -1.14622 -1.07934 -1.03132 -0.99491 Alpha occ. eigenvalues -- -0.93410 -0.87379 -0.86407 -0.82862 -0.79612 Alpha occ. eigenvalues -- -0.72164 -0.72031 -0.69891 -0.68065 -0.66388 Alpha occ. eigenvalues -- -0.64090 -0.60998 -0.60273 -0.58929 -0.58568 Alpha occ. eigenvalues -- -0.56938 -0.55708 -0.53822 -0.52859 -0.51000 Alpha occ. eigenvalues -- -0.50246 -0.46793 -0.44978 -0.43983 -0.42390 Alpha occ. eigenvalues -- -0.38923 -0.33420 Alpha virt. eigenvalues -- 0.08252 0.11797 0.15986 0.21630 0.25146 Alpha virt. eigenvalues -- 0.25774 0.28923 0.30016 0.30332 0.31269 Alpha virt. eigenvalues -- 0.31431 0.32325 0.33121 0.35689 0.36681 Alpha virt. eigenvalues -- 0.37818 0.37840 0.39052 0.39567 0.40920 Alpha virt. eigenvalues -- 0.43595 0.50031 0.50468 0.57113 0.57297 Alpha virt. eigenvalues -- 0.59056 0.65068 0.70125 0.80073 0.86238 Alpha virt. eigenvalues -- 0.91767 0.92773 0.94216 0.95362 0.97500 Alpha virt. eigenvalues -- 0.98317 0.99280 0.99405 1.01478 1.03812 Alpha virt. eigenvalues -- 1.05104 1.06800 1.08886 1.09725 1.10812 Alpha virt. eigenvalues -- 1.12632 1.14351 1.17328 1.17959 1.19012 Alpha virt. eigenvalues -- 1.22486 1.25755 1.27350 1.27917 1.29699 Alpha virt. eigenvalues -- 1.32048 1.32609 1.32952 1.37084 1.37248 Alpha virt. eigenvalues -- 1.38281 1.39319 1.42149 1.43486 1.56378 Alpha virt. eigenvalues -- 1.57875 1.62069 1.62513 1.76115 1.79401 Alpha virt. eigenvalues -- 1.84527 1.88365 1.89316 1.91791 1.96623 Alpha virt. eigenvalues -- 1.98191 1.98679 2.01387 2.02815 2.08714 Alpha virt. eigenvalues -- 2.09841 2.18855 2.39843 2.44148 2.50930 Alpha virt. eigenvalues -- 2.56555 3.33148 3.60376 3.65147 3.94679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.444094 -0.051757 -0.089452 0.312775 0.389050 0.000002 2 C -0.051757 5.442811 0.312445 -0.089390 0.000005 0.389096 3 C -0.089452 0.312445 5.254264 0.513561 0.003034 -0.045727 4 C 0.312775 -0.089390 0.513561 5.253876 -0.045670 0.003031 5 H 0.389050 0.000005 0.003034 -0.045670 0.472092 0.000004 6 H 0.000002 0.389096 -0.045727 0.003031 0.000004 0.471862 7 H 0.001338 -0.034339 0.391949 -0.018692 -0.000021 -0.001719 8 H -0.034338 0.001338 -0.018709 0.392000 -0.001730 -0.000021 9 C 0.241378 -0.050346 -0.000188 -0.050670 -0.047298 0.002422 10 H -0.045214 0.001463 -0.000064 0.002531 -0.000601 -0.000021 11 H -0.049535 0.001543 0.000610 -0.000183 -0.000568 -0.000024 12 C -0.050362 0.241341 -0.050715 -0.000197 0.002424 -0.047334 13 H 0.001544 -0.049572 -0.000196 0.000613 -0.000024 -0.000538 14 H 0.001464 -0.045192 0.002535 -0.000064 -0.000021 -0.000618 15 C -0.019025 0.003401 0.000129 0.000867 0.000320 -0.000039 16 C 0.231600 -0.028633 -0.006843 -0.049491 -0.018678 0.001016 17 C -0.029484 0.232327 -0.049504 -0.007014 0.001057 -0.018215 18 C 0.003480 -0.019006 0.000866 0.000132 -0.000041 0.000318 19 O 0.000658 0.000654 -0.000010 -0.000010 0.000008 0.000008 20 H -0.013073 0.001916 0.000342 -0.000227 -0.000335 -0.000020 21 H 0.001949 -0.013116 -0.000233 0.000357 -0.000021 -0.000317 22 O 0.000862 -0.000008 0.000000 0.000007 0.000577 0.000000 23 O -0.000008 0.000872 0.000007 0.000000 0.000000 0.000570 7 8 9 10 11 12 1 C 0.001338 -0.034338 0.241378 -0.045214 -0.049535 -0.050362 2 C -0.034339 0.001338 -0.050346 0.001463 0.001543 0.241341 3 C 0.391949 -0.018709 -0.000188 -0.000064 0.000610 -0.050715 4 C -0.018692 0.392000 -0.050670 0.002531 -0.000183 -0.000197 5 H -0.000021 -0.001730 -0.047298 -0.000601 -0.000568 0.002424 6 H -0.001719 -0.000021 0.002422 -0.000021 -0.000024 -0.047334 7 H 0.407603 0.000131 -0.000019 0.000000 0.000000 0.001028 8 H 0.000131 0.407582 0.001028 -0.000017 0.000028 -0.000019 9 C -0.000019 0.001028 5.369512 0.370752 0.382402 0.289616 10 H 0.000000 -0.000017 0.370752 0.467963 -0.027088 -0.017212 11 H 0.000000 0.000028 0.382402 -0.027088 0.475524 -0.019679 12 C 0.001028 -0.000019 0.289616 -0.017212 -0.019679 5.369804 13 H 0.000028 0.000000 -0.019689 0.000530 -0.000958 0.382318 14 H -0.000017 0.000000 -0.017202 -0.000180 0.000528 0.370693 15 C 0.000001 -0.000009 -0.011314 0.005310 -0.000064 0.002157 16 C 0.000006 0.001076 -0.047320 -0.004752 0.002436 -0.003844 17 C 0.001075 0.000007 -0.003951 0.000665 -0.000041 -0.047260 18 C -0.000009 0.000001 0.002172 -0.000231 0.000006 -0.011387 19 O 0.000000 0.000000 -0.000073 -0.000513 0.000000 -0.000078 20 H 0.000003 -0.000030 0.000577 0.000062 -0.000010 -0.000002 21 H -0.000031 0.000003 0.000000 -0.000007 0.000001 0.000576 22 O 0.000000 0.000000 -0.002553 0.004542 -0.000005 0.000016 23 O 0.000000 0.000000 0.000015 0.000004 0.000000 -0.002577 13 14 15 16 17 18 1 C 0.001544 0.001464 -0.019025 0.231600 -0.029484 0.003480 2 C -0.049572 -0.045192 0.003401 -0.028633 0.232327 -0.019006 3 C -0.000196 0.002535 0.000129 -0.006843 -0.049504 0.000866 4 C 0.000613 -0.000064 0.000867 -0.049491 -0.007014 0.000132 5 H -0.000024 -0.000021 0.000320 -0.018678 0.001057 -0.000041 6 H -0.000538 -0.000618 -0.000039 0.001016 -0.018215 0.000318 7 H 0.000028 -0.000017 0.000001 0.000006 0.001075 -0.000009 8 H 0.000000 0.000000 -0.000009 0.001076 0.000007 0.000001 9 C -0.019689 -0.017202 -0.011314 -0.047320 -0.003951 0.002172 10 H 0.000530 -0.000180 0.005310 -0.004752 0.000665 -0.000231 11 H -0.000958 0.000528 -0.000064 0.002436 -0.000041 0.000006 12 C 0.382318 0.370693 0.002157 -0.003844 -0.047260 -0.011387 13 H 0.475808 -0.027103 0.000006 -0.000041 0.002432 -0.000062 14 H -0.027103 0.467771 -0.000230 0.000654 -0.004763 0.005328 15 C 0.000006 -0.000230 4.508708 0.123138 -0.076277 -0.123750 16 C -0.000041 0.000654 0.123138 5.953819 0.079170 -0.076492 17 C 0.002432 -0.004763 -0.076277 0.079170 5.951271 0.123434 18 C -0.000062 0.005328 -0.123750 -0.076492 0.123434 4.509135 19 O 0.000000 -0.000507 0.172930 -0.094594 -0.094591 0.172794 20 H 0.000001 -0.000007 -0.021940 0.400661 -0.047470 0.003628 21 H -0.000010 0.000062 0.003631 -0.047563 0.400529 -0.021928 22 O 0.000000 0.000004 0.568959 -0.079865 0.002808 -0.003281 23 O -0.000005 0.004604 -0.003277 0.002806 -0.079827 0.568820 19 20 21 22 23 1 C 0.000658 -0.013073 0.001949 0.000862 -0.000008 2 C 0.000654 0.001916 -0.013116 -0.000008 0.000872 3 C -0.000010 0.000342 -0.000233 0.000000 0.000007 4 C -0.000010 -0.000227 0.000357 0.000007 0.000000 5 H 0.000008 -0.000335 -0.000021 0.000577 0.000000 6 H 0.000008 -0.000020 -0.000317 0.000000 0.000570 7 H 0.000000 0.000003 -0.000031 0.000000 0.000000 8 H 0.000000 -0.000030 0.000003 0.000000 0.000000 9 C -0.000073 0.000577 0.000000 -0.002553 0.000015 10 H -0.000513 0.000062 -0.000007 0.004542 0.000004 11 H 0.000000 -0.000010 0.000001 -0.000005 0.000000 12 C -0.000078 -0.000002 0.000576 0.000016 -0.002577 13 H 0.000000 0.000001 -0.000010 0.000000 -0.000005 14 H -0.000507 -0.000007 0.000062 0.000004 0.004604 15 C 0.172930 -0.021940 0.003631 0.568959 -0.003277 16 C -0.094594 0.400661 -0.047563 -0.079865 0.002806 17 C -0.094591 -0.047470 0.400529 0.002808 -0.079827 18 C 0.172794 0.003628 -0.021928 -0.003281 0.568820 19 O 8.664428 0.000508 0.000508 -0.069841 -0.069846 20 H 0.000508 0.395318 -0.002331 -0.001177 -0.000015 21 H 0.000508 -0.002331 0.395627 -0.000015 -0.001176 22 O -0.069841 -0.001177 -0.000015 8.150036 -0.000006 23 O -0.069846 -0.000015 -0.001176 -0.000006 8.150259 Mulliken charges: 1 1 C -0.247946 2 C -0.247854 3 C -0.218100 4 C -0.218144 5 H 0.246435 6 H 0.246264 7 H 0.251686 8 H 0.251680 9 C -0.409252 10 H 0.242077 11 H 0.235075 12 C -0.409307 13 H 0.234918 14 H 0.242260 15 C 0.866366 16 C -0.338267 17 C -0.336377 18 C 0.866075 19 O -0.682434 20 H 0.283620 21 H 0.283504 22 O -0.571059 23 O -0.571219 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001510 2 C -0.001589 3 C 0.033586 4 C 0.033535 9 C 0.067899 12 C 0.067871 15 C 0.866366 16 C -0.054647 17 C -0.052874 18 C 0.866075 19 O -0.682434 22 O -0.571059 23 O -0.571219 Electronic spatial extent (au): = 1938.2427 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.2910 Y= -0.0153 Z= -1.7316 Tot= 6.5249 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.8617 YY= -84.6523 ZZ= -70.9552 XY= 0.0135 XZ= 1.8659 YZ= 0.0216 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3719 YY= -4.1626 ZZ= 9.5345 XY= 0.0135 XZ= 1.8659 YZ= 0.0216 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.5446 YYY= -0.1812 ZZZ= -0.6181 XYY= 34.8071 XXY= 0.1821 XXZ= -12.5159 XZZ= -9.2441 YZZ= 0.0052 YYZ= -3.6238 XYZ= -0.0278 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1364.5496 YYYY= -830.1101 ZZZZ= -400.5771 XXXY= -0.1020 XXXZ= -19.9018 YYYX= 0.0563 YYYZ= 0.1254 ZZZX= 7.1192 ZZZY= -0.0369 XXYY= -375.6906 XXZZ= -276.9987 YYZZ= -182.2739 XXYZ= 0.1000 YYXZ= 3.5656 ZZXY= 0.0213 N-N= 8.105630940588D+02 E-N=-3.037031031725D+03 KE= 6.032265111209D+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 0.043564765 0.009119717 -0.037589158 2 6 0.043439059 -0.007821694 -0.037548635 3 6 0.022854822 0.159593125 0.033603399 4 6 0.023191644 -0.159580769 0.033320620 5 1 0.008223703 0.002618883 -0.005356112 6 1 0.008599808 -0.002553880 -0.005618837 7 1 0.001341354 0.005863543 -0.005288601 8 1 0.001362979 -0.005856138 -0.005283331 9 6 -0.012637876 -0.071488007 -0.015561736 10 1 0.000602950 -0.008896181 -0.002012172 11 1 -0.002468521 -0.008720180 0.001630598 12 6 -0.012838659 0.071440572 -0.015411146 13 1 -0.002491987 0.008711493 0.001668886 14 1 0.000592779 0.008909603 -0.002044420 15 6 0.013649615 0.102913300 -0.040486840 16 6 -0.071140743 -0.019741648 0.043951847 17 6 -0.070485881 0.018424428 0.043637038 18 6 0.013887217 -0.102894002 -0.040762447 19 8 -0.008770852 0.000018733 0.012922921 20 1 0.015028589 0.018201430 0.011547719 21 1 0.015179320 -0.018206574 0.011496927 22 8 -0.015376171 0.026558990 0.009576324 23 8 -0.015307913 -0.026614744 0.009607156 ------------------------------------------------------------------- Cartesian Forces: Max 0.159593125 RMS 0.040973023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.147840684 RMS 0.020777444 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 --- 0.00340 0.00370 0.00452 0.00636 0.00987 Eigenvalues --- 0.01054 0.01220 0.02134 0.02847 0.02978 Eigenvalues --- 0.03179 0.03224 0.04132 0.04196 0.04625 Eigenvalues --- 0.04805 0.04938 0.05124 0.05382 0.05926 Eigenvalues --- 0.06017 0.06473 0.06539 0.06927 0.07100 Eigenvalues --- 0.07252 0.08669 0.09009 0.09517 0.09676 Eigenvalues --- 0.10142 0.12193 0.12419 0.14806 0.14885 Eigenvalues --- 0.15953 0.15954 0.19333 0.21655 0.23210 Eigenvalues --- 0.24539 0.24586 0.25791 0.26455 0.27368 Eigenvalues --- 0.28185 0.28959 0.30304 0.30690 0.35605 Eigenvalues --- 0.35605 0.35824 0.35825 0.35885 0.35885 Eigenvalues --- 0.36021 0.36021 0.37070 0.37070 0.54465 Eigenvalues --- 0.57441 1.10341 1.103411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D60 D61 D57 D58 D59 1 0.18461 0.18437 0.18428 0.18404 0.17466 D54 D55 D56 D53 D49 1 0.17464 0.17440 0.17433 0.16469 0.14207 QST in optimization variable space. Eigenvectors 1 and 30 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00001 0.00001 -0.17826 0.09676 2 R2 0.00000 0.00000 -0.00004 0.00370 3 R3 -0.00006 0.00006 0.00267 0.00452 4 R4 -0.37839 0.37839 0.00001 0.00636 5 R5 -0.00001 0.00001 -0.00726 0.00987 6 R6 0.00000 0.00000 -0.00002 0.01054 7 R7 -0.00006 0.00006 -0.00003 0.01220 8 R8 -0.38115 0.38115 -0.00014 0.02134 9 R9 -0.23920 0.23920 -0.00971 0.02847 10 R10 0.00000 0.00000 -0.00019 0.02978 11 R11 0.00000 0.00000 0.00133 0.03179 12 R12 0.00000 0.00000 -0.00021 0.03224 13 R13 0.00000 0.00000 -0.00664 0.04132 14 R14 -0.26832 0.26832 0.00012 0.04196 15 R15 0.00000 0.00000 0.00004 0.04625 16 R16 0.00000 0.00000 -0.00003 0.04805 17 R17 -0.00003 0.00003 0.00157 0.04938 18 R18 0.06394 -0.06394 -0.00005 0.05124 19 R19 0.00000 0.00000 0.01020 0.05382 20 R20 0.00008 -0.00008 -0.00006 0.05926 21 R21 0.00000 0.00000 -0.00245 0.06017 22 R22 -0.00004 0.00004 0.01689 0.06473 23 R23 0.00000 0.00000 -0.00195 0.06539 24 R24 0.06393 -0.06393 -0.00017 0.06927 25 R25 0.00000 0.00000 -0.00310 0.07100 26 A1 0.04529 -0.04529 0.00004 0.07252 27 A2 -0.15639 0.15639 -0.00025 0.08669 28 A3 0.01011 -0.01011 -0.00924 0.09009 29 A4 0.04603 -0.04603 -0.02580 0.09517 30 A5 0.03172 -0.03172 0.00005 0.00340 31 A6 0.04420 -0.04420 -0.01059 0.10142 32 A7 0.04528 -0.04528 -0.00073 0.12193 33 A8 -0.15641 0.15641 -0.00013 0.12419 34 A9 0.01104 -0.01104 -0.00193 0.14806 35 A10 0.04605 -0.04605 -0.01998 0.14885 36 A11 0.02906 -0.02906 -0.00009 0.15953 37 A12 0.04477 -0.04477 -0.00216 0.15954 38 A13 0.04450 -0.04450 0.00002 0.19333 39 A14 0.00002 -0.00002 0.01596 0.21655 40 A15 -0.04295 0.04295 -0.06263 0.23210 41 A16 0.04449 -0.04449 0.02695 0.24539 42 A17 0.00002 -0.00002 0.00003 0.24586 43 A18 -0.04295 0.04295 0.00001 0.25791 44 A19 0.00002 -0.00002 -0.01118 0.26455 45 A20 0.00014 -0.00014 -0.01804 0.27368 46 A21 0.04726 -0.04726 0.00002 0.28185 47 A22 -0.00009 0.00009 0.00000 0.28959 48 A23 -0.03792 0.03792 -0.01296 0.30304 49 A24 -0.00718 0.00718 -0.00757 0.30690 50 A25 0.04726 -0.04726 -0.00197 0.35605 51 A26 0.00015 -0.00015 -0.00197 0.35605 52 A27 0.00002 -0.00002 -0.00015 0.35824 53 A28 -0.00717 0.00717 -0.00016 0.35825 54 A29 -0.03792 0.03792 -0.00340 0.35885 55 A30 -0.00009 0.00009 -0.00341 0.35885 56 A31 -0.03440 0.03440 0.00128 0.36021 57 A32 -0.00008 0.00008 0.00126 0.36021 58 A33 0.05226 -0.05226 -0.00124 0.37070 59 A34 0.01840 -0.01840 -0.00123 0.37070 60 A35 0.03242 -0.03242 0.04014 0.54465 61 A36 0.04688 -0.04688 0.00003 0.57441 62 A37 0.04002 -0.04002 0.01034 1.10341 63 A38 -0.15084 0.15084 0.01032 1.10341 64 A39 0.03580 -0.03580 0.000001000.00000 65 A40 0.02975 -0.02975 0.000001000.00000 66 A41 0.01894 -0.01894 0.000001000.00000 67 A42 0.04773 -0.04773 0.000001000.00000 68 A43 0.04002 -0.04002 0.000001000.00000 69 A44 0.03581 -0.03581 0.000001000.00000 70 A45 -0.15086 0.15086 0.000001000.00000 71 A46 -0.03441 0.03441 0.000001000.00000 72 A47 -0.00008 0.00008 0.000001000.00000 73 A48 0.05227 -0.05227 0.000001000.00000 74 A49 0.08139 -0.08139 0.000001000.00000 75 D1 -0.00272 0.00272 0.000001000.00000 76 D2 0.02134 -0.02134 0.000001000.00000 77 D3 -0.02401 0.02401 0.000001000.00000 78 D4 0.00005 -0.00005 0.000001000.00000 79 D5 -0.06543 0.06543 0.000001000.00000 80 D6 -0.04137 0.04137 0.000001000.00000 81 D7 0.00006 -0.00006 0.000001000.00000 82 D8 0.00005 -0.00005 0.000001000.00000 83 D9 0.01649 -0.01649 0.000001000.00000 84 D10 -0.01875 0.01875 0.000001000.00000 85 D11 -0.01876 0.01876 0.000001000.00000 86 D12 -0.00233 0.00233 0.000001000.00000 87 D13 0.05503 -0.05503 0.000001000.00000 88 D14 0.05502 -0.05502 0.000001000.00000 89 D15 0.07145 -0.07145 0.000001000.00000 90 D16 0.00218 -0.00218 0.000001000.00000 91 D17 0.07147 -0.07147 0.000001000.00000 92 D18 0.14817 -0.14817 0.000001000.00000 93 D19 -0.06893 0.06893 0.000001000.00000 94 D20 0.00037 -0.00037 0.000001000.00000 95 D21 0.07706 -0.07706 0.000001000.00000 96 D22 -0.15291 0.15291 0.000001000.00000 97 D23 -0.08362 0.08362 0.000001000.00000 98 D24 -0.00692 0.00692 0.000001000.00000 99 D25 0.00273 -0.00273 0.000001000.00000 100 D26 -0.02134 0.02134 0.000001000.00000 101 D27 0.02400 -0.02400 0.000001000.00000 102 D28 -0.00007 0.00007 0.000001000.00000 103 D29 0.06285 -0.06285 0.000001000.00000 104 D30 0.03878 -0.03878 0.000001000.00000 105 D31 -0.01648 0.01648 0.000001000.00000 106 D32 -0.00003 0.00003 0.000001000.00000 107 D33 -0.00004 0.00004 0.000001000.00000 108 D34 0.00231 -0.00231 0.000001000.00000 109 D35 0.01876 -0.01876 0.000001000.00000 110 D36 0.01875 -0.01875 0.000001000.00000 111 D37 -0.06881 0.06881 0.000001000.00000 112 D38 -0.05237 0.05237 0.000001000.00000 113 D39 -0.05238 0.05238 0.000001000.00000 114 D40 -0.07080 0.07080 0.000001000.00000 115 D41 -0.00235 0.00235 0.000001000.00000 116 D42 -0.14702 0.14702 0.000001000.00000 117 D43 -0.00035 0.00035 0.000001000.00000 118 D44 0.06810 -0.06810 0.000001000.00000 119 D45 -0.07657 0.07657 0.000001000.00000 120 D46 0.08316 -0.08316 0.000001000.00000 121 D47 0.15161 -0.15161 0.000001000.00000 122 D48 0.00693 -0.00693 0.000001000.00000 123 D49 -0.00001 0.00001 0.000001000.00000 124 D50 -0.02866 0.02866 0.000001000.00000 125 D51 0.02865 -0.02865 0.000001000.00000 126 D52 0.00000 0.00000 0.000001000.00000 127 D53 0.00001 -0.00001 0.000001000.00000 128 D54 -0.02308 0.02308 0.000001000.00000 129 D55 0.01115 -0.01115 0.000001000.00000 130 D56 -0.01113 0.01113 0.000001000.00000 131 D57 -0.03423 0.03423 0.000001000.00000 132 D58 0.00000 0.00000 0.000001000.00000 133 D59 0.02310 -0.02310 0.000001000.00000 134 D60 0.00000 0.00000 0.000001000.00000 135 D61 0.03424 -0.03424 0.000001000.00000 136 D62 -0.07124 0.07124 0.000001000.00000 137 D63 -0.13286 0.13286 0.000001000.00000 138 D64 -0.11986 0.11986 0.000001000.00000 139 D65 0.04901 -0.04901 0.000001000.00000 140 D66 -0.01261 0.01261 0.000001000.00000 141 D67 0.00039 -0.00039 0.000001000.00000 142 D68 0.20763 -0.20763 0.000001000.00000 143 D69 0.10797 -0.10797 0.000001000.00000 144 D70 0.00000 0.00000 0.000001000.00000 145 D71 -0.04810 0.04810 0.000001000.00000 146 D72 0.08728 -0.08728 0.000001000.00000 147 D73 0.04810 -0.04810 0.000001000.00000 148 D74 0.00000 0.00000 0.000001000.00000 149 D75 0.13538 -0.13538 0.000001000.00000 150 D76 -0.08727 0.08727 0.000001000.00000 151 D77 -0.13537 0.13537 0.000001000.00000 152 D78 0.00001 -0.00001 0.000001000.00000 153 D79 0.07400 -0.07400 0.000001000.00000 154 D80 -0.04625 0.04625 0.000001000.00000 155 D81 0.13285 -0.13285 0.000001000.00000 156 D82 0.01259 -0.01259 0.000001000.00000 157 D83 0.11990 -0.11990 0.000001000.00000 158 D84 -0.00036 0.00036 0.000001000.00000 159 D85 -0.20763 0.20763 0.000001000.00000 160 D86 -0.10796 0.10796 0.000001000.00000 RFO step: Lambda0=2.330892200D-01 Lambda=-3.90510966D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.352 Iteration 1 RMS(Cart)= 0.03110044 RMS(Int)= 0.00116047 Iteration 2 RMS(Cart)= 0.00116272 RMS(Int)= 0.00058040 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00058040 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86808 -0.02759 0.00000 -0.01554 -0.01571 2.85237 R2 2.04049 0.00257 0.00000 0.00113 0.00113 2.04162 R3 2.93589 -0.01437 0.00000 -0.00820 -0.00834 2.92755 R4 3.61382 -0.07128 0.00000 0.14775 0.14804 3.76186 R5 2.86809 -0.02755 0.00000 -0.01551 -0.01568 2.85241 R6 2.04049 0.00252 0.00000 0.00111 0.00111 2.04160 R7 2.93583 -0.01430 0.00000 -0.00813 -0.00826 2.92756 R8 3.61884 -0.07155 0.00000 0.14921 0.14948 3.76832 R9 2.93269 -0.14784 0.00000 0.03916 0.03863 2.97133 R10 2.02440 -0.00247 0.00000 -0.00106 -0.00106 2.02334 R11 2.02440 -0.00248 0.00000 -0.00106 -0.00106 2.02334 R12 2.04703 -0.00393 0.00000 -0.00175 -0.00175 2.04528 R13 2.04357 -0.00033 0.00000 -0.00015 -0.00015 2.04342 R14 3.43855 -0.07605 0.00000 0.07871 0.07814 3.51669 R15 2.04357 -0.00031 0.00000 -0.00014 -0.00014 2.04343 R16 2.04703 -0.00395 0.00000 -0.00176 -0.00176 2.04528 R17 2.86451 -0.00974 0.00000 -0.00568 -0.00562 2.85889 R18 2.50252 0.06574 0.00000 -0.01200 -0.01225 2.49027 R19 2.24762 0.02064 0.00000 0.00318 0.00318 2.25079 R20 2.88269 0.02438 0.00000 0.01335 0.01476 2.89745 R21 2.04262 -0.00682 0.00000 -0.00301 -0.00301 2.03960 R22 2.86454 -0.00980 0.00000 -0.00573 -0.00568 2.85886 R23 2.04262 -0.00680 0.00000 -0.00300 -0.00300 2.03961 R24 2.50253 0.06568 0.00000 -0.01202 -0.01227 2.49026 R25 2.24762 0.02068 0.00000 0.00318 0.00318 2.25080 A1 1.89252 0.01088 0.00000 -0.01623 -0.01675 1.87577 A2 2.15013 -0.02329 0.00000 0.07639 0.07698 2.22711 A3 1.85189 0.00104 0.00000 -0.00709 -0.00785 1.84404 A4 1.86082 0.00825 0.00000 -0.01789 -0.01877 1.84205 A5 1.86150 -0.00878 0.00000 -0.02963 -0.02965 1.83185 A6 1.82888 0.01228 0.00000 -0.01894 -0.01994 1.80894 A7 1.89255 0.01096 0.00000 -0.01609 -0.01661 1.87594 A8 2.15012 -0.02341 0.00000 0.07620 0.07678 2.22690 A9 1.84972 0.00114 0.00000 -0.00748 -0.00820 1.84152 A10 1.86069 0.00831 0.00000 -0.01778 -0.01865 1.84204 A11 1.86630 -0.00913 0.00000 -0.02849 -0.02849 1.83781 A12 1.82724 0.01236 0.00000 -0.01921 -0.02016 1.80708 A13 1.92769 0.01726 0.00000 -0.01610 -0.01671 1.91098 A14 2.11002 -0.00272 0.00000 0.00071 0.00100 2.11101 A15 2.24366 -0.01433 0.00000 0.01502 0.01532 2.25898 A16 1.92769 0.01721 0.00000 -0.01615 -0.01675 1.91094 A17 2.11001 -0.00271 0.00000 0.00072 0.00101 2.11101 A18 2.24367 -0.01429 0.00000 0.01505 0.01535 2.25902 A19 1.91775 0.00113 0.00000 0.00008 0.00037 1.91813 A20 1.89313 0.00307 0.00000 0.00256 0.00260 1.89573 A21 1.82883 0.00154 0.00000 -0.02344 -0.02398 1.80485 A22 1.87493 0.00377 0.00000 0.00808 0.00793 1.88286 A23 2.01253 -0.00120 0.00000 0.01360 0.01323 2.02576 A24 1.93403 -0.00808 0.00000 -0.00185 -0.00136 1.93267 A25 1.82876 0.00159 0.00000 -0.02337 -0.02390 1.80486 A26 1.89318 0.00311 0.00000 0.00263 0.00266 1.89585 A27 1.91774 0.00105 0.00000 -0.00003 0.00026 1.91800 A28 1.93400 -0.00813 0.00000 -0.00193 -0.00144 1.93256 A29 2.01259 -0.00118 0.00000 0.01365 0.01326 2.02585 A30 1.87492 0.00379 0.00000 0.00809 0.00795 1.88287 A31 1.98470 -0.04108 0.00000 -0.01034 -0.01275 1.97195 A32 2.25029 -0.00110 0.00000 0.00157 0.00225 2.25254 A33 2.03352 0.04423 0.00000 0.00086 0.00152 2.03504 A34 1.91588 -0.00652 0.00000 -0.01535 -0.01543 1.90045 A35 1.85635 -0.00814 0.00000 -0.02308 -0.02284 1.83351 A36 1.84087 0.00777 0.00000 -0.02896 -0.02978 1.81109 A37 1.76431 0.02450 0.00000 -0.01049 -0.01180 1.75251 A38 2.16390 -0.01679 0.00000 0.08091 0.08153 2.24543 A39 1.90299 -0.00047 0.00000 -0.01565 -0.01660 1.88639 A40 1.86115 -0.00867 0.00000 -0.02193 -0.02169 1.83946 A41 1.91445 -0.00656 0.00000 -0.01567 -0.01572 1.89872 A42 1.83884 0.00793 0.00000 -0.02941 -0.03018 1.80866 A43 1.76423 0.02471 0.00000 -0.01032 -0.01164 1.75259 A44 1.90281 -0.00041 0.00000 -0.01551 -0.01645 1.88636 A45 2.16398 -0.01686 0.00000 0.08084 0.08146 2.24544 A46 1.98474 -0.04120 0.00000 -0.01044 -0.01285 1.97189 A47 2.25027 -0.00101 0.00000 0.00166 0.00235 2.25262 A48 2.03350 0.04427 0.00000 0.00092 0.00158 2.03508 A49 1.84143 0.03588 0.00000 -0.01863 -0.02221 1.81922 D1 3.13075 -0.00382 0.00000 -0.00617 -0.00630 3.12445 D2 -0.07032 -0.00091 0.00000 -0.01188 -0.01181 -0.08213 D3 -0.96503 -0.00064 0.00000 0.01715 0.01688 -0.94815 D4 2.11709 0.00227 0.00000 0.01144 0.01137 2.12845 D5 1.13672 0.00071 0.00000 0.03907 0.03875 1.17546 D6 -2.06435 0.00362 0.00000 0.03337 0.03323 -2.03112 D7 3.09364 -0.00719 0.00000 -0.01396 -0.01396 3.07968 D8 -1.14470 -0.00026 0.00000 -0.00272 -0.00268 -1.14738 D9 0.92170 -0.00734 0.00000 -0.01588 -0.01537 0.90633 D10 -0.98821 -0.00251 0.00000 0.00859 0.00854 -0.97967 D11 1.05663 0.00443 0.00000 0.01983 0.01982 1.07645 D12 3.12303 -0.00266 0.00000 0.00666 0.00714 3.13016 D13 0.98120 -0.00362 0.00000 -0.04027 -0.03977 0.94143 D14 3.02604 0.00332 0.00000 -0.02903 -0.02848 2.99756 D15 -1.19074 -0.00376 0.00000 -0.04219 -0.04117 -1.23191 D16 -2.98355 -0.00512 0.00000 -0.00345 -0.00308 -2.98662 D17 -1.08860 0.01626 0.00000 -0.03311 -0.03322 -1.12182 D18 0.93106 0.01564 0.00000 -0.07452 -0.07404 0.85702 D19 1.28444 -0.01397 0.00000 0.03210 0.03238 1.31681 D20 -3.10380 0.00741 0.00000 0.00244 0.00223 -3.10157 D21 -1.08414 0.00679 0.00000 -0.03897 -0.03859 -1.12273 D22 -0.68450 -0.02496 0.00000 0.07264 0.07268 -0.61181 D23 1.21045 -0.00358 0.00000 0.04298 0.04253 1.25299 D24 -3.05308 -0.00420 0.00000 0.00157 0.00172 -3.05136 D25 -3.13077 0.00393 0.00000 0.00648 0.00661 -3.12416 D26 0.07031 0.00099 0.00000 0.01218 0.01212 0.08243 D27 0.96518 0.00067 0.00000 -0.01697 -0.01671 0.94847 D28 -2.11692 -0.00227 0.00000 -0.01127 -0.01120 -2.12813 D29 -1.13227 -0.00092 0.00000 -0.03758 -0.03723 -1.16950 D30 2.06881 -0.00386 0.00000 -0.03188 -0.03172 2.03709 D31 -0.92185 0.00732 0.00000 0.01569 0.01519 -0.90666 D32 1.14451 0.00023 0.00000 0.00251 0.00248 1.14699 D33 -3.09382 0.00717 0.00000 0.01374 0.01376 -3.08006 D34 -3.12307 0.00255 0.00000 -0.00699 -0.00747 -3.13054 D35 -1.05672 -0.00454 0.00000 -0.02018 -0.02017 -1.07689 D36 0.98814 0.00239 0.00000 -0.00895 -0.00890 0.97924 D37 1.18608 0.00398 0.00000 0.04068 0.03963 1.22572 D38 -3.03075 -0.00312 0.00000 0.02749 0.02693 -3.00382 D39 -0.98589 0.00382 0.00000 0.03872 0.03820 -0.94768 D40 1.08730 -0.01630 0.00000 0.03258 0.03271 1.12001 D41 2.98384 0.00506 0.00000 0.00340 0.00302 2.98685 D42 -0.93337 -0.01563 0.00000 0.07372 0.07327 -0.86010 D43 3.10373 -0.00746 0.00000 -0.00254 -0.00233 3.10140 D44 -1.28292 0.01390 0.00000 -0.03172 -0.03202 -1.31494 D45 1.08306 -0.00678 0.00000 0.03859 0.03824 1.12129 D46 -1.20941 0.00356 0.00000 -0.04275 -0.04233 -1.25174 D47 0.68713 0.02493 0.00000 -0.07194 -0.07202 0.61511 D48 3.05310 0.00424 0.00000 -0.00162 -0.00176 3.05134 D49 -0.00004 -0.00006 0.00000 -0.00013 -0.00012 -0.00016 D50 -3.07636 -0.00389 0.00000 0.00689 0.00678 -3.06958 D51 3.07627 0.00381 0.00000 -0.00714 -0.00702 3.06926 D52 -0.00005 -0.00003 0.00000 -0.00012 -0.00011 -0.00016 D53 0.00006 0.00005 0.00000 0.00013 0.00012 0.00018 D54 -2.03842 -0.00054 0.00000 0.01104 0.01081 -2.02762 D55 2.11047 0.00179 0.00000 -0.00843 -0.00882 2.10165 D56 -2.11037 -0.00175 0.00000 0.00862 0.00900 -2.10138 D57 2.13433 -0.00233 0.00000 0.01953 0.01968 2.15401 D58 0.00003 0.00000 0.00000 0.00006 0.00005 0.00009 D59 2.03853 0.00058 0.00000 -0.01088 -0.01065 2.02788 D60 0.00005 -0.00001 0.00000 0.00004 0.00004 0.00009 D61 -2.13425 0.00232 0.00000 -0.01944 -0.01959 -2.15384 D62 2.19266 -0.00840 0.00000 0.04588 0.04582 2.23848 D63 0.23696 -0.00838 0.00000 0.08213 0.08175 0.31871 D64 -1.89581 -0.01925 0.00000 0.06018 0.06009 -1.83573 D65 -1.14091 0.00895 0.00000 -0.00547 -0.00535 -1.14626 D66 -3.09661 0.00897 0.00000 0.03078 0.03058 -3.06603 D67 1.05381 -0.00190 0.00000 0.00883 0.00892 1.06272 D68 -0.39043 0.00646 0.00000 -0.13591 -0.13545 -0.52587 D69 2.91780 -0.00469 0.00000 -0.09162 -0.09146 2.82634 D70 0.00005 0.00004 0.00000 0.00008 0.00007 0.00012 D71 -2.00074 -0.00002 0.00000 0.02939 0.02913 -1.97161 D72 1.97735 0.00467 0.00000 -0.05241 -0.05210 1.92526 D73 2.00075 0.00013 0.00000 -0.02921 -0.02895 1.97181 D74 -0.00003 0.00007 0.00000 0.00011 0.00011 0.00008 D75 -2.30513 0.00476 0.00000 -0.08169 -0.08112 -2.38624 D76 -1.97728 -0.00464 0.00000 0.05249 0.05218 -1.92510 D77 2.30513 -0.00470 0.00000 0.08180 0.08123 2.38636 D78 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00004 D79 -2.19744 0.00878 0.00000 -0.04730 -0.04724 -2.24468 D80 1.13611 -0.00868 0.00000 0.00376 0.00363 1.13973 D81 -0.23691 0.00826 0.00000 -0.08232 -0.08195 -0.31885 D82 3.09664 -0.00920 0.00000 -0.03127 -0.03108 3.06556 D83 1.89560 0.01937 0.00000 -0.06010 -0.05997 1.83563 D84 -1.05404 0.00191 0.00000 -0.00904 -0.00910 -1.06314 D85 0.39041 -0.00644 0.00000 0.13597 0.13550 0.52592 D86 -2.91780 0.00481 0.00000 0.09194 0.09178 -2.82601 Item Value Threshold Converged? Maximum Force 0.147841 0.000450 NO RMS Force 0.020777 0.000300 NO Maximum Displacement 0.119708 0.001800 NO RMS Displacement 0.031079 0.001200 NO Predicted change in Energy= 6.232016D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955584 1.291192 -0.093206 2 6 0 -0.953796 -1.288373 -0.094352 3 6 0 -2.105836 -0.785166 -0.929792 4 6 0 -2.106845 0.787192 -0.929204 5 1 0 -0.976601 2.370759 -0.129383 6 1 0 -0.973144 -2.367927 -0.131495 7 1 0 -2.808065 -1.465499 -1.366181 8 1 0 -2.809852 1.466981 -1.365186 9 6 0 -0.626508 0.931471 1.377273 10 1 0 0.298865 1.407492 1.674761 11 1 0 -1.415057 1.313557 2.010898 12 6 0 -0.625412 -0.929481 1.376491 13 1 0 -1.413600 -1.312928 2.009754 14 1 0 0.300449 -1.404752 1.673647 15 6 0 1.895772 1.049929 -0.207139 16 6 0 0.692996 0.775932 -1.082926 17 6 0 0.694222 -0.757333 -1.083545 18 6 0 1.897334 -1.030242 -0.207907 19 8 0 2.697819 0.010397 -0.094525 20 1 0 0.502722 1.111189 -2.091049 21 1 0 0.504517 -1.092045 -2.091963 22 8 0 2.315937 2.092751 0.186090 23 8 0 2.318881 -2.072687 0.184853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.579566 0.000000 3 C 2.516787 1.509428 0.000000 4 C 1.509408 2.516838 1.572358 0.000000 5 H 1.080377 3.659371 3.446111 2.103532 0.000000 6 H 3.659362 1.080366 2.103664 3.446215 4.738688 7 H 3.556895 2.255490 1.070708 2.399433 4.427280 8 H 2.255470 3.556956 2.399452 1.070706 2.388479 9 C 1.549193 2.683376 3.233853 2.744459 2.112848 10 H 2.170916 3.459279 4.168217 3.599007 2.410318 11 H 2.153803 3.378592 3.678243 3.065915 2.427080 12 C 2.683358 1.549200 2.744344 3.233859 3.644527 13 H 3.378411 2.153900 3.065723 3.678121 4.282105 14 H 3.459408 2.170829 3.598888 4.168276 4.374500 15 C 2.863812 3.687874 4.461240 4.075702 3.162462 16 C 1.990692 2.819673 3.208416 2.804081 2.498054 17 C 2.810531 1.994109 2.804414 3.202399 3.672470 18 C 3.679857 2.865042 4.075113 4.456095 4.453367 19 O 3.871406 3.875706 4.940211 4.938106 4.367366 20 H 2.480006 3.444726 3.427718 2.874838 2.760986 21 H 3.436094 2.481062 2.873805 3.420928 4.246933 22 O 3.379845 4.711879 5.392557 4.744403 3.319280 23 O 4.702671 3.376910 4.741125 5.385823 5.541043 6 7 8 9 10 6 H 0.000000 7 H 2.388674 0.000000 8 H 4.427416 2.932481 0.000000 9 C 3.644526 4.246316 3.546103 0.000000 10 H 4.374284 5.210991 4.348441 1.082317 0.000000 11 H 4.282343 4.590021 3.656082 1.081332 1.749096 12 C 2.112833 3.545919 4.246363 1.860953 2.530750 13 H 2.427338 3.655783 4.589949 2.461072 3.231941 14 H 2.410038 4.348230 5.211077 2.530815 2.812244 15 C 4.462975 5.458648 4.863939 2.980988 2.493895 16 C 3.683082 4.166735 3.581504 2.796044 2.856404 17 C 2.506097 3.584326 4.159980 3.263743 3.528602 18 C 3.167788 4.865370 5.452799 3.568038 3.470172 19 O 4.374216 5.840388 5.837007 3.750428 3.291995 20 H 4.257028 4.257471 3.409782 3.651947 3.782946 21 H 2.766729 3.411660 4.249925 4.172461 4.525283 22 O 5.551267 6.428537 5.391823 3.380158 2.598904 23 O 3.320342 5.390729 6.421509 4.372888 4.290914 11 12 13 14 15 11 H 0.000000 12 C 2.461145 0.000000 13 H 2.626486 1.081338 0.000000 14 H 3.232012 1.082314 1.749103 0.000000 15 C 3.993842 3.575237 4.631376 3.479636 0.000000 16 C 3.782152 3.270377 4.285528 3.536689 1.512860 17 C 4.279395 2.796935 3.784191 2.859426 2.340514 18 C 4.624762 2.980724 3.995023 2.496106 2.080172 19 O 4.800706 3.753814 4.804471 3.297948 1.317796 20 H 4.532636 4.178619 5.134707 4.532528 2.343813 21 H 5.128854 3.651484 4.533436 3.784078 3.174304 22 O 4.225799 4.382063 5.369715 4.302039 1.191069 23 O 5.361285 3.375764 4.223613 2.595518 3.175439 16 17 18 19 20 16 C 0.000000 17 C 1.533266 0.000000 18 C 2.340588 1.512845 0.000000 19 O 2.362687 2.362620 1.317787 0.000000 20 H 1.079312 2.131458 3.174413 3.164854 0.000000 21 H 2.131436 1.079317 2.343806 3.164761 2.203235 22 O 2.445066 3.516378 3.175460 2.135597 3.071900 23 O 3.516446 2.445099 1.191073 2.135623 4.314538 21 22 23 21 H 0.000000 22 O 4.314359 0.000000 23 O 3.072046 4.165439 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 1.338564 -1.291401 0.069864 2 6 0 1.348440 1.288144 0.066103 3 6 0 2.538796 0.778816 -0.709792 4 6 0 2.532701 -0.793529 -0.707614 5 1 0 1.356520 -2.371093 0.035848 6 1 0 1.374489 2.367556 0.028924 7 1 0 3.265154 1.455497 -1.110944 8 1 0 3.253697 -1.476959 -1.106987 9 6 0 0.937511 -0.928450 1.521560 10 1 0 -0.003794 -1.399996 1.772555 11 1 0 1.691441 -1.313273 2.194451 12 6 0 0.944828 0.932487 1.518901 13 1 0 1.701858 1.313190 2.190663 14 1 0 0.007330 1.412224 1.768608 15 6 0 -1.502328 -1.037608 -0.187696 16 6 0 -0.255774 -0.770013 -1.002093 17 6 0 -0.250070 0.763241 -1.004276 18 6 0 -1.494492 1.042547 -0.190579 19 8 0 -2.304342 0.005612 -0.116617 20 1 0 -0.016508 -1.107327 -1.999031 21 1 0 -0.008344 1.095891 -2.002192 22 8 0 -1.946440 -2.078078 0.184904 23 8 0 -1.930581 2.087327 0.179442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2622283 0.8021493 0.6401312 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 807.7218382451 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= 4.54D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000277 0.002067 0.000291 Ang= 0.24 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) = -605.468042379 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0038 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 0.042003595 0.024169257 -0.042080265 2 6 0.041825693 -0.022679826 -0.041999486 3 6 0.024787691 0.163749455 0.040510454 4 6 0.025038166 -0.163756240 0.040260649 5 1 0.008411099 0.003327903 -0.005545559 6 1 0.008824236 -0.003264074 -0.005835334 7 1 0.001980769 0.005754710 -0.006489136 8 1 0.001994832 -0.005750408 -0.006472493 9 6 -0.014953295 -0.080178372 -0.015814163 10 1 0.000142443 -0.009173133 -0.001741717 11 1 -0.002392432 -0.009177339 0.001956208 12 6 -0.015120437 0.080082430 -0.015665817 13 1 -0.002411607 0.009162053 0.001986345 14 1 0.000147941 0.009197863 -0.001781179 15 6 0.014765230 0.122112648 -0.051062517 16 6 -0.076599538 -0.037754067 0.046694948 17 6 -0.075865894 0.036246800 0.046318539 18 6 0.014965370 -0.122066376 -0.051324666 19 8 0.001394792 0.000033137 0.018584330 20 1 0.018271893 0.023191059 0.011840574 21 1 0.018432139 -0.023179616 0.011785924 22 8 -0.017852030 0.023925759 0.012922702 23 8 -0.017790656 -0.023973623 0.012951659 ------------------------------------------------------------------- Cartesian Forces: Max 0.163756240 RMS 0.044963944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.148232529 RMS 0.021639125 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 --- 0.00343 0.00362 0.00369 0.00655 0.00708 Eigenvalues --- 0.01087 0.01236 0.02182 0.02917 0.03001 Eigenvalues --- 0.03135 0.03254 0.03630 0.04066 0.04381 Eigenvalues --- 0.04742 0.04883 0.04934 0.05238 0.05595 Eigenvalues --- 0.05867 0.06237 0.06307 0.06778 0.06835 Eigenvalues --- 0.06935 0.07116 0.08713 0.09291 0.09811 Eigenvalues --- 0.10499 0.12213 0.12298 0.14530 0.15526 Eigenvalues --- 0.15935 0.15951 0.19385 0.21157 0.22984 Eigenvalues --- 0.24321 0.24341 0.25816 0.26411 0.27314 Eigenvalues --- 0.28215 0.28693 0.29922 0.30690 0.35599 Eigenvalues --- 0.35605 0.35824 0.35825 0.35874 0.35885 Eigenvalues --- 0.36016 0.36021 0.37070 0.37070 0.53998 Eigenvalues --- 0.56846 1.10322 1.103411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D60 D61 D57 D58 D59 1 0.17738 0.17685 0.17682 0.17628 0.16789 D54 D55 D56 D53 D49 1 0.16787 0.16733 0.16733 0.15838 0.13877 QST in optimization variable space. Eigenvectors 1 and 18 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00381 0.00381 -0.19879 0.04934 2 R2 0.00034 -0.00034 -0.00652 0.00362 3 R3 -0.00180 0.00180 0.00045 0.00369 4 R4 -0.38705 0.38705 0.00001 0.00655 5 R5 -0.00379 0.00379 -0.00775 0.00708 6 R6 0.00033 -0.00033 -0.00002 0.01087 7 R7 -0.00180 0.00180 -0.00002 0.01236 8 R8 -0.38972 0.38972 -0.00042 0.02182 9 R9 -0.25752 0.25752 -0.00010 0.02917 10 R10 -0.00031 0.00031 0.00130 0.03001 11 R11 -0.00032 0.00032 0.00022 0.03135 12 R12 -0.00052 0.00052 -0.00536 0.03254 13 R13 -0.00004 0.00004 -0.00693 0.03630 14 R14 -0.27850 0.27850 0.00006 0.04066 15 R15 -0.00004 0.00004 0.00000 0.04381 16 R16 -0.00052 0.00052 0.00080 0.04742 17 R17 -0.00191 0.00191 -0.00004 0.04883 18 R18 0.06975 -0.06975 0.00028 0.00343 19 R19 0.00094 -0.00094 -0.00003 0.05238 20 R20 -0.00192 0.00192 0.00796 0.05595 21 R21 -0.00089 0.00089 -0.00035 0.05867 22 R22 -0.00191 0.00191 -0.00005 0.06237 23 R23 -0.00089 0.00089 -0.00003 0.06307 24 R24 0.06975 -0.06975 -0.00061 0.06778 25 R25 0.00094 -0.00094 -0.01073 0.06835 26 A1 0.04779 -0.04779 0.00649 0.06935 27 A2 -0.15776 0.15776 0.00020 0.07116 28 A3 0.01219 -0.01219 -0.00023 0.08713 29 A4 0.04978 -0.04978 0.00017 0.09291 30 A5 0.02762 -0.02762 -0.01190 0.09811 31 A6 0.04863 -0.04863 -0.01995 0.10499 32 A7 0.04783 -0.04783 -0.00681 0.12213 33 A8 -0.15782 0.15782 0.00028 0.12298 34 A9 0.01299 -0.01299 -0.00035 0.14530 35 A10 0.04979 -0.04979 -0.01743 0.15526 36 A11 0.02491 -0.02491 -0.00001 0.15935 37 A12 0.04902 -0.04902 0.00071 0.15951 38 A13 0.04788 -0.04788 -0.00002 0.19385 39 A14 -0.00076 0.00076 0.02900 0.21157 40 A15 -0.04532 0.04532 -0.05032 0.22984 41 A16 0.04786 -0.04786 0.00112 0.24321 42 A17 -0.00076 0.00076 0.03446 0.24341 43 A18 -0.04530 0.04530 0.00000 0.25816 44 A19 -0.00120 0.00120 -0.01780 0.26411 45 A20 0.00056 -0.00056 -0.01757 0.27314 46 A21 0.04858 -0.04858 0.00002 0.28215 47 A22 0.00297 -0.00297 -0.00001 0.28693 48 A23 -0.03761 0.03761 -0.01164 0.29922 49 A24 -0.01036 0.01036 -0.00545 0.30690 50 A25 0.04859 -0.04859 -0.00277 0.35599 51 A26 0.00062 -0.00062 0.00000 0.35605 52 A27 -0.00125 0.00125 -0.00021 0.35824 53 A28 -0.01039 0.01039 -0.00015 0.35825 54 A29 -0.03759 0.03759 -0.00439 0.35874 55 A30 0.00297 -0.00297 -0.00002 0.35885 56 A31 -0.03441 0.03441 0.00157 0.36016 57 A32 -0.00126 0.00126 0.00000 0.36021 58 A33 0.05835 -0.05835 -0.00150 0.37070 59 A34 0.01773 -0.01773 -0.00017 0.37070 60 A35 0.02933 -0.02933 0.04474 0.53998 61 A36 0.04828 -0.04828 0.00003 0.56846 62 A37 0.04597 -0.04597 0.01308 1.10322 63 A38 -0.14967 0.14967 0.00014 1.10341 64 A39 0.03768 -0.03768 0.000001000.00000 65 A40 0.02662 -0.02662 0.000001000.00000 66 A41 0.01810 -0.01810 0.000001000.00000 67 A42 0.04895 -0.04895 0.000001000.00000 68 A43 0.04600 -0.04600 0.000001000.00000 69 A44 0.03768 -0.03768 0.000001000.00000 70 A45 -0.14968 0.14968 0.000001000.00000 71 A46 -0.03443 0.03443 0.000001000.00000 72 A47 -0.00126 0.00126 0.000001000.00000 73 A48 0.05835 -0.05835 0.000001000.00000 74 A49 0.09540 -0.09540 0.000001000.00000 75 D1 -0.00433 0.00433 0.000001000.00000 76 D2 0.02029 -0.02029 0.000001000.00000 77 D3 -0.02048 0.02048 0.000001000.00000 78 D4 0.00414 -0.00414 0.000001000.00000 79 D5 -0.06146 0.06146 0.000001000.00000 80 D6 -0.03684 0.03684 0.000001000.00000 81 D7 -0.00423 0.00423 0.000001000.00000 82 D8 -0.00100 0.00100 0.000001000.00000 83 D9 0.01193 -0.01193 0.000001000.00000 84 D10 -0.01838 0.01838 0.000001000.00000 85 D11 -0.01515 0.01515 0.000001000.00000 86 D12 -0.00222 0.00222 0.000001000.00000 87 D13 0.04860 -0.04860 0.000001000.00000 88 D14 0.05183 -0.05183 0.000001000.00000 89 D15 0.06476 -0.06476 0.000001000.00000 90 D16 0.00065 -0.00065 0.000001000.00000 91 D17 0.07205 -0.07205 0.000001000.00000 92 D18 0.14415 -0.14415 0.000001000.00000 93 D19 -0.06941 0.06941 0.000001000.00000 94 D20 0.00198 -0.00198 0.000001000.00000 95 D21 0.07408 -0.07408 0.000001000.00000 96 D22 -0.15215 0.15215 0.000001000.00000 97 D23 -0.08076 0.08076 0.000001000.00000 98 D24 -0.00865 0.00865 0.000001000.00000 99 D25 0.00442 -0.00442 0.000001000.00000 100 D26 -0.02022 0.02022 0.000001000.00000 101 D27 0.02057 -0.02057 0.000001000.00000 102 D28 -0.00407 0.00407 0.000001000.00000 103 D29 0.05889 -0.05889 0.000001000.00000 104 D30 0.03425 -0.03425 0.000001000.00000 105 D31 -0.01201 0.01201 0.000001000.00000 106 D32 0.00092 -0.00092 0.000001000.00000 107 D33 0.00415 -0.00415 0.000001000.00000 108 D34 0.00210 -0.00210 0.000001000.00000 109 D35 0.01503 -0.01503 0.000001000.00000 110 D36 0.01827 -0.01827 0.000001000.00000 111 D37 -0.06215 0.06215 0.000001000.00000 112 D38 -0.04921 0.04921 0.000001000.00000 113 D39 -0.04598 0.04598 0.000001000.00000 114 D40 -0.07147 0.07147 0.000001000.00000 115 D41 -0.00086 0.00086 0.000001000.00000 116 D42 -0.14320 0.14320 0.000001000.00000 117 D43 -0.00199 0.00199 0.000001000.00000 118 D44 0.06863 -0.06863 0.000001000.00000 119 D45 -0.07371 0.07371 0.000001000.00000 120 D46 0.08038 -0.08038 0.000001000.00000 121 D47 0.15100 -0.15100 0.000001000.00000 122 D48 0.00865 -0.00865 0.000001000.00000 123 D49 -0.00007 0.00007 0.000001000.00000 124 D50 -0.03008 0.03008 0.000001000.00000 125 D51 0.02997 -0.02997 0.000001000.00000 126 D52 -0.00004 0.00004 0.000001000.00000 127 D53 0.00007 -0.00007 0.000001000.00000 128 D54 -0.02214 0.02214 0.000001000.00000 129 D55 0.01169 -0.01169 0.000001000.00000 130 D56 -0.01160 0.01160 0.000001000.00000 131 D57 -0.03380 0.03380 0.000001000.00000 132 D58 0.00002 -0.00002 0.000001000.00000 133 D59 0.02222 -0.02222 0.000001000.00000 134 D60 0.00002 -0.00002 0.000001000.00000 135 D61 0.03384 -0.03384 0.000001000.00000 136 D62 -0.06878 0.06878 0.000001000.00000 137 D63 -0.12665 0.12665 0.000001000.00000 138 D64 -0.12016 0.12016 0.000001000.00000 139 D65 0.05322 -0.05322 0.000001000.00000 140 D66 -0.00465 0.00465 0.000001000.00000 141 D67 0.00183 -0.00183 0.000001000.00000 142 D68 0.19203 -0.19203 0.000001000.00000 143 D69 0.09335 -0.09335 0.000001000.00000 144 D70 0.00003 -0.00003 0.000001000.00000 145 D71 -0.04536 0.04536 0.000001000.00000 146 D72 0.08297 -0.08297 0.000001000.00000 147 D73 0.04542 -0.04542 0.000001000.00000 148 D74 0.00003 -0.00003 0.000001000.00000 149 D75 0.12835 -0.12835 0.000001000.00000 150 D76 -0.08292 0.08292 0.000001000.00000 151 D77 -0.12831 0.12831 0.000001000.00000 152 D78 0.00002 -0.00002 0.000001000.00000 153 D79 0.07156 -0.07156 0.000001000.00000 154 D80 -0.05054 0.05054 0.000001000.00000 155 D81 0.12661 -0.12661 0.000001000.00000 156 D82 0.00452 -0.00452 0.000001000.00000 157 D83 0.12014 -0.12014 0.000001000.00000 158 D84 -0.00196 0.00196 0.000001000.00000 159 D85 -0.19201 0.19201 0.000001000.00000 160 D86 -0.09324 0.09324 0.000001000.00000 RFO step: Lambda0=2.249822866D-01 Lambda=-3.51650216D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.02861166 RMS(Int)= 0.00093409 Iteration 2 RMS(Cart)= 0.00095636 RMS(Int)= 0.00042901 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00042901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85237 -0.03221 0.00000 -0.01930 -0.01945 2.83292 R2 2.04162 0.00335 0.00000 0.00172 0.00172 2.04333 R3 2.92755 -0.01378 0.00000 -0.00795 -0.00806 2.91949 R4 3.76186 -0.06806 0.00000 0.15832 0.15856 3.92042 R5 2.85241 -0.03219 0.00000 -0.01928 -0.01943 2.83297 R6 2.04160 0.00330 0.00000 0.00170 0.00170 2.04329 R7 2.92756 -0.01373 0.00000 -0.00790 -0.00800 2.91956 R8 3.76832 -0.06829 0.00000 0.15985 0.16008 3.92840 R9 2.97133 -0.14823 0.00000 0.04113 0.04064 3.01197 R10 2.02334 -0.00231 0.00000 -0.00094 -0.00094 2.02240 R11 2.02334 -0.00233 0.00000 -0.00095 -0.00095 2.02239 R12 2.04528 -0.00439 0.00000 -0.00210 -0.00210 2.04319 R13 2.04342 -0.00035 0.00000 -0.00016 -0.00016 2.04326 R14 3.51669 -0.07841 0.00000 0.07605 0.07556 3.59225 R15 2.04343 -0.00033 0.00000 -0.00015 -0.00015 2.04328 R16 2.04528 -0.00440 0.00000 -0.00210 -0.00210 2.04318 R17 2.85889 -0.00898 0.00000 -0.00515 -0.00511 2.85378 R18 2.49027 0.07486 0.00000 -0.00755 -0.00775 2.48253 R19 2.25079 0.01892 0.00000 0.00278 0.00278 2.25357 R20 2.89745 0.02434 0.00000 0.01307 0.01429 2.91175 R21 2.03960 -0.00708 0.00000 -0.00321 -0.00321 2.03640 R22 2.85886 -0.00907 0.00000 -0.00523 -0.00519 2.85367 R23 2.03961 -0.00706 0.00000 -0.00320 -0.00320 2.03641 R24 2.49026 0.07479 0.00000 -0.00757 -0.00777 2.48248 R25 2.25080 0.01896 0.00000 0.00278 0.00278 2.25358 A1 1.87577 0.01205 0.00000 -0.01373 -0.01430 1.86147 A2 2.22711 -0.02813 0.00000 0.06886 0.06932 2.29643 A3 1.84404 0.00145 0.00000 -0.00965 -0.01017 1.83386 A4 1.84205 0.01044 0.00000 -0.01559 -0.01641 1.82564 A5 1.83185 -0.00848 0.00000 -0.02770 -0.02769 1.80416 A6 1.80894 0.01406 0.00000 -0.01922 -0.01989 1.78905 A7 1.87594 0.01214 0.00000 -0.01360 -0.01417 1.86177 A8 2.22690 -0.02822 0.00000 0.06872 0.06917 2.29608 A9 1.84152 0.00153 0.00000 -0.00999 -0.01049 1.83103 A10 1.84204 0.01049 0.00000 -0.01548 -0.01630 1.82574 A11 1.83781 -0.00887 0.00000 -0.02662 -0.02660 1.81121 A12 1.80708 0.01411 0.00000 -0.01942 -0.02005 1.78703 A13 1.91098 0.01892 0.00000 -0.01375 -0.01432 1.89666 A14 2.11101 -0.00342 0.00000 -0.00044 -0.00016 2.11085 A15 2.25898 -0.01521 0.00000 0.01400 0.01429 2.27327 A16 1.91094 0.01888 0.00000 -0.01380 -0.01436 1.89658 A17 2.11101 -0.00342 0.00000 -0.00042 -0.00015 2.11087 A18 2.25902 -0.01517 0.00000 0.01403 0.01433 2.27335 A19 1.91813 0.00073 0.00000 0.00009 0.00036 1.91848 A20 1.89573 0.00270 0.00000 0.00198 0.00203 1.89776 A21 1.80485 0.00291 0.00000 -0.02078 -0.02128 1.78357 A22 1.88286 0.00407 0.00000 0.00693 0.00680 1.88966 A23 2.02576 -0.00191 0.00000 0.01248 0.01218 2.03794 A24 1.93267 -0.00826 0.00000 -0.00205 -0.00163 1.93104 A25 1.80486 0.00296 0.00000 -0.02072 -0.02121 1.78366 A26 1.89585 0.00273 0.00000 0.00202 0.00206 1.89791 A27 1.91800 0.00066 0.00000 0.00000 0.00027 1.91827 A28 1.93256 -0.00831 0.00000 -0.00212 -0.00169 1.93087 A29 2.02585 -0.00189 0.00000 0.01251 0.01220 2.03806 A30 1.88287 0.00409 0.00000 0.00696 0.00683 1.88970 A31 1.97195 -0.04052 0.00000 -0.01186 -0.01325 1.95870 A32 2.25254 -0.00002 0.00000 0.00483 0.00541 2.25795 A33 2.03504 0.04394 0.00000 0.00195 0.00251 2.03754 A34 1.90045 -0.00547 0.00000 -0.01385 -0.01395 1.88650 A35 1.83351 -0.00750 0.00000 -0.02010 -0.01987 1.81363 A36 1.81109 0.00878 0.00000 -0.02958 -0.03012 1.78096 A37 1.75251 0.02640 0.00000 -0.00986 -0.01080 1.74170 A38 2.24543 -0.02066 0.00000 0.07245 0.07291 2.31834 A39 1.88639 -0.00059 0.00000 -0.01403 -0.01491 1.87149 A40 1.83946 -0.00808 0.00000 -0.01910 -0.01887 1.82059 A41 1.89872 -0.00555 0.00000 -0.01411 -0.01418 1.88454 A42 1.80866 0.00895 0.00000 -0.02992 -0.03043 1.77823 A43 1.75259 0.02661 0.00000 -0.00972 -0.01066 1.74193 A44 1.88636 -0.00053 0.00000 -0.01387 -0.01474 1.87162 A45 2.24544 -0.02073 0.00000 0.07241 0.07286 2.31830 A46 1.97189 -0.04063 0.00000 -0.01195 -0.01334 1.95855 A47 2.25262 0.00006 0.00000 0.00491 0.00549 2.25811 A48 2.03508 0.04398 0.00000 0.00201 0.00257 2.03765 A49 1.81922 0.03402 0.00000 -0.02087 -0.02320 1.79602 D1 3.12445 -0.00423 0.00000 -0.00710 -0.00724 3.11720 D2 -0.08213 -0.00051 0.00000 -0.00935 -0.00931 -0.09145 D3 -0.94815 -0.00040 0.00000 0.01821 0.01804 -0.93011 D4 2.12845 0.00331 0.00000 0.01597 0.01597 2.14442 D5 1.17546 -0.00042 0.00000 0.03444 0.03406 1.20953 D6 -2.03112 0.00329 0.00000 0.03220 0.03199 -1.99913 D7 3.07968 -0.00740 0.00000 -0.01440 -0.01445 3.06522 D8 -1.14738 -0.00048 0.00000 -0.00481 -0.00482 -1.15220 D9 0.90633 -0.00727 0.00000 -0.01679 -0.01640 0.88993 D10 -0.97967 -0.00251 0.00000 0.01025 0.01020 -0.96948 D11 1.07645 0.00440 0.00000 0.01983 0.01983 1.09628 D12 3.13016 -0.00239 0.00000 0.00786 0.00825 3.13842 D13 0.94143 -0.00266 0.00000 -0.03319 -0.03274 0.90870 D14 2.99756 0.00426 0.00000 -0.02361 -0.02310 2.97446 D15 -1.23191 -0.00254 0.00000 -0.03558 -0.03468 -1.26660 D16 -2.98662 -0.00581 0.00000 -0.00344 -0.00318 -2.98981 D17 -1.12182 0.01849 0.00000 -0.02868 -0.02874 -1.15056 D18 0.85702 0.01847 0.00000 -0.06367 -0.06332 0.79370 D19 1.31681 -0.01630 0.00000 0.02755 0.02773 1.34454 D20 -3.10157 0.00799 0.00000 0.00232 0.00217 -3.09939 D21 -1.12273 0.00798 0.00000 -0.03268 -0.03241 -1.15513 D22 -0.61181 -0.02998 0.00000 0.06181 0.06180 -0.55001 D23 1.25299 -0.00568 0.00000 0.03657 0.03624 1.28923 D24 -3.05136 -0.00570 0.00000 0.00157 0.00166 -3.04969 D25 -3.12416 0.00435 0.00000 0.00740 0.00754 -3.11661 D26 0.08243 0.00060 0.00000 0.00964 0.00961 0.09204 D27 0.94847 0.00044 0.00000 -0.01812 -0.01796 0.93051 D28 -2.12813 -0.00331 0.00000 -0.01588 -0.01589 -2.14402 D29 -1.16950 0.00018 0.00000 -0.03304 -0.03264 -1.20213 D30 2.03709 -0.00357 0.00000 -0.03080 -0.03057 2.00652 D31 -0.90666 0.00726 0.00000 0.01670 0.01633 -0.89033 D32 1.14699 0.00045 0.00000 0.00470 0.00472 1.15171 D33 -3.08006 0.00737 0.00000 0.01429 0.01435 -3.06571 D34 -3.13054 0.00227 0.00000 -0.00815 -0.00855 -3.13909 D35 -1.07689 -0.00453 0.00000 -0.02015 -0.02015 -1.09704 D36 0.97924 0.00239 0.00000 -0.01056 -0.01052 0.96873 D37 1.22572 0.00278 0.00000 0.03417 0.03326 1.25898 D38 -3.00382 -0.00402 0.00000 0.02217 0.02165 -2.98216 D39 -0.94768 0.00290 0.00000 0.03176 0.03129 -0.91640 D40 1.12001 -0.01852 0.00000 0.02823 0.02830 1.14830 D41 2.98685 0.00573 0.00000 0.00336 0.00310 2.98995 D42 -0.86010 -0.01846 0.00000 0.06302 0.06270 -0.79740 D43 3.10140 -0.00804 0.00000 -0.00241 -0.00227 3.09913 D44 -1.31494 0.01622 0.00000 -0.02727 -0.02746 -1.34240 D45 1.12129 -0.00797 0.00000 0.03239 0.03214 1.15343 D46 -1.25174 0.00568 0.00000 -0.03640 -0.03610 -1.28784 D47 0.61511 0.02993 0.00000 -0.06127 -0.06130 0.55381 D48 3.05134 0.00575 0.00000 -0.00161 -0.00170 3.04964 D49 -0.00016 -0.00006 0.00000 -0.00008 -0.00008 -0.00023 D50 -3.06958 -0.00494 0.00000 0.00327 0.00313 -3.06645 D51 3.06926 0.00486 0.00000 -0.00342 -0.00327 3.06599 D52 -0.00016 -0.00002 0.00000 -0.00007 -0.00007 -0.00023 D53 0.00018 0.00004 0.00000 0.00007 0.00006 0.00024 D54 -2.02762 -0.00098 0.00000 0.00985 0.00966 -2.01795 D55 2.10165 0.00189 0.00000 -0.00754 -0.00786 2.09379 D56 -2.10138 -0.00185 0.00000 0.00762 0.00794 -2.09344 D57 2.15401 -0.00287 0.00000 0.01740 0.01754 2.17155 D58 0.00009 -0.00001 0.00000 0.00002 0.00002 0.00011 D59 2.02788 0.00101 0.00000 -0.00976 -0.00958 2.01830 D60 0.00009 0.00000 0.00000 0.00002 0.00002 0.00010 D61 -2.15384 0.00286 0.00000 -0.01736 -0.01750 -2.17134 D62 2.23848 -0.01022 0.00000 0.03256 0.03263 2.27110 D63 0.31871 -0.01157 0.00000 0.06344 0.06318 0.38189 D64 -1.83573 -0.02374 0.00000 0.04068 0.04051 -1.79521 D65 -1.14626 0.01205 0.00000 0.00676 0.00695 -1.13931 D66 -3.06603 0.01070 0.00000 0.03764 0.03750 -3.02853 D67 1.06272 -0.00147 0.00000 0.01488 0.01483 1.07756 D68 -0.52587 0.01037 0.00000 -0.10500 -0.10462 -0.63049 D69 2.82634 -0.00412 0.00000 -0.08339 -0.08325 2.74309 D70 0.00012 0.00004 0.00000 0.00006 0.00006 0.00018 D71 -1.97161 -0.00141 0.00000 0.02506 0.02486 -1.94675 D72 1.92526 0.00630 0.00000 -0.04811 -0.04782 1.87744 D73 1.97181 0.00154 0.00000 -0.02488 -0.02467 1.94713 D74 0.00008 0.00008 0.00000 0.00013 0.00013 0.00021 D75 -2.38624 0.00779 0.00000 -0.07305 -0.07255 -2.45879 D76 -1.92510 -0.00627 0.00000 0.04815 0.04786 -1.87725 D77 2.38636 -0.00772 0.00000 0.07315 0.07266 2.45901 D78 0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00002 D79 -2.24468 0.01066 0.00000 -0.03385 -0.03392 -2.27860 D80 1.13973 -0.01172 0.00000 -0.00826 -0.00846 1.13128 D81 -0.31885 0.01142 0.00000 -0.06367 -0.06341 -0.38227 D82 3.06556 -0.01096 0.00000 -0.03808 -0.03795 3.02761 D83 1.83563 0.02386 0.00000 -0.04054 -0.04034 1.79529 D84 -1.06314 0.00148 0.00000 -0.01495 -0.01488 -1.07802 D85 0.52592 -0.01034 0.00000 0.10506 0.10468 0.63060 D86 -2.82601 0.00426 0.00000 0.08365 0.08351 -2.74250 Item Value Threshold Converged? Maximum Force 0.148233 0.000450 NO RMS Force 0.021639 0.000300 NO Maximum Displacement 0.107760 0.001800 NO RMS Displacement 0.028601 0.001200 NO Predicted change in Energy= 5.784681D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998244 1.277677 -0.074327 2 6 0 -0.997101 -1.275896 -0.075183 3 6 0 -2.122064 -0.796197 -0.942237 4 6 0 -2.122658 0.797669 -0.941871 5 1 0 -1.013187 2.358009 -0.117199 6 1 0 -1.010692 -2.356192 -0.118888 7 1 0 -2.804424 -1.487821 -1.390999 8 1 0 -2.805382 1.489047 -1.390445 9 6 0 -0.619844 0.951109 1.387511 10 1 0 0.310480 1.438229 1.644845 11 1 0 -1.393554 1.331816 2.039837 12 6 0 -0.619259 -0.949829 1.386949 13 1 0 -1.392857 -1.331235 2.039018 14 1 0 0.311280 -1.436637 1.644078 15 6 0 1.909788 1.037773 -0.200024 16 6 0 0.730591 0.780397 -1.107672 17 6 0 0.731685 -0.760431 -1.108182 18 6 0 1.910966 -1.017065 -0.200529 19 8 0 2.727075 0.010793 -0.143859 20 1 0 0.493582 1.099729 -2.109226 21 1 0 0.495154 -1.079572 -2.109918 22 8 0 2.312937 2.069236 0.242356 23 8 0 2.314942 -2.048201 0.241878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.553573 0.000000 3 C 2.513402 1.499145 0.000000 4 C 1.499115 2.513503 1.593866 0.000000 5 H 1.081286 3.634183 3.443735 2.084627 0.000000 6 H 3.634163 1.081265 2.084859 3.443923 4.714201 7 H 3.555825 2.245595 1.070208 2.426930 4.429617 8 H 2.245572 3.555939 2.426964 1.070203 2.363941 9 C 1.544928 2.690975 3.276807 2.776331 2.097198 10 H 2.166584 3.469112 4.195583 3.608542 2.388072 11 H 2.151486 3.380923 3.735228 3.115684 2.418792 12 C 2.690862 1.544964 2.776173 3.276792 3.655055 13 H 3.380587 2.151634 3.115427 3.735042 4.289981 14 H 3.469188 2.166462 3.608372 4.195630 4.388125 15 C 2.920617 3.717345 4.491120 4.107141 3.208375 16 C 2.074598 2.877377 3.263535 2.858114 2.551599 17 C 2.866251 2.078820 2.858794 3.256165 3.708274 18 C 3.707461 2.922253 4.106610 4.484748 4.466401 19 O 3.935458 3.940784 4.980240 4.977540 4.415846 20 H 2.529431 3.464544 3.434822 2.880740 2.796747 21 H 3.454053 2.530912 2.879863 3.426558 4.250057 22 O 3.419177 4.716683 5.411396 4.763799 3.357942 23 O 4.705172 3.415643 4.759902 5.403011 5.533540 6 7 8 9 10 6 H 0.000000 7 H 2.364277 0.000000 8 H 4.429857 2.976868 0.000000 9 C 3.655166 4.294285 3.575331 0.000000 10 H 4.387924 5.242207 4.350191 1.081207 0.000000 11 H 4.290463 4.659564 3.712790 1.081246 1.752447 12 C 2.097289 3.575105 4.294318 1.900938 2.575605 13 H 2.419327 3.712418 4.659445 2.496218 3.275158 14 H 2.387727 4.349933 5.242284 2.575684 2.874866 15 C 4.478256 5.479128 4.884013 2.987778 2.474206 16 C 3.721283 4.209682 3.617354 2.842315 2.861047 17 C 2.561451 3.621208 4.201271 3.314285 3.548335 18 C 3.214967 4.886075 5.471786 3.577790 3.463442 19 O 4.424267 5.865039 5.860657 3.798836 3.328208 20 H 4.262355 4.253011 3.398732 3.672734 3.773746 21 H 2.803842 3.401577 4.243699 4.195103 4.524563 22 O 5.546298 6.442662 5.403689 3.341077 2.524873 23 O 3.359293 5.402612 6.433842 4.349863 4.259270 11 12 13 14 15 11 H 0.000000 12 C 2.496337 0.000000 13 H 2.663051 1.081258 0.000000 14 H 3.275273 1.081202 1.752475 0.000000 15 C 4.001938 3.586798 4.640364 3.475435 0.000000 16 C 3.837039 3.322486 4.343925 3.558538 1.510157 17 C 4.336376 2.843694 3.839839 2.865123 2.333713 18 C 4.632098 2.987749 4.003689 2.477421 2.054838 19 O 4.846980 3.803172 4.851787 3.335842 1.313697 20 H 4.563975 4.202659 5.164897 4.533617 2.377926 21 H 5.157758 3.672441 4.565258 3.775419 3.183086 22 O 4.184830 4.361493 5.340797 4.273477 1.192537 23 O 5.330114 3.335737 4.182288 2.520881 3.143670 16 17 18 19 20 16 C 0.000000 17 C 1.540829 0.000000 18 C 2.333894 1.510098 0.000000 19 O 2.346738 2.346548 1.313673 0.000000 20 H 1.077616 2.125789 3.183224 3.168114 0.000000 21 H 2.125891 1.077624 2.377855 3.167926 2.179301 22 O 2.446937 3.511599 3.143721 2.134915 3.127289 23 O 3.511755 2.446980 1.192545 2.134971 4.330647 21 22 23 21 H 0.000000 22 O 4.330418 0.000000 23 O 3.127429 4.117438 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 1.380999 -1.278712 0.091670 2 6 0 1.392896 1.274829 0.086705 3 6 0 2.560328 0.787907 -0.717935 4 6 0 2.552791 -0.805939 -0.715011 5 1 0 1.392725 -2.359183 0.051376 6 1 0 1.414309 2.354960 0.042079 7 1 0 3.269304 1.475280 -1.130509 8 1 0 3.255086 -1.501550 -1.125183 9 6 0 0.926335 -0.947544 1.530563 10 1 0 -0.018928 -1.429532 1.738347 11 1 0 1.661963 -1.330899 2.224093 12 6 0 0.935452 0.953369 1.526956 13 1 0 1.674861 1.332116 2.219014 14 1 0 -0.005059 1.445296 1.732979 15 6 0 -1.514834 -1.024518 -0.190363 16 6 0 -0.287317 -0.774722 -1.033796 17 6 0 -0.280543 0.766090 -1.036807 18 6 0 -1.505528 1.030295 -0.194190 19 8 0 -2.328722 0.006635 -0.179790 20 1 0 0.001489 -1.097092 -2.020672 21 1 0 0.011045 1.082184 -2.024903 22 8 0 -1.946393 -2.053131 0.231367 23 8 0 -1.927420 2.064257 0.224252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2596192 0.7876619 0.6361663 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 804.5483237446 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= 4.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000287 0.000393 0.000272 Ang= 0.06 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) = -605.410881615 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0039 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 0.033463430 0.037990511 -0.044772121 2 6 0.033245695 -0.036429745 -0.044665311 3 6 0.028148685 0.163750198 0.047392012 4 6 0.028285670 -0.163766490 0.047179539 5 1 0.008484005 0.003743456 -0.005630640 6 1 0.008901223 -0.003684390 -0.005925313 7 1 0.002677099 0.005721631 -0.007765385 8 1 0.002681937 -0.005722140 -0.007739757 9 6 -0.015477600 -0.087299292 -0.016049755 10 1 0.000077379 -0.009442039 -0.001268977 11 1 -0.002451729 -0.009526610 0.001972350 12 6 -0.015604549 0.087166912 -0.015925745 13 1 -0.002464277 0.009507075 0.001995895 14 1 0.000102584 0.009478584 -0.001317301 15 6 0.014058647 0.137810565 -0.056084202 16 6 -0.075245762 -0.058377677 0.045538673 17 6 -0.074468458 0.056800536 0.045130826 18 6 0.014194310 -0.137758695 -0.056330496 19 8 0.011156294 0.000053899 0.021298809 20 1 0.019558989 0.027762994 0.011992810 21 1 0.019714408 -0.027739455 0.011944913 22 8 -0.019549117 0.021166062 0.014501648 23 8 -0.019488861 -0.021205888 0.014527529 ------------------------------------------------------------------- Cartesian Forces: Max 0.163766490 RMS 0.047796652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.145428246 RMS 0.022059976 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 --- 0.00248 0.00345 0.00368 0.00671 0.00688 Eigenvalues --- 0.01102 0.01245 0.02204 0.02816 0.02838 Eigenvalues --- 0.03035 0.03100 0.03484 0.03916 0.04126 Eigenvalues --- 0.04604 0.04984 0.05234 0.05349 0.05708 Eigenvalues --- 0.05866 0.06163 0.06477 0.06689 0.06692 Eigenvalues --- 0.07038 0.07187 0.08783 0.09443 0.09872 Eigenvalues --- 0.10816 0.12059 0.12205 0.14294 0.15906 Eigenvalues --- 0.15924 0.16109 0.19433 0.20529 0.22656 Eigenvalues --- 0.24015 0.24146 0.25843 0.26238 0.27237 Eigenvalues --- 0.28217 0.28484 0.29683 0.30693 0.35598 Eigenvalues --- 0.35605 0.35824 0.35825 0.35871 0.35885 Eigenvalues --- 0.36015 0.36021 0.37070 0.37070 0.53533 Eigenvalues --- 0.56265 1.10316 1.103411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D50 D4 D51 D28 D6 1 0.32125 -0.31843 -0.31838 0.31443 -0.29257 D30 D2 D26 D82 D80 1 0.28860 -0.26868 0.26476 0.19054 0.18903 QST in optimization variable space. Eigenvectors 1 and 18 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.02123 0.02123 -0.22498 0.05234 2 R2 0.00188 -0.00188 -0.00004 0.00345 3 R3 -0.00923 0.00923 0.00002 0.00368 4 R4 -0.38997 0.38997 0.00002 0.00671 5 R5 -0.02119 0.02119 -0.00461 0.00688 6 R6 0.00185 -0.00185 -0.00001 0.01102 7 R7 -0.00918 0.00918 -0.00002 0.01245 8 R8 -0.39223 0.39223 -0.00088 0.02204 9 R9 -0.31412 0.31412 -0.00580 0.02816 10 R10 -0.00132 0.00132 0.00161 0.02838 11 R11 -0.00133 0.00133 0.00014 0.03035 12 R12 -0.00253 0.00253 -0.00570 0.03100 13 R13 -0.00020 0.00020 0.00147 0.03484 14 R14 -0.30958 0.30958 0.00004 0.03916 15 R15 -0.00019 0.00019 0.00001 0.04126 16 R16 -0.00254 0.00254 0.00159 0.04604 17 R17 -0.00753 0.00753 0.00001 0.04984 18 R18 0.08794 -0.08794 -0.00577 0.00248 19 R19 0.00392 -0.00392 -0.00002 0.05349 20 R20 0.00496 -0.00496 -0.00441 0.05708 21 R21 -0.00410 0.00410 0.00244 0.05866 22 R22 -0.00759 0.00759 -0.00010 0.06163 23 R23 -0.00409 0.00409 -0.00004 0.06477 24 R24 0.08793 -0.08793 -0.00469 0.06689 25 R25 0.00393 -0.00393 -0.00017 0.06692 26 A1 0.05290 -0.05290 0.00018 0.07038 27 A2 -0.15396 0.15396 -0.00610 0.07187 28 A3 0.01042 -0.01042 -0.00022 0.08783 29 A4 0.05534 -0.05534 0.00401 0.09443 30 A5 0.01262 -0.01262 -0.00139 0.09872 31 A6 0.05201 -0.05201 -0.01534 0.10816 32 A7 0.05310 -0.05310 0.01256 0.12059 33 A8 -0.15419 0.15419 0.00047 0.12205 34 A9 0.01109 -0.01109 -0.00022 0.14294 35 A10 0.05543 -0.05543 0.00710 0.15906 36 A11 0.00988 -0.00988 -0.00002 0.15924 37 A12 0.05220 -0.05220 -0.01033 0.16109 38 A13 0.05403 -0.05403 -0.00009 0.19433 39 A14 -0.00187 0.00187 0.03471 0.20529 40 A15 -0.04987 0.04987 -0.03714 0.22656 41 A16 0.05395 -0.05395 0.02751 0.24015 42 A17 -0.00186 0.00186 0.00028 0.24146 43 A18 -0.04981 0.04981 0.00000 0.25843 44 A19 -0.00252 0.00252 -0.01626 0.26238 45 A20 0.00235 -0.00235 -0.01153 0.27237 46 A21 0.04826 -0.04826 0.00001 0.28217 47 A22 0.01122 -0.01122 -0.00002 0.28484 48 A23 -0.03889 0.03889 -0.01053 0.29683 49 A24 -0.01713 0.01713 -0.00403 0.30693 50 A25 0.04831 -0.04831 -0.00247 0.35598 51 A26 0.00248 -0.00248 0.00000 0.35605 52 A27 -0.00268 0.00268 -0.00024 0.35824 53 A28 -0.01723 0.01723 -0.00011 0.35825 54 A29 -0.03882 0.03882 -0.00379 0.35871 55 A30 0.01124 -0.01124 -0.00002 0.35885 56 A31 -0.05361 0.05361 0.00157 0.36015 57 A32 0.00077 -0.00077 0.00001 0.36021 58 A33 0.08086 -0.08086 -0.00119 0.37070 59 A34 0.01277 -0.01277 -0.00010 0.37070 60 A35 0.02081 -0.02081 0.04487 0.53533 61 A36 0.04199 -0.04199 0.00003 0.56265 62 A37 0.05574 -0.05574 0.01125 1.10316 63 A38 -0.13883 0.13883 0.00009 1.10341 64 A39 0.03867 -0.03867 0.000001000.00000 65 A40 0.01804 -0.01804 0.000001000.00000 66 A41 0.01292 -0.01292 0.000001000.00000 67 A42 0.04246 -0.04246 0.000001000.00000 68 A43 0.05589 -0.05589 0.000001000.00000 69 A44 0.03878 -0.03878 0.000001000.00000 70 A45 -0.13887 0.13887 0.000001000.00000 71 A46 -0.05371 0.05371 0.000001000.00000 72 A47 0.00084 -0.00084 0.000001000.00000 73 A48 0.08091 -0.08091 0.000001000.00000 74 A49 0.11555 -0.11555 0.000001000.00000 75 D1 -0.01163 0.01163 0.000001000.00000 76 D2 0.01832 -0.01832 0.000001000.00000 77 D3 -0.01028 0.01028 0.000001000.00000 78 D4 0.01967 -0.01967 0.000001000.00000 79 D5 -0.05062 0.05062 0.000001000.00000 80 D6 -0.02067 0.02067 0.000001000.00000 81 D7 -0.01894 0.01894 0.000001000.00000 82 D8 -0.00540 0.00540 0.000001000.00000 83 D9 -0.00018 0.00018 0.000001000.00000 84 D10 -0.01587 0.01587 0.000001000.00000 85 D11 -0.00233 0.00233 0.000001000.00000 86 D12 0.00289 -0.00289 0.000001000.00000 87 D13 0.03309 -0.03309 0.000001000.00000 88 D14 0.04663 -0.04663 0.000001000.00000 89 D15 0.05185 -0.05185 0.000001000.00000 90 D16 -0.00250 0.00250 0.000001000.00000 91 D17 0.07213 -0.07213 0.000001000.00000 92 D18 0.13540 -0.13540 0.000001000.00000 93 D19 -0.06918 0.06918 0.000001000.00000 94 D20 0.00546 -0.00546 0.000001000.00000 95 D21 0.06872 -0.06872 0.000001000.00000 96 D22 -0.14951 0.14951 0.000001000.00000 97 D23 -0.07488 0.07488 0.000001000.00000 98 D24 -0.01161 0.01161 0.000001000.00000 99 D25 0.01203 -0.01203 0.000001000.00000 100 D26 -0.01795 0.01795 0.000001000.00000 101 D27 0.01056 -0.01056 0.000001000.00000 102 D28 -0.01943 0.01943 0.000001000.00000 103 D29 0.04833 -0.04833 0.000001000.00000 104 D30 0.01835 -0.01835 0.000001000.00000 105 D31 -0.00007 0.00007 0.000001000.00000 106 D32 0.00512 -0.00512 0.000001000.00000 107 D33 0.01866 -0.01866 0.000001000.00000 108 D34 -0.00332 0.00332 0.000001000.00000 109 D35 0.00187 -0.00187 0.000001000.00000 110 D36 0.01542 -0.01542 0.000001000.00000 111 D37 -0.04953 0.04953 0.000001000.00000 112 D38 -0.04434 0.04434 0.000001000.00000 113 D39 -0.03080 0.03080 0.000001000.00000 114 D40 -0.07182 0.07182 0.000001000.00000 115 D41 0.00214 -0.00214 0.000001000.00000 116 D42 -0.13484 0.13484 0.000001000.00000 117 D43 -0.00555 0.00555 0.000001000.00000 118 D44 0.06841 -0.06841 0.000001000.00000 119 D45 -0.06857 0.06857 0.000001000.00000 120 D46 0.07461 -0.07461 0.000001000.00000 121 D47 0.14857 -0.14857 0.000001000.00000 122 D48 0.01159 -0.01159 0.000001000.00000 123 D49 -0.00018 0.00018 0.000001000.00000 124 D50 -0.03696 0.03696 0.000001000.00000 125 D51 0.03664 -0.03664 0.000001000.00000 126 D52 -0.00014 0.00014 0.000001000.00000 127 D53 0.00017 -0.00017 0.000001000.00000 128 D54 -0.02061 0.02061 0.000001000.00000 129 D55 0.01001 -0.01001 0.000001000.00000 130 D56 -0.00979 0.00979 0.000001000.00000 131 D57 -0.03058 0.03058 0.000001000.00000 132 D58 0.00005 -0.00005 0.000001000.00000 133 D59 0.02083 -0.02083 0.000001000.00000 134 D60 0.00005 -0.00005 0.000001000.00000 135 D61 0.03068 -0.03068 0.000001000.00000 136 D62 -0.06296 0.06296 0.000001000.00000 137 D63 -0.11171 0.11171 0.000001000.00000 138 D64 -0.12505 0.12505 0.000001000.00000 139 D65 0.07530 -0.07530 0.000001000.00000 140 D66 0.02655 -0.02655 0.000001000.00000 141 D67 0.01321 -0.01321 0.000001000.00000 142 D68 0.15686 -0.15686 0.000001000.00000 143 D69 0.04778 -0.04778 0.000001000.00000 144 D70 0.00011 -0.00011 0.000001000.00000 145 D71 -0.03805 0.03805 0.000001000.00000 146 D72 0.06871 -0.06871 0.000001000.00000 147 D73 0.03830 -0.03830 0.000001000.00000 148 D74 0.00014 -0.00014 0.000001000.00000 149 D75 0.10690 -0.10690 0.000001000.00000 150 D76 -0.06860 0.06860 0.000001000.00000 151 D77 -0.10676 0.10676 0.000001000.00000 152 D78 0.00000 0.00000 0.000001000.00000 153 D79 0.06562 -0.06562 0.000001000.00000 154 D80 -0.07299 0.07299 0.000001000.00000 155 D81 0.11148 -0.11148 0.000001000.00000 156 D82 -0.02713 0.02713 0.000001000.00000 157 D83 0.12507 -0.12507 0.000001000.00000 158 D84 -0.01354 0.01354 0.000001000.00000 159 D85 -0.15679 0.15679 0.000001000.00000 160 D86 -0.04738 0.04738 0.000001000.00000 RFO step: Lambda0=2.526708261D-01 Lambda=-2.67728336D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.316 Iteration 1 RMS(Cart)= 0.02667588 RMS(Int)= 0.00053882 Iteration 2 RMS(Cart)= 0.00054553 RMS(Int)= 0.00025225 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00025225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83292 -0.03835 0.00000 -0.01484 -0.01496 2.81796 R2 2.04333 0.00385 0.00000 0.00121 0.00121 2.04454 R3 2.91949 -0.01328 0.00000 -0.00398 -0.00405 2.91544 R4 3.92042 -0.06113 0.00000 0.16605 0.16623 4.08665 R5 2.83297 -0.03835 0.00000 -0.01485 -0.01496 2.81801 R6 2.04329 0.00381 0.00000 0.00120 0.00120 2.04450 R7 2.91956 -0.01325 0.00000 -0.00397 -0.00404 2.91552 R8 3.92840 -0.06132 0.00000 0.16747 0.16764 4.09604 R9 3.01197 -0.14543 0.00000 0.06615 0.06578 3.07775 R10 2.02240 -0.00215 0.00000 -0.00038 -0.00038 2.02203 R11 2.02239 -0.00216 0.00000 -0.00038 -0.00038 2.02201 R12 2.04319 -0.00449 0.00000 -0.00112 -0.00112 2.04207 R13 2.04326 -0.00041 0.00000 -0.00013 -0.00013 2.04313 R14 3.59225 -0.07973 0.00000 0.08571 0.08536 3.67761 R15 2.04328 -0.00039 0.00000 -0.00012 -0.00012 2.04316 R16 2.04318 -0.00449 0.00000 -0.00111 -0.00111 2.04206 R17 2.85378 -0.00825 0.00000 -0.00207 -0.00204 2.85174 R18 2.48253 0.08138 0.00000 -0.01154 -0.01166 2.47087 R19 2.25357 0.01708 0.00000 0.00107 0.00107 2.25464 R20 2.91175 0.02053 0.00000 0.00429 0.00518 2.91692 R21 2.03640 -0.00722 0.00000 -0.00174 -0.00174 2.03466 R22 2.85367 -0.00836 0.00000 -0.00213 -0.00210 2.85157 R23 2.03641 -0.00722 0.00000 -0.00174 -0.00174 2.03467 R24 2.48248 0.08132 0.00000 -0.01155 -0.01167 2.47081 R25 2.25358 0.01712 0.00000 0.00108 0.00108 2.25466 A1 1.86147 0.01281 0.00000 -0.01395 -0.01427 1.84720 A2 2.29643 -0.03148 0.00000 0.05871 0.05905 2.35548 A3 1.83386 0.00188 0.00000 -0.00855 -0.00884 1.82502 A4 1.82564 0.01236 0.00000 -0.01545 -0.01594 1.80970 A5 1.80416 -0.00792 0.00000 -0.01759 -0.01762 1.78655 A6 1.78905 0.01488 0.00000 -0.01913 -0.01956 1.76950 A7 1.86177 0.01290 0.00000 -0.01390 -0.01422 1.84755 A8 2.29608 -0.03155 0.00000 0.05869 0.05904 2.35512 A9 1.83103 0.00191 0.00000 -0.00887 -0.00914 1.82189 A10 1.82574 0.01240 0.00000 -0.01540 -0.01589 1.80985 A11 1.81121 -0.00831 0.00000 -0.01651 -0.01653 1.79468 A12 1.78703 0.01489 0.00000 -0.01928 -0.01968 1.76735 A13 1.89666 0.02013 0.00000 -0.01363 -0.01402 1.88264 A14 2.11085 -0.00379 0.00000 -0.00071 -0.00052 2.11033 A15 2.27327 -0.01599 0.00000 0.01394 0.01414 2.28742 A16 1.89658 0.02009 0.00000 -0.01367 -0.01406 1.88252 A17 2.11087 -0.00378 0.00000 -0.00069 -0.00051 2.11036 A18 2.27335 -0.01595 0.00000 0.01396 0.01416 2.28750 A19 1.91848 0.00058 0.00000 0.00100 0.00121 1.91969 A20 1.89776 0.00214 0.00000 -0.00038 -0.00032 1.89744 A21 1.78357 0.00406 0.00000 -0.01766 -0.01799 1.76558 A22 1.88966 0.00440 0.00000 0.00227 0.00216 1.89182 A23 2.03794 -0.00255 0.00000 0.01262 0.01242 2.05036 A24 1.93104 -0.00838 0.00000 0.00063 0.00089 1.93193 A25 1.78366 0.00410 0.00000 -0.01762 -0.01795 1.76571 A26 1.89791 0.00216 0.00000 -0.00040 -0.00034 1.89756 A27 1.91827 0.00053 0.00000 0.00099 0.00120 1.91947 A28 1.93087 -0.00842 0.00000 0.00060 0.00087 1.93174 A29 2.03806 -0.00254 0.00000 0.01261 0.01241 2.05047 A30 1.88970 0.00442 0.00000 0.00229 0.00218 1.89188 A31 1.95870 -0.03941 0.00000 -0.00144 -0.00216 1.95654 A32 2.25795 0.00054 0.00000 0.00385 0.00407 2.26202 A33 2.03754 0.04328 0.00000 -0.00856 -0.00838 2.02916 A34 1.88650 -0.00488 0.00000 -0.01026 -0.01044 1.87606 A35 1.81363 -0.00661 0.00000 -0.01389 -0.01374 1.79989 A36 1.78096 0.00949 0.00000 -0.02417 -0.02456 1.75641 A37 1.74170 0.02810 0.00000 -0.01148 -0.01194 1.72976 A38 2.31834 -0.02351 0.00000 0.05933 0.05963 2.37797 A39 1.87149 -0.00088 0.00000 -0.01392 -0.01434 1.85715 A40 1.82059 -0.00724 0.00000 -0.01297 -0.01282 1.80778 A41 1.88454 -0.00500 0.00000 -0.01042 -0.01059 1.87395 A42 1.77823 0.00964 0.00000 -0.02441 -0.02476 1.75347 A43 1.74193 0.02831 0.00000 -0.01141 -0.01187 1.73006 A44 1.87162 -0.00084 0.00000 -0.01383 -0.01424 1.85737 A45 2.31830 -0.02356 0.00000 0.05932 0.05962 2.37792 A46 1.95855 -0.03950 0.00000 -0.00148 -0.00220 1.95635 A47 2.25811 0.00061 0.00000 0.00388 0.00410 2.26221 A48 2.03765 0.04332 0.00000 -0.00854 -0.00836 2.02929 A49 1.79602 0.03173 0.00000 -0.02762 -0.02850 1.76753 D1 3.11720 -0.00457 0.00000 -0.00304 -0.00316 3.11404 D2 -0.09145 -0.00014 0.00000 -0.00805 -0.00801 -0.09946 D3 -0.93011 0.00023 0.00000 0.01462 0.01445 -0.91566 D4 2.14442 0.00466 0.00000 0.00961 0.00960 2.15402 D5 1.20953 -0.00152 0.00000 0.02553 0.02522 1.23475 D6 -1.99913 0.00291 0.00000 0.02052 0.02037 -1.97875 D7 3.06522 -0.00782 0.00000 -0.00745 -0.00750 3.05772 D8 -1.15220 -0.00088 0.00000 -0.00434 -0.00437 -1.15657 D9 0.88993 -0.00750 0.00000 -0.01245 -0.01220 0.87774 D10 -0.96948 -0.00238 0.00000 0.00957 0.00951 -0.95997 D11 1.09628 0.00456 0.00000 0.01268 0.01264 1.10892 D12 3.13842 -0.00206 0.00000 0.00457 0.00481 -3.13996 D13 0.90870 -0.00192 0.00000 -0.02088 -0.02052 0.88817 D14 2.97446 0.00502 0.00000 -0.01778 -0.01739 2.95706 D15 -1.26660 -0.00160 0.00000 -0.02588 -0.02522 -1.29182 D16 -2.98981 -0.00654 0.00000 -0.00224 -0.00217 -2.99198 D17 -1.15056 0.02021 0.00000 -0.02416 -0.02424 -1.17480 D18 0.79370 0.02042 0.00000 -0.05219 -0.05196 0.74174 D19 1.34454 -0.01824 0.00000 0.02292 0.02298 1.36752 D20 -3.09939 0.00850 0.00000 0.00101 0.00092 -3.09848 D21 -1.15513 0.00872 0.00000 -0.02702 -0.02681 -1.18195 D22 -0.55001 -0.03388 0.00000 0.05126 0.05121 -0.49880 D23 1.28923 -0.00713 0.00000 0.02934 0.02915 1.31838 D24 -3.04969 -0.00692 0.00000 0.00132 0.00142 -3.04827 D25 -3.11661 0.00469 0.00000 0.00311 0.00324 -3.11337 D26 0.09204 0.00024 0.00000 0.00811 0.00807 0.10012 D27 0.93051 -0.00020 0.00000 -0.01471 -0.01455 0.91596 D28 -2.14402 -0.00465 0.00000 -0.00971 -0.00971 -2.15373 D29 -1.20213 0.00125 0.00000 -0.02438 -0.02406 -1.22619 D30 2.00652 -0.00320 0.00000 -0.01938 -0.01922 1.98730 D31 -0.89033 0.00750 0.00000 0.01257 0.01232 -0.87801 D32 1.15171 0.00085 0.00000 0.00444 0.00447 1.15619 D33 -3.06571 0.00780 0.00000 0.00755 0.00762 -3.05809 D34 -3.13909 0.00195 0.00000 -0.00460 -0.00484 3.13926 D35 -1.09704 -0.00469 0.00000 -0.01273 -0.01269 -1.10973 D36 0.96873 0.00225 0.00000 -0.00962 -0.00955 0.95918 D37 1.25898 0.00187 0.00000 0.02476 0.02409 1.28306 D38 -2.98216 -0.00477 0.00000 0.01663 0.01624 -2.96593 D39 -0.91640 0.00218 0.00000 0.01975 0.01938 -0.89701 D40 1.14830 -0.02024 0.00000 0.02389 0.02398 1.17228 D41 2.98995 0.00644 0.00000 0.00225 0.00218 2.99213 D42 -0.79740 -0.02041 0.00000 0.05181 0.05161 -0.74579 D43 3.09913 -0.00855 0.00000 -0.00102 -0.00093 3.09820 D44 -1.34240 0.01814 0.00000 -0.02267 -0.02273 -1.36513 D45 1.15343 -0.00872 0.00000 0.02690 0.02670 1.18013 D46 -1.28784 0.00714 0.00000 -0.02921 -0.02903 -1.31687 D47 0.55381 0.03383 0.00000 -0.05085 -0.05083 0.50298 D48 3.04964 0.00697 0.00000 -0.00129 -0.00140 3.04824 D49 -0.00023 -0.00005 0.00000 0.00001 0.00001 -0.00022 D50 -3.06645 -0.00588 0.00000 0.00657 0.00648 -3.05997 D51 3.06599 0.00580 0.00000 -0.00653 -0.00644 3.05954 D52 -0.00023 -0.00002 0.00000 0.00003 0.00003 -0.00020 D53 0.00024 0.00002 0.00000 -0.00005 -0.00005 0.00020 D54 -2.01795 -0.00106 0.00000 0.00934 0.00924 -2.00871 D55 2.09379 0.00221 0.00000 -0.00446 -0.00468 2.08911 D56 -2.09344 -0.00219 0.00000 0.00437 0.00459 -2.08885 D57 2.17155 -0.00327 0.00000 0.01376 0.01388 2.18543 D58 0.00011 -0.00001 0.00000 -0.00004 -0.00004 0.00007 D59 2.01830 0.00108 0.00000 -0.00942 -0.00932 2.00898 D60 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D61 -2.17134 0.00326 0.00000 -0.01383 -0.01395 -2.18529 D62 2.27110 -0.01115 0.00000 0.02213 0.02235 2.29346 D63 0.38189 -0.01378 0.00000 0.04486 0.04481 0.42669 D64 -1.79521 -0.02739 0.00000 0.03097 0.03101 -1.76420 D65 -1.13931 0.01446 0.00000 -0.00729 -0.00711 -1.14642 D66 -3.02853 0.01182 0.00000 0.01543 0.01535 -3.01318 D67 1.07756 -0.00178 0.00000 0.00154 0.00155 1.07911 D68 -0.63049 0.01393 0.00000 -0.07036 -0.06999 -0.70047 D69 2.74309 -0.00298 0.00000 -0.04690 -0.04672 2.69637 D70 0.00018 0.00004 0.00000 0.00000 0.00000 0.00017 D71 -1.94675 -0.00222 0.00000 0.01879 0.01872 -1.92803 D72 1.87744 0.00749 0.00000 -0.03739 -0.03722 1.84021 D73 1.94713 0.00236 0.00000 -0.01873 -0.01866 1.92847 D74 0.00021 0.00010 0.00000 0.00005 0.00006 0.00026 D75 -2.45879 0.00981 0.00000 -0.05613 -0.05589 -2.51468 D76 -1.87725 -0.00747 0.00000 0.03734 0.03717 -1.84008 D77 2.45901 -0.00973 0.00000 0.05613 0.05589 2.51490 D78 0.00002 -0.00002 0.00000 -0.00005 -0.00005 -0.00004 D79 -2.27860 0.01164 0.00000 -0.02320 -0.02342 -2.30202 D80 1.13128 -0.01407 0.00000 0.00622 0.00603 1.13731 D81 -0.38227 0.01362 0.00000 -0.04496 -0.04492 -0.42718 D82 3.02761 -0.01209 0.00000 -0.01555 -0.01547 3.01214 D83 1.79529 0.02750 0.00000 -0.03080 -0.03082 1.76446 D84 -1.07802 0.00179 0.00000 -0.00139 -0.00137 -1.07940 D85 0.63060 -0.01390 0.00000 0.07039 0.07002 0.70061 D86 -2.74250 0.00312 0.00000 0.04693 0.04677 -2.69574 Item Value Threshold Converged? Maximum Force 0.145428 0.000450 NO RMS Force 0.022060 0.000300 NO Maximum Displacement 0.081301 0.001800 NO RMS Displacement 0.026647 0.001200 NO Predicted change in Energy= 6.348115D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040649 1.272190 -0.056448 2 6 0 -1.040124 -1.271356 -0.056973 3 6 0 -2.142698 -0.813891 -0.950735 4 6 0 -2.142923 0.814782 -0.950568 5 1 0 -1.052311 2.353067 -0.102590 6 1 0 -1.050869 -2.352193 -0.103717 7 1 0 -2.808768 -1.516761 -1.405978 8 1 0 -2.809039 1.517628 -1.405762 9 6 0 -0.621625 0.973361 1.397960 10 1 0 0.310075 1.471996 1.623853 11 1 0 -1.383087 1.355193 2.063789 12 6 0 -0.621442 -0.972748 1.397627 13 1 0 -1.382944 -1.354762 2.063330 14 1 0 0.310281 -1.471388 1.623398 15 6 0 1.931381 1.021724 -0.197594 16 6 0 0.770586 0.782413 -1.131724 17 6 0 0.771484 -0.761155 -1.132127 18 6 0 1.932185 -1.000031 -0.197917 19 8 0 2.760741 0.011152 -0.174552 20 1 0 0.498584 1.086634 -2.128088 21 1 0 0.499818 -1.065405 -2.128579 22 8 0 2.329669 2.042416 0.274695 23 8 0 2.330891 -2.020457 0.274617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.543546 0.000000 3 C 2.523092 1.491226 0.000000 4 C 1.491201 2.523222 1.628673 0.000000 5 H 1.081924 3.624730 3.455129 2.067565 0.000000 6 H 3.624705 1.081901 2.067825 3.455353 4.705260 7 H 3.567313 2.237887 1.070010 2.467152 4.445169 8 H 2.237876 3.567453 2.467193 1.070002 2.341434 9 C 1.542784 2.707530 3.320286 2.802691 2.083441 10 H 2.165130 3.489153 4.227278 3.616182 2.369174 11 H 2.149316 3.393230 3.790685 3.155272 2.407979 12 C 2.707363 1.542829 2.802545 3.320269 3.673873 13 H 3.392860 2.149457 3.155052 3.790523 4.306799 14 H 3.489142 2.165007 3.616016 4.227302 4.411592 15 C 2.985903 3.756040 4.531537 4.148464 3.268626 16 C 2.162562 2.941382 3.326886 2.919316 2.617064 17 C 2.928379 2.167530 2.920299 3.318179 3.752940 18 C 3.744428 2.987993 4.148018 4.523995 4.489940 19 O 4.006836 4.013132 5.032581 5.029309 4.475389 20 H 2.587540 3.495319 3.460423 2.904827 2.848117 21 H 3.482975 2.589477 2.904043 3.450637 4.266109 22 O 3.473032 4.737784 5.446305 4.797128 3.417109 23 O 4.724237 3.469128 4.792733 5.436421 5.542206 6 7 8 9 10 6 H 0.000000 7 H 2.341802 0.000000 8 H 4.445446 3.034388 0.000000 9 C 3.674042 4.341240 3.597480 0.000000 10 H 4.411472 5.276336 4.348508 1.080615 0.000000 11 H 4.307338 4.724401 3.754665 1.081179 1.753278 12 C 2.083580 3.597296 4.341260 1.946109 2.625962 13 H 2.408575 3.754372 4.724295 2.538204 3.324156 14 H 2.368855 4.348292 5.276380 2.626036 2.943384 15 C 4.503992 5.511181 4.917029 3.010975 2.479727 16 C 3.768322 4.263003 3.664609 2.893789 2.877637 17 C 2.628687 3.669352 4.252984 3.369071 3.577050 18 C 3.276557 4.919660 5.502426 3.600422 3.472895 19 O 4.485397 5.905113 5.899813 3.852148 3.372549 20 H 4.280702 4.270560 3.412899 3.701447 3.776387 21 H 2.856662 3.416521 4.259467 4.225006 4.533779 22 O 5.557321 6.472707 5.431911 3.333878 2.494868 23 O 3.418990 5.430857 6.462244 4.352263 4.254569 11 12 13 14 15 11 H 0.000000 12 C 2.538343 0.000000 13 H 2.709954 1.081194 0.000000 14 H 3.324304 1.080612 1.753327 0.000000 15 C 4.026258 3.611033 4.663069 3.487059 0.000000 16 C 3.895855 3.378750 4.406084 3.589177 1.509077 17 C 4.397156 2.895629 3.899343 2.882716 2.323225 18 C 4.653324 3.011232 4.028542 2.483936 2.021755 19 O 4.897747 3.857327 4.903465 3.381612 1.307527 20 H 4.602677 4.233931 5.202744 4.544510 2.404979 21 H 5.194283 3.701343 4.604413 3.778634 3.183424 22 O 4.178240 4.365919 5.340742 4.271270 1.193106 23 O 5.328206 3.327930 4.175550 2.490693 3.104425 16 17 18 19 20 16 C 0.000000 17 C 1.543569 0.000000 18 C 2.323448 1.508984 0.000000 19 O 2.339174 2.338921 1.307495 0.000000 20 H 1.076697 2.116775 3.183541 3.176525 0.000000 21 H 2.116948 1.076702 2.404871 3.176314 2.152039 22 O 2.448747 3.502442 3.104487 2.124542 3.168557 23 O 3.502631 2.448779 1.193116 2.124608 4.334092 21 22 23 21 H 0.000000 22 O 4.333894 0.000000 23 O 3.168644 4.062873 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 1.426666 -1.273919 0.107991 2 6 0 1.440253 1.269584 0.102046 3 6 0 2.585314 0.804002 -0.732114 4 6 0 2.576512 -0.824644 -0.728482 5 1 0 1.434729 -2.354951 0.064811 6 1 0 1.459402 2.350231 0.053633 7 1 0 3.278064 1.502154 -1.153542 8 1 0 3.261521 -1.532182 -1.146878 9 6 0 0.934149 -0.969325 1.537967 10 1 0 -0.010795 -1.462358 1.716091 11 1 0 1.657787 -1.353675 2.243355 12 6 0 0.944760 0.976750 1.533498 13 1 0 1.672674 1.356232 2.237143 14 1 0 0.005321 1.480973 1.709385 15 6 0 -1.532553 -1.007691 -0.188266 16 6 0 -0.323391 -0.776922 -1.061184 17 6 0 -0.315720 0.766623 -1.064906 18 6 0 -1.522144 1.014032 -0.192918 19 8 0 -2.356379 0.007413 -0.210589 20 1 0 -0.001572 -1.085009 -2.041384 21 1 0 0.009138 1.066998 -2.046502 22 8 0 -1.960535 -2.025070 0.264804 23 8 0 -1.939255 2.037737 0.256047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567378 0.7687963 0.6284252 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 800.3867515570 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= 5.02D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000251 -0.001401 0.000208 Ang= 0.16 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) = -605.348453150 A.U. after 15 cycles NFock= 15 Conv=0.23D-08 -V/T= 2.0038 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 0.014703032 0.047410754 -0.046023016 2 6 0.014475793 -0.045929655 -0.045918308 3 6 0.035755539 0.159982501 0.056513143 4 6 0.035778416 -0.159982798 0.056331054 5 1 0.008850474 0.004347235 -0.006004189 6 1 0.009243508 -0.004299118 -0.006280931 7 1 0.003591009 0.005877432 -0.009273325 8 1 0.003587655 -0.005884311 -0.009243393 9 6 -0.014117842 -0.092744512 -0.017261495 10 1 0.000539773 -0.010092692 -0.001066416 11 1 -0.002834480 -0.010203586 0.001741767 12 6 -0.014211525 0.092601761 -0.017172687 13 1 -0.002839448 0.010184233 0.001764153 14 1 0.000583825 0.010138619 -0.001125935 15 6 0.013413425 0.156602552 -0.058533987 16 6 -0.066527069 -0.081383635 0.040462076 17 6 -0.065721255 0.079888432 0.040048804 18 6 0.013485001 -0.156568226 -0.058779526 19 8 0.018692935 0.000069915 0.020744209 20 1 0.018887592 0.032115869 0.013102294 21 1 0.019028581 -0.032094889 0.013065448 22 8 -0.022212654 0.022928504 0.016439751 23 8 -0.022152286 -0.022964385 0.016470508 ------------------------------------------------------------------- Cartesian Forces: Max 0.159982798 RMS 0.050508928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.141586482 RMS 0.023006682 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 --- -0.01018 0.00347 0.00367 0.00578 0.00681 Eigenvalues --- 0.01118 0.01257 0.02109 0.02320 0.02750 Eigenvalues --- 0.02837 0.02939 0.03604 0.03780 0.03926 Eigenvalues --- 0.04514 0.05044 0.05425 0.05685 0.05975 Eigenvalues --- 0.06097 0.06501 0.06527 0.06743 0.07039 Eigenvalues --- 0.07440 0.07926 0.08849 0.09404 0.09903 Eigenvalues --- 0.10825 0.11789 0.12119 0.14109 0.15899 Eigenvalues --- 0.15905 0.16562 0.18983 0.19472 0.22409 Eigenvalues --- 0.23319 0.23955 0.25877 0.26110 0.27192 Eigenvalues --- 0.28124 0.28425 0.29278 0.30698 0.35596 Eigenvalues --- 0.35605 0.35824 0.35825 0.35866 0.35885 Eigenvalues --- 0.36014 0.36021 0.37069 0.37070 0.52846 Eigenvalues --- 0.55741 1.10258 1.103411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 D82 R4 D66 D80 1 0.27227 -0.26946 0.26922 0.26720 -0.26313 D65 D4 D28 D86 D69 1 0.26032 0.22858 -0.22733 0.20361 -0.20212 QST in optimization variable space. Eigenvectors 1 and 27 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.05740 0.05740 -0.25339 0.07926 2 R2 0.00492 -0.00492 -0.00002 0.00347 3 R3 -0.02196 0.02196 0.00001 0.00367 4 R4 -0.34474 0.34474 0.00125 0.00578 5 R5 -0.05734 0.05734 -0.00001 0.00681 6 R6 0.00487 -0.00487 0.00000 0.01118 7 R7 -0.02185 0.02185 -0.00001 0.01257 8 R8 -0.34597 0.34597 0.00578 0.02109 9 R9 -0.39064 0.39064 0.00598 0.02320 10 R10 -0.00289 0.00289 0.00010 0.02750 11 R11 -0.00291 0.00291 -0.00024 0.02837 12 R12 -0.00603 0.00603 -0.00008 0.02939 13 R13 -0.00053 0.00053 0.00379 0.03604 14 R14 -0.34511 0.34511 -0.00003 0.03780 15 R15 -0.00050 0.00050 -0.00003 0.03926 16 R16 -0.00604 0.00604 0.00263 0.04514 17 R17 -0.01626 0.01626 -0.00003 0.05044 18 R18 0.11849 -0.11849 0.00003 0.05425 19 R19 0.00853 -0.00853 0.00252 0.05685 20 R20 0.01631 -0.01631 0.00029 0.05975 21 R21 -0.00966 0.00966 -0.00011 0.06097 22 R22 -0.01645 0.01645 -0.00002 0.06501 23 R23 -0.00965 0.00965 -0.00432 0.06527 24 R24 0.11844 -0.11844 0.00002 0.06743 25 R25 0.00855 -0.00855 0.00001 0.07039 26 A1 0.05845 -0.05845 0.00066 0.07440 27 A2 -0.14120 0.14120 0.00526 -0.01018 28 A3 0.00342 -0.00342 0.00020 0.08849 29 A4 0.06057 -0.06057 0.00648 0.09404 30 A5 -0.01218 0.01218 0.01060 0.09903 31 A6 0.05174 -0.05174 -0.01359 0.10825 32 A7 0.05887 -0.05887 0.01483 0.11789 33 A8 -0.14163 0.14163 0.00034 0.12119 34 A9 0.00385 -0.00385 -0.00006 0.14109 35 A10 0.06078 -0.06078 0.00401 0.15899 36 A11 -0.01468 0.01468 -0.00003 0.15905 37 A12 0.05169 -0.05169 -0.00600 0.16562 38 A13 0.06168 -0.06168 0.03561 0.18983 39 A14 -0.00371 0.00371 0.00023 0.19472 40 A15 -0.05481 0.05481 -0.02277 0.22409 41 A16 0.06151 -0.06151 -0.01529 0.23319 42 A17 -0.00366 0.00366 0.00005 0.23955 43 A18 -0.05469 0.05469 0.00000 0.25877 44 A19 -0.00314 0.00314 -0.01120 0.26110 45 A20 0.00373 -0.00373 -0.00698 0.27192 46 A21 0.04505 -0.04505 -0.00001 0.28124 47 A22 0.02344 -0.02344 0.00001 0.28425 48 A23 -0.03952 0.03952 -0.01104 0.29278 49 A24 -0.02671 0.02671 -0.00205 0.30698 50 A25 0.04521 -0.04521 -0.00188 0.35596 51 A26 0.00390 -0.00390 0.00000 0.35605 52 A27 -0.00342 0.00342 -0.00029 0.35824 53 A28 -0.02693 0.02693 -0.00007 0.35825 54 A29 -0.03941 0.03941 -0.00309 0.35866 55 A30 0.02351 -0.02351 -0.00001 0.35885 56 A31 -0.08822 0.08822 0.00145 0.36014 57 A32 0.00780 -0.00780 0.00001 0.36021 58 A33 0.11659 -0.11659 -0.00088 0.37069 59 A34 0.00329 -0.00329 -0.00005 0.37070 60 A35 0.00739 -0.00739 0.04361 0.52846 61 A36 0.02613 -0.02613 0.00002 0.55741 62 A37 0.06809 -0.06809 0.01121 1.10258 63 A38 -0.11443 0.11443 0.00002 1.10341 64 A39 0.03538 -0.03538 0.000001000.00000 65 A40 0.00461 -0.00461 0.000001000.00000 66 A41 0.00314 -0.00314 0.000001000.00000 67 A42 0.02639 -0.02639 0.000001000.00000 68 A43 0.06845 -0.06845 0.000001000.00000 69 A44 0.03566 -0.03566 0.000001000.00000 70 A45 -0.11451 0.11451 0.000001000.00000 71 A46 -0.08844 0.08844 0.000001000.00000 72 A47 0.00800 -0.00800 0.000001000.00000 73 A48 0.11671 -0.11671 0.000001000.00000 74 A49 0.13555 -0.13555 0.000001000.00000 75 D1 -0.02389 0.02389 0.000001000.00000 76 D2 0.01423 -0.01423 0.000001000.00000 77 D3 0.00996 -0.00996 0.000001000.00000 78 D4 0.04808 -0.04808 0.000001000.00000 79 D5 -0.03300 0.03300 0.000001000.00000 80 D6 0.00512 -0.00512 0.000001000.00000 81 D7 -0.04411 0.04411 0.000001000.00000 82 D8 -0.01526 0.01526 0.000001000.00000 83 D9 -0.02237 0.02237 0.000001000.00000 84 D10 -0.00888 0.00888 0.000001000.00000 85 D11 0.01997 -0.01997 0.000001000.00000 86 D12 0.01286 -0.01286 0.000001000.00000 87 D13 0.01108 -0.01108 0.000001000.00000 88 D14 0.03993 -0.03993 0.000001000.00000 89 D15 0.03282 -0.03282 0.000001000.00000 90 D16 -0.00746 0.00746 0.000001000.00000 91 D17 0.07107 -0.07107 0.000001000.00000 92 D18 0.11910 -0.11910 0.000001000.00000 93 D19 -0.06761 0.06761 0.000001000.00000 94 D20 0.01092 -0.01092 0.000001000.00000 95 D21 0.05895 -0.05895 0.000001000.00000 96 D22 -0.14350 0.14350 0.000001000.00000 97 D23 -0.06497 0.06497 0.000001000.00000 98 D24 -0.01694 0.01694 0.000001000.00000 99 D25 0.02472 -0.02472 0.000001000.00000 100 D26 -0.01348 0.01348 0.000001000.00000 101 D27 -0.00955 0.00955 0.000001000.00000 102 D28 -0.04775 0.04775 0.000001000.00000 103 D29 0.03139 -0.03139 0.000001000.00000 104 D30 -0.00681 0.00681 0.000001000.00000 105 D31 0.02205 -0.02205 0.000001000.00000 106 D32 0.01485 -0.01485 0.000001000.00000 107 D33 0.04372 -0.04372 0.000001000.00000 108 D34 -0.01368 0.01368 0.000001000.00000 109 D35 -0.02087 0.02087 0.000001000.00000 110 D36 0.00799 -0.00799 0.000001000.00000 111 D37 -0.03113 0.03113 0.000001000.00000 112 D38 -0.03832 0.03832 0.000001000.00000 113 D39 -0.00946 0.00946 0.000001000.00000 114 D40 -0.07112 0.07112 0.000001000.00000 115 D41 0.00686 -0.00686 0.000001000.00000 116 D42 -0.11902 0.11902 0.000001000.00000 117 D43 -0.01113 0.01113 0.000001000.00000 118 D44 0.06685 -0.06685 0.000001000.00000 119 D45 -0.05903 0.05903 0.000001000.00000 120 D46 0.06484 -0.06484 0.000001000.00000 121 D47 0.14281 -0.14281 0.000001000.00000 122 D48 0.01693 -0.01693 0.000001000.00000 123 D49 -0.00030 0.00030 0.000001000.00000 124 D50 -0.04745 0.04745 0.000001000.00000 125 D51 0.04692 -0.04692 0.000001000.00000 126 D52 -0.00022 0.00022 0.000001000.00000 127 D53 0.00023 -0.00023 0.000001000.00000 128 D54 -0.01661 0.01661 0.000001000.00000 129 D55 0.00749 -0.00749 0.000001000.00000 130 D56 -0.00721 0.00721 0.000001000.00000 131 D57 -0.02405 0.02405 0.000001000.00000 132 D58 0.00004 -0.00004 0.000001000.00000 133 D59 0.01688 -0.01688 0.000001000.00000 134 D60 0.00004 -0.00004 0.000001000.00000 135 D61 0.02414 -0.02414 0.000001000.00000 136 D62 -0.05709 0.05709 0.000001000.00000 137 D63 -0.09171 0.09171 0.000001000.00000 138 D64 -0.14009 0.14009 0.000001000.00000 139 D65 0.10819 -0.10819 0.000001000.00000 140 D66 0.07357 -0.07357 0.000001000.00000 141 D67 0.02520 -0.02520 0.000001000.00000 142 D68 0.10913 -0.10913 0.000001000.00000 143 D69 -0.01782 0.01782 0.000001000.00000 144 D70 0.00021 -0.00021 0.000001000.00000 145 D71 -0.02609 0.02609 0.000001000.00000 146 D72 0.04263 -0.04263 0.000001000.00000 147 D73 0.02663 -0.02663 0.000001000.00000 148 D74 0.00033 -0.00033 0.000001000.00000 149 D75 0.06905 -0.06905 0.000001000.00000 150 D76 -0.04249 0.04249 0.000001000.00000 151 D77 -0.06878 0.06878 0.000001000.00000 152 D78 -0.00006 0.00006 0.000001000.00000 153 D79 0.05944 -0.05944 0.000001000.00000 154 D80 -0.10651 0.10651 0.000001000.00000 155 D81 0.09115 -0.09115 0.000001000.00000 156 D82 -0.07480 0.07480 0.000001000.00000 157 D83 0.14035 -0.14035 0.000001000.00000 158 D84 -0.02560 0.02560 0.000001000.00000 159 D85 -0.10897 0.10897 0.000001000.00000 160 D86 0.01859 -0.01859 0.000001000.00000 RFO step: Lambda0=2.960979114D-01 Lambda=-2.26112862D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.235 Iteration 1 RMS(Cart)= 0.02618229 RMS(Int)= 0.00035609 Iteration 2 RMS(Cart)= 0.00041256 RMS(Int)= 0.00013491 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81796 -0.04991 0.00000 -0.01560 -0.01568 2.80228 R2 2.04454 0.00450 0.00000 0.00077 0.00077 2.04531 R3 2.91544 -0.01387 0.00000 -0.00087 -0.00089 2.91455 R4 4.08665 -0.05080 0.00000 0.16991 0.17000 4.25665 R5 2.81801 -0.04994 0.00000 -0.01563 -0.01571 2.80230 R6 2.04450 0.00447 0.00000 0.00078 0.00078 2.04528 R7 2.91552 -0.01386 0.00000 -0.00089 -0.00091 2.91461 R8 4.09604 -0.05095 0.00000 0.17110 0.17119 4.26723 R9 3.07775 -0.14159 0.00000 0.09356 0.09328 3.17102 R10 2.02203 -0.00215 0.00000 0.00011 0.00011 2.02213 R11 2.02201 -0.00217 0.00000 0.00011 0.00011 2.02212 R12 2.04207 -0.00441 0.00000 0.00019 0.00019 2.04226 R13 2.04313 -0.00053 0.00000 -0.00014 -0.00014 2.04299 R14 3.67761 -0.08091 0.00000 0.08806 0.08794 3.76555 R15 2.04316 -0.00051 0.00000 -0.00015 -0.00015 2.04301 R16 2.04206 -0.00441 0.00000 0.00020 0.00020 2.04226 R17 2.85174 -0.00811 0.00000 0.00028 0.00030 2.85204 R18 2.47087 0.09100 0.00000 -0.01379 -0.01389 2.45698 R19 2.25464 0.01871 0.00000 0.00030 0.00030 2.25495 R20 2.91692 0.01588 0.00000 -0.00918 -0.00865 2.90827 R21 2.03466 -0.00782 0.00000 -0.00050 -0.00050 2.03416 R22 2.85157 -0.00825 0.00000 0.00025 0.00027 2.85184 R23 2.03467 -0.00782 0.00000 -0.00051 -0.00051 2.03416 R24 2.47081 0.09095 0.00000 -0.01378 -0.01388 2.45692 R25 2.25466 0.01876 0.00000 0.00031 0.00031 2.25497 A1 1.84720 0.01275 0.00000 -0.01210 -0.01236 1.83485 A2 2.35548 -0.03304 0.00000 0.04972 0.04982 2.40530 A3 1.82502 0.00309 0.00000 -0.00744 -0.00736 1.81766 A4 1.80970 0.01417 0.00000 -0.01204 -0.01236 1.79734 A5 1.78655 -0.00770 0.00000 -0.00947 -0.00955 1.77700 A6 1.76950 0.01392 0.00000 -0.02233 -0.02248 1.74702 A7 1.84755 0.01284 0.00000 -0.01213 -0.01239 1.83515 A8 2.35512 -0.03310 0.00000 0.04980 0.04990 2.40501 A9 1.82189 0.00307 0.00000 -0.00771 -0.00761 1.81428 A10 1.80985 0.01419 0.00000 -0.01205 -0.01237 1.79748 A11 1.79468 -0.00808 0.00000 -0.00846 -0.00854 1.78615 A12 1.76735 0.01391 0.00000 -0.02243 -0.02256 1.74479 A13 1.88264 0.02105 0.00000 -0.01257 -0.01285 1.86979 A14 2.11033 -0.00382 0.00000 -0.00012 0.00001 2.11034 A15 2.28742 -0.01678 0.00000 0.01302 0.01317 2.30058 A16 1.88252 0.02099 0.00000 -0.01260 -0.01288 1.86964 A17 2.11036 -0.00380 0.00000 -0.00009 0.00004 2.11040 A18 2.28750 -0.01674 0.00000 0.01303 0.01317 2.30068 A19 1.91969 0.00065 0.00000 0.00175 0.00190 1.92159 A20 1.89744 0.00167 0.00000 -0.00217 -0.00212 1.89532 A21 1.76558 0.00467 0.00000 -0.01246 -0.01270 1.75288 A22 1.89182 0.00497 0.00000 -0.00017 -0.00025 1.89157 A23 2.05036 -0.00283 0.00000 0.01016 0.01009 2.06045 A24 1.93193 -0.00889 0.00000 0.00155 0.00167 1.93360 A25 1.76571 0.00471 0.00000 -0.01245 -0.01270 1.75301 A26 1.89756 0.00168 0.00000 -0.00222 -0.00217 1.89540 A27 1.91947 0.00061 0.00000 0.00180 0.00194 1.92142 A28 1.93174 -0.00893 0.00000 0.00153 0.00166 1.93339 A29 2.05047 -0.00282 0.00000 0.01014 0.01007 2.06054 A30 1.89188 0.00500 0.00000 -0.00015 -0.00022 1.89166 A31 1.95654 -0.04197 0.00000 0.00780 0.00777 1.96431 A32 2.26202 -0.00002 0.00000 0.00236 0.00239 2.26440 A33 2.02916 0.04744 0.00000 -0.01032 -0.01033 2.01883 A34 1.87606 -0.00571 0.00000 -0.00955 -0.00962 1.86644 A35 1.79989 -0.00620 0.00000 -0.00709 -0.00708 1.79281 A36 1.75641 0.01039 0.00000 -0.02082 -0.02086 1.73555 A37 1.72976 0.03153 0.00000 -0.00838 -0.00854 1.72122 A38 2.37797 -0.02568 0.00000 0.04394 0.04401 2.42199 A39 1.85715 -0.00198 0.00000 -0.00872 -0.00900 1.84815 A40 1.80778 -0.00682 0.00000 -0.00625 -0.00624 1.80154 A41 1.87395 -0.00591 0.00000 -0.00967 -0.00973 1.86423 A42 1.75347 0.01055 0.00000 -0.02100 -0.02102 1.73245 A43 1.73006 0.03174 0.00000 -0.00840 -0.00855 1.72150 A44 1.85737 -0.00196 0.00000 -0.00869 -0.00897 1.84841 A45 2.37792 -0.02572 0.00000 0.04397 0.04404 2.42196 A46 1.95635 -0.04206 0.00000 0.00781 0.00778 1.96413 A47 2.26221 0.00005 0.00000 0.00235 0.00238 2.26459 A48 2.02929 0.04748 0.00000 -0.01034 -0.01034 2.01895 A49 1.76753 0.03238 0.00000 -0.02236 -0.02247 1.74506 D1 3.11404 -0.00501 0.00000 -0.00159 -0.00168 3.11236 D2 -0.09946 0.00004 0.00000 0.00322 0.00320 -0.09626 D3 -0.91566 0.00150 0.00000 0.01646 0.01637 -0.89929 D4 2.15402 0.00655 0.00000 0.02127 0.02125 2.17528 D5 1.23475 -0.00233 0.00000 0.01606 0.01587 1.25061 D6 -1.97875 0.00272 0.00000 0.02087 0.02075 -1.95800 D7 3.05772 -0.00870 0.00000 -0.00774 -0.00786 3.04987 D8 -1.15657 -0.00129 0.00000 -0.00823 -0.00832 -1.16489 D9 0.87774 -0.00841 0.00000 -0.01328 -0.01324 0.86449 D10 -0.95997 -0.00215 0.00000 0.00927 0.00920 -0.95077 D11 1.10892 0.00526 0.00000 0.00878 0.00874 1.11766 D12 -3.13996 -0.00186 0.00000 0.00373 0.00382 -3.13615 D13 0.88817 -0.00209 0.00000 -0.01112 -0.01085 0.87732 D14 2.95706 0.00532 0.00000 -0.01161 -0.01131 2.94575 D15 -1.29182 -0.00180 0.00000 -0.01666 -0.01624 -1.30805 D16 -2.99198 -0.00869 0.00000 -0.00420 -0.00427 -2.99625 D17 -1.17480 0.02167 0.00000 -0.01916 -0.01924 -1.19404 D18 0.74174 0.02108 0.00000 -0.03703 -0.03705 0.70468 D19 1.36752 -0.02078 0.00000 0.01476 0.01476 1.38228 D20 -3.09848 0.00958 0.00000 -0.00020 -0.00022 -3.09870 D21 -1.18195 0.00899 0.00000 -0.01807 -0.01803 -1.19997 D22 -0.49880 -0.03771 0.00000 0.03663 0.03656 -0.46225 D23 1.31838 -0.00736 0.00000 0.02167 0.02158 1.33996 D24 -3.04827 -0.00795 0.00000 0.00380 0.00377 -3.04450 D25 -3.11337 0.00513 0.00000 0.00146 0.00156 -3.11182 D26 0.10012 0.00005 0.00000 -0.00328 -0.00326 0.09686 D27 0.91596 -0.00146 0.00000 -0.01663 -0.01655 0.89941 D28 -2.15373 -0.00654 0.00000 -0.02137 -0.02136 -2.17510 D29 -1.22619 0.00207 0.00000 -0.01521 -0.01501 -1.24120 D30 1.98730 -0.00301 0.00000 -0.01995 -0.01982 1.96748 D31 -0.87801 0.00842 0.00000 0.01348 0.01344 -0.86457 D32 1.15619 0.00127 0.00000 0.00839 0.00848 1.16467 D33 -3.05809 0.00869 0.00000 0.00793 0.00805 -3.05004 D34 3.13926 0.00176 0.00000 -0.00356 -0.00365 3.13560 D35 -1.10973 -0.00539 0.00000 -0.00866 -0.00861 -1.11834 D36 0.95918 0.00203 0.00000 -0.00911 -0.00905 0.95013 D37 1.28306 0.00208 0.00000 0.01583 0.01540 1.29847 D38 -2.96593 -0.00507 0.00000 0.01074 0.01044 -2.95548 D39 -0.89701 0.00235 0.00000 0.01028 0.01001 -0.88701 D40 1.17228 -0.02171 0.00000 0.01902 0.01911 1.19139 D41 2.99213 0.00858 0.00000 0.00421 0.00428 2.99642 D42 -0.74579 -0.02110 0.00000 0.03686 0.03690 -0.70888 D43 3.09820 -0.00961 0.00000 0.00021 0.00022 3.09842 D44 -1.36513 0.02068 0.00000 -0.01460 -0.01460 -1.37974 D45 1.18013 -0.00900 0.00000 0.01805 0.01802 1.19815 D46 -1.31687 0.00738 0.00000 -0.02166 -0.02159 -1.33846 D47 0.50298 0.03767 0.00000 -0.03647 -0.03641 0.46657 D48 3.04824 0.00799 0.00000 -0.00382 -0.00379 3.04445 D49 -0.00022 -0.00005 0.00000 0.00007 0.00007 -0.00015 D50 -3.05997 -0.00681 0.00000 -0.00447 -0.00460 -3.06457 D51 3.05954 0.00674 0.00000 0.00453 0.00466 3.06420 D52 -0.00020 -0.00002 0.00000 -0.00001 -0.00001 -0.00021 D53 0.00020 0.00001 0.00000 -0.00009 -0.00009 0.00011 D54 -2.00871 -0.00078 0.00000 0.00819 0.00816 -2.00056 D55 2.08911 0.00264 0.00000 -0.00140 -0.00151 2.08760 D56 -2.08885 -0.00264 0.00000 0.00127 0.00139 -2.08746 D57 2.18543 -0.00343 0.00000 0.00955 0.00963 2.19506 D58 0.00007 -0.00001 0.00000 -0.00003 -0.00003 0.00003 D59 2.00898 0.00079 0.00000 -0.00830 -0.00827 2.00071 D60 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00004 D61 -2.18529 0.00342 0.00000 -0.00961 -0.00969 -2.19499 D62 2.29346 -0.01186 0.00000 0.00654 0.00673 2.30019 D63 0.42669 -0.01558 0.00000 0.01990 0.01997 0.44667 D64 -1.76420 -0.03202 0.00000 0.00524 0.00513 -1.75908 D65 -1.14642 0.01724 0.00000 0.00428 0.00444 -1.14198 D66 -3.01318 0.01352 0.00000 0.01763 0.01768 -2.99550 D67 1.07911 -0.00292 0.00000 0.00297 0.00283 1.08194 D68 -0.70047 0.01638 0.00000 -0.02655 -0.02650 -0.72697 D69 2.69637 -0.00221 0.00000 -0.02647 -0.02639 2.66998 D70 0.00017 0.00004 0.00000 -0.00002 -0.00002 0.00015 D71 -1.92803 -0.00199 0.00000 0.01455 0.01451 -1.91352 D72 1.84021 0.00839 0.00000 -0.02820 -0.02807 1.81214 D73 1.92847 0.00213 0.00000 -0.01456 -0.01452 1.91395 D74 0.00026 0.00011 0.00000 0.00002 0.00002 0.00028 D75 -2.51468 0.01048 0.00000 -0.04274 -0.04257 -2.55724 D76 -1.84008 -0.00837 0.00000 0.02814 0.02801 -1.81207 D77 2.51490 -0.01040 0.00000 0.04271 0.04255 2.55745 D78 -0.00004 -0.00003 0.00000 -0.00004 -0.00004 -0.00007 D79 -2.30202 0.01236 0.00000 -0.00742 -0.00762 -2.30965 D80 1.13731 -0.01685 0.00000 -0.00513 -0.00530 1.13201 D81 -0.42718 0.01541 0.00000 -0.01994 -0.02001 -0.44720 D82 3.01214 -0.01379 0.00000 -0.01764 -0.01769 2.99446 D83 1.76446 0.03214 0.00000 -0.00516 -0.00504 1.75942 D84 -1.07940 0.00293 0.00000 -0.00287 -0.00272 -1.08211 D85 0.70061 -0.01635 0.00000 0.02657 0.02652 0.72713 D86 -2.69574 0.00235 0.00000 0.02646 0.02638 -2.66936 Item Value Threshold Converged? Maximum Force 0.141586 0.000450 NO RMS Force 0.023007 0.000300 NO Maximum Displacement 0.080582 0.001800 NO RMS Displacement 0.026142 0.001200 NO Predicted change in Energy= 5.677704D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.082756 1.275721 -0.039964 2 6 0 -1.082766 -1.275695 -0.040181 3 6 0 -2.166852 -0.838846 -0.952839 4 6 0 -2.166782 0.839188 -0.952831 5 1 0 -1.091735 2.356973 -0.087482 6 1 0 -1.091348 -2.356919 -0.088028 7 1 0 -2.814817 -1.552239 -1.417869 8 1 0 -2.814528 1.552711 -1.417949 9 6 0 -0.624567 0.996307 1.405969 10 1 0 0.308264 1.504510 1.604717 11 1 0 -1.373189 1.379993 2.085037 12 6 0 -0.624703 -0.996336 1.405837 13 1 0 -1.373475 -1.379805 2.084885 14 1 0 0.308008 -1.504782 1.604538 15 6 0 1.956078 1.007182 -0.201220 16 6 0 0.809863 0.780709 -1.156570 17 6 0 0.810497 -0.758281 -1.156847 18 6 0 1.956501 -0.984556 -0.201368 19 8 0 2.791891 0.011470 -0.180404 20 1 0 0.512101 1.075501 -2.148105 21 1 0 0.512927 -1.053230 -2.148393 22 8 0 2.345068 2.019107 0.297357 23 8 0 2.345535 -1.996273 0.297624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.551416 0.000000 3 C 2.545584 1.482911 0.000000 4 C 1.482903 2.545732 1.678033 0.000000 5 H 1.082333 3.632987 3.481088 2.051397 0.000000 6 H 3.632968 1.082316 2.051623 3.481313 4.713892 7 H 3.591102 2.230359 1.070066 2.520939 4.474470 8 H 2.230382 3.591257 2.520983 1.070059 2.320559 9 C 1.542314 2.731903 3.363095 2.822597 2.073657 10 H 2.166162 3.517129 4.261292 3.620713 2.355892 11 H 2.147290 3.413734 3.844715 3.186048 2.398655 12 C 2.731738 1.542346 2.822477 3.363104 3.700378 13 H 3.413402 2.147383 3.185883 3.844604 4.331519 14 H 3.517074 2.166064 3.620578 4.261328 4.442450 15 C 3.054934 3.804213 4.579443 4.194176 3.335271 16 C 2.252521 3.009513 3.394892 2.984183 2.691400 17 C 2.994828 2.258120 2.985418 3.384925 3.803529 18 C 3.791040 3.057432 4.193802 4.570799 4.524437 19 O 4.078105 4.085270 5.090071 5.086276 4.537904 20 H 2.651021 3.537664 3.502880 2.942947 2.908716 21 H 3.523590 2.653354 2.942197 3.491626 4.295554 22 O 3.523689 4.766519 5.485281 4.828247 3.474748 23 O 4.751114 3.519460 4.823374 5.473982 5.560025 6 7 8 9 10 6 H 0.000000 7 H 2.320848 0.000000 8 H 4.474735 3.104951 0.000000 9 C 3.700545 4.389345 3.616633 0.000000 10 H 4.442401 5.313509 4.346339 1.080715 0.000000 11 H 4.331992 4.790264 3.791860 1.081103 1.753139 12 C 2.073783 3.616482 4.389390 1.992643 2.676604 13 H 2.399145 3.791634 4.790212 2.582188 3.373140 14 H 2.355655 4.346174 5.313560 2.676672 3.009292 15 C 4.540572 5.549082 4.953455 3.040214 2.494801 16 C 3.821137 4.318475 3.714905 2.944602 2.898309 17 C 2.704632 3.720404 4.306932 3.421405 3.605371 18 C 3.344489 4.956572 5.538999 3.628948 3.489137 19 O 4.549433 5.950771 5.944651 3.893414 3.403562 20 H 4.312363 4.301935 3.439086 3.732255 3.782760 21 H 2.918631 3.443335 4.289107 4.257698 4.546401 22 O 5.577372 6.505454 5.457218 3.330747 2.474383 23 O 3.477206 5.456127 6.493438 4.359526 4.256107 11 12 13 14 15 11 H 0.000000 12 C 2.582341 0.000000 13 H 2.759797 1.081116 0.000000 14 H 3.373312 1.080718 1.753208 0.000000 15 C 4.055857 3.641037 4.691471 3.505261 0.000000 16 C 3.953843 3.432462 4.465625 3.619259 1.509236 17 C 4.455392 2.946832 3.957884 2.904308 2.311372 18 C 4.680339 3.040700 4.058560 2.499891 1.991739 19 O 4.934873 3.899353 4.941402 3.413900 1.300177 20 H 4.643977 4.267943 5.244247 4.558710 2.424892 21 H 5.234495 3.732290 4.646053 3.785549 3.181111 22 O 4.174890 4.375062 5.345598 4.275059 1.193266 23 O 5.331316 3.324203 4.171974 2.470041 3.069408 16 17 18 19 20 16 C 0.000000 17 C 1.538990 0.000000 18 C 2.311568 1.509127 0.000000 19 O 2.339457 2.339205 1.300148 0.000000 20 H 1.076433 2.105799 3.181181 3.193971 0.000000 21 H 2.105996 1.076433 2.424774 3.193782 2.128731 22 O 2.450385 3.490487 3.069480 2.111519 3.198507 23 O 3.490644 2.450398 1.193278 2.111581 4.333459 21 22 23 21 H 0.000000 22 O 4.333324 0.000000 23 O 3.198560 4.015380 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 1.471679 -1.278103 0.121514 2 6 0 1.486839 1.273259 0.114622 3 6 0 2.612258 0.827480 -0.741963 4 6 0 2.602232 -0.850517 -0.737567 5 1 0 1.476589 -2.359523 0.077330 6 1 0 1.504199 2.354270 0.064431 7 1 0 3.286718 1.535751 -1.176127 8 1 0 3.268011 -1.569133 -1.168096 9 6 0 0.943983 -0.991835 1.542190 10 1 0 -0.000559 -1.494042 1.695727 11 1 0 1.655703 -1.377877 2.258577 12 6 0 0.955949 1.000765 1.536850 13 1 0 1.672371 1.381860 2.251217 14 1 0 0.017561 1.515185 1.687685 15 6 0 -1.553765 -0.992426 -0.191060 16 6 0 -0.360240 -0.775378 -1.088936 17 6 0 -0.351728 0.763582 -1.093272 18 6 0 -1.542362 0.999273 -0.196441 19 8 0 -2.383659 0.008171 -0.214357 20 1 0 -0.015406 -1.074774 -2.063697 21 1 0 -0.003586 1.053917 -2.069596 22 8 0 -1.973010 -2.000624 0.290243 23 8 0 -1.949665 2.014674 0.279980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2508558 0.7507325 0.6192610 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 795.9155395337 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= 5.26D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000230 -0.001694 0.000186 Ang= 0.20 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) = -605.293129283 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0038 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 -0.014540777 0.052135633 -0.045798628 2 6 -0.014718657 -0.050885255 -0.045726009 3 6 0.048035548 0.149917715 0.067484305 4 6 0.047964024 -0.149885049 0.067342757 5 1 0.009324071 0.005092774 -0.006385871 6 1 0.009658202 -0.005056940 -0.006619608 7 1 0.004428032 0.006252739 -0.010594593 8 1 0.004416225 -0.006267877 -0.010562675 9 6 -0.011161974 -0.096341981 -0.019386367 10 1 0.000892979 -0.010958613 -0.001008519 11 1 -0.003359804 -0.010906542 0.001272535 12 6 -0.011218171 0.096207662 -0.019329680 13 1 -0.003358725 0.010890948 0.001294125 14 1 0.000949844 0.011015230 -0.001079966 15 6 0.009797985 0.174266225 -0.055498162 16 6 -0.048530942 -0.107220671 0.029996460 17 6 -0.047737403 0.105952958 0.029610355 18 6 0.009793181 -0.174260420 -0.055720574 19 8 0.025508451 0.000072173 0.016824056 20 1 0.016042531 0.035729274 0.015289131 21 1 0.016157879 -0.035718085 0.015266661 22 8 -0.024201910 0.026314534 0.016646996 23 8 -0.024140589 -0.026346431 0.016683273 ------------------------------------------------------------------- Cartesian Forces: Max 0.174266225 RMS 0.052900355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.134775310 RMS 0.024107899 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 --- -0.09022 0.00349 0.00364 0.00493 0.00684 Eigenvalues --- 0.01032 0.01111 0.01266 0.02170 0.02668 Eigenvalues --- 0.02681 0.02851 0.03020 0.03669 0.03782 Eigenvalues --- 0.03848 0.04514 0.05067 0.05470 0.05689 Eigenvalues --- 0.06057 0.06092 0.06472 0.06596 0.06793 Eigenvalues --- 0.07113 0.07570 0.08927 0.09428 0.10304 Eigenvalues --- 0.11186 0.12047 0.13464 0.13980 0.15912 Eigenvalues --- 0.15934 0.16903 0.19513 0.20933 0.22327 Eigenvalues --- 0.23954 0.24537 0.25918 0.26329 0.27316 Eigenvalues --- 0.28008 0.28481 0.30481 0.30694 0.35598 Eigenvalues --- 0.35605 0.35824 0.35825 0.35879 0.35885 Eigenvalues --- 0.36019 0.36021 0.37070 0.37070 0.54504 Eigenvalues --- 0.55436 1.10297 1.103411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R14 R5 1 0.56191 0.55914 0.28675 0.16756 -0.16169 R1 A8 A2 R20 D75 1 -0.16156 0.11457 0.11440 -0.10860 -0.10281 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.12405 -0.16156 -0.08292 -0.09022 2 R2 0.00949 0.00678 0.00009 0.00349 3 R3 -0.03739 -0.01511 -0.00008 0.00364 4 R4 -0.14270 0.55914 -0.01622 0.00493 5 R5 -0.12403 -0.16169 0.00003 0.00684 6 R6 0.00943 0.00685 -0.03457 0.01032 7 R7 -0.03725 -0.01523 -0.00021 0.01111 8 R8 -0.14180 0.56191 0.00012 0.01266 9 R9 -0.39874 0.28675 -0.01037 0.02170 10 R10 -0.00447 -0.00033 -0.00305 0.02668 11 R11 -0.00450 -0.00034 0.00403 0.02681 12 R12 -0.00940 -0.00035 0.00143 0.02851 13 R13 -0.00114 -0.00174 0.05420 0.03020 14 R14 -0.32892 0.16756 0.00062 0.03669 15 R15 -0.00109 -0.00176 -0.00140 0.03782 16 R16 -0.00939 -0.00031 -0.03530 0.03848 17 R17 -0.02565 -0.00525 0.02199 0.04514 18 R18 0.15052 0.01187 -0.00016 0.05067 19 R19 0.01442 0.00735 0.00021 0.05470 20 R20 0.01087 -0.10860 0.00956 0.05689 21 R21 -0.01663 -0.00702 0.00460 0.06057 22 R22 -0.02603 -0.00536 -0.00117 0.06092 23 R23 -0.01663 -0.00707 0.00001 0.06472 24 R24 0.15044 0.01193 -0.02022 0.06596 25 R25 0.01446 0.00738 -0.00016 0.06793 26 A1 0.05893 -0.02857 0.00010 0.07113 27 A2 -0.09764 0.11440 -0.00204 0.07570 28 A3 -0.01153 -0.01260 -0.00024 0.08927 29 A4 0.06219 -0.01407 0.00725 0.09428 30 A5 -0.04466 -0.02240 0.02145 0.10304 31 A6 0.02997 -0.07253 -0.02559 0.11186 32 A7 0.05954 -0.02870 0.00059 0.12047 33 A8 -0.09820 0.11457 -0.08228 0.13464 34 A9 -0.01152 -0.01328 0.00091 0.13980 35 A10 0.06247 -0.01416 -0.00001 0.15912 36 A11 -0.04613 -0.01978 0.01129 0.15934 37 A12 0.02962 -0.07269 0.00074 0.16903 38 A13 0.06405 -0.02676 -0.00022 0.19513 39 A14 -0.00567 0.00582 0.09265 0.20933 40 A15 -0.05334 0.02144 -0.03443 0.22327 41 A16 0.06372 -0.02700 0.00023 0.23954 42 A17 -0.00554 0.00604 0.10725 0.24537 43 A18 -0.05314 0.02147 -0.00001 0.25918 44 A19 -0.00116 0.00962 -0.05327 0.26329 45 A20 0.00173 -0.01067 -0.03862 0.27316 46 A21 0.03699 -0.01998 -0.00007 0.28008 47 A22 0.03758 0.00899 -0.00003 0.28481 48 A23 -0.03629 0.01537 -0.14232 0.30481 49 A24 -0.03773 -0.00708 -0.00812 0.30694 50 A25 0.03725 -0.01995 -0.00710 0.35598 51 A26 0.00189 -0.01081 -0.00003 0.35605 52 A27 -0.00151 0.00978 -0.00114 0.35824 53 A28 -0.03809 -0.00724 -0.00085 0.35825 54 A29 -0.03616 0.01535 -0.01437 0.35879 55 A30 0.03774 0.00911 -0.00007 0.35885 56 A31 -0.12298 -0.03152 0.00899 0.36019 57 A32 0.01760 -0.00128 0.00028 0.36021 58 A33 0.15779 0.03238 -0.00320 0.37070 59 A34 -0.01688 -0.03533 -0.00036 0.37070 60 A35 -0.00808 -0.01257 0.15484 0.54504 61 A36 -0.00885 -0.05322 0.00003 0.55436 62 A37 0.08285 0.01727 0.03176 1.10297 63 A38 -0.06633 0.08170 0.00011 1.10341 64 A39 0.02915 -0.01817 0.000001000.00000 65 A40 -0.01037 -0.01041 0.000001000.00000 66 A41 -0.01746 -0.03607 0.000001000.00000 67 A42 -0.00889 -0.05360 0.000001000.00000 68 A43 0.08339 0.01724 0.000001000.00000 69 A44 0.02964 -0.01808 0.000001000.00000 70 A45 -0.06641 0.08177 0.000001000.00000 71 A46 -0.12331 -0.03148 0.000001000.00000 72 A47 0.01791 -0.00128 0.000001000.00000 73 A48 0.15797 0.03228 0.000001000.00000 74 A49 0.15279 -0.01969 0.000001000.00000 75 D1 -0.04132 -0.00993 0.000001000.00000 76 D2 0.02478 -0.00219 0.000001000.00000 77 D3 0.05408 0.06158 0.000001000.00000 78 D4 0.12018 0.06932 0.000001000.00000 79 D5 -0.00872 0.02886 0.000001000.00000 80 D6 0.05737 0.03660 0.000001000.00000 81 D7 -0.08699 -0.04082 0.000001000.00000 82 D8 -0.04103 -0.03071 0.000001000.00000 83 D9 -0.06535 -0.05190 0.000001000.00000 84 D10 0.00816 0.02392 0.000001000.00000 85 D11 0.05411 0.03403 0.000001000.00000 86 D12 0.02979 0.01283 0.000001000.00000 87 D13 -0.01518 -0.02384 0.000001000.00000 88 D14 0.03077 -0.01373 0.000001000.00000 89 D15 0.00645 -0.03493 0.000001000.00000 90 D16 -0.02020 -0.04145 0.000001000.00000 91 D17 0.06191 -0.03798 0.000001000.00000 92 D18 0.08804 -0.07604 0.000001000.00000 93 D19 -0.06493 0.00080 0.000001000.00000 94 D20 0.01718 0.00427 0.000001000.00000 95 D21 0.04331 -0.03379 0.000001000.00000 96 D22 -0.12738 0.04042 0.000001000.00000 97 D23 -0.04527 0.04389 0.000001000.00000 98 D24 -0.01914 0.00583 0.000001000.00000 99 D25 0.04240 0.00924 0.000001000.00000 100 D26 -0.02366 0.00171 0.000001000.00000 101 D27 -0.05378 -0.06217 0.000001000.00000 102 D28 -0.11984 -0.06971 0.000001000.00000 103 D29 0.00837 -0.02700 0.000001000.00000 104 D30 -0.05770 -0.03454 0.000001000.00000 105 D31 0.06524 0.05257 0.000001000.00000 106 D32 0.04070 0.03115 0.000001000.00000 107 D33 0.08674 0.04142 0.000001000.00000 108 D34 -0.03080 -0.01204 0.000001000.00000 109 D35 -0.05533 -0.03347 0.000001000.00000 110 D36 -0.00929 -0.02320 0.000001000.00000 111 D37 -0.00593 0.03316 0.000001000.00000 112 D38 -0.03047 0.01174 0.000001000.00000 113 D39 0.01557 0.02201 0.000001000.00000 114 D40 -0.06241 0.03777 0.000001000.00000 115 D41 0.01926 0.04145 0.000001000.00000 116 D42 -0.08844 0.07582 0.000001000.00000 117 D43 -0.01753 -0.00413 0.000001000.00000 118 D44 0.06415 -0.00045 0.000001000.00000 119 D45 -0.04356 0.03392 0.000001000.00000 120 D46 0.04514 -0.04401 0.000001000.00000 121 D47 0.12681 -0.04033 0.000001000.00000 122 D48 0.01911 -0.00596 0.000001000.00000 123 D49 -0.00034 0.00019 0.000001000.00000 124 D50 -0.07991 -0.00751 0.000001000.00000 125 D51 0.07919 0.00766 0.000001000.00000 126 D52 -0.00037 -0.00005 0.000001000.00000 127 D53 0.00019 -0.00024 0.000001000.00000 128 D54 -0.00631 0.02476 0.000001000.00000 129 D55 0.00642 0.00551 0.000001000.00000 130 D56 -0.00624 -0.00579 0.000001000.00000 131 D57 -0.01273 0.01921 0.000001000.00000 132 D58 0.00000 -0.00004 0.000001000.00000 133 D59 0.00651 -0.02504 0.000001000.00000 134 D60 0.00001 -0.00003 0.000001000.00000 135 D61 0.01274 -0.01928 0.000001000.00000 136 D62 -0.06412 0.01630 0.000001000.00000 137 D63 -0.08121 0.03227 0.000001000.00000 138 D64 -0.19309 -0.04488 0.000001000.00000 139 D65 0.17405 0.01914 0.000001000.00000 140 D66 0.15695 0.03511 0.000001000.00000 141 D67 0.04507 -0.04204 0.000001000.00000 142 D68 0.08021 -0.04722 0.000001000.00000 143 D69 -0.10439 -0.04528 0.000001000.00000 144 D70 0.00029 -0.00016 0.000001000.00000 145 D71 -0.00405 0.03525 0.000001000.00000 146 D72 -0.00375 -0.06764 0.000001000.00000 147 D73 0.00490 -0.03533 0.000001000.00000 148 D74 0.00057 0.00008 0.000001000.00000 149 D75 0.00086 -0.10281 0.000001000.00000 150 D76 0.00387 0.06736 0.000001000.00000 151 D77 -0.00046 0.10277 0.000001000.00000 152 D78 -0.00017 -0.00012 0.000001000.00000 153 D79 0.06560 -0.01847 0.000001000.00000 154 D80 -0.17360 -0.02107 0.000001000.00000 155 D81 0.08021 -0.03242 0.000001000.00000 156 D82 -0.15898 -0.03501 0.000001000.00000 157 D83 0.19372 0.04510 0.000001000.00000 158 D84 -0.04547 0.04250 0.000001000.00000 159 D85 -0.07990 0.04731 0.000001000.00000 160 D86 0.10563 0.04517 0.000001000.00000 RFO step: Lambda0=4.928599976D-02 Lambda=-1.90943953D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.02718576 RMS(Int)= 0.00052847 Iteration 2 RMS(Cart)= 0.00051155 RMS(Int)= 0.00017502 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00017502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80228 -0.06698 0.00000 -0.09451 -0.09448 2.70780 R2 2.04531 0.00529 0.00000 0.00546 0.00546 2.05077 R3 2.91455 -0.01538 0.00000 -0.01745 -0.01746 2.89710 R4 4.25665 -0.03566 0.00000 0.14033 0.14032 4.39696 R5 2.80230 -0.06703 0.00000 -0.09455 -0.09452 2.70778 R6 2.04528 0.00527 0.00000 0.00546 0.00546 2.05074 R7 2.91461 -0.01537 0.00000 -0.01745 -0.01746 2.89715 R8 4.26723 -0.03579 0.00000 0.14130 0.14128 4.40851 R9 3.17102 -0.13478 0.00000 -0.03469 -0.03458 3.13644 R10 2.02213 -0.00225 0.00000 -0.00167 -0.00167 2.02046 R11 2.02212 -0.00226 0.00000 -0.00168 -0.00168 2.02044 R12 2.04226 -0.00457 0.00000 -0.00339 -0.00339 2.03887 R13 2.04299 -0.00074 0.00000 -0.00097 -0.00097 2.04202 R14 3.76555 -0.08175 0.00000 -0.04367 -0.04371 3.72184 R15 2.04301 -0.00072 0.00000 -0.00096 -0.00096 2.04206 R16 2.04226 -0.00456 0.00000 -0.00338 -0.00338 2.03888 R17 2.85204 -0.00850 0.00000 -0.01003 -0.00999 2.84206 R18 2.45698 0.10077 0.00000 0.05739 0.05722 2.51420 R19 2.25495 0.02138 0.00000 0.00800 0.00800 2.26295 R20 2.90827 0.00786 0.00000 -0.03272 -0.03258 2.87569 R21 2.03416 -0.00874 0.00000 -0.00803 -0.00803 2.02614 R22 2.85184 -0.00864 0.00000 -0.01018 -0.01014 2.84170 R23 2.03416 -0.00874 0.00000 -0.00804 -0.00804 2.02612 R24 2.45692 0.10072 0.00000 0.05738 0.05721 2.51413 R25 2.25497 0.02144 0.00000 0.00803 0.00803 2.26300 A1 1.83485 0.01189 0.00000 0.00734 0.00714 1.84199 A2 2.40530 -0.03266 0.00000 0.00443 0.00416 2.40946 A3 1.81766 0.00434 0.00000 -0.00532 -0.00526 1.81240 A4 1.79734 0.01553 0.00000 0.01305 0.01286 1.81020 A5 1.77700 -0.00755 0.00000 -0.01700 -0.01692 1.76008 A6 1.74702 0.01168 0.00000 -0.01237 -0.01235 1.73467 A7 1.83515 0.01198 0.00000 0.00744 0.00724 1.84239 A8 2.40501 -0.03272 0.00000 0.00436 0.00409 2.40910 A9 1.81428 0.00428 0.00000 -0.00555 -0.00550 1.80878 A10 1.79748 0.01554 0.00000 0.01307 0.01287 1.81035 A11 1.78615 -0.00789 0.00000 -0.01655 -0.01647 1.76967 A12 1.74479 0.01165 0.00000 -0.01251 -0.01249 1.73231 A13 1.86979 0.02135 0.00000 0.01159 0.01167 1.88146 A14 2.11034 -0.00344 0.00000 -0.00027 -0.00037 2.10997 A15 2.30058 -0.01746 0.00000 -0.01029 -0.01039 2.29019 A16 1.86964 0.02129 0.00000 0.01143 0.01151 1.88114 A17 2.11040 -0.00341 0.00000 -0.00017 -0.00026 2.11014 A18 2.30068 -0.01743 0.00000 -0.01023 -0.01033 2.29035 A19 1.92159 0.00099 0.00000 0.00359 0.00369 1.92528 A20 1.89532 0.00121 0.00000 -0.00323 -0.00317 1.89216 A21 1.75288 0.00473 0.00000 0.00367 0.00341 1.75629 A22 1.89157 0.00554 0.00000 0.01207 0.01201 1.90358 A23 2.06045 -0.00291 0.00000 -0.00347 -0.00341 2.05704 A24 1.93360 -0.00938 0.00000 -0.01351 -0.01346 1.92014 A25 1.75301 0.00478 0.00000 0.00375 0.00349 1.75651 A26 1.89540 0.00121 0.00000 -0.00325 -0.00319 1.89221 A27 1.92142 0.00096 0.00000 0.00356 0.00366 1.92508 A28 1.93339 -0.00944 0.00000 -0.01365 -0.01360 1.91979 A29 2.06054 -0.00290 0.00000 -0.00346 -0.00340 2.05714 A30 1.89166 0.00557 0.00000 0.01216 0.01210 1.90375 A31 1.96431 -0.04653 0.00000 -0.05134 -0.05123 1.91308 A32 2.26440 -0.00129 0.00000 0.00249 0.00207 2.26647 A33 2.01883 0.05334 0.00000 0.05957 0.05929 2.07812 A34 1.86644 -0.00735 0.00000 -0.01636 -0.01642 1.85002 A35 1.79281 -0.00595 0.00000 -0.00712 -0.00710 1.78571 A36 1.73555 0.01093 0.00000 -0.01478 -0.01480 1.72075 A37 1.72122 0.03560 0.00000 0.03354 0.03377 1.75499 A38 2.42199 -0.02703 0.00000 0.00186 0.00094 2.42292 A39 1.84815 -0.00359 0.00000 0.00025 -0.00022 1.84793 A40 1.80154 -0.00654 0.00000 -0.00714 -0.00711 1.79443 A41 1.86423 -0.00764 0.00000 -0.01678 -0.01685 1.84738 A42 1.73245 0.01108 0.00000 -0.01486 -0.01487 1.71758 A43 1.72150 0.03582 0.00000 0.03371 0.03393 1.75544 A44 1.84841 -0.00358 0.00000 0.00037 -0.00010 1.84830 A45 2.42196 -0.02706 0.00000 0.00185 0.00091 2.42287 A46 1.96413 -0.04663 0.00000 -0.05142 -0.05131 1.91283 A47 2.26459 -0.00121 0.00000 0.00257 0.00215 2.26673 A48 2.01895 0.05337 0.00000 0.05958 0.05929 2.07824 A49 1.74506 0.03313 0.00000 0.04176 0.04163 1.78669 D1 3.11236 -0.00541 0.00000 -0.01185 -0.01187 3.10049 D2 -0.09626 0.00003 0.00000 0.00165 0.00168 -0.09458 D3 -0.89929 0.00306 0.00000 0.03178 0.03181 -0.86748 D4 2.17528 0.00849 0.00000 0.04529 0.04536 2.22064 D5 1.25061 -0.00281 0.00000 0.00608 0.00605 1.25667 D6 -1.95800 0.00263 0.00000 0.01958 0.01960 -1.93840 D7 3.04987 -0.00968 0.00000 -0.03312 -0.03318 3.01668 D8 -1.16489 -0.00166 0.00000 -0.01832 -0.01834 -1.18323 D9 0.86449 -0.00950 0.00000 -0.03292 -0.03297 0.83152 D10 -0.95077 -0.00183 0.00000 0.00837 0.00841 -0.94236 D11 1.11766 0.00619 0.00000 0.02317 0.02326 1.14092 D12 -3.13615 -0.00164 0.00000 0.00857 0.00863 -3.12752 D13 0.87732 -0.00267 0.00000 -0.00990 -0.00994 0.86738 D14 2.94575 0.00536 0.00000 0.00490 0.00490 2.95065 D15 -1.30805 -0.00248 0.00000 -0.00970 -0.00973 -1.31778 D16 -2.99625 -0.01193 0.00000 -0.02096 -0.02101 -3.01726 D17 -1.19404 0.02241 0.00000 0.00798 0.00812 -1.18592 D18 0.70468 0.02034 0.00000 0.00209 0.00192 0.70660 D19 1.38228 -0.02352 0.00000 -0.02145 -0.02147 1.36082 D20 -3.09870 0.01083 0.00000 0.00748 0.00767 -3.09103 D21 -1.19997 0.00876 0.00000 0.00159 0.00146 -1.19851 D22 -0.46225 -0.04110 0.00000 -0.02771 -0.02777 -0.49002 D23 1.33996 -0.00676 0.00000 0.00122 0.00136 1.34132 D24 -3.04450 -0.00883 0.00000 -0.00467 -0.00484 -3.04934 D25 -3.11182 0.00551 0.00000 0.01179 0.01180 -3.10002 D26 0.09686 0.00005 0.00000 -0.00166 -0.00169 0.09517 D27 0.89941 -0.00303 0.00000 -0.03196 -0.03199 0.86742 D28 -2.17510 -0.00849 0.00000 -0.04541 -0.04548 -2.22058 D29 -1.24120 0.00255 0.00000 -0.00573 -0.00570 -1.24690 D30 1.96748 -0.00290 0.00000 -0.01917 -0.01919 1.94829 D31 -0.86457 0.00952 0.00000 0.03317 0.03322 -0.83135 D32 1.16467 0.00165 0.00000 0.01844 0.01846 1.18313 D33 -3.05004 0.00969 0.00000 0.03332 0.03338 -3.01666 D34 3.13560 0.00157 0.00000 -0.00845 -0.00851 3.12709 D35 -1.11834 -0.00631 0.00000 -0.02318 -0.02327 -1.14161 D36 0.95013 0.00173 0.00000 -0.00830 -0.00835 0.94178 D37 1.29847 0.00275 0.00000 0.00940 0.00943 1.30790 D38 -2.95548 -0.00513 0.00000 -0.00532 -0.00533 -2.96081 D39 -0.88701 0.00291 0.00000 0.00956 0.00960 -0.87741 D40 1.19139 -0.02246 0.00000 -0.00813 -0.00827 1.18312 D41 2.99642 0.01181 0.00000 0.02076 0.02081 3.01723 D42 -0.70888 -0.02038 0.00000 -0.00221 -0.00203 -0.71091 D43 3.09842 -0.01085 0.00000 -0.00750 -0.00768 3.09074 D44 -1.37974 0.02342 0.00000 0.02139 0.02140 -1.35833 D45 1.19815 -0.00878 0.00000 -0.00157 -0.00144 1.19671 D46 -1.33846 0.00680 0.00000 -0.00126 -0.00141 -1.33986 D47 0.46657 0.04107 0.00000 0.02763 0.02768 0.49425 D48 3.04445 0.00887 0.00000 0.00466 0.00484 3.04929 D49 -0.00015 -0.00005 0.00000 0.00000 0.00000 -0.00016 D50 -3.06457 -0.00736 0.00000 -0.01626 -0.01616 -3.08073 D51 3.06420 0.00729 0.00000 0.01619 0.01609 3.08029 D52 -0.00021 -0.00002 0.00000 -0.00007 -0.00007 -0.00029 D53 0.00011 0.00000 0.00000 -0.00005 -0.00005 0.00006 D54 -2.00056 -0.00022 0.00000 0.00689 0.00690 -1.99366 D55 2.08760 0.00313 0.00000 0.00529 0.00525 2.09285 D56 -2.08746 -0.00314 0.00000 -0.00537 -0.00533 -2.09278 D57 2.19506 -0.00336 0.00000 0.00157 0.00163 2.19669 D58 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00001 D59 2.00071 0.00022 0.00000 -0.00696 -0.00698 1.99374 D60 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D61 -2.19499 0.00335 0.00000 -0.00161 -0.00167 -2.19666 D62 2.30019 -0.01132 0.00000 -0.01412 -0.01420 2.28598 D63 0.44667 -0.01598 0.00000 -0.01456 -0.01433 0.43234 D64 -1.75908 -0.03602 0.00000 -0.06822 -0.06830 -1.82737 D65 -1.14198 0.01903 0.00000 0.03849 0.03826 -1.10372 D66 -2.99550 0.01436 0.00000 0.03805 0.03814 -2.95736 D67 1.08194 -0.00568 0.00000 -0.01561 -0.01583 1.06611 D68 -0.72697 0.01677 0.00000 0.00922 0.00935 -0.71762 D69 2.66998 -0.00181 0.00000 -0.02815 -0.02863 2.64135 D70 0.00015 0.00003 0.00000 0.00001 0.00001 0.00016 D71 -1.91352 -0.00117 0.00000 0.00925 0.00937 -1.90415 D72 1.81214 0.00864 0.00000 -0.01851 -0.01860 1.79355 D73 1.91395 0.00131 0.00000 -0.00908 -0.00920 1.90475 D74 0.00028 0.00011 0.00000 0.00015 0.00016 0.00044 D75 -2.55724 0.00993 0.00000 -0.02760 -0.02781 -2.58506 D76 -1.81207 -0.00864 0.00000 0.01843 0.01852 -1.79355 D77 2.55745 -0.00984 0.00000 0.02766 0.02788 2.58533 D78 -0.00007 -0.00003 0.00000 -0.00009 -0.00009 -0.00017 D79 -2.30965 0.01179 0.00000 0.01397 0.01407 -2.29558 D80 1.13201 -0.01864 0.00000 -0.03875 -0.03852 1.09349 D81 -0.44720 0.01579 0.00000 0.01429 0.01407 -0.43313 D82 2.99446 -0.01464 0.00000 -0.03843 -0.03852 2.95594 D83 1.75942 0.03613 0.00000 0.06847 0.06855 1.82797 D84 -1.08211 0.00570 0.00000 0.01575 0.01597 -1.06615 D85 0.72713 -0.01673 0.00000 -0.00914 -0.00927 0.71786 D86 -2.66936 0.00195 0.00000 0.02835 0.02884 -2.64052 Item Value Threshold Converged? Maximum Force 0.134775 0.000450 NO RMS Force 0.024108 0.000300 NO Maximum Displacement 0.109756 0.001800 NO RMS Displacement 0.027274 0.001200 NO Predicted change in Energy=-5.038547D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111515 1.267444 -0.027812 2 6 0 -1.111826 -1.267904 -0.027916 3 6 0 -2.148814 -0.829803 -0.914429 4 6 0 -2.148595 0.829930 -0.914531 5 1 0 -1.115535 2.350990 -0.087963 6 1 0 -1.115740 -2.351424 -0.088238 7 1 0 -2.791026 -1.534265 -1.398627 8 1 0 -2.790389 1.534617 -1.398927 9 6 0 -0.640472 0.984555 1.403418 10 1 0 0.293684 1.488587 1.596745 11 1 0 -1.389608 1.354509 2.088697 12 6 0 -0.640785 -0.984959 1.403336 13 1 0 -1.390162 -1.354386 2.088666 14 1 0 0.293167 -1.489407 1.596620 15 6 0 1.974025 1.048186 -0.217653 16 6 0 0.849728 0.772411 -1.177743 17 6 0 0.850454 -0.749339 -1.178081 18 6 0 1.974359 -1.025099 -0.217822 19 8 0 2.807862 0.011653 -0.196860 20 1 0 0.537543 1.065831 -2.160610 21 1 0 0.538420 -1.043003 -2.160913 22 8 0 2.312130 2.077188 0.293083 23 8 0 2.312306 -2.053903 0.293474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.535347 0.000000 3 C 2.502104 1.432893 0.000000 4 C 1.432908 2.502376 1.659733 0.000000 5 H 1.085222 3.619394 3.445019 2.015949 0.000000 6 H 3.619375 1.085206 2.016226 3.445369 4.702415 7 H 3.542523 2.183921 1.069183 2.497296 4.429483 8 H 2.184023 3.542791 2.497366 1.069169 2.278207 9 C 1.533077 2.710067 3.307478 2.769699 2.077751 10 H 2.159322 3.494742 4.200800 3.564416 2.359635 11 H 2.136474 3.381458 3.790300 3.141754 2.409551 12 C 2.709813 1.533107 2.769523 3.307540 3.684823 13 H 3.380993 2.136555 3.141548 3.790204 4.306152 14 H 3.494587 2.159209 3.564227 4.200882 4.423902 15 C 3.099140 3.862998 4.583682 4.186797 3.355518 16 C 2.326773 3.054944 3.409938 3.010404 2.746232 17 C 3.039713 2.332881 3.011909 3.399683 3.829557 18 C 3.848957 3.101540 4.186162 4.574416 4.578458 19 O 4.119114 4.126713 5.078542 5.074554 4.569179 20 H 2.703492 3.565827 3.516092 2.970471 2.946212 21 H 3.551137 2.706210 2.969916 3.504483 4.307189 22 O 3.532705 4.797515 5.459735 4.786653 3.459632 23 O 4.780911 3.527855 4.781112 5.447513 5.594521 6 7 8 9 10 6 H 0.000000 7 H 2.278476 0.000000 8 H 4.429861 3.068882 0.000000 9 C 3.685062 4.338294 3.574612 0.000000 10 H 4.423950 5.255980 4.299729 1.078921 0.000000 11 H 4.306738 4.740297 3.762731 1.080591 1.758825 12 C 2.077884 3.574391 4.338403 1.969515 2.651239 13 H 2.410042 3.762444 4.740282 2.549950 3.340632 14 H 2.359415 4.299507 5.256076 2.651320 2.977994 15 C 4.595732 5.547024 4.932714 3.076933 2.511880 16 C 3.848173 4.315628 3.725632 2.987992 2.918883 17 C 2.760499 3.731639 4.303599 3.448679 3.608042 18 C 3.365210 4.935833 5.536241 3.674843 3.526462 19 O 4.581549 5.931413 5.924930 3.924084 3.423368 20 H 4.325009 4.291910 3.446020 3.754547 3.788919 21 H 2.957059 3.450744 4.278518 4.266760 4.537492 22 O 5.613226 6.476626 5.403053 3.338345 2.473886 23 O 3.462040 5.401595 6.463682 4.379851 4.280488 11 12 13 14 15 11 H 0.000000 12 C 2.550209 0.000000 13 H 2.708895 1.080611 0.000000 14 H 3.340918 1.078931 1.758959 0.000000 15 C 4.089879 3.687617 4.733838 3.543480 0.000000 16 C 4.002886 3.460051 4.495531 3.622523 1.503951 17 C 4.485074 2.990489 4.007253 2.925275 2.327216 18 C 4.722164 3.077132 4.092471 2.516781 2.073285 19 O 4.964452 3.930271 4.971227 3.434158 1.330458 20 H 4.674811 4.277372 5.256410 4.550356 2.416376 21 H 5.246383 3.754699 4.677105 3.791897 3.195355 22 O 4.177243 4.396489 5.357871 4.300700 1.197502 23 O 5.342683 3.330942 4.173764 2.468555 3.162063 16 17 18 19 20 16 C 0.000000 17 C 1.521751 0.000000 18 C 2.327506 1.503763 0.000000 19 O 2.318442 2.318049 1.330422 0.000000 20 H 1.072186 2.087611 3.195442 3.181502 0.000000 21 H 2.087885 1.072176 2.416163 3.181222 2.108834 22 O 2.450386 3.505720 3.162166 2.179961 3.192587 23 O 3.505947 2.450382 1.197526 2.180028 4.347994 21 22 23 21 H 0.000000 22 O 4.347842 0.000000 23 O 3.192586 4.131090 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 1.500936 -1.270768 0.107501 2 6 0 1.517598 1.264516 0.100884 3 6 0 2.578646 0.817369 -0.752004 4 6 0 2.567729 -0.842323 -0.747842 5 1 0 1.499827 -2.354481 0.050290 6 1 0 1.530361 2.347818 0.037924 7 1 0 3.240048 1.516385 -1.217918 8 1 0 3.219632 -1.552420 -1.210343 9 6 0 0.987711 -0.980923 1.522745 10 1 0 0.044796 -1.478461 1.688384 11 1 0 1.712906 -1.353737 2.231814 12 6 0 1.000726 0.988542 1.517606 13 1 0 1.730927 1.355089 2.224832 14 1 0 0.064518 1.499458 1.680613 15 6 0 -1.575784 -1.032402 -0.178243 16 6 0 -0.420592 -0.766450 -1.103808 17 6 0 -0.411495 0.755267 -1.108083 18 6 0 -1.562743 1.040835 -0.183756 19 8 0 -2.403164 0.009472 -0.185915 20 1 0 -0.080073 -1.064573 -2.075791 21 1 0 -0.067343 1.044214 -2.081546 22 8 0 -1.936142 -2.057811 0.324438 23 8 0 -1.909693 2.073182 0.314195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2284012 0.7514434 0.6142209 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 793.3488329246 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= 5.35D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.000076 -0.008227 0.000265 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) = -605.342703496 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0039 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 -0.029143453 0.065614742 -0.033187400 2 6 -0.029191298 -0.064583324 -0.033145894 3 6 0.041505878 0.131949712 0.060194778 4 6 0.041395509 -0.131942739 0.060160445 5 1 0.010096989 0.003708103 -0.004334326 6 1 0.010337924 -0.003672665 -0.004513440 7 1 0.004697074 0.006313949 -0.012119593 8 1 0.004680783 -0.006327859 -0.012086996 9 6 -0.005965776 -0.098516907 -0.019787712 10 1 0.001259475 -0.009765260 0.000623903 11 1 -0.002663553 -0.009107160 0.000778784 12 6 -0.005980129 0.098379550 -0.019727544 13 1 -0.002652625 0.009085807 0.000788206 14 1 0.001300771 0.009823565 0.000566676 15 6 0.009008140 0.130578261 -0.048854774 16 6 -0.028857600 -0.125326779 0.017495442 17 6 -0.028286272 0.124264590 0.017195378 18 6 0.008956002 -0.130550874 -0.049043352 19 8 0.012053825 0.000089206 0.032566753 20 1 0.009371642 0.038041815 0.014887881 21 1 0.009456750 -0.038026770 0.014877110 22 8 -0.015720155 0.002151101 0.008327432 23 8 -0.015659902 -0.002180064 0.008338244 ------------------------------------------------------------------- Cartesian Forces: Max 0.131949712 RMS 0.047696525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110387545 RMS 0.018254660 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 --- -0.15085 0.00340 0.00364 0.00415 0.00672 Eigenvalues --- 0.01095 0.01237 0.01254 0.02085 0.02520 Eigenvalues --- 0.02678 0.02698 0.02804 0.03673 0.03771 Eigenvalues --- 0.03952 0.04428 0.05125 0.05596 0.05729 Eigenvalues --- 0.06109 0.06186 0.06447 0.06550 0.06841 Eigenvalues --- 0.07184 0.07620 0.09010 0.09464 0.10212 Eigenvalues --- 0.11165 0.12110 0.12653 0.13939 0.15945 Eigenvalues --- 0.15945 0.17074 0.19578 0.21640 0.22618 Eigenvalues --- 0.24169 0.25208 0.25916 0.27202 0.28205 Eigenvalues --- 0.28507 0.29457 0.30062 0.31807 0.35600 Eigenvalues --- 0.35605 0.35824 0.35825 0.35885 0.35897 Eigenvalues --- 0.36020 0.36021 0.37070 0.37071 0.55762 Eigenvalues --- 0.57023 1.10341 1.108771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R20 R9 R1 1 0.57644 0.57393 -0.22988 0.18782 -0.18262 R5 D28 D4 A49 D75 1 -0.18261 -0.10216 0.10181 -0.09248 -0.09044 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.19492 -0.18262 -0.02630 -0.15085 2 R2 0.01278 0.00685 0.00018 0.00340 3 R3 -0.04521 -0.02096 -0.00013 0.00364 4 R4 0.03578 0.57393 -0.03244 0.00415 5 R5 -0.19495 -0.18261 0.00006 0.00672 6 R6 0.01274 0.00688 0.00006 0.01095 7 R7 -0.04514 -0.02106 -0.04119 0.01237 8 R8 0.03718 0.57644 0.00309 0.01254 9 R9 -0.32248 0.18782 -0.03224 0.02085 10 R10 -0.00489 0.00012 0.06632 0.02520 11 R11 -0.00493 0.00012 -0.00420 0.02678 12 R12 -0.01014 -0.00083 0.01660 0.02698 13 R13 -0.00192 -0.00277 -0.00130 0.02804 14 R14 -0.29545 0.01858 0.00038 0.03673 15 R15 -0.00188 -0.00280 -0.00039 0.03771 16 R16 -0.01012 -0.00084 -0.02751 0.03952 17 R17 -0.02865 0.00533 0.01533 0.04428 18 R18 0.17430 -0.02194 -0.00014 0.05125 19 R19 0.01905 -0.01807 0.00019 0.05596 20 R20 -0.03660 -0.22988 0.00901 0.05729 21 R21 -0.02047 -0.00533 0.00761 0.06109 22 R22 -0.02905 0.00516 -0.00096 0.06186 23 R23 -0.02049 -0.00540 0.00006 0.06447 24 R24 0.17424 -0.02177 -0.02002 0.06550 25 R25 0.01910 -0.01802 -0.00017 0.06841 26 A1 0.05270 0.00570 0.00017 0.07184 27 A2 -0.07787 0.06494 -0.00562 0.07620 28 A3 -0.01240 -0.01488 -0.00030 0.09010 29 A4 0.06239 -0.00298 0.00735 0.09464 30 A5 -0.04505 -0.01660 0.02459 0.10212 31 A6 0.01020 -0.06453 -0.03788 0.11165 32 A7 0.05322 0.00553 0.00129 0.12110 33 A8 -0.07832 0.06509 -0.09883 0.12653 34 A9 -0.01269 -0.01569 0.00090 0.13939 35 A10 0.06257 -0.00308 -0.01366 0.15945 36 A11 -0.04577 -0.01438 -0.00403 0.15945 37 A12 0.00977 -0.06473 -0.01311 0.17074 38 A13 0.06293 -0.00820 -0.00013 0.19578 39 A14 -0.00560 0.01535 0.02818 0.21640 40 A15 -0.05366 -0.00599 -0.02868 0.22618 41 A16 0.06251 -0.00847 -0.00012 0.24169 42 A17 -0.00538 0.01558 -0.09628 0.25208 43 A18 -0.05346 -0.00593 0.00012 0.25916 44 A19 0.00354 0.01387 -0.02605 0.27202 45 A20 -0.00265 -0.01862 -0.00006 0.28205 46 A21 0.03392 0.00396 0.00000 0.28507 47 A22 0.03859 0.00954 -0.05957 0.29457 48 A23 -0.03106 0.00055 0.06454 0.30062 49 A24 -0.04230 -0.01182 -0.03928 0.31807 50 A25 0.03419 0.00391 -0.00454 0.35600 51 A26 -0.00257 -0.01868 -0.00006 0.35605 52 A27 0.00330 0.01399 -0.00120 0.35824 53 A28 -0.04270 -0.01198 -0.00053 0.35825 54 A29 -0.03097 0.00059 -0.00006 0.35885 55 A30 0.03880 0.00963 -0.00957 0.35897 56 A31 -0.14364 0.02520 0.00639 0.36020 57 A32 0.01007 0.03016 0.00044 0.36021 58 A33 0.17719 -0.05433 -0.00013 0.37070 59 A34 -0.02915 -0.03538 -0.00213 0.37071 60 A35 -0.01045 0.00065 0.00024 0.55762 61 A36 -0.01775 -0.05513 0.09639 0.57023 62 A37 0.10246 0.00866 0.00004 1.10341 63 A38 -0.06442 0.05523 0.00772 1.10877 64 A39 0.02297 0.01272 0.000001000.00000 65 A40 -0.01223 0.00235 0.000001000.00000 66 A41 -0.03004 -0.03588 0.000001000.00000 67 A42 -0.01784 -0.05562 0.000001000.00000 68 A43 0.10300 0.00858 0.000001000.00000 69 A44 0.02338 0.01282 0.000001000.00000 70 A45 -0.06454 0.05515 0.000001000.00000 71 A46 -0.14392 0.02533 0.000001000.00000 72 A47 0.01032 0.03016 0.000001000.00000 73 A48 0.17728 -0.05450 0.000001000.00000 74 A49 0.16197 -0.09248 0.000001000.00000 75 D1 -0.04099 -0.01325 0.000001000.00000 76 D2 0.02048 0.00672 0.000001000.00000 77 D3 0.07095 0.08184 0.000001000.00000 78 D4 0.13241 0.10181 0.000001000.00000 79 D5 -0.00502 0.00827 0.000001000.00000 80 D6 0.05644 0.02823 0.000001000.00000 81 D7 -0.09580 -0.06265 0.000001000.00000 82 D8 -0.04829 -0.05424 0.000001000.00000 83 D9 -0.08093 -0.07243 0.000001000.00000 84 D10 0.01354 0.03321 0.000001000.00000 85 D11 0.06104 0.04163 0.000001000.00000 86 D12 0.02841 0.02344 0.000001000.00000 87 D13 -0.01668 -0.00378 0.000001000.00000 88 D14 0.03083 0.00463 0.000001000.00000 89 D15 -0.00181 -0.01356 0.000001000.00000 90 D16 -0.03899 -0.01264 0.000001000.00000 91 D17 0.05949 -0.01372 0.000001000.00000 92 D18 0.07619 -0.01568 0.000001000.00000 93 D19 -0.07703 -0.00902 0.000001000.00000 94 D20 0.02145 -0.01010 0.000001000.00000 95 D21 0.03815 -0.01206 0.000001000.00000 96 D22 -0.13440 0.01380 0.000001000.00000 97 D23 -0.03593 0.01271 0.000001000.00000 98 D24 -0.01922 0.01076 0.000001000.00000 99 D25 0.04159 0.01223 0.000001000.00000 100 D26 -0.01978 -0.00730 0.000001000.00000 101 D27 -0.07095 -0.08262 0.000001000.00000 102 D28 -0.13231 -0.10216 0.000001000.00000 103 D29 0.00486 -0.00726 0.000001000.00000 104 D30 -0.05650 -0.02679 0.000001000.00000 105 D31 0.08114 0.07303 0.000001000.00000 106 D32 0.04821 0.05461 0.000001000.00000 107 D33 0.09586 0.06318 0.000001000.00000 108 D34 -0.02890 -0.02257 0.000001000.00000 109 D35 -0.06183 -0.04099 0.000001000.00000 110 D36 -0.01417 -0.03242 0.000001000.00000 111 D37 0.00212 0.01229 0.000001000.00000 112 D38 -0.03081 -0.00612 0.000001000.00000 113 D39 0.01685 0.00244 0.000001000.00000 114 D40 -0.05993 0.01368 0.000001000.00000 115 D41 0.03813 0.01262 0.000001000.00000 116 D42 -0.07652 0.01575 0.000001000.00000 117 D43 -0.02169 0.01021 0.000001000.00000 118 D44 0.07638 0.00915 0.000001000.00000 119 D45 -0.03827 0.01228 0.000001000.00000 120 D46 0.03579 -0.01293 0.000001000.00000 121 D47 0.13386 -0.01398 0.000001000.00000 122 D48 0.01921 -0.01086 0.000001000.00000 123 D49 -0.00022 0.00034 0.000001000.00000 124 D50 -0.07304 -0.02333 0.000001000.00000 125 D51 0.07250 0.02352 0.000001000.00000 126 D52 -0.00033 -0.00016 0.000001000.00000 127 D53 0.00004 -0.00014 0.000001000.00000 128 D54 0.00220 0.02344 0.000001000.00000 129 D55 0.01256 0.02040 0.000001000.00000 130 D56 -0.01255 -0.02054 0.000001000.00000 131 D57 -0.01039 0.00304 0.000001000.00000 132 D58 -0.00003 0.00000 0.000001000.00000 133 D59 -0.00217 -0.02357 0.000001000.00000 134 D60 -0.00001 0.00001 0.000001000.00000 135 D61 0.01035 -0.00303 0.000001000.00000 136 D62 -0.06830 0.02710 0.000001000.00000 137 D63 -0.08511 0.03315 0.000001000.00000 138 D64 -0.22058 -0.07081 0.000001000.00000 139 D65 0.16129 0.02398 0.000001000.00000 140 D66 0.14448 0.03003 0.000001000.00000 141 D67 0.00901 -0.07393 0.000001000.00000 142 D68 0.08895 -0.01099 0.000001000.00000 143 D69 -0.09132 -0.02050 0.000001000.00000 144 D70 0.00020 -0.00016 0.000001000.00000 145 D71 0.00403 0.03468 0.000001000.00000 146 D72 -0.01634 -0.05569 0.000001000.00000 147 D73 -0.00324 -0.03490 0.000001000.00000 148 D74 0.00059 -0.00006 0.000001000.00000 149 D75 -0.01978 -0.09044 0.000001000.00000 150 D76 0.01629 0.05543 0.000001000.00000 151 D77 0.02012 0.09027 0.000001000.00000 152 D78 -0.00025 -0.00011 0.000001000.00000 153 D79 0.06945 -0.02856 0.000001000.00000 154 D80 -0.16094 -0.02527 0.000001000.00000 155 D81 0.08416 -0.03307 0.000001000.00000 156 D82 -0.14622 -0.02978 0.000001000.00000 157 D83 0.22125 0.07110 0.000001000.00000 158 D84 -0.00914 0.07439 0.000001000.00000 159 D85 -0.08865 0.01100 0.000001000.00000 160 D86 0.09238 0.02035 0.000001000.00000 RFO step: Lambda0=4.454949896D-03 Lambda=-1.59615326D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.03179002 RMS(Int)= 0.00079207 Iteration 2 RMS(Cart)= 0.00086319 RMS(Int)= 0.00037317 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00037317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70780 -0.05462 0.00000 -0.06904 -0.06888 2.63893 R2 2.05077 0.00391 0.00000 0.00395 0.00395 2.05472 R3 2.89710 -0.01279 0.00000 -0.01746 -0.01753 2.87956 R4 4.39696 -0.01947 0.00000 0.02912 0.02908 4.42605 R5 2.70778 -0.05462 0.00000 -0.06898 -0.06881 2.63897 R6 2.05074 0.00388 0.00000 0.00391 0.00391 2.05465 R7 2.89715 -0.01279 0.00000 -0.01742 -0.01748 2.87967 R8 4.40851 -0.01956 0.00000 0.02950 0.02946 4.43797 R9 3.13644 -0.11039 0.00000 -0.14732 -0.14681 2.98963 R10 2.02046 -0.00149 0.00000 -0.00138 -0.00138 2.01908 R11 2.02044 -0.00150 0.00000 -0.00140 -0.00140 2.01904 R12 2.03887 -0.00336 0.00000 -0.00353 -0.00353 2.03534 R13 2.04202 -0.00078 0.00000 -0.00104 -0.00104 2.04098 R14 3.72184 -0.08144 0.00000 -0.16323 -0.16355 3.55829 R15 2.04206 -0.00077 0.00000 -0.00104 -0.00104 2.04102 R16 2.03888 -0.00337 0.00000 -0.00355 -0.00355 2.03534 R17 2.84206 -0.00466 0.00000 -0.00515 -0.00516 2.83689 R18 2.51420 0.05934 0.00000 0.03723 0.03728 2.55148 R19 2.26295 0.00096 0.00000 -0.00569 -0.00569 2.25726 R20 2.87569 -0.02000 0.00000 -0.06681 -0.06705 2.80864 R21 2.02614 -0.00597 0.00000 -0.00567 -0.00567 2.02046 R22 2.84170 -0.00478 0.00000 -0.00530 -0.00531 2.83639 R23 2.02612 -0.00597 0.00000 -0.00568 -0.00568 2.02043 R24 2.51413 0.05934 0.00000 0.03727 0.03732 2.55146 R25 2.26300 0.00101 0.00000 -0.00567 -0.00567 2.25733 A1 1.84199 0.01329 0.00000 0.03432 0.03476 1.87675 A2 2.40946 -0.02874 0.00000 -0.04428 -0.04418 2.36528 A3 1.81240 0.00139 0.00000 -0.00744 -0.00840 1.80400 A4 1.81020 0.01286 0.00000 0.02510 0.02534 1.83554 A5 1.76008 -0.00505 0.00000 -0.01258 -0.01255 1.74753 A6 1.73467 0.00954 0.00000 0.00502 0.00414 1.73881 A7 1.84239 0.01337 0.00000 0.03445 0.03489 1.87728 A8 2.40910 -0.02879 0.00000 -0.04442 -0.04432 2.36478 A9 1.80878 0.00132 0.00000 -0.00760 -0.00856 1.80022 A10 1.81035 0.01286 0.00000 0.02515 0.02538 1.83573 A11 1.76967 -0.00534 0.00000 -0.01292 -0.01289 1.75678 A12 1.73231 0.00950 0.00000 0.00485 0.00397 1.73628 A13 1.88146 0.01808 0.00000 0.02907 0.02967 1.91112 A14 2.10997 -0.00117 0.00000 0.00231 0.00187 2.11185 A15 2.29019 -0.01653 0.00000 -0.03000 -0.03047 2.25972 A16 1.88114 0.01802 0.00000 0.02891 0.02950 1.91065 A17 2.11014 -0.00114 0.00000 0.00239 0.00195 2.11209 A18 2.29035 -0.01650 0.00000 -0.02992 -0.03039 2.25996 A19 1.92528 0.00129 0.00000 0.00364 0.00378 1.92906 A20 1.89216 -0.00008 0.00000 -0.00504 -0.00489 1.88727 A21 1.75629 0.00621 0.00000 0.02274 0.02283 1.77912 A22 1.90358 0.00486 0.00000 0.01283 0.01265 1.91622 A23 2.05704 -0.00465 0.00000 -0.01655 -0.01677 2.04027 A24 1.92014 -0.00741 0.00000 -0.01698 -0.01698 1.90316 A25 1.75651 0.00624 0.00000 0.02280 0.02289 1.77939 A26 1.89221 -0.00007 0.00000 -0.00497 -0.00483 1.88739 A27 1.92508 0.00126 0.00000 0.00354 0.00368 1.92875 A28 1.91979 -0.00745 0.00000 -0.01710 -0.01711 1.90268 A29 2.05714 -0.00463 0.00000 -0.01650 -0.01672 2.04043 A30 1.90375 0.00488 0.00000 0.01288 0.01270 1.91645 A31 1.91308 -0.02626 0.00000 -0.02108 -0.02192 1.89116 A32 2.26647 0.00513 0.00000 0.01844 0.01800 2.28447 A33 2.07812 0.02567 0.00000 0.01629 0.01575 2.09386 A34 1.85002 -0.00554 0.00000 -0.01110 -0.01164 1.83838 A35 1.78571 -0.00234 0.00000 0.00204 0.00195 1.78766 A36 1.72075 0.00585 0.00000 -0.00984 -0.01057 1.71018 A37 1.75499 0.02499 0.00000 0.02852 0.02882 1.78381 A38 2.42292 -0.02227 0.00000 -0.02886 -0.02984 2.39309 A39 1.84793 0.00185 0.00000 0.02444 0.02475 1.87268 A40 1.79443 -0.00282 0.00000 0.00124 0.00114 1.79557 A41 1.84738 -0.00572 0.00000 -0.01122 -0.01175 1.83563 A42 1.71758 0.00592 0.00000 -0.00996 -0.01068 1.70690 A43 1.75544 0.02513 0.00000 0.02867 0.02897 1.78441 A44 1.84830 0.00186 0.00000 0.02458 0.02490 1.87320 A45 2.42287 -0.02231 0.00000 -0.02895 -0.02994 2.39293 A46 1.91283 -0.02632 0.00000 -0.02114 -0.02197 1.89085 A47 2.26673 0.00518 0.00000 0.01853 0.01808 2.28481 A48 2.07824 0.02568 0.00000 0.01628 0.01573 2.09397 A49 1.78669 0.01638 0.00000 0.02094 0.02115 1.80784 D1 3.10049 -0.00496 0.00000 -0.01436 -0.01441 3.08608 D2 -0.09458 0.00095 0.00000 0.00850 0.00867 -0.08591 D3 -0.86748 0.00461 0.00000 0.03570 0.03536 -0.83211 D4 2.22064 0.01052 0.00000 0.05857 0.05844 2.27909 D5 1.25667 -0.00439 0.00000 -0.00945 -0.00910 1.24756 D6 -1.93840 0.00152 0.00000 0.01342 0.01398 -1.92442 D7 3.01668 -0.01053 0.00000 -0.04308 -0.04284 2.97384 D8 -1.18323 -0.00390 0.00000 -0.02837 -0.02818 -1.21141 D9 0.83152 -0.00934 0.00000 -0.03875 -0.03854 0.79299 D10 -0.94236 -0.00053 0.00000 0.00974 0.00975 -0.93261 D11 1.14092 0.00610 0.00000 0.02444 0.02441 1.16533 D12 -3.12752 0.00065 0.00000 0.01407 0.01405 -3.11346 D13 0.86738 -0.00013 0.00000 0.00371 0.00365 0.87103 D14 2.95065 0.00650 0.00000 0.01841 0.01831 2.96896 D15 -1.31778 0.00106 0.00000 0.00804 0.00796 -1.30983 D16 -3.01726 -0.00547 0.00000 0.00117 0.00136 -3.01590 D17 -1.18592 0.01910 0.00000 0.02943 0.02969 -1.15623 D18 0.70660 0.02213 0.00000 0.05279 0.05313 0.75973 D19 1.36082 -0.01843 0.00000 -0.02928 -0.02927 1.33155 D20 -3.09103 0.00613 0.00000 -0.00101 -0.00094 -3.09197 D21 -1.19851 0.00917 0.00000 0.02235 0.02249 -1.17602 D22 -0.49002 -0.03305 0.00000 -0.05385 -0.05381 -0.54383 D23 1.34132 -0.00849 0.00000 -0.02559 -0.02548 1.31584 D24 -3.04934 -0.00545 0.00000 -0.00222 -0.00205 -3.05139 D25 -3.10002 0.00501 0.00000 0.01431 0.01436 -3.08565 D26 0.09517 -0.00089 0.00000 -0.00840 -0.00856 0.08661 D27 0.86742 -0.00461 0.00000 -0.03584 -0.03550 0.83192 D28 -2.22058 -0.01051 0.00000 -0.05855 -0.05842 -2.27900 D29 -1.24690 0.00412 0.00000 0.00897 0.00863 -1.23827 D30 1.94829 -0.00178 0.00000 -0.01374 -0.01429 1.93399 D31 -0.83135 0.00936 0.00000 0.03881 0.03860 -0.79276 D32 1.18313 0.00388 0.00000 0.02834 0.02815 1.21128 D33 -3.01666 0.01053 0.00000 0.04309 0.04286 -2.97380 D34 3.12709 -0.00070 0.00000 -0.01412 -0.01411 3.11298 D35 -1.14161 -0.00618 0.00000 -0.02459 -0.02456 -1.16617 D36 0.94178 0.00047 0.00000 -0.00984 -0.00985 0.93194 D37 1.30790 -0.00082 0.00000 -0.00770 -0.00762 1.30027 D38 -2.96081 -0.00630 0.00000 -0.01817 -0.01807 -2.97888 D39 -0.87741 0.00035 0.00000 -0.00342 -0.00336 -0.88077 D40 1.18312 -0.01913 0.00000 -0.02949 -0.02974 1.15338 D41 3.01723 0.00536 0.00000 -0.00143 -0.00162 3.01561 D42 -0.71091 -0.02214 0.00000 -0.05274 -0.05307 -0.76398 D43 3.09074 -0.00616 0.00000 0.00092 0.00085 3.09159 D44 -1.35833 0.01833 0.00000 0.02898 0.02898 -1.32936 D45 1.19671 -0.00918 0.00000 -0.02233 -0.02247 1.17424 D46 -1.33986 0.00851 0.00000 0.02551 0.02540 -1.31447 D47 0.49425 0.03300 0.00000 0.05356 0.05352 0.54777 D48 3.04929 0.00549 0.00000 0.00226 0.00207 3.05136 D49 -0.00016 -0.00002 0.00000 0.00003 0.00003 -0.00013 D50 -3.08073 -0.00761 0.00000 -0.02776 -0.02724 -3.10797 D51 3.08029 0.00756 0.00000 0.02764 0.02712 3.10741 D52 -0.00029 -0.00003 0.00000 -0.00015 -0.00015 -0.00043 D53 0.00006 0.00001 0.00000 0.00006 0.00005 0.00011 D54 -1.99366 -0.00018 0.00000 0.00096 0.00102 -1.99264 D55 2.09285 0.00364 0.00000 0.01224 0.01211 2.10496 D56 -2.09278 -0.00364 0.00000 -0.01219 -0.01206 -2.10484 D57 2.19669 -0.00383 0.00000 -0.01128 -0.01109 2.18559 D58 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D59 1.99374 0.00019 0.00000 -0.00089 -0.00095 1.99278 D60 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D61 -2.19666 0.00382 0.00000 0.01130 0.01111 -2.18555 D62 2.28598 -0.00796 0.00000 -0.01798 -0.01839 2.26760 D63 0.43234 -0.01272 0.00000 -0.02715 -0.02723 0.40511 D64 -1.82737 -0.03077 0.00000 -0.08668 -0.08589 -1.91326 D65 -1.10372 0.01651 0.00000 0.04840 0.04802 -1.05570 D66 -2.95736 0.01176 0.00000 0.03922 0.03918 -2.91818 D67 1.06611 -0.00629 0.00000 -0.02030 -0.01948 1.04663 D68 -0.71762 0.01913 0.00000 0.04448 0.04462 -0.67300 D69 2.64135 0.00000 0.00000 -0.01479 -0.01441 2.62695 D70 0.00016 0.00002 0.00000 0.00006 0.00006 0.00022 D71 -1.90415 -0.00079 0.00000 0.00288 0.00325 -1.90089 D72 1.79355 0.00601 0.00000 -0.00297 -0.00365 1.78989 D73 1.90475 0.00090 0.00000 -0.00271 -0.00308 1.90167 D74 0.00044 0.00008 0.00000 0.00011 0.00012 0.00056 D75 -2.58506 0.00689 0.00000 -0.00574 -0.00679 -2.59184 D76 -1.79355 -0.00602 0.00000 0.00294 0.00360 -1.78995 D77 2.58533 -0.00684 0.00000 0.00576 0.00680 2.59212 D78 -0.00017 -0.00003 0.00000 -0.00010 -0.00011 -0.00027 D79 -2.29558 0.00839 0.00000 0.01869 0.01910 -2.27648 D80 1.09349 -0.01617 0.00000 -0.04795 -0.04757 1.04592 D81 -0.43313 0.01260 0.00000 0.02698 0.02705 -0.40608 D82 2.95594 -0.01196 0.00000 -0.03966 -0.03962 2.91632 D83 1.82797 0.03087 0.00000 0.08694 0.08614 1.91411 D84 -1.06615 0.00631 0.00000 0.02030 0.01947 -1.04668 D85 0.71786 -0.01911 0.00000 -0.04443 -0.04457 0.67329 D86 -2.64052 0.00011 0.00000 0.01508 0.01469 -2.62583 Item Value Threshold Converged? Maximum Force 0.110388 0.000450 NO RMS Force 0.018255 0.000300 NO Maximum Displacement 0.121430 0.001800 NO RMS Displacement 0.031887 0.001200 NO Predicted change in Energy=-7.115764D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111724 1.256656 -0.024860 2 6 0 -1.111963 -1.257030 -0.025079 3 6 0 -2.118005 -0.790827 -0.874017 4 6 0 -2.117883 0.791216 -0.874041 5 1 0 -1.102291 2.341835 -0.092266 6 1 0 -1.102371 -2.342157 -0.092732 7 1 0 -2.766149 -1.470008 -1.384122 8 1 0 -2.765564 1.470664 -1.384337 9 6 0 -0.654431 0.941320 1.394087 10 1 0 0.282522 1.428431 1.605953 11 1 0 -1.412642 1.293780 2.077734 12 6 0 -0.654734 -0.941647 1.393939 13 1 0 -1.413224 -1.293492 2.077630 14 1 0 0.281985 -1.429243 1.605721 15 6 0 1.973457 1.072360 -0.240248 16 6 0 0.856264 0.754507 -1.191305 17 6 0 0.857340 -0.731761 -1.191804 18 6 0 1.974121 -1.049466 -0.240633 19 8 0 2.807659 0.011691 -0.194536 20 1 0 0.539097 1.072497 -2.161584 21 1 0 0.540424 -1.050079 -2.162040 22 8 0 2.283316 2.098354 0.287129 23 8 0 2.284012 -2.075194 0.287325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.513687 0.000000 3 C 2.434308 1.396482 0.000000 4 C 1.396460 2.434733 1.582043 0.000000 5 H 1.087311 3.599506 3.384728 2.011721 0.000000 6 H 3.599465 1.087276 2.012099 3.385223 4.683992 7 H 3.466902 2.151439 1.068450 2.406982 4.355165 8 H 2.151549 3.467318 2.407094 1.068430 2.279225 9 C 1.523800 2.656334 3.207285 2.703448 2.090758 10 H 2.152435 3.437522 4.103399 3.509752 2.374017 11 H 2.124342 3.319467 3.681841 3.076184 2.429740 12 C 2.656006 1.523855 2.703244 3.207390 3.631854 13 H 3.318829 2.124493 3.075973 3.681700 4.245083 14 H 3.437336 2.152268 3.509506 4.103538 4.361240 15 C 3.098177 3.871973 4.540175 4.149675 3.330719 16 C 2.342163 3.046356 3.366750 2.991247 2.750170 17 C 3.031959 2.348470 2.992851 3.357437 3.807378 18 C 3.858393 3.100558 4.148923 4.531425 4.581184 19 O 4.115859 4.123324 5.036655 5.032926 4.552773 20 H 2.706421 3.566139 3.491417 2.965878 2.930435 21 H 3.552205 2.709209 2.965376 3.480791 4.299716 22 O 3.511707 4.783722 5.391405 4.735766 3.415487 23 O 4.767569 3.507084 4.730335 5.379755 5.578646 6 7 8 9 10 6 H 0.000000 7 H 2.279582 0.000000 8 H 4.355693 2.940672 0.000000 9 C 3.632148 4.241733 3.529410 0.000000 10 H 4.361283 5.160997 4.270181 1.077054 0.000000 11 H 4.245848 4.631949 3.721239 1.080040 1.764735 12 C 2.090932 3.529144 4.241894 1.882967 2.557473 13 H 2.430391 3.720927 4.631911 2.457108 3.241435 14 H 2.373730 4.269889 5.161150 2.557583 2.857675 15 C 4.597978 5.498722 4.891411 3.097421 2.528736 16 C 3.825237 4.255293 3.696996 3.000225 2.933940 17 C 2.764381 3.702927 4.244193 3.430960 3.581102 18 C 3.340318 4.894341 5.488508 3.680329 3.522976 19 O 4.565007 5.888792 5.882605 3.920969 3.409579 20 H 4.316761 4.241866 3.418104 3.752934 3.793000 21 H 2.941135 3.422706 4.229482 4.247280 4.517443 22 O 5.596901 6.404949 5.355276 3.345809 2.488226 23 O 3.418085 5.353888 6.392635 4.354162 4.245013 11 12 13 14 15 11 H 0.000000 12 C 2.457465 0.000000 13 H 2.587272 1.080063 0.000000 14 H 3.241823 1.077054 1.764897 0.000000 15 C 4.109469 3.692449 4.737027 3.539307 0.000000 16 C 4.015640 3.441444 4.475579 3.594706 1.501219 17 C 4.466040 3.002746 4.019976 2.940011 2.325086 18 C 4.726076 3.097471 4.111934 2.533096 2.121826 19 O 4.961644 3.926865 4.968108 3.419977 1.350186 20 H 4.672266 4.257199 5.232628 4.529613 2.397690 21 H 5.223392 3.753018 4.674483 3.795600 3.201815 22 O 4.184938 4.370214 5.326811 4.264733 1.194488 23 O 5.312326 3.338526 4.181603 2.482647 3.206537 16 17 18 19 20 16 C 0.000000 17 C 1.486268 0.000000 18 C 2.325445 1.500953 0.000000 19 O 2.313712 2.313224 1.350172 0.000000 20 H 1.069184 2.072944 3.201885 3.184487 0.000000 21 H 2.073310 1.069168 2.397351 3.184145 2.122576 22 O 2.455233 3.497170 3.206697 2.204790 3.176614 23 O 3.497430 2.455205 1.194526 2.204878 4.353142 21 22 23 21 H 0.000000 22 O 4.353014 0.000000 23 O 3.176531 4.173548 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 1.500712 -1.259908 0.090684 2 6 0 1.516923 1.253718 0.084511 3 6 0 2.534585 0.779071 -0.745693 4 6 0 2.524413 -0.802935 -0.741968 5 1 0 1.485558 -2.345170 0.025697 6 1 0 1.515402 2.338713 0.014129 7 1 0 3.195797 1.452881 -1.246056 8 1 0 3.176535 -1.487720 -1.239310 9 6 0 1.020840 -0.938173 1.500711 10 1 0 0.077272 -1.418835 1.697401 11 1 0 1.764802 -1.293715 2.198276 12 6 0 1.033109 0.944748 1.496104 13 1 0 1.781822 1.293494 2.192049 14 1 0 0.095967 1.438770 1.690404 15 6 0 -1.579027 -1.056681 -0.178772 16 6 0 -0.443478 -0.748245 -1.111003 17 6 0 -0.435104 0.737994 -1.115044 18 6 0 -1.566204 1.065099 -0.184198 19 8 0 -2.407142 0.009341 -0.150092 20 1 0 -0.111524 -1.070636 -2.074862 21 1 0 -0.099358 1.051899 -2.080372 22 8 0 -1.904516 -2.079388 0.345567 23 8 0 -1.878702 2.094070 0.335857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2381012 0.7606955 0.6208142 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 797.4574471604 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000131 -0.005624 -0.000041 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) = -605.415091254 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0034 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 -0.019153212 0.076040529 -0.018631035 2 6 -0.019161118 -0.075012713 -0.018611144 3 6 0.024544928 0.113827836 0.042564257 4 6 0.024458684 -0.113887860 0.042563596 5 1 0.009154845 0.001047943 -0.003199442 6 1 0.009351912 -0.001012800 -0.003365488 7 1 0.004783451 0.005380072 -0.011972313 8 1 0.004765700 -0.005389013 -0.011937227 9 6 -0.002830701 -0.095081364 -0.017987862 10 1 0.001283201 -0.007297917 0.001888772 11 1 -0.001497139 -0.005947964 0.000886961 12 6 -0.002840850 0.094941352 -0.017912290 13 1 -0.001484765 0.005911940 0.000886289 14 1 0.001316819 0.007350389 0.001854272 15 6 0.008310731 0.095768589 -0.040848317 16 6 -0.021209992 -0.112975250 0.012450744 17 6 -0.020800768 0.111946227 0.012187055 18 6 0.008282555 -0.095704723 -0.040995828 19 8 0.001894555 0.000079187 0.032182501 20 1 0.006303354 0.036737972 0.013759708 21 1 0.006386563 -0.036703714 0.013745652 22 8 -0.010961595 0.002198373 0.005254085 23 8 -0.010897159 -0.002217091 0.005237054 ------------------------------------------------------------------- Cartesian Forces: Max 0.113887860 RMS 0.040980562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085823108 RMS 0.014327678 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 --- -0.14426 0.00333 0.00333 0.00365 0.00644 Eigenvalues --- 0.01044 0.01146 0.01212 0.01953 0.02299 Eigenvalues --- 0.02711 0.02824 0.02997 0.03685 0.03823 Eigenvalues --- 0.04123 0.04475 0.05177 0.05717 0.05812 Eigenvalues --- 0.06053 0.06365 0.06481 0.06748 0.06911 Eigenvalues --- 0.07198 0.07481 0.09092 0.09351 0.09624 Eigenvalues --- 0.10381 0.11250 0.12290 0.14054 0.15952 Eigenvalues --- 0.15984 0.16833 0.19667 0.21522 0.23194 Eigenvalues --- 0.24490 0.24527 0.25865 0.27212 0.28294 Eigenvalues --- 0.28513 0.29597 0.30465 0.32081 0.35604 Eigenvalues --- 0.35605 0.35825 0.35825 0.35885 0.35903 Eigenvalues --- 0.36021 0.36036 0.37070 0.37073 0.56086 Eigenvalues --- 0.56580 1.10341 1.108641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R20 R5 1 0.58378 0.58140 0.22306 -0.22184 -0.17620 R1 A49 D75 D77 D28 1 -0.17618 -0.09845 -0.08739 0.08721 -0.07981 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.16826 -0.17618 -0.03889 -0.14426 2 R2 0.01069 0.00638 0.02258 0.00333 3 R3 -0.04056 -0.01806 -0.04275 0.00333 4 R4 -0.03338 0.58140 -0.00035 0.00365 5 R5 -0.16820 -0.17620 0.00006 0.00644 6 R6 0.01064 0.00642 -0.00027 0.01044 7 R7 -0.04048 -0.01817 0.05553 0.01146 8 R8 -0.03280 0.58378 0.00053 0.01212 9 R9 -0.34939 0.22306 -0.04415 0.01953 10 R10 -0.00400 0.00034 0.03844 0.02299 11 R11 -0.00403 0.00034 -0.00083 0.02711 12 R12 -0.00879 -0.00027 0.00052 0.02824 13 R13 -0.00194 -0.00264 0.03872 0.02997 14 R14 -0.35569 0.06054 0.00046 0.03685 15 R15 -0.00191 -0.00267 -0.00027 0.03823 16 R16 -0.00879 -0.00028 0.03304 0.04123 17 R17 -0.02144 0.00668 -0.02528 0.04475 18 R18 0.14701 -0.02387 -0.00009 0.05177 19 R19 0.00724 -0.01655 0.00014 0.05717 20 R20 -0.07728 -0.22184 0.01519 0.05812 21 R21 -0.01664 -0.00481 0.00902 0.06053 22 R22 -0.02176 0.00652 -0.00066 0.06365 23 R23 -0.01667 -0.00488 0.00003 0.06481 24 R24 0.14705 -0.02372 -0.02614 0.06748 25 R25 0.00729 -0.01651 -0.00026 0.06911 26 A1 0.07029 -0.00541 0.00016 0.07198 27 A2 -0.11256 0.07347 -0.00604 0.07481 28 A3 -0.01415 -0.01054 0.00214 0.09092 29 A4 0.06916 -0.01064 -0.06982 0.09351 30 A5 -0.03033 -0.01216 -0.01150 0.09624 31 A6 0.01724 -0.06428 -0.03182 0.10381 32 A7 0.07072 -0.00562 0.00274 0.11250 33 A8 -0.11293 0.07364 -0.00009 0.12290 34 A9 -0.01435 -0.01138 0.00008 0.14054 35 A10 0.06929 -0.01077 0.00784 0.15952 36 A11 -0.03156 -0.00978 -0.00002 0.15984 37 A12 0.01687 -0.06449 -0.01167 0.16833 38 A13 0.07349 -0.01485 -0.00008 0.19667 39 A14 -0.00474 0.01457 -0.01820 0.21522 40 A15 -0.06681 0.00058 -0.02167 0.23194 41 A16 0.07309 -0.01508 -0.05698 0.24490 42 A17 -0.00454 0.01478 0.00293 0.24527 43 A18 -0.06662 0.00060 0.00004 0.25865 44 A19 0.00464 0.01327 -0.01366 0.27212 45 A20 -0.00484 -0.01772 -0.00003 0.28294 46 A21 0.04879 -0.00387 -0.00002 0.28513 47 A22 0.03254 0.00584 -0.01795 0.29597 48 A23 -0.03870 0.00677 -0.05084 0.30465 49 A24 -0.04107 -0.00715 -0.03637 0.32081 50 A25 0.04900 -0.00393 -0.00360 0.35604 51 A26 -0.00475 -0.01781 -0.00018 0.35605 52 A27 0.00442 0.01342 -0.00015 0.35825 53 A28 -0.04142 -0.00727 -0.00092 0.35825 54 A29 -0.03861 0.00679 -0.00003 0.35885 55 A30 0.03270 0.00592 -0.00655 0.35903 56 A31 -0.11057 0.02574 0.00004 0.36021 57 A32 0.01571 0.02502 0.00678 0.36036 58 A33 0.12552 -0.05434 -0.00004 0.37070 59 A34 -0.02459 -0.03270 -0.00198 0.37073 60 A35 0.00051 -0.00124 0.00046 0.56086 61 A36 -0.01088 -0.04916 0.05817 0.56580 62 A37 0.09581 0.00480 0.00002 1.10341 63 A38 -0.09679 0.05824 0.00540 1.10864 64 A39 0.04313 0.00163 0.000001000.00000 65 A40 -0.00171 0.00070 0.000001000.00000 66 A41 -0.02510 -0.03325 0.000001000.00000 67 A42 -0.01094 -0.04964 0.000001000.00000 68 A43 0.09624 0.00468 0.000001000.00000 69 A44 0.04348 0.00167 0.000001000.00000 70 A45 -0.09695 0.05815 0.000001000.00000 71 A46 -0.11077 0.02589 0.000001000.00000 72 A47 0.01587 0.02501 0.000001000.00000 73 A48 0.12551 -0.05451 0.000001000.00000 74 A49 0.13620 -0.09845 0.000001000.00000 75 D1 -0.03596 -0.00794 0.000001000.00000 76 D2 0.02359 0.00171 0.000001000.00000 77 D3 0.06395 0.06979 0.000001000.00000 78 D4 0.12350 0.07944 0.000001000.00000 79 D5 -0.02043 0.01137 0.000001000.00000 80 D6 0.03912 0.02103 0.000001000.00000 81 D7 -0.08896 -0.04744 0.000001000.00000 82 D8 -0.04941 -0.04343 0.000001000.00000 83 D9 -0.07491 -0.06003 0.000001000.00000 84 D10 0.01194 0.02962 0.000001000.00000 85 D11 0.05149 0.03362 0.000001000.00000 86 D12 0.02599 0.01702 0.000001000.00000 87 D13 0.00169 -0.00634 0.000001000.00000 88 D14 0.04124 -0.00234 0.000001000.00000 89 D15 0.01574 -0.01894 0.000001000.00000 90 D16 -0.02201 -0.01476 0.000001000.00000 91 D17 0.07425 -0.02019 0.000001000.00000 92 D18 0.11652 -0.03275 0.000001000.00000 93 D19 -0.08315 -0.00210 0.000001000.00000 94 D20 0.01310 -0.00753 0.000001000.00000 95 D21 0.05537 -0.02009 0.000001000.00000 96 D22 -0.15230 0.02729 0.000001000.00000 97 D23 -0.05605 0.02186 0.000001000.00000 98 D24 -0.01378 0.00930 0.000001000.00000 99 D25 0.03628 0.00691 0.000001000.00000 100 D26 -0.02308 -0.00236 0.000001000.00000 101 D27 -0.06401 -0.07055 0.000001000.00000 102 D28 -0.12337 -0.07981 0.000001000.00000 103 D29 0.01940 -0.01022 0.000001000.00000 104 D30 -0.03996 -0.01949 0.000001000.00000 105 D31 0.07505 0.06065 0.000001000.00000 106 D32 0.04930 0.04384 0.000001000.00000 107 D33 0.08898 0.04798 0.000001000.00000 108 D34 -0.02633 -0.01609 0.000001000.00000 109 D35 -0.05207 -0.03289 0.000001000.00000 110 D36 -0.01240 -0.02875 0.000001000.00000 111 D37 -0.01473 0.01756 0.000001000.00000 112 D38 -0.04048 0.00076 0.000001000.00000 113 D39 -0.00080 0.00490 0.000001000.00000 114 D40 -0.07443 0.02014 0.000001000.00000 115 D41 0.02130 0.01482 0.000001000.00000 116 D42 -0.11653 0.03275 0.000001000.00000 117 D43 -0.01331 0.00767 0.000001000.00000 118 D44 0.08242 0.00235 0.000001000.00000 119 D45 -0.05540 0.02028 0.000001000.00000 120 D46 0.05586 -0.02200 0.000001000.00000 121 D47 0.15160 -0.02732 0.000001000.00000 122 D48 0.01377 -0.00939 0.000001000.00000 123 D49 -0.00010 0.00034 0.000001000.00000 124 D50 -0.06800 -0.01066 0.000001000.00000 125 D51 0.06759 0.01091 0.000001000.00000 126 D52 -0.00030 -0.00009 0.000001000.00000 127 D53 0.00006 -0.00017 0.000001000.00000 128 D54 -0.00175 0.02456 0.000001000.00000 129 D55 0.01951 0.01747 0.000001000.00000 130 D56 -0.01947 -0.01765 0.000001000.00000 131 D57 -0.02127 0.00708 0.000001000.00000 132 D58 -0.00001 -0.00001 0.000001000.00000 133 D59 0.00181 -0.02473 0.000001000.00000 134 D60 0.00001 0.00000 0.000001000.00000 135 D61 0.02127 -0.00709 0.000001000.00000 136 D62 -0.07173 0.03305 0.000001000.00000 137 D63 -0.09836 0.04278 0.000001000.00000 138 D64 -0.21750 -0.04372 0.000001000.00000 139 D65 0.14027 0.00364 0.000001000.00000 140 D66 0.11364 0.01337 0.000001000.00000 141 D67 -0.00550 -0.07313 0.000001000.00000 142 D68 0.12970 -0.02863 0.000001000.00000 143 D69 -0.04517 -0.01153 0.000001000.00000 144 D70 0.00017 -0.00018 0.000001000.00000 145 D71 -0.00284 0.03373 0.000001000.00000 146 D72 0.00080 -0.05355 0.000001000.00000 147 D73 0.00349 -0.03402 0.000001000.00000 148 D74 0.00047 -0.00011 0.000001000.00000 149 D75 0.00412 -0.08739 0.000001000.00000 150 D76 -0.00092 0.05330 0.000001000.00000 151 D77 -0.00393 0.08721 0.000001000.00000 152 D78 -0.00028 -0.00008 0.000001000.00000 153 D79 0.07354 -0.03470 0.000001000.00000 154 D80 -0.13911 -0.00502 0.000001000.00000 155 D81 0.09765 -0.04263 0.000001000.00000 156 D82 -0.11500 -0.01295 0.000001000.00000 157 D83 0.21797 0.04394 0.000001000.00000 158 D84 0.00532 0.07362 0.000001000.00000 159 D85 -0.12948 0.02861 0.000001000.00000 160 D86 0.04599 0.01125 0.000001000.00000 RFO step: Lambda0=9.817539343D-03 Lambda=-1.35947642D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.02911842 RMS(Int)= 0.00088865 Iteration 2 RMS(Cart)= 0.00100064 RMS(Int)= 0.00042328 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00042328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63893 -0.02856 0.00000 -0.03796 -0.03783 2.60110 R2 2.05472 0.00132 0.00000 -0.00035 -0.00035 2.05437 R3 2.87956 -0.00760 0.00000 -0.00982 -0.00985 2.86972 R4 4.42605 -0.01537 0.00000 0.08038 0.08032 4.50636 R5 2.63897 -0.02855 0.00000 -0.03793 -0.03779 2.60118 R6 2.05465 0.00130 0.00000 -0.00038 -0.00038 2.05427 R7 2.87967 -0.00758 0.00000 -0.00976 -0.00978 2.86989 R8 4.43797 -0.01543 0.00000 0.08087 0.08080 4.51877 R9 2.98963 -0.08582 0.00000 -0.11260 -0.11223 2.87740 R10 2.01908 -0.00061 0.00000 0.00015 0.00015 2.01922 R11 2.01904 -0.00061 0.00000 0.00014 0.00014 2.01918 R12 2.03534 -0.00181 0.00000 -0.00121 -0.00121 2.03413 R13 2.04098 -0.00033 0.00000 -0.00041 -0.00041 2.04056 R14 3.55829 -0.07219 0.00000 -0.16430 -0.16439 3.39390 R15 2.04102 -0.00032 0.00000 -0.00042 -0.00042 2.04061 R16 2.03534 -0.00182 0.00000 -0.00123 -0.00123 2.03411 R17 2.83689 -0.00336 0.00000 -0.00381 -0.00383 2.83306 R18 2.55148 0.03999 0.00000 0.02862 0.02869 2.58017 R19 2.25726 0.00136 0.00000 -0.00480 -0.00480 2.25245 R20 2.80864 -0.02020 0.00000 -0.08918 -0.08955 2.71909 R21 2.02046 -0.00343 0.00000 -0.00287 -0.00287 2.01759 R22 2.83639 -0.00345 0.00000 -0.00395 -0.00397 2.83242 R23 2.02043 -0.00344 0.00000 -0.00290 -0.00290 2.01754 R24 2.55146 0.04002 0.00000 0.02870 0.02878 2.58023 R25 2.25733 0.00139 0.00000 -0.00479 -0.00479 2.25254 A1 1.87675 0.01295 0.00000 0.03848 0.03891 1.91565 A2 2.36528 -0.02531 0.00000 -0.04690 -0.04708 2.31821 A3 1.80400 -0.00013 0.00000 -0.01051 -0.01183 1.79217 A4 1.83554 0.01192 0.00000 0.02880 0.02909 1.86462 A5 1.74753 -0.00313 0.00000 -0.00615 -0.00599 1.74154 A6 1.73881 0.00645 0.00000 -0.00410 -0.00542 1.73340 A7 1.87728 0.01300 0.00000 0.03850 0.03892 1.91621 A8 2.36478 -0.02535 0.00000 -0.04695 -0.04714 2.31765 A9 1.80022 -0.00017 0.00000 -0.01070 -0.01202 1.78820 A10 1.83573 0.01193 0.00000 0.02882 0.02911 1.86484 A11 1.75678 -0.00339 0.00000 -0.00639 -0.00622 1.75056 A12 1.73628 0.00641 0.00000 -0.00431 -0.00562 1.73066 A13 1.91112 0.01494 0.00000 0.02916 0.02974 1.94086 A14 2.11185 -0.00054 0.00000 0.00325 0.00285 2.11470 A15 2.25972 -0.01421 0.00000 -0.03174 -0.03215 2.22758 A16 1.91065 0.01490 0.00000 0.02906 0.02963 1.94028 A17 2.11209 -0.00052 0.00000 0.00331 0.00291 2.11500 A18 2.25996 -0.01419 0.00000 -0.03170 -0.03210 2.22786 A19 1.92906 0.00078 0.00000 0.00321 0.00326 1.93232 A20 1.88727 -0.00102 0.00000 -0.01050 -0.01041 1.87686 A21 1.77912 0.00792 0.00000 0.03109 0.03140 1.81052 A22 1.91622 0.00355 0.00000 0.00693 0.00679 1.92302 A23 2.04027 -0.00532 0.00000 -0.01664 -0.01702 2.02325 A24 1.90316 -0.00562 0.00000 -0.01317 -0.01317 1.88999 A25 1.77939 0.00795 0.00000 0.03112 0.03143 1.81083 A26 1.88739 -0.00101 0.00000 -0.01047 -0.01038 1.87701 A27 1.92875 0.00076 0.00000 0.00315 0.00320 1.93195 A28 1.90268 -0.00565 0.00000 -0.01325 -0.01324 1.88944 A29 2.04043 -0.00531 0.00000 -0.01660 -0.01698 2.02344 A30 1.91645 0.00357 0.00000 0.00695 0.00682 1.92327 A31 1.89116 -0.01879 0.00000 -0.01799 -0.01839 1.87277 A32 2.28447 0.00286 0.00000 0.01094 0.01089 2.29537 A33 2.09386 0.01866 0.00000 0.01250 0.01241 2.10628 A34 1.83838 -0.00525 0.00000 -0.01712 -0.01776 1.82062 A35 1.78766 -0.00022 0.00000 0.00737 0.00735 1.79501 A36 1.71018 0.00324 0.00000 -0.01310 -0.01407 1.69611 A37 1.78381 0.01865 0.00000 0.02625 0.02649 1.81029 A38 2.39309 -0.01950 0.00000 -0.03104 -0.03230 2.36079 A39 1.87268 0.00494 0.00000 0.03117 0.03156 1.90425 A40 1.79557 -0.00063 0.00000 0.00668 0.00666 1.80223 A41 1.83563 -0.00534 0.00000 -0.01716 -0.01778 1.81785 A42 1.70690 0.00328 0.00000 -0.01324 -0.01421 1.69269 A43 1.78441 0.01875 0.00000 0.02632 0.02655 1.81096 A44 1.87320 0.00496 0.00000 0.03129 0.03168 1.90488 A45 2.39293 -0.01954 0.00000 -0.03115 -0.03241 2.36052 A46 1.89085 -0.01882 0.00000 -0.01798 -0.01838 1.87247 A47 2.28481 0.00290 0.00000 0.01101 0.01096 2.29577 A48 2.09397 0.01864 0.00000 0.01241 0.01233 2.10630 A49 1.80784 0.01216 0.00000 0.00625 0.00631 1.81415 D1 3.08608 -0.00428 0.00000 -0.01222 -0.01220 3.07388 D2 -0.08591 0.00154 0.00000 0.00823 0.00836 -0.07755 D3 -0.83211 0.00564 0.00000 0.04569 0.04542 -0.78669 D4 2.27909 0.01146 0.00000 0.06614 0.06597 2.34506 D5 1.24756 -0.00510 0.00000 -0.01414 -0.01362 1.23394 D6 -1.92442 0.00072 0.00000 0.00631 0.00693 -1.91749 D7 2.97384 -0.00999 0.00000 -0.04540 -0.04499 2.92885 D8 -1.21141 -0.00582 0.00000 -0.04157 -0.04125 -1.25266 D9 0.79299 -0.00887 0.00000 -0.04610 -0.04579 0.74720 D10 -0.93261 0.00052 0.00000 0.01533 0.01544 -0.91717 D11 1.16533 0.00470 0.00000 0.01917 0.01918 1.18450 D12 -3.11346 0.00164 0.00000 0.01463 0.01464 -3.09882 D13 0.87103 0.00209 0.00000 0.01436 0.01420 0.88523 D14 2.96896 0.00627 0.00000 0.01820 0.01794 2.98690 D15 -1.30983 0.00322 0.00000 0.01366 0.01340 -1.29643 D16 -3.01590 -0.00249 0.00000 0.00475 0.00496 -3.01093 D17 -1.15623 0.01599 0.00000 0.03043 0.03054 -1.12569 D18 0.75973 0.02204 0.00000 0.06109 0.06125 0.82098 D19 1.33155 -0.01525 0.00000 -0.03131 -0.03120 1.30035 D20 -3.09197 0.00323 0.00000 -0.00564 -0.00562 -3.09760 D21 -1.17602 0.00928 0.00000 0.02502 0.02509 -1.15092 D22 -0.54383 -0.02850 0.00000 -0.05892 -0.05880 -0.60263 D23 1.31584 -0.01002 0.00000 -0.03324 -0.03323 1.28261 D24 -3.05139 -0.00396 0.00000 -0.00258 -0.00251 -3.05390 D25 -3.08565 0.00431 0.00000 0.01197 0.01195 -3.07371 D26 0.08661 -0.00149 0.00000 -0.00825 -0.00837 0.07824 D27 0.83192 -0.00565 0.00000 -0.04590 -0.04563 0.78630 D28 -2.27900 -0.01144 0.00000 -0.06611 -0.06595 -2.34494 D29 -1.23827 0.00483 0.00000 0.01351 0.01300 -1.22527 D30 1.93399 -0.00096 0.00000 -0.00671 -0.00732 1.92667 D31 -0.79276 0.00887 0.00000 0.04613 0.04581 -0.74694 D32 1.21128 0.00580 0.00000 0.04154 0.04123 1.25250 D33 -2.97380 0.00998 0.00000 0.04539 0.04498 -2.92882 D34 3.11298 -0.00169 0.00000 -0.01456 -0.01457 3.09841 D35 -1.16617 -0.00476 0.00000 -0.01915 -0.01916 -1.18533 D36 0.93194 -0.00058 0.00000 -0.01530 -0.01541 0.91653 D37 1.30027 -0.00298 0.00000 -0.01327 -0.01301 1.28726 D38 -2.97888 -0.00606 0.00000 -0.01786 -0.01760 -2.99648 D39 -0.88077 -0.00188 0.00000 -0.01401 -0.01385 -0.89462 D40 1.15338 -0.01599 0.00000 -0.03035 -0.03045 1.12293 D41 3.01561 0.00241 0.00000 -0.00495 -0.00515 3.01046 D42 -0.76398 -0.02202 0.00000 -0.06088 -0.06104 -0.82502 D43 3.09159 -0.00325 0.00000 0.00557 0.00555 3.09715 D44 -1.32936 0.01515 0.00000 0.03097 0.03085 -1.29850 D45 1.17424 -0.00928 0.00000 -0.02496 -0.02504 1.14920 D46 -1.31447 0.01001 0.00000 0.03309 0.03307 -1.28140 D47 0.54777 0.02842 0.00000 0.05849 0.05837 0.60614 D48 3.05136 0.00398 0.00000 0.00256 0.00248 3.05384 D49 -0.00013 -0.00001 0.00000 0.00011 0.00012 -0.00001 D50 -3.10797 -0.00685 0.00000 -0.02354 -0.02300 -3.13097 D51 3.10741 0.00682 0.00000 0.02352 0.02299 3.13040 D52 -0.00043 -0.00003 0.00000 -0.00013 -0.00013 -0.00056 D53 0.00011 0.00001 0.00000 0.00005 0.00005 0.00016 D54 -1.99264 -0.00042 0.00000 0.00225 0.00225 -1.99039 D55 2.10496 0.00373 0.00000 0.01716 0.01701 2.12197 D56 -2.10484 -0.00372 0.00000 -0.01708 -0.01693 -2.12178 D57 2.18559 -0.00416 0.00000 -0.01489 -0.01473 2.17086 D58 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D59 1.99278 0.00044 0.00000 -0.00216 -0.00217 1.99062 D60 0.00003 0.00000 0.00000 0.00003 0.00003 0.00007 D61 -2.18555 0.00416 0.00000 0.01494 0.01479 -2.17076 D62 2.26760 -0.00592 0.00000 -0.00499 -0.00559 2.26201 D63 0.40511 -0.01062 0.00000 -0.01690 -0.01703 0.38808 D64 -1.91326 -0.02619 0.00000 -0.08158 -0.08066 -1.99392 D65 -1.05570 0.01348 0.00000 0.03148 0.03088 -1.02482 D66 -2.91818 0.00879 0.00000 0.01957 0.01944 -2.89874 D67 1.04663 -0.00678 0.00000 -0.04510 -0.04419 1.00244 D68 -0.67300 0.01672 0.00000 0.03271 0.03286 -0.64014 D69 2.62695 0.00118 0.00000 0.00065 0.00085 2.62780 D70 0.00022 0.00002 0.00000 0.00004 0.00004 0.00026 D71 -1.90089 0.00000 0.00000 0.00804 0.00844 -1.89245 D72 1.78989 0.00487 0.00000 -0.00243 -0.00313 1.78676 D73 1.90167 0.00008 0.00000 -0.00795 -0.00835 1.89332 D74 0.00056 0.00006 0.00000 0.00006 0.00006 0.00062 D75 -2.59184 0.00493 0.00000 -0.01041 -0.01152 -2.60336 D76 -1.78995 -0.00488 0.00000 0.00237 0.00307 -1.78688 D77 2.59212 -0.00490 0.00000 0.01038 0.01147 2.60360 D78 -0.00027 -0.00003 0.00000 -0.00010 -0.00011 -0.00038 D79 -2.27648 0.00630 0.00000 0.00570 0.00629 -2.27019 D80 1.04592 -0.01317 0.00000 -0.03089 -0.03029 1.01563 D81 -0.40608 0.01053 0.00000 0.01683 0.01695 -0.38913 D82 2.91632 -0.00893 0.00000 -0.01976 -0.01963 2.89669 D83 1.91411 0.02625 0.00000 0.08174 0.08081 1.99492 D84 -1.04668 0.00678 0.00000 0.04515 0.04423 -1.00245 D85 0.67329 -0.01670 0.00000 -0.03268 -0.03283 0.64046 D86 -2.62583 -0.00109 0.00000 -0.00051 -0.00071 -2.62655 Item Value Threshold Converged? Maximum Force 0.085823 0.000450 NO RMS Force 0.014328 0.000300 NO Maximum Displacement 0.113753 0.001800 NO RMS Displacement 0.029053 0.001200 NO Predicted change in Energy=-5.502483D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120304 1.258618 -0.016739 2 6 0 -1.120498 -1.258956 -0.017048 3 6 0 -2.104645 -0.761067 -0.840616 4 6 0 -2.104640 0.761586 -0.840533 5 1 0 -1.095755 2.343233 -0.086403 6 1 0 -1.095868 -2.343499 -0.086968 7 1 0 -2.759648 -1.413445 -1.376457 8 1 0 -2.759182 1.414249 -1.376538 9 6 0 -0.670393 0.897836 1.388085 10 1 0 0.269770 1.368236 1.619350 11 1 0 -1.434596 1.236745 2.071567 12 6 0 -0.670694 -0.898139 1.387898 13 1 0 -1.435211 -1.236377 2.071396 14 1 0 0.269208 -1.369085 1.619076 15 6 0 1.980277 1.086937 -0.259370 16 6 0 0.876282 0.730717 -1.209042 17 6 0 0.877576 -0.708161 -1.209653 18 6 0 1.981196 -1.064098 -0.259975 19 8 0 2.819003 0.011780 -0.190074 20 1 0 0.556687 1.080287 -2.165894 21 1 0 0.558325 -1.058122 -2.166445 22 8 0 2.265550 2.115973 0.270199 23 8 0 2.266773 -2.092841 0.270100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.517574 0.000000 3 C 2.393079 1.376483 0.000000 4 C 1.376443 2.393586 1.522653 0.000000 5 H 1.087127 3.602941 3.350130 2.021922 0.000000 6 H 3.602884 1.087073 2.022303 3.350677 4.686731 7 H 3.417046 2.135105 1.068527 2.333883 4.306438 8 H 2.135228 3.417532 2.334016 1.068502 2.300968 9 C 1.518589 2.613187 3.126683 2.653746 2.108131 10 H 2.149677 3.393048 4.027805 3.472301 2.392670 11 H 2.111938 3.269479 3.594584 3.025733 2.448665 12 C 2.612806 1.518678 2.653541 3.126786 3.586186 13 H 3.268711 2.112144 3.025538 3.594346 4.193439 14 H 3.392854 2.149491 3.472024 4.027976 4.307329 15 C 3.114795 3.895733 4.521013 4.138859 3.327186 16 C 2.384664 3.060519 3.353667 3.003773 2.783785 17 C 3.046767 2.391230 3.005434 3.345149 3.803516 18 C 3.882457 3.117288 4.138003 4.512674 4.594307 19 O 4.135551 4.142990 5.026212 5.022705 4.557603 20 H 2.731843 3.592011 3.497089 2.990120 2.941068 21 H 3.578591 2.734719 2.989561 3.487229 4.316454 22 O 3.504483 4.789361 5.348820 4.708148 3.387799 23 O 4.773557 3.500203 4.702830 5.337651 5.577853 6 7 8 9 10 6 H 0.000000 7 H 2.301292 0.000000 8 H 4.307003 2.827694 0.000000 9 C 3.586511 4.165297 3.503265 0.000000 10 H 4.307373 5.088220 4.260519 1.076414 0.000000 11 H 4.194301 4.546223 3.698036 1.079820 1.768235 12 C 2.108333 3.502988 4.165457 1.795975 2.464650 13 H 2.449369 3.697726 4.546094 2.367852 3.145682 14 H 2.392384 4.260182 5.088399 2.464780 2.737321 15 C 4.610887 5.474183 4.880335 3.126647 2.556277 16 C 3.820893 4.224387 3.702955 3.027409 2.962109 17 C 2.798076 3.708726 4.214082 3.423986 3.561476 18 C 3.336933 4.883050 5.464440 3.687304 3.518108 19 O 4.569921 5.878785 5.872884 3.930848 3.407722 20 H 4.333033 4.223741 3.424851 3.764277 3.807008 21 H 2.951741 3.429181 4.212176 4.239128 4.505854 22 O 5.595855 6.357742 5.334051 3.369465 2.522391 23 O 3.390823 5.332695 6.345969 4.338317 4.217529 11 12 13 14 15 11 H 0.000000 12 C 2.368265 0.000000 13 H 2.473122 1.079843 0.000000 14 H 3.146116 1.076406 1.768403 0.000000 15 C 4.137278 3.698874 4.742976 3.533887 0.000000 16 C 4.044579 3.433715 4.469198 3.574347 1.499191 17 C 4.460404 3.029934 4.048861 2.967935 2.311139 18 C 4.732610 3.126587 4.139663 2.560225 2.151035 19 O 4.970780 3.936487 4.976994 3.417786 1.365367 20 H 4.684631 4.248537 5.223908 4.517528 2.379388 21 H 5.215256 3.764231 4.686711 3.809259 3.203148 22 O 4.208212 4.353809 5.308314 4.236801 1.191948 23 O 5.294484 3.362365 4.205103 2.516709 3.236265 16 17 18 19 20 16 C 0.000000 17 C 1.438878 0.000000 18 C 2.311476 1.498851 0.000000 19 O 2.308534 2.308028 1.365401 0.000000 20 H 1.067664 2.053269 3.203145 3.188047 0.000000 21 H 2.053694 1.067635 2.378912 3.187694 2.138409 22 O 2.457062 3.477379 3.236479 2.223913 3.150779 23 O 3.477615 2.457005 1.191993 2.223993 4.350540 21 22 23 21 H 0.000000 22 O 4.350486 0.000000 23 O 3.150585 4.208815 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 1.510482 -1.261772 0.078520 2 6 0 1.526335 1.255746 0.072730 3 6 0 2.509433 0.749945 -0.747264 4 6 0 2.499958 -0.772674 -0.743865 5 1 0 1.479363 -2.346363 0.011156 6 1 0 1.508628 2.340265 0.000386 7 1 0 3.169825 1.397064 -1.282868 8 1 0 3.151772 -1.430566 -1.276793 9 6 0 1.059297 -0.895121 1.481414 10 1 0 0.115647 -1.359161 1.711327 11 1 0 1.819657 -1.237272 2.167561 12 6 0 1.070768 0.900813 1.477317 13 1 0 1.835655 1.235791 2.162006 14 1 0 0.133236 1.378096 1.705094 15 6 0 -1.588351 -1.071359 -0.172315 16 6 0 -0.479780 -0.724090 -1.119969 17 6 0 -0.472123 0.714764 -1.123716 18 6 0 -1.575890 1.079634 -0.177606 19 8 0 -2.420545 0.009139 -0.107479 20 1 0 -0.159962 -1.077736 -2.075247 21 1 0 -0.148299 1.060635 -2.080459 22 8 0 -1.881349 -2.097439 0.358771 23 8 0 -1.856394 2.111292 0.349504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2451892 0.7621630 0.6223700 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 799.6305882444 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= 4.25D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000127 -0.006076 -0.000061 Ang= -0.70 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) = -605.468680905 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0029 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 -0.019375087 0.076919276 -0.009004852 2 6 -0.019333448 -0.075972931 -0.009003357 3 6 0.017081639 0.085860357 0.032320811 4 6 0.017039019 -0.085960427 0.032342451 5 1 0.007744333 -0.000585651 -0.002753462 6 1 0.007896936 0.000610015 -0.002892499 7 1 0.005412428 0.004128551 -0.011429343 8 1 0.005392714 -0.004132202 -0.011393843 9 6 0.000138422 -0.085566296 -0.017344662 10 1 0.000997446 -0.005112397 0.002599102 11 1 -0.000322166 -0.002845691 0.001227361 12 6 0.000126266 0.085427104 -0.017260666 13 1 -0.000311635 0.002798344 0.001221050 14 1 0.001024306 0.005159812 0.002580231 15 6 0.008097190 0.073351392 -0.034710511 16 6 -0.012719021 -0.093873242 0.005454973 17 6 -0.012439856 0.092965872 0.005231660 18 6 0.008107977 -0.073268041 -0.034795792 19 8 -0.005284373 0.000059863 0.031695890 20 1 0.002855646 0.035060872 0.014081630 21 1 0.002931090 -0.035013124 0.014059704 22 8 -0.007558875 0.002693933 0.003905641 23 8 -0.007500950 -0.002705389 0.003868483 ------------------------------------------------------------------- Cartesian Forces: Max 0.093873242 RMS 0.034265349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058469020 RMS 0.011200486 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 --- -0.13757 0.00327 0.00369 0.00516 0.00608 Eigenvalues --- 0.01022 0.01167 0.01260 0.01989 0.02487 Eigenvalues --- 0.02729 0.02838 0.02941 0.03636 0.03830 Eigenvalues --- 0.04065 0.04417 0.05204 0.05841 0.05880 Eigenvalues --- 0.06101 0.06552 0.06662 0.07002 0.07030 Eigenvalues --- 0.07293 0.07378 0.09225 0.09256 0.09758 Eigenvalues --- 0.10430 0.11149 0.12506 0.14140 0.15985 Eigenvalues --- 0.15998 0.16567 0.19777 0.21468 0.23548 Eigenvalues --- 0.24685 0.25800 0.25824 0.27358 0.28304 Eigenvalues --- 0.28574 0.29689 0.30362 0.32121 0.35605 Eigenvalues --- 0.35607 0.35825 0.35827 0.35885 0.35903 Eigenvalues --- 0.36021 0.36058 0.37070 0.37075 0.56230 Eigenvalues --- 0.56630 1.10341 1.109131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R20 R5 1 0.58239 0.58015 0.25670 -0.20770 -0.17700 R1 A49 R14 D75 D77 1 -0.17698 -0.09541 0.08944 -0.08549 0.08531 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.13128 -0.17698 -0.03497 -0.13757 2 R2 0.00704 0.00553 0.00011 0.00327 3 R3 -0.03241 -0.01551 0.00005 0.00369 4 R4 -0.06570 0.58015 -0.02364 0.00516 5 R5 -0.13121 -0.17700 0.00005 0.00608 6 R6 0.00699 0.00558 -0.00011 0.01022 7 R7 -0.03232 -0.01563 -0.00062 0.01167 8 R8 -0.06566 0.58239 0.04399 0.01260 9 R9 -0.34142 0.25670 -0.03069 0.01989 10 R10 -0.00263 0.00059 0.05443 0.02487 11 R11 -0.00265 0.00059 0.00088 0.02729 12 R12 -0.00655 0.00026 -0.00064 0.02838 13 R13 -0.00152 -0.00222 0.03259 0.02941 14 R14 -0.38252 0.08944 0.00040 0.03636 15 R15 -0.00150 -0.00226 -0.00029 0.03830 16 R16 -0.00655 0.00025 0.02593 0.04065 17 R17 -0.01676 0.00879 -0.01796 0.04417 18 R18 0.12879 -0.02289 -0.00003 0.05204 19 R19 0.00245 -0.01506 0.01343 0.05841 20 R20 -0.10260 -0.20770 -0.00120 0.05880 21 R21 -0.01269 -0.00458 0.01297 0.06101 22 R22 -0.01702 0.00866 0.00026 0.06552 23 R23 -0.01272 -0.00465 -0.00047 0.06662 24 R24 0.12890 -0.02274 -0.02092 0.07002 25 R25 0.00250 -0.01502 -0.00030 0.07030 26 A1 0.08111 -0.01298 -0.00004 0.07293 27 A2 -0.13456 0.07644 0.00115 0.07378 28 A3 -0.01822 -0.00645 0.00809 0.09225 29 A4 0.07541 -0.01447 -0.05309 0.09256 30 A5 -0.01614 -0.01024 -0.00693 0.09758 31 A6 0.01513 -0.06270 -0.02695 0.10430 32 A7 0.08142 -0.01317 -0.00831 0.11149 33 A8 -0.13483 0.07659 -0.00005 0.12506 34 A9 -0.01830 -0.00731 0.00001 0.14140 35 A10 0.07549 -0.01461 0.00570 0.15985 36 A11 -0.01768 -0.00782 -0.00002 0.15998 37 A12 0.01482 -0.06293 -0.01127 0.16567 38 A13 0.07918 -0.01894 -0.00004 0.19777 39 A14 -0.00477 0.01319 -0.01321 0.21468 40 A15 -0.07382 0.00579 0.00954 0.23548 41 A16 0.07884 -0.01915 -0.00008 0.24685 42 A17 -0.00461 0.01339 -0.03750 0.25800 43 A18 -0.07367 0.00580 0.00237 0.25824 44 A19 0.00446 0.01199 -0.01821 0.27358 45 A20 -0.00814 -0.01678 -0.00003 0.28304 46 A21 0.06177 -0.00816 -0.00002 0.28574 47 A22 0.02505 0.00412 -0.01356 0.29689 48 A23 -0.04377 0.01055 -0.03889 0.30362 49 A24 -0.03711 -0.00468 -0.02171 0.32121 50 A25 0.06194 -0.00822 -0.00009 0.35605 51 A26 -0.00805 -0.01688 -0.00256 0.35607 52 A27 0.00429 0.01215 -0.00001 0.35825 53 A28 -0.03738 -0.00478 -0.00069 0.35827 54 A29 -0.04369 0.01056 -0.00002 0.35885 55 A30 0.02516 0.00419 -0.00432 0.35903 56 A31 -0.09161 0.02641 0.00001 0.36021 57 A32 0.01366 0.02405 0.00536 0.36058 58 A33 0.09993 -0.05353 -0.00002 0.37070 59 A34 -0.02458 -0.03084 -0.00151 0.37075 60 A35 0.01024 -0.00316 0.00036 0.56230 61 A36 -0.00786 -0.04514 0.03816 0.56630 62 A37 0.09107 0.00296 0.00001 1.10341 63 A38 -0.11995 0.05739 0.00510 1.10913 64 A39 0.05778 -0.00337 0.000001000.00000 65 A40 0.00779 -0.00105 0.000001000.00000 66 A41 -0.02478 -0.03144 0.000001000.00000 67 A42 -0.00785 -0.04566 0.000001000.00000 68 A43 0.09136 0.00283 0.000001000.00000 69 A44 0.05806 -0.00336 0.000001000.00000 70 A45 -0.12009 0.05729 0.000001000.00000 71 A46 -0.09172 0.02656 0.000001000.00000 72 A47 0.01377 0.02404 0.000001000.00000 73 A48 0.09984 -0.05368 0.000001000.00000 74 A49 0.11852 -0.09541 0.000001000.00000 75 D1 -0.03059 -0.00501 0.000001000.00000 76 D2 0.02541 -0.00085 0.000001000.00000 77 D3 0.05973 0.06356 0.000001000.00000 78 D4 0.11573 0.06772 0.000001000.00000 79 D5 -0.03167 0.01352 0.000001000.00000 80 D6 0.02433 0.01767 0.000001000.00000 81 D7 -0.08085 -0.03943 0.000001000.00000 82 D8 -0.05274 -0.03781 0.000001000.00000 83 D9 -0.06956 -0.05377 0.000001000.00000 84 D10 0.01222 0.02691 0.000001000.00000 85 D11 0.04033 0.02853 0.000001000.00000 86 D12 0.02351 0.01257 0.000001000.00000 87 D13 0.01830 -0.00946 0.000001000.00000 88 D14 0.04641 -0.00784 0.000001000.00000 89 D15 0.02958 -0.02380 0.000001000.00000 90 D16 -0.01153 -0.01616 0.000001000.00000 91 D17 0.08252 -0.02400 0.000001000.00000 92 D18 0.14319 -0.04155 0.000001000.00000 93 D19 -0.08750 0.00272 0.000001000.00000 94 D20 0.00655 -0.00512 0.000001000.00000 95 D21 0.06722 -0.02267 0.000001000.00000 96 D22 -0.16587 0.03515 0.000001000.00000 97 D23 -0.07182 0.02732 0.000001000.00000 98 D24 -0.01115 0.00976 0.000001000.00000 99 D25 0.03067 0.00401 0.000001000.00000 100 D26 -0.02506 0.00019 0.000001000.00000 101 D27 -0.05984 -0.06423 0.000001000.00000 102 D28 -0.11557 -0.06806 0.000001000.00000 103 D29 0.03003 -0.01227 0.000001000.00000 104 D30 -0.02570 -0.01609 0.000001000.00000 105 D31 0.06963 0.05436 0.000001000.00000 106 D32 0.05262 0.03822 0.000001000.00000 107 D33 0.08082 0.03996 0.000001000.00000 108 D34 -0.02370 -0.01162 0.000001000.00000 109 D35 -0.04072 -0.02777 0.000001000.00000 110 D36 -0.01251 -0.02603 0.000001000.00000 111 D37 -0.02808 0.02238 0.000001000.00000 112 D38 -0.04510 0.00623 0.000001000.00000 113 D39 -0.01689 0.00797 0.000001000.00000 114 D40 -0.08246 0.02393 0.000001000.00000 115 D41 0.01096 0.01625 0.000001000.00000 116 D42 -0.14292 0.04149 0.000001000.00000 117 D43 -0.00672 0.00529 0.000001000.00000 118 D44 0.08670 -0.00240 0.000001000.00000 119 D45 -0.06717 0.02285 0.000001000.00000 120 D46 0.07155 -0.02740 0.000001000.00000 121 D47 0.16498 -0.03509 0.000001000.00000 122 D48 0.01110 -0.00984 0.000001000.00000 123 D49 0.00001 0.00031 0.000001000.00000 124 D50 -0.06108 -0.00421 0.000001000.00000 125 D51 0.06083 0.00448 0.000001000.00000 126 D52 -0.00026 -0.00004 0.000001000.00000 127 D53 0.00005 -0.00018 0.000001000.00000 128 D54 -0.00445 0.02478 0.000001000.00000 129 D55 0.02451 0.01536 0.000001000.00000 130 D56 -0.02445 -0.01555 0.000001000.00000 131 D57 -0.02895 0.00941 0.000001000.00000 132 D58 0.00000 -0.00001 0.000001000.00000 133 D59 0.00453 -0.02496 0.000001000.00000 134 D60 0.00003 0.00000 0.000001000.00000 135 D61 0.02898 -0.00942 0.000001000.00000 136 D62 -0.07055 0.02962 0.000001000.00000 137 D63 -0.10471 0.04239 0.000001000.00000 138 D64 -0.20755 -0.03731 0.000001000.00000 139 D65 0.11675 -0.00017 0.000001000.00000 140 D66 0.08259 0.01259 0.000001000.00000 141 D67 -0.02025 -0.06710 0.000001000.00000 142 D68 0.15031 -0.03099 0.000001000.00000 143 D69 -0.00634 -0.01185 0.000001000.00000 144 D70 0.00014 -0.00019 0.000001000.00000 145 D71 -0.00585 0.03322 0.000001000.00000 146 D72 0.01306 -0.05213 0.000001000.00000 147 D73 0.00636 -0.03354 0.000001000.00000 148 D74 0.00037 -0.00014 0.000001000.00000 149 D75 0.01928 -0.08549 0.000001000.00000 150 D76 -0.01323 0.05191 0.000001000.00000 151 D77 -0.01922 0.08531 0.000001000.00000 152 D78 -0.00031 -0.00004 0.000001000.00000 153 D79 0.07274 -0.03139 0.000001000.00000 154 D80 -0.11502 -0.00131 0.000001000.00000 155 D81 0.10419 -0.04218 0.000001000.00000 156 D82 -0.08358 -0.01209 0.000001000.00000 157 D83 0.20782 0.03747 0.000001000.00000 158 D84 0.02005 0.06756 0.000001000.00000 159 D85 -0.15014 0.03094 0.000001000.00000 160 D86 0.00693 0.01153 0.000001000.00000 RFO step: Lambda0=8.379670052D-03 Lambda=-1.04160260D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.02721951 RMS(Int)= 0.00119597 Iteration 2 RMS(Cart)= 0.00133475 RMS(Int)= 0.00059285 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00059285 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60110 -0.01648 0.00000 -0.02884 -0.02866 2.57244 R2 2.05437 -0.00023 0.00000 -0.00377 -0.00377 2.05060 R3 2.86972 -0.00393 0.00000 -0.00392 -0.00391 2.86581 R4 4.50636 -0.01034 0.00000 0.09663 0.09652 4.60288 R5 2.60118 -0.01647 0.00000 -0.02879 -0.02861 2.57257 R6 2.05427 -0.00024 0.00000 -0.00378 -0.00378 2.05049 R7 2.86989 -0.00391 0.00000 -0.00387 -0.00386 2.86602 R8 4.51877 -0.01039 0.00000 0.09701 0.09689 4.61566 R9 2.87740 -0.05655 0.00000 -0.06578 -0.06532 2.81208 R10 2.01922 -0.00011 0.00000 0.00113 0.00113 2.02036 R11 2.01918 -0.00011 0.00000 0.00113 0.00113 2.02030 R12 2.03413 -0.00080 0.00000 0.00046 0.00046 2.03459 R13 2.04056 0.00011 0.00000 0.00064 0.00064 2.04121 R14 3.39390 -0.05847 0.00000 -0.15849 -0.15844 3.23546 R15 2.04061 0.00012 0.00000 0.00064 0.00064 2.04125 R16 2.03411 -0.00081 0.00000 0.00044 0.00044 2.03455 R17 2.83306 -0.00179 0.00000 -0.00045 -0.00048 2.83258 R18 2.58017 0.02844 0.00000 0.02720 0.02727 2.60744 R19 2.25245 0.00225 0.00000 -0.00345 -0.00345 2.24900 R20 2.71909 -0.01216 0.00000 -0.07583 -0.07642 2.64266 R21 2.01759 -0.00200 0.00000 -0.00147 -0.00147 2.01612 R22 2.83242 -0.00183 0.00000 -0.00052 -0.00054 2.83188 R23 2.01754 -0.00200 0.00000 -0.00149 -0.00149 2.01605 R24 2.58023 0.02847 0.00000 0.02731 0.02738 2.60761 R25 2.25254 0.00226 0.00000 -0.00345 -0.00345 2.24909 A1 1.91565 0.01178 0.00000 0.04228 0.04275 1.95840 A2 2.31821 -0.02140 0.00000 -0.05147 -0.05213 2.26607 A3 1.79217 -0.00142 0.00000 -0.01592 -0.01772 1.77446 A4 1.86462 0.01109 0.00000 0.03543 0.03574 1.90036 A5 1.74154 -0.00177 0.00000 -0.00200 -0.00169 1.73985 A6 1.73340 0.00313 0.00000 -0.01292 -0.01467 1.71872 A7 1.91621 0.01181 0.00000 0.04225 0.04272 1.95893 A8 2.31765 -0.02143 0.00000 -0.05149 -0.05216 2.26549 A9 1.78820 -0.00143 0.00000 -0.01606 -0.01785 1.77036 A10 1.86484 0.01110 0.00000 0.03541 0.03572 1.90056 A11 1.75056 -0.00199 0.00000 -0.00230 -0.00198 1.74857 A12 1.73066 0.00309 0.00000 -0.01312 -0.01486 1.71580 A13 1.94086 0.01205 0.00000 0.03101 0.03170 1.97257 A14 2.11470 -0.00071 0.00000 0.00033 -0.00014 2.11455 A15 2.22758 -0.01128 0.00000 -0.03111 -0.03157 2.19600 A16 1.94028 0.01202 0.00000 0.03096 0.03166 1.97194 A17 2.11500 -0.00070 0.00000 0.00036 -0.00012 2.11488 A18 2.22786 -0.01127 0.00000 -0.03110 -0.03156 2.19629 A19 1.93232 0.00013 0.00000 0.00054 0.00050 1.93281 A20 1.87686 -0.00161 0.00000 -0.01343 -0.01345 1.86340 A21 1.81052 0.00900 0.00000 0.04019 0.04068 1.85120 A22 1.92302 0.00229 0.00000 0.00133 0.00121 1.92423 A23 2.02325 -0.00528 0.00000 -0.01761 -0.01805 2.00520 A24 1.88999 -0.00419 0.00000 -0.00969 -0.00976 1.88024 A25 1.81083 0.00902 0.00000 0.04017 0.04067 1.85150 A26 1.87701 -0.00160 0.00000 -0.01339 -0.01342 1.86359 A27 1.93195 0.00011 0.00000 0.00050 0.00045 1.93241 A28 1.88944 -0.00421 0.00000 -0.00970 -0.00976 1.87968 A29 2.02344 -0.00527 0.00000 -0.01758 -0.01802 2.00542 A30 1.92327 0.00230 0.00000 0.00133 0.00121 1.92448 A31 1.87277 -0.01405 0.00000 -0.01651 -0.01711 1.85565 A32 2.29537 0.00207 0.00000 0.01037 0.01028 2.30565 A33 2.10628 0.01390 0.00000 0.01153 0.01140 2.11768 A34 1.82062 -0.00498 0.00000 -0.02317 -0.02401 1.79661 A35 1.79501 0.00094 0.00000 0.01121 0.01121 1.80622 A36 1.69611 0.00088 0.00000 -0.01896 -0.02042 1.67569 A37 1.81029 0.01376 0.00000 0.02532 0.02556 1.83586 A38 2.36079 -0.01696 0.00000 -0.03832 -0.04013 2.32066 A39 1.90425 0.00712 0.00000 0.04344 0.04398 1.94823 A40 1.80223 0.00060 0.00000 0.01058 0.01058 1.81282 A41 1.81785 -0.00502 0.00000 -0.02314 -0.02397 1.79388 A42 1.69269 0.00089 0.00000 -0.01916 -0.02059 1.67210 A43 1.81096 0.01382 0.00000 0.02532 0.02556 1.83652 A44 1.90488 0.00714 0.00000 0.04351 0.04406 1.94893 A45 2.36052 -0.01699 0.00000 -0.03841 -0.04022 2.32030 A46 1.87247 -0.01408 0.00000 -0.01649 -0.01709 1.85537 A47 2.29577 0.00210 0.00000 0.01041 0.01032 2.30609 A48 2.10630 0.01389 0.00000 0.01144 0.01131 2.11761 A49 1.81415 0.01134 0.00000 0.01279 0.01280 1.82694 D1 3.07388 -0.00347 0.00000 -0.01158 -0.01151 3.06237 D2 -0.07755 0.00189 0.00000 0.01048 0.01053 -0.06703 D3 -0.78669 0.00695 0.00000 0.05730 0.05704 -0.72966 D4 2.34506 0.01231 0.00000 0.07935 0.07907 2.42413 D5 1.23394 -0.00480 0.00000 -0.01650 -0.01564 1.21830 D6 -1.91749 0.00056 0.00000 0.00556 0.00640 -1.91110 D7 2.92885 -0.00933 0.00000 -0.05063 -0.05003 2.87882 D8 -1.25266 -0.00746 0.00000 -0.05706 -0.05659 -1.30925 D9 0.74720 -0.00871 0.00000 -0.05508 -0.05471 0.69249 D10 -0.91717 0.00153 0.00000 0.02005 0.02024 -0.89693 D11 1.18450 0.00340 0.00000 0.01362 0.01369 1.19819 D12 -3.09882 0.00215 0.00000 0.01560 0.01557 -3.08326 D13 0.88523 0.00339 0.00000 0.02190 0.02149 0.90672 D14 2.98690 0.00526 0.00000 0.01546 0.01494 3.00184 D15 -1.29643 0.00401 0.00000 0.01744 0.01682 -1.27961 D16 -3.01093 -0.00074 0.00000 0.00813 0.00838 -3.00256 D17 -1.12569 0.01285 0.00000 0.03186 0.03185 -1.09385 D18 0.82098 0.02079 0.00000 0.07441 0.07441 0.89539 D19 1.30035 -0.01230 0.00000 -0.03170 -0.03145 1.26890 D20 -3.09760 0.00129 0.00000 -0.00796 -0.00798 -3.10557 D21 -1.15092 0.00923 0.00000 0.03459 0.03459 -1.11634 D22 -0.60263 -0.02418 0.00000 -0.06503 -0.06472 -0.66735 D23 1.28261 -0.01059 0.00000 -0.04130 -0.04125 1.24136 D24 -3.05390 -0.00265 0.00000 0.00125 0.00132 -3.05258 D25 -3.07371 0.00348 0.00000 0.01130 0.01123 -3.06247 D26 0.07824 -0.00185 0.00000 -0.01053 -0.01057 0.06766 D27 0.78630 -0.00696 0.00000 -0.05741 -0.05715 0.72915 D28 -2.34494 -0.01229 0.00000 -0.07924 -0.07896 -2.42390 D29 -1.22527 0.00455 0.00000 0.01576 0.01491 -1.21037 D30 1.92667 -0.00078 0.00000 -0.00607 -0.00690 1.91977 D31 -0.74694 0.00870 0.00000 0.05497 0.05460 -0.69234 D32 1.25250 0.00743 0.00000 0.05696 0.05649 1.30899 D33 -2.92882 0.00930 0.00000 0.05052 0.04993 -2.87889 D34 3.09841 -0.00218 0.00000 -0.01554 -0.01550 3.08291 D35 -1.18533 -0.00345 0.00000 -0.01355 -0.01362 -1.19895 D36 0.91653 -0.00158 0.00000 -0.01999 -0.02017 0.89636 D37 1.28726 -0.00380 0.00000 -0.01697 -0.01635 1.27091 D38 -2.99648 -0.00506 0.00000 -0.01498 -0.01446 -3.01095 D39 -0.89462 -0.00319 0.00000 -0.02142 -0.02102 -0.91564 D40 1.12293 -0.01283 0.00000 -0.03168 -0.03166 1.09127 D41 3.01046 0.00068 0.00000 -0.00828 -0.00852 3.00194 D42 -0.82502 -0.02075 0.00000 -0.07404 -0.07403 -0.89905 D43 3.09715 -0.00131 0.00000 0.00789 0.00791 3.10506 D44 -1.29850 0.01220 0.00000 0.03129 0.03105 -1.26746 D45 1.14920 -0.00922 0.00000 -0.03446 -0.03447 1.11473 D46 -1.28140 0.01057 0.00000 0.04103 0.04097 -1.24042 D47 0.60614 0.02408 0.00000 0.06443 0.06411 0.67025 D48 3.05384 0.00265 0.00000 -0.00133 -0.00140 3.05244 D49 -0.00001 0.00000 0.00000 0.00012 0.00013 0.00012 D50 -3.13097 -0.00588 0.00000 -0.02396 -0.02338 3.12884 D51 3.13040 0.00585 0.00000 0.02398 0.02340 -3.12938 D52 -0.00056 -0.00002 0.00000 -0.00011 -0.00010 -0.00066 D53 0.00016 0.00001 0.00000 0.00008 0.00008 0.00023 D54 -1.99039 -0.00067 0.00000 0.00036 0.00033 -1.99007 D55 2.12197 0.00356 0.00000 0.01937 0.01923 2.14120 D56 -2.12178 -0.00355 0.00000 -0.01925 -0.01911 -2.14089 D57 2.17086 -0.00423 0.00000 -0.01897 -0.01886 2.15200 D58 0.00004 0.00000 0.00000 0.00004 0.00004 0.00008 D59 1.99062 0.00069 0.00000 -0.00022 -0.00018 1.99043 D60 0.00007 0.00001 0.00000 0.00007 0.00007 0.00013 D61 -2.17076 0.00424 0.00000 0.01907 0.01897 -2.15178 D62 2.26201 -0.00569 0.00000 -0.01087 -0.01171 2.25030 D63 0.38808 -0.00977 0.00000 -0.02396 -0.02414 0.36394 D64 -1.99392 -0.02372 0.00000 -0.10043 -0.09908 -2.09300 D65 -1.02482 0.01099 0.00000 0.03398 0.03312 -0.99170 D66 -2.89874 0.00692 0.00000 0.02089 0.02069 -2.87806 D67 1.00244 -0.00704 0.00000 -0.05558 -0.05425 0.94819 D68 -0.64014 0.01483 0.00000 0.04211 0.04233 -0.59781 D69 2.62780 0.00116 0.00000 0.00286 0.00316 2.63096 D70 0.00026 0.00002 0.00000 0.00003 0.00003 0.00029 D71 -1.89245 0.00068 0.00000 0.01313 0.01373 -1.87872 D72 1.78676 0.00352 0.00000 -0.00302 -0.00394 1.78282 D73 1.89332 -0.00062 0.00000 -0.01307 -0.01367 1.87966 D74 0.00062 0.00005 0.00000 0.00003 0.00003 0.00065 D75 -2.60336 0.00288 0.00000 -0.01612 -0.01764 -2.62100 D76 -1.78688 -0.00353 0.00000 0.00295 0.00386 -1.78302 D77 2.60360 -0.00287 0.00000 0.01605 0.01756 2.62116 D78 -0.00038 -0.00003 0.00000 -0.00010 -0.00011 -0.00049 D79 -2.27019 0.00601 0.00000 0.01158 0.01241 -2.25778 D80 1.01563 -0.01072 0.00000 -0.03332 -0.03247 0.98316 D81 -0.38913 0.00971 0.00000 0.02394 0.02412 -0.36501 D82 2.89669 -0.00702 0.00000 -0.02097 -0.02076 2.87593 D83 1.99492 0.02376 0.00000 0.10049 0.09913 2.09405 D84 -1.00245 0.00703 0.00000 0.05559 0.05425 -0.94820 D85 0.64046 -0.01482 0.00000 -0.04209 -0.04231 0.59815 D86 -2.62655 -0.00110 0.00000 -0.00280 -0.00311 -2.62966 Item Value Threshold Converged? Maximum Force 0.058469 0.000450 NO RMS Force 0.011200 0.000300 NO Maximum Displacement 0.112185 0.001800 NO RMS Displacement 0.027259 0.001200 NO Predicted change in Energy=-4.603497D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.132167 1.275870 -0.007277 2 6 0 -1.132280 -1.276103 -0.007683 3 6 0 -2.094592 -0.743717 -0.810039 4 6 0 -2.094703 0.744369 -0.809838 5 1 0 -1.091674 2.358015 -0.076814 6 1 0 -1.091782 -2.358170 -0.077487 7 1 0 -2.753567 -1.369411 -1.373324 8 1 0 -2.753244 1.370352 -1.373255 9 6 0 -0.681939 0.855933 1.378647 10 1 0 0.262924 1.308870 1.626182 11 1 0 -1.446125 1.184915 2.067513 12 6 0 -0.682236 -0.856198 1.378434 13 1 0 -1.446780 -1.184521 2.067254 14 1 0 0.262337 -1.309734 1.625902 15 6 0 1.984277 1.103711 -0.276905 16 6 0 0.896781 0.710387 -1.230564 17 6 0 0.898214 -0.688049 -1.231243 18 6 0 1.985429 -1.080939 -0.277672 19 8 0 2.821289 0.011848 -0.171607 20 1 0 0.574927 1.103695 -2.168627 21 1 0 0.576808 -1.081794 -2.169234 22 8 0 2.242797 2.135481 0.256949 23 8 0 2.244520 -2.112401 0.256603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.551973 0.000000 3 C 2.376852 1.361343 0.000000 4 C 1.361277 2.377397 1.488086 0.000000 5 H 1.085133 3.635003 3.341289 2.036479 0.000000 6 H 3.634943 1.085072 2.036841 3.341846 4.716186 7 H 3.390065 2.121852 1.069126 2.284663 4.282118 8 H 2.121960 3.390580 2.284802 1.069097 2.327456 9 C 1.516521 2.582692 3.056930 2.607262 2.131314 10 H 2.148384 3.361279 3.963102 3.436752 2.415748 11 H 2.100380 3.234432 3.524265 2.982261 2.469805 12 C 2.582314 1.516635 2.607071 3.057027 3.551979 13 H 3.233602 2.100634 2.982077 3.523929 4.156042 14 H 3.361140 2.148183 3.436467 3.963308 4.264385 15 C 3.132820 3.930512 4.509368 4.129313 3.327882 16 C 2.435740 3.091709 3.352547 3.021116 2.828387 17 C 3.078558 2.442500 3.022813 3.344691 3.817181 18 C 3.917533 3.135457 4.128403 4.501381 4.619017 19 O 4.153862 4.161298 5.014416 5.011079 4.563417 20 H 2.759575 3.639736 3.519237 3.017011 2.954076 21 H 3.626739 2.762433 3.016303 3.509957 4.358250 22 O 3.492725 4.806255 5.314245 4.678369 3.358514 23 O 4.790828 3.488842 4.673213 5.303517 5.588022 6 7 8 9 10 6 H 0.000000 7 H 2.327739 0.000000 8 H 4.282680 2.739763 0.000000 9 C 3.552289 4.100872 3.482513 0.000000 10 H 4.264376 5.026873 4.254136 1.076658 0.000000 11 H 4.156926 4.480329 3.685354 1.080160 1.769459 12 C 2.131515 3.482237 4.101023 1.712131 2.375337 13 H 2.470504 3.685031 4.480103 2.285304 3.055262 14 H 2.415449 4.253775 5.027080 2.375480 2.618604 15 C 4.635357 5.455789 4.870030 3.148167 2.574275 16 C 3.834060 4.203687 3.711953 3.053117 2.986797 17 C 2.842629 3.717519 4.194082 3.419399 3.543467 18 C 3.337758 4.872552 5.446481 3.689135 3.507545 19 O 4.575804 5.867796 5.862159 3.922802 3.385195 20 H 4.374392 4.222279 3.432266 3.771505 3.813138 21 H 2.964580 3.436218 4.211395 4.233992 4.496552 22 O 5.605727 6.317098 5.310689 3.383715 2.545188 23 O 3.361984 5.309386 6.305843 4.316730 4.184205 11 12 13 14 15 11 H 0.000000 12 C 2.285716 0.000000 13 H 2.369436 1.080183 0.000000 14 H 3.055673 1.076640 1.769619 0.000000 15 C 4.155785 3.700227 4.743758 3.522850 0.000000 16 C 4.073291 3.428463 4.467500 3.555673 1.498939 17 C 4.459339 3.055570 4.077445 2.992341 2.302324 18 C 4.733873 3.147957 4.158060 2.577787 2.184650 19 O 4.959896 3.928208 4.965905 3.394975 1.379797 20 H 4.694266 4.243028 5.221678 4.507861 2.358999 21 H 5.213468 3.771211 4.696093 3.814958 3.215324 22 O 4.217803 4.331708 5.283237 4.203066 1.190120 23 O 5.269967 3.376752 4.214868 2.539351 3.270433 16 17 18 19 20 16 C 0.000000 17 C 1.398437 0.000000 18 C 2.302610 1.498565 0.000000 19 O 2.305012 2.304540 1.379890 0.000000 20 H 1.066884 2.047817 3.215254 3.197868 0.000000 21 H 2.048266 1.066848 2.358437 3.197540 2.185490 22 O 2.460762 3.463372 3.270691 2.242349 3.119262 23 O 3.463554 2.460692 1.190165 2.242423 4.360339 21 22 23 21 H 0.000000 22 O 4.360361 0.000000 23 O 3.118990 4.247883 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 1.521226 -1.279016 0.071518 2 6 0 1.537036 1.272902 0.066061 3 6 0 2.488687 0.733047 -0.743983 4 6 0 2.479645 -0.755008 -0.740838 5 1 0 1.473443 -2.361023 0.004494 6 1 0 1.502561 2.355062 -0.005510 7 1 0 3.146328 1.353579 -1.314491 8 1 0 3.129149 -1.386124 -1.308998 9 6 0 1.086265 -0.853646 1.460656 10 1 0 0.140933 -1.300268 1.717694 11 1 0 1.854672 -1.186013 2.143174 12 6 0 1.097094 0.858447 1.457054 13 1 0 1.869902 1.183369 2.138221 14 1 0 0.157629 1.318277 1.712228 15 6 0 -1.596433 -1.088149 -0.170017 16 6 0 -0.515291 -0.703378 -1.134331 17 6 0 -0.508126 0.695037 -1.137763 18 6 0 -1.584151 1.096460 -0.175095 19 8 0 -2.425715 0.009057 -0.059249 20 1 0 -0.204444 -1.100467 -2.074510 21 1 0 -0.192884 1.084987 -2.079423 22 8 0 -1.856410 -2.117278 0.368213 23 8 0 -1.832001 2.130526 0.359479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2446808 0.7646044 0.6227289 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 800.7638526786 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= 3.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000125 -0.004961 -0.000030 Ang= -0.57 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) = -605.513520790 A.U. after 14 cycles NFock= 14 Conv=0.74D-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 -0.021407033 0.067942658 -0.000833262 2 6 -0.021344146 -0.067116478 -0.000853284 3 6 0.012250228 0.058973601 0.023851101 4 6 0.012235817 -0.059099570 0.023882631 5 1 0.006326453 -0.001311153 -0.002302353 6 1 0.006439720 0.001325857 -0.002416158 7 1 0.005721657 0.003366495 -0.010750274 8 1 0.005698964 -0.003366972 -0.010715654 9 6 0.002542084 -0.068738228 -0.016692698 10 1 0.000324277 -0.003173776 0.003140688 11 1 0.000990372 0.000118996 0.001604377 12 6 0.002527690 0.068607168 -0.016605239 13 1 0.000996237 -0.000172718 0.001591252 14 1 0.000345718 0.003217443 0.003133183 15 6 0.006711690 0.050754430 -0.027200794 16 6 -0.003455859 -0.070779979 -0.001773513 17 6 -0.003274374 0.070024713 -0.001950086 18 6 0.006747710 -0.050651645 -0.027224389 19 8 -0.010503751 0.000033371 0.029771058 20 1 -0.000539754 0.030915485 0.014651247 21 1 -0.000476265 -0.030860222 0.014621994 22 8 -0.004455962 0.002587744 0.001559845 23 8 -0.004401474 -0.002597218 0.001510328 ------------------------------------------------------------------- Cartesian Forces: Max 0.070779979 RMS 0.026636024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041698800 RMS 0.008328685 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 --- -0.13437 0.00321 0.00372 0.00518 0.00567 Eigenvalues --- 0.01001 0.01122 0.01295 0.01985 0.02709 Eigenvalues --- 0.02779 0.02847 0.03006 0.03537 0.03770 Eigenvalues --- 0.04028 0.04334 0.05185 0.05767 0.06133 Eigenvalues --- 0.06180 0.06661 0.07020 0.07221 0.07243 Eigenvalues --- 0.07375 0.07576 0.09206 0.09435 0.09891 Eigenvalues --- 0.10609 0.11137 0.12775 0.14201 0.15981 Eigenvalues --- 0.15998 0.16192 0.19887 0.21494 0.23867 Eigenvalues --- 0.24844 0.25798 0.26232 0.27600 0.28339 Eigenvalues --- 0.28690 0.29704 0.30276 0.32247 0.35605 Eigenvalues --- 0.35607 0.35825 0.35828 0.35885 0.35906 Eigenvalues --- 0.36021 0.36065 0.37070 0.37075 0.56469 Eigenvalues --- 0.56664 1.10341 1.109321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R20 R5 1 0.57975 0.57759 0.27142 -0.20066 -0.17829 R1 R14 A49 D75 D77 1 -0.17826 0.10679 -0.09400 -0.08464 0.08446 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.09768 -0.17826 -0.02363 -0.13437 2 R2 0.00350 0.00538 0.00005 0.00321 3 R3 -0.02346 -0.01419 0.00006 0.00372 4 R4 -0.10934 0.57759 -0.01882 0.00518 5 R5 -0.09762 -0.17829 0.00001 0.00567 6 R6 0.00346 0.00544 -0.00006 0.01001 7 R7 -0.02340 -0.01431 -0.00020 0.01122 8 R8 -0.10991 0.57975 0.02966 0.01295 9 R9 -0.31258 0.27142 0.01228 0.01985 10 R10 -0.00140 0.00066 0.00114 0.02709 11 R11 -0.00142 0.00066 -0.03516 0.02779 12 R12 -0.00431 0.00022 0.00048 0.02847 13 R13 -0.00082 -0.00202 0.04826 0.03006 14 R14 -0.38444 0.10679 0.00041 0.03537 15 R15 -0.00080 -0.00206 -0.00024 0.03770 16 R16 -0.00432 0.00022 0.02171 0.04028 17 R17 -0.01207 0.00843 0.00862 0.04334 18 R18 0.11486 -0.02305 -0.00002 0.05185 19 R19 0.00048 -0.01448 0.00979 0.05767 20 R20 -0.10212 -0.20066 -0.00398 0.06133 21 R21 -0.00917 -0.00498 0.01544 0.06180 22 R22 -0.01223 0.00832 0.00017 0.06661 23 R23 -0.00919 -0.00504 -0.00025 0.07020 24 R24 0.11502 -0.02291 -0.00499 0.07221 25 R25 0.00051 -0.01444 -0.00781 0.07243 26 A1 0.08672 -0.01620 -0.01086 0.07375 27 A2 -0.14992 0.07629 -0.00026 0.07576 28 A3 -0.02379 -0.00438 0.03791 0.09206 29 A4 0.08042 -0.01771 -0.00029 0.09435 30 A5 -0.00256 -0.01076 -0.01511 0.09891 31 A6 0.01035 -0.05898 -0.01725 0.10609 32 A7 0.08691 -0.01637 -0.01547 0.11137 33 A8 -0.15007 0.07641 -0.00003 0.12775 34 A9 -0.02367 -0.00527 0.00001 0.14201 35 A10 0.08043 -0.01784 0.00398 0.15981 36 A11 -0.00440 -0.00837 0.00003 0.15998 37 A12 0.01019 -0.05925 -0.00987 0.16192 38 A13 0.08201 -0.02021 -0.00002 0.19887 39 A14 -0.00688 0.01343 -0.00769 0.21494 40 A15 -0.07570 0.00676 0.00649 0.23867 41 A16 0.08176 -0.02042 -0.00004 0.24844 42 A17 -0.00677 0.01362 0.00006 0.25798 43 A18 -0.07560 0.00677 -0.01919 0.26232 44 A19 0.00278 0.01229 -0.01609 0.27600 45 A20 -0.01001 -0.01618 -0.00002 0.28339 46 A21 0.07191 -0.01142 -0.00002 0.28690 47 A22 0.01709 0.00352 -0.00862 0.29704 48 A23 -0.04735 0.01283 -0.02602 0.30276 49 A24 -0.03170 -0.00399 -0.01120 0.32247 50 A25 0.07200 -0.01147 -0.00005 0.35605 51 A26 -0.00993 -0.01628 -0.00154 0.35607 52 A27 0.00265 0.01246 0.00000 0.35825 53 A28 -0.03189 -0.00409 -0.00041 0.35828 54 A29 -0.04728 0.01283 -0.00001 0.35885 55 A30 0.01717 0.00360 -0.00274 0.35906 56 A31 -0.07852 0.02758 0.00000 0.36021 57 A32 0.01014 0.02300 0.00308 0.36065 58 A33 0.08261 -0.05291 -0.00001 0.37070 59 A34 -0.02457 -0.02806 -0.00088 0.37075 60 A35 0.01836 -0.00522 0.00044 0.56469 61 A36 -0.00682 -0.04300 0.02307 0.56664 62 A37 0.08565 0.00192 0.00000 1.10341 63 A38 -0.13934 0.05477 0.00391 1.10932 64 A39 0.07023 -0.00611 0.000001000.00000 65 A40 0.01577 -0.00307 0.000001000.00000 66 A41 -0.02448 -0.02868 0.000001000.00000 67 A42 -0.00666 -0.04359 0.000001000.00000 68 A43 0.08580 0.00178 0.000001000.00000 69 A44 0.07042 -0.00611 0.000001000.00000 70 A45 -0.13939 0.05465 0.000001000.00000 71 A46 -0.07856 0.02772 0.000001000.00000 72 A47 0.01019 0.02299 0.000001000.00000 73 A48 0.08247 -0.05304 0.000001000.00000 74 A49 0.11180 -0.09400 0.000001000.00000 75 D1 -0.02474 -0.00402 0.000001000.00000 76 D2 0.02700 -0.00194 0.000001000.00000 77 D3 0.05259 0.06114 0.000001000.00000 78 D4 0.10432 0.06321 0.000001000.00000 79 D5 -0.03890 0.01557 0.000001000.00000 80 D6 0.01283 0.01765 0.000001000.00000 81 D7 -0.06930 -0.03644 0.000001000.00000 82 D8 -0.05316 -0.03510 0.000001000.00000 83 D9 -0.06048 -0.05231 0.000001000.00000 84 D10 0.01125 0.02613 0.000001000.00000 85 D11 0.02739 0.02747 0.000001000.00000 86 D12 0.02008 0.01026 0.000001000.00000 87 D13 0.03133 -0.01248 0.000001000.00000 88 D14 0.04747 -0.01114 0.000001000.00000 89 D15 0.04015 -0.02836 0.000001000.00000 90 D16 -0.00386 -0.01643 0.000001000.00000 91 D17 0.08638 -0.02547 0.000001000.00000 92 D18 0.16223 -0.04635 0.000001000.00000 93 D19 -0.08823 0.00533 0.000001000.00000 94 D20 0.00201 -0.00371 0.000001000.00000 95 D21 0.07786 -0.02459 0.000001000.00000 96 D22 -0.17370 0.04029 0.000001000.00000 97 D23 -0.08346 0.03125 0.000001000.00000 98 D24 -0.00761 0.01037 0.000001000.00000 99 D25 0.02469 0.00303 0.000001000.00000 100 D26 -0.02676 0.00128 0.000001000.00000 101 D27 -0.05267 -0.06177 0.000001000.00000 102 D28 -0.10412 -0.06352 0.000001000.00000 103 D29 0.03683 -0.01435 0.000001000.00000 104 D30 -0.01462 -0.01611 0.000001000.00000 105 D31 0.06046 0.05290 0.000001000.00000 106 D32 0.05301 0.03549 0.000001000.00000 107 D33 0.06922 0.03696 0.000001000.00000 108 D34 -0.02019 -0.00930 0.000001000.00000 109 D35 -0.02763 -0.02670 0.000001000.00000 110 D36 -0.01143 -0.02524 0.000001000.00000 111 D37 -0.03825 0.02696 0.000001000.00000 112 D38 -0.04570 0.00956 0.000001000.00000 113 D39 -0.02949 0.01102 0.000001000.00000 114 D40 -0.08612 0.02541 0.000001000.00000 115 D41 0.00343 0.01652 0.000001000.00000 116 D42 -0.16170 0.04629 0.000001000.00000 117 D43 -0.00215 0.00389 0.000001000.00000 118 D44 0.08739 -0.00500 0.000001000.00000 119 D45 -0.07774 0.02476 0.000001000.00000 120 D46 0.08310 -0.03130 0.000001000.00000 121 D47 0.17264 -0.04019 0.000001000.00000 122 D48 0.00752 -0.01042 0.000001000.00000 123 D49 0.00007 0.00030 0.000001000.00000 124 D50 -0.05389 -0.00185 0.000001000.00000 125 D51 0.05376 0.00212 0.000001000.00000 126 D52 -0.00020 -0.00003 0.000001000.00000 127 D53 0.00005 -0.00019 0.000001000.00000 128 D54 -0.00838 0.02582 0.000001000.00000 129 D55 0.02618 0.01546 0.000001000.00000 130 D56 -0.02611 -0.01566 0.000001000.00000 131 D57 -0.03455 0.01034 0.000001000.00000 132 D58 0.00002 -0.00002 0.000001000.00000 133 D59 0.00848 -0.02601 0.000001000.00000 134 D60 0.00005 0.00000 0.000001000.00000 135 D61 0.03461 -0.01036 0.000001000.00000 136 D62 -0.07556 0.02682 0.000001000.00000 137 D63 -0.11497 0.04198 0.000001000.00000 138 D64 -0.19700 -0.03476 0.000001000.00000 139 D65 0.09758 -0.00410 0.000001000.00000 140 D66 0.05818 0.01105 0.000001000.00000 141 D67 -0.02385 -0.06569 0.000001000.00000 142 D68 0.17154 -0.03294 0.000001000.00000 143 D69 0.02492 -0.01074 0.000001000.00000 144 D70 0.00011 -0.00018 0.000001000.00000 145 D71 -0.00855 0.03166 0.000001000.00000 146 D72 0.02365 -0.05282 0.000001000.00000 147 D73 0.00895 -0.03201 0.000001000.00000 148 D74 0.00028 -0.00017 0.000001000.00000 149 D75 0.03248 -0.08464 0.000001000.00000 150 D76 -0.02385 0.05262 0.000001000.00000 151 D77 -0.03251 0.08446 0.000001000.00000 152 D78 -0.00032 -0.00002 0.000001000.00000 153 D79 0.07801 -0.02857 0.000001000.00000 154 D80 -0.09544 0.00263 0.000001000.00000 155 D81 0.11460 -0.04173 0.000001000.00000 156 D82 -0.05885 -0.01053 0.000001000.00000 157 D83 0.19707 0.03490 0.000001000.00000 158 D84 0.02362 0.06610 0.000001000.00000 159 D85 -0.17141 0.03287 0.000001000.00000 160 D86 -0.02454 0.01040 0.000001000.00000 RFO step: Lambda0=4.035340822D-03 Lambda=-7.65510564D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.02828481 RMS(Int)= 0.00162086 Iteration 2 RMS(Cart)= 0.00184754 RMS(Int)= 0.00083761 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00083761 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57244 -0.00878 0.00000 -0.01637 -0.01614 2.55630 R2 2.05060 -0.00092 0.00000 -0.00636 -0.00636 2.04424 R3 2.86581 -0.00144 0.00000 0.00150 0.00157 2.86738 R4 4.60288 -0.00514 0.00000 0.08653 0.08636 4.68924 R5 2.57257 -0.00878 0.00000 -0.01637 -0.01615 2.55641 R6 2.05049 -0.00093 0.00000 -0.00636 -0.00636 2.04413 R7 2.86602 -0.00142 0.00000 0.00151 0.00157 2.86760 R8 4.61566 -0.00520 0.00000 0.08654 0.08635 4.70200 R9 2.81208 -0.03258 0.00000 -0.03872 -0.03819 2.77389 R10 2.02036 0.00017 0.00000 0.00189 0.00189 2.02225 R11 2.02030 0.00017 0.00000 0.00189 0.00189 2.02219 R12 2.03459 -0.00033 0.00000 0.00117 0.00117 2.03576 R13 2.04121 0.00036 0.00000 0.00167 0.00167 2.04287 R14 3.23546 -0.04170 0.00000 -0.14586 -0.14565 3.08981 R15 2.04125 0.00036 0.00000 0.00167 0.00167 2.04292 R16 2.03455 -0.00033 0.00000 0.00115 0.00115 2.03571 R17 2.83258 -0.00168 0.00000 -0.00216 -0.00216 2.83043 R18 2.60744 0.01804 0.00000 0.02445 0.02444 2.63187 R19 2.24900 0.00198 0.00000 -0.00258 -0.00258 2.24642 R20 2.64266 -0.00524 0.00000 -0.05151 -0.05224 2.59042 R21 2.01612 -0.00132 0.00000 -0.00138 -0.00138 2.01474 R22 2.83188 -0.00169 0.00000 -0.00212 -0.00211 2.82976 R23 2.01605 -0.00132 0.00000 -0.00139 -0.00139 2.01466 R24 2.60761 0.01806 0.00000 0.02455 0.02455 2.63216 R25 2.24909 0.00197 0.00000 -0.00259 -0.00259 2.24649 A1 1.95840 0.01009 0.00000 0.04948 0.04991 2.00831 A2 2.26607 -0.01654 0.00000 -0.05714 -0.05857 2.20751 A3 1.77446 -0.00309 0.00000 -0.02796 -0.03020 1.74425 A4 1.90036 0.00919 0.00000 0.04119 0.04145 1.94181 A5 1.73985 -0.00086 0.00000 -0.00042 0.00016 1.74001 A6 1.71872 0.00076 0.00000 -0.01940 -0.02178 1.69694 A7 1.95893 0.01010 0.00000 0.04937 0.04980 2.00872 A8 2.26549 -0.01656 0.00000 -0.05709 -0.05850 2.20699 A9 1.77036 -0.00308 0.00000 -0.02791 -0.03012 1.74024 A10 1.90056 0.00920 0.00000 0.04114 0.04139 1.94195 A11 1.74857 -0.00105 0.00000 -0.00106 -0.00048 1.74809 A12 1.71580 0.00073 0.00000 -0.01950 -0.02184 1.69396 A13 1.97257 0.00931 0.00000 0.03604 0.03686 2.00942 A14 2.11455 -0.00049 0.00000 -0.00063 -0.00125 2.11330 A15 2.19600 -0.00888 0.00000 -0.03574 -0.03632 2.15968 A16 1.97194 0.00930 0.00000 0.03607 0.03690 2.00884 A17 2.11488 -0.00048 0.00000 -0.00065 -0.00129 2.11360 A18 2.19629 -0.00887 0.00000 -0.03578 -0.03637 2.15992 A19 1.93281 -0.00013 0.00000 -0.00079 -0.00097 1.93184 A20 1.86340 -0.00183 0.00000 -0.01537 -0.01563 1.84778 A21 1.85120 0.00855 0.00000 0.04801 0.04869 1.89989 A22 1.92423 0.00085 0.00000 -0.00744 -0.00755 1.91668 A23 2.00520 -0.00456 0.00000 -0.01885 -0.01937 1.98583 A24 1.88024 -0.00260 0.00000 -0.00411 -0.00429 1.87594 A25 1.85150 0.00856 0.00000 0.04795 0.04862 1.90012 A26 1.86359 -0.00182 0.00000 -0.01535 -0.01561 1.84798 A27 1.93241 -0.00015 0.00000 -0.00081 -0.00100 1.93141 A28 1.87968 -0.00261 0.00000 -0.00402 -0.00421 1.87547 A29 2.00542 -0.00456 0.00000 -0.01884 -0.01936 1.98606 A30 1.92448 0.00085 0.00000 -0.00745 -0.00756 1.91691 A31 1.85565 -0.00934 0.00000 -0.01330 -0.01421 1.84144 A32 2.30565 0.00091 0.00000 0.00590 0.00584 2.31149 A33 2.11768 0.00952 0.00000 0.01162 0.01153 2.12921 A34 1.79661 -0.00420 0.00000 -0.02697 -0.02808 1.76853 A35 1.80622 0.00151 0.00000 0.01493 0.01501 1.82124 A36 1.67569 -0.00147 0.00000 -0.02946 -0.03154 1.64415 A37 1.83586 0.00911 0.00000 0.02308 0.02325 1.85911 A38 2.32066 -0.01375 0.00000 -0.04927 -0.05177 2.26889 A39 1.94823 0.00822 0.00000 0.05997 0.06075 2.00898 A40 1.81282 0.00124 0.00000 0.01407 0.01414 1.82696 A41 1.79388 -0.00419 0.00000 -0.02674 -0.02782 1.76606 A42 1.67210 -0.00146 0.00000 -0.02962 -0.03164 1.64047 A43 1.83652 0.00913 0.00000 0.02300 0.02316 1.85969 A44 1.94893 0.00824 0.00000 0.05998 0.06076 2.00969 A45 2.32030 -0.01377 0.00000 -0.04929 -0.05177 2.26853 A46 1.85537 -0.00936 0.00000 -0.01327 -0.01418 1.84119 A47 2.30609 0.00092 0.00000 0.00592 0.00587 2.31196 A48 2.11761 0.00951 0.00000 0.01152 0.01143 2.12904 A49 1.82694 0.00950 0.00000 0.02165 0.02142 1.84837 D1 3.06237 -0.00270 0.00000 -0.01366 -0.01367 3.04870 D2 -0.06703 0.00198 0.00000 0.01625 0.01616 -0.05087 D3 -0.72966 0.00754 0.00000 0.07042 0.07006 -0.65960 D4 2.42413 0.01222 0.00000 0.10033 0.09989 2.52402 D5 1.21830 -0.00356 0.00000 -0.01599 -0.01453 1.20377 D6 -1.91110 0.00112 0.00000 0.01392 0.01530 -1.89580 D7 2.87882 -0.00825 0.00000 -0.05846 -0.05764 2.82118 D8 -1.30925 -0.00841 0.00000 -0.07731 -0.07663 -1.38588 D9 0.69249 -0.00824 0.00000 -0.06671 -0.06625 0.62624 D10 -0.89693 0.00236 0.00000 0.02730 0.02756 -0.86936 D11 1.19819 0.00220 0.00000 0.00845 0.00858 1.20676 D12 -3.08326 0.00237 0.00000 0.01905 0.01896 -3.06430 D13 0.90672 0.00388 0.00000 0.02899 0.02832 0.93504 D14 3.00184 0.00372 0.00000 0.01014 0.00933 3.01117 D15 -1.27961 0.00389 0.00000 0.02074 0.01971 -1.25989 D16 -3.00256 0.00056 0.00000 0.01322 0.01348 -2.98908 D17 -1.09385 0.00947 0.00000 0.03399 0.03375 -1.06010 D18 0.89539 0.01800 0.00000 0.09127 0.09098 0.98637 D19 1.26890 -0.00900 0.00000 -0.03112 -0.03071 1.23819 D20 -3.10557 -0.00008 0.00000 -0.01035 -0.01044 -3.11601 D21 -1.11634 0.00845 0.00000 0.04693 0.04680 -1.06954 D22 -0.66735 -0.01854 0.00000 -0.06917 -0.06852 -0.73587 D23 1.24136 -0.00962 0.00000 -0.04841 -0.04825 1.19311 D24 -3.05258 -0.00109 0.00000 0.00888 0.00898 -3.04360 D25 -3.06247 0.00270 0.00000 0.01338 0.01340 -3.04908 D26 0.06766 -0.00196 0.00000 -0.01629 -0.01619 0.05147 D27 0.72915 -0.00753 0.00000 -0.07044 -0.07008 0.65906 D28 -2.42390 -0.01219 0.00000 -0.10011 -0.09967 -2.52357 D29 -1.21037 0.00334 0.00000 0.01491 0.01347 -1.19690 D30 1.91977 -0.00131 0.00000 -0.01476 -0.01612 1.90365 D31 -0.69234 0.00821 0.00000 0.06644 0.06598 -0.62636 D32 1.30899 0.00839 0.00000 0.07712 0.07644 1.38543 D33 -2.87889 0.00822 0.00000 0.05824 0.05743 -2.82146 D34 3.08291 -0.00240 0.00000 -0.01905 -0.01896 3.06395 D35 -1.19895 -0.00223 0.00000 -0.00838 -0.00850 -1.20745 D36 0.89636 -0.00239 0.00000 -0.02725 -0.02751 0.86885 D37 1.27091 -0.00371 0.00000 -0.01999 -0.01897 1.25194 D38 -3.01095 -0.00353 0.00000 -0.00931 -0.00851 -3.01945 D39 -0.91564 -0.00370 0.00000 -0.02818 -0.02752 -0.94316 D40 1.09127 -0.00944 0.00000 -0.03365 -0.03342 1.05785 D41 3.00194 -0.00060 0.00000 -0.01333 -0.01358 2.98836 D42 -0.89905 -0.01794 0.00000 -0.09061 -0.09033 -0.98938 D43 3.10506 0.00006 0.00000 0.01023 0.01031 3.11537 D44 -1.26746 0.00890 0.00000 0.03055 0.03015 -1.23731 D45 1.11473 -0.00844 0.00000 -0.04673 -0.04660 1.06813 D46 -1.24042 0.00958 0.00000 0.04795 0.04780 -1.19263 D47 0.67025 0.01842 0.00000 0.06828 0.06763 0.73788 D48 3.05244 0.00108 0.00000 -0.00901 -0.00912 3.04332 D49 0.00012 0.00001 0.00000 0.00015 0.00015 0.00027 D50 3.12884 -0.00486 0.00000 -0.03109 -0.03026 3.09858 D51 -3.12938 0.00485 0.00000 0.03115 0.03033 -3.09905 D52 -0.00066 -0.00002 0.00000 -0.00009 -0.00008 -0.00074 D53 0.00023 0.00002 0.00000 0.00013 0.00013 0.00036 D54 -1.99007 -0.00080 0.00000 -0.00337 -0.00351 -1.99357 D55 2.14120 0.00321 0.00000 0.02233 0.02218 2.16338 D56 -2.14089 -0.00319 0.00000 -0.02215 -0.02199 -2.16288 D57 2.15200 -0.00401 0.00000 -0.02564 -0.02563 2.12637 D58 0.00008 0.00001 0.00000 0.00006 0.00006 0.00014 D59 1.99043 0.00083 0.00000 0.00362 0.00376 1.99419 D60 0.00013 0.00001 0.00000 0.00012 0.00012 0.00026 D61 -2.15178 0.00402 0.00000 0.02582 0.02581 -2.12597 D62 2.25030 -0.00535 0.00000 -0.02091 -0.02192 2.22838 D63 0.36394 -0.00849 0.00000 -0.03504 -0.03531 0.32863 D64 -2.09300 -0.02045 0.00000 -0.12417 -0.12210 -2.21510 D65 -0.99170 0.00799 0.00000 0.02974 0.02861 -0.96309 D66 -2.87806 0.00486 0.00000 0.01561 0.01522 -2.86284 D67 0.94819 -0.00711 0.00000 -0.07352 -0.07157 0.87661 D68 -0.59781 0.01262 0.00000 0.05728 0.05776 -0.54005 D69 2.63096 0.00148 0.00000 0.01350 0.01398 2.64494 D70 0.00029 0.00002 0.00000 0.00006 0.00006 0.00036 D71 -1.87872 0.00098 0.00000 0.01620 0.01710 -1.86162 D72 1.78282 0.00173 0.00000 -0.00661 -0.00781 1.77501 D73 1.87966 -0.00094 0.00000 -0.01613 -0.01703 1.86263 D74 0.00065 0.00003 0.00000 0.00001 0.00001 0.00066 D75 -2.62100 0.00078 0.00000 -0.02280 -0.02490 -2.64590 D76 -1.78302 -0.00174 0.00000 0.00655 0.00774 -1.77528 D77 2.62116 -0.00078 0.00000 0.02269 0.02478 2.64593 D78 -0.00049 -0.00003 0.00000 -0.00012 -0.00013 -0.00062 D79 -2.25778 0.00561 0.00000 0.02186 0.02287 -2.23490 D80 0.98316 -0.00777 0.00000 -0.02878 -0.02765 0.95551 D81 -0.36501 0.00845 0.00000 0.03505 0.03532 -0.32968 D82 2.87593 -0.00492 0.00000 -0.01559 -0.01520 2.86073 D83 2.09405 0.02047 0.00000 0.12410 0.12204 2.21609 D84 -0.94820 0.00709 0.00000 0.07346 0.07152 -0.87668 D85 0.59815 -0.01261 0.00000 -0.05728 -0.05775 0.54040 D86 -2.62966 -0.00144 0.00000 -0.01351 -0.01399 -2.64365 Item Value Threshold Converged? Maximum Force 0.041699 0.000450 NO RMS Force 0.008329 0.000300 NO Maximum Displacement 0.108408 0.001800 NO RMS Displacement 0.028773 0.001200 NO Predicted change in Energy=-3.989573D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142835 1.308175 0.005002 2 6 0 -1.142768 -1.308020 0.004400 3 6 0 -2.079483 -0.733469 -0.784592 4 6 0 -2.079760 0.734410 -0.784216 5 1 0 -1.083564 2.386144 -0.063460 6 1 0 -1.083470 -2.385905 -0.064427 7 1 0 -2.735060 -1.327820 -1.386371 8 1 0 -2.734991 1.329026 -1.386060 9 6 0 -0.686595 0.817484 1.366409 10 1 0 0.263830 1.251661 1.628531 11 1 0 -1.443494 1.142270 2.066602 12 6 0 -0.686863 -0.817570 1.366134 13 1 0 -1.444174 -1.141867 2.066142 14 1 0 0.263261 -1.252367 1.628209 15 6 0 1.977740 1.122882 -0.293116 16 6 0 0.908041 0.696278 -1.250796 17 6 0 0.909641 -0.674515 -1.251541 18 6 0 1.979272 -1.100390 -0.294009 19 8 0 2.803049 0.011846 -0.137696 20 1 0 0.581344 1.148754 -2.159210 21 1 0 0.583555 -1.127435 -2.159907 22 8 0 2.210006 2.159575 0.240231 23 8 0 2.212531 -2.136740 0.239658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.616195 0.000000 3 C 2.380982 1.352795 0.000000 4 C 1.352738 2.381469 1.467879 0.000000 5 H 1.081766 3.695261 3.353188 2.059156 0.000000 6 H 3.695210 1.081707 2.059424 3.353664 4.772049 7 H 3.379285 2.114244 1.070127 2.246063 4.274466 8 H 2.114343 3.379728 2.246183 1.070098 2.365160 9 C 1.517353 2.565333 2.995396 2.563786 2.159352 10 H 2.148895 3.341899 3.905768 3.403133 2.442407 11 H 2.090003 3.216680 3.471626 2.949296 2.492776 12 C 2.565031 1.517468 2.563608 2.995465 3.530566 13 H 3.215868 2.090271 2.949083 3.471157 4.136678 14 H 3.341898 2.148667 3.402839 3.905999 4.232545 15 C 3.140253 3.966783 4.488724 4.105532 3.319661 16 C 2.481439 3.130263 3.344670 3.024253 2.869129 17 C 3.118111 2.488192 3.025951 3.337661 3.840838 18 C 3.954509 3.143134 4.104728 4.481355 4.646508 19 O 4.155819 4.163137 4.981274 4.978144 4.555059 20 H 2.771646 3.699934 3.537279 3.023866 2.948766 21 H 3.687743 2.774352 3.022991 3.528773 4.418100 22 O 3.467241 4.829175 5.274437 4.634942 3.315292 23 O 4.814663 3.464123 4.630296 5.264559 5.604694 6 7 8 9 10 6 H 0.000000 7 H 2.365339 0.000000 8 H 4.274921 2.656846 0.000000 9 C 3.530794 4.046768 3.468960 0.000000 10 H 4.232401 4.973600 4.252843 1.077277 0.000000 11 H 4.137502 4.437624 3.691031 1.081041 1.766020 12 C 2.159509 3.468681 4.046884 1.635055 2.292245 13 H 2.493405 3.690638 4.437253 2.214184 2.972837 14 H 2.442051 4.252448 4.973823 2.292390 2.504028 15 C 4.662070 5.423249 4.842194 3.153723 2.578138 16 C 3.856610 4.169836 3.700046 3.067135 3.002330 17 C 2.882809 3.705244 4.161203 3.409941 3.524491 18 C 3.329511 4.844575 5.414694 3.679957 3.488703 19 O 4.567233 5.833056 5.827801 3.884456 3.332316 20 H 4.433232 4.210610 3.410035 3.761303 3.802419 21 H 2.958675 3.413462 4.200689 4.222664 4.484928 22 O 5.621494 6.265895 5.271397 3.385230 2.557203 23 O 3.319363 5.270386 6.255594 4.289748 4.148212 11 12 13 14 15 11 H 0.000000 12 C 2.214525 0.000000 13 H 2.284137 1.081064 0.000000 14 H 2.973127 1.077249 1.766162 0.000000 15 C 4.156138 3.690335 4.733358 3.503246 0.000000 16 C 4.090691 3.418154 4.462485 3.535764 1.497798 17 C 4.455112 3.069448 4.094617 3.007437 2.300010 18 C 4.724122 3.153464 4.158367 2.581223 2.223273 19 O 4.916290 3.889591 4.922079 3.341733 1.392728 20 H 4.685883 4.231174 5.215676 4.495676 2.330857 21 H 5.208057 3.760710 4.687364 3.803684 3.239225 22 O 4.209347 4.303824 5.252286 4.166251 1.188756 23 O 5.239860 3.378703 4.206816 2.551438 3.311210 16 17 18 19 20 16 C 0.000000 17 C 1.370794 0.000000 18 C 2.300216 1.497447 0.000000 19 O 2.301846 2.301464 1.392880 0.000000 20 H 1.066153 2.062996 3.239109 3.211706 0.000000 21 H 2.063419 1.066113 2.330306 3.211456 2.276190 22 O 2.461609 3.456646 3.311499 2.259927 3.071094 23 O 3.456752 2.461564 1.188794 2.259985 4.382900 21 22 23 21 H 0.000000 22 O 4.382971 0.000000 23 O 3.070858 4.296316 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 1.526885 -1.311260 0.071998 2 6 0 1.542677 1.304882 0.066947 3 6 0 2.462058 0.723375 -0.737192 4 6 0 2.453438 -0.744476 -0.734324 5 1 0 1.459897 -2.388956 0.006409 6 1 0 1.488733 2.382998 -0.002676 7 1 0 3.110688 1.312758 -1.351260 8 1 0 3.094508 -1.344034 -1.346427 9 6 0 1.097321 -0.815626 1.440276 10 1 0 0.148971 -1.243584 1.719579 11 1 0 1.864271 -1.143901 2.127789 12 6 0 1.107502 0.819394 1.437214 13 1 0 1.878798 1.140186 2.123432 14 1 0 0.164723 1.260390 1.714986 15 6 0 -1.597211 -1.107429 -0.172274 16 6 0 -0.541723 -0.688881 -1.149085 17 6 0 -0.535021 0.681893 -1.152134 18 6 0 -1.585273 1.115807 -0.176923 19 8 0 -2.412945 0.008862 -0.004455 20 1 0 -0.233589 -1.144789 -2.062256 21 1 0 -0.222005 1.131367 -2.066787 22 8 0 -1.826473 -2.141835 0.366784 23 8 0 -1.802946 2.154409 0.358946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2361746 0.7729890 0.6246918 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 801.8615817425 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= 3.59D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000158 -0.003467 -0.000042 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) = -605.552118801 A.U. after 14 cycles NFock= 14 Conv=0.48D-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 -0.022668448 0.048395909 0.003925163 2 6 -0.022595309 -0.047743049 0.003903661 3 6 0.009693315 0.035663233 0.017169825 4 6 0.009712910 -0.035775142 0.017205554 5 1 0.004581511 -0.001427361 -0.001964007 6 1 0.004669985 0.001433550 -0.002057025 7 1 0.005635222 0.002688764 -0.009259922 8 1 0.005608477 -0.002683950 -0.009225919 9 6 0.003519629 -0.043932419 -0.015034672 10 1 -0.000288608 -0.001275637 0.003249297 11 1 0.002132339 0.002380004 0.002045938 12 6 0.003503245 0.043823711 -0.014957566 13 1 0.002133102 -0.002431429 0.002027529 14 1 -0.000270500 0.001313962 0.003249634 15 6 0.004233045 0.027696825 -0.019185676 16 6 0.003730916 -0.048386886 -0.007940116 17 6 0.003851222 0.047794167 -0.008058115 18 6 0.004274758 -0.027583824 -0.019159943 19 8 -0.012664607 0.000010567 0.027072710 20 1 -0.003367718 0.023824680 0.014291830 21 1 -0.003317854 -0.023773702 0.014257005 22 8 -0.001078528 0.002429725 -0.000750533 23 8 -0.001028105 -0.002441698 -0.000804652 ------------------------------------------------------------------- Cartesian Forces: Max 0.048395909 RMS 0.018353427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022326769 RMS 0.005618498 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 --- -0.13424 0.00315 0.00378 0.00527 0.00558 Eigenvalues --- 0.00986 0.01074 0.01327 0.01898 0.02632 Eigenvalues --- 0.02833 0.02834 0.03318 0.03401 0.03630 Eigenvalues --- 0.04016 0.04310 0.05107 0.05582 0.06352 Eigenvalues --- 0.06500 0.06787 0.07213 0.07281 0.07660 Eigenvalues --- 0.07757 0.08110 0.09177 0.09714 0.10104 Eigenvalues --- 0.10777 0.11459 0.13105 0.14264 0.15887 Eigenvalues --- 0.15977 0.15983 0.20000 0.21574 0.24170 Eigenvalues --- 0.24961 0.25791 0.26154 0.27621 0.28408 Eigenvalues --- 0.28856 0.29698 0.30177 0.32317 0.35605 Eigenvalues --- 0.35607 0.35825 0.35830 0.35885 0.35910 Eigenvalues --- 0.36021 0.36066 0.37070 0.37076 0.56655 Eigenvalues --- 0.56834 1.10341 1.109441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R20 R5 1 0.57839 0.57627 0.27314 -0.20320 -0.17849 R1 R14 A49 D75 D77 1 -0.17848 0.10925 -0.09277 -0.08645 0.08626 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.06579 -0.17848 -0.00810 -0.13424 2 R2 0.00085 0.00510 0.00004 0.00315 3 R3 -0.01503 -0.01345 0.00004 0.00378 4 R4 -0.17033 0.57627 -0.00005 0.00527 5 R5 -0.06578 -0.17849 -0.01261 0.00558 6 R6 0.00083 0.00516 -0.00003 0.00986 7 R7 -0.01503 -0.01358 -0.00008 0.01074 8 R8 -0.17163 0.57839 0.01990 0.01327 9 R9 -0.28366 0.27314 0.00441 0.01898 10 R10 -0.00049 0.00074 0.00004 0.02632 11 R11 -0.00050 0.00075 -0.00131 0.02833 12 R12 -0.00257 0.00032 0.00019 0.02834 13 R13 -0.00016 -0.00184 0.04483 0.03318 14 R14 -0.36867 0.10925 0.00150 0.03401 15 R15 -0.00015 -0.00187 -0.00025 0.03630 16 R16 -0.00258 0.00031 0.01618 0.04016 17 R17 -0.00897 0.00851 -0.00660 0.04310 18 R18 0.10215 -0.02308 -0.00002 0.05107 19 R19 -0.00027 -0.01435 0.00567 0.05582 20 R20 -0.08527 -0.20320 0.01519 0.06352 21 R21 -0.00634 -0.00518 0.00145 0.06500 22 R22 -0.00904 0.00841 -0.00019 0.06787 23 R23 -0.00636 -0.00525 -0.00199 0.07213 24 R24 0.10232 -0.02293 0.00000 0.07281 25 R25 -0.00026 -0.01432 0.00009 0.07660 26 A1 0.08865 -0.01540 -0.00785 0.07757 27 A2 -0.15965 0.07074 -0.00025 0.08110 28 A3 -0.03046 -0.00439 0.02305 0.09177 29 A4 0.08265 -0.01820 0.00044 0.09714 30 A5 0.00979 -0.01133 -0.01561 0.10104 31 A6 0.00576 -0.05567 0.00408 0.10777 32 A7 0.08871 -0.01554 -0.01708 0.11459 33 A8 -0.15966 0.07083 0.00000 0.13105 34 A9 -0.03002 -0.00531 0.00002 0.14264 35 A10 0.08260 -0.01834 -0.00854 0.15887 36 A11 0.00762 -0.00902 -0.00012 0.15977 37 A12 0.00585 -0.05600 0.00144 0.15983 38 A13 0.08284 -0.01803 -0.00001 0.20000 39 A14 -0.00922 0.01280 -0.00376 0.21574 40 A15 -0.07536 0.00516 0.00430 0.24170 41 A16 0.08271 -0.01825 -0.00002 0.24961 42 A17 -0.00919 0.01299 0.00003 0.25791 43 A18 -0.07532 0.00517 -0.00977 0.26154 44 A19 0.00095 0.01272 -0.00881 0.27621 45 A20 -0.01047 -0.01632 -0.00001 0.28408 46 A21 0.07777 -0.01156 -0.00001 0.28856 47 A22 0.00909 0.00281 -0.00491 0.29698 48 A23 -0.04974 0.01383 -0.01441 0.30177 49 A24 -0.02541 -0.00421 -0.00632 0.32317 50 A25 0.07778 -0.01160 -0.00002 0.35605 51 A26 -0.01041 -0.01642 -0.00071 0.35607 52 A27 0.00088 0.01288 0.00000 0.35825 53 A28 -0.02550 -0.00430 -0.00002 0.35830 54 A29 -0.04968 0.01381 -0.00001 0.35885 55 A30 0.00913 0.00288 -0.00183 0.35910 56 A31 -0.06868 0.02853 0.00000 0.36021 57 A32 0.00520 0.02304 0.00131 0.36066 58 A33 0.07016 -0.05269 0.00000 0.37070 59 A34 -0.02223 -0.02765 -0.00037 0.37076 60 A35 0.02500 -0.00637 0.01057 0.56655 61 A36 -0.00694 -0.04249 0.00021 0.56834 62 A37 0.07849 0.00276 0.00000 1.10341 63 A38 -0.15398 0.04836 0.00278 1.10944 64 A39 0.07949 -0.00496 0.000001000.00000 65 A40 0.02222 -0.00431 0.000001000.00000 66 A41 -0.02182 -0.02825 0.000001000.00000 67 A42 -0.00648 -0.04317 0.000001000.00000 68 A43 0.07848 0.00261 0.000001000.00000 69 A44 0.07957 -0.00496 0.000001000.00000 70 A45 -0.15386 0.04824 0.000001000.00000 71 A46 -0.06866 0.02867 0.000001000.00000 72 A47 0.00519 0.02304 0.000001000.00000 73 A48 0.07001 -0.05282 0.000001000.00000 74 A49 0.10864 -0.09277 0.000001000.00000 75 D1 -0.01915 -0.00398 0.000001000.00000 76 D2 0.02849 -0.00199 0.000001000.00000 77 D3 0.04048 0.06395 0.000001000.00000 78 D4 0.08813 0.06594 0.000001000.00000 79 D5 -0.04189 0.01620 0.000001000.00000 80 D6 0.00576 0.01820 0.000001000.00000 81 D7 -0.05409 -0.03821 0.000001000.00000 82 D8 -0.04889 -0.03768 0.000001000.00000 83 D9 -0.04670 -0.05641 0.000001000.00000 84 D10 0.00893 0.02702 0.000001000.00000 85 D11 0.01413 0.02755 0.000001000.00000 86 D12 0.01632 0.00882 0.000001000.00000 87 D13 0.04056 -0.01340 0.000001000.00000 88 D14 0.04576 -0.01287 0.000001000.00000 89 D15 0.04795 -0.03160 0.000001000.00000 90 D16 0.00195 -0.01489 0.000001000.00000 91 D17 0.08653 -0.02351 0.000001000.00000 92 D18 0.17344 -0.04394 0.000001000.00000 93 D19 -0.08566 0.00587 0.000001000.00000 94 D20 -0.00108 -0.00275 0.000001000.00000 95 D21 0.08582 -0.02318 0.000001000.00000 96 D22 -0.17475 0.04047 0.000001000.00000 97 D23 -0.09017 0.03185 0.000001000.00000 98 D24 -0.00326 0.01142 0.000001000.00000 99 D25 0.01906 0.00298 0.000001000.00000 100 D26 -0.02832 0.00132 0.000001000.00000 101 D27 -0.04053 -0.06454 0.000001000.00000 102 D28 -0.08791 -0.06619 0.000001000.00000 103 D29 0.03949 -0.01510 0.000001000.00000 104 D30 -0.00789 -0.01675 0.000001000.00000 105 D31 0.04662 0.05695 0.000001000.00000 106 D32 0.04874 0.03803 0.000001000.00000 107 D33 0.05399 0.03869 0.000001000.00000 108 D34 -0.01640 -0.00785 0.000001000.00000 109 D35 -0.01427 -0.02677 0.000001000.00000 110 D36 -0.00903 -0.02611 0.000001000.00000 111 D37 -0.04571 0.03028 0.000001000.00000 112 D38 -0.04358 0.01136 0.000001000.00000 113 D39 -0.03834 0.01202 0.000001000.00000 114 D40 -0.08612 0.02349 0.000001000.00000 115 D41 -0.00227 0.01496 0.000001000.00000 116 D42 -0.17272 0.04393 0.000001000.00000 117 D43 0.00096 0.00292 0.000001000.00000 118 D44 0.08481 -0.00561 0.000001000.00000 119 D45 -0.08564 0.02336 0.000001000.00000 120 D46 0.08973 -0.03190 0.000001000.00000 121 D47 0.17358 -0.04043 0.000001000.00000 122 D48 0.00314 -0.01146 0.000001000.00000 123 D49 0.00010 0.00031 0.000001000.00000 124 D50 -0.04703 -0.00155 0.000001000.00000 125 D51 0.04701 0.00183 0.000001000.00000 126 D52 -0.00012 -0.00003 0.000001000.00000 127 D53 0.00006 -0.00018 0.000001000.00000 128 D54 -0.01340 0.02702 0.000001000.00000 129 D55 0.02522 0.01754 0.000001000.00000 130 D56 -0.02514 -0.01774 0.000001000.00000 131 D57 -0.03859 0.00946 0.000001000.00000 132 D58 0.00002 -0.00002 0.000001000.00000 133 D59 0.01352 -0.02720 0.000001000.00000 134 D60 0.00006 0.00000 0.000001000.00000 135 D61 0.03868 -0.00947 0.000001000.00000 136 D62 -0.08315 0.02299 0.000001000.00000 137 D63 -0.12645 0.03962 0.000001000.00000 138 D64 -0.18090 -0.03989 0.000001000.00000 139 D65 0.07795 -0.00551 0.000001000.00000 140 D66 0.03466 0.01111 0.000001000.00000 141 D67 -0.01979 -0.06839 0.000001000.00000 142 D68 0.19266 -0.03201 0.000001000.00000 143 D69 0.05420 -0.00956 0.000001000.00000 144 D70 0.00010 -0.00017 0.000001000.00000 145 D71 -0.01289 0.03176 0.000001000.00000 146 D72 0.03342 -0.05449 0.000001000.00000 147 D73 0.01320 -0.03212 0.000001000.00000 148 D74 0.00021 -0.00019 0.000001000.00000 149 D75 0.04652 -0.08645 0.000001000.00000 150 D76 -0.03364 0.05433 0.000001000.00000 151 D77 -0.04663 0.08626 0.000001000.00000 152 D78 -0.00032 0.00001 0.000001000.00000 153 D79 0.08581 -0.02462 0.000001000.00000 154 D80 -0.07545 0.00413 0.000001000.00000 155 D81 0.12619 -0.03932 0.000001000.00000 156 D82 -0.03507 -0.01058 0.000001000.00000 157 D83 0.18082 0.04000 0.000001000.00000 158 D84 0.01956 0.06875 0.000001000.00000 159 D85 -0.19256 0.03193 0.000001000.00000 160 D86 -0.05400 0.00923 0.000001000.00000 RFO step: Lambda0=4.864077317D-04 Lambda=-4.94155047D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.795 Iteration 1 RMS(Cart)= 0.03826037 RMS(Int)= 0.00226353 Iteration 2 RMS(Cart)= 0.00258549 RMS(Int)= 0.00120583 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00120583 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55630 -0.00602 0.00000 -0.00440 -0.00405 2.55226 R2 2.04424 -0.00105 0.00000 -0.00908 -0.00908 2.03516 R3 2.86738 -0.00049 0.00000 0.00489 0.00499 2.87237 R4 4.68924 -0.00100 0.00000 0.03182 0.03159 4.72083 R5 2.55641 -0.00601 0.00000 -0.00442 -0.00410 2.55231 R6 2.04413 -0.00104 0.00000 -0.00905 -0.00905 2.03508 R7 2.86760 -0.00049 0.00000 0.00481 0.00489 2.87248 R8 4.70200 -0.00107 0.00000 0.03098 0.03069 4.73270 R9 2.77389 -0.01665 0.00000 -0.05021 -0.04949 2.72440 R10 2.02225 0.00026 0.00000 0.00253 0.00253 2.02478 R11 2.02219 0.00026 0.00000 0.00254 0.00254 2.02473 R12 2.03576 0.00002 0.00000 0.00218 0.00218 2.03794 R13 2.04287 0.00055 0.00000 0.00336 0.00336 2.04623 R14 3.08981 -0.02233 0.00000 -0.10874 -0.10850 2.98130 R15 2.04292 0.00055 0.00000 0.00336 0.00336 2.04627 R16 2.03571 0.00002 0.00000 0.00217 0.00217 2.03788 R17 2.83043 -0.00166 0.00000 -0.00543 -0.00539 2.82504 R18 2.63187 0.00862 0.00000 0.01958 0.01945 2.65132 R19 2.24642 0.00157 0.00000 -0.00085 -0.00085 2.24557 R20 2.59042 -0.00338 0.00000 -0.02736 -0.02816 2.56226 R21 2.01474 -0.00103 0.00000 -0.00201 -0.00201 2.01272 R22 2.82976 -0.00164 0.00000 -0.00527 -0.00522 2.82454 R23 2.01466 -0.00103 0.00000 -0.00200 -0.00200 2.01266 R24 2.63216 0.00863 0.00000 0.01968 0.01955 2.65171 R25 2.24649 0.00157 0.00000 -0.00087 -0.00087 2.24562 A1 2.00831 0.00760 0.00000 0.05659 0.05672 2.06503 A2 2.20751 -0.01063 0.00000 -0.06172 -0.06418 2.14333 A3 1.74425 -0.00462 0.00000 -0.04872 -0.05118 1.69308 A4 1.94181 0.00607 0.00000 0.04582 0.04577 1.98758 A5 1.74001 -0.00029 0.00000 -0.00057 0.00045 1.74047 A6 1.69694 -0.00026 0.00000 -0.02221 -0.02529 1.67165 A7 2.00872 0.00760 0.00000 0.05645 0.05655 2.06527 A8 2.20699 -0.01064 0.00000 -0.06157 -0.06397 2.14302 A9 1.74024 -0.00457 0.00000 -0.04822 -0.05062 1.68962 A10 1.94195 0.00606 0.00000 0.04573 0.04566 1.98761 A11 1.74809 -0.00046 0.00000 -0.00205 -0.00103 1.74706 A12 1.69396 -0.00025 0.00000 -0.02196 -0.02497 1.66898 A13 2.00942 0.00681 0.00000 0.04624 0.04710 2.05653 A14 2.11330 -0.00041 0.00000 -0.00372 -0.00467 2.10863 A15 2.15968 -0.00654 0.00000 -0.04428 -0.04510 2.11458 A16 2.00884 0.00681 0.00000 0.04640 0.04730 2.05614 A17 2.11360 -0.00042 0.00000 -0.00384 -0.00481 2.10879 A18 2.15992 -0.00654 0.00000 -0.04438 -0.04521 2.11471 A19 1.93184 -0.00005 0.00000 -0.00248 -0.00284 1.92900 A20 1.84778 -0.00139 0.00000 -0.01315 -0.01386 1.83392 A21 1.89989 0.00597 0.00000 0.04909 0.04983 1.94972 A22 1.91668 -0.00062 0.00000 -0.02258 -0.02260 1.89408 A23 1.98583 -0.00289 0.00000 -0.01700 -0.01751 1.96832 A24 1.87594 -0.00094 0.00000 0.00681 0.00643 1.88238 A25 1.90012 0.00598 0.00000 0.04896 0.04967 1.94979 A26 1.84798 -0.00138 0.00000 -0.01317 -0.01388 1.83410 A27 1.93141 -0.00006 0.00000 -0.00248 -0.00283 1.92858 A28 1.87547 -0.00094 0.00000 0.00700 0.00664 1.88211 A29 1.98606 -0.00289 0.00000 -0.01702 -0.01752 1.96854 A30 1.91691 -0.00061 0.00000 -0.02260 -0.02262 1.89429 A31 1.84144 -0.00448 0.00000 -0.00484 -0.00669 1.83475 A32 2.31149 0.00005 0.00000 -0.00195 -0.00179 2.30969 A33 2.12921 0.00482 0.00000 0.00931 0.00948 2.13870 A34 1.76853 -0.00308 0.00000 -0.03157 -0.03293 1.73560 A35 1.82124 0.00161 0.00000 0.01973 0.02002 1.84126 A36 1.64415 -0.00320 0.00000 -0.04665 -0.04951 1.59465 A37 1.85911 0.00502 0.00000 0.02050 0.02033 1.87944 A38 2.26889 -0.00964 0.00000 -0.06327 -0.06672 2.20217 A39 2.00898 0.00759 0.00000 0.08089 0.08198 2.09096 A40 1.82696 0.00140 0.00000 0.01812 0.01838 1.84534 A41 1.76606 -0.00302 0.00000 -0.03090 -0.03221 1.73385 A42 1.64047 -0.00318 0.00000 -0.04651 -0.04923 1.59123 A43 1.85969 0.00502 0.00000 0.02033 0.02014 1.87982 A44 2.00969 0.00760 0.00000 0.08077 0.08182 2.09151 A45 2.26853 -0.00964 0.00000 -0.06311 -0.06650 2.20204 A46 1.84119 -0.00448 0.00000 -0.00481 -0.00665 1.83454 A47 2.31196 0.00005 0.00000 -0.00195 -0.00179 2.31016 A48 2.12904 0.00481 0.00000 0.00922 0.00939 2.13843 A49 1.84837 0.00578 0.00000 0.03092 0.02968 1.87804 D1 3.04870 -0.00215 0.00000 -0.02127 -0.02153 3.02717 D2 -0.05087 0.00170 0.00000 0.02613 0.02575 -0.02512 D3 -0.65960 0.00673 0.00000 0.08200 0.08145 -0.57814 D4 2.52402 0.01059 0.00000 0.12940 0.12873 2.65275 D5 1.20377 -0.00173 0.00000 -0.01229 -0.00987 1.19390 D6 -1.89580 0.00213 0.00000 0.03511 0.03741 -1.85839 D7 2.82118 -0.00660 0.00000 -0.06878 -0.06777 2.75341 D8 -1.38588 -0.00817 0.00000 -0.10483 -0.10393 -1.48981 D9 0.62624 -0.00713 0.00000 -0.08032 -0.07963 0.54661 D10 -0.86936 0.00267 0.00000 0.03577 0.03601 -0.83336 D11 1.20676 0.00109 0.00000 -0.00028 -0.00016 1.20660 D12 -3.06430 0.00214 0.00000 0.02423 0.02414 -3.04016 D13 0.93504 0.00359 0.00000 0.03581 0.03489 0.96994 D14 3.01117 0.00201 0.00000 -0.00024 -0.00127 3.00990 D15 -1.25989 0.00306 0.00000 0.02427 0.02303 -1.23687 D16 -2.98908 0.00130 0.00000 0.02083 0.02135 -2.96773 D17 -1.06010 0.00614 0.00000 0.03804 0.03752 -1.02258 D18 0.98637 0.01345 0.00000 0.11236 0.11166 1.09803 D19 1.23819 -0.00531 0.00000 -0.02478 -0.02400 1.21419 D20 -3.11601 -0.00047 0.00000 -0.00757 -0.00784 -3.12385 D21 -1.06954 0.00684 0.00000 0.06675 0.06631 -1.00324 D22 -0.73587 -0.01147 0.00000 -0.06681 -0.06539 -0.80126 D23 1.19311 -0.00663 0.00000 -0.04960 -0.04923 1.14388 D24 -3.04360 0.00067 0.00000 0.02472 0.02491 -3.01869 D25 -3.04908 0.00215 0.00000 0.02113 0.02140 -3.02768 D26 0.05147 -0.00169 0.00000 -0.02607 -0.02568 0.02579 D27 0.65906 -0.00673 0.00000 -0.08190 -0.08138 0.57768 D28 -2.52357 -0.01056 0.00000 -0.12910 -0.12846 -2.65203 D29 -1.19690 0.00155 0.00000 0.01058 0.00821 -1.18869 D30 1.90365 -0.00229 0.00000 -0.03662 -0.03886 1.86479 D31 -0.62636 0.00710 0.00000 0.07985 0.07918 -0.54718 D32 1.38543 0.00815 0.00000 0.10452 0.10364 1.48907 D33 -2.82146 0.00657 0.00000 0.06844 0.06745 -2.75401 D34 3.06395 -0.00216 0.00000 -0.02445 -0.02437 3.03958 D35 -1.20745 -0.00111 0.00000 0.00022 0.00009 -1.20735 D36 0.86885 -0.00269 0.00000 -0.03587 -0.03610 0.83275 D37 1.25194 -0.00291 0.00000 -0.02294 -0.02173 1.23022 D38 -3.01945 -0.00185 0.00000 0.00173 0.00273 -3.01672 D39 -0.94316 -0.00343 0.00000 -0.03435 -0.03346 -0.97662 D40 1.05785 -0.00611 0.00000 -0.03763 -0.03714 1.02072 D41 2.98836 -0.00132 0.00000 -0.02102 -0.02155 2.96681 D42 -0.98938 -0.01337 0.00000 -0.11138 -0.11074 -1.10012 D43 3.11537 0.00045 0.00000 0.00725 0.00753 3.12290 D44 -1.23731 0.00523 0.00000 0.02386 0.02311 -1.21420 D45 1.06813 -0.00682 0.00000 -0.06650 -0.06607 1.00206 D46 -1.19263 0.00658 0.00000 0.04883 0.04847 -1.14416 D47 0.73788 0.01136 0.00000 0.06543 0.06405 0.80193 D48 3.04332 -0.00069 0.00000 -0.02492 -0.02513 3.01819 D49 0.00027 0.00001 0.00000 0.00016 0.00016 0.00043 D50 3.09858 -0.00379 0.00000 -0.04748 -0.04618 3.05240 D51 -3.09905 0.00378 0.00000 0.04761 0.04633 -3.05273 D52 -0.00074 -0.00001 0.00000 -0.00002 -0.00001 -0.00075 D53 0.00036 0.00002 0.00000 0.00021 0.00021 0.00057 D54 -1.99357 -0.00087 0.00000 -0.01243 -0.01279 -2.00636 D55 2.16338 0.00244 0.00000 0.02220 0.02204 2.18543 D56 -2.16288 -0.00242 0.00000 -0.02187 -0.02172 -2.18461 D57 2.12637 -0.00330 0.00000 -0.03452 -0.03473 2.09164 D58 0.00014 0.00001 0.00000 0.00011 0.00011 0.00025 D59 1.99419 0.00089 0.00000 0.01286 0.01322 2.00741 D60 0.00026 0.00001 0.00000 0.00022 0.00022 0.00047 D61 -2.12597 0.00332 0.00000 0.03484 0.03505 -2.09092 D62 2.22838 -0.00461 0.00000 -0.04224 -0.04346 2.18492 D63 0.32863 -0.00676 0.00000 -0.05810 -0.05856 0.27007 D64 -2.21510 -0.01610 0.00000 -0.16348 -0.16022 -2.37532 D65 -0.96309 0.00484 0.00000 0.01820 0.01670 -0.94638 D66 -2.86284 0.00269 0.00000 0.00235 0.00161 -2.86123 D67 0.87661 -0.00665 0.00000 -0.10304 -0.10005 0.77656 D68 -0.54005 0.01046 0.00000 0.09336 0.09440 -0.44565 D69 2.64494 0.00237 0.00000 0.04112 0.04198 2.68692 D70 0.00036 0.00002 0.00000 0.00017 0.00017 0.00053 D71 -1.86162 0.00099 0.00000 0.01988 0.02112 -1.84050 D72 1.77501 -0.00017 0.00000 -0.01483 -0.01659 1.75842 D73 1.86263 -0.00096 0.00000 -0.01970 -0.02094 1.84169 D74 0.00066 0.00002 0.00000 0.00001 0.00001 0.00067 D75 -2.64590 -0.00114 0.00000 -0.03470 -0.03770 -2.68360 D76 -1.77528 0.00016 0.00000 0.01483 0.01656 -1.75871 D77 2.64593 0.00113 0.00000 0.03454 0.03752 2.68345 D78 -0.00062 -0.00003 0.00000 -0.00017 -0.00019 -0.00082 D79 -2.23490 0.00481 0.00000 0.04385 0.04506 -2.18984 D80 0.95551 -0.00465 0.00000 -0.01650 -0.01501 0.94050 D81 -0.32968 0.00675 0.00000 0.05810 0.05855 -0.27113 D82 2.86073 -0.00272 0.00000 -0.00225 -0.00152 2.85921 D83 2.21609 0.01610 0.00000 0.16328 0.16003 2.37612 D84 -0.87668 0.00664 0.00000 0.10293 0.09995 -0.77673 D85 0.54040 -0.01045 0.00000 -0.09335 -0.09438 0.44602 D86 -2.64365 -0.00235 0.00000 -0.04120 -0.04207 -2.68571 Item Value Threshold Converged? Maximum Force 0.022327 0.000450 NO RMS Force 0.005618 0.000300 NO Maximum Displacement 0.132657 0.001800 NO RMS Displacement 0.039577 0.001200 NO Predicted change in Energy=-3.231977D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.145202 1.351727 0.018793 2 6 0 -1.144715 -1.350584 0.017773 3 6 0 -2.045673 -0.720001 -0.766338 4 6 0 -2.046200 0.721690 -0.765662 5 1 0 -1.065145 2.423228 -0.054187 6 1 0 -1.064296 -2.421966 -0.055913 7 1 0 -2.681050 -1.274274 -1.427485 8 1 0 -2.681419 1.276231 -1.426699 9 6 0 -0.677228 0.789043 1.350997 10 1 0 0.279367 1.206370 1.622621 11 1 0 -1.414362 1.120871 2.071427 12 6 0 -0.677387 -0.788594 1.350565 13 1 0 -1.415005 -1.120400 2.070543 14 1 0 0.278936 -1.206475 1.622164 15 6 0 1.945502 1.143123 -0.305381 16 6 0 0.892866 0.688072 -1.264419 17 6 0 0.894848 -0.667818 -1.265274 18 6 0 1.947855 -1.121463 -0.306390 19 8 0 2.741540 0.011680 -0.071664 20 1 0 0.554829 1.217493 -2.124568 21 1 0 0.557776 -1.197634 -2.125515 22 8 0 2.154601 2.190428 0.215676 23 8 0 2.158778 -2.168341 0.214851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.702311 0.000000 3 C 2.391513 1.350626 0.000000 4 C 1.350597 2.391812 1.441691 0.000000 5 H 1.076963 3.775336 3.368751 2.088994 0.000000 6 H 3.775300 1.076920 2.089137 3.369043 4.845195 7 H 3.368446 2.110668 1.071465 2.196569 4.262466 8 H 2.110713 3.368697 2.196632 1.071443 2.410754 9 C 1.519993 2.563987 2.938190 2.521679 2.189881 10 H 2.150067 3.337897 3.850174 3.368541 2.469845 11 H 2.083038 3.224638 3.440970 2.933878 2.517205 12 C 2.563873 1.520053 2.521545 2.938201 3.526965 13 H 3.223955 2.083243 2.933591 3.440314 4.146586 14 H 3.338168 2.149795 3.368294 3.850427 4.217991 15 C 3.114652 3.984023 4.428678 4.040191 3.281122 16 C 2.498158 3.154658 3.296326 2.981274 2.882574 17 C 3.144709 2.504435 2.983006 3.290913 3.855240 18 C 3.973590 3.117943 4.039924 4.422738 4.659036 19 O 4.112259 4.119070 4.892375 4.889601 4.506298 20 H 2.739001 3.751412 3.515861 2.976206 2.892161 21 H 3.741314 2.741451 2.975473 3.509087 4.476038 22 O 3.410408 4.843905 5.203581 4.557076 3.239411 23 O 4.831729 3.408905 4.553881 5.195722 5.616811 6 7 8 9 10 6 H 0.000000 7 H 2.410871 0.000000 8 H 4.262723 2.550505 0.000000 9 C 3.527009 3.999067 3.459730 0.000000 10 H 4.217550 4.921464 4.250821 1.078431 0.000000 11 H 4.147266 4.425337 3.723770 1.082819 1.754267 12 C 2.189928 3.459496 3.999106 1.577637 2.229187 13 H 2.517714 3.723271 4.424743 2.169800 2.912969 14 H 2.469339 4.250467 4.921696 2.229321 2.412845 15 C 4.672364 5.339280 4.762716 3.122126 2.548960 16 C 3.868244 4.080474 3.625986 3.052177 2.996666 17 C 2.894449 3.630585 4.073705 3.382120 3.497332 18 C 3.290456 4.765182 5.332374 3.645274 3.453078 19 O 4.517441 5.735539 5.730942 3.783679 3.218724 20 H 4.488493 4.143156 3.311159 3.712288 3.757317 21 H 2.900580 3.314078 4.135303 4.190256 4.461532 22 O 5.631096 6.171520 5.188472 3.357393 2.542512 23 O 3.244357 5.188503 6.163382 4.252044 4.111287 11 12 13 14 15 11 H 0.000000 12 C 2.169984 0.000000 13 H 2.241271 1.082841 0.000000 14 H 2.913011 1.078398 1.754391 0.000000 15 C 4.115628 3.654208 4.696973 3.466047 0.000000 16 C 4.079029 3.388860 4.440586 3.506933 1.494947 17 C 4.434573 3.054361 4.082637 3.001133 2.303210 18 C 4.688985 3.122210 4.118087 2.551831 2.264588 19 O 4.805691 3.788434 4.811187 3.227595 1.403020 20 H 4.636101 4.197534 5.190852 4.470989 2.291057 21 H 5.184507 3.711613 4.637319 3.758048 3.273807 22 O 4.162363 4.264118 5.210010 4.127382 1.188306 23 O 5.199339 3.352221 4.160974 2.537622 3.358857 16 17 18 19 20 16 C 0.000000 17 C 1.355892 0.000000 18 C 2.303311 1.494683 0.000000 19 O 2.301688 2.301455 1.403227 0.000000 20 H 1.065088 2.099618 3.273684 3.232662 0.000000 21 H 2.099919 1.065052 2.290707 3.232579 2.415128 22 O 2.457586 3.456843 3.359155 2.274644 2.997101 23 O 3.456858 2.457612 1.188332 2.274685 4.416945 21 22 23 21 H 0.000000 22 O 4.417012 0.000000 23 O 2.997131 4.358772 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 1.516400 -1.354385 0.083277 2 6 0 1.531483 1.347880 0.078845 3 6 0 2.414021 0.711182 -0.721114 4 6 0 2.406243 -0.730486 -0.718622 5 1 0 1.428817 -2.425488 0.013158 6 1 0 1.455887 2.419625 0.005313 7 1 0 3.040155 1.261000 -1.394682 8 1 0 3.025825 -1.289462 -1.390674 9 6 0 1.076585 -0.787457 1.423253 10 1 0 0.122826 -1.198922 1.713176 11 1 0 1.825089 -1.122714 2.130248 12 6 0 1.085837 0.790151 1.420821 13 1 0 1.838645 1.118514 2.126513 14 1 0 0.137168 1.213878 1.709656 15 6 0 -1.578553 -1.128261 -0.183535 16 6 0 -0.541363 -0.680425 -1.162589 17 6 0 -0.535539 0.675452 -1.165124 18 6 0 -1.567860 1.136299 -0.187368 19 8 0 -2.363558 0.008044 0.063537 20 1 0 -0.222473 -1.212791 -2.028215 21 1 0 -0.211504 1.202310 -2.032164 22 8 0 -1.783945 -2.173733 0.342652 23 8 0 -1.762992 2.184984 0.336386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209162 0.7974085 0.6342704 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 805.1325616340 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= 3.29D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000223 -0.000380 -0.000151 Ang= -0.05 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) = -605.583084004 A.U. after 14 cycles NFock= 14 Conv=0.35D-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 -0.021139342 0.020209508 0.005180132 2 6 -0.021081960 -0.019799390 0.005156475 3 6 0.007792683 0.008068056 0.010972373 4 6 0.007812242 -0.008125229 0.010992909 5 1 0.002595075 -0.000644277 -0.001675357 6 1 0.002664055 0.000647982 -0.001752367 7 1 0.004766430 0.001425178 -0.006433925 8 1 0.004731347 -0.001415279 -0.006400947 9 6 0.003255709 -0.014856667 -0.010650831 10 1 -0.000711588 -0.000151357 0.002724021 11 1 0.002430445 0.002315331 0.002128630 12 6 0.003242792 0.014792610 -0.010617296 13 1 0.002427569 -0.002350604 0.002109578 14 1 -0.000692328 0.000180289 0.002726578 15 6 0.000797853 0.005566897 -0.009882937 16 6 0.008664504 -0.029166648 -0.011927976 17 6 0.008746697 0.028763572 -0.011975299 18 6 0.000806553 -0.005463494 -0.009831821 19 8 -0.012128322 -0.000008682 0.021885171 20 1 -0.005102924 0.014043175 0.011778609 21 1 -0.005065205 -0.014020834 0.011749204 22 8 0.002570602 0.002077441 -0.003102134 23 8 0.002617113 -0.002087578 -0.003152790 ------------------------------------------------------------------- Cartesian Forces: Max 0.029166648 RMS 0.009990948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010491832 RMS 0.003162375 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 --- -0.13467 0.00310 0.00387 0.00494 0.00607 Eigenvalues --- 0.00974 0.01022 0.01318 0.01789 0.02482 Eigenvalues --- 0.02716 0.02753 0.03258 0.03431 0.03542 Eigenvalues --- 0.04008 0.04390 0.04978 0.05313 0.06557 Eigenvalues --- 0.06875 0.07032 0.07225 0.07529 0.08162 Eigenvalues --- 0.08204 0.08817 0.09041 0.10078 0.10367 Eigenvalues --- 0.10881 0.11695 0.13404 0.14419 0.15703 Eigenvalues --- 0.15907 0.15927 0.20116 0.21548 0.24502 Eigenvalues --- 0.24998 0.25803 0.26058 0.27636 0.28497 Eigenvalues --- 0.29085 0.29792 0.30086 0.32368 0.35605 Eigenvalues --- 0.35607 0.35825 0.35830 0.35885 0.35912 Eigenvalues --- 0.36021 0.36065 0.37070 0.37076 0.56717 Eigenvalues --- 0.57381 1.10341 1.109441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R20 R5 1 0.57337 0.57145 0.26858 -0.20701 -0.17445 R1 R14 D75 D77 A49 1 -0.17442 0.09771 -0.09471 0.09450 -0.08682 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03521 -0.17442 0.01087 -0.13467 2 R2 -0.00069 0.00383 0.00004 0.00310 3 R3 -0.00797 -0.01171 0.00002 0.00387 4 R4 -0.25194 0.57145 -0.00005 0.00494 5 R5 -0.03529 -0.17445 0.00830 0.00607 6 R6 -0.00070 0.00390 -0.00003 0.00974 7 R7 -0.00806 -0.01187 -0.00002 0.01022 8 R8 -0.25408 0.57337 0.01360 0.01318 9 R9 -0.26225 0.26858 -0.00049 0.01789 10 R10 0.00005 0.00111 0.00001 0.02482 11 R11 0.00004 0.00111 0.00301 0.02716 12 R12 -0.00118 0.00066 0.00013 0.02753 13 R13 0.00035 -0.00137 -0.00024 0.03258 14 R14 -0.33596 0.09771 -0.00037 0.03431 15 R15 0.00035 -0.00141 0.02516 0.03542 16 R16 -0.00119 0.00066 0.00328 0.04008 17 R17 -0.00652 0.00848 -0.01094 0.04390 18 R18 0.08898 -0.02171 -0.00002 0.04978 19 R19 -0.00026 -0.01439 0.00137 0.05313 20 R20 -0.05941 -0.20701 0.00965 0.06557 21 R21 -0.00387 -0.00526 0.00022 0.06875 22 R22 -0.00649 0.00840 0.00034 0.07032 23 R23 -0.00388 -0.00531 -0.00191 0.07225 24 R24 0.08914 -0.02156 0.00007 0.07529 25 R25 -0.00026 -0.01435 -0.00008 0.08162 26 A1 0.08533 -0.00838 -0.00358 0.08204 27 A2 -0.16198 0.05646 -0.00030 0.08817 28 A3 -0.03490 -0.01085 0.01043 0.09041 29 A4 0.08034 -0.01312 0.00024 0.10078 30 A5 0.02161 -0.01189 -0.00808 0.10367 31 A6 0.00380 -0.05583 0.00105 0.10881 32 A7 0.08527 -0.00852 -0.00598 0.11695 33 A8 -0.16180 0.05658 0.00002 0.13404 34 A9 -0.03405 -0.01174 0.00002 0.14419 35 A10 0.08024 -0.01329 -0.00171 0.15703 36 A11 0.01909 -0.00984 0.00003 0.15907 37 A12 0.00427 -0.05618 0.00060 0.15927 38 A13 0.08039 -0.01017 -0.00001 0.20116 39 A14 -0.01170 0.01091 -0.00096 0.21548 40 A15 -0.07172 -0.00138 -0.00006 0.24502 41 A16 0.08044 -0.01035 0.00000 0.24998 42 A17 -0.01177 0.01107 0.00000 0.25803 43 A18 -0.07175 -0.00140 0.00307 0.26058 44 A19 -0.00089 0.01259 -0.00201 0.27636 45 A20 -0.00913 -0.01777 0.00000 0.28497 46 A21 0.07683 -0.00550 0.00000 0.29085 47 A22 0.00196 -0.00151 -0.00453 0.29792 48 A23 -0.04981 0.01257 -0.00931 0.30086 49 A24 -0.01858 -0.00298 -0.00157 0.32368 50 A25 0.07673 -0.00557 -0.00001 0.35605 51 A26 -0.00909 -0.01787 -0.00030 0.35607 52 A27 -0.00088 0.01275 0.00000 0.35825 53 A28 -0.01857 -0.00303 0.00025 0.35830 54 A29 -0.04975 0.01254 0.00000 0.35885 55 A30 0.00197 -0.00144 -0.00121 0.35912 56 A31 -0.06152 0.02914 0.00001 0.36021 57 A32 -0.00002 0.02264 0.00068 0.36065 58 A33 0.06025 -0.05160 0.00000 0.37070 59 A34 -0.01587 -0.03185 0.00019 0.37076 60 A35 0.03043 -0.00545 -0.00098 0.56717 61 A36 -0.00544 -0.04781 0.00000 0.57381 62 A37 0.06834 0.00586 0.00000 1.10341 63 A38 -0.16032 0.03244 0.00150 1.10944 64 A39 0.08270 0.00630 0.000001000.00000 65 A40 0.02745 -0.00371 0.000001000.00000 66 A41 -0.01509 -0.03231 0.000001000.00000 67 A42 -0.00447 -0.04854 0.000001000.00000 68 A43 0.06820 0.00566 0.000001000.00000 69 A44 0.08263 0.00625 0.000001000.00000 70 A45 -0.15997 0.03239 0.000001000.00000 71 A46 -0.06145 0.02929 0.000001000.00000 72 A47 -0.00007 0.02264 0.000001000.00000 73 A48 0.06011 -0.05174 0.000001000.00000 74 A49 0.10240 -0.08682 0.000001000.00000 75 D1 -0.01379 -0.00632 0.000001000.00000 76 D2 0.02863 0.00233 0.000001000.00000 77 D3 0.01920 0.07711 0.000001000.00000 78 D4 0.06162 0.08576 0.000001000.00000 79 D5 -0.04162 0.01626 0.000001000.00000 80 D6 0.00080 0.02490 0.000001000.00000 81 D7 -0.03317 -0.04797 0.000001000.00000 82 D8 -0.03638 -0.05344 0.000001000.00000 83 D9 -0.02521 -0.07006 0.000001000.00000 84 D10 0.00327 0.03224 0.000001000.00000 85 D11 0.00006 0.02677 0.000001000.00000 86 D12 0.01123 0.01015 0.000001000.00000 87 D13 0.04593 -0.01047 0.000001000.00000 88 D14 0.04272 -0.01594 0.000001000.00000 89 D15 0.05389 -0.03256 0.000001000.00000 90 D16 0.00607 -0.01024 0.000001000.00000 91 D17 0.08265 -0.01707 0.000001000.00000 92 D18 0.17419 -0.02773 0.000001000.00000 93 D19 -0.07876 0.00433 0.000001000.00000 94 D20 -0.00218 -0.00250 0.000001000.00000 95 D21 0.08936 -0.01316 0.000001000.00000 96 D22 -0.16684 0.03347 0.000001000.00000 97 D23 -0.09026 0.02664 0.000001000.00000 98 D24 0.00128 0.01598 0.000001000.00000 99 D25 0.01373 0.00528 0.000001000.00000 100 D26 -0.02850 -0.00299 0.000001000.00000 101 D27 -0.01925 -0.07763 0.000001000.00000 102 D28 -0.06148 -0.08591 0.000001000.00000 103 D29 0.03906 -0.01547 0.000001000.00000 104 D30 -0.00317 -0.02375 0.000001000.00000 105 D31 0.02512 0.07049 0.000001000.00000 106 D32 0.03628 0.05371 0.000001000.00000 107 D33 0.03310 0.04836 0.000001000.00000 108 D34 -0.01132 -0.00922 0.000001000.00000 109 D35 -0.00016 -0.02600 0.000001000.00000 110 D36 -0.00334 -0.03135 0.000001000.00000 111 D37 -0.05140 0.03145 0.000001000.00000 112 D38 -0.04024 0.01468 0.000001000.00000 113 D39 -0.04342 0.00933 0.000001000.00000 114 D40 -0.08219 0.01713 0.000001000.00000 115 D41 -0.00631 0.01029 0.000001000.00000 116 D42 -0.17343 0.02789 0.000001000.00000 117 D43 0.00209 0.00259 0.000001000.00000 118 D44 0.07797 -0.00425 0.000001000.00000 119 D45 -0.08915 0.01335 0.000001000.00000 120 D46 0.08982 -0.02679 0.000001000.00000 121 D47 0.16570 -0.03363 0.000001000.00000 122 D48 -0.00142 -0.01603 0.000001000.00000 123 D49 0.00012 0.00033 0.000001000.00000 124 D50 -0.03919 -0.00768 0.000001000.00000 125 D51 0.03927 0.00799 0.000001000.00000 126 D52 -0.00003 -0.00002 0.000001000.00000 127 D53 0.00004 -0.00014 0.000001000.00000 128 D54 -0.01954 0.02618 0.000001000.00000 129 D55 0.02087 0.02232 0.000001000.00000 130 D56 -0.02081 -0.02247 0.000001000.00000 131 D57 -0.04039 0.00386 0.000001000.00000 132 D58 0.00002 0.00000 0.000001000.00000 133 D59 0.01965 -0.02628 0.000001000.00000 134 D60 0.00007 0.00004 0.000001000.00000 135 D61 0.04048 -0.00382 0.000001000.00000 136 D62 -0.09065 0.01177 0.000001000.00000 137 D63 -0.13735 0.02869 0.000001000.00000 138 D64 -0.15466 -0.06424 0.000001000.00000 139 D65 0.05678 -0.00807 0.000001000.00000 140 D66 0.01007 0.00884 0.000001000.00000 141 D67 -0.00723 -0.08408 0.000001000.00000 142 D68 0.21349 -0.01996 0.000001000.00000 143 D69 0.08388 -0.00207 0.000001000.00000 144 D70 0.00009 -0.00014 0.000001000.00000 145 D71 -0.02026 0.03531 0.000001000.00000 146 D72 0.04479 -0.05918 0.000001000.00000 147 D73 0.02050 -0.03567 0.000001000.00000 148 D74 0.00015 -0.00022 0.000001000.00000 149 D75 0.06520 -0.09471 0.000001000.00000 150 D76 -0.04502 0.05905 0.000001000.00000 151 D77 -0.06537 0.09450 0.000001000.00000 152 D78 -0.00032 0.00001 0.000001000.00000 153 D79 0.09346 -0.01306 0.000001000.00000 154 D80 -0.05399 0.00702 0.000001000.00000 155 D81 0.13717 -0.02835 0.000001000.00000 156 D82 -0.01028 -0.00827 0.000001000.00000 157 D83 0.15450 0.06431 0.000001000.00000 158 D84 0.00704 0.08439 0.000001000.00000 159 D85 -0.21342 0.01986 0.000001000.00000 160 D86 -0.08382 0.00173 0.000001000.00000 RFO step: Lambda0=8.724283016D-04 Lambda=-2.35853196D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.937 Iteration 1 RMS(Cart)= 0.05781194 RMS(Int)= 0.00209704 Iteration 2 RMS(Cart)= 0.00218199 RMS(Int)= 0.00097318 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00097318 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55226 -0.00708 0.00000 0.01449 0.01468 2.56694 R2 2.03516 -0.00033 0.00000 -0.00718 -0.00718 2.02799 R3 2.87237 -0.00048 0.00000 0.00505 0.00496 2.87733 R4 4.72083 0.00268 0.00000 -0.11549 -0.11548 4.60535 R5 2.55231 -0.00708 0.00000 0.01445 0.01459 2.56691 R6 2.03508 -0.00033 0.00000 -0.00714 -0.00714 2.02795 R7 2.87248 -0.00049 0.00000 0.00491 0.00480 2.87728 R8 4.73270 0.00258 0.00000 -0.11781 -0.11786 4.61484 R9 2.72440 -0.00107 0.00000 -0.06354 -0.06320 2.66120 R10 2.02478 0.00041 0.00000 0.00302 0.00302 2.02779 R11 2.02473 0.00041 0.00000 0.00305 0.00305 2.02778 R12 2.03794 0.00000 0.00000 0.00155 0.00155 2.03949 R13 2.04623 0.00047 0.00000 0.00396 0.00396 2.05019 R14 2.98130 -0.00438 0.00000 -0.03228 -0.03254 2.94876 R15 2.04627 0.00047 0.00000 0.00396 0.00396 2.05023 R16 2.03788 0.00000 0.00000 0.00157 0.00157 2.03945 R17 2.82504 -0.00143 0.00000 -0.00891 -0.00885 2.81619 R18 2.65132 -0.00018 0.00000 0.00573 0.00557 2.65689 R19 2.24557 0.00092 0.00000 0.00276 0.00276 2.24833 R20 2.56226 -0.00647 0.00000 0.00770 0.00783 2.57009 R21 2.01272 -0.00091 0.00000 -0.00234 -0.00234 2.01038 R22 2.82454 -0.00141 0.00000 -0.00873 -0.00867 2.81588 R23 2.01266 -0.00091 0.00000 -0.00232 -0.00232 2.01034 R24 2.65171 -0.00018 0.00000 0.00579 0.00563 2.65734 R25 2.24562 0.00092 0.00000 0.00273 0.00273 2.24835 A1 2.06503 0.00363 0.00000 0.03710 0.03632 2.10135 A2 2.14333 -0.00367 0.00000 -0.03997 -0.04118 2.10215 A3 1.69308 -0.00488 0.00000 -0.06059 -0.06147 1.63161 A4 1.98758 0.00224 0.00000 0.03413 0.03365 2.02123 A5 1.74047 0.00006 0.00000 -0.00482 -0.00399 1.73647 A6 1.67165 -0.00005 0.00000 -0.00416 -0.00597 1.66568 A7 2.06527 0.00363 0.00000 0.03703 0.03620 2.10147 A8 2.14302 -0.00367 0.00000 -0.03982 -0.04098 2.10205 A9 1.68962 -0.00482 0.00000 -0.05933 -0.06018 1.62944 A10 1.98761 0.00224 0.00000 0.03415 0.03367 2.02128 A11 1.74706 -0.00009 0.00000 -0.00758 -0.00674 1.74032 A12 1.66898 -0.00001 0.00000 -0.00340 -0.00514 1.66384 A13 2.05653 0.00330 0.00000 0.03681 0.03688 2.09340 A14 2.10863 -0.00042 0.00000 -0.00951 -0.01062 2.09802 A15 2.11458 -0.00308 0.00000 -0.03277 -0.03373 2.08085 A16 2.05614 0.00331 0.00000 0.03701 0.03712 2.09327 A17 2.10879 -0.00042 0.00000 -0.00967 -0.01081 2.09798 A18 2.11471 -0.00309 0.00000 -0.03287 -0.03385 2.08086 A19 1.92900 0.00037 0.00000 -0.00162 -0.00170 1.92731 A20 1.83392 -0.00022 0.00000 0.00501 0.00446 1.83837 A21 1.94972 0.00224 0.00000 0.02724 0.02745 1.97717 A22 1.89408 -0.00135 0.00000 -0.03137 -0.03128 1.86280 A23 1.96832 -0.00113 0.00000 -0.01170 -0.01205 1.95627 A24 1.88238 0.00004 0.00000 0.01205 0.01177 1.89414 A25 1.94979 0.00225 0.00000 0.02717 0.02736 1.97716 A26 1.83410 -0.00022 0.00000 0.00494 0.00438 1.83848 A27 1.92858 0.00035 0.00000 -0.00160 -0.00167 1.92692 A28 1.88211 0.00003 0.00000 0.01222 0.01196 1.89407 A29 1.96854 -0.00113 0.00000 -0.01175 -0.01210 1.95644 A30 1.89429 -0.00135 0.00000 -0.03137 -0.03128 1.86301 A31 1.83475 0.00021 0.00000 0.00705 0.00434 1.83909 A32 2.30969 -0.00041 0.00000 -0.01336 -0.01229 2.29740 A33 2.13870 0.00016 0.00000 0.00601 0.00715 2.14584 A34 1.73560 -0.00169 0.00000 -0.02574 -0.02649 1.70911 A35 1.84126 0.00144 0.00000 0.02016 0.02071 1.86196 A36 1.59465 -0.00367 0.00000 -0.05436 -0.05644 1.53821 A37 1.87944 0.00150 0.00000 0.01125 0.01026 1.88970 A38 2.20217 -0.00490 0.00000 -0.05894 -0.06119 2.14098 A39 2.09096 0.00537 0.00000 0.07826 0.07927 2.17023 A40 1.84534 0.00126 0.00000 0.01755 0.01808 1.86342 A41 1.73385 -0.00162 0.00000 -0.02455 -0.02526 1.70858 A42 1.59123 -0.00363 0.00000 -0.05361 -0.05551 1.53573 A43 1.87982 0.00150 0.00000 0.01107 0.01005 1.88987 A44 2.09151 0.00536 0.00000 0.07805 0.07899 2.17050 A45 2.20204 -0.00489 0.00000 -0.05859 -0.06075 2.14129 A46 1.83454 0.00021 0.00000 0.00706 0.00437 1.83892 A47 2.31016 -0.00041 0.00000 -0.01336 -0.01230 2.29786 A48 2.13843 0.00015 0.00000 0.00597 0.00711 2.14553 A49 1.87804 0.00065 0.00000 0.03392 0.03082 1.90887 D1 3.02717 -0.00163 0.00000 -0.03037 -0.03071 2.99647 D2 -0.02512 0.00104 0.00000 0.04099 0.04064 0.01552 D3 -0.57814 0.00454 0.00000 0.05768 0.05733 -0.52081 D4 2.65275 0.00721 0.00000 0.12904 0.12868 2.78142 D5 1.19390 0.00020 0.00000 0.00098 0.00249 1.19639 D6 -1.85839 0.00287 0.00000 0.07234 0.07383 -1.78456 D7 2.75341 -0.00427 0.00000 -0.05532 -0.05490 2.69852 D8 -1.48981 -0.00580 0.00000 -0.09021 -0.08993 -1.57974 D9 0.54661 -0.00477 0.00000 -0.05934 -0.05872 0.48789 D10 -0.83336 0.00208 0.00000 0.03101 0.03108 -0.80228 D11 1.20660 0.00054 0.00000 -0.00388 -0.00396 1.20264 D12 -3.04016 0.00158 0.00000 0.02699 0.02725 -3.01291 D13 0.96994 0.00259 0.00000 0.03078 0.03070 1.00063 D14 3.00990 0.00105 0.00000 -0.00411 -0.00434 3.00555 D15 -1.23687 0.00209 0.00000 0.02676 0.02687 -1.21000 D16 -2.96773 0.00065 0.00000 0.01325 0.01427 -2.95346 D17 -1.02258 0.00207 0.00000 0.02182 0.02127 -1.00132 D18 1.09803 0.00677 0.00000 0.09001 0.08958 1.18761 D19 1.21419 -0.00182 0.00000 -0.00787 -0.00700 1.20719 D20 -3.12385 -0.00041 0.00000 0.00069 0.00000 -3.12385 D21 -1.00324 0.00430 0.00000 0.06889 0.06832 -0.93492 D22 -0.80126 -0.00414 0.00000 -0.04120 -0.03955 -0.84081 D23 1.14388 -0.00272 0.00000 -0.03264 -0.03255 1.11133 D24 -3.01869 0.00198 0.00000 0.03556 0.03576 -2.98293 D25 -3.02768 0.00163 0.00000 0.03066 0.03100 -2.99668 D26 0.02579 -0.00103 0.00000 -0.04070 -0.04034 -0.01455 D27 0.57768 -0.00454 0.00000 -0.05766 -0.05734 0.52035 D28 -2.65203 -0.00719 0.00000 -0.12902 -0.12868 -2.78071 D29 -1.18869 -0.00033 0.00000 -0.00324 -0.00470 -1.19338 D30 1.86479 -0.00299 0.00000 -0.07460 -0.07604 1.78875 D31 -0.54718 0.00474 0.00000 0.05885 0.05825 -0.48893 D32 1.48907 0.00578 0.00000 0.08987 0.08961 1.57868 D33 -2.75401 0.00425 0.00000 0.05495 0.05455 -2.69946 D34 3.03958 -0.00160 0.00000 -0.02771 -0.02797 3.01162 D35 -1.20735 -0.00056 0.00000 0.00331 0.00339 -1.20396 D36 0.83275 -0.00210 0.00000 -0.03161 -0.03167 0.80108 D37 1.23022 -0.00197 0.00000 -0.02478 -0.02493 1.20529 D38 -3.01672 -0.00093 0.00000 0.00623 0.00643 -3.01029 D39 -0.97662 -0.00246 0.00000 -0.02868 -0.02863 -1.00525 D40 1.02072 -0.00205 0.00000 -0.02186 -0.02137 0.99935 D41 2.96681 -0.00067 0.00000 -0.01390 -0.01493 2.95188 D42 -1.10012 -0.00673 0.00000 -0.08946 -0.08914 -1.18926 D43 3.12290 0.00039 0.00000 -0.00145 -0.00074 3.12216 D44 -1.21420 0.00177 0.00000 0.00651 0.00570 -1.20849 D45 1.00206 -0.00429 0.00000 -0.06904 -0.06851 0.93355 D46 -1.14416 0.00268 0.00000 0.03157 0.03151 -1.11265 D47 0.80193 0.00406 0.00000 0.03953 0.03795 0.83988 D48 3.01819 -0.00199 0.00000 -0.03602 -0.03626 2.98193 D49 0.00043 0.00001 0.00000 0.00017 0.00019 0.00062 D50 3.05240 -0.00253 0.00000 -0.07018 -0.06926 2.98314 D51 -3.05273 0.00253 0.00000 0.07054 0.06965 -2.98308 D52 -0.00075 0.00000 0.00000 0.00019 0.00020 -0.00055 D53 0.00057 0.00002 0.00000 0.00027 0.00027 0.00084 D54 -2.00636 -0.00095 0.00000 -0.02757 -0.02795 -2.03431 D55 2.18543 0.00139 0.00000 0.01051 0.01026 2.19569 D56 -2.18461 -0.00137 0.00000 -0.01004 -0.00980 -2.19440 D57 2.09164 -0.00234 0.00000 -0.03788 -0.03801 2.05363 D58 0.00025 0.00001 0.00000 0.00020 0.00020 0.00045 D59 2.00741 0.00098 0.00000 0.02813 0.02850 2.03591 D60 0.00047 0.00001 0.00000 0.00029 0.00029 0.00076 D61 -2.09092 0.00236 0.00000 0.03837 0.03850 -2.05243 D62 2.18492 -0.00316 0.00000 -0.06530 -0.06577 2.11915 D63 0.27007 -0.00449 0.00000 -0.08028 -0.08056 0.18951 D64 -2.37532 -0.01049 0.00000 -0.17057 -0.16771 -2.54303 D65 -0.94638 0.00150 0.00000 -0.03077 -0.03157 -0.97795 D66 -2.86123 0.00017 0.00000 -0.04575 -0.04636 -2.90759 D67 0.77656 -0.00583 0.00000 -0.13604 -0.13351 0.64305 D68 -0.44565 0.00773 0.00000 0.12875 0.13015 -0.31550 D69 2.68692 0.00365 0.00000 0.09833 0.09954 2.78646 D70 0.00053 0.00002 0.00000 0.00041 0.00041 0.00094 D71 -1.84050 0.00074 0.00000 0.01643 0.01733 -1.82317 D72 1.75842 -0.00148 0.00000 -0.02289 -0.02435 1.73407 D73 1.84169 -0.00072 0.00000 -0.01584 -0.01674 1.82496 D74 0.00067 0.00001 0.00000 0.00018 0.00018 0.00085 D75 -2.68360 -0.00221 0.00000 -0.03914 -0.04150 -2.72509 D76 -1.75871 0.00147 0.00000 0.02311 0.02453 -1.73418 D77 2.68345 0.00220 0.00000 0.03912 0.04145 2.72490 D78 -0.00082 -0.00002 0.00000 -0.00019 -0.00023 -0.00105 D79 -2.18984 0.00331 0.00000 0.06746 0.06791 -2.12192 D80 0.94050 -0.00135 0.00000 0.03329 0.03407 0.97457 D81 -0.27113 0.00447 0.00000 0.07999 0.08026 -0.19087 D82 2.85921 -0.00019 0.00000 0.04582 0.04642 2.90563 D83 2.37612 0.01049 0.00000 0.17026 0.16741 2.54353 D84 -0.77673 0.00582 0.00000 0.13609 0.13357 -0.64316 D85 0.44602 -0.00773 0.00000 -0.12864 -0.13003 0.31599 D86 -2.68571 -0.00364 0.00000 -0.09853 -0.09976 -2.78547 Item Value Threshold Converged? Maximum Force 0.010492 0.000450 NO RMS Force 0.003162 0.000300 NO Maximum Displacement 0.225398 0.001800 NO RMS Displacement 0.058446 0.001200 NO Predicted change in Energy=-1.605562D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123157 1.383452 0.027222 2 6 0 -1.121927 -1.380651 0.025413 3 6 0 -1.989863 -0.702556 -0.769563 4 6 0 -1.990781 0.705688 -0.768403 5 1 0 -1.023463 2.448288 -0.061479 6 1 0 -1.020948 -2.445213 -0.064847 7 1 0 -2.571613 -1.226223 -1.503594 8 1 0 -2.572798 1.229814 -1.501884 9 6 0 -0.651884 0.780937 1.343747 10 1 0 0.308990 1.186630 1.621080 11 1 0 -1.362718 1.125245 2.087527 12 6 0 -0.651817 -0.779481 1.342940 13 1 0 -1.363216 -1.124547 2.085854 14 1 0 0.308883 -1.185546 1.620258 15 6 0 1.876706 1.157398 -0.306371 16 6 0 0.828499 0.688749 -1.256376 17 6 0 0.831252 -0.671282 -1.257387 18 6 0 1.880365 -1.137295 -0.307344 19 8 0 2.622264 0.011244 0.021073 20 1 0 0.471053 1.288821 -2.058823 21 1 0 0.475471 -1.271831 -2.060184 22 8 0 2.091544 2.226712 0.168972 23 8 0 2.098374 -2.205945 0.168085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.764104 0.000000 3 C 2.395303 1.358349 0.000000 4 C 1.358364 2.395383 1.408246 0.000000 5 H 1.073165 3.831190 3.370925 2.114734 0.000000 6 H 3.831136 1.073144 2.114775 3.371016 4.893503 7 H 3.354374 2.112652 1.073061 2.147127 4.240106 8 H 2.112636 3.354429 2.147129 1.073055 2.441288 9 C 1.522616 2.575151 2.908095 2.501896 2.211965 10 H 2.151782 3.344340 3.816926 3.351101 2.489622 11 H 2.090196 3.254198 3.449222 2.954120 2.546324 12 C 2.575181 1.522592 2.501790 2.907975 3.539634 13 H 3.253561 2.090270 2.953671 3.448244 4.182299 14 H 3.344885 2.151467 3.350934 3.817187 4.219969 15 C 3.026808 3.942534 4.315592 3.921093 3.183920 16 C 2.437047 3.119224 3.180547 2.861248 2.820198 17 C 3.113177 2.442067 2.863153 3.177896 3.821240 18 C 3.935384 3.030463 3.921902 4.312184 4.620506 19 O 3.988881 3.994541 4.733533 4.731354 4.386037 20 H 2.627174 3.742687 3.418170 2.840044 2.750876 21 H 3.736764 2.629303 2.840361 3.414920 4.481172 22 O 3.326483 4.833226 5.110710 4.456183 3.131369 23 O 4.825130 3.327432 4.455676 5.106447 5.608962 6 7 8 9 10 6 H 0.000000 7 H 2.441412 0.000000 8 H 4.240182 2.456038 0.000000 9 C 3.539546 3.977612 3.462516 0.000000 10 H 4.219167 4.887057 4.249644 1.079250 0.000000 11 H 4.183024 4.459482 3.789341 1.084916 1.736648 12 C 2.211964 3.462362 3.977494 1.560418 2.205925 13 H 2.546924 3.788760 4.458472 2.165083 2.890299 14 H 2.488933 4.249395 4.887312 2.206034 2.372177 15 C 4.629638 5.186765 4.607883 3.042758 2.484685 16 C 3.829088 3.910114 3.452803 2.993438 2.966063 17 C 2.828362 3.456598 3.906597 3.327841 3.465569 18 C 3.191719 4.610751 5.182740 3.580223 3.404214 19 O 4.394833 5.552683 5.549143 3.614130 3.048409 20 H 4.488321 3.986419 3.094946 3.618897 3.684888 21 H 2.756350 3.097836 3.982696 4.131770 4.429837 22 O 5.618645 6.038648 5.053875 3.316137 2.523468 23 O 3.137145 5.056001 6.034326 4.227004 4.101544 11 12 13 14 15 11 H 0.000000 12 C 2.165126 0.000000 13 H 2.249792 1.084934 0.000000 14 H 2.890042 1.079230 1.736783 0.000000 15 C 4.028107 3.586803 4.628943 3.414580 0.000000 16 C 4.021647 3.332188 4.388868 3.472464 1.490262 17 C 4.385141 2.995480 4.024724 2.969542 2.311163 18 C 4.622995 3.043585 4.030928 2.487475 2.294697 19 O 4.625074 3.618312 4.630054 3.056376 1.405968 20 H 4.536705 4.136508 5.134904 4.436714 2.250382 21 H 5.131122 3.618624 4.537852 3.685220 3.307638 22 O 4.101952 4.235733 5.180806 4.114319 1.189764 23 O 5.173030 3.313402 4.102423 2.520377 3.403868 16 17 18 19 20 16 C 0.000000 17 C 1.360033 0.000000 18 C 2.311174 1.490097 0.000000 19 O 2.304015 2.303915 1.406206 0.000000 20 H 1.063849 2.148033 3.307550 3.253595 0.000000 21 H 2.148164 1.063824 2.250395 3.253711 2.560656 22 O 2.447904 3.467161 3.404118 2.282945 2.910104 23 O 3.467120 2.448011 1.189778 2.282980 4.452043 21 22 23 21 H 0.000000 22 O 4.452037 0.000000 23 O 2.910596 4.432662 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 1.473449 -1.384771 0.105631 2 6 0 1.485785 1.379304 0.101888 3 6 0 2.343206 0.696423 -0.700368 4 6 0 2.337214 -0.711808 -0.698226 5 1 0 1.367731 -2.449161 0.018577 6 1 0 1.389232 2.444290 0.011790 7 1 0 2.920907 1.216737 -1.439960 8 1 0 2.910039 -1.239274 -1.436533 9 6 0 1.016982 -0.779076 1.425908 10 1 0 0.056655 -1.179854 1.712140 11 1 0 1.732765 -1.126386 2.163521 12 6 0 1.024575 0.781323 1.424004 13 1 0 1.744303 1.123374 2.160261 14 1 0 0.068411 1.192292 1.709648 15 6 0 -1.528142 -1.144180 -0.201183 16 6 0 -0.486216 -0.681320 -1.160887 17 6 0 -0.482296 0.678706 -1.162830 18 6 0 -1.520534 1.150502 -0.203737 19 8 0 -2.265089 0.005844 0.132133 20 1 0 -0.138942 -1.283673 -1.966088 21 1 0 -0.130790 1.276968 -1.969210 22 8 0 -1.743955 -2.212111 0.276822 23 8 0 -1.729012 2.220525 0.272877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2030832 0.8432476 0.6553099 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 812.0235664043 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000271 0.005137 -0.000431 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) = -605.597390198 A.U. after 14 cycles NFock= 14 Conv=0.70D-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 -0.017456608 -0.003853711 0.002557129 2 6 -0.017434960 0.004046649 0.002521315 3 6 0.007082975 -0.019242802 0.008078044 4 6 0.007058768 0.019229759 0.008096259 5 1 0.001291523 0.000374224 -0.001219395 6 1 0.001334308 -0.000367178 -0.001268991 7 1 0.002713553 0.000023871 -0.002509078 8 1 0.002674569 -0.000014663 -0.002479467 9 6 0.001519782 0.000417794 -0.004920763 10 1 -0.000559498 -0.000100319 0.001511753 11 1 0.001039907 0.000142801 0.000864307 12 6 0.001530065 -0.000450640 -0.004934082 13 1 0.001039972 -0.000161604 0.000853410 14 1 -0.000541440 0.000115309 0.001514513 15 6 -0.001628578 -0.006327409 -0.004438547 16 6 0.009174767 -0.020895789 -0.010990810 17 6 0.009167009 0.020692939 -0.010948037 18 6 -0.001668224 0.006397795 -0.004412918 19 8 -0.008749834 -0.000016478 0.016639017 20 1 -0.003679885 0.005033087 0.006678772 21 1 -0.003659206 -0.005048451 0.006679011 22 8 0.004864015 -0.000424333 -0.003919973 23 8 0.004887019 0.000429148 -0.003951467 ------------------------------------------------------------------- Cartesian Forces: Max 0.020895789 RMS 0.007341079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013631732 RMS 0.002807731 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 --- -0.12948 0.00307 0.00402 0.00479 0.00711 Eigenvalues --- 0.00949 0.01022 0.01354 0.01735 0.02309 Eigenvalues --- 0.02548 0.02633 0.03188 0.03289 0.03293 Eigenvalues --- 0.04113 0.04529 0.04870 0.05164 0.06779 Eigenvalues --- 0.07043 0.07319 0.07400 0.07665 0.08457 Eigenvalues --- 0.08493 0.08855 0.09271 0.10215 0.10406 Eigenvalues --- 0.11253 0.11789 0.13436 0.14643 0.15466 Eigenvalues --- 0.15744 0.15824 0.20180 0.21461 0.24703 Eigenvalues --- 0.24967 0.25817 0.26038 0.27666 0.28546 Eigenvalues --- 0.29314 0.29990 0.30177 0.32517 0.35605 Eigenvalues --- 0.35607 0.35825 0.35830 0.35885 0.35912 Eigenvalues --- 0.36021 0.36065 0.37070 0.37076 0.56783 Eigenvalues --- 0.57969 1.10341 1.109471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R20 R5 1 0.53492 0.53378 0.25293 -0.20395 -0.16518 R1 D84 D67 D28 D4 1 -0.16512 0.12986 -0.12950 -0.12924 0.12906 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01041 -0.16512 0.02451 -0.12948 2 R2 -0.00066 0.00169 0.00004 0.00307 3 R3 -0.00345 -0.00939 0.00000 0.00402 4 R4 -0.33482 0.53378 -0.00003 0.00479 5 R5 -0.01056 -0.16518 0.00310 0.00711 6 R6 -0.00066 0.00177 -0.00004 0.00949 7 R7 -0.00361 -0.00961 -0.00001 0.01022 8 R8 -0.33766 0.53492 0.00696 0.01354 9 R9 -0.24630 0.25293 -0.00056 0.01735 10 R10 0.00018 0.00188 0.00001 0.02309 11 R11 0.00018 0.00190 0.00291 0.02548 12 R12 -0.00040 0.00120 0.00002 0.02633 13 R13 0.00035 -0.00034 -0.00027 0.03188 14 R14 -0.29910 0.09203 -0.00750 0.03289 15 R15 0.00035 -0.00037 0.00395 0.03293 16 R16 -0.00040 0.00120 0.00034 0.04113 17 R17 -0.00423 0.00715 0.00293 0.04529 18 R18 0.07718 -0.02072 0.00000 0.04870 19 R19 0.00004 -0.01375 0.00011 0.05164 20 R20 -0.03175 -0.20395 -0.00113 0.06779 21 R21 -0.00170 -0.00553 -0.00001 0.07043 22 R22 -0.00415 0.00712 -0.00064 0.07319 23 R23 -0.00170 -0.00558 -0.00001 0.07400 24 R24 0.07731 -0.02056 -0.00002 0.07665 25 R25 0.00004 -0.01372 -0.00006 0.08457 26 A1 0.07589 -0.00005 -0.00218 0.08493 27 A2 -0.15435 0.04085 0.00306 0.08855 28 A3 -0.03002 -0.02785 0.00012 0.09271 29 A4 0.07290 -0.00448 -0.00121 0.10215 30 A5 0.03151 -0.01442 0.00006 0.10406 31 A6 0.00776 -0.05676 -0.00291 0.11253 32 A7 0.07573 -0.00020 -0.00093 0.11789 33 A8 -0.15406 0.04107 -0.00002 0.13436 34 A9 -0.02883 -0.02844 0.00003 0.14643 35 A10 0.07283 -0.00469 0.00253 0.15466 36 A11 0.02880 -0.01316 -0.00001 0.15744 37 A12 0.00858 -0.05695 -0.00137 0.15824 38 A13 0.07154 0.00132 -0.00001 0.20180 39 A14 -0.01286 0.00620 -0.00332 0.21461 40 A15 -0.06265 -0.01185 -0.00569 0.24703 41 A16 0.07169 0.00122 0.00000 0.24967 42 A17 -0.01299 0.00628 0.00001 0.25817 43 A18 -0.06271 -0.01192 -0.00157 0.26038 44 A19 -0.00171 0.01199 0.00379 0.27666 45 A20 -0.00577 -0.01615 0.00001 0.28546 46 A21 0.06889 0.00180 -0.00001 0.29314 47 A22 -0.00107 -0.01179 -0.00128 0.29990 48 A23 -0.04794 0.01006 -0.01690 0.30177 49 A24 -0.01400 0.00116 -0.00572 0.32517 50 A25 0.06873 0.00169 0.00000 0.35605 51 A26 -0.00576 -0.01628 -0.00015 0.35607 52 A27 -0.00163 0.01218 0.00000 0.35825 53 A28 -0.01392 0.00119 -0.00014 0.35830 54 A29 -0.04790 0.01002 -0.00001 0.35885 55 A30 -0.00108 -0.01172 -0.00079 0.35912 56 A31 -0.05819 0.03081 0.00000 0.36021 57 A32 -0.00187 0.01933 0.00108 0.36065 58 A33 0.05505 -0.04961 0.00000 0.37070 59 A34 -0.00478 -0.04048 0.00029 0.37076 60 A35 0.03402 -0.00157 -0.00969 0.56783 61 A36 0.00221 -0.06395 -0.00002 0.57969 62 A37 0.05580 0.00928 0.00000 1.10341 63 A38 -0.15374 0.00943 -0.00154 1.10947 64 A39 0.07668 0.02818 0.000001000.00000 65 A40 0.03101 -0.00067 0.000001000.00000 66 A41 -0.00374 -0.04054 0.000001000.00000 67 A42 0.00370 -0.06444 0.000001000.00000 68 A43 0.05562 0.00899 0.000001000.00000 69 A44 0.07653 0.02798 0.000001000.00000 70 A45 -0.15324 0.00959 0.000001000.00000 71 A46 -0.05809 0.03097 0.000001000.00000 72 A47 -0.00194 0.01933 0.000001000.00000 73 A48 0.05495 -0.04975 0.000001000.00000 74 A49 0.08950 -0.07613 0.000001000.00000 75 D1 -0.00822 -0.01503 0.000001000.00000 76 D2 0.02639 0.01781 0.000001000.00000 77 D3 -0.01001 0.09623 0.000001000.00000 78 D4 0.02460 0.12906 0.000001000.00000 79 D5 -0.04192 0.01911 0.000001000.00000 80 D6 -0.00731 0.05195 0.000001000.00000 81 D7 -0.00862 -0.06460 0.000001000.00000 82 D8 -0.01379 -0.08136 0.000001000.00000 83 D9 0.00305 -0.08927 0.000001000.00000 84 D10 -0.00684 0.04213 0.000001000.00000 85 D11 -0.01201 0.02537 0.000001000.00000 86 D12 0.00483 0.01745 0.000001000.00000 87 D13 0.04828 -0.00461 0.000001000.00000 88 D14 0.04312 -0.02137 0.000001000.00000 89 D15 0.05995 -0.02929 0.000001000.00000 90 D16 0.00671 -0.00433 0.000001000.00000 91 D17 0.07426 -0.01008 0.000001000.00000 92 D18 0.16206 -0.00256 0.000001000.00000 93 D19 -0.06984 0.00475 0.000001000.00000 94 D20 -0.00229 -0.00100 0.000001000.00000 95 D21 0.08550 0.00652 0.000001000.00000 96 D22 -0.15303 0.02564 0.000001000.00000 97 D23 -0.08548 0.01989 0.000001000.00000 98 D24 0.00231 0.02741 0.000001000.00000 99 D25 0.00824 0.01409 0.000001000.00000 100 D26 -0.02628 -0.01839 0.000001000.00000 101 D27 0.00993 -0.09676 0.000001000.00000 102 D28 -0.02458 -0.12924 0.000001000.00000 103 D29 0.03942 -0.01899 0.000001000.00000 104 D30 0.00491 -0.05147 0.000001000.00000 105 D31 -0.00307 0.08956 0.000001000.00000 106 D32 0.01378 0.08154 0.000001000.00000 107 D33 0.00864 0.06489 0.000001000.00000 108 D34 -0.00491 -0.01677 0.000001000.00000 109 D35 0.01193 -0.02479 0.000001000.00000 110 D36 0.00680 -0.04143 0.000001000.00000 111 D37 -0.05738 0.02871 0.000001000.00000 112 D38 -0.04054 0.02069 0.000001000.00000 113 D39 -0.04567 0.00404 0.000001000.00000 114 D40 -0.07389 0.01003 0.000001000.00000 115 D41 -0.00693 0.00414 0.000001000.00000 116 D42 -0.16146 0.00274 0.000001000.00000 117 D43 0.00226 0.00078 0.000001000.00000 118 D44 0.06922 -0.00511 0.000001000.00000 119 D45 -0.08531 -0.00651 0.000001000.00000 120 D46 0.08512 -0.02033 0.000001000.00000 121 D47 0.15208 -0.02623 0.000001000.00000 122 D48 -0.00245 -0.02762 0.000001000.00000 123 D49 0.00012 0.00042 0.000001000.00000 124 D50 -0.02973 -0.03044 0.000001000.00000 125 D51 0.02991 0.03094 0.000001000.00000 126 D52 0.00006 0.00009 0.000001000.00000 127 D53 0.00000 -0.00007 0.000001000.00000 128 D54 -0.02439 0.01832 0.000001000.00000 129 D55 0.01407 0.02607 0.000001000.00000 130 D56 -0.01405 -0.02608 0.000001000.00000 131 D57 -0.03845 -0.00769 0.000001000.00000 132 D58 0.00001 0.00006 0.000001000.00000 133 D59 0.02444 -0.01825 0.000001000.00000 134 D60 0.00005 0.00014 0.000001000.00000 135 D61 0.03850 0.00789 0.000001000.00000 136 D62 -0.09123 -0.01534 0.000001000.00000 137 D63 -0.14151 0.00023 0.000001000.00000 138 D64 -0.11805 -0.11675 0.000001000.00000 139 D65 0.03871 -0.02808 0.000001000.00000 140 D66 -0.01157 -0.01252 0.000001000.00000 141 D67 0.01188 -0.12950 0.000001000.00000 142 D68 0.22541 0.01833 0.000001000.00000 143 D69 0.10822 0.03163 0.000001000.00000 144 D70 0.00007 0.00000 0.000001000.00000 145 D71 -0.03078 0.04234 0.000001000.00000 146 D72 0.05976 -0.07138 0.000001000.00000 147 D73 0.03098 -0.04252 0.000001000.00000 148 D74 0.00013 -0.00019 0.000001000.00000 149 D75 0.09067 -0.11391 0.000001000.00000 150 D76 -0.06000 0.07133 0.000001000.00000 151 D77 -0.09086 0.11367 0.000001000.00000 152 D78 -0.00032 -0.00005 0.000001000.00000 153 D79 0.09399 0.01474 0.000001000.00000 154 D80 -0.03586 0.02784 0.000001000.00000 155 D81 0.14137 0.00003 0.000001000.00000 156 D82 0.01151 0.01313 0.000001000.00000 157 D83 0.11787 0.11676 0.000001000.00000 158 D84 -0.01199 0.12986 0.000001000.00000 159 D85 -0.22536 -0.01842 0.000001000.00000 160 D86 -0.10829 -0.03206 0.000001000.00000 RFO step: Lambda0=4.483757542D-03 Lambda=-7.02542986D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.914 Iteration 1 RMS(Cart)= 0.04472949 RMS(Int)= 0.00088311 Iteration 2 RMS(Cart)= 0.00106241 RMS(Int)= 0.00038527 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00038527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56694 -0.01229 0.00000 0.01322 0.01319 2.58013 R2 2.02799 0.00059 0.00000 -0.00066 -0.00066 2.02732 R3 2.87733 -0.00169 0.00000 -0.00360 -0.00368 2.87365 R4 4.60535 0.00648 0.00000 -0.19675 -0.19669 4.40867 R5 2.56691 -0.01231 0.00000 0.01318 0.01316 2.58007 R6 2.02795 0.00060 0.00000 -0.00066 -0.00066 2.02729 R7 2.87728 -0.00170 0.00000 -0.00369 -0.00377 2.87351 R8 4.61484 0.00636 0.00000 -0.19908 -0.19900 4.41584 R9 2.66120 0.01363 0.00000 -0.03095 -0.03099 2.63021 R10 2.02779 0.00023 0.00000 0.00102 0.00102 2.02881 R11 2.02778 0.00024 0.00000 0.00104 0.00104 2.02882 R12 2.03949 -0.00015 0.00000 -0.00028 -0.00028 2.03921 R13 2.05019 -0.00004 0.00000 0.00095 0.00095 2.05115 R14 2.94876 0.00020 0.00000 -0.02844 -0.02865 2.92012 R15 2.05023 -0.00005 0.00000 0.00095 0.00095 2.05118 R16 2.03945 -0.00014 0.00000 -0.00023 -0.00023 2.03922 R17 2.81619 -0.00082 0.00000 -0.00769 -0.00767 2.80852 R18 2.65689 -0.00593 0.00000 -0.00688 -0.00695 2.64995 R19 2.24833 -0.00107 0.00000 0.00328 0.00328 2.25161 R20 2.57009 -0.01345 0.00000 0.01544 0.01577 2.58586 R21 2.01038 -0.00096 0.00000 -0.00198 -0.00198 2.00841 R22 2.81588 -0.00084 0.00000 -0.00770 -0.00767 2.80820 R23 2.01034 -0.00097 0.00000 -0.00197 -0.00197 2.00837 R24 2.65734 -0.00593 0.00000 -0.00690 -0.00696 2.65038 R25 2.24835 -0.00107 0.00000 0.00326 0.00326 2.25162 A1 2.10135 -0.00013 0.00000 -0.00141 -0.00170 2.09965 A2 2.10215 0.00109 0.00000 -0.00558 -0.00529 2.09686 A3 1.63161 -0.00262 0.00000 -0.01829 -0.01834 1.61327 A4 2.02123 -0.00016 0.00000 0.00637 0.00638 2.02761 A5 1.73647 0.00010 0.00000 -0.01335 -0.01335 1.72312 A6 1.66568 0.00044 0.00000 0.03395 0.03380 1.69948 A7 2.10147 -0.00013 0.00000 -0.00127 -0.00159 2.09988 A8 2.10205 0.00109 0.00000 -0.00561 -0.00534 2.09671 A9 1.62944 -0.00256 0.00000 -0.01701 -0.01706 1.61239 A10 2.02128 -0.00016 0.00000 0.00652 0.00658 2.02786 A11 1.74032 0.00001 0.00000 -0.01595 -0.01595 1.72437 A12 1.66384 0.00048 0.00000 0.03450 0.03436 1.69820 A13 2.09340 -0.00048 0.00000 -0.00432 -0.00463 2.08877 A14 2.09802 -0.00017 0.00000 -0.00765 -0.00816 2.08986 A15 2.08085 0.00046 0.00000 0.00421 0.00362 2.08447 A16 2.09327 -0.00049 0.00000 -0.00429 -0.00461 2.08866 A17 2.09798 -0.00016 0.00000 -0.00769 -0.00819 2.08979 A18 2.08086 0.00046 0.00000 0.00421 0.00363 2.08449 A19 1.92731 0.00069 0.00000 0.00120 0.00127 1.92858 A20 1.83837 0.00039 0.00000 0.01534 0.01540 1.85378 A21 1.97717 0.00006 0.00000 -0.00107 -0.00132 1.97584 A22 1.86280 -0.00068 0.00000 -0.00573 -0.00581 1.85699 A23 1.95627 -0.00060 0.00000 -0.00691 -0.00690 1.94937 A24 1.89414 0.00015 0.00000 -0.00181 -0.00171 1.89243 A25 1.97716 0.00007 0.00000 -0.00105 -0.00130 1.97585 A26 1.83848 0.00039 0.00000 0.01532 0.01538 1.85386 A27 1.92692 0.00068 0.00000 0.00118 0.00124 1.92816 A28 1.89407 0.00014 0.00000 -0.00178 -0.00169 1.89238 A29 1.95644 -0.00061 0.00000 -0.00689 -0.00689 1.94956 A30 1.86301 -0.00067 0.00000 -0.00575 -0.00583 1.85718 A31 1.83909 0.00365 0.00000 0.01157 0.00981 1.84890 A32 2.29740 0.00027 0.00000 -0.01226 -0.01143 2.28597 A33 2.14584 -0.00397 0.00000 0.00018 0.00103 2.14688 A34 1.70911 -0.00066 0.00000 -0.00351 -0.00329 1.70582 A35 1.86196 0.00106 0.00000 0.00789 0.00797 1.86994 A36 1.53821 -0.00214 0.00000 -0.01656 -0.01684 1.52138 A37 1.88970 -0.00048 0.00000 0.00091 0.00006 1.88975 A38 2.14098 -0.00140 0.00000 -0.01935 -0.01908 2.12190 A39 2.17023 0.00264 0.00000 0.02333 0.02381 2.19404 A40 1.86342 0.00097 0.00000 0.00605 0.00614 1.86957 A41 1.70858 -0.00061 0.00000 -0.00267 -0.00244 1.70614 A42 1.53573 -0.00211 0.00000 -0.01610 -0.01635 1.51938 A43 1.88987 -0.00048 0.00000 0.00089 0.00004 1.88991 A44 2.17050 0.00263 0.00000 0.02339 0.02386 2.19437 A45 2.14129 -0.00140 0.00000 -0.01921 -0.01893 2.12236 A46 1.83892 0.00366 0.00000 0.01156 0.00981 1.84873 A47 2.29786 0.00026 0.00000 -0.01229 -0.01147 2.28639 A48 2.14553 -0.00397 0.00000 0.00022 0.00107 2.14661 A49 1.90887 -0.00445 0.00000 0.01737 0.01480 1.92367 D1 2.99647 -0.00096 0.00000 -0.02361 -0.02365 2.97282 D2 0.01552 0.00037 0.00000 0.03187 0.03175 0.04727 D3 -0.52081 0.00147 0.00000 -0.02418 -0.02416 -0.54497 D4 2.78142 0.00280 0.00000 0.03129 0.03124 2.81266 D5 1.19639 0.00056 0.00000 0.00366 0.00351 1.19990 D6 -1.78456 0.00189 0.00000 0.05914 0.05891 -1.72565 D7 2.69852 -0.00141 0.00000 0.01415 0.01407 2.71259 D8 -1.57974 -0.00166 0.00000 0.01627 0.01624 -1.56351 D9 0.48789 -0.00120 0.00000 0.02328 0.02332 0.51122 D10 -0.80228 0.00090 0.00000 0.01214 0.01204 -0.79024 D11 1.20264 0.00065 0.00000 0.01426 0.01420 1.21684 D12 -3.01291 0.00111 0.00000 0.02126 0.02129 -2.99162 D13 1.00063 0.00121 0.00000 0.01602 0.01619 1.01683 D14 3.00555 0.00096 0.00000 0.01815 0.01836 3.02391 D15 -1.21000 0.00142 0.00000 0.02515 0.02545 -1.18455 D16 -2.95346 -0.00081 0.00000 -0.01221 -0.01173 -2.96519 D17 -1.00132 -0.00129 0.00000 -0.01042 -0.01078 -1.01209 D18 1.18761 0.00095 0.00000 0.00992 0.00997 1.19757 D19 1.20719 -0.00008 0.00000 -0.00415 -0.00385 1.20334 D20 -3.12385 -0.00055 0.00000 -0.00237 -0.00290 -3.12674 D21 -0.93492 0.00168 0.00000 0.01798 0.01784 -0.91708 D22 -0.84081 -0.00004 0.00000 -0.01620 -0.01576 -0.85657 D23 1.11133 -0.00051 0.00000 -0.01442 -0.01480 1.09653 D24 -2.98293 0.00172 0.00000 0.00593 0.00594 -2.97699 D25 -2.99668 0.00096 0.00000 0.02456 0.02461 -2.97207 D26 -0.01455 -0.00037 0.00000 -0.03123 -0.03111 -0.04566 D27 0.52035 -0.00147 0.00000 0.02432 0.02430 0.54464 D28 -2.78071 -0.00280 0.00000 -0.03148 -0.03142 -2.81213 D29 -1.19338 -0.00064 0.00000 -0.00495 -0.00482 -1.19820 D30 1.78875 -0.00197 0.00000 -0.06075 -0.06053 1.72821 D31 -0.48893 0.00119 0.00000 -0.02383 -0.02388 -0.51280 D32 1.57868 0.00165 0.00000 -0.01679 -0.01676 1.56192 D33 -2.69946 0.00140 0.00000 -0.01472 -0.01464 -2.71411 D34 3.01162 -0.00112 0.00000 -0.02260 -0.02262 2.98900 D35 -1.20396 -0.00066 0.00000 -0.01556 -0.01550 -1.21946 D36 0.80108 -0.00091 0.00000 -0.01348 -0.01338 0.78770 D37 1.20529 -0.00134 0.00000 -0.02387 -0.02417 1.18112 D38 -3.01029 -0.00088 0.00000 -0.01683 -0.01705 -3.02734 D39 -1.00525 -0.00114 0.00000 -0.01476 -0.01493 -1.02018 D40 0.99935 0.00128 0.00000 0.00913 0.00949 1.00883 D41 2.95188 0.00079 0.00000 0.01071 0.01025 2.96213 D42 -1.18926 -0.00095 0.00000 -0.01111 -0.01116 -1.20043 D43 3.12216 0.00054 0.00000 0.00100 0.00155 3.12372 D44 -1.20849 0.00005 0.00000 0.00259 0.00232 -1.20617 D45 0.93355 -0.00169 0.00000 -0.01924 -0.01910 0.91446 D46 -1.11265 0.00048 0.00000 0.01296 0.01332 -1.09933 D47 0.83988 0.00000 0.00000 0.01455 0.01409 0.85397 D48 2.98193 -0.00174 0.00000 -0.00728 -0.00733 2.97460 D49 0.00062 0.00000 0.00000 0.00004 0.00004 0.00066 D50 2.98314 -0.00137 0.00000 -0.05598 -0.05628 2.92686 D51 -2.98308 0.00138 0.00000 0.05636 0.05665 -2.92642 D52 -0.00055 0.00000 0.00000 0.00034 0.00034 -0.00022 D53 0.00084 0.00001 0.00000 0.00034 0.00034 0.00118 D54 -2.03431 -0.00061 0.00000 -0.01685 -0.01686 -2.05117 D55 2.19569 0.00049 0.00000 -0.00458 -0.00464 2.19105 D56 -2.19440 -0.00048 0.00000 0.00526 0.00533 -2.18908 D57 2.05363 -0.00109 0.00000 -0.01193 -0.01188 2.04176 D58 0.00045 0.00001 0.00000 0.00034 0.00034 0.00078 D59 2.03591 0.00062 0.00000 0.01754 0.01754 2.05345 D60 0.00076 0.00001 0.00000 0.00034 0.00034 0.00110 D61 -2.05243 0.00110 0.00000 0.01261 0.01255 -2.03987 D62 2.11915 -0.00190 0.00000 -0.06169 -0.06167 2.05748 D63 0.18951 -0.00266 0.00000 -0.06910 -0.06902 0.12048 D64 -2.54303 -0.00514 0.00000 -0.08715 -0.08690 -2.62993 D65 -0.97795 -0.00065 0.00000 -0.04852 -0.04851 -1.02646 D66 -2.90759 -0.00141 0.00000 -0.05593 -0.05586 -2.96345 D67 0.64305 -0.00389 0.00000 -0.07398 -0.07374 0.56932 D68 -0.31550 0.00549 0.00000 0.11265 0.11305 -0.20245 D69 2.78646 0.00449 0.00000 0.10048 0.10078 2.88724 D70 0.00094 0.00001 0.00000 0.00080 0.00080 0.00174 D71 -1.82317 0.00048 0.00000 0.00091 0.00096 -1.82221 D72 1.73407 -0.00087 0.00000 -0.00558 -0.00561 1.72846 D73 1.82496 -0.00047 0.00000 0.00051 0.00047 1.82542 D74 0.00085 0.00000 0.00000 0.00062 0.00062 0.00147 D75 -2.72509 -0.00135 0.00000 -0.00586 -0.00595 -2.73104 D76 -1.73418 0.00087 0.00000 0.00642 0.00645 -1.72773 D77 2.72490 0.00134 0.00000 0.00653 0.00661 2.73151 D78 -0.00105 -0.00001 0.00000 0.00005 0.00004 -0.00101 D79 -2.12192 0.00198 0.00000 0.06232 0.06229 -2.05964 D80 0.97457 0.00073 0.00000 0.04928 0.04926 1.02384 D81 -0.19087 0.00266 0.00000 0.06806 0.06799 -0.12288 D82 2.90563 0.00141 0.00000 0.05502 0.05497 2.96060 D83 2.54353 0.00514 0.00000 0.08661 0.08634 2.62987 D84 -0.64316 0.00389 0.00000 0.07357 0.07332 -0.56984 D85 0.31599 -0.00549 0.00000 -0.11228 -0.11268 0.20331 D86 -2.78547 -0.00449 0.00000 -0.10023 -0.10053 -2.88600 Item Value Threshold Converged? Maximum Force 0.013632 0.000450 NO RMS Force 0.002808 0.000300 NO Maximum Displacement 0.179785 0.001800 NO RMS Displacement 0.044538 0.001200 NO Predicted change in Energy=-1.858886D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077460 1.373827 0.024110 2 6 0 -1.075801 -1.369889 0.021357 3 6 0 -1.950260 -0.693663 -0.779968 4 6 0 -1.951407 0.698180 -0.778317 5 1 0 -0.959706 2.435359 -0.076955 6 1 0 -0.955651 -2.430861 -0.082504 7 1 0 -2.488305 -1.220742 -1.545029 8 1 0 -2.490152 1.226206 -1.542234 9 6 0 -0.638190 0.773489 1.350408 10 1 0 0.319785 1.172090 1.646827 11 1 0 -1.354769 1.115969 2.090244 12 6 0 -0.638153 -0.771769 1.349111 13 1 0 -1.355552 -1.115481 2.087608 14 1 0 0.319541 -1.171015 1.645592 15 6 0 1.825590 1.160026 -0.309980 16 6 0 0.762754 0.691836 -1.237329 17 6 0 0.766275 -0.676536 -1.238195 18 6 0 1.829968 -1.140598 -0.310020 19 8 0 2.527126 0.011179 0.082981 20 1 0 0.391606 1.311704 -2.016794 21 1 0 0.397627 -1.297592 -2.017872 22 8 0 2.068154 2.246060 0.115892 23 8 0 2.076194 -2.225369 0.116983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.743718 0.000000 3 C 2.383870 1.365315 0.000000 4 C 1.365347 2.383920 1.391845 0.000000 5 H 1.072814 3.808287 3.356516 2.119710 0.000000 6 H 3.808130 1.072794 2.119802 3.356574 4.866225 7 H 3.344319 2.114469 1.073603 2.135034 4.225983 8 H 2.114456 3.344386 2.135048 1.073604 2.439541 9 C 1.520668 2.559677 2.900443 2.502335 2.214170 10 H 2.150861 3.324374 3.810968 3.356222 2.490857 11 H 2.100548 3.246167 3.444923 2.959589 2.567804 12 C 2.559727 1.520596 2.502140 2.900231 3.524589 13 H 3.245307 2.100565 2.958817 3.443535 4.177378 14 H 3.325212 2.150503 3.356069 3.811355 4.196375 15 C 2.930021 3.863718 4.232505 3.833843 3.072238 16 C 2.332965 3.035669 3.080460 2.752709 2.711680 17 C 3.032616 2.336761 2.754965 3.080119 3.743178 18 C 3.858383 2.933578 3.835457 4.230746 4.541373 19 O 3.854000 3.859044 4.613943 4.612056 4.249732 20 H 2.515413 3.674001 3.321983 2.720285 2.617560 21 H 3.671791 2.516877 2.722078 3.322283 4.420908 22 O 3.265594 4.792544 5.058873 4.399138 3.039895 23 O 4.786269 3.267424 4.400338 5.056706 5.565670 6 7 8 9 10 6 H 0.000000 7 H 2.439753 0.000000 8 H 4.226067 2.446951 0.000000 9 C 3.524468 3.972838 3.464404 0.000000 10 H 4.195066 4.878418 4.250739 1.079102 0.000000 11 H 4.178533 4.467698 3.807380 1.085420 1.733176 12 C 2.214252 3.464201 3.972617 1.545259 2.187434 13 H 2.568955 3.806607 4.466158 2.150879 2.869498 14 H 2.489908 4.250474 4.878860 2.187573 2.343105 15 C 4.547694 5.079675 4.488704 2.996082 2.469147 16 C 3.746702 3.784445 3.310577 2.943755 2.957232 17 C 2.716304 3.314001 3.783806 3.282676 3.455448 18 C 3.078346 4.492122 5.077751 3.537309 3.385030 19 O 4.256839 5.415034 5.412088 3.493810 2.943753 20 H 4.423050 3.863902 2.921823 3.562050 3.666984 21 H 2.619410 2.925421 3.864590 4.087493 4.419888 22 O 5.572823 5.961435 4.956576 3.319156 2.560073 23 O 3.045341 4.960465 5.959688 4.228754 4.119238 11 12 13 14 15 11 H 0.000000 12 C 2.150900 0.000000 13 H 2.231452 1.085438 0.000000 14 H 2.869028 1.079108 1.733320 0.000000 15 C 3.984683 3.543225 4.587594 3.395025 0.000000 16 C 3.966931 3.285477 4.336914 3.460908 1.486202 17 C 4.334791 2.945444 3.969356 2.959781 2.314453 18 C 4.582130 2.996727 3.987078 2.471181 2.300629 19 O 4.507636 3.497869 4.512547 2.951740 1.402291 20 H 4.467203 4.090303 5.078376 4.425172 2.234397 21 H 5.076690 3.561728 4.467859 3.666481 3.316001 22 O 4.109937 4.237007 5.187426 4.132074 1.191501 23 O 5.179750 3.316439 4.109999 2.556196 3.421403 16 17 18 19 20 16 C 0.000000 17 C 1.368378 0.000000 18 C 2.314447 1.486037 0.000000 19 O 2.306408 2.306307 1.402522 0.000000 20 H 1.062804 2.167877 3.315984 3.265097 0.000000 21 H 2.168039 1.062784 2.234504 3.265154 2.609303 22 O 2.439444 3.474192 3.421635 2.281761 2.869178 23 O 3.474100 2.439523 1.191506 2.281807 4.461134 21 22 23 21 H 0.000000 22 O 4.461063 0.000000 23 O 2.869837 4.471436 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 1.415547 -1.374050 0.114986 2 6 0 1.425811 1.369644 0.109995 3 6 0 2.295518 0.688974 -0.692739 4 6 0 2.290617 -0.702859 -0.689953 5 1 0 1.292951 -2.435141 0.015054 6 1 0 1.310042 2.431045 0.005536 7 1 0 2.834128 1.213090 -1.459436 8 1 0 2.825343 -1.233840 -1.454645 9 6 0 0.981874 -0.770736 1.441776 10 1 0 0.022844 -1.164926 1.740671 11 1 0 1.698620 -1.115732 2.180281 12 6 0 0.988553 0.774506 1.439216 13 1 0 1.709098 1.115691 2.175819 14 1 0 0.033273 1.178153 1.737519 15 6 0 -1.487290 -1.147893 -0.212760 16 6 0 -0.424516 -0.685080 -1.142875 17 6 0 -0.422090 0.683294 -1.144852 18 6 0 -1.481665 1.152728 -0.214671 19 8 0 -2.182939 0.004311 0.180835 20 1 0 -0.057821 -1.307185 -1.922665 21 1 0 -0.052498 1.302110 -1.925862 22 8 0 -1.733616 -2.232518 0.214542 23 8 0 -1.722211 2.238903 0.211996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2001068 0.8789632 0.6745664 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.1069556133 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= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000000 0.004479 -0.000290 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) = -605.598600582 A.U. after 14 cycles NFock= 14 Conv=0.54D-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 -0.010087791 -0.003997128 0.001264489 2 6 -0.010077011 0.004149254 0.001203359 3 6 0.002918105 -0.019979513 0.005307463 4 6 0.002868752 0.019915264 0.005371221 5 1 0.000927916 0.000456603 -0.000433285 6 1 0.000916027 -0.000455264 -0.000440337 7 1 0.000805910 0.000304413 -0.000702732 8 1 0.000774577 -0.000300683 -0.000676294 9 6 0.000941860 0.006798513 -0.002148946 10 1 -0.000314847 0.001012650 0.000964054 11 1 0.000428963 0.001117042 -0.000564435 12 6 0.000976164 -0.006843717 -0.002154282 13 1 0.000429519 -0.001133416 -0.000576162 14 1 -0.000322046 -0.000991596 0.000970695 15 6 -0.002966450 -0.005018925 -0.002920994 16 6 0.004783016 -0.012865375 -0.006276021 17 6 0.004647437 0.012757619 -0.006165539 18 6 -0.003002268 0.005099650 -0.002925471 19 8 -0.005532220 -0.000013562 0.012447505 20 1 0.000330172 0.002315830 0.002488287 21 1 0.000319955 -0.002317514 0.002501397 22 8 0.005107728 -0.002419209 -0.003255328 23 8 0.005126532 0.002409063 -0.003278645 ------------------------------------------------------------------- Cartesian Forces: Max 0.019979513 RMS 0.005459137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015375556 RMS 0.002342902 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 --- -0.11103 0.00217 0.00308 0.00417 0.00481 Eigenvalues --- 0.00971 0.00980 0.01038 0.01746 0.02257 Eigenvalues --- 0.02473 0.02622 0.02939 0.03192 0.03292 Eigenvalues --- 0.04179 0.04564 0.04860 0.05195 0.06939 Eigenvalues --- 0.07076 0.07355 0.07489 0.07620 0.08436 Eigenvalues --- 0.08540 0.08811 0.09230 0.10001 0.10477 Eigenvalues --- 0.11412 0.11819 0.13380 0.14496 0.15501 Eigenvalues --- 0.15583 0.15693 0.20130 0.21422 0.24705 Eigenvalues --- 0.24947 0.25788 0.26144 0.27671 0.28478 Eigenvalues --- 0.29434 0.29968 0.30103 0.32602 0.35605 Eigenvalues --- 0.35608 0.35825 0.35831 0.35885 0.35913 Eigenvalues --- 0.36021 0.36064 0.37070 0.37076 0.56751 Eigenvalues --- 0.58301 1.10341 1.109541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R20 D84 1 0.46694 0.46671 0.23362 -0.19553 0.18284 D67 D64 D83 D28 D4 1 -0.18273 -0.17118 0.17079 -0.15969 0.15939 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00388 -0.15579 0.01922 -0.11103 2 R2 -0.00001 0.00039 -0.00439 0.00217 3 R3 -0.00087 -0.00881 -0.00030 0.00308 4 R4 -0.38395 0.46671 0.00002 0.00417 5 R5 0.00375 -0.15583 0.00003 0.00481 6 R6 -0.00001 0.00047 -0.00038 0.00971 7 R7 -0.00102 -0.00910 0.00201 0.00980 8 R8 -0.38702 0.46694 0.00001 0.01038 9 R9 -0.23408 0.23362 0.00008 0.01746 10 R10 0.00000 0.00254 0.00000 0.02257 11 R11 0.00000 0.00256 0.00146 0.02473 12 R12 0.00000 0.00103 0.00000 0.02622 13 R13 0.00000 0.00049 -0.00306 0.02939 14 R14 -0.27378 0.07353 0.00004 0.03192 15 R15 0.00000 0.00046 0.00001 0.03292 16 R16 0.00000 0.00105 0.00095 0.04179 17 R17 -0.00207 0.00548 -0.00015 0.04564 18 R18 0.06977 -0.02076 -0.00001 0.04860 19 R19 0.00000 -0.01215 0.00157 0.05195 20 R20 -0.01221 -0.19553 0.00359 0.06939 21 R21 -0.00002 -0.00580 0.00006 0.07076 22 R22 -0.00196 0.00548 -0.00130 0.07355 23 R23 -0.00002 -0.00585 0.00006 0.07489 24 R24 0.06986 -0.02059 -0.00011 0.07620 25 R25 0.00000 -0.01213 0.00001 0.08436 26 A1 0.06652 -0.00049 0.00133 0.08540 27 A2 -0.14611 0.03991 0.00163 0.08811 28 A3 -0.01626 -0.03930 0.00007 0.09230 29 A4 0.06465 -0.00036 0.00201 0.10001 30 A5 0.03781 -0.02294 0.00001 0.10477 31 A6 0.01530 -0.04385 0.00180 0.11412 32 A7 0.06632 -0.00061 0.00213 0.11819 33 A8 -0.14583 0.04015 0.00001 0.13380 34 A9 -0.01500 -0.03941 -0.00003 0.14496 35 A10 0.06467 -0.00057 0.00647 0.15501 36 A11 0.03516 -0.02282 0.00009 0.15583 37 A12 0.01627 -0.04386 -0.00150 0.15693 38 A13 0.06065 0.00113 -0.00002 0.20130 39 A14 -0.01133 0.00027 -0.00607 0.21422 40 A15 -0.05260 -0.01374 -0.00509 0.24705 41 A16 0.06079 0.00106 0.00000 0.24947 42 A17 -0.01145 0.00033 0.00000 0.25788 43 A18 -0.05263 -0.01381 -0.00647 0.26144 44 A19 -0.00155 0.01266 0.00735 0.27671 45 A20 -0.00288 -0.00941 -0.00004 0.28478 46 A21 0.06000 0.00343 -0.00001 0.29434 47 A22 -0.00064 -0.01465 -0.01020 0.29968 48 A23 -0.04562 0.00752 -0.00404 0.30103 49 A24 -0.01098 -0.00211 -0.00640 0.32602 50 A25 0.05982 0.00331 0.00001 0.35605 51 A26 -0.00288 -0.00956 0.00074 0.35608 52 A27 -0.00145 0.01286 0.00000 0.35825 53 A28 -0.01090 -0.00205 -0.00037 0.35831 54 A29 -0.04559 0.00748 0.00000 0.35885 55 A30 -0.00066 -0.01458 -0.00019 0.35913 56 A31 -0.05720 0.03155 0.00000 0.36021 57 A32 -0.00106 0.01445 0.00050 0.36064 58 A33 0.05237 -0.04535 0.00000 0.37070 59 A34 0.00674 -0.04489 0.00007 0.37076 60 A35 0.03476 0.00056 -0.00793 0.56751 61 A36 0.01533 -0.07932 -0.00002 0.58301 62 A37 0.04565 0.01036 0.00001 1.10341 63 A38 -0.14324 0.00236 -0.00343 1.10954 64 A39 0.06600 0.04007 0.000001000.00000 65 A40 0.03194 0.00058 0.000001000.00000 66 A41 0.00782 -0.04457 0.000001000.00000 67 A42 0.01694 -0.07958 0.000001000.00000 68 A43 0.04549 0.01007 0.000001000.00000 69 A44 0.06591 0.03980 0.000001000.00000 70 A45 -0.14275 0.00263 0.000001000.00000 71 A46 -0.05705 0.03170 0.000001000.00000 72 A47 -0.00116 0.01446 0.000001000.00000 73 A48 0.05229 -0.04548 0.000001000.00000 74 A49 0.07589 -0.06842 0.000001000.00000 75 D1 -0.00175 -0.02715 0.000001000.00000 76 D2 0.02214 0.03992 0.000001000.00000 77 D3 -0.03388 0.09232 0.000001000.00000 78 D4 -0.01000 0.15939 0.000001000.00000 79 D5 -0.04698 0.02354 0.000001000.00000 80 D6 -0.02310 0.09061 0.000001000.00000 81 D7 0.01074 -0.06250 0.000001000.00000 82 D8 0.00765 -0.07863 0.000001000.00000 83 D9 0.02640 -0.08538 0.000001000.00000 84 D10 -0.01731 0.05173 0.000001000.00000 85 D11 -0.02041 0.03560 0.000001000.00000 86 D12 -0.00165 0.02885 0.000001000.00000 87 D13 0.05034 0.00190 0.000001000.00000 88 D14 0.04725 -0.01422 0.000001000.00000 89 D15 0.06600 -0.02098 0.000001000.00000 90 D16 0.00608 -0.00849 0.000001000.00000 91 D17 0.06743 -0.01452 0.000001000.00000 92 D18 0.14853 0.00049 0.000001000.00000 93 D19 -0.06393 0.00334 0.000001000.00000 94 D20 -0.00258 -0.00269 0.000001000.00000 95 D21 0.07852 0.01232 0.000001000.00000 96 D22 -0.14333 0.01960 0.000001000.00000 97 D23 -0.08198 0.01357 0.000001000.00000 98 D24 -0.00088 0.02858 0.000001000.00000 99 D25 0.00179 0.02670 0.000001000.00000 100 D26 -0.02207 -0.04019 0.000001000.00000 101 D27 0.03379 -0.09281 0.000001000.00000 102 D28 0.00992 -0.15969 0.000001000.00000 103 D29 0.04464 -0.02395 0.000001000.00000 104 D30 0.02078 -0.09084 0.000001000.00000 105 D31 -0.02634 0.08538 0.000001000.00000 106 D32 -0.00758 0.07853 0.000001000.00000 107 D33 -0.01065 0.06250 0.000001000.00000 108 D34 0.00164 -0.02890 0.000001000.00000 109 D35 0.02040 -0.03575 0.000001000.00000 110 D36 0.01733 -0.05178 0.000001000.00000 111 D37 -0.06347 0.02085 0.000001000.00000 112 D38 -0.04471 0.01400 0.000001000.00000 113 D39 -0.04778 -0.00202 0.000001000.00000 114 D40 -0.06702 0.01357 0.000001000.00000 115 D41 -0.00619 0.00737 0.000001000.00000 116 D42 -0.14794 -0.00121 0.000001000.00000 117 D43 0.00266 0.00157 0.000001000.00000 118 D44 0.06350 -0.00463 0.000001000.00000 119 D45 -0.07826 -0.01320 0.000001000.00000 120 D46 0.08170 -0.01489 0.000001000.00000 121 D47 0.14254 -0.02109 0.000001000.00000 122 D48 0.00079 -0.02966 0.000001000.00000 123 D49 0.00009 0.00047 0.000001000.00000 124 D50 -0.01865 -0.06464 0.000001000.00000 125 D51 0.01882 0.06542 0.000001000.00000 126 D52 0.00008 0.00031 0.000001000.00000 127 D53 -0.00004 0.00012 0.000001000.00000 128 D54 -0.02518 0.01136 0.000001000.00000 129 D55 0.00859 0.02612 0.000001000.00000 130 D56 -0.00864 -0.02575 0.000001000.00000 131 D57 -0.03379 -0.01451 0.000001000.00000 132 D58 -0.00001 0.00025 0.000001000.00000 133 D59 0.02516 -0.01090 0.000001000.00000 134 D60 0.00001 0.00034 0.000001000.00000 135 D61 0.03379 0.01510 0.000001000.00000 136 D62 -0.08438 -0.04991 0.000001000.00000 137 D63 -0.13735 -0.03512 0.000001000.00000 138 D64 -0.08374 -0.17118 0.000001000.00000 139 D65 0.03195 -0.06147 0.000001000.00000 140 D66 -0.02102 -0.04667 0.000001000.00000 141 D67 0.03259 -0.18273 0.000001000.00000 142 D68 0.22292 0.06957 0.000001000.00000 143 D69 0.11640 0.08215 0.000001000.00000 144 D70 0.00006 0.00046 0.000001000.00000 145 D71 -0.04057 0.04642 0.000001000.00000 146 D72 0.07493 -0.08587 0.000001000.00000 147 D73 0.04073 -0.04575 0.000001000.00000 148 D74 0.00010 0.00021 0.000001000.00000 149 D75 0.11560 -0.13208 0.000001000.00000 150 D76 -0.07514 0.08630 0.000001000.00000 151 D77 -0.11577 0.13227 0.000001000.00000 152 D78 -0.00027 -0.00003 0.000001000.00000 153 D79 0.08699 0.04942 0.000001000.00000 154 D80 -0.02924 0.06147 0.000001000.00000 155 D81 0.13730 0.03469 0.000001000.00000 156 D82 0.02107 0.04674 0.000001000.00000 157 D83 0.08356 0.17079 0.000001000.00000 158 D84 -0.03267 0.18284 0.000001000.00000 159 D85 -0.22291 -0.06945 0.000001000.00000 160 D86 -0.11653 -0.08249 0.000001000.00000 RFO step: Lambda0=3.233748005D-03 Lambda=-5.19693877D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.753 Iteration 1 RMS(Cart)= 0.03704882 RMS(Int)= 0.00101842 Iteration 2 RMS(Cart)= 0.00124814 RMS(Int)= 0.00041465 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00041464 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58013 -0.00718 0.00000 0.02462 0.02486 2.60499 R2 2.02732 0.00059 0.00000 0.00197 0.00197 2.02929 R3 2.87365 -0.00184 0.00000 -0.00803 -0.00815 2.86550 R4 4.40867 0.00617 0.00000 -0.19370 -0.19376 4.21491 R5 2.58007 -0.00723 0.00000 0.02436 0.02461 2.60468 R6 2.02729 0.00060 0.00000 0.00195 0.00195 2.02924 R7 2.87351 -0.00185 0.00000 -0.00809 -0.00822 2.86529 R8 4.41584 0.00608 0.00000 -0.19548 -0.19553 4.22031 R9 2.63021 0.01538 0.00000 -0.00656 -0.00605 2.62416 R10 2.02881 -0.00005 0.00000 -0.00073 -0.00073 2.02808 R11 2.02882 -0.00006 0.00000 -0.00074 -0.00074 2.02807 R12 2.03921 0.00036 0.00000 0.00127 0.00127 2.04048 R13 2.05115 -0.00032 0.00000 -0.00111 -0.00111 2.05003 R14 2.92012 0.00737 0.00000 0.05743 0.05710 2.97722 R15 2.05118 -0.00032 0.00000 -0.00111 -0.00111 2.05007 R16 2.03922 0.00035 0.00000 0.00123 0.00123 2.04045 R17 2.80852 -0.00076 0.00000 -0.00785 -0.00784 2.80067 R18 2.64995 -0.00489 0.00000 -0.01057 -0.01060 2.63934 R19 2.25161 -0.00233 0.00000 0.00184 0.00184 2.25345 R20 2.58586 -0.00934 0.00000 0.02906 0.02892 2.61478 R21 2.00841 -0.00059 0.00000 -0.00130 -0.00130 2.00711 R22 2.80820 -0.00078 0.00000 -0.00791 -0.00789 2.80031 R23 2.00837 -0.00059 0.00000 -0.00128 -0.00128 2.00709 R24 2.65038 -0.00489 0.00000 -0.01061 -0.01063 2.63975 R25 2.25162 -0.00231 0.00000 0.00186 0.00186 2.25348 A1 2.09965 -0.00013 0.00000 -0.00300 -0.00274 2.09691 A2 2.09686 0.00097 0.00000 -0.00188 -0.00259 2.09427 A3 1.61327 0.00003 0.00000 0.02042 0.02031 1.63358 A4 2.02761 -0.00065 0.00000 -0.00384 -0.00377 2.02385 A5 1.72312 0.00046 0.00000 -0.02336 -0.02348 1.69965 A6 1.69948 -0.00098 0.00000 0.02664 0.02692 1.72640 A7 2.09988 -0.00014 0.00000 -0.00302 -0.00274 2.09713 A8 2.09671 0.00099 0.00000 -0.00184 -0.00257 2.09414 A9 1.61239 0.00005 0.00000 0.02126 0.02115 1.63354 A10 2.02786 -0.00066 0.00000 -0.00370 -0.00360 2.02426 A11 1.72437 0.00044 0.00000 -0.02504 -0.02517 1.69921 A12 1.69820 -0.00096 0.00000 0.02709 0.02737 1.72557 A13 2.08877 -0.00083 0.00000 -0.01061 -0.01115 2.07762 A14 2.08986 0.00052 0.00000 -0.00537 -0.00607 2.08379 A15 2.08447 0.00010 0.00000 0.00348 0.00273 2.08720 A16 2.08866 -0.00082 0.00000 -0.01047 -0.01103 2.07763 A17 2.08979 0.00052 0.00000 -0.00547 -0.00616 2.08363 A18 2.08449 0.00009 0.00000 0.00339 0.00266 2.08714 A19 1.92858 0.00025 0.00000 -0.00247 -0.00236 1.92622 A20 1.85378 -0.00078 0.00000 -0.00105 -0.00087 1.85290 A21 1.97584 -0.00026 0.00000 -0.01522 -0.01558 1.96027 A22 1.85699 -0.00056 0.00000 0.00174 0.00162 1.85861 A23 1.94937 -0.00002 0.00000 0.00551 0.00562 1.95498 A24 1.89243 0.00133 0.00000 0.01264 0.01260 1.90503 A25 1.97585 -0.00026 0.00000 -0.01531 -0.01568 1.96018 A26 1.85386 -0.00078 0.00000 -0.00106 -0.00088 1.85299 A27 1.92816 0.00026 0.00000 -0.00238 -0.00226 1.92590 A28 1.89238 0.00133 0.00000 0.01269 0.01265 1.90503 A29 1.94956 -0.00003 0.00000 0.00552 0.00563 1.95519 A30 1.85718 -0.00056 0.00000 0.00168 0.00156 1.85874 A31 1.84890 0.00315 0.00000 0.01120 0.00939 1.85829 A32 2.28597 0.00182 0.00000 -0.00285 -0.00196 2.28401 A33 2.14688 -0.00497 0.00000 -0.00832 -0.00740 2.13948 A34 1.70582 -0.00079 0.00000 -0.00619 -0.00587 1.69995 A35 1.86994 0.00122 0.00000 0.00694 0.00698 1.87692 A36 1.52138 -0.00023 0.00000 0.02305 0.02280 1.54418 A37 1.88975 -0.00075 0.00000 -0.00407 -0.00484 1.88491 A38 2.12190 -0.00042 0.00000 -0.01188 -0.01151 2.11039 A39 2.19404 0.00108 0.00000 0.00464 0.00459 2.19863 A40 1.86957 0.00122 0.00000 0.00634 0.00638 1.87595 A41 1.70614 -0.00076 0.00000 -0.00535 -0.00501 1.70113 A42 1.51938 -0.00024 0.00000 0.02284 0.02258 1.54195 A43 1.88991 -0.00078 0.00000 -0.00414 -0.00492 1.88499 A44 2.19437 0.00108 0.00000 0.00475 0.00472 2.19908 A45 2.12236 -0.00041 0.00000 -0.01182 -0.01145 2.11090 A46 1.84873 0.00318 0.00000 0.01131 0.00952 1.85824 A47 2.28639 0.00181 0.00000 -0.00296 -0.00208 2.28431 A48 2.14661 -0.00498 0.00000 -0.00831 -0.00740 2.13921 A49 1.92367 -0.00388 0.00000 0.01294 0.01025 1.93392 D1 2.97282 -0.00073 0.00000 -0.03408 -0.03393 2.93888 D2 0.04727 0.00034 0.00000 0.03148 0.03135 0.07862 D3 -0.54497 -0.00028 0.00000 -0.06160 -0.06149 -0.60646 D4 2.81266 0.00078 0.00000 0.00397 0.00380 2.81646 D5 1.19990 -0.00126 0.00000 -0.01863 -0.01829 1.18162 D6 -1.72565 -0.00020 0.00000 0.04693 0.04700 -1.67865 D7 2.71259 0.00043 0.00000 0.04971 0.04968 2.76227 D8 -1.56351 -0.00052 0.00000 0.04996 0.04994 -1.51357 D9 0.51122 0.00046 0.00000 0.05615 0.05599 0.56720 D10 -0.79024 0.00095 0.00000 0.02345 0.02343 -0.76681 D11 1.21684 -0.00001 0.00000 0.02370 0.02370 1.24054 D12 -2.99162 0.00097 0.00000 0.02988 0.02974 -2.96188 D13 1.01683 0.00079 0.00000 0.01010 0.01003 1.02685 D14 3.02391 -0.00016 0.00000 0.01035 0.01029 3.03421 D15 -1.18455 0.00082 0.00000 0.01653 0.01634 -1.16821 D16 -2.96519 0.00022 0.00000 0.00254 0.00293 -2.96227 D17 -1.01209 -0.00057 0.00000 -0.00237 -0.00272 -1.01481 D18 1.19757 0.00070 0.00000 0.01172 0.01174 1.20931 D19 1.20334 0.00029 0.00000 0.00475 0.00517 1.20851 D20 -3.12674 -0.00051 0.00000 -0.00017 -0.00048 -3.12722 D21 -0.91708 0.00076 0.00000 0.01393 0.01398 -0.90310 D22 -0.85657 0.00109 0.00000 0.00760 0.00828 -0.84829 D23 1.09653 0.00030 0.00000 0.00268 0.00263 1.09917 D24 -2.97699 0.00156 0.00000 0.01678 0.01710 -2.95989 D25 -2.97207 0.00071 0.00000 0.03451 0.03436 -2.93771 D26 -0.04566 -0.00035 0.00000 -0.03109 -0.03096 -0.07662 D27 0.54464 0.00028 0.00000 0.06158 0.06147 0.60611 D28 -2.81213 -0.00078 0.00000 -0.00402 -0.00385 -2.81598 D29 -1.19820 0.00123 0.00000 0.01760 0.01725 -1.18094 D30 1.72821 0.00016 0.00000 -0.04800 -0.04807 1.68015 D31 -0.51280 -0.00047 0.00000 -0.05748 -0.05733 -0.57013 D32 1.56192 0.00052 0.00000 -0.05130 -0.05128 1.51064 D33 -2.71411 -0.00044 0.00000 -0.05107 -0.05104 -2.76515 D34 2.98900 -0.00097 0.00000 -0.03161 -0.03148 2.95752 D35 -1.21946 0.00001 0.00000 -0.02543 -0.02543 -1.24489 D36 0.78770 -0.00094 0.00000 -0.02521 -0.02519 0.76250 D37 1.18112 -0.00079 0.00000 -0.01663 -0.01643 1.16469 D38 -3.02734 0.00019 0.00000 -0.01044 -0.01038 -3.03772 D39 -1.02018 -0.00076 0.00000 -0.01022 -0.01015 -1.03033 D40 1.00883 0.00058 0.00000 0.00078 0.00115 1.00999 D41 2.96213 -0.00023 0.00000 -0.00404 -0.00441 2.95773 D42 -1.20043 -0.00069 0.00000 -0.01317 -0.01316 -1.21359 D43 3.12372 0.00050 0.00000 -0.00148 -0.00116 3.12255 D44 -1.20617 -0.00030 0.00000 -0.00631 -0.00672 -1.21290 D45 0.91446 -0.00076 0.00000 -0.01544 -0.01548 0.89898 D46 -1.09933 -0.00032 0.00000 -0.00442 -0.00438 -1.10371 D47 0.85397 -0.00113 0.00000 -0.00925 -0.00994 0.84403 D48 2.97460 -0.00159 0.00000 -0.01838 -0.01870 2.95590 D49 0.00066 0.00001 0.00000 0.00038 0.00038 0.00104 D50 2.92686 -0.00100 0.00000 -0.06608 -0.06614 2.86073 D51 -2.92642 0.00102 0.00000 0.06687 0.06693 -2.85950 D52 -0.00022 0.00001 0.00000 0.00041 0.00041 0.00019 D53 0.00118 0.00000 0.00000 0.00086 0.00086 0.00205 D54 -2.05117 0.00025 0.00000 0.00302 0.00316 -2.04800 D55 2.19105 0.00013 0.00000 -0.01003 -0.01001 2.18103 D56 -2.18908 -0.00012 0.00000 0.01181 0.01180 -2.17728 D57 2.04176 0.00013 0.00000 0.01397 0.01410 2.05586 D58 0.00078 0.00001 0.00000 0.00092 0.00092 0.00171 D59 2.05345 -0.00024 0.00000 -0.00126 -0.00141 2.05204 D60 0.00110 0.00000 0.00000 0.00089 0.00089 0.00199 D61 -2.03987 -0.00012 0.00000 -0.01215 -0.01228 -2.05216 D62 2.05748 -0.00131 0.00000 -0.06592 -0.06570 1.99177 D63 0.12048 -0.00210 0.00000 -0.06985 -0.06962 0.05086 D64 -2.62993 -0.00213 0.00000 -0.04426 -0.04417 -2.67410 D65 -1.02646 -0.00122 0.00000 -0.06643 -0.06627 -1.09274 D66 -2.96345 -0.00202 0.00000 -0.07036 -0.07019 -3.03365 D67 0.56932 -0.00205 0.00000 -0.04478 -0.04474 0.52457 D68 -0.20245 0.00407 0.00000 0.11492 0.11523 -0.08722 D69 2.88724 0.00425 0.00000 0.11554 0.11590 3.00314 D70 0.00174 0.00001 0.00000 0.00102 0.00104 0.00278 D71 -1.82221 0.00067 0.00000 0.00606 0.00602 -1.81619 D72 1.72846 0.00110 0.00000 0.03771 0.03777 1.76623 D73 1.82542 -0.00068 0.00000 -0.00469 -0.00463 1.82079 D74 0.00147 -0.00002 0.00000 0.00035 0.00035 0.00182 D75 -2.73104 0.00042 0.00000 0.03201 0.03210 -2.69894 D76 -1.72773 -0.00110 0.00000 -0.03641 -0.03645 -1.76417 D77 2.73151 -0.00044 0.00000 -0.03137 -0.03146 2.70004 D78 -0.00101 0.00000 0.00000 0.00028 0.00028 -0.00073 D79 -2.05964 0.00132 0.00000 0.06566 0.06544 -1.99420 D80 1.02384 0.00124 0.00000 0.06623 0.06606 1.08990 D81 -0.12288 0.00213 0.00000 0.06925 0.06903 -0.05385 D82 2.96060 0.00205 0.00000 0.06982 0.06965 3.03025 D83 2.62987 0.00213 0.00000 0.04371 0.04363 2.67350 D84 -0.56984 0.00205 0.00000 0.04428 0.04425 -0.52559 D85 0.20331 -0.00408 0.00000 -0.11469 -0.11500 0.08831 D86 -2.88600 -0.00426 0.00000 -0.11535 -0.11571 -3.00170 Item Value Threshold Converged? Maximum Force 0.015376 0.000450 NO RMS Force 0.002343 0.000300 NO Maximum Displacement 0.199050 0.001800 NO RMS Displacement 0.036873 0.001200 NO Predicted change in Energy=-1.482696D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033226 1.365698 0.010287 2 6 0 -1.031544 -1.361125 0.006713 3 6 0 -1.948767 -0.691681 -0.774546 4 6 0 -1.950089 0.696961 -0.772287 5 1 0 -0.890214 2.423065 -0.110906 6 1 0 -0.885449 -2.417592 -0.118330 7 1 0 -2.462204 -1.220806 -1.554417 8 1 0 -2.464701 1.227587 -1.550356 9 6 0 -0.614767 0.788417 1.348560 10 1 0 0.340118 1.192442 1.650010 11 1 0 -1.341524 1.143842 2.071303 12 6 0 -0.615388 -0.787058 1.346961 13 1 0 -1.343877 -1.143384 2.067544 14 1 0 0.338569 -1.192647 1.649188 15 6 0 1.775278 1.159604 -0.294072 16 6 0 0.708150 0.698835 -1.213532 17 6 0 0.712133 -0.684840 -1.213872 18 6 0 1.780056 -1.139963 -0.292830 19 8 0 2.421793 0.011538 0.169265 20 1 0 0.358295 1.321903 -1.999332 21 1 0 0.365419 -1.309908 -1.999458 22 8 0 2.061238 2.254107 0.083134 23 8 0 2.069916 -2.232586 0.086887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.726826 0.000000 3 C 2.384740 1.378339 0.000000 4 C 1.378503 2.384593 1.388645 0.000000 5 H 1.073855 3.788654 3.355979 2.130773 0.000000 6 H 3.788358 1.073825 2.130735 3.355825 4.840665 7 H 3.343693 2.122169 1.073215 2.133500 4.222875 8 H 2.122216 3.343625 2.133461 1.073210 2.445443 9 C 1.516356 2.568032 2.911670 2.507876 2.208616 10 H 2.145876 3.332055 3.829802 3.370175 2.475677 11 H 2.095723 3.260902 3.440457 2.942118 2.569461 12 C 2.568198 1.516247 2.507546 2.911177 3.536353 13 H 3.259494 2.095707 2.940647 3.437878 4.203690 14 H 3.333608 2.145535 3.370068 3.830420 4.204903 15 C 2.832455 3.784547 4.186481 3.784322 2.955458 16 C 2.230432 2.959556 3.030751 2.694613 2.596829 17 C 2.957963 2.233293 2.696932 3.031798 3.666486 18 C 3.779520 2.836148 3.786440 4.185470 4.456300 19 O 3.714320 3.719700 4.526267 4.524343 4.106500 20 H 2.444753 3.626915 3.298053 2.687904 2.517436 21 H 3.626865 2.445169 2.690366 3.300766 4.367875 22 O 3.220292 4.758261 5.049101 4.387163 2.962645 23 O 4.752157 3.222565 4.389335 5.047858 5.520559 6 7 8 9 10 6 H 0.000000 7 H 2.445567 0.000000 8 H 4.222802 2.448398 0.000000 9 C 3.536033 3.984630 3.466819 0.000000 10 H 4.202545 4.893376 4.255654 1.079775 0.000000 11 H 4.205509 4.471391 3.792750 1.084832 1.734292 12 C 2.208767 3.466535 3.984118 1.575476 2.218840 13 H 2.571344 3.791471 4.468439 2.186411 2.909683 14 H 2.474436 4.255374 4.894173 2.218973 2.385089 15 C 4.461690 5.021063 4.422701 2.923754 2.416655 16 C 3.667580 3.721877 3.234194 2.884866 2.928988 17 C 2.599021 3.237228 3.723288 3.239940 3.444474 18 C 2.961031 4.426613 5.020421 3.485397 3.359786 19 O 4.113543 5.323831 5.321061 3.348877 2.814340 20 H 4.366794 3.823419 2.860031 3.527016 3.651683 21 H 2.516004 2.863817 3.827552 4.070990 4.425044 22 O 5.527054 5.934486 4.919975 3.303113 2.558220 23 O 2.968252 4.925209 5.934316 4.233887 4.143232 11 12 13 14 15 11 H 0.000000 12 C 2.186394 0.000000 13 H 2.287230 1.084852 0.000000 14 H 2.908620 1.079758 1.734379 0.000000 15 C 3.912762 3.492530 4.539836 3.372459 0.000000 16 C 3.897350 3.242801 4.286029 3.451009 1.482051 17 C 4.284152 2.886282 3.899376 2.931643 2.319112 18 C 4.533118 2.924313 3.915397 2.419111 2.299572 19 O 4.366053 3.353982 4.372366 2.824900 1.396681 20 H 4.414879 4.073506 5.051189 4.431145 2.223082 21 H 5.050311 3.526170 4.414740 3.650629 3.315800 22 O 4.094422 4.243851 5.203425 4.159354 1.192474 23 O 5.193852 3.299726 4.094306 2.553394 3.426207 16 17 18 19 20 16 C 0.000000 17 C 1.383681 0.000000 18 C 2.319020 1.481862 0.000000 19 O 2.306746 2.306718 1.396895 0.000000 20 H 1.062118 2.183843 3.315772 3.267704 0.000000 21 H 2.184078 1.062105 2.223209 3.267760 2.631821 22 O 2.435377 3.484210 3.426387 2.273001 2.847048 23 O 3.484068 2.435378 1.192488 2.273037 4.462774 21 22 23 21 H 0.000000 22 O 4.462644 0.000000 23 O 2.847715 4.486703 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 1.356691 -1.365741 0.119577 2 6 0 1.367352 1.361055 0.112561 3 6 0 2.292669 0.686471 -0.654605 4 6 0 2.287700 -0.702159 -0.650586 5 1 0 1.210670 -2.422614 -0.002331 6 1 0 1.227830 2.418001 -0.015891 7 1 0 2.819627 1.212258 -1.427685 8 1 0 2.811030 -1.236114 -1.420519 9 6 0 0.921671 -0.784824 1.450978 10 1 0 -0.039255 -1.184161 1.739190 11 1 0 1.636368 -1.142555 2.184529 12 6 0 0.929415 0.790629 1.447413 13 1 0 1.649083 1.144631 2.177937 14 1 0 -0.026944 1.200893 1.735401 15 6 0 -1.446196 -1.147444 -0.225342 16 6 0 -0.363913 -0.692682 -1.129959 17 6 0 -0.361654 0.690995 -1.132090 18 6 0 -1.440627 1.152121 -0.227051 19 8 0 -2.094115 0.004122 0.227223 20 1 0 -0.005625 -1.318350 -1.909872 21 1 0 -0.000885 1.313465 -1.913399 22 8 0 -1.742472 -2.240154 0.149090 23 8 0 -1.730980 2.246534 0.147094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2014835 0.9089627 0.6889236 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 824.7597917230 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000163 0.008240 0.000040 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) = -605.600313163 A.U. after 14 cycles NFock= 14 Conv=0.80D-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 0.002291847 -0.004371557 -0.004331354 2 6 0.002373013 0.004414624 -0.004327863 3 6 0.001636924 -0.004245344 0.001996898 4 6 0.001656385 0.004229177 0.002038602 5 1 -0.000821822 0.000098050 0.000445309 6 1 -0.000870914 -0.000120276 0.000479637 7 1 -0.001723488 0.000333737 0.000730461 8 1 -0.001742953 -0.000326766 0.000744211 9 6 -0.000576398 -0.005540714 -0.000252480 10 1 -0.000900569 -0.000928600 0.001483097 11 1 0.000037035 -0.001826593 0.000731766 12 6 -0.000552361 0.005513470 -0.000244502 13 1 0.000031595 0.001813350 0.000723264 14 1 -0.000881719 0.000932237 0.001473308 15 6 -0.000664838 -0.001763610 -0.003585062 16 6 -0.004468415 -0.005187373 0.001857329 17 6 -0.004654573 0.005146385 0.001953790 18 6 -0.000711985 0.001825576 -0.003536301 19 8 -0.002958311 -0.000010838 0.008696905 20 1 0.003374394 0.001227032 -0.001280015 21 1 0.003370548 -0.001198431 -0.001271910 22 8 0.003364694 -0.002046496 -0.002246434 23 8 0.003391908 0.002032961 -0.002278659 ------------------------------------------------------------------- Cartesian Forces: Max 0.008696905 RMS 0.002725740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008868501 RMS 0.001407371 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 --- -0.11643 -0.00322 0.00311 0.00440 0.00497 Eigenvalues --- 0.00997 0.01001 0.01055 0.01789 0.02283 Eigenvalues --- 0.02458 0.02660 0.03010 0.03231 0.03368 Eigenvalues --- 0.04150 0.04756 0.04874 0.05197 0.06872 Eigenvalues --- 0.07019 0.07294 0.07422 0.07561 0.08291 Eigenvalues --- 0.08477 0.08917 0.09054 0.09909 0.10509 Eigenvalues --- 0.11285 0.11743 0.13230 0.14105 0.15370 Eigenvalues --- 0.15462 0.15903 0.19986 0.21520 0.24746 Eigenvalues --- 0.24949 0.25782 0.26246 0.27640 0.28407 Eigenvalues --- 0.29497 0.29937 0.30163 0.32633 0.35605 Eigenvalues --- 0.35611 0.35825 0.35831 0.35885 0.35915 Eigenvalues --- 0.36021 0.36064 0.37070 0.37076 0.56706 Eigenvalues --- 0.58499 1.10341 1.109481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R20 D84 1 0.47946 0.47904 0.23824 -0.19250 0.17007 D67 D64 D83 D28 D4 1 -0.16998 -0.16150 0.16121 -0.15966 0.15942 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01530 -0.15422 0.00003 -0.11643 2 R2 0.00053 0.00074 -0.00762 -0.00322 3 R3 0.00191 -0.01101 -0.00006 0.00311 4 R4 -0.41294 0.47904 0.00001 0.00440 5 R5 0.01524 -0.15433 0.00002 0.00497 6 R6 0.00053 0.00080 -0.00048 0.00997 7 R7 0.00174 -0.01121 0.00099 0.01001 8 R8 -0.41600 0.47946 0.00001 0.01055 9 R9 -0.22245 0.23824 0.00000 0.01789 10 R10 -0.00017 0.00230 0.00000 0.02283 11 R11 -0.00017 0.00232 0.00106 0.02458 12 R12 0.00031 0.00205 0.00002 0.02660 13 R13 -0.00031 0.00057 -0.00074 0.03010 14 R14 -0.25429 0.09409 0.00001 0.03231 15 R15 -0.00031 0.00054 0.00001 0.03368 16 R16 0.00031 0.00206 -0.00013 0.04150 17 R17 0.00057 0.00664 -0.00136 0.04756 18 R18 0.06454 -0.01980 -0.00001 0.04874 19 R19 -0.00028 -0.01181 0.00168 0.05197 20 R20 0.00361 -0.19250 0.00529 0.06872 21 R21 0.00169 -0.00654 0.00012 0.07019 22 R22 0.00072 0.00662 -0.00172 0.07294 23 R23 0.00169 -0.00658 -0.00008 0.07422 24 R24 0.06460 -0.01962 0.00012 0.07561 25 R25 -0.00028 -0.01181 -0.00003 0.08291 26 A1 0.05836 0.00057 -0.00210 0.08477 27 A2 -0.14094 0.04439 0.00442 0.08917 28 A3 -0.00358 -0.04450 0.00027 0.09054 29 A4 0.05722 -0.00049 -0.00191 0.09909 30 A5 0.04516 -0.01896 0.00008 0.10509 31 A6 0.02330 -0.04990 -0.00109 0.11285 32 A7 0.05817 0.00042 -0.00268 0.11743 33 A8 -0.14070 0.04465 0.00007 0.13230 34 A9 -0.00235 -0.04472 -0.00004 0.14105 35 A10 0.05731 -0.00076 0.00002 0.15370 36 A11 0.04275 -0.01875 0.00121 0.15462 37 A12 0.02427 -0.04989 -0.00685 0.15903 38 A13 0.05044 0.00528 0.00001 0.19986 39 A14 -0.00810 -0.00466 -0.00054 0.21520 40 A15 -0.04283 -0.01482 -0.00011 0.24746 41 A16 0.05053 0.00523 0.00000 0.24949 42 A17 -0.00819 -0.00460 0.00003 0.25782 43 A18 -0.04282 -0.01492 0.00088 0.26246 44 A19 -0.00153 0.00852 0.00285 0.27640 45 A20 -0.00084 -0.01253 -0.00002 0.28407 46 A21 0.05202 0.00507 -0.00001 0.29497 47 A22 0.00040 -0.01458 -0.00683 0.29937 48 A23 -0.04277 0.00974 -0.00237 0.30163 49 A24 -0.00788 0.00132 -0.00656 0.32633 50 A25 0.05181 0.00503 -0.00001 0.35605 51 A26 -0.00079 -0.01267 -0.00089 0.35611 52 A27 -0.00143 0.00870 0.00000 0.35825 53 A28 -0.00781 0.00134 -0.00025 0.35831 54 A29 -0.04271 0.00967 0.00000 0.35885 55 A30 0.00037 -0.01453 0.00129 0.35915 56 A31 -0.05710 0.02596 0.00000 0.36021 57 A32 0.00088 0.01502 -0.00003 0.36064 58 A33 0.05104 -0.04051 0.00001 0.37070 59 A34 0.01901 -0.04433 0.00023 0.37076 60 A35 0.03461 0.00210 -0.00454 0.56706 61 A36 0.02786 -0.08435 0.00000 0.58499 62 A37 0.03672 0.01024 0.00001 1.10341 63 A38 -0.13403 0.00816 -0.00286 1.10948 64 A39 0.05291 0.03965 0.000001000.00000 65 A40 0.03206 0.00200 0.000001000.00000 66 A41 0.02002 -0.04411 0.000001000.00000 67 A42 0.02947 -0.08446 0.000001000.00000 68 A43 0.03653 0.01003 0.000001000.00000 69 A44 0.05294 0.03935 0.000001000.00000 70 A45 -0.13361 0.00840 0.000001000.00000 71 A46 -0.05694 0.02607 0.000001000.00000 72 A47 0.00076 0.01505 0.000001000.00000 73 A48 0.05096 -0.04062 0.000001000.00000 74 A49 0.06192 -0.06802 0.000001000.00000 75 D1 0.00725 -0.02513 0.000001000.00000 76 D2 0.01609 0.03372 0.000001000.00000 77 D3 -0.05160 0.10057 0.000001000.00000 78 D4 -0.04276 0.15942 0.000001000.00000 79 D5 -0.05353 0.02377 0.000001000.00000 80 D6 -0.04469 0.08261 0.000001000.00000 81 D7 0.02497 -0.07012 0.000001000.00000 82 D8 0.02423 -0.08988 0.000001000.00000 83 D9 0.04332 -0.09335 0.000001000.00000 84 D10 -0.02878 0.05019 0.000001000.00000 85 D11 -0.02952 0.03043 0.000001000.00000 86 D12 -0.01043 0.02696 0.000001000.00000 87 D13 0.05090 0.00167 0.000001000.00000 88 D14 0.05016 -0.01809 0.000001000.00000 89 D15 0.06924 -0.02156 0.000001000.00000 90 D16 0.00651 -0.00676 0.000001000.00000 91 D17 0.06283 -0.01247 0.000001000.00000 92 D18 0.13714 -0.00149 0.000001000.00000 93 D19 -0.05915 0.00394 0.000001000.00000 94 D20 -0.00283 -0.00177 0.000001000.00000 95 D21 0.07148 0.00921 0.000001000.00000 96 D22 -0.13499 0.02056 0.000001000.00000 97 D23 -0.07867 0.01485 0.000001000.00000 98 D24 -0.00435 0.02583 0.000001000.00000 99 D25 -0.00725 0.02471 0.000001000.00000 100 D26 -0.01612 -0.03394 0.000001000.00000 101 D27 0.05149 -0.10101 0.000001000.00000 102 D28 0.04262 -0.15966 0.000001000.00000 103 D29 0.05140 -0.02412 0.000001000.00000 104 D30 0.04253 -0.08277 0.000001000.00000 105 D31 -0.04310 0.09352 0.000001000.00000 106 D32 -0.02401 0.08996 0.000001000.00000 107 D33 -0.02472 0.07028 0.000001000.00000 108 D34 0.01064 -0.02684 0.000001000.00000 109 D35 0.02972 -0.03039 0.000001000.00000 110 D36 0.02901 -0.05008 0.000001000.00000 111 D37 -0.06674 0.02152 0.000001000.00000 112 D38 -0.04766 0.01796 0.000001000.00000 113 D39 -0.04837 -0.00172 0.000001000.00000 114 D40 -0.06218 0.01172 0.000001000.00000 115 D41 -0.00633 0.00587 0.000001000.00000 116 D42 -0.13632 0.00091 0.000001000.00000 117 D43 0.00315 0.00089 0.000001000.00000 118 D44 0.05900 -0.00496 0.000001000.00000 119 D45 -0.07100 -0.00992 0.000001000.00000 120 D46 0.07861 -0.01588 0.000001000.00000 121 D47 0.13446 -0.02173 0.000001000.00000 122 D48 0.00447 -0.02669 0.000001000.00000 123 D49 0.00003 0.00041 0.000001000.00000 124 D50 -0.00312 -0.05686 0.000001000.00000 125 D51 0.00321 0.05751 0.000001000.00000 126 D52 0.00006 0.00024 0.000001000.00000 127 D53 -0.00010 0.00001 0.000001000.00000 128 D54 -0.02542 0.01180 0.000001000.00000 129 D55 0.00494 0.02307 0.000001000.00000 130 D56 -0.00513 -0.02290 0.000001000.00000 131 D57 -0.03045 -0.01111 0.000001000.00000 132 D58 -0.00009 0.00016 0.000001000.00000 133 D59 0.02524 -0.01160 0.000001000.00000 134 D60 -0.00007 0.00019 0.000001000.00000 135 D61 0.03028 0.01145 0.000001000.00000 136 D62 -0.07170 -0.03673 0.000001000.00000 137 D63 -0.12657 -0.02404 0.000001000.00000 138 D64 -0.04858 -0.16150 0.000001000.00000 139 D65 0.03241 -0.04521 0.000001000.00000 140 D66 -0.02245 -0.03253 0.000001000.00000 141 D67 0.05554 -0.16998 0.000001000.00000 142 D68 0.20969 0.04471 0.000001000.00000 143 D69 0.11464 0.05432 0.000001000.00000 144 D70 -0.00002 0.00030 0.000001000.00000 145 D71 -0.05077 0.04512 0.000001000.00000 146 D72 0.08907 -0.09137 0.000001000.00000 147 D73 0.05077 -0.04465 0.000001000.00000 148 D74 0.00001 0.00018 0.000001000.00000 149 D75 0.13985 -0.13631 0.000001000.00000 150 D76 -0.08929 0.09152 0.000001000.00000 151 D77 -0.14004 0.13634 0.000001000.00000 152 D78 -0.00020 -0.00015 0.000001000.00000 153 D79 0.07420 0.03643 0.000001000.00000 154 D80 -0.02983 0.04529 0.000001000.00000 155 D81 0.12669 0.02366 0.000001000.00000 156 D82 0.02267 0.03252 0.000001000.00000 157 D83 0.04850 0.16121 0.000001000.00000 158 D84 -0.05552 0.17007 0.000001000.00000 159 D85 -0.20976 -0.04464 0.000001000.00000 160 D86 -0.11482 -0.05460 0.000001000.00000 RFO step: Lambda0=8.733367723D-09 Lambda=-1.00656446D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.901 Iteration 1 RMS(Cart)= 0.05338426 RMS(Int)= 0.00890573 Iteration 2 RMS(Cart)= 0.00909837 RMS(Int)= 0.00169150 Iteration 3 RMS(Cart)= 0.00014686 RMS(Int)= 0.00168675 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00168675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60499 -0.00305 0.00000 0.00082 0.00154 2.60653 R2 2.02929 -0.00006 0.00000 -0.00116 -0.00116 2.02814 R3 2.86550 0.00113 0.00000 0.00306 0.00296 2.86845 R4 4.21491 0.00035 0.00000 -0.15677 -0.15716 4.05775 R5 2.60468 -0.00303 0.00000 0.00085 0.00159 2.60627 R6 2.02924 -0.00006 0.00000 -0.00111 -0.00111 2.02812 R7 2.86529 0.00110 0.00000 0.00259 0.00248 2.86777 R8 4.22031 0.00030 0.00000 -0.15860 -0.15897 4.06134 R9 2.62416 0.00074 0.00000 -0.02021 -0.01864 2.60552 R10 2.02808 0.00013 0.00000 0.00110 0.00110 2.02918 R11 2.02807 0.00013 0.00000 0.00113 0.00113 2.02920 R12 2.04048 -0.00073 0.00000 -0.00367 -0.00367 2.03681 R13 2.05003 -0.00014 0.00000 -0.00057 -0.00057 2.04946 R14 2.97722 -0.00887 0.00000 -0.10370 -0.10399 2.87323 R15 2.05007 -0.00014 0.00000 -0.00057 -0.00057 2.04950 R16 2.04045 -0.00072 0.00000 -0.00359 -0.00359 2.03686 R17 2.80067 -0.00017 0.00000 -0.01157 -0.01152 2.78915 R18 2.63934 -0.00205 0.00000 -0.01431 -0.01451 2.62483 R19 2.25345 -0.00178 0.00000 -0.00011 -0.00011 2.25334 R20 2.61478 -0.00491 0.00000 0.00040 -0.00065 2.61413 R21 2.00711 0.00056 0.00000 0.00160 0.00160 2.00871 R22 2.80031 -0.00017 0.00000 -0.01151 -0.01142 2.78889 R23 2.00709 0.00055 0.00000 0.00155 0.00155 2.00864 R24 2.63975 -0.00205 0.00000 -0.01433 -0.01451 2.62524 R25 2.25348 -0.00176 0.00000 -0.00007 -0.00007 2.25341 A1 2.09691 -0.00010 0.00000 -0.00853 -0.00783 2.08908 A2 2.09427 -0.00059 0.00000 -0.00463 -0.00681 2.08745 A3 1.63358 0.00109 0.00000 0.02999 0.02981 1.66340 A4 2.02385 0.00007 0.00000 -0.00474 -0.00457 2.01928 A5 1.69965 0.00030 0.00000 -0.03270 -0.03301 1.66664 A6 1.72640 0.00020 0.00000 0.04791 0.04858 1.77498 A7 2.09713 -0.00011 0.00000 -0.00854 -0.00783 2.08930 A8 2.09414 -0.00058 0.00000 -0.00465 -0.00688 2.08726 A9 1.63354 0.00108 0.00000 0.03105 0.03089 1.66443 A10 2.02426 0.00005 0.00000 -0.00463 -0.00443 2.01983 A11 1.69921 0.00033 0.00000 -0.03391 -0.03422 1.66499 A12 1.72557 0.00020 0.00000 0.04803 0.04868 1.77425 A13 2.07762 -0.00068 0.00000 -0.02793 -0.02852 2.04909 A14 2.08379 0.00127 0.00000 0.01342 0.01227 2.09606 A15 2.08720 -0.00045 0.00000 -0.00399 -0.00465 2.08255 A16 2.07763 -0.00067 0.00000 -0.02777 -0.02837 2.04925 A17 2.08363 0.00126 0.00000 0.01331 0.01220 2.09583 A18 2.08714 -0.00045 0.00000 -0.00395 -0.00459 2.08255 A19 1.92622 0.00100 0.00000 0.03176 0.03174 1.95796 A20 1.85290 0.00070 0.00000 0.01971 0.01949 1.87239 A21 1.96027 0.00052 0.00000 -0.00830 -0.00849 1.95178 A22 1.85861 -0.00003 0.00000 0.00020 -0.00065 1.85795 A23 1.95498 -0.00115 0.00000 -0.01320 -0.01324 1.94175 A24 1.90503 -0.00100 0.00000 -0.02902 -0.02885 1.87618 A25 1.96018 0.00052 0.00000 -0.00857 -0.00876 1.95142 A26 1.85299 0.00069 0.00000 0.01952 0.01928 1.87227 A27 1.92590 0.00101 0.00000 0.03175 0.03174 1.95763 A28 1.90503 -0.00099 0.00000 -0.02892 -0.02873 1.87630 A29 1.95519 -0.00115 0.00000 -0.01306 -0.01309 1.94210 A30 1.85874 -0.00003 0.00000 0.00045 -0.00040 1.85833 A31 1.85829 0.00205 0.00000 0.01810 0.00978 1.86808 A32 2.28401 0.00118 0.00000 0.00242 0.00631 2.29033 A33 2.13948 -0.00323 0.00000 -0.01875 -0.01489 2.12459 A34 1.69995 0.00048 0.00000 -0.01646 -0.01469 1.68526 A35 1.87692 -0.00010 0.00000 -0.00654 -0.00682 1.87010 A36 1.54418 0.00132 0.00000 0.02686 0.02630 1.57047 A37 1.88491 -0.00048 0.00000 -0.00392 -0.00723 1.87768 A38 2.11039 -0.00082 0.00000 -0.02098 -0.01903 2.09136 A39 2.19863 0.00048 0.00000 0.02052 0.02145 2.22008 A40 1.87595 -0.00004 0.00000 -0.00633 -0.00660 1.86935 A41 1.70113 0.00047 0.00000 -0.01548 -0.01371 1.68742 A42 1.54195 0.00130 0.00000 0.02620 0.02565 1.56760 A43 1.88499 -0.00050 0.00000 -0.00428 -0.00756 1.87743 A44 2.19908 0.00047 0.00000 0.02045 0.02137 2.22045 A45 2.11090 -0.00080 0.00000 -0.02066 -0.01874 2.09217 A46 1.85824 0.00207 0.00000 0.01841 0.01014 1.86839 A47 2.28431 0.00117 0.00000 0.00224 0.00608 2.29040 A48 2.13921 -0.00323 0.00000 -0.01879 -0.01498 2.12423 A49 1.93392 -0.00285 0.00000 -0.00332 -0.01544 1.91849 D1 2.93888 0.00060 0.00000 -0.02504 -0.02430 2.91458 D2 0.07862 0.00014 0.00000 0.04831 0.04846 0.12708 D3 -0.60646 -0.00117 0.00000 -0.07674 -0.07595 -0.68241 D4 2.81646 -0.00163 0.00000 -0.00339 -0.00319 2.81327 D5 1.18162 -0.00039 0.00000 -0.00341 -0.00217 1.17945 D6 -1.67865 -0.00085 0.00000 0.06995 0.07059 -1.60806 D7 2.76227 0.00110 0.00000 0.07846 0.07829 2.84056 D8 -1.51357 0.00194 0.00000 0.10509 0.10533 -1.40823 D9 0.56720 0.00145 0.00000 0.07754 0.07764 0.64484 D10 -0.76681 -0.00062 0.00000 0.02799 0.02793 -0.73888 D11 1.24054 0.00021 0.00000 0.05462 0.05497 1.29551 D12 -2.96188 -0.00027 0.00000 0.02707 0.02728 -2.93460 D13 1.02685 -0.00015 0.00000 0.01489 0.01469 1.04154 D14 3.03421 0.00068 0.00000 0.04153 0.04173 3.07593 D15 -1.16821 0.00020 0.00000 0.01397 0.01403 -1.15418 D16 -2.96227 0.00006 0.00000 -0.00864 -0.00676 -2.96903 D17 -1.01481 -0.00030 0.00000 -0.02105 -0.02189 -1.03671 D18 1.20931 0.00069 0.00000 0.00967 0.00974 1.21906 D19 1.20851 -0.00009 0.00000 -0.00066 0.00112 1.20963 D20 -3.12722 -0.00045 0.00000 -0.01307 -0.01401 -3.14123 D21 -0.90310 0.00054 0.00000 0.01765 0.01763 -0.88547 D22 -0.84829 -0.00027 0.00000 0.00130 0.00377 -0.84451 D23 1.09917 -0.00064 0.00000 -0.01111 -0.01136 1.08781 D24 -2.95989 0.00035 0.00000 0.01961 0.02028 -2.93961 D25 -2.93771 -0.00062 0.00000 0.02553 0.02477 -2.91293 D26 -0.07662 -0.00016 0.00000 -0.04846 -0.04862 -0.12524 D27 0.60611 0.00117 0.00000 0.07721 0.07640 0.68252 D28 -2.81598 0.00162 0.00000 0.00322 0.00301 -2.81297 D29 -1.18094 0.00040 0.00000 0.00312 0.00188 -1.17907 D30 1.68015 0.00085 0.00000 -0.07087 -0.07152 1.60863 D31 -0.57013 -0.00145 0.00000 -0.07970 -0.07981 -0.64994 D32 1.51064 -0.00193 0.00000 -0.10739 -0.10765 1.40300 D33 -2.76515 -0.00110 0.00000 -0.08059 -0.08044 -2.84559 D34 2.95752 0.00029 0.00000 -0.02922 -0.02944 2.92809 D35 -1.24489 -0.00019 0.00000 -0.05691 -0.05727 -1.30216 D36 0.76250 0.00064 0.00000 -0.03011 -0.03006 0.73244 D37 1.16469 -0.00020 0.00000 -0.01484 -0.01490 1.14979 D38 -3.03772 -0.00069 0.00000 -0.04254 -0.04273 -3.08045 D39 -1.03033 0.00015 0.00000 -0.01573 -0.01553 -1.04585 D40 1.00999 0.00031 0.00000 0.01767 0.01853 1.02852 D41 2.95773 -0.00007 0.00000 0.00532 0.00347 2.96120 D42 -1.21359 -0.00068 0.00000 -0.01269 -0.01273 -1.22632 D43 3.12255 0.00045 0.00000 0.00969 0.01062 3.13317 D44 -1.21290 0.00008 0.00000 -0.00266 -0.00444 -1.21734 D45 0.89898 -0.00054 0.00000 -0.02067 -0.02065 0.87833 D46 -1.10371 0.00063 0.00000 0.00756 0.00778 -1.09593 D47 0.84403 0.00026 0.00000 -0.00479 -0.00728 0.83675 D48 2.95590 -0.00036 0.00000 -0.02280 -0.02348 2.93242 D49 0.00104 0.00000 0.00000 0.00025 0.00025 0.00128 D50 2.86073 0.00074 0.00000 -0.07044 -0.06915 2.79158 D51 -2.85950 -0.00073 0.00000 0.07156 0.07025 -2.78925 D52 0.00019 0.00001 0.00000 0.00087 0.00085 0.00105 D53 0.00205 -0.00001 0.00000 0.00130 0.00129 0.00334 D54 -2.04800 -0.00053 0.00000 0.00090 0.00082 -2.04718 D55 2.18103 0.00083 0.00000 0.02672 0.02646 2.20749 D56 -2.17728 -0.00085 0.00000 -0.02423 -0.02397 -2.20125 D57 2.05586 -0.00137 0.00000 -0.02463 -0.02444 2.03142 D58 0.00171 0.00000 0.00000 0.00119 0.00119 0.00290 D59 2.05204 0.00053 0.00000 0.00203 0.00210 2.05414 D60 0.00199 0.00001 0.00000 0.00163 0.00163 0.00362 D61 -2.05216 0.00137 0.00000 0.02745 0.02726 -2.02489 D62 1.99177 -0.00166 0.00000 -0.16350 -0.16410 1.82767 D63 0.05086 -0.00162 0.00000 -0.14880 -0.14918 -0.09832 D64 -2.67410 0.00005 0.00000 -0.14518 -0.14503 -2.81913 D65 -1.09274 -0.00176 0.00000 -0.19894 -0.19963 -1.29237 D66 -3.03365 -0.00171 0.00000 -0.18424 -0.18471 3.06483 D67 0.52457 -0.00005 0.00000 -0.18062 -0.18056 0.34401 D68 -0.08722 0.00289 0.00000 0.24895 0.24798 0.16076 D69 3.00314 0.00314 0.00000 0.28148 0.28015 -2.99989 D70 0.00278 -0.00001 0.00000 0.00194 0.00194 0.00472 D71 -1.81619 -0.00032 0.00000 0.02376 0.02303 -1.79316 D72 1.76623 0.00189 0.00000 0.04091 0.04094 1.80717 D73 1.82079 0.00030 0.00000 -0.02094 -0.02021 1.80058 D74 0.00182 -0.00002 0.00000 0.00089 0.00088 0.00270 D75 -2.69894 0.00220 0.00000 0.01803 0.01879 -2.68015 D76 -1.76417 -0.00189 0.00000 -0.03786 -0.03789 -1.80207 D77 2.70004 -0.00220 0.00000 -0.01604 -0.01680 2.68324 D78 -0.00073 0.00001 0.00000 0.00111 0.00111 0.00038 D79 -1.99420 0.00162 0.00000 0.16147 0.16208 -1.83212 D80 1.08990 0.00175 0.00000 0.19869 0.19937 1.28927 D81 -0.05385 0.00164 0.00000 0.14729 0.14767 0.09382 D82 3.03025 0.00176 0.00000 0.18450 0.18497 -3.06797 D83 2.67350 -0.00006 0.00000 0.14329 0.14315 2.81665 D84 -0.52559 0.00006 0.00000 0.18050 0.18044 -0.34515 D85 0.08831 -0.00290 0.00000 -0.24840 -0.24746 -0.15915 D86 -3.00170 -0.00317 0.00000 -0.28249 -0.28118 3.00030 Item Value Threshold Converged? Maximum Force 0.008869 0.000450 NO RMS Force 0.001407 0.000300 NO Maximum Displacement 0.332972 0.001800 NO RMS Displacement 0.056938 0.001200 NO Predicted change in Energy=-8.949697D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987855 1.326699 -0.000551 2 6 0 -0.986823 -1.321923 -0.005156 3 6 0 -1.948767 -0.686198 -0.761896 4 6 0 -1.949818 0.692581 -0.758863 5 1 0 -0.816698 2.378276 -0.129944 6 1 0 -0.812542 -2.372326 -0.139757 7 1 0 -2.439340 -1.210660 -1.560216 8 1 0 -2.442031 1.219812 -1.554362 9 6 0 -0.608094 0.760007 1.355444 10 1 0 0.332432 1.149006 1.710155 11 1 0 -1.362048 1.086164 2.063526 12 6 0 -0.610125 -0.760437 1.353453 13 1 0 -1.367493 -1.086555 2.057932 14 1 0 0.328218 -1.153235 1.709824 15 6 0 1.731435 1.148066 -0.295023 16 6 0 0.668092 0.698092 -1.214410 17 6 0 0.672584 -0.685237 -1.213434 18 6 0 1.736317 -1.126608 -0.290555 19 8 0 2.245592 0.013161 0.318942 20 1 0 0.338387 1.339161 -1.995573 21 1 0 0.347456 -1.329826 -1.993569 22 8 0 2.135351 2.239378 -0.034741 23 8 0 2.144986 -2.214990 -0.025312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.648626 0.000000 3 C 2.356853 1.379180 0.000000 4 C 1.379317 2.356620 1.378783 0.000000 5 H 1.073244 3.706210 3.327454 2.126281 0.000000 6 H 3.705793 1.073237 2.126286 3.327213 4.750615 7 H 3.313239 2.130820 1.073795 2.122292 4.190359 8 H 2.130817 3.313320 2.122307 1.073809 2.452084 9 C 1.517920 2.515771 2.893449 2.505007 2.206510 10 H 2.168236 3.284542 3.831825 3.393087 2.493505 11 H 2.111467 3.196736 3.386520 2.909684 2.603511 12 C 2.516375 1.517560 2.504432 2.892735 3.477738 13 H 3.194569 2.111076 2.906819 3.382123 4.134638 14 H 3.287476 2.167705 3.392961 3.832870 4.143325 15 C 2.741015 3.684264 4.138404 3.738214 2.834369 16 C 2.147268 2.877760 2.994826 2.657256 2.490720 17 C 2.876808 2.149171 2.659957 2.997000 3.574496 18 C 3.677489 2.745012 3.741119 4.137191 4.339112 19 O 3.504659 3.512264 4.387479 4.384603 3.895239 20 H 2.395659 3.577612 3.294710 2.680186 2.427870 21 H 3.579427 2.394608 2.684011 3.300317 4.310264 22 O 3.254008 4.736213 5.076197 4.427815 2.956848 23 O 4.728516 3.256717 4.431543 5.075380 5.466316 6 7 8 9 10 6 H 0.000000 7 H 2.452274 0.000000 8 H 4.190442 2.430481 0.000000 9 C 3.476915 3.967123 3.470117 0.000000 10 H 4.139193 4.893472 4.284825 1.077836 0.000000 11 H 4.137338 4.423513 3.778007 1.084530 1.732075 12 C 2.206544 3.469610 3.966441 1.520447 2.159079 13 H 2.605958 3.775613 4.418442 2.116593 2.829916 14 H 2.491679 4.284371 4.894950 2.159342 2.302244 15 C 4.346158 4.955771 4.359920 2.889296 2.444984 16 C 3.574161 3.663202 3.171849 2.869953 2.978098 17 C 2.490914 3.174964 3.666916 3.213720 3.468071 18 C 2.840992 4.365228 4.955955 3.429999 3.339484 19 O 3.905527 5.193993 5.190288 3.126602 2.624080 20 H 4.306255 3.795641 2.817736 3.529952 3.710608 21 H 2.422606 2.822804 3.804575 4.061572 4.456725 22 O 5.474387 5.929387 4.929624 3.412865 2.735706 23 O 2.963920 4.937677 5.930985 4.282119 4.196863 11 12 13 14 15 11 H 0.000000 12 C 2.116489 0.000000 13 H 2.172733 1.084551 0.000000 14 H 2.827898 1.077858 1.732357 0.000000 15 C 3.890530 3.441332 4.487013 3.359229 0.000000 16 C 3.875169 3.217929 4.246975 3.477653 1.475957 17 C 4.244532 2.870523 3.876184 2.980444 2.307736 18 C 4.476374 2.888362 3.892381 2.446420 2.274684 19 O 4.148490 3.134292 4.157865 2.640332 1.389000 20 H 4.408148 4.064967 5.022452 4.465658 2.206575 21 H 5.021895 3.527566 4.406233 3.707651 3.307629 22 O 4.238446 4.296930 5.264126 4.221263 1.192416 23 O 5.249776 3.406957 4.236836 2.727392 3.399105 16 17 18 19 20 16 C 0.000000 17 C 1.383336 0.000000 18 C 2.307410 1.475819 0.000000 19 O 2.304085 2.304407 1.389217 0.000000 20 H 1.062963 2.195818 3.307766 3.279129 0.000000 21 H 2.195984 1.062927 2.206918 3.279367 2.669003 22 O 2.433111 3.475971 3.399196 2.256831 2.807905 23 O 3.475804 2.433053 1.192451 2.256832 4.447215 21 22 23 21 H 0.000000 22 O 4.446661 0.000000 23 O 2.808677 4.454388 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 1.305282 -1.327247 0.110128 2 6 0 1.318750 1.321317 0.097882 3 6 0 2.285114 0.678162 -0.646854 4 6 0 2.278610 -0.700588 -0.639837 5 1 0 1.129760 -2.378256 -0.018028 6 1 0 1.151627 2.372250 -0.041572 7 1 0 2.786906 1.197606 -1.441472 8 1 0 2.776275 -1.232817 -1.428587 9 6 0 0.914385 -0.754521 1.460412 10 1 0 -0.031927 -1.137367 1.806320 11 1 0 1.659063 -1.082681 2.177329 12 6 0 0.924732 0.765877 1.454062 13 1 0 1.676420 1.089950 2.165533 14 1 0 -0.015148 1.164805 1.799401 15 6 0 -1.409747 -1.134730 -0.213470 16 6 0 -0.334358 -0.693235 -1.122903 17 6 0 -0.331312 0.690095 -1.125960 18 6 0 -1.402264 1.139941 -0.215608 19 8 0 -1.924130 0.004747 0.391775 20 1 0 0.000039 -1.338376 -1.898701 21 1 0 0.005511 1.330615 -1.904483 22 8 0 -1.822325 -2.223065 0.045688 23 8 0 -1.807755 2.231298 0.042181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201994 0.9238390 0.7058413 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 832.2258340744 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= 2.63D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000613 0.000300 0.000372 Ang= 0.09 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) = -605.602300516 A.U. after 16 cycles NFock= 16 Conv=0.72D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018318280 0.012114718 -0.001006189 2 6 0.018437890 -0.012219519 -0.001155754 3 6 -0.004283877 0.007443207 -0.008231219 4 6 -0.004355085 -0.007427580 -0.008246506 5 1 -0.003126753 0.001658943 0.002193298 6 1 -0.003224614 -0.001691145 0.002255363 7 1 -0.003375550 -0.001312423 0.003535013 8 1 -0.003355836 0.001289579 0.003541474 9 6 -0.002662969 0.014331680 0.002219747 10 1 0.000404120 0.003280847 -0.001664984 11 1 0.000082374 0.004708172 -0.002021925 12 6 -0.002727043 -0.014231546 0.002144988 13 1 0.000104788 -0.004700939 -0.002003754 14 1 0.000417367 -0.003289308 -0.001654815 15 6 0.005793636 0.008279486 -0.001400603 16 6 -0.015212313 0.015241357 0.010671664 17 6 -0.015403176 -0.015162670 0.010792399 18 6 0.005997425 -0.008293614 -0.001470838 19 8 0.000842566 -0.000052267 0.000563532 20 1 0.005982670 -0.001615641 -0.004477280 21 1 0.006008628 0.001634420 -0.004489698 22 8 -0.002307154 0.000795224 -0.000064204 23 8 -0.002355375 -0.000780979 -0.000029709 ------------------------------------------------------------------- Cartesian Forces: Max 0.018437890 RMS 0.006977113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024190805 RMS 0.003370282 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11744 0.00156 0.00310 0.00474 0.00506 Eigenvalues --- 0.00998 0.01109 0.01137 0.01846 0.02281 Eigenvalues --- 0.02465 0.02685 0.03054 0.03239 0.03381 Eigenvalues --- 0.04172 0.04920 0.04999 0.05298 0.06851 Eigenvalues --- 0.07024 0.07230 0.07349 0.07472 0.08213 Eigenvalues --- 0.08473 0.08809 0.09098 0.09705 0.10569 Eigenvalues --- 0.11502 0.12001 0.12887 0.13582 0.15137 Eigenvalues --- 0.15148 0.16735 0.19830 0.21566 0.24762 Eigenvalues --- 0.24993 0.25684 0.26417 0.27632 0.28272 Eigenvalues --- 0.29444 0.30125 0.30472 0.32661 0.35605 Eigenvalues --- 0.35615 0.35825 0.35831 0.35885 0.35914 Eigenvalues --- 0.36021 0.36065 0.37070 0.37076 0.56832 Eigenvalues --- 0.58359 1.10341 1.109481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R20 D28 1 0.50264 0.50196 0.23753 -0.19075 -0.15629 D4 R5 R1 D84 D83 1 0.15611 -0.15571 -0.15557 0.13792 0.13785 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03065 -0.15557 -0.01652 -0.11744 2 R2 0.00135 0.00076 0.00402 0.00156 3 R3 0.00549 -0.01094 -0.00009 0.00310 4 R4 -0.43853 0.50196 0.00001 0.00474 5 R5 0.03068 -0.15571 0.00001 0.00506 6 R6 0.00135 0.00082 -0.00001 0.00998 7 R7 0.00533 -0.01106 -0.00150 0.01109 8 R8 -0.44139 0.50264 0.00008 0.01137 9 R9 -0.20669 0.23753 -0.00188 0.01846 10 R10 -0.00052 0.00219 0.00001 0.02281 11 R11 -0.00052 0.00220 -0.00029 0.02465 12 R12 0.00111 0.00230 0.00005 0.02685 13 R13 -0.00064 0.00063 -0.00061 0.03054 14 R14 -0.22063 0.10041 0.00000 0.03239 15 R15 -0.00065 0.00060 0.00001 0.03381 16 R16 0.00111 0.00230 0.00143 0.04172 17 R17 0.00483 0.00855 0.00003 0.04920 18 R18 0.06133 -0.01889 0.00426 0.04999 19 R19 -0.00062 -0.01188 0.00225 0.05298 20 R20 0.01965 -0.19075 -0.00061 0.06851 21 R21 0.00370 -0.00662 -0.00004 0.07024 22 R22 0.00502 0.00849 -0.00027 0.07230 23 R23 0.00371 -0.00666 -0.00008 0.07349 24 R24 0.06137 -0.01873 0.00007 0.07472 25 R25 -0.00063 -0.01187 -0.00010 0.08213 26 A1 0.04987 0.00171 -0.00451 0.08473 27 A2 -0.13868 0.05061 0.00016 0.08809 28 A3 0.01113 -0.05046 -0.00089 0.09098 29 A4 0.04811 0.00104 -0.00060 0.09705 30 A5 0.05714 -0.01226 0.00012 0.10569 31 A6 0.02977 -0.05897 -0.00729 0.11502 32 A7 0.04967 0.00158 0.01358 0.12001 33 A8 -0.13848 0.05095 -0.00002 0.12887 34 A9 0.01216 -0.05097 -0.00002 0.13582 35 A10 0.04829 0.00067 0.00068 0.15137 36 A11 0.05511 -0.01186 0.00011 0.15148 37 A12 0.03072 -0.05891 0.02074 0.16735 38 A13 0.04160 0.00989 -0.00002 0.19830 39 A14 -0.00419 -0.00798 -0.00384 0.21566 40 A15 -0.02905 -0.01603 -0.00328 0.24762 41 A16 0.04160 0.00987 -0.00001 0.24993 42 A17 -0.00422 -0.00793 -0.00004 0.25684 43 A18 -0.02900 -0.01614 -0.01061 0.26417 44 A19 -0.00437 0.00364 0.00576 0.27632 45 A20 0.00101 -0.01480 -0.00003 0.28272 46 A21 0.04344 0.00891 0.00000 0.29444 47 A22 0.00039 -0.01391 0.00065 0.30125 48 A23 -0.03940 0.00927 0.01955 0.30472 49 A24 -0.00160 0.00468 0.00782 0.32661 50 A25 0.04319 0.00901 0.00003 0.35605 51 A26 0.00116 -0.01495 0.00205 0.35615 52 A27 -0.00430 0.00380 0.00000 0.35825 53 A28 -0.00156 0.00466 0.00055 0.35831 54 A29 -0.03929 0.00916 0.00001 0.35885 55 A30 0.00031 -0.01390 0.00003 0.35914 56 A31 -0.06110 0.02202 -0.00001 0.36021 57 A32 0.00546 0.01570 0.00026 0.36065 58 A33 0.05394 -0.03771 -0.00001 0.37070 59 A34 0.03840 -0.04099 -0.00042 0.37076 60 A35 0.03381 0.00455 0.01368 0.56832 61 A36 0.04160 -0.08726 0.00007 0.58359 62 A37 0.02604 0.01048 -0.00002 1.10341 63 A38 -0.12072 0.01107 0.00002 1.10948 64 A39 0.03554 0.03687 0.000001000.00000 65 A40 0.03155 0.00444 0.000001000.00000 66 A41 0.03923 -0.04104 0.000001000.00000 67 A42 0.04320 -0.08722 0.000001000.00000 68 A43 0.02578 0.01038 0.000001000.00000 69 A44 0.03571 0.03653 0.000001000.00000 70 A45 -0.12039 0.01131 0.000001000.00000 71 A46 -0.06090 0.02205 0.000001000.00000 72 A47 0.00540 0.01576 0.000001000.00000 73 A48 0.05391 -0.03780 0.000001000.00000 74 A49 0.03976 -0.06590 0.000001000.00000 75 D1 0.02342 -0.02206 0.000001000.00000 76 D2 0.00343 0.02474 0.000001000.00000 77 D3 -0.06427 0.10931 0.000001000.00000 78 D4 -0.08426 0.15611 0.000001000.00000 79 D5 -0.05925 0.02187 0.000001000.00000 80 D6 -0.07925 0.06867 0.000001000.00000 81 D7 0.03513 -0.08046 0.000001000.00000 82 D8 0.03381 -0.10436 0.000001000.00000 83 D9 0.05685 -0.10278 0.000001000.00000 84 D10 -0.04622 0.04534 0.000001000.00000 85 D11 -0.04754 0.02144 0.000001000.00000 86 D12 -0.02450 0.02302 0.000001000.00000 87 D13 0.05075 -0.00008 0.000001000.00000 88 D14 0.04942 -0.02399 0.000001000.00000 89 D15 0.07246 -0.02241 0.000001000.00000 90 D16 0.00989 -0.00615 0.000001000.00000 91 D17 0.06028 -0.00912 0.000001000.00000 92 D18 0.12361 -0.00303 0.000001000.00000 93 D19 -0.05214 0.00252 0.000001000.00000 94 D20 -0.00175 -0.00044 0.000001000.00000 95 D21 0.06158 0.00564 0.000001000.00000 96 D22 -0.12509 0.01774 0.000001000.00000 97 D23 -0.07470 0.01477 0.000001000.00000 98 D24 -0.01137 0.02086 0.000001000.00000 99 D25 -0.02353 0.02159 0.000001000.00000 100 D26 -0.00356 -0.02494 0.000001000.00000 101 D27 0.06410 -0.10976 0.000001000.00000 102 D28 0.08407 -0.15629 0.000001000.00000 103 D29 0.05738 -0.02220 0.000001000.00000 104 D30 0.07735 -0.06874 0.000001000.00000 105 D31 -0.05617 0.10333 0.000001000.00000 106 D32 -0.03315 0.10486 0.000001000.00000 107 D33 -0.03444 0.08097 0.000001000.00000 108 D34 0.02524 -0.02253 0.000001000.00000 109 D35 0.04827 -0.02100 0.000001000.00000 110 D36 0.04698 -0.04489 0.000001000.00000 111 D37 -0.06984 0.02251 0.000001000.00000 112 D38 -0.04682 0.02403 0.000001000.00000 113 D39 -0.04811 0.00014 0.000001000.00000 114 D40 -0.05891 0.00884 0.000001000.00000 115 D41 -0.00895 0.00574 0.000001000.00000 116 D42 -0.12213 0.00287 0.000001000.00000 117 D43 0.00275 0.00007 0.000001000.00000 118 D44 0.05271 -0.00303 0.000001000.00000 119 D45 -0.06047 -0.00589 0.000001000.00000 120 D46 0.07531 -0.01525 0.000001000.00000 121 D47 0.12527 -0.01835 0.000001000.00000 122 D48 0.01209 -0.02121 0.000001000.00000 123 D49 -0.00008 0.00034 0.000001000.00000 124 D50 0.02482 -0.04442 0.000001000.00000 125 D51 -0.02496 0.04486 0.000001000.00000 126 D52 -0.00006 0.00010 0.000001000.00000 127 D53 -0.00030 -0.00024 0.000001000.00000 128 D54 -0.02510 0.00999 0.000001000.00000 129 D55 -0.00320 0.01898 0.000001000.00000 130 D56 0.00258 -0.01927 0.000001000.00000 131 D57 -0.02222 -0.00904 0.000001000.00000 132 D58 -0.00032 -0.00005 0.000001000.00000 133 D59 0.02444 -0.01033 0.000001000.00000 134 D60 -0.00036 -0.00010 0.000001000.00000 135 D61 0.02154 0.00889 0.000001000.00000 136 D62 -0.03946 -0.01421 0.000001000.00000 137 D63 -0.09671 -0.00602 0.000001000.00000 138 D64 0.01281 -0.13784 0.000001000.00000 139 D65 0.05341 -0.01414 0.000001000.00000 140 D66 -0.00384 -0.00595 0.000001000.00000 141 D67 0.10568 -0.13778 0.000001000.00000 142 D68 0.16550 0.00179 0.000001000.00000 143 D69 0.08283 0.00244 0.000001000.00000 144 D70 -0.00027 -0.00011 0.000001000.00000 145 D71 -0.06668 0.04001 0.000001000.00000 146 D72 0.10266 -0.09596 0.000001000.00000 147 D73 0.06621 -0.04009 0.000001000.00000 148 D74 -0.00020 0.00002 0.000001000.00000 149 D75 0.16914 -0.13595 0.000001000.00000 150 D76 -0.10315 0.09549 0.000001000.00000 151 D77 -0.16957 0.13561 0.000001000.00000 152 D78 -0.00022 -0.00037 0.000001000.00000 153 D79 0.04210 0.01420 0.000001000.00000 154 D80 -0.05094 0.01427 0.000001000.00000 155 D81 0.09727 0.00585 0.000001000.00000 156 D82 0.00423 0.00592 0.000001000.00000 157 D83 -0.01250 0.13785 0.000001000.00000 158 D84 -0.10554 0.13792 0.000001000.00000 159 D85 -0.16576 -0.00185 0.000001000.00000 160 D86 -0.08300 -0.00257 0.000001000.00000 RFO step: Lambda0=2.279947382D-03 Lambda=-9.10034436D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04037342 RMS(Int)= 0.00125574 Iteration 2 RMS(Cart)= 0.00162025 RMS(Int)= 0.00037617 Iteration 3 RMS(Cart)= 0.00000414 RMS(Int)= 0.00037615 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60653 0.01270 0.00000 0.01466 0.01479 2.62132 R2 2.02814 0.00086 0.00000 0.00366 0.00366 2.03180 R3 2.86845 -0.00120 0.00000 -0.00971 -0.00984 2.85861 R4 4.05775 -0.00648 0.00000 0.02507 0.02508 4.08283 R5 2.60627 0.01267 0.00000 0.01458 0.01472 2.62099 R6 2.02812 0.00085 0.00000 0.00364 0.00364 2.03176 R7 2.86777 -0.00113 0.00000 -0.00943 -0.00956 2.85822 R8 4.06134 -0.00647 0.00000 0.02477 0.02479 4.08614 R9 2.60552 0.00417 0.00000 0.05089 0.05118 2.65670 R10 2.02918 -0.00044 0.00000 -0.00090 -0.00090 2.02828 R11 2.02920 -0.00045 0.00000 -0.00091 -0.00091 2.02829 R12 2.03681 0.00099 0.00000 0.00269 0.00269 2.03950 R13 2.04946 0.00004 0.00000 -0.00010 -0.00010 2.04937 R14 2.87323 0.02419 0.00000 0.18523 0.18489 3.05811 R15 2.04950 0.00004 0.00000 -0.00010 -0.00010 2.04940 R16 2.03686 0.00101 0.00000 0.00280 0.00280 2.03965 R17 2.78915 0.00230 0.00000 0.00689 0.00684 2.79600 R18 2.62483 0.00723 0.00000 0.00329 0.00343 2.62826 R19 2.25334 -0.00007 0.00000 -0.00158 -0.00158 2.25176 R20 2.61413 0.01582 0.00000 0.02489 0.02477 2.63890 R21 2.00871 0.00046 0.00000 0.00020 0.00020 2.00891 R22 2.78889 0.00232 0.00000 0.00696 0.00690 2.79580 R23 2.00864 0.00047 0.00000 0.00021 0.00021 2.00885 R24 2.62524 0.00717 0.00000 0.00319 0.00333 2.62857 R25 2.25341 -0.00010 0.00000 -0.00161 -0.00161 2.25180 A1 2.08908 0.00154 0.00000 0.01373 0.01390 2.10298 A2 2.08745 -0.00244 0.00000 -0.00457 -0.00503 2.08242 A3 1.66340 0.00092 0.00000 -0.01425 -0.01463 1.64877 A4 2.01928 0.00010 0.00000 0.00117 0.00115 2.02043 A5 1.66664 0.00272 0.00000 0.02095 0.02102 1.68766 A6 1.77498 -0.00170 0.00000 -0.02896 -0.02895 1.74603 A7 2.08930 0.00153 0.00000 0.01344 0.01361 2.10292 A8 2.08726 -0.00246 0.00000 -0.00479 -0.00526 2.08199 A9 1.66443 0.00091 0.00000 -0.01426 -0.01465 1.64979 A10 2.01983 0.00012 0.00000 0.00135 0.00135 2.02117 A11 1.66499 0.00277 0.00000 0.02174 0.02181 1.68680 A12 1.77425 -0.00172 0.00000 -0.02905 -0.02903 1.74522 A13 2.04909 0.00176 0.00000 0.02313 0.02308 2.07218 A14 2.09606 -0.00086 0.00000 -0.00714 -0.00727 2.08879 A15 2.08255 -0.00034 0.00000 -0.00813 -0.00822 2.07433 A16 2.04925 0.00174 0.00000 0.02298 0.02293 2.07219 A17 2.09583 -0.00086 0.00000 -0.00717 -0.00730 2.08853 A18 2.08255 -0.00033 0.00000 -0.00814 -0.00822 2.07433 A19 1.95796 -0.00220 0.00000 -0.01660 -0.01667 1.94129 A20 1.87239 -0.00269 0.00000 -0.02739 -0.02747 1.84492 A21 1.95178 0.00012 0.00000 -0.00140 -0.00129 1.95049 A22 1.85795 -0.00026 0.00000 -0.00831 -0.00921 1.84874 A23 1.94175 0.00212 0.00000 0.01954 0.01935 1.96109 A24 1.87618 0.00294 0.00000 0.03431 0.03434 1.91052 A25 1.95142 0.00012 0.00000 -0.00126 -0.00115 1.95026 A26 1.87227 -0.00267 0.00000 -0.02732 -0.02740 1.84487 A27 1.95763 -0.00220 0.00000 -0.01652 -0.01659 1.94104 A28 1.87630 0.00291 0.00000 0.03403 0.03406 1.91036 A29 1.94210 0.00214 0.00000 0.01965 0.01947 1.96156 A30 1.85833 -0.00028 0.00000 -0.00849 -0.00939 1.84894 A31 1.86808 -0.00279 0.00000 -0.00668 -0.00836 1.85972 A32 2.29033 -0.00074 0.00000 0.00200 0.00271 2.29303 A33 2.12459 0.00353 0.00000 0.00514 0.00585 2.13043 A34 1.68526 -0.00022 0.00000 -0.01900 -0.01868 1.66658 A35 1.87010 0.00152 0.00000 0.01672 0.01669 1.88679 A36 1.57047 0.00154 0.00000 -0.01195 -0.01220 1.55828 A37 1.87768 0.00033 0.00000 -0.00411 -0.00470 1.87298 A38 2.09136 0.00002 0.00000 0.00071 0.00094 2.09230 A39 2.22008 -0.00171 0.00000 0.00945 0.00970 2.22979 A40 1.86935 0.00156 0.00000 0.01716 0.01714 1.88649 A41 1.68742 -0.00021 0.00000 -0.01845 -0.01812 1.66930 A42 1.56760 0.00151 0.00000 -0.01198 -0.01225 1.55535 A43 1.87743 0.00033 0.00000 -0.00403 -0.00462 1.87281 A44 2.22045 -0.00169 0.00000 0.00945 0.00971 2.23016 A45 2.09217 -0.00001 0.00000 0.00018 0.00042 2.09259 A46 1.86839 -0.00278 0.00000 -0.00664 -0.00831 1.86007 A47 2.29040 -0.00074 0.00000 0.00194 0.00266 2.29306 A48 2.12423 0.00353 0.00000 0.00510 0.00582 2.13005 A49 1.91849 0.00475 0.00000 0.00140 -0.00097 1.91751 D1 2.91458 0.00112 0.00000 -0.00006 0.00005 2.91464 D2 0.12708 -0.00053 0.00000 -0.02209 -0.02212 0.10496 D3 -0.68241 -0.00081 0.00000 0.02563 0.02578 -0.65663 D4 2.81327 -0.00246 0.00000 0.00361 0.00361 2.81688 D5 1.17945 -0.00289 0.00000 -0.01863 -0.01836 1.16109 D6 -1.60806 -0.00454 0.00000 -0.04066 -0.04053 -1.64859 D7 2.84056 0.00131 0.00000 -0.02170 -0.02177 2.81879 D8 -1.40823 -0.00187 0.00000 -0.05767 -0.05742 -1.46566 D9 0.64484 0.00011 0.00000 -0.03363 -0.03344 0.61140 D10 -0.73888 -0.00015 0.00000 0.00626 0.00611 -0.73276 D11 1.29551 -0.00333 0.00000 -0.02971 -0.02954 1.26597 D12 -2.93460 -0.00135 0.00000 -0.00567 -0.00556 -2.94016 D13 1.04154 0.00211 0.00000 0.01527 0.01515 1.05670 D14 3.07593 -0.00107 0.00000 -0.02070 -0.02050 3.05543 D15 -1.15418 0.00091 0.00000 0.00334 0.00348 -1.15069 D16 -2.96903 0.00212 0.00000 0.03110 0.03162 -2.93741 D17 -1.03671 0.00275 0.00000 0.02360 0.02336 -1.01334 D18 1.21906 0.00190 0.00000 0.03322 0.03312 1.25218 D19 1.20963 -0.00006 0.00000 0.01605 0.01659 1.22622 D20 -3.14123 0.00057 0.00000 0.00854 0.00833 -3.13290 D21 -0.88547 -0.00027 0.00000 0.01817 0.01808 -0.86738 D22 -0.84451 -0.00056 0.00000 0.01516 0.01606 -0.82845 D23 1.08781 0.00007 0.00000 0.00765 0.00780 1.09561 D24 -2.93961 -0.00078 0.00000 0.01728 0.01755 -2.92206 D25 -2.91293 -0.00115 0.00000 -0.00100 -0.00111 -2.91405 D26 -0.12524 0.00050 0.00000 0.02165 0.02169 -0.10355 D27 0.68252 0.00080 0.00000 -0.02600 -0.02614 0.65638 D28 -2.81297 0.00245 0.00000 -0.00335 -0.00334 -2.81631 D29 -1.17907 0.00292 0.00000 0.01844 0.01816 -1.16091 D30 1.60863 0.00457 0.00000 0.04109 0.04096 1.64959 D31 -0.64994 -0.00009 0.00000 0.03328 0.03310 -0.61685 D32 1.40300 0.00188 0.00000 0.05711 0.05687 1.45987 D33 -2.84559 -0.00130 0.00000 0.02102 0.02110 -2.82449 D34 2.92809 0.00140 0.00000 0.00611 0.00600 2.93408 D35 -1.30216 0.00336 0.00000 0.02994 0.02977 -1.27239 D36 0.73244 0.00019 0.00000 -0.00616 -0.00600 0.72644 D37 1.14979 -0.00092 0.00000 -0.00382 -0.00396 1.14583 D38 -3.08045 0.00105 0.00000 0.02001 0.01982 -3.06064 D39 -1.04585 -0.00213 0.00000 -0.01608 -0.01596 -1.06181 D40 1.02852 -0.00272 0.00000 -0.02460 -0.02435 1.00417 D41 2.96120 -0.00207 0.00000 -0.03167 -0.03218 2.92902 D42 -1.22632 -0.00189 0.00000 -0.03426 -0.03415 -1.26047 D43 3.13317 -0.00055 0.00000 -0.00969 -0.00946 3.12371 D44 -1.21734 0.00010 0.00000 -0.01675 -0.01729 -1.23463 D45 0.87833 0.00028 0.00000 -0.01935 -0.01926 0.85907 D46 -1.09593 -0.00001 0.00000 -0.00837 -0.00852 -1.10444 D47 0.83675 0.00065 0.00000 -0.01544 -0.01634 0.82041 D48 2.93242 0.00082 0.00000 -0.01804 -0.01832 2.91410 D49 0.00128 0.00000 0.00000 0.00036 0.00037 0.00165 D50 2.79158 0.00152 0.00000 0.02235 0.02248 2.81406 D51 -2.78925 -0.00153 0.00000 -0.02225 -0.02237 -2.81162 D52 0.00105 -0.00001 0.00000 -0.00026 -0.00026 0.00079 D53 0.00334 0.00000 0.00000 0.00044 0.00044 0.00378 D54 -2.04718 0.00138 0.00000 0.01342 0.01351 -2.03368 D55 2.20749 -0.00116 0.00000 -0.00710 -0.00729 2.20019 D56 -2.20125 0.00117 0.00000 0.00827 0.00847 -2.19278 D57 2.03142 0.00255 0.00000 0.02126 0.02154 2.05295 D58 0.00290 0.00001 0.00000 0.00073 0.00074 0.00364 D59 2.05414 -0.00139 0.00000 -0.01253 -0.01261 2.04153 D60 0.00362 -0.00001 0.00000 0.00046 0.00045 0.00407 D61 -2.02489 -0.00256 0.00000 -0.02007 -0.02035 -2.04524 D62 1.82767 0.00132 0.00000 -0.05508 -0.05472 1.77296 D63 -0.09832 -0.00030 0.00000 -0.06486 -0.06453 -0.16285 D64 -2.81913 0.00299 0.00000 -0.07992 -0.07959 -2.89872 D65 -1.29237 0.00122 0.00000 -0.08027 -0.08015 -1.37252 D66 3.06483 -0.00041 0.00000 -0.09004 -0.08997 2.97486 D67 0.34401 0.00288 0.00000 -0.10511 -0.10503 0.23898 D68 0.16076 0.00108 0.00000 0.10911 0.10918 0.26993 D69 -2.99989 0.00112 0.00000 0.13135 0.13167 -2.86822 D70 0.00472 0.00001 0.00000 0.00068 0.00069 0.00541 D71 -1.79316 -0.00051 0.00000 0.01609 0.01609 -1.77707 D72 1.80717 0.00254 0.00000 0.00383 0.00379 1.81096 D73 1.80058 0.00049 0.00000 -0.01556 -0.01554 1.78504 D74 0.00270 -0.00002 0.00000 -0.00015 -0.00015 0.00256 D75 -2.68015 0.00303 0.00000 -0.01241 -0.01245 -2.69260 D76 -1.80207 -0.00251 0.00000 -0.00219 -0.00214 -1.80420 D77 2.68324 -0.00303 0.00000 0.01322 0.01326 2.69650 D78 0.00038 0.00002 0.00000 0.00095 0.00096 0.00134 D79 -1.83212 -0.00132 0.00000 0.05464 0.05428 -1.77784 D80 1.28927 -0.00127 0.00000 0.07808 0.07797 1.36724 D81 0.09382 0.00036 0.00000 0.06511 0.06479 0.15861 D82 -3.06797 0.00042 0.00000 0.08855 0.08848 -2.97949 D83 2.81665 -0.00296 0.00000 0.07931 0.07898 2.89562 D84 -0.34515 -0.00290 0.00000 0.10275 0.10267 -0.24248 D85 -0.15915 -0.00109 0.00000 -0.10920 -0.10927 -0.26842 D86 3.00030 -0.00109 0.00000 -0.12990 -0.13022 2.87009 Item Value Threshold Converged? Maximum Force 0.024191 0.000450 NO RMS Force 0.003370 0.000300 NO Maximum Displacement 0.189084 0.001800 NO RMS Displacement 0.040471 0.001200 NO Predicted change in Energy=-4.273922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.996661 1.371855 -0.003067 2 6 0 -0.995678 -1.367358 -0.008259 3 6 0 -1.950359 -0.699710 -0.760930 4 6 0 -1.951563 0.706152 -0.757501 5 1 0 -0.833571 2.426162 -0.136690 6 1 0 -0.830226 -2.420592 -0.147172 7 1 0 -2.459998 -1.216116 -1.551881 8 1 0 -2.462716 1.225547 -1.545526 9 6 0 -0.589929 0.808754 1.340728 10 1 0 0.354461 1.217510 1.666065 11 1 0 -1.329625 1.170287 2.046588 12 6 0 -0.592365 -0.809527 1.338525 13 1 0 -1.336070 -1.170586 2.040431 14 1 0 0.349488 -1.222508 1.666135 15 6 0 1.714508 1.149435 -0.265036 16 6 0 0.666491 0.704707 -1.210038 17 6 0 0.671084 -0.691730 -1.208647 18 6 0 1.719561 -1.127391 -0.260105 19 8 0 2.145533 0.013532 0.411951 20 1 0 0.344932 1.353816 -1.988098 21 1 0 0.354954 -1.344782 -1.985586 22 8 0 2.174056 2.227327 -0.048640 23 8 0 2.182909 -2.202377 -0.037330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.739218 0.000000 3 C 2.403181 1.386969 0.000000 4 C 1.387144 2.403024 1.405867 0.000000 5 H 1.075183 3.799153 3.377569 2.143303 0.000000 6 H 3.798832 1.075162 2.143089 3.377340 4.846767 7 H 3.352279 2.133044 1.073318 2.141182 4.232520 8 H 2.133050 3.352393 2.141195 1.073327 2.465848 9 C 1.512712 2.592269 2.922875 2.503425 2.204117 10 H 2.152988 3.362704 3.857231 3.384215 2.474306 11 H 2.086284 3.282310 3.429921 2.909492 2.567099 12 C 2.592634 1.512503 2.502782 2.921991 3.564285 13 H 3.279495 2.086077 2.906320 3.424821 4.234260 14 H 3.365869 2.152684 3.384266 3.858573 4.238231 15 C 2.732862 3.707463 4.134791 3.725466 2.852930 16 C 2.160542 2.915566 3.003663 2.656878 2.523027 17 C 2.914306 2.162290 2.659413 3.005975 3.624131 18 C 3.700022 2.737432 3.728545 4.133575 4.377380 19 O 3.448285 3.456970 4.319803 4.316658 3.872577 20 H 2.395944 3.622400 3.315309 2.684722 2.442643 21 H 3.624550 2.394689 2.688935 3.321829 4.364748 22 O 3.284411 4.792766 5.107417 4.453897 3.015478 23 O 4.783929 3.286566 4.457074 5.106080 5.525613 6 7 8 9 10 6 H 0.000000 7 H 2.465791 0.000000 8 H 4.232581 2.441673 0.000000 9 C 3.563743 3.995553 3.465761 0.000000 10 H 4.234041 4.919237 4.272103 1.079259 0.000000 11 H 4.237499 4.463367 3.766992 1.084479 1.727187 12 C 2.204406 3.465230 3.994682 1.618285 2.261115 13 H 2.569825 3.764305 4.457563 2.228025 2.949753 14 H 2.472896 4.271871 4.920999 2.261509 2.440023 15 C 4.385733 4.967726 4.369742 2.829305 2.362946 16 C 3.624547 3.685288 3.189946 2.845316 2.938077 17 C 2.523812 3.193190 3.689192 3.215730 3.465461 18 C 2.861213 4.375531 4.967903 3.412487 3.327490 19 O 3.884935 5.155539 5.151374 2.996291 2.496058 20 H 4.360752 3.829161 2.845208 3.500305 3.656717 21 H 2.437578 2.851071 3.839206 4.073682 4.460930 22 O 5.535213 5.965861 4.974323 3.403279 2.696455 23 O 3.023023 4.982285 5.967172 4.319096 4.235611 11 12 13 14 15 11 H 0.000000 12 C 2.228131 0.000000 13 H 2.340889 1.084496 0.000000 14 H 2.947819 1.079337 1.727397 0.000000 15 C 3.822406 3.424996 4.472549 3.349449 0.000000 16 C 3.847968 3.220682 4.253530 3.476639 1.479578 17 C 4.250471 2.845745 3.848958 2.941007 2.317115 18 C 4.460683 2.828720 3.825076 2.365702 2.276837 19 O 4.010841 3.005337 4.021895 2.515263 1.390816 20 H 4.372244 4.077377 5.042560 4.471117 2.210532 21 H 5.042004 3.497660 4.370208 3.653772 3.321114 22 O 4.217001 4.335873 5.313287 4.262730 1.191581 23 O 5.296742 3.396344 4.214842 2.687632 3.392033 16 17 18 19 20 16 C 0.000000 17 C 1.396445 0.000000 18 C 2.316876 1.479472 0.000000 19 O 2.301334 2.301680 1.390977 0.000000 20 H 1.063071 2.213182 3.321438 3.286146 0.000000 21 H 2.213354 1.063038 2.210588 3.286240 2.698618 22 O 2.437206 3.482160 3.391964 2.261382 2.805390 23 O 3.482227 2.437141 1.191601 2.261305 4.453107 21 22 23 21 H 0.000000 22 O 4.452062 0.000000 23 O 2.805814 4.429727 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 1.308380 -1.373454 0.119124 2 6 0 1.324876 1.365680 0.105511 3 6 0 2.293225 0.689652 -0.621790 4 6 0 2.285440 -0.716172 -0.614024 5 1 0 1.141891 -2.427144 -0.015174 6 1 0 1.169506 2.419477 -0.040593 7 1 0 2.825097 1.200310 -1.401759 8 1 0 2.812192 -1.241289 -1.387854 9 6 0 0.872856 -0.803497 1.450951 10 1 0 -0.081694 -1.205284 1.754596 11 1 0 1.592966 -1.167378 2.175607 12 6 0 0.885596 0.814722 1.443847 13 1 0 1.614388 1.173376 2.162430 14 1 0 -0.061267 1.234643 1.747305 15 6 0 -1.394200 -1.134912 -0.209045 16 6 0 -0.320848 -0.699797 -1.129773 17 6 0 -0.316627 0.696639 -1.132776 18 6 0 -1.384947 1.141904 -0.211219 19 8 0 -1.834261 0.005839 0.453829 20 1 0 0.015308 -1.353406 -1.897832 21 1 0 0.022325 1.345196 -1.903837 22 8 0 -1.865665 -2.209206 -0.000528 23 8 0 -1.846726 2.220480 -0.003017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2082603 0.9295677 0.7032864 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 830.0514036984 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000069 0.004400 0.000410 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) = -605.599111498 A.U. after 16 cycles NFock= 16 Conv=0.45D-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 0.009769519 -0.008120089 -0.008004663 2 6 0.009881206 0.008105692 -0.008019827 3 6 0.000543647 0.021423286 -0.001670741 4 6 0.000602753 -0.021415351 -0.001785162 5 1 -0.003254005 -0.000187744 0.000767474 6 1 -0.003284971 0.000168640 0.000838320 7 1 -0.002979518 -0.000288221 0.002236096 8 1 -0.002968798 0.000273546 0.002238522 9 6 -0.003210229 -0.018667360 0.003835058 10 1 -0.000276228 -0.003914407 0.000729376 11 1 -0.001054935 -0.005115387 0.001726675 12 6 -0.003129720 0.018771571 0.003849328 13 1 -0.000999153 0.005079313 0.001766410 14 1 -0.000183737 0.003891371 0.000688790 15 6 0.004199883 0.002852490 -0.006486629 16 6 -0.010760799 0.001997236 0.010060913 17 6 -0.010926848 -0.001957435 0.010060836 18 6 0.004176875 -0.002903179 -0.006354546 19 8 0.007625757 -0.000036808 -0.000607606 20 1 0.006423304 -0.002945759 -0.005102677 21 1 0.006400958 0.002980850 -0.005122855 22 8 -0.003319292 0.001782695 0.002203066 23 8 -0.003275669 -0.001774953 0.002153841 ------------------------------------------------------------------- Cartesian Forces: Max 0.021423286 RMS 0.006700503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028736054 RMS 0.003589253 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10415 -0.00181 0.00315 0.00461 0.00513 Eigenvalues --- 0.00994 0.01091 0.01100 0.01824 0.02252 Eigenvalues --- 0.02478 0.02644 0.03113 0.03267 0.03391 Eigenvalues --- 0.04202 0.04809 0.04892 0.05256 0.07026 Eigenvalues --- 0.07082 0.07249 0.07389 0.07548 0.08256 Eigenvalues --- 0.08513 0.09015 0.09344 0.09805 0.10715 Eigenvalues --- 0.11405 0.12253 0.12842 0.13710 0.15181 Eigenvalues --- 0.15270 0.19217 0.19802 0.22120 0.24926 Eigenvalues --- 0.25000 0.25800 0.27160 0.28389 0.29242 Eigenvalues --- 0.29360 0.30010 0.31555 0.33601 0.35605 Eigenvalues --- 0.35721 0.35825 0.35835 0.35885 0.35915 Eigenvalues --- 0.36021 0.36064 0.37070 0.37077 0.56726 Eigenvalues --- 0.58168 1.10341 1.109491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R20 R5 1 0.53112 0.53036 0.20644 -0.20476 -0.16012 R1 D28 D4 D75 D77 1 -0.16001 -0.15421 0.15388 -0.12881 0.12814 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02773 -0.16001 -0.01334 -0.10415 2 R2 0.00089 -0.00083 -0.00144 -0.00181 3 R3 0.00518 -0.00373 0.00001 0.00315 4 R4 -0.43799 0.53036 -0.00002 0.00461 5 R5 0.02779 -0.16012 -0.00001 0.00513 6 R6 0.00090 -0.00077 -0.00003 0.00994 7 R7 0.00497 -0.00383 -0.00033 0.01091 8 R8 -0.44089 0.53112 0.00272 0.01100 9 R9 -0.21392 0.20644 0.00273 0.01824 10 R10 -0.00040 0.00225 0.00001 0.02252 11 R11 -0.00040 0.00226 -0.00109 0.02478 12 R12 0.00078 0.00077 0.00007 0.02644 13 R13 -0.00060 0.00095 0.00272 0.03113 14 R14 -0.24579 0.02435 -0.00003 0.03267 15 R15 -0.00060 0.00092 -0.00003 0.03391 16 R16 0.00076 0.00081 0.00005 0.04202 17 R17 0.00326 0.00959 -0.00317 0.04809 18 R18 0.06296 -0.01409 -0.00003 0.04892 19 R19 -0.00043 -0.01162 0.00335 0.05256 20 R20 0.01623 -0.20476 -0.00042 0.07026 21 R21 0.00347 -0.00678 0.00477 0.07082 22 R22 0.00349 0.00951 0.00066 0.07249 23 R23 0.00348 -0.00679 0.00022 0.07389 24 R24 0.06304 -0.01396 -0.00015 0.07548 25 R25 -0.00043 -0.01162 -0.00001 0.08256 26 A1 0.04990 -0.00280 0.00011 0.08513 27 A2 -0.13648 0.04611 0.00028 0.09015 28 A3 0.00684 -0.04501 -0.00768 0.09344 29 A4 0.04871 0.00288 -0.00266 0.09805 30 A5 0.05519 -0.01592 0.00007 0.10715 31 A6 0.03112 -0.05054 0.00025 0.11405 32 A7 0.04967 -0.00281 0.00427 0.12253 33 A8 -0.13622 0.04649 0.00007 0.12842 34 A9 0.00793 -0.04562 0.00002 0.13710 35 A10 0.04881 0.00251 0.00003 0.15181 36 A11 0.05305 -0.01553 0.00040 0.15270 37 A12 0.03202 -0.05051 -0.01437 0.19217 38 A13 0.03996 0.00652 -0.00006 0.19802 39 A14 -0.00382 -0.00479 0.00998 0.22120 40 A15 -0.03013 -0.01442 0.00500 0.24926 41 A16 0.03995 0.00654 0.00001 0.25000 42 A17 -0.00384 -0.00471 0.00000 0.25800 43 A18 -0.03007 -0.01456 0.00590 0.27160 44 A19 -0.00310 0.01026 0.00003 0.28389 45 A20 0.00262 -0.00653 -0.01758 0.29242 46 A21 0.04507 0.01142 -0.00004 0.29360 47 A22 0.00222 -0.01039 -0.00123 0.30010 48 A23 -0.04167 0.00258 -0.01629 0.31555 49 A24 -0.00490 -0.00970 -0.02638 0.33601 50 A25 0.04475 0.01157 0.00002 0.35605 51 A26 0.00279 -0.00678 -0.00859 0.35721 52 A27 -0.00302 0.01039 -0.00002 0.35825 53 A28 -0.00482 -0.00969 -0.00237 0.35835 54 A29 -0.04158 0.00248 0.00005 0.35885 55 A30 0.00215 -0.01034 0.00173 0.35915 56 A31 -0.06470 0.02265 -0.00001 0.36021 57 A32 0.00843 0.01383 0.00004 0.36064 58 A33 0.05659 -0.03645 -0.00001 0.37070 59 A34 0.03870 -0.02852 -0.00073 0.37077 60 A35 0.03380 -0.00540 0.00255 0.56726 61 A36 0.03798 -0.08161 0.00008 0.58168 62 A37 0.02486 0.01490 0.00000 1.10341 63 A38 -0.11883 0.00703 0.00086 1.10949 64 A39 0.03730 0.03135 0.000001000.00000 65 A40 0.03142 -0.00552 0.000001000.00000 66 A41 0.03951 -0.02895 0.000001000.00000 67 A42 0.03963 -0.08149 0.000001000.00000 68 A43 0.02451 0.01492 0.000001000.00000 69 A44 0.03743 0.03103 0.000001000.00000 70 A45 -0.11844 0.00739 0.000001000.00000 71 A46 -0.06450 0.02260 0.000001000.00000 72 A47 0.00829 0.01393 0.000001000.00000 73 A48 0.05650 -0.03651 0.000001000.00000 74 A49 0.03105 -0.06391 0.000001000.00000 75 D1 0.02130 -0.01397 0.000001000.00000 76 D2 0.00681 0.03128 0.000001000.00000 77 D3 -0.06730 0.10863 0.000001000.00000 78 D4 -0.08179 0.15388 0.000001000.00000 79 D5 -0.05717 0.03288 0.000001000.00000 80 D6 -0.07166 0.07813 0.000001000.00000 81 D7 0.03632 -0.07804 0.000001000.00000 82 D8 0.03889 -0.08890 0.000001000.00000 83 D9 0.05904 -0.09839 0.000001000.00000 84 D10 -0.04516 0.03692 0.000001000.00000 85 D11 -0.04259 0.02605 0.000001000.00000 86 D12 -0.02244 0.01656 0.000001000.00000 87 D13 0.04882 -0.00749 0.000001000.00000 88 D14 0.05139 -0.01836 0.000001000.00000 89 D15 0.07154 -0.02785 0.000001000.00000 90 D16 0.00823 -0.01800 0.000001000.00000 91 D17 0.05736 -0.01412 0.000001000.00000 92 D18 0.12218 -0.01544 0.000001000.00000 93 D19 -0.05295 -0.00420 0.000001000.00000 94 D20 -0.00382 -0.00032 0.000001000.00000 95 D21 0.06100 -0.00164 0.000001000.00000 96 D22 -0.12509 0.00838 0.000001000.00000 97 D23 -0.07597 0.01226 0.000001000.00000 98 D24 -0.01114 0.01094 0.000001000.00000 99 D25 -0.02128 0.01368 0.000001000.00000 100 D26 -0.00688 -0.03150 0.000001000.00000 101 D27 0.06715 -0.10902 0.000001000.00000 102 D28 0.08155 -0.15421 0.000001000.00000 103 D29 0.05535 -0.03309 0.000001000.00000 104 D30 0.06975 -0.07828 0.000001000.00000 105 D31 -0.05837 0.09935 0.000001000.00000 106 D32 -0.03820 0.08979 0.000001000.00000 107 D33 -0.03558 0.07891 0.000001000.00000 108 D34 0.02309 -0.01584 0.000001000.00000 109 D35 0.04326 -0.02539 0.000001000.00000 110 D36 0.04588 -0.03627 0.000001000.00000 111 D37 -0.06890 0.02824 0.000001000.00000 112 D38 -0.04873 0.01868 0.000001000.00000 113 D39 -0.04611 0.00780 0.000001000.00000 114 D40 -0.05594 0.01435 0.000001000.00000 115 D41 -0.00727 0.01802 0.000001000.00000 116 D42 -0.12066 0.01575 0.000001000.00000 117 D43 0.00489 0.00050 0.000001000.00000 118 D44 0.05357 0.00416 0.000001000.00000 119 D45 -0.05982 0.00189 0.000001000.00000 120 D46 0.07664 -0.01227 0.000001000.00000 121 D47 0.12532 -0.00860 0.000001000.00000 122 D48 0.01193 -0.01087 0.000001000.00000 123 D49 -0.00010 0.00017 0.000001000.00000 124 D50 0.01918 -0.04286 0.000001000.00000 125 D51 -0.01928 0.04317 0.000001000.00000 126 D52 -0.00001 0.00014 0.000001000.00000 127 D53 -0.00033 -0.00056 0.000001000.00000 128 D54 -0.02745 0.00694 0.000001000.00000 129 D55 -0.00157 0.02453 0.000001000.00000 130 D56 0.00086 -0.02543 0.000001000.00000 131 D57 -0.02626 -0.01794 0.000001000.00000 132 D58 -0.00038 -0.00034 0.000001000.00000 133 D59 0.02674 -0.00784 0.000001000.00000 134 D60 -0.00038 -0.00035 0.000001000.00000 135 D61 0.02550 0.01725 0.000001000.00000 136 D62 -0.03377 0.00349 0.000001000.00000 137 D63 -0.08982 0.01653 0.000001000.00000 138 D64 0.01847 -0.10680 0.000001000.00000 139 D65 0.06094 0.01289 0.000001000.00000 140 D66 0.00489 0.02592 0.000001000.00000 141 D67 0.11318 -0.09741 0.000001000.00000 142 D68 0.15712 -0.04210 0.000001000.00000 143 D69 0.07336 -0.05053 0.000001000.00000 144 D70 -0.00028 -0.00053 0.000001000.00000 145 D71 -0.06664 0.02810 0.000001000.00000 146 D72 0.10095 -0.10070 0.000001000.00000 147 D73 0.06618 -0.02864 0.000001000.00000 148 D74 -0.00018 -0.00001 0.000001000.00000 149 D75 0.16741 -0.12881 0.000001000.00000 150 D76 -0.10152 0.09950 0.000001000.00000 151 D77 -0.16788 0.12814 0.000001000.00000 152 D78 -0.00029 -0.00066 0.000001000.00000 153 D79 0.03648 -0.00333 0.000001000.00000 154 D80 -0.05824 -0.01205 0.000001000.00000 155 D81 0.09033 -0.01664 0.000001000.00000 156 D82 -0.00439 -0.02536 0.000001000.00000 157 D83 -0.01801 0.10706 0.000001000.00000 158 D84 -0.11273 0.09834 0.000001000.00000 159 D85 -0.15737 0.04202 0.000001000.00000 160 D86 -0.07362 0.04985 0.000001000.00000 RFO step: Lambda0=1.682639443D-03 Lambda=-8.44204982D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04673865 RMS(Int)= 0.00698091 Iteration 2 RMS(Cart)= 0.00704202 RMS(Int)= 0.00124616 Iteration 3 RMS(Cart)= 0.00010863 RMS(Int)= 0.00124253 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00124253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62132 -0.00052 0.00000 -0.01528 -0.01495 2.60637 R2 2.03180 -0.00077 0.00000 -0.00149 -0.00149 2.03031 R3 2.85861 0.00403 0.00000 0.00478 0.00446 2.86307 R4 4.08283 -0.00101 0.00000 0.08910 0.08915 4.17198 R5 2.62099 -0.00050 0.00000 -0.01522 -0.01487 2.60612 R6 2.03176 -0.00078 0.00000 -0.00148 -0.00148 2.03028 R7 2.85822 0.00405 0.00000 0.00475 0.00441 2.86263 R8 4.08614 -0.00110 0.00000 0.09040 0.09045 4.17659 R9 2.65670 -0.02506 0.00000 0.01207 0.01278 2.66948 R10 2.02828 -0.00009 0.00000 0.00025 0.00025 2.02853 R11 2.02829 -0.00010 0.00000 0.00025 0.00025 2.02854 R12 2.03950 -0.00150 0.00000 0.00012 0.00012 2.03962 R13 2.04937 0.00014 0.00000 0.00007 0.00007 2.04944 R14 3.05811 -0.02874 0.00000 -0.06267 -0.06354 2.99457 R15 2.04940 0.00014 0.00000 0.00008 0.00008 2.04948 R16 2.03965 -0.00144 0.00000 -0.00001 -0.00001 2.03964 R17 2.79600 0.00084 0.00000 0.00207 0.00204 2.79803 R18 2.62826 0.00371 0.00000 0.00267 0.00273 2.63099 R19 2.25176 0.00073 0.00000 -0.00056 -0.00056 2.25120 R20 2.63890 -0.00292 0.00000 -0.03317 -0.03309 2.60581 R21 2.00891 -0.00001 0.00000 0.00003 0.00003 2.00894 R22 2.79580 0.00085 0.00000 0.00194 0.00192 2.79772 R23 2.00885 0.00001 0.00000 0.00002 0.00002 2.00887 R24 2.62857 0.00364 0.00000 0.00274 0.00282 2.63138 R25 2.25180 0.00073 0.00000 -0.00056 -0.00056 2.25124 A1 2.10298 -0.00101 0.00000 -0.00197 -0.00167 2.10132 A2 2.08242 -0.00146 0.00000 0.00344 0.00361 2.08603 A3 1.64877 0.00146 0.00000 0.00477 0.00425 1.65302 A4 2.02043 0.00090 0.00000 -0.00254 -0.00302 2.01741 A5 1.68766 -0.00102 0.00000 -0.00071 -0.00064 1.68702 A6 1.74603 0.00333 0.00000 -0.00163 -0.00116 1.74487 A7 2.10292 -0.00101 0.00000 -0.00172 -0.00143 2.10149 A8 2.08199 -0.00148 0.00000 0.00387 0.00405 2.08604 A9 1.64979 0.00147 0.00000 0.00401 0.00350 1.65329 A10 2.02117 0.00091 0.00000 -0.00286 -0.00333 2.01784 A11 1.68680 -0.00101 0.00000 -0.00072 -0.00065 1.68615 A12 1.74522 0.00332 0.00000 -0.00173 -0.00126 1.74396 A13 2.07218 0.00007 0.00000 -0.00637 -0.00670 2.06547 A14 2.08879 0.00073 0.00000 -0.00666 -0.00703 2.08176 A15 2.07433 -0.00015 0.00000 -0.00142 -0.00181 2.07251 A16 2.07219 0.00007 0.00000 -0.00621 -0.00654 2.06564 A17 2.08853 0.00074 0.00000 -0.00640 -0.00675 2.08178 A18 2.07433 -0.00016 0.00000 -0.00126 -0.00160 2.07273 A19 1.94129 0.00197 0.00000 0.00459 0.00451 1.94580 A20 1.84492 0.00254 0.00000 0.00513 0.00510 1.85002 A21 1.95049 0.00009 0.00000 0.00520 0.00534 1.95583 A22 1.84874 0.00106 0.00000 0.00105 0.00103 1.84977 A23 1.96109 -0.00187 0.00000 0.00263 0.00238 1.96348 A24 1.91052 -0.00360 0.00000 -0.01943 -0.01932 1.89121 A25 1.95026 0.00011 0.00000 0.00521 0.00534 1.95560 A26 1.84487 0.00251 0.00000 0.00527 0.00524 1.85011 A27 1.94104 0.00196 0.00000 0.00443 0.00435 1.94539 A28 1.91036 -0.00360 0.00000 -0.01919 -0.01907 1.89129 A29 1.96156 -0.00186 0.00000 0.00233 0.00209 1.96366 A30 1.84894 0.00107 0.00000 0.00118 0.00116 1.85010 A31 1.85972 -0.00014 0.00000 0.01448 0.00784 1.86756 A32 2.29303 -0.00127 0.00000 -0.00498 -0.00253 2.29050 A33 2.13043 0.00141 0.00000 -0.00929 -0.00677 2.12366 A34 1.66658 0.00356 0.00000 0.01979 0.02081 1.68739 A35 1.88679 -0.00280 0.00000 -0.00681 -0.00671 1.88008 A36 1.55828 0.00244 0.00000 0.00780 0.00712 1.56540 A37 1.87298 0.00113 0.00000 0.01137 0.00881 1.88180 A38 2.09230 -0.00151 0.00000 0.00222 0.00350 2.09580 A39 2.22979 -0.00104 0.00000 -0.02184 -0.02092 2.20887 A40 1.88649 -0.00278 0.00000 -0.00711 -0.00702 1.87947 A41 1.66930 0.00349 0.00000 0.01877 0.01984 1.68913 A42 1.55535 0.00246 0.00000 0.00773 0.00701 1.56236 A43 1.87281 0.00118 0.00000 0.01136 0.00879 1.88160 A44 2.23016 -0.00106 0.00000 -0.02181 -0.02087 2.20929 A45 2.09259 -0.00154 0.00000 0.00281 0.00411 2.09670 A46 1.86007 -0.00015 0.00000 0.01422 0.00766 1.86774 A47 2.29306 -0.00128 0.00000 -0.00481 -0.00231 2.29075 A48 2.13005 0.00143 0.00000 -0.00923 -0.00667 2.12338 A49 1.91751 -0.00150 0.00000 0.01605 0.00697 1.92449 D1 2.91464 0.00187 0.00000 0.00963 0.00976 2.92440 D2 0.10496 -0.00028 0.00000 0.05615 0.05611 0.16106 D3 -0.65663 -0.00208 0.00000 0.00620 0.00621 -0.65041 D4 2.81688 -0.00424 0.00000 0.05272 0.05256 2.86944 D5 1.16109 0.00236 0.00000 0.00791 0.00823 1.16932 D6 -1.64859 0.00021 0.00000 0.05443 0.05457 -1.59402 D7 2.81879 0.00104 0.00000 0.01079 0.01076 2.82955 D8 -1.46566 0.00466 0.00000 0.01712 0.01706 -1.44860 D9 0.61140 0.00192 0.00000 -0.00035 -0.00023 0.61117 D10 -0.73276 -0.00316 0.00000 0.00757 0.00760 -0.72517 D11 1.26597 0.00046 0.00000 0.01389 0.01390 1.27987 D12 -2.94016 -0.00227 0.00000 -0.00357 -0.00339 -2.94354 D13 1.05670 -0.00229 0.00000 0.00515 0.00538 1.06208 D14 3.05543 0.00133 0.00000 0.01147 0.01169 3.06712 D15 -1.15069 -0.00141 0.00000 -0.00600 -0.00560 -1.15630 D16 -2.93741 -0.00206 0.00000 -0.02345 -0.02162 -2.95903 D17 -1.01334 -0.00010 0.00000 -0.00514 -0.00568 -1.01903 D18 1.25218 -0.00094 0.00000 -0.02730 -0.02706 1.22511 D19 1.22622 -0.00113 0.00000 -0.02221 -0.02061 1.20561 D20 -3.13290 0.00083 0.00000 -0.00390 -0.00467 -3.13757 D21 -0.86738 -0.00001 0.00000 -0.02606 -0.02605 -0.89343 D22 -0.82845 -0.00255 0.00000 -0.01900 -0.01704 -0.84549 D23 1.09561 -0.00059 0.00000 -0.00070 -0.00110 1.09452 D24 -2.92206 -0.00143 0.00000 -0.02286 -0.02248 -2.94453 D25 -2.91405 -0.00188 0.00000 -0.00842 -0.00855 -2.92260 D26 -0.10355 0.00026 0.00000 -0.05700 -0.05694 -0.16050 D27 0.65638 0.00208 0.00000 -0.00588 -0.00589 0.65049 D28 -2.81631 0.00422 0.00000 -0.05446 -0.05428 -2.87060 D29 -1.16091 -0.00235 0.00000 -0.00713 -0.00743 -1.16834 D30 1.64959 -0.00021 0.00000 -0.05571 -0.05583 1.59376 D31 -0.61685 -0.00189 0.00000 0.00292 0.00280 -0.61405 D32 1.45987 -0.00463 0.00000 -0.01416 -0.01411 1.44576 D33 -2.82449 -0.00103 0.00000 -0.00769 -0.00765 -2.83215 D34 2.93408 0.00231 0.00000 0.00517 0.00499 2.93908 D35 -1.27239 -0.00043 0.00000 -0.01191 -0.01192 -1.28430 D36 0.72644 0.00317 0.00000 -0.00545 -0.00546 0.72097 D37 1.14583 0.00144 0.00000 0.00774 0.00735 1.15319 D38 -3.06064 -0.00131 0.00000 -0.00935 -0.00956 -3.07019 D39 -1.06181 0.00229 0.00000 -0.00288 -0.00310 -1.06491 D40 1.00417 0.00013 0.00000 0.00895 0.00952 1.01369 D41 2.92902 0.00211 0.00000 0.02678 0.02498 2.95400 D42 -1.26047 0.00095 0.00000 0.03116 0.03094 -1.22953 D43 3.12371 -0.00080 0.00000 0.00782 0.00861 3.13231 D44 -1.23463 0.00119 0.00000 0.02566 0.02407 -1.21056 D45 0.85907 0.00003 0.00000 0.03003 0.03002 0.88909 D46 -1.10444 0.00063 0.00000 0.00428 0.00470 -1.09975 D47 0.82041 0.00261 0.00000 0.02211 0.02016 0.84057 D48 2.91410 0.00146 0.00000 0.02648 0.02611 2.94022 D49 0.00165 -0.00003 0.00000 -0.00089 -0.00088 0.00077 D50 2.81406 0.00228 0.00000 -0.04801 -0.04796 2.76610 D51 -2.81162 -0.00232 0.00000 0.04827 0.04825 -2.76336 D52 0.00079 -0.00001 0.00000 0.00116 0.00117 0.00196 D53 0.00378 -0.00003 0.00000 -0.00190 -0.00190 0.00188 D54 -2.03368 -0.00094 0.00000 0.00049 0.00041 -2.03326 D55 2.20019 0.00120 0.00000 0.01002 0.00994 2.21013 D56 -2.19278 -0.00126 0.00000 -0.01427 -0.01418 -2.20696 D57 2.05295 -0.00217 0.00000 -0.01187 -0.01187 2.04108 D58 0.00364 -0.00002 0.00000 -0.00235 -0.00235 0.00129 D59 2.04153 0.00090 0.00000 -0.00462 -0.00453 2.03700 D60 0.00407 -0.00001 0.00000 -0.00223 -0.00223 0.00185 D61 -2.04524 0.00214 0.00000 0.00730 0.00730 -2.03794 D62 1.77296 -0.00057 0.00000 0.13218 0.13274 1.90570 D63 -0.16285 0.00086 0.00000 0.12962 0.12998 -0.03287 D64 -2.89872 0.00413 0.00000 0.15295 0.15364 -2.74509 D65 -1.37252 -0.00033 0.00000 0.19524 0.19553 -1.17699 D66 2.97486 0.00110 0.00000 0.19267 0.19276 -3.11557 D67 0.23898 0.00438 0.00000 0.21600 0.21642 0.45540 D68 0.26993 -0.00185 0.00000 -0.21714 -0.21674 0.05319 D69 -2.86822 -0.00206 0.00000 -0.27298 -0.27222 -3.14044 D70 0.00541 -0.00004 0.00000 -0.00237 -0.00233 0.00308 D71 -1.77707 -0.00335 0.00000 -0.02521 -0.02537 -1.80244 D72 1.81096 0.00034 0.00000 -0.00939 -0.00948 1.80148 D73 1.78504 0.00331 0.00000 0.02173 0.02193 1.80697 D74 0.00256 0.00000 0.00000 -0.00111 -0.00111 0.00145 D75 -2.69260 0.00370 0.00000 0.01471 0.01478 -2.67782 D76 -1.80420 -0.00038 0.00000 0.00439 0.00452 -1.79968 D77 2.69650 -0.00369 0.00000 -0.01845 -0.01852 2.67798 D78 0.00134 0.00001 0.00000 -0.00263 -0.00263 -0.00129 D79 -1.77784 0.00055 0.00000 -0.12969 -0.13024 -1.90808 D80 1.36724 0.00034 0.00000 -0.18932 -0.18960 1.17764 D81 0.15861 -0.00086 0.00000 -0.12779 -0.12814 0.03047 D82 -2.97949 -0.00107 0.00000 -0.18741 -0.18750 3.11619 D83 2.89562 -0.00414 0.00000 -0.14987 -0.15054 2.74509 D84 -0.24248 -0.00435 0.00000 -0.20949 -0.20990 -0.45238 D85 -0.26842 0.00185 0.00000 0.21649 0.21609 -0.05233 D86 2.87009 0.00203 0.00000 0.26927 0.26853 3.13861 Item Value Threshold Converged? Maximum Force 0.028736 0.000450 NO RMS Force 0.003589 0.000300 NO Maximum Displacement 0.352793 0.001800 NO RMS Displacement 0.049176 0.001200 NO Predicted change in Energy=-5.157469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016460 1.363600 0.010318 2 6 0 -1.015136 -1.358743 0.006890 3 6 0 -1.965052 -0.703532 -0.748274 4 6 0 -1.966045 0.709096 -0.746115 5 1 0 -0.854827 2.418458 -0.114093 6 1 0 -0.850503 -2.412638 -0.121542 7 1 0 -2.432977 -1.218868 -1.565449 8 1 0 -2.436240 1.226476 -1.560701 9 6 0 -0.608673 0.793013 1.353296 10 1 0 0.330534 1.205268 1.689255 11 1 0 -1.355196 1.134210 2.062144 12 6 0 -0.609392 -0.791646 1.351696 13 1 0 -1.357526 -1.133686 2.058465 14 1 0 0.328947 -1.205613 1.688011 15 6 0 1.755626 1.152168 -0.302337 16 6 0 0.689014 0.696114 -1.222499 17 6 0 0.692727 -0.682815 -1.222380 18 6 0 1.760392 -1.132631 -0.300637 19 8 0 2.332223 0.011502 0.249758 20 1 0 0.359140 1.328385 -2.010896 21 1 0 0.365364 -1.317330 -2.009970 22 8 0 2.096179 2.245994 0.024345 23 8 0 2.107094 -2.224374 0.026632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.722346 0.000000 3 C 2.397566 1.379099 0.000000 4 C 1.379232 2.397333 1.412629 0.000000 5 H 1.074396 3.782537 3.373663 2.134520 0.000000 6 H 3.782183 1.074380 2.134492 3.373388 4.831104 7 H 3.340465 2.121812 1.073453 2.146247 4.222219 8 H 2.121952 3.340694 2.146389 1.073459 2.452419 9 C 1.515074 2.570618 2.914790 2.501405 2.203609 10 H 2.158307 3.348931 3.854190 3.384005 2.475677 11 H 2.092212 3.248773 3.412868 2.905199 2.575979 12 C 2.571009 1.514837 2.501090 2.914369 3.537449 13 H 3.247718 2.092090 2.903774 3.410544 4.194096 14 H 3.350467 2.157818 3.383785 3.854617 4.216965 15 C 2.797662 3.751988 4.181617 3.774134 2.907471 16 C 2.207717 2.939041 3.037757 2.697489 2.564854 17 C 2.937461 2.210154 2.699814 3.038637 3.638834 18 C 3.746834 2.801652 3.776697 4.180519 4.414114 19 O 3.619279 3.625103 4.469218 4.466935 4.010375 20 H 2.445163 3.630530 3.335381 2.718396 2.501966 21 H 3.630205 2.444426 2.720196 3.337544 4.363408 22 O 3.235326 4.761798 5.078409 4.411046 2.959281 23 O 4.757143 3.240066 4.415406 5.078665 5.508962 6 7 8 9 10 6 H 0.000000 7 H 2.452383 0.000000 8 H 4.222427 2.445351 0.000000 9 C 3.536923 3.986831 3.466881 0.000000 10 H 4.214627 4.909840 4.268220 1.079321 0.000000 11 H 4.195632 4.456234 3.781821 1.084517 1.727941 12 C 2.203674 3.466658 3.986508 1.584660 2.232728 13 H 2.577832 3.781085 4.453352 2.184082 2.908018 14 H 2.474367 4.267716 4.910748 2.232862 2.410883 15 C 4.419551 4.976108 4.377298 2.908612 2.449520 16 C 3.639583 3.678532 3.187927 2.885844 2.977592 17 C 2.566260 3.189840 3.681071 3.241267 3.489077 18 C 2.913291 4.380814 4.976431 3.472185 3.386729 19 O 4.017968 5.245562 5.243297 3.236885 2.739341 20 H 4.362126 3.805632 2.833233 3.541337 3.702309 21 H 2.498838 2.835138 3.810745 4.088258 4.477609 22 O 5.514261 5.919963 4.908626 3.345667 2.640556 23 O 2.967285 4.915080 5.921982 4.270837 4.205107 11 12 13 14 15 11 H 0.000000 12 C 2.184006 0.000000 13 H 2.267900 1.084536 0.000000 14 H 2.907075 1.079332 1.728179 0.000000 15 C 3.907468 3.479590 4.526613 3.399416 0.000000 16 C 3.893533 3.244344 4.277992 3.495323 1.480656 17 C 4.275940 2.886732 3.894966 2.979266 2.311577 18 C 4.519755 2.909011 3.909830 2.451342 2.284804 19 O 4.259375 3.242285 4.265808 2.750101 1.392261 20 H 4.423382 4.091406 5.056523 4.483745 2.213684 21 H 5.054947 3.539391 4.422017 3.699847 3.308664 22 O 4.159408 4.278929 5.242896 4.219536 1.191283 23 O 5.235537 3.344816 4.161915 2.638154 3.410686 16 17 18 19 20 16 C 0.000000 17 C 1.378934 0.000000 18 C 2.311274 1.480491 0.000000 19 O 2.310058 2.310241 1.392468 0.000000 20 H 1.063086 2.185855 3.308336 3.276857 0.000000 21 H 2.186051 1.063050 2.214055 3.277301 2.645722 22 O 2.436567 3.478781 3.410787 2.258203 2.828695 23 O 3.478581 2.436569 1.191306 2.258231 4.452971 21 22 23 21 H 0.000000 22 O 4.453250 0.000000 23 O 2.829152 4.470381 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 1.336645 -1.362824 0.112239 2 6 0 1.346051 1.359499 0.106085 3 6 0 2.299656 0.699789 -0.640464 4 6 0 2.295079 -0.712829 -0.636888 5 1 0 1.171912 -2.417167 -0.012466 6 1 0 1.186640 2.413898 -0.024769 7 1 0 2.776410 1.212443 -1.454215 8 1 0 2.770021 -1.232888 -1.447001 9 6 0 0.919906 -0.789259 1.451193 10 1 0 -0.023687 -1.197481 1.779706 11 1 0 1.659137 -1.132651 2.166593 12 6 0 0.926867 0.795383 1.448019 13 1 0 1.670412 1.135214 2.160671 14 1 0 -0.012613 1.213374 1.776071 15 6 0 -1.431881 -1.140842 -0.223773 16 6 0 -0.355839 -0.689924 -1.135447 17 6 0 -0.354132 0.689008 -1.136734 18 6 0 -1.427680 1.143958 -0.224391 19 8 0 -2.008579 0.002644 0.322349 20 1 0 -0.021882 -1.324295 -1.920430 21 1 0 -0.017713 1.321423 -1.922195 22 8 0 -1.779447 -2.232987 0.101144 23 8 0 -1.772808 2.237389 0.098881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2031759 0.9135354 0.6933048 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 826.1713557041 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000785 -0.005307 -0.001108 Ang= -0.63 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) = -605.601343425 A.U. after 16 cycles NFock= 16 Conv=0.74D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001770357 -0.001806505 -0.001441943 2 6 0.001844307 0.001783698 -0.001498761 3 6 0.007404970 0.017415278 -0.003583653 4 6 0.007263476 -0.017362758 -0.003531230 5 1 -0.001300531 -0.000165452 -0.000292900 6 1 -0.001362158 0.000147733 -0.000253591 7 1 -0.004866320 -0.000232447 0.002966971 8 1 -0.004791462 0.000198697 0.002940416 9 6 -0.002296068 -0.009300543 0.001931013 10 1 0.000838470 -0.001743316 -0.000966699 11 1 -0.000295088 -0.001436612 0.000592079 12 6 -0.002275622 0.009317170 0.001937110 13 1 -0.000272363 0.001431634 0.000609000 14 1 0.000846170 0.001750535 -0.000941121 15 6 0.000375191 0.001698642 0.002397163 16 6 -0.004104859 0.002882814 0.002411203 17 6 -0.004258205 -0.002833278 0.002593404 18 6 0.000656131 -0.001773154 0.002093949 19 8 -0.002172463 -0.000017317 0.000047226 20 1 0.002699280 -0.000187903 -0.001511572 21 1 0.002779212 0.000199661 -0.001533091 22 8 0.000819951 0.002216477 -0.002546342 23 8 0.000697624 -0.002183055 -0.002418634 ------------------------------------------------------------------- Cartesian Forces: Max 0.017415278 RMS 0.004094324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016214389 RMS 0.001992670 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 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09400 0.00312 0.00481 0.00502 0.01004 Eigenvalues --- 0.01052 0.01140 0.01578 0.01735 0.02301 Eigenvalues --- 0.02666 0.02679 0.03109 0.03230 0.03347 Eigenvalues --- 0.04215 0.04648 0.04910 0.05260 0.06982 Eigenvalues --- 0.07052 0.07246 0.07359 0.07528 0.08309 Eigenvalues --- 0.08517 0.09000 0.09397 0.09862 0.10588 Eigenvalues --- 0.11397 0.12266 0.13011 0.13534 0.15096 Eigenvalues --- 0.15100 0.19470 0.19882 0.22142 0.24951 Eigenvalues --- 0.24989 0.25780 0.27172 0.28409 0.29497 Eigenvalues --- 0.29580 0.30221 0.32710 0.34695 0.35605 Eigenvalues --- 0.35815 0.35825 0.35879 0.35885 0.35950 Eigenvalues --- 0.36021 0.36067 0.37070 0.37078 0.56862 Eigenvalues --- 0.58482 1.10341 1.109911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R20 R9 R5 1 0.53502 0.53436 -0.20084 0.16872 -0.16585 R1 D75 D77 D67 D4 1 -0.16581 -0.13540 0.13533 -0.12969 0.12950 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02184 -0.16581 -0.00742 -0.09400 2 R2 0.00076 -0.00162 -0.00003 0.00312 3 R3 0.00360 -0.00342 0.00001 0.00481 4 R4 -0.42755 0.53436 0.00000 0.00502 5 R5 0.02179 -0.16585 -0.00014 0.01004 6 R6 0.00076 -0.00156 -0.00217 0.01052 7 R7 0.00345 -0.00345 0.00001 0.01140 8 R8 -0.43055 0.53502 0.00367 0.01578 9 R9 -0.21973 0.16872 0.00479 0.01735 10 R10 -0.00031 0.00236 0.00000 0.02301 11 R11 -0.00031 0.00235 -0.00433 0.02666 12 R12 0.00055 0.00089 -0.00036 0.02679 13 R13 -0.00044 0.00140 0.00137 0.03109 14 R14 -0.24593 -0.01288 -0.00018 0.03230 15 R15 -0.00044 0.00135 0.00001 0.03347 16 R16 0.00055 0.00094 -0.00375 0.04215 17 R17 0.00206 0.00901 0.00292 0.04648 18 R18 0.06310 -0.00985 -0.00003 0.04910 19 R19 -0.00027 -0.01030 0.00171 0.05260 20 R20 0.01180 -0.20084 -0.00011 0.06982 21 R21 0.00250 -0.00671 0.00192 0.07052 22 R22 0.00217 0.00893 -0.00184 0.07246 23 R23 0.00251 -0.00675 0.00001 0.07359 24 R24 0.06312 -0.00972 0.00008 0.07528 25 R25 -0.00027 -0.01033 0.00004 0.08309 26 A1 0.05358 -0.00235 0.00055 0.08517 27 A2 -0.13935 0.04568 0.00001 0.09000 28 A3 0.00234 -0.04626 0.00103 0.09397 29 A4 0.05343 0.00508 0.00283 0.09862 30 A5 0.04982 -0.01644 0.00005 0.10588 31 A6 0.02756 -0.05335 -0.00187 0.11397 32 A7 0.05342 -0.00249 -0.00215 0.12266 33 A8 -0.13914 0.04595 -0.00002 0.13011 34 A9 0.00348 -0.04672 -0.00002 0.13534 35 A10 0.05356 0.00475 0.00224 0.15096 36 A11 0.04756 -0.01595 0.00069 0.15100 37 A12 0.02854 -0.05336 -0.00439 0.19470 38 A13 0.04549 0.00942 -0.00004 0.19882 39 A14 -0.00547 0.00366 0.00288 0.22142 40 A15 -0.03485 -0.01616 0.00012 0.24951 41 A16 0.04555 0.00927 0.00237 0.24989 42 A17 -0.00556 0.00365 -0.00003 0.25780 43 A18 -0.03487 -0.01635 0.00064 0.27172 44 A19 -0.00283 0.00809 0.00002 0.28409 45 A20 0.00146 -0.00260 0.00006 0.29497 46 A21 0.04780 0.01312 0.00704 0.29580 47 A22 0.00097 -0.00602 0.00224 0.30221 48 A23 -0.04287 -0.00227 0.00867 0.32710 49 A24 -0.00470 -0.01235 -0.01454 0.34695 50 A25 0.04759 0.01310 -0.00001 0.35605 51 A26 0.00151 -0.00274 0.00321 0.35815 52 A27 -0.00273 0.00835 0.00004 0.35825 53 A28 -0.00464 -0.01237 -0.00512 0.35879 54 A29 -0.04280 -0.00231 -0.00003 0.35885 55 A30 0.00092 -0.00605 0.00597 0.35950 56 A31 -0.06112 0.01585 0.00000 0.36021 57 A32 0.00297 0.01174 0.00154 0.36067 58 A33 0.05323 -0.02706 -0.00002 0.37070 59 A34 0.02823 -0.03367 -0.00077 0.37078 60 A35 0.03378 -0.00873 0.00266 0.56862 61 A36 0.03271 -0.08222 0.00003 0.58482 62 A37 0.03090 0.01602 -0.00002 1.10341 63 A38 -0.12756 0.00891 0.00234 1.10991 64 A39 0.04475 0.03464 0.000001000.00000 65 A40 0.03134 -0.00893 0.000001000.00000 66 A41 0.02913 -0.03377 0.000001000.00000 67 A42 0.03436 -0.08200 0.000001000.00000 68 A43 0.03067 0.01607 0.000001000.00000 69 A44 0.04487 0.03432 0.000001000.00000 70 A45 -0.12719 0.00889 0.000001000.00000 71 A46 -0.06094 0.01579 0.000001000.00000 72 A47 0.00300 0.01178 0.000001000.00000 73 A48 0.05327 -0.02714 0.000001000.00000 74 A49 0.04890 -0.06236 0.000001000.00000 75 D1 0.01455 -0.01204 0.000001000.00000 76 D2 0.00736 0.00135 0.000001000.00000 77 D3 -0.05759 0.11611 0.000001000.00000 78 D4 -0.06477 0.12950 0.000001000.00000 79 D5 -0.05579 0.03606 0.000001000.00000 80 D6 -0.06297 0.04944 0.000001000.00000 81 D7 0.02798 -0.09317 0.000001000.00000 82 D8 0.02855 -0.09774 0.000001000.00000 83 D9 0.04960 -0.10714 0.000001000.00000 84 D10 -0.03783 0.02661 0.000001000.00000 85 D11 -0.03726 0.02204 0.000001000.00000 86 D12 -0.01621 0.01264 0.000001000.00000 87 D13 0.04903 -0.01899 0.000001000.00000 88 D14 0.04960 -0.02356 0.000001000.00000 89 D15 0.07066 -0.03296 0.000001000.00000 90 D16 0.00817 -0.01441 0.000001000.00000 91 D17 0.06088 -0.01236 0.000001000.00000 92 D18 0.13075 -0.01042 0.000001000.00000 93 D19 -0.05532 -0.00061 0.000001000.00000 94 D20 -0.00261 0.00144 0.000001000.00000 95 D21 0.06727 0.00339 0.000001000.00000 96 D22 -0.12993 0.01029 0.000001000.00000 97 D23 -0.07722 0.01234 0.000001000.00000 98 D24 -0.00734 0.01428 0.000001000.00000 99 D25 -0.01462 0.01124 0.000001000.00000 100 D26 -0.00735 -0.00110 0.000001000.00000 101 D27 0.05745 -0.11687 0.000001000.00000 102 D28 0.06472 -0.12921 0.000001000.00000 103 D29 0.05373 -0.03659 0.000001000.00000 104 D30 0.06100 -0.04894 0.000001000.00000 105 D31 -0.04930 0.10767 0.000001000.00000 106 D32 -0.02826 0.09814 0.000001000.00000 107 D33 -0.02767 0.09358 0.000001000.00000 108 D34 0.01654 -0.01214 0.000001000.00000 109 D35 0.03758 -0.02166 0.000001000.00000 110 D36 0.03817 -0.02622 0.000001000.00000 111 D37 -0.06820 0.03299 0.000001000.00000 112 D38 -0.04716 0.02347 0.000001000.00000 113 D39 -0.04656 0.01891 0.000001000.00000 114 D40 -0.06006 0.01212 0.000001000.00000 115 D41 -0.00778 0.01412 0.000001000.00000 116 D42 -0.12979 0.01019 0.000001000.00000 117 D43 0.00308 -0.00179 0.000001000.00000 118 D44 0.05536 0.00021 0.000001000.00000 119 D45 -0.06665 -0.00373 0.000001000.00000 120 D46 0.07732 -0.01280 0.000001000.00000 121 D47 0.12959 -0.01079 0.000001000.00000 122 D48 0.00758 -0.01473 0.000001000.00000 123 D49 0.00003 0.00049 0.000001000.00000 124 D50 0.01350 -0.00846 0.000001000.00000 125 D51 -0.01357 0.00843 0.000001000.00000 126 D52 -0.00009 -0.00052 0.000001000.00000 127 D53 -0.00013 -0.00017 0.000001000.00000 128 D54 -0.02643 0.00332 0.000001000.00000 129 D55 0.00029 0.01993 0.000001000.00000 130 D56 -0.00052 -0.01999 0.000001000.00000 131 D57 -0.02682 -0.01650 0.000001000.00000 132 D58 -0.00010 0.00012 0.000001000.00000 133 D59 0.02618 -0.00346 0.000001000.00000 134 D60 -0.00012 0.00002 0.000001000.00000 135 D61 0.02660 0.01664 0.000001000.00000 136 D62 -0.05880 -0.00595 0.000001000.00000 137 D63 -0.11398 0.01260 0.000001000.00000 138 D64 -0.02362 -0.12022 0.000001000.00000 139 D65 0.03851 -0.01542 0.000001000.00000 140 D66 -0.01667 0.00313 0.000001000.00000 141 D67 0.07369 -0.12969 0.000001000.00000 142 D68 0.19139 -0.02379 0.000001000.00000 143 D69 0.10387 -0.01402 0.000001000.00000 144 D70 -0.00009 -0.00009 0.000001000.00000 145 D71 -0.05803 0.03505 0.000001000.00000 146 D72 0.09461 -0.10044 0.000001000.00000 147 D73 0.05792 -0.03506 0.000001000.00000 148 D74 -0.00003 0.00008 0.000001000.00000 149 D75 0.15261 -0.13540 0.000001000.00000 150 D76 -0.09483 0.10019 0.000001000.00000 151 D77 -0.15277 0.13533 0.000001000.00000 152 D78 -0.00013 -0.00015 0.000001000.00000 153 D79 0.06123 0.00599 0.000001000.00000 154 D80 -0.03626 0.01442 0.000001000.00000 155 D81 0.11414 -0.01279 0.000001000.00000 156 D82 0.01666 -0.00436 0.000001000.00000 157 D83 0.02353 0.12014 0.000001000.00000 158 D84 -0.07396 0.12857 0.000001000.00000 159 D85 -0.19150 0.02380 0.000001000.00000 160 D86 -0.10393 0.01502 0.000001000.00000 RFO step: Lambda0=5.818319189D-04 Lambda=-4.84223616D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02324647 RMS(Int)= 0.00082741 Iteration 2 RMS(Cart)= 0.00074828 RMS(Int)= 0.00041507 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00041507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60637 -0.00094 0.00000 -0.01010 -0.00987 2.59650 R2 2.03031 -0.00032 0.00000 -0.00123 -0.00123 2.02908 R3 2.86307 0.00076 0.00000 0.00557 0.00545 2.86852 R4 4.17198 -0.00215 0.00000 0.05537 0.05532 4.22730 R5 2.60612 -0.00093 0.00000 -0.01008 -0.00984 2.59628 R6 2.03028 -0.00032 0.00000 -0.00124 -0.00124 2.02904 R7 2.86263 0.00080 0.00000 0.00586 0.00573 2.86836 R8 4.17659 -0.00216 0.00000 0.05499 0.05494 4.23152 R9 2.66948 -0.01621 0.00000 -0.05632 -0.05584 2.61364 R10 2.02853 -0.00003 0.00000 -0.00008 -0.00008 2.02845 R11 2.02854 -0.00004 0.00000 -0.00009 -0.00009 2.02845 R12 2.03962 -0.00024 0.00000 -0.00137 -0.00137 2.03825 R13 2.04944 0.00014 0.00000 0.00062 0.00062 2.05006 R14 2.99457 -0.01290 0.00000 -0.04960 -0.04992 2.94466 R15 2.04948 0.00013 0.00000 0.00062 0.00062 2.05009 R16 2.03964 -0.00023 0.00000 -0.00127 -0.00127 2.03837 R17 2.79803 0.00022 0.00000 0.00175 0.00178 2.79981 R18 2.63099 0.00224 0.00000 0.00693 0.00689 2.63788 R19 2.25120 0.00157 0.00000 0.00070 0.00070 2.25189 R20 2.60581 0.00086 0.00000 0.00149 0.00137 2.60718 R21 2.00894 0.00017 0.00000 -0.00069 -0.00069 2.00825 R22 2.79772 0.00021 0.00000 0.00176 0.00177 2.79949 R23 2.00887 0.00016 0.00000 -0.00067 -0.00067 2.00820 R24 2.63138 0.00221 0.00000 0.00685 0.00681 2.63819 R25 2.25124 0.00154 0.00000 0.00068 0.00068 2.25192 A1 2.10132 0.00039 0.00000 -0.00542 -0.00552 2.09580 A2 2.08603 -0.00134 0.00000 0.00159 0.00165 2.08769 A3 1.65302 0.00085 0.00000 -0.01125 -0.01119 1.64182 A4 2.01741 0.00051 0.00000 0.00719 0.00717 2.02458 A5 1.68702 -0.00031 0.00000 0.01607 0.01601 1.70303 A6 1.74487 0.00049 0.00000 -0.01288 -0.01284 1.73203 A7 2.10149 0.00039 0.00000 -0.00563 -0.00573 2.09576 A8 2.08604 -0.00135 0.00000 0.00154 0.00160 2.08764 A9 1.65329 0.00084 0.00000 -0.01154 -0.01148 1.64181 A10 2.01784 0.00052 0.00000 0.00717 0.00716 2.02500 A11 1.68615 -0.00028 0.00000 0.01720 0.01713 1.70329 A12 1.74396 0.00049 0.00000 -0.01307 -0.01302 1.73094 A13 2.06547 0.00119 0.00000 0.01129 0.01091 2.07639 A14 2.08176 0.00117 0.00000 0.01685 0.01438 2.09614 A15 2.07251 -0.00126 0.00000 0.00862 0.00603 2.07854 A16 2.06564 0.00118 0.00000 0.01113 0.01077 2.07641 A17 2.08178 0.00117 0.00000 0.01673 0.01429 2.09607 A18 2.07273 -0.00127 0.00000 0.00849 0.00594 2.07867 A19 1.94580 0.00009 0.00000 -0.00522 -0.00521 1.94060 A20 1.85002 0.00099 0.00000 0.00351 0.00351 1.85353 A21 1.95583 0.00013 0.00000 0.00567 0.00549 1.96132 A22 1.84977 0.00070 0.00000 0.00690 0.00692 1.85669 A23 1.96348 -0.00024 0.00000 -0.01437 -0.01431 1.94917 A24 1.89121 -0.00163 0.00000 0.00514 0.00513 1.89633 A25 1.95560 0.00011 0.00000 0.00595 0.00577 1.96138 A26 1.85011 0.00101 0.00000 0.00335 0.00334 1.85346 A27 1.94539 0.00011 0.00000 -0.00511 -0.00509 1.94030 A28 1.89129 -0.00163 0.00000 0.00494 0.00492 1.89621 A29 1.96366 -0.00024 0.00000 -0.01423 -0.01416 1.94950 A30 1.85010 0.00069 0.00000 0.00666 0.00668 1.85678 A31 1.86756 -0.00185 0.00000 -0.00518 -0.00540 1.86216 A32 2.29050 -0.00111 0.00000 -0.00372 -0.00378 2.28671 A33 2.12366 0.00300 0.00000 0.01032 0.01026 2.13393 A34 1.68739 0.00031 0.00000 0.00279 0.00280 1.69020 A35 1.88008 -0.00141 0.00000 -0.00634 -0.00640 1.87368 A36 1.56540 0.00191 0.00000 -0.00423 -0.00421 1.56119 A37 1.88180 0.00096 0.00000 0.00239 0.00233 1.88413 A38 2.09580 -0.00065 0.00000 -0.00173 -0.00174 2.09406 A39 2.20887 -0.00078 0.00000 0.00309 0.00314 2.21201 A40 1.87947 -0.00142 0.00000 -0.00612 -0.00617 1.87330 A41 1.68913 0.00031 0.00000 0.00274 0.00276 1.69190 A42 1.56236 0.00193 0.00000 -0.00354 -0.00353 1.55884 A43 1.88160 0.00100 0.00000 0.00265 0.00258 1.88418 A44 2.20929 -0.00078 0.00000 0.00304 0.00310 2.21239 A45 2.09670 -0.00070 0.00000 -0.00243 -0.00243 2.09426 A46 1.86774 -0.00186 0.00000 -0.00532 -0.00553 1.86220 A47 2.29075 -0.00112 0.00000 -0.00381 -0.00383 2.28692 A48 2.12338 0.00301 0.00000 0.01027 0.01026 2.13364 A49 1.92449 0.00172 0.00000 0.00312 0.00285 1.92734 D1 2.92440 0.00099 0.00000 0.02187 0.02210 2.94650 D2 0.16106 -0.00184 0.00000 -0.08443 -0.08463 0.07644 D3 -0.65041 -0.00002 0.00000 0.03245 0.03259 -0.61783 D4 2.86944 -0.00285 0.00000 -0.07385 -0.07415 2.79529 D5 1.16932 0.00076 0.00000 0.01091 0.01118 1.18050 D6 -1.59402 -0.00207 0.00000 -0.09539 -0.09555 -1.68957 D7 2.82955 -0.00055 0.00000 -0.05091 -0.05085 2.77869 D8 -1.44860 0.00089 0.00000 -0.04335 -0.04328 -1.49188 D9 0.61117 -0.00040 0.00000 -0.03193 -0.03189 0.57928 D10 -0.72517 -0.00151 0.00000 -0.04378 -0.04378 -0.76895 D11 1.27987 -0.00008 0.00000 -0.03622 -0.03621 1.24366 D12 -2.94354 -0.00136 0.00000 -0.02480 -0.02482 -2.96836 D13 1.06208 -0.00146 0.00000 -0.03014 -0.03025 1.03183 D14 3.06712 -0.00002 0.00000 -0.02258 -0.02268 3.04443 D15 -1.15630 -0.00131 0.00000 -0.01116 -0.01129 -1.16758 D16 -2.95903 0.00042 0.00000 0.00418 0.00398 -2.95505 D17 -1.01903 0.00123 0.00000 0.00627 0.00597 -1.01305 D18 1.22511 0.00081 0.00000 0.00632 0.00613 1.23124 D19 1.20561 -0.00009 0.00000 0.00912 0.00912 1.21473 D20 -3.13757 0.00072 0.00000 0.01121 0.01112 -3.12645 D21 -0.89343 0.00030 0.00000 0.01126 0.01127 -0.88216 D22 -0.84549 -0.00065 0.00000 0.00035 0.00051 -0.84498 D23 1.09452 0.00016 0.00000 0.00244 0.00250 1.09702 D24 -2.94453 -0.00026 0.00000 0.00249 0.00265 -2.94188 D25 -2.92260 -0.00103 0.00000 -0.02286 -0.02310 -2.94569 D26 -0.16050 0.00184 0.00000 0.08426 0.08446 -0.07604 D27 0.65049 0.00000 0.00000 -0.03274 -0.03287 0.61762 D28 -2.87060 0.00286 0.00000 0.07438 0.07468 -2.79591 D29 -1.16834 -0.00077 0.00000 -0.01080 -0.01107 -1.17941 D30 1.59376 0.00209 0.00000 0.09632 0.09648 1.69025 D31 -0.61405 0.00041 0.00000 0.03348 0.03344 -0.58061 D32 1.44576 -0.00088 0.00000 0.04470 0.04463 1.49039 D33 -2.83215 0.00055 0.00000 0.05194 0.05188 -2.78027 D34 2.93908 0.00139 0.00000 0.02706 0.02707 2.96615 D35 -1.28430 0.00010 0.00000 0.03828 0.03827 -1.24603 D36 0.72097 0.00153 0.00000 0.04552 0.04552 0.76649 D37 1.15319 0.00131 0.00000 0.01224 0.01237 1.16556 D38 -3.07019 0.00002 0.00000 0.02346 0.02357 -3.04662 D39 -1.06491 0.00146 0.00000 0.03070 0.03082 -1.03410 D40 1.01369 -0.00124 0.00000 -0.00478 -0.00447 1.00921 D41 2.95400 -0.00039 0.00000 -0.00239 -0.00218 2.95182 D42 -1.22953 -0.00082 0.00000 -0.00515 -0.00495 -1.23448 D43 3.13231 -0.00073 0.00000 -0.00979 -0.00969 3.12262 D44 -1.21056 0.00012 0.00000 -0.00740 -0.00740 -1.21796 D45 0.88909 -0.00032 0.00000 -0.01016 -0.01017 0.87892 D46 -1.09975 -0.00015 0.00000 -0.00080 -0.00086 -1.10061 D47 0.84057 0.00069 0.00000 0.00159 0.00143 0.84200 D48 2.94022 0.00026 0.00000 -0.00117 -0.00133 2.93888 D49 0.00077 0.00001 0.00000 -0.00028 -0.00028 0.00050 D50 2.76610 0.00335 0.00000 0.10727 0.10720 2.87330 D51 -2.76336 -0.00338 0.00000 -0.10864 -0.10857 -2.87193 D52 0.00196 -0.00004 0.00000 -0.00109 -0.00109 0.00087 D53 0.00188 0.00000 0.00000 -0.00096 -0.00096 0.00092 D54 -2.03326 -0.00029 0.00000 -0.01152 -0.01152 -2.04478 D55 2.21013 0.00004 0.00000 -0.01456 -0.01454 2.19559 D56 -2.20696 -0.00004 0.00000 0.01314 0.01312 -2.19383 D57 2.04108 -0.00032 0.00000 0.00258 0.00257 2.04365 D58 0.00129 0.00001 0.00000 -0.00045 -0.00046 0.00083 D59 2.03700 0.00028 0.00000 0.00977 0.00976 2.04676 D60 0.00185 -0.00001 0.00000 -0.00079 -0.00079 0.00106 D61 -2.03794 0.00032 0.00000 -0.00383 -0.00382 -2.04176 D62 1.90570 -0.00131 0.00000 -0.02725 -0.02726 1.87845 D63 -0.03287 -0.00015 0.00000 -0.02209 -0.02203 -0.05490 D64 -2.74509 0.00099 0.00000 -0.03081 -0.03078 -2.77587 D65 -1.17699 -0.00224 0.00000 -0.05625 -0.05623 -1.23322 D66 -3.11557 -0.00108 0.00000 -0.05109 -0.05100 3.11662 D67 0.45540 0.00007 0.00000 -0.05981 -0.05976 0.39565 D68 0.05319 0.00033 0.00000 0.03805 0.03802 0.09121 D69 -3.14044 0.00100 0.00000 0.06317 0.06335 -3.07708 D70 0.00308 -0.00001 0.00000 -0.00094 -0.00093 0.00216 D71 -1.80244 -0.00019 0.00000 -0.00260 -0.00256 -1.80500 D72 1.80148 0.00101 0.00000 -0.00928 -0.00928 1.79220 D73 1.80697 0.00016 0.00000 0.00060 0.00056 1.80753 D74 0.00145 -0.00002 0.00000 -0.00107 -0.00107 0.00038 D75 -2.67782 0.00117 0.00000 -0.00774 -0.00779 -2.68561 D76 -1.79968 -0.00100 0.00000 0.00850 0.00851 -1.79117 D77 2.67798 -0.00118 0.00000 0.00683 0.00688 2.68486 D78 -0.00129 0.00002 0.00000 0.00016 0.00016 -0.00113 D79 -1.90808 0.00135 0.00000 0.02874 0.02874 -1.87934 D80 1.17764 0.00216 0.00000 0.05307 0.05306 1.23070 D81 0.03047 0.00019 0.00000 0.02387 0.02380 0.05427 D82 3.11619 0.00101 0.00000 0.04820 0.04812 -3.11887 D83 2.74509 -0.00097 0.00000 0.03163 0.03160 2.77669 D84 -0.45238 -0.00016 0.00000 0.05596 0.05592 -0.39646 D85 -0.05233 -0.00035 0.00000 -0.03870 -0.03866 -0.09099 D86 3.13861 -0.00092 0.00000 -0.05971 -0.05986 3.07875 Item Value Threshold Converged? Maximum Force 0.016214 0.000450 NO RMS Force 0.001993 0.000300 NO Maximum Displacement 0.097477 0.001800 NO RMS Displacement 0.023319 0.001200 NO Predicted change in Energy=-2.474344D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032001 1.359431 0.008038 2 6 0 -1.029960 -1.354550 0.004882 3 6 0 -1.952030 -0.688975 -0.766076 4 6 0 -1.953299 0.694103 -0.764260 5 1 0 -0.894875 2.417836 -0.109876 6 1 0 -0.890312 -2.412238 -0.116266 7 1 0 -2.484560 -1.210351 -1.538597 8 1 0 -2.487420 1.216649 -1.534889 9 6 0 -0.619142 0.780277 1.349053 10 1 0 0.330403 1.178647 1.670033 11 1 0 -1.354678 1.126257 2.067507 12 6 0 -0.618701 -0.777968 1.347398 13 1 0 -1.354840 -1.125764 2.064379 14 1 0 0.330738 -1.176834 1.668301 15 6 0 1.771244 1.155817 -0.290622 16 6 0 0.714731 0.696816 -1.222409 17 6 0 0.718108 -0.682839 -1.222797 18 6 0 1.776367 -1.137202 -0.290987 19 8 0 2.320585 0.010536 0.288267 20 1 0 0.388189 1.331924 -2.009417 21 1 0 0.393893 -1.319411 -2.009550 22 8 0 2.133810 2.252739 0.001509 23 8 0 2.142963 -2.232492 0.002296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713984 0.000000 3 C 2.375221 1.373892 0.000000 4 C 1.374007 2.375102 1.383080 0.000000 5 H 1.073745 3.776548 3.346708 2.125967 0.000000 6 H 3.776376 1.073724 2.125826 3.346519 4.830081 7 H 3.332535 2.125789 1.073410 2.123389 4.210948 8 H 2.125854 3.332588 2.123468 1.073410 2.451472 9 C 1.517956 2.555984 2.899839 2.500698 2.210452 10 H 2.156631 3.322711 3.825199 3.372812 2.490978 11 H 2.097594 3.242571 3.417761 2.926433 2.573051 12 C 2.556007 1.517871 2.500492 2.899525 3.523220 13 H 3.241752 2.097479 2.925559 3.416324 4.182828 14 H 3.323578 2.156397 3.372719 3.825518 4.193530 15 C 2.826454 3.773064 4.182355 3.782821 2.955259 16 C 2.236992 2.959441 3.039782 2.707081 2.605853 17 C 2.957821 2.239226 2.708924 3.040171 3.668037 18 C 3.769552 2.830239 3.785177 4.181874 4.450464 19 O 3.624622 3.629039 4.456030 4.454342 4.036434 20 H 2.467351 3.644953 3.332650 2.727598 2.536477 21 H 3.644178 2.467089 2.728925 3.333811 4.385966 22 O 3.289438 4.798124 5.092834 4.440744 3.035226 23 O 4.793990 3.292147 4.443176 5.092340 5.555771 6 7 8 9 10 6 H 0.000000 7 H 2.451364 0.000000 8 H 4.210946 2.427004 0.000000 9 C 3.523187 3.972519 3.463813 0.000000 10 H 4.192311 4.891486 4.267681 1.078593 0.000000 11 H 4.183951 4.443012 3.777371 1.084846 1.732117 12 C 2.210639 3.463719 3.972176 1.558246 2.198462 13 H 2.574104 3.776884 4.441212 2.164703 2.881990 14 H 2.490355 4.267461 4.891953 2.198745 2.355482 15 C 4.454807 5.026735 4.437130 2.922928 2.433251 16 C 3.669596 3.738011 3.259086 2.898034 2.957379 17 C 2.608112 3.261147 3.739099 3.247054 3.461779 18 C 2.960984 4.440425 5.026707 3.479212 3.361482 19 O 4.042691 5.283693 5.281621 3.218659 2.689718 20 H 4.386039 3.864908 2.916778 3.549415 3.683094 21 H 2.535346 2.918764 3.867669 4.088416 4.447882 22 O 5.560684 5.974467 4.978932 3.400406 2.681403 23 O 3.040909 4.983281 5.974944 4.303459 4.207445 11 12 13 14 15 11 H 0.000000 12 C 2.164784 0.000000 13 H 2.252024 1.084862 0.000000 14 H 2.881705 1.078660 1.732241 0.000000 15 C 3.915742 3.483456 4.530347 3.369525 0.000000 16 C 3.910297 3.249144 4.290442 3.466154 1.481597 17 C 4.288982 2.898622 3.911371 2.958469 2.314887 18 C 4.526497 2.923987 3.918205 2.435205 2.293024 19 O 4.232976 3.222251 4.237275 2.697005 1.395907 20 H 4.438602 4.090681 5.066970 4.452278 2.213167 21 H 5.065687 3.547901 4.437619 3.681156 3.313391 22 O 4.207952 4.309631 5.276400 4.217966 1.191651 23 O 5.270653 3.398783 4.208522 2.678460 3.421201 16 17 18 19 20 16 C 0.000000 17 C 1.379659 0.000000 18 C 2.314787 1.481428 0.000000 19 O 2.309088 2.309116 1.396070 0.000000 20 H 1.062719 2.187895 3.313098 3.280178 0.000000 21 H 2.188081 1.062694 2.213118 3.280375 2.651341 22 O 2.435704 3.481488 3.421260 2.268169 2.817608 23 O 3.481464 2.435670 1.191666 2.268150 4.453232 21 22 23 21 H 0.000000 22 O 4.453305 0.000000 23 O 2.817887 4.485241 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 1.360612 -1.358335 0.110675 2 6 0 1.368011 1.355635 0.106172 3 6 0 2.293665 0.686471 -0.657348 4 6 0 2.290121 -0.696602 -0.654844 5 1 0 1.220725 -2.416319 -0.007771 6 1 0 1.232968 2.413738 -0.016564 7 1 0 2.833922 1.205599 -1.426007 8 1 0 2.828333 -1.221394 -1.421088 9 6 0 0.939469 -0.777061 1.448192 10 1 0 -0.013891 -1.171972 1.762057 11 1 0 1.668257 -1.125216 2.172448 12 6 0 0.944447 0.781175 1.445769 13 1 0 1.676255 1.126790 2.168218 14 1 0 -0.006041 1.183495 1.759169 15 6 0 -1.439532 -1.145162 -0.209628 16 6 0 -0.374302 -0.690307 -1.133490 17 6 0 -0.372890 0.689351 -1.134580 18 6 0 -1.436697 1.147860 -0.211155 19 8 0 -1.989330 0.002315 0.364459 20 1 0 -0.043926 -1.326948 -1.917652 21 1 0 -0.040431 1.324389 -1.919129 22 8 0 -1.808135 -2.240670 0.080245 23 8 0 -1.801734 2.244566 0.078763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2030849 0.9040572 0.6881778 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 825.0577339559 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000193 -0.002177 -0.000157 Ang= -0.25 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) = -605.603311538 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 0.003621209 0.000503535 -0.001512971 2 6 0.003681080 -0.000426738 -0.001511894 3 6 -0.000628936 -0.007590108 -0.001011809 4 6 -0.000698360 0.007614839 -0.000912505 5 1 -0.000620749 0.000259827 0.000406659 6 1 -0.000609633 -0.000267951 0.000431693 7 1 -0.000586803 -0.000919051 0.001057115 8 1 -0.000560340 0.000907425 0.001038651 9 6 -0.000629208 0.000181164 -0.000032094 10 1 0.000221144 0.000243325 0.000351979 11 1 0.000062204 -0.000103952 -0.000019381 12 6 -0.000634467 -0.000246568 0.000005112 13 1 0.000074404 0.000088235 -0.000006107 14 1 0.000201833 -0.000217121 0.000336425 15 6 0.000037577 -0.000408488 -0.000844681 16 6 -0.003517160 -0.000754161 0.002817953 17 6 -0.003524483 0.000698229 0.002762579 18 6 -0.000198847 0.000386306 -0.000583922 19 8 -0.000783062 0.000007312 0.000769014 20 1 0.002128867 -0.000229958 -0.001459964 21 1 0.002166654 0.000269753 -0.001503289 22 8 0.000363256 -0.000738057 -0.000249300 23 8 0.000433818 0.000742203 -0.000329264 ------------------------------------------------------------------- Cartesian Forces: Max 0.007614839 RMS 0.001771358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008004162 RMS 0.000842816 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 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08812 0.00308 0.00437 0.00496 0.00961 Eigenvalues --- 0.00990 0.01051 0.01516 0.01659 0.02285 Eigenvalues --- 0.02646 0.02663 0.03103 0.03228 0.03350 Eigenvalues --- 0.04114 0.04455 0.04889 0.05210 0.06943 Eigenvalues --- 0.07008 0.07240 0.07396 0.07552 0.08314 Eigenvalues --- 0.08586 0.09063 0.09368 0.09876 0.10568 Eigenvalues --- 0.11379 0.12338 0.13117 0.14115 0.15395 Eigenvalues --- 0.15605 0.19721 0.19949 0.22101 0.24986 Eigenvalues --- 0.25058 0.25758 0.27175 0.28383 0.29496 Eigenvalues --- 0.29819 0.30269 0.32909 0.34867 0.35605 Eigenvalues --- 0.35822 0.35825 0.35885 0.35893 0.35989 Eigenvalues --- 0.36021 0.36075 0.37070 0.37079 0.56874 Eigenvalues --- 0.58480 1.10341 1.110041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R20 R9 R1 1 0.53531 0.53488 -0.20653 0.19776 -0.16634 R5 D77 D75 D4 D28 1 -0.16624 0.13227 -0.13107 0.13098 -0.13014 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02389 -0.16634 -0.00150 -0.08812 2 R2 0.00087 -0.00131 -0.00002 0.00308 3 R3 0.00302 -0.00165 -0.00002 0.00437 4 R4 -0.43371 0.53488 -0.00005 0.00496 5 R5 0.02384 -0.16624 0.00115 0.00961 6 R6 0.00087 -0.00123 0.00015 0.00990 7 R7 0.00289 -0.00181 -0.00002 0.01051 8 R8 -0.43667 0.53531 0.00071 0.01516 9 R9 -0.21382 0.19776 -0.00057 0.01659 10 R10 -0.00031 0.00227 0.00001 0.02285 11 R11 -0.00031 0.00224 -0.00063 0.02646 12 R12 0.00067 0.00224 -0.00009 0.02663 13 R13 -0.00050 0.00116 -0.00032 0.03103 14 R14 -0.24229 -0.02078 0.00009 0.03228 15 R15 -0.00050 0.00113 0.00001 0.03350 16 R16 0.00066 0.00217 -0.00085 0.04114 17 R17 0.00189 0.00711 -0.00057 0.04455 18 R18 0.06279 -0.01091 0.00001 0.04889 19 R19 -0.00033 -0.01064 0.00045 0.05210 20 R20 0.01108 -0.20653 0.00157 0.06943 21 R21 0.00263 -0.00570 0.00009 0.07008 22 R22 0.00201 0.00704 -0.00027 0.07240 23 R23 0.00263 -0.00575 0.00005 0.07396 24 R24 0.06282 -0.01078 0.00005 0.07552 25 R25 -0.00033 -0.01067 0.00003 0.08314 26 A1 0.05420 -0.00225 -0.00087 0.08586 27 A2 -0.13866 0.04340 -0.00003 0.09063 28 A3 0.00204 -0.04116 0.00016 0.09368 29 A4 0.05219 0.00622 0.00108 0.09876 30 A5 0.04882 -0.01468 0.00003 0.10568 31 A6 0.02802 -0.05984 -0.00005 0.11379 32 A7 0.05404 -0.00224 0.00025 0.12338 33 A8 -0.13846 0.04369 0.00001 0.13117 34 A9 0.00319 -0.04158 -0.00002 0.14115 35 A10 0.05225 0.00581 0.00000 0.15395 36 A11 0.04646 -0.01437 -0.00137 0.15605 37 A12 0.02903 -0.05968 -0.00416 0.19721 38 A13 0.04569 0.00521 -0.00015 0.19949 39 A14 -0.00712 0.00231 -0.00208 0.22101 40 A15 -0.03707 -0.00999 -0.00002 0.24986 41 A16 0.04576 0.00500 -0.00217 0.25058 42 A17 -0.00720 0.00231 0.00000 0.25758 43 A18 -0.03708 -0.01020 0.00101 0.27175 44 A19 -0.00273 0.00844 0.00003 0.28383 45 A20 0.00060 -0.00113 -0.00001 0.29496 46 A21 0.04854 0.01562 -0.00377 0.29819 47 A22 0.00073 -0.00541 -0.00241 0.30269 48 A23 -0.04161 -0.00394 -0.00337 0.32909 49 A24 -0.00608 -0.01544 0.00485 0.34867 50 A25 0.04837 0.01528 -0.00001 0.35605 51 A26 0.00063 -0.00112 -0.00098 0.35822 52 A27 -0.00263 0.00880 -0.00005 0.35825 53 A28 -0.00600 -0.01533 0.00004 0.35885 54 A29 -0.04160 -0.00400 0.00206 0.35893 55 A30 0.00070 -0.00548 0.00289 0.35989 56 A31 -0.06193 0.01578 0.00001 0.36021 57 A32 0.00529 0.01162 -0.00139 0.36075 58 A33 0.05410 -0.02716 0.00000 0.37070 59 A34 0.02890 -0.03924 0.00035 0.37079 60 A35 0.03410 -0.00644 -0.00142 0.56874 61 A36 0.03368 -0.07549 -0.00001 0.58480 62 A37 0.02981 0.01693 0.00000 1.10341 63 A38 -0.12637 0.00838 -0.00108 1.11004 64 A39 0.04499 0.03109 0.000001000.00000 65 A40 0.03164 -0.00660 0.000001000.00000 66 A41 0.02976 -0.03985 0.000001000.00000 67 A42 0.03533 -0.07520 0.000001000.00000 68 A43 0.02959 0.01707 0.000001000.00000 69 A44 0.04501 0.03073 0.000001000.00000 70 A45 -0.12599 0.00861 0.000001000.00000 71 A46 -0.06183 0.01572 0.000001000.00000 72 A47 0.00515 0.01172 0.000001000.00000 73 A48 0.05402 -0.02717 0.000001000.00000 74 A49 0.04473 -0.06234 0.000001000.00000 75 D1 0.01299 -0.01081 0.000001000.00000 76 D2 0.01256 0.00278 0.000001000.00000 77 D3 -0.06112 0.11739 0.000001000.00000 78 D4 -0.06155 0.13098 0.000001000.00000 79 D5 -0.05553 0.03167 0.000001000.00000 80 D6 -0.05597 0.04526 0.000001000.00000 81 D7 0.03305 -0.09276 0.000001000.00000 82 D8 0.03289 -0.09556 0.000001000.00000 83 D9 0.05288 -0.10635 0.000001000.00000 84 D10 -0.03522 0.02790 0.000001000.00000 85 D11 -0.03539 0.02511 0.000001000.00000 86 D12 -0.01540 0.01432 0.000001000.00000 87 D13 0.05059 -0.01945 0.000001000.00000 88 D14 0.05042 -0.02224 0.000001000.00000 89 D15 0.07041 -0.03303 0.000001000.00000 90 D16 0.00849 -0.01536 0.000001000.00000 91 D17 0.06018 -0.01373 0.000001000.00000 92 D18 0.12980 -0.01146 0.000001000.00000 93 D19 -0.05527 -0.00250 0.000001000.00000 94 D20 -0.00358 -0.00088 0.000001000.00000 95 D21 0.06604 0.00139 0.000001000.00000 96 D22 -0.12868 0.00896 0.000001000.00000 97 D23 -0.07699 0.01059 0.000001000.00000 98 D24 -0.00737 0.01285 0.000001000.00000 99 D25 -0.01301 0.00977 0.000001000.00000 100 D26 -0.01253 -0.00203 0.000001000.00000 101 D27 0.06103 -0.11835 0.000001000.00000 102 D28 0.06151 -0.13014 0.000001000.00000 103 D29 0.05342 -0.03260 0.000001000.00000 104 D30 0.05391 -0.04440 0.000001000.00000 105 D31 -0.05272 0.10638 0.000001000.00000 106 D32 -0.03273 0.09554 0.000001000.00000 107 D33 -0.03286 0.09286 0.000001000.00000 108 D34 0.01558 -0.01432 0.000001000.00000 109 D35 0.03557 -0.02517 0.000001000.00000 110 D36 0.03543 -0.02785 0.000001000.00000 111 D37 -0.06803 0.03271 0.000001000.00000 112 D38 -0.04803 0.02187 0.000001000.00000 113 D39 -0.04817 0.01919 0.000001000.00000 114 D40 -0.05952 0.01303 0.000001000.00000 115 D41 -0.00827 0.01451 0.000001000.00000 116 D42 -0.12897 0.01087 0.000001000.00000 117 D43 0.00394 0.00013 0.000001000.00000 118 D44 0.05518 0.00162 0.000001000.00000 119 D45 -0.06552 -0.00202 0.000001000.00000 120 D46 0.07697 -0.01161 0.000001000.00000 121 D47 0.12822 -0.01013 0.000001000.00000 122 D48 0.00752 -0.01377 0.000001000.00000 123 D49 0.00006 0.00083 0.000001000.00000 124 D50 0.00502 -0.01069 0.000001000.00000 125 D51 -0.00497 0.01059 0.000001000.00000 126 D52 -0.00001 -0.00092 0.000001000.00000 127 D53 -0.00010 0.00022 0.000001000.00000 128 D54 -0.02564 0.00232 0.000001000.00000 129 D55 0.00142 0.02083 0.000001000.00000 130 D56 -0.00159 -0.02022 0.000001000.00000 131 D57 -0.02713 -0.01812 0.000001000.00000 132 D58 -0.00007 0.00039 0.000001000.00000 133 D59 0.02548 -0.00176 0.000001000.00000 134 D60 -0.00006 0.00034 0.000001000.00000 135 D61 0.02700 0.01885 0.000001000.00000 136 D62 -0.05552 -0.00236 0.000001000.00000 137 D63 -0.11119 0.01573 0.000001000.00000 138 D64 -0.01882 -0.11195 0.000001000.00000 139 D65 0.04304 -0.01123 0.000001000.00000 140 D66 -0.01263 0.00686 0.000001000.00000 141 D67 0.07974 -0.12082 0.000001000.00000 142 D68 0.18795 -0.03191 0.000001000.00000 143 D69 0.09923 -0.02327 0.000001000.00000 144 D70 -0.00007 0.00023 0.000001000.00000 145 D71 -0.05826 0.04091 0.000001000.00000 146 D72 0.09556 -0.09107 0.000001000.00000 147 D73 0.05822 -0.03977 0.000001000.00000 148 D74 0.00002 0.00092 0.000001000.00000 149 D75 0.15384 -0.13107 0.000001000.00000 150 D76 -0.09573 0.09159 0.000001000.00000 151 D77 -0.15393 0.13227 0.000001000.00000 152 D78 -0.00011 0.00029 0.000001000.00000 153 D79 0.05779 0.00121 0.000001000.00000 154 D80 -0.04055 0.01053 0.000001000.00000 155 D81 0.11119 -0.01726 0.000001000.00000 156 D82 0.01285 -0.00794 0.000001000.00000 157 D83 0.01869 0.11078 0.000001000.00000 158 D84 -0.07965 0.12010 0.000001000.00000 159 D85 -0.18797 0.03245 0.000001000.00000 160 D86 -0.09943 0.02337 0.000001000.00000 RFO step: Lambda0=2.547820757D-05 Lambda=-6.44203005D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01129771 RMS(Int)= 0.00016090 Iteration 2 RMS(Cart)= 0.00019312 RMS(Int)= 0.00004360 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59650 0.00052 0.00000 0.00020 0.00023 2.59673 R2 2.02908 0.00013 0.00000 0.00054 0.00054 2.02962 R3 2.86852 0.00043 0.00000 0.00198 0.00197 2.87050 R4 4.22730 -0.00129 0.00000 0.01123 0.01122 4.23852 R5 2.59628 0.00055 0.00000 0.00036 0.00039 2.59667 R6 2.02904 0.00014 0.00000 0.00055 0.00055 2.02959 R7 2.86836 0.00040 0.00000 0.00197 0.00196 2.87032 R8 4.23152 -0.00134 0.00000 0.01026 0.01025 4.24178 R9 2.61364 0.00800 0.00000 0.03253 0.03259 2.64623 R10 2.02845 -0.00002 0.00000 -0.00019 -0.00019 2.02826 R11 2.02845 -0.00003 0.00000 -0.00019 -0.00019 2.02826 R12 2.03825 0.00039 0.00000 0.00081 0.00081 2.03905 R13 2.05006 -0.00009 0.00000 -0.00030 -0.00030 2.04977 R14 2.94466 0.00095 0.00000 -0.00255 -0.00257 2.94209 R15 2.05009 -0.00008 0.00000 -0.00028 -0.00028 2.04981 R16 2.03837 0.00036 0.00000 0.00074 0.00074 2.03911 R17 2.79981 -0.00051 0.00000 -0.00185 -0.00185 2.79796 R18 2.63788 -0.00076 0.00000 -0.00088 -0.00088 2.63700 R19 2.25189 -0.00063 0.00000 -0.00070 -0.00070 2.25120 R20 2.60718 -0.00054 0.00000 -0.00494 -0.00497 2.60221 R21 2.00825 0.00029 0.00000 0.00073 0.00073 2.00898 R22 2.79949 -0.00050 0.00000 -0.00180 -0.00180 2.79770 R23 2.00820 0.00029 0.00000 0.00074 0.00074 2.00894 R24 2.63819 -0.00076 0.00000 -0.00089 -0.00089 2.63730 R25 2.25192 -0.00063 0.00000 -0.00069 -0.00069 2.25123 A1 2.09580 -0.00030 0.00000 -0.00213 -0.00213 2.09367 A2 2.08769 -0.00007 0.00000 0.00212 0.00211 2.08980 A3 1.64182 0.00087 0.00000 0.00152 0.00152 1.64334 A4 2.02458 0.00015 0.00000 -0.00006 -0.00006 2.02451 A5 1.70303 0.00088 0.00000 0.00628 0.00627 1.70930 A6 1.73203 -0.00126 0.00000 -0.00770 -0.00768 1.72436 A7 2.09576 -0.00029 0.00000 -0.00198 -0.00198 2.09379 A8 2.08764 -0.00005 0.00000 0.00248 0.00247 2.09011 A9 1.64181 0.00086 0.00000 0.00164 0.00165 1.64345 A10 2.02500 0.00013 0.00000 -0.00047 -0.00046 2.02453 A11 1.70329 0.00087 0.00000 0.00648 0.00647 1.70976 A12 1.73094 -0.00124 0.00000 -0.00829 -0.00826 1.72267 A13 2.07639 -0.00083 0.00000 -0.00318 -0.00320 2.07318 A14 2.09614 -0.00034 0.00000 -0.00146 -0.00158 2.09456 A15 2.07854 0.00121 0.00000 0.01021 0.01013 2.08867 A16 2.07641 -0.00084 0.00000 -0.00348 -0.00349 2.07292 A17 2.09607 -0.00034 0.00000 -0.00172 -0.00181 2.09426 A18 2.07867 0.00121 0.00000 0.00993 0.00987 2.08854 A19 1.94060 -0.00013 0.00000 0.00170 0.00170 1.94230 A20 1.85353 -0.00018 0.00000 0.00166 0.00166 1.85519 A21 1.96132 0.00067 0.00000 0.00358 0.00358 1.96490 A22 1.85669 0.00003 0.00000 0.00015 0.00014 1.85683 A23 1.94917 -0.00044 0.00000 -0.00601 -0.00601 1.94316 A24 1.89633 0.00003 0.00000 -0.00092 -0.00094 1.89539 A25 1.96138 0.00063 0.00000 0.00348 0.00349 1.96486 A26 1.85346 -0.00017 0.00000 0.00192 0.00192 1.85537 A27 1.94030 -0.00011 0.00000 0.00155 0.00155 1.94185 A28 1.89621 0.00004 0.00000 -0.00063 -0.00064 1.89557 A29 1.94950 -0.00043 0.00000 -0.00624 -0.00624 1.94325 A30 1.85678 0.00002 0.00000 0.00011 0.00010 1.85688 A31 1.86216 0.00040 0.00000 0.00003 -0.00017 1.86199 A32 2.28671 0.00021 0.00000 0.00068 0.00077 2.28749 A33 2.13393 -0.00061 0.00000 -0.00067 -0.00057 2.13336 A34 1.69020 -0.00071 0.00000 -0.00644 -0.00640 1.68380 A35 1.87368 0.00074 0.00000 0.00204 0.00205 1.87572 A36 1.56119 0.00081 0.00000 0.00820 0.00819 1.56938 A37 1.88413 -0.00021 0.00000 -0.00018 -0.00025 1.88388 A38 2.09406 -0.00009 0.00000 -0.00013 -0.00007 2.09399 A39 2.21201 -0.00014 0.00000 -0.00200 -0.00201 2.21000 A40 1.87330 0.00076 0.00000 0.00197 0.00197 1.87527 A41 1.69190 -0.00076 0.00000 -0.00785 -0.00781 1.68409 A42 1.55884 0.00082 0.00000 0.00887 0.00886 1.56770 A43 1.88418 -0.00020 0.00000 -0.00017 -0.00024 1.88394 A44 2.21239 -0.00016 0.00000 -0.00209 -0.00210 2.21030 A45 2.09426 -0.00008 0.00000 0.00027 0.00033 2.09459 A46 1.86220 0.00040 0.00000 0.00007 -0.00012 1.86209 A47 2.28692 0.00022 0.00000 0.00073 0.00081 2.28773 A48 2.13364 -0.00061 0.00000 -0.00059 -0.00051 2.13313 A49 1.92734 -0.00046 0.00000 -0.00367 -0.00394 1.92340 D1 2.94650 0.00032 0.00000 0.00520 0.00519 2.95169 D2 0.07644 0.00003 0.00000 -0.01599 -0.01597 0.06047 D3 -0.61783 -0.00021 0.00000 0.00499 0.00497 -0.61285 D4 2.79529 -0.00050 0.00000 -0.01620 -0.01618 2.77911 D5 1.18050 -0.00118 0.00000 -0.00267 -0.00266 1.17784 D6 -1.68957 -0.00147 0.00000 -0.02385 -0.02382 -1.71338 D7 2.77869 0.00052 0.00000 -0.00564 -0.00564 2.77305 D8 -1.49188 0.00039 0.00000 -0.00367 -0.00367 -1.49555 D9 0.57928 0.00068 0.00000 -0.00176 -0.00176 0.57752 D10 -0.76895 -0.00010 0.00000 -0.00636 -0.00636 -0.77531 D11 1.24366 -0.00023 0.00000 -0.00439 -0.00439 1.23927 D12 -2.96836 0.00006 0.00000 -0.00248 -0.00248 -2.97084 D13 1.03183 0.00027 0.00000 -0.00333 -0.00333 1.02850 D14 3.04443 0.00014 0.00000 -0.00135 -0.00136 3.04308 D15 -1.16758 0.00043 0.00000 0.00056 0.00055 -1.16703 D16 -2.95505 -0.00003 0.00000 -0.00058 -0.00052 -2.95557 D17 -1.01305 -0.00034 0.00000 -0.00272 -0.00273 -1.01578 D18 1.23124 0.00000 0.00000 -0.00117 -0.00114 1.23010 D19 1.21473 -0.00004 0.00000 0.00027 0.00030 1.21504 D20 -3.12645 -0.00035 0.00000 -0.00187 -0.00190 -3.12836 D21 -0.88216 -0.00001 0.00000 -0.00032 -0.00031 -0.88248 D22 -0.84498 -0.00012 0.00000 0.00056 0.00062 -0.84436 D23 1.09702 -0.00043 0.00000 -0.00157 -0.00159 1.09543 D24 -2.94188 -0.00010 0.00000 -0.00002 0.00001 -2.94187 D25 -2.94569 -0.00032 0.00000 -0.00618 -0.00617 -2.95186 D26 -0.07604 -0.00001 0.00000 0.01850 0.01848 -0.05756 D27 0.61762 0.00022 0.00000 -0.00616 -0.00615 0.61147 D28 -2.79591 0.00053 0.00000 0.01852 0.01850 -2.77741 D29 -1.17941 0.00116 0.00000 0.00203 0.00202 -1.17739 D30 1.69025 0.00147 0.00000 0.02672 0.02667 1.71691 D31 -0.58061 -0.00068 0.00000 0.00420 0.00420 -0.57641 D32 1.49039 -0.00038 0.00000 0.00659 0.00659 1.49698 D33 -2.78027 -0.00051 0.00000 0.00858 0.00858 -2.77168 D34 2.96615 -0.00006 0.00000 0.00461 0.00461 2.97077 D35 -1.24603 0.00024 0.00000 0.00700 0.00700 -1.23903 D36 0.76649 0.00011 0.00000 0.00900 0.00900 0.77549 D37 1.16556 -0.00043 0.00000 0.00178 0.00177 1.16733 D38 -3.04662 -0.00013 0.00000 0.00416 0.00416 -3.04246 D39 -1.03410 -0.00026 0.00000 0.00616 0.00616 -1.02794 D40 1.00921 0.00035 0.00000 0.00208 0.00209 1.01131 D41 2.95182 0.00003 0.00000 -0.00061 -0.00066 2.95116 D42 -1.23448 0.00002 0.00000 0.00041 0.00038 -1.23410 D43 3.12262 0.00036 0.00000 0.00144 0.00148 3.12410 D44 -1.21796 0.00004 0.00000 -0.00124 -0.00127 -1.21923 D45 0.87892 0.00003 0.00000 -0.00023 -0.00023 0.87869 D46 -1.10061 0.00043 0.00000 0.00064 0.00065 -1.09996 D47 0.84200 0.00011 0.00000 -0.00204 -0.00210 0.83990 D48 2.93888 0.00010 0.00000 -0.00103 -0.00106 2.93782 D49 0.00050 0.00001 0.00000 0.00030 0.00030 0.00080 D50 2.87330 0.00006 0.00000 0.01946 0.01956 2.89286 D51 -2.87193 -0.00006 0.00000 -0.02232 -0.02243 -2.89436 D52 0.00087 -0.00001 0.00000 -0.00316 -0.00317 -0.00229 D53 0.00092 0.00000 0.00000 -0.00138 -0.00138 -0.00046 D54 -2.04478 -0.00019 0.00000 -0.00541 -0.00541 -2.05019 D55 2.19559 0.00001 0.00000 -0.00152 -0.00153 2.19406 D56 -2.19383 -0.00001 0.00000 -0.00169 -0.00169 -2.19552 D57 2.04365 -0.00020 0.00000 -0.00572 -0.00571 2.03793 D58 0.00083 0.00000 0.00000 -0.00184 -0.00184 -0.00100 D59 2.04676 0.00019 0.00000 0.00219 0.00219 2.04895 D60 0.00106 0.00000 0.00000 -0.00183 -0.00184 -0.00078 D61 -2.04176 0.00020 0.00000 0.00205 0.00204 -2.03972 D62 1.87845 0.00003 0.00000 -0.02436 -0.02438 1.85407 D63 -0.05490 -0.00043 0.00000 -0.02400 -0.02402 -0.07892 D64 -2.77587 0.00055 0.00000 -0.01859 -0.01859 -2.79446 D65 -1.23322 -0.00005 0.00000 -0.02566 -0.02568 -1.25890 D66 3.11662 -0.00052 0.00000 -0.02530 -0.02532 3.09129 D67 0.39565 0.00046 0.00000 -0.01990 -0.01989 0.37575 D68 0.09121 0.00066 0.00000 0.03783 0.03780 0.12901 D69 -3.07708 0.00075 0.00000 0.03902 0.03899 -3.03810 D70 0.00216 -0.00001 0.00000 0.00029 0.00029 0.00245 D71 -1.80500 0.00061 0.00000 0.00838 0.00836 -1.79664 D72 1.79220 0.00165 0.00000 0.01280 0.01279 1.80498 D73 1.80753 -0.00059 0.00000 -0.00619 -0.00617 1.80136 D74 0.00038 0.00004 0.00000 0.00190 0.00190 0.00228 D75 -2.68561 0.00107 0.00000 0.00632 0.00632 -2.67929 D76 -1.79117 -0.00164 0.00000 -0.01143 -0.01142 -1.80259 D77 2.68486 -0.00101 0.00000 -0.00334 -0.00335 2.68151 D78 -0.00113 0.00002 0.00000 0.00108 0.00107 -0.00005 D79 -1.87934 -0.00010 0.00000 0.02186 0.02187 -1.85747 D80 1.23070 0.00009 0.00000 0.02974 0.02975 1.26045 D81 0.05427 0.00037 0.00000 0.02086 0.02089 0.07516 D82 -3.11887 0.00056 0.00000 0.02874 0.02877 -3.09011 D83 2.77669 -0.00060 0.00000 0.01608 0.01607 2.79276 D84 -0.39646 -0.00042 0.00000 0.02396 0.02395 -0.37250 D85 -0.09099 -0.00064 0.00000 -0.03670 -0.03667 -0.12765 D86 3.07875 -0.00082 0.00000 -0.04375 -0.04372 3.03503 Item Value Threshold Converged? Maximum Force 0.008004 0.000450 NO RMS Force 0.000843 0.000300 NO Maximum Displacement 0.065724 0.001800 NO RMS Displacement 0.011293 0.001200 NO Predicted change in Energy=-3.151352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034126 1.364254 0.005203 2 6 0 -1.032100 -1.359079 0.001657 3 6 0 -1.955418 -0.697192 -0.771350 4 6 0 -1.956853 0.703133 -0.769213 5 1 0 -0.899174 2.423704 -0.108361 6 1 0 -0.895122 -2.417916 -0.115006 7 1 0 -2.501526 -1.227922 -1.527714 8 1 0 -2.502354 1.234931 -1.525262 9 6 0 -0.616267 0.779518 1.343427 10 1 0 0.336722 1.172553 1.662206 11 1 0 -1.346936 1.123744 2.067432 12 6 0 -0.614770 -0.777365 1.341256 13 1 0 -1.344184 -1.125201 2.064838 14 1 0 0.339284 -1.169561 1.657981 15 6 0 1.766620 1.153742 -0.283595 16 6 0 0.718777 0.695304 -1.223851 17 6 0 0.722128 -0.681723 -1.224041 18 6 0 1.769928 -1.135366 -0.281631 19 8 0 2.288506 0.010557 0.323047 20 1 0 0.402612 1.328850 -2.016853 21 1 0 0.409083 -1.316821 -2.017014 22 8 0 2.142759 2.249104 -0.004563 23 8 0 2.151626 -2.228840 -0.002678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.723336 0.000000 3 C 2.387754 1.374100 0.000000 4 C 1.374128 2.387913 1.400327 0.000000 5 H 1.074031 3.786717 3.360832 2.125035 0.000000 6 H 3.786632 1.074015 2.125067 3.360983 4.841626 7 H 3.349996 2.124945 1.073311 2.144986 4.232784 8 H 2.124793 3.349928 2.144906 1.073308 2.447647 9 C 1.519001 2.558684 2.906248 2.503248 2.211576 10 H 2.159081 3.322688 3.830410 3.375298 2.495541 11 H 2.099638 3.245144 3.427059 2.931802 2.573803 12 C 2.558794 1.518908 2.503371 2.906396 3.525495 13 H 3.245862 2.099717 2.932706 3.427830 4.185159 14 H 3.322371 2.158708 3.374972 3.830209 4.191097 15 C 2.823454 3.772065 4.185382 3.781947 2.958034 16 C 2.242930 2.964444 3.048789 2.713992 2.617145 17 C 2.963358 2.244652 2.715588 3.049858 3.676552 18 C 3.767372 2.825183 3.782859 4.184103 4.452090 19 O 3.601861 3.606330 4.439538 4.437991 4.021280 20 H 2.480762 3.654825 3.349093 2.741387 2.556500 21 H 3.655185 2.480691 2.743444 3.351847 4.398411 22 O 3.297825 4.806116 5.105259 4.447644 3.048707 23 O 4.802020 3.300395 4.450237 5.105256 5.564594 6 7 8 9 10 6 H 0.000000 7 H 2.447931 0.000000 8 H 4.232648 2.462854 0.000000 9 C 3.525390 3.978375 3.463250 0.000000 10 H 4.191347 4.898318 4.268980 1.079020 0.000000 11 H 4.184558 4.448425 3.775553 1.084690 1.732424 12 C 2.211494 3.463212 3.978597 1.556885 2.193291 13 H 2.573809 3.775769 4.449765 2.162927 2.875279 14 H 2.495121 4.268754 4.897910 2.193384 2.342120 15 C 4.457582 5.043533 4.446624 2.909535 2.414768 16 C 3.677818 3.763174 3.279898 2.894883 2.950094 17 C 2.619126 3.283671 3.763188 3.243211 3.452144 18 C 2.962295 4.450462 5.041559 3.464321 3.340520 19 O 4.028009 5.282381 5.278984 3.173355 2.636863 20 H 4.397657 3.900045 2.947763 3.554062 3.682967 21 H 2.555581 2.952789 3.902528 4.091277 4.442846 22 O 5.569739 5.998256 4.991808 3.404259 2.683067 23 O 3.054674 4.997939 5.997958 4.303888 4.199427 11 12 13 14 15 11 H 0.000000 12 C 2.162779 0.000000 13 H 2.248948 1.084715 0.000000 14 H 2.875802 1.079052 1.732503 0.000000 15 C 3.901596 3.469918 4.515066 3.347348 0.000000 16 C 3.909383 3.244514 4.287834 3.453504 1.480615 17 C 4.286552 2.894338 3.909353 2.947983 2.311781 18 C 4.509603 2.906667 3.899194 2.410395 2.289112 19 O 4.183121 3.175938 4.185716 2.640870 1.395440 20 H 4.447962 4.092444 5.072855 4.444150 2.212547 21 H 5.071751 3.552079 4.446592 3.678606 3.309280 22 O 4.211599 4.309838 5.275142 4.207593 1.191283 23 O 5.269261 3.400865 4.208720 2.676647 3.415993 16 17 18 19 20 16 C 0.000000 17 C 1.377030 0.000000 18 C 2.311720 1.480477 0.000000 19 O 2.307773 2.307871 1.395599 0.000000 20 H 1.063106 2.184730 3.309518 3.281710 0.000000 21 H 2.184872 1.063087 2.212777 3.281775 2.645679 22 O 2.434889 3.477795 3.416197 2.267082 2.815012 23 O 3.477777 2.434905 1.191299 2.267098 4.446696 21 22 23 21 H 0.000000 22 O 4.446506 0.000000 23 O 2.815276 4.477953 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 1.360866 -1.362998 0.113708 2 6 0 1.368135 1.360322 0.107832 3 6 0 2.298680 0.694625 -0.653144 4 6 0 2.295333 -0.705694 -0.649804 5 1 0 1.223730 -2.422086 -0.000619 6 1 0 1.236206 2.419513 -0.011411 7 1 0 2.855892 1.222831 -1.403150 8 1 0 2.848325 -1.240007 -1.398603 9 6 0 0.928493 -0.775663 1.446169 10 1 0 -0.029692 -1.165185 1.753478 11 1 0 1.648986 -1.121717 2.179441 12 6 0 0.932311 0.781214 1.442662 13 1 0 1.653905 1.127221 2.174910 14 1 0 -0.024247 1.176920 1.747239 15 6 0 -1.435365 -1.143261 -0.209862 16 6 0 -0.374433 -0.689208 -1.137483 17 6 0 -0.373105 0.687821 -1.138880 18 6 0 -1.430923 1.145846 -0.209877 19 8 0 -1.960822 0.002223 0.389315 20 1 0 -0.050647 -1.324526 -1.925980 21 1 0 -0.048129 1.321151 -1.928461 22 8 0 -1.818642 -2.237094 0.065427 23 8 0 -1.812321 2.240854 0.063412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2029363 0.9051452 0.6888845 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 825.1404632107 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000132 0.001174 -0.000009 Ang= 0.14 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) = -605.603498055 A.U. after 13 cycles NFock= 13 Conv=0.90D-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 0.000751153 -0.001244581 -0.001893785 2 6 0.000767984 0.001356399 -0.001968950 3 6 0.000256945 0.004181810 0.001832585 4 6 0.000502415 -0.004265105 0.001611595 5 1 -0.000419089 0.000078645 0.000345184 6 1 -0.000439657 -0.000089398 0.000340428 7 1 0.000000814 0.000483563 0.000012647 8 1 -0.000120602 -0.000478557 0.000088924 9 6 0.000040203 0.000369526 -0.000089309 10 1 -0.000485351 0.000519665 0.000298919 11 1 -0.000117826 0.000230684 -0.000292440 12 6 0.000078832 -0.000375808 -0.000072745 13 1 -0.000109582 -0.000211725 -0.000295925 14 1 -0.000558547 -0.000531070 0.000366012 15 6 -0.000338592 0.000501659 0.000053246 16 6 -0.001972876 -0.000476401 0.000969536 17 6 -0.002263829 0.000442442 0.001160293 18 6 0.000331653 -0.000453728 -0.000593368 19 8 0.000594453 -0.000031999 -0.000446637 20 1 0.001581336 -0.000206412 -0.000773465 21 1 0.001584999 0.000191667 -0.000750194 22 8 0.000279442 -0.000041678 -0.000049143 23 8 0.000055724 0.000050403 0.000146595 ------------------------------------------------------------------- Cartesian Forces: Max 0.004265105 RMS 0.001054053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004791602 RMS 0.000530583 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 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08234 -0.00023 0.00321 0.00430 0.00497 Eigenvalues --- 0.00994 0.01052 0.01510 0.01613 0.02295 Eigenvalues --- 0.02552 0.02667 0.03110 0.03238 0.03344 Eigenvalues --- 0.03987 0.04427 0.04883 0.05195 0.06861 Eigenvalues --- 0.06992 0.07231 0.07398 0.07575 0.08338 Eigenvalues --- 0.08729 0.09089 0.09444 0.09956 0.10612 Eigenvalues --- 0.11402 0.12318 0.13060 0.14170 0.15451 Eigenvalues --- 0.15736 0.19939 0.20400 0.22089 0.24989 Eigenvalues --- 0.25178 0.25765 0.27228 0.28401 0.29478 Eigenvalues --- 0.29806 0.30247 0.32946 0.35408 0.35605 Eigenvalues --- 0.35825 0.35827 0.35885 0.35914 0.36021 Eigenvalues --- 0.36060 0.36957 0.37070 0.37272 0.56855 Eigenvalues --- 0.58429 1.10341 1.110051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R20 R5 R1 1 0.53881 0.53742 -0.21092 -0.17462 -0.17444 R9 D28 D4 D75 D77 1 0.16942 -0.14624 0.14525 -0.12947 0.12790 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02450 -0.17444 -0.00153 -0.08234 2 R2 0.00085 -0.00161 0.00089 -0.00023 3 R3 0.00279 -0.00457 0.00014 0.00321 4 R4 -0.43620 0.53742 0.00003 0.00430 5 R5 0.02447 -0.17462 0.00006 0.00497 6 R6 0.00085 -0.00151 -0.00005 0.00994 7 R7 0.00270 -0.00461 0.00005 0.01052 8 R8 -0.43907 0.53881 -0.00006 0.01510 9 R9 -0.21578 0.16942 -0.00005 0.01613 10 R10 -0.00030 0.00160 0.00001 0.02295 11 R11 -0.00030 0.00161 -0.00039 0.02552 12 R12 0.00063 0.00184 0.00001 0.02667 13 R13 -0.00049 0.00116 0.00007 0.03110 14 R14 -0.24183 -0.01515 -0.00009 0.03238 15 R15 -0.00049 0.00107 0.00001 0.03344 16 R16 0.00062 0.00162 -0.00130 0.03987 17 R17 0.00204 0.00795 0.00010 0.04427 18 R18 0.06301 -0.01012 -0.00004 0.04883 19 R19 -0.00028 -0.01033 0.00020 0.05195 20 R20 0.01188 -0.21092 0.00148 0.06861 21 R21 0.00264 -0.00590 0.00000 0.06992 22 R22 0.00215 0.00784 0.00025 0.07231 23 R23 0.00264 -0.00598 0.00002 0.07398 24 R24 0.06302 -0.01002 0.00005 0.07575 25 R25 -0.00028 -0.01041 0.00003 0.08338 26 A1 0.05403 0.00152 0.00090 0.08729 27 A2 -0.13854 0.03847 -0.00001 0.09089 28 A3 0.00152 -0.03860 0.00139 0.09444 29 A4 0.05179 0.00579 -0.00049 0.09956 30 A5 0.04884 -0.01871 -0.00006 0.10612 31 A6 0.02893 -0.05424 -0.00097 0.11402 32 A7 0.05387 0.00124 -0.00043 0.12318 33 A8 -0.13839 0.03853 -0.00004 0.13060 34 A9 0.00263 -0.03905 -0.00002 0.14170 35 A10 0.05191 0.00570 0.00002 0.15451 36 A11 0.04648 -0.01856 0.00070 0.15736 37 A12 0.03004 -0.05348 0.00005 0.19939 38 A13 0.04567 0.00939 0.00278 0.20400 39 A14 -0.00690 0.00351 -0.00042 0.22089 40 A15 -0.03772 -0.02032 -0.00002 0.24989 41 A16 0.04574 0.00940 0.00111 0.25178 42 A17 -0.00698 0.00382 0.00005 0.25765 43 A18 -0.03765 -0.02044 -0.00113 0.27228 44 A19 -0.00287 0.00931 -0.00006 0.28401 45 A20 0.00049 -0.00544 0.00000 0.29478 46 A21 0.04827 0.01220 -0.00018 0.29806 47 A22 0.00070 -0.00739 0.00009 0.30247 48 A23 -0.04131 0.00402 0.00039 0.32946 49 A24 -0.00600 -0.01519 0.00154 0.35408 50 A25 0.04816 0.01150 0.00003 0.35605 51 A26 0.00041 -0.00533 0.00000 0.35825 52 A27 -0.00272 0.01006 0.00009 0.35827 53 A28 -0.00596 -0.01521 0.00000 0.35885 54 A29 -0.04131 0.00418 -0.00013 0.35914 55 A30 0.00069 -0.00768 0.00000 0.36021 56 A31 -0.06335 0.01461 -0.00013 0.36060 57 A32 0.00606 0.01281 0.00248 0.36957 58 A33 0.05488 -0.02705 0.00000 0.37070 59 A34 0.03028 -0.03773 -0.00374 0.37272 60 A35 0.03415 -0.00820 0.00012 0.56855 61 A36 0.03308 -0.07426 0.00002 0.58429 62 A37 0.02889 0.01884 -0.00002 1.10341 63 A38 -0.12576 0.00636 0.00003 1.11005 64 A39 0.04431 0.03128 0.000001000.00000 65 A40 0.03176 -0.00856 0.000001000.00000 66 A41 0.03124 -0.03639 0.000001000.00000 67 A42 0.03459 -0.07424 0.000001000.00000 68 A43 0.02868 0.01881 0.000001000.00000 69 A44 0.04436 0.03114 0.000001000.00000 70 A45 -0.12535 0.00584 0.000001000.00000 71 A46 -0.06314 0.01455 0.000001000.00000 72 A47 0.00617 0.01271 0.000001000.00000 73 A48 0.05497 -0.02709 0.000001000.00000 74 A49 0.04179 -0.05920 0.000001000.00000 75 D1 0.01323 -0.01380 0.000001000.00000 76 D2 0.01361 0.02150 0.000001000.00000 77 D3 -0.06199 0.10995 0.000001000.00000 78 D4 -0.06161 0.14525 0.000001000.00000 79 D5 -0.05526 0.03109 0.000001000.00000 80 D6 -0.05488 0.06639 0.000001000.00000 81 D7 0.03440 -0.08079 0.000001000.00000 82 D8 0.03405 -0.08793 0.000001000.00000 83 D9 0.05416 -0.10305 0.000001000.00000 84 D10 -0.03505 0.03682 0.000001000.00000 85 D11 -0.03541 0.02968 0.000001000.00000 86 D12 -0.01529 0.01455 0.000001000.00000 87 D13 0.05071 -0.01221 0.000001000.00000 88 D14 0.05036 -0.01935 0.000001000.00000 89 D15 0.07047 -0.03448 0.000001000.00000 90 D16 0.00917 -0.01239 0.000001000.00000 91 D17 0.06013 -0.00850 0.000001000.00000 92 D18 0.12973 -0.00669 0.000001000.00000 93 D19 -0.05469 -0.00283 0.000001000.00000 94 D20 -0.00374 0.00106 0.000001000.00000 95 D21 0.06586 0.00287 0.000001000.00000 96 D22 -0.12768 0.00885 0.000001000.00000 97 D23 -0.07673 0.01274 0.000001000.00000 98 D24 -0.00713 0.01454 0.000001000.00000 99 D25 -0.01320 0.01359 0.000001000.00000 100 D26 -0.01376 -0.02291 0.000001000.00000 101 D27 0.06206 -0.10974 0.000001000.00000 102 D28 0.06150 -0.14624 0.000001000.00000 103 D29 0.05321 -0.03147 0.000001000.00000 104 D30 0.05265 -0.06797 0.000001000.00000 105 D31 -0.05424 0.10088 0.000001000.00000 106 D32 -0.03417 0.08541 0.000001000.00000 107 D33 -0.03450 0.07837 0.000001000.00000 108 D34 0.01531 -0.01626 0.000001000.00000 109 D35 0.03539 -0.03174 0.000001000.00000 110 D36 0.03505 -0.03878 0.000001000.00000 111 D37 -0.06823 0.03219 0.000001000.00000 112 D38 -0.04816 0.01672 0.000001000.00000 113 D39 -0.04849 0.00967 0.000001000.00000 114 D40 -0.05939 0.00812 0.000001000.00000 115 D41 -0.00889 0.01242 0.000001000.00000 116 D42 -0.12885 0.00638 0.000001000.00000 117 D43 0.00417 -0.00184 0.000001000.00000 118 D44 0.05466 0.00246 0.000001000.00000 119 D45 -0.06529 -0.00358 0.000001000.00000 120 D46 0.07684 -0.01333 0.000001000.00000 121 D47 0.12734 -0.00903 0.000001000.00000 122 D48 0.00738 -0.01506 0.000001000.00000 123 D49 0.00008 0.00053 0.000001000.00000 124 D50 0.00414 -0.03111 0.000001000.00000 125 D51 -0.00376 0.03349 0.000001000.00000 126 D52 0.00029 0.00184 0.000001000.00000 127 D53 -0.00005 0.00144 0.000001000.00000 128 D54 -0.02539 0.01097 0.000001000.00000 129 D55 0.00114 0.02716 0.000001000.00000 130 D56 -0.00111 -0.02370 0.000001000.00000 131 D57 -0.02645 -0.01418 0.000001000.00000 132 D58 0.00008 0.00202 0.000001000.00000 133 D59 0.02541 -0.00779 0.000001000.00000 134 D60 0.00007 0.00174 0.000001000.00000 135 D61 0.02660 0.01794 0.000001000.00000 136 D62 -0.05256 0.01087 0.000001000.00000 137 D63 -0.10824 0.02981 0.000001000.00000 138 D64 -0.01527 -0.09671 0.000001000.00000 139 D65 0.04532 -0.00381 0.000001000.00000 140 D66 -0.01036 0.01513 0.000001000.00000 141 D67 0.08261 -0.11139 0.000001000.00000 142 D68 0.18381 -0.05482 0.000001000.00000 143 D69 0.09582 -0.04101 0.000001000.00000 144 D70 -0.00008 0.00007 0.000001000.00000 145 D71 -0.05947 0.03696 0.000001000.00000 146 D72 0.09508 -0.09123 0.000001000.00000 147 D73 0.05931 -0.03816 0.000001000.00000 148 D74 -0.00009 -0.00127 0.000001000.00000 149 D75 0.15446 -0.12947 0.000001000.00000 150 D76 -0.09536 0.09101 0.000001000.00000 151 D77 -0.15475 0.12790 0.000001000.00000 152 D78 -0.00020 -0.00029 0.000001000.00000 153 D79 0.05514 -0.00897 0.000001000.00000 154 D80 -0.04314 -0.00100 0.000001000.00000 155 D81 0.10857 -0.02778 0.000001000.00000 156 D82 0.01030 -0.01982 0.000001000.00000 157 D83 0.01536 0.09793 0.000001000.00000 158 D84 -0.08292 0.10589 0.000001000.00000 159 D85 -0.18397 0.05398 0.000001000.00000 160 D86 -0.09579 0.04629 0.000001000.00000 RFO step: Lambda0=2.847293131D-05 Lambda=-1.12499284D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06625551 RMS(Int)= 0.01462934 Iteration 2 RMS(Cart)= 0.01504304 RMS(Int)= 0.00148761 Iteration 3 RMS(Cart)= 0.00038519 RMS(Int)= 0.00144202 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00144202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59673 -0.00123 0.00000 -0.03493 -0.03426 2.56246 R2 2.02962 -0.00001 0.00000 0.00093 0.00093 2.03056 R3 2.87050 -0.00054 0.00000 -0.00375 -0.00412 2.86637 R4 4.23852 -0.00011 0.00000 0.12629 0.12634 4.36486 R5 2.59667 -0.00128 0.00000 -0.03408 -0.03330 2.56337 R6 2.02959 0.00000 0.00000 0.00105 0.00105 2.03065 R7 2.87032 -0.00048 0.00000 -0.00280 -0.00352 2.86680 R8 4.24178 -0.00005 0.00000 0.12207 0.12203 4.36381 R9 2.64623 -0.00479 0.00000 -0.09160 -0.09016 2.55608 R10 2.02826 -0.00025 0.00000 -0.00529 -0.00529 2.02297 R11 2.02826 -0.00024 0.00000 -0.00510 -0.00510 2.02315 R12 2.03905 -0.00015 0.00000 -0.00339 -0.00339 2.03566 R13 2.04977 -0.00004 0.00000 -0.00111 -0.00111 2.04866 R14 2.94209 0.00031 0.00000 0.04493 0.04348 2.98556 R15 2.04981 -0.00006 0.00000 -0.00132 -0.00132 2.04850 R16 2.03911 -0.00019 0.00000 -0.00410 -0.00410 2.03501 R17 2.79796 0.00008 0.00000 0.00017 0.00097 2.79893 R18 2.63700 0.00028 0.00000 0.00820 0.00856 2.64556 R19 2.25120 0.00004 0.00000 -0.00098 -0.00098 2.25022 R20 2.60221 -0.00086 0.00000 -0.01260 -0.01248 2.58973 R21 2.00898 -0.00002 0.00000 -0.00008 -0.00008 2.00890 R22 2.79770 0.00008 0.00000 0.00050 -0.00023 2.79747 R23 2.00894 -0.00002 0.00000 -0.00009 -0.00009 2.00885 R24 2.63730 0.00026 0.00000 0.00786 0.00731 2.64461 R25 2.25123 0.00001 0.00000 -0.00117 -0.00117 2.25006 A1 2.09367 0.00039 0.00000 -0.00915 -0.00977 2.08390 A2 2.08980 -0.00047 0.00000 -0.01136 -0.01117 2.07863 A3 1.64334 -0.00001 0.00000 0.00371 0.00321 1.64655 A4 2.02451 -0.00019 0.00000 -0.00135 -0.00265 2.02186 A5 1.70930 -0.00002 0.00000 0.05272 0.05296 1.76226 A6 1.72436 0.00073 0.00000 -0.00285 -0.00233 1.72203 A7 2.09379 0.00037 0.00000 -0.01291 -0.01377 2.08001 A8 2.09011 -0.00046 0.00000 -0.00652 -0.00607 2.08404 A9 1.64345 0.00000 0.00000 0.00529 0.00476 1.64822 A10 2.02453 -0.00019 0.00000 -0.00136 -0.00233 2.02220 A11 1.70976 -0.00002 0.00000 0.05772 0.05810 1.76786 A12 1.72267 0.00073 0.00000 -0.01202 -0.01188 1.71079 A13 2.07318 0.00070 0.00000 0.02630 0.02594 2.09912 A14 2.09456 0.00008 0.00000 0.00574 0.00228 2.09683 A15 2.08867 -0.00078 0.00000 -0.00431 -0.00780 2.08087 A16 2.07292 0.00070 0.00000 0.02400 0.02333 2.09625 A17 2.09426 0.00010 0.00000 0.00848 0.00491 2.09917 A18 2.08854 -0.00080 0.00000 -0.00314 -0.00686 2.08168 A19 1.94230 0.00016 0.00000 0.01419 0.01437 1.95666 A20 1.85519 -0.00023 0.00000 -0.03214 -0.03203 1.82316 A21 1.96490 -0.00050 0.00000 -0.00929 -0.00939 1.95551 A22 1.85683 -0.00022 0.00000 -0.01021 -0.01035 1.84648 A23 1.94316 0.00048 0.00000 0.00792 0.00770 1.95086 A24 1.89539 0.00029 0.00000 0.02810 0.02809 1.92349 A25 1.96486 -0.00053 0.00000 -0.01063 -0.01104 1.95383 A26 1.85537 -0.00021 0.00000 -0.02771 -0.02732 1.82805 A27 1.94185 0.00019 0.00000 0.01332 0.01345 1.95530 A28 1.89557 0.00029 0.00000 0.03093 0.03103 1.92659 A29 1.94325 0.00049 0.00000 0.00586 0.00583 1.94909 A30 1.85688 -0.00024 0.00000 -0.01285 -0.01304 1.84384 A31 1.86199 -0.00027 0.00000 -0.01610 -0.02355 1.83844 A32 2.28749 0.00033 0.00000 0.00945 0.00916 2.29665 A33 2.13336 -0.00005 0.00000 0.00997 0.00976 2.14312 A34 1.68380 0.00027 0.00000 -0.00313 -0.00205 1.68175 A35 1.87572 -0.00021 0.00000 -0.00794 -0.00801 1.86771 A36 1.56938 0.00053 0.00000 0.05003 0.04996 1.61934 A37 1.88388 0.00026 0.00000 0.00388 0.00159 1.88546 A38 2.09399 -0.00019 0.00000 -0.01696 -0.01625 2.07774 A39 2.21000 -0.00036 0.00000 -0.00778 -0.00755 2.20245 A40 1.87527 -0.00026 0.00000 -0.00989 -0.01000 1.86526 A41 1.68409 0.00038 0.00000 0.00415 0.00576 1.68985 A42 1.56770 0.00055 0.00000 0.05759 0.05728 1.62498 A43 1.88394 0.00024 0.00000 0.00186 -0.00138 1.88256 A44 2.21030 -0.00033 0.00000 -0.00577 -0.00534 2.20495 A45 2.09459 -0.00023 0.00000 -0.02309 -0.02243 2.07217 A46 1.86209 -0.00026 0.00000 -0.01596 -0.02403 1.83806 A47 2.28773 0.00030 0.00000 0.00801 0.01070 2.29843 A48 2.13313 -0.00004 0.00000 0.00953 0.01226 2.14539 A49 1.92340 0.00006 0.00000 -0.00690 -0.01592 1.90748 D1 2.95169 0.00012 0.00000 0.07254 0.07244 3.02413 D2 0.06047 0.00022 0.00000 -0.05833 -0.05887 0.00160 D3 -0.61285 -0.00067 0.00000 0.01377 0.01364 -0.59921 D4 2.77911 -0.00057 0.00000 -0.11710 -0.11766 2.66144 D5 1.17784 0.00008 0.00000 0.01037 0.01059 1.18843 D6 -1.71338 0.00018 0.00000 -0.12050 -0.12072 -1.83410 D7 2.77305 0.00061 0.00000 0.02280 0.02288 2.79593 D8 -1.49555 0.00030 0.00000 -0.00044 -0.00046 -1.49601 D9 0.57752 0.00023 0.00000 0.00822 0.00851 0.58603 D10 -0.77531 -0.00001 0.00000 -0.03543 -0.03547 -0.81078 D11 1.23927 -0.00031 0.00000 -0.05867 -0.05881 1.18046 D12 -2.97084 -0.00039 0.00000 -0.05002 -0.04984 -3.02068 D13 1.02850 0.00030 0.00000 0.02308 0.02334 1.05184 D14 3.04308 0.00000 0.00000 -0.00015 0.00001 3.04309 D15 -1.16703 -0.00007 0.00000 0.00850 0.00897 -1.15806 D16 -2.95557 0.00037 0.00000 0.04150 0.04309 -2.91248 D17 -1.01578 0.00070 0.00000 0.04255 0.04210 -0.97368 D18 1.23010 0.00047 0.00000 0.05229 0.05255 1.28265 D19 1.21504 -0.00002 0.00000 0.04121 0.04250 1.25754 D20 -3.12836 0.00031 0.00000 0.04226 0.04151 -3.08685 D21 -0.88248 0.00008 0.00000 0.05200 0.05196 -0.83052 D22 -0.84436 0.00001 0.00000 0.03015 0.03192 -0.81244 D23 1.09543 0.00034 0.00000 0.03120 0.03093 1.12636 D24 -2.94187 0.00011 0.00000 0.04094 0.04138 -2.90049 D25 -2.95186 -0.00011 0.00000 -0.05798 -0.05778 -3.00964 D26 -0.05756 -0.00026 0.00000 0.06715 0.06756 0.01000 D27 0.61147 0.00070 0.00000 -0.00190 -0.00214 0.60933 D28 -2.77741 0.00054 0.00000 0.12323 0.12320 -2.65421 D29 -1.17739 -0.00006 0.00000 0.01028 0.01009 -1.16730 D30 1.71691 -0.00022 0.00000 0.13541 0.13543 1.85234 D31 -0.57641 -0.00026 0.00000 0.04611 0.04593 -0.53047 D32 1.49698 -0.00033 0.00000 0.06028 0.06042 1.55740 D33 -2.77168 -0.00064 0.00000 0.03601 0.03614 -2.73554 D34 2.97077 0.00038 0.00000 0.10269 0.10244 3.07321 D35 -1.23903 0.00031 0.00000 0.11686 0.11692 -1.12211 D36 0.77549 0.00000 0.00000 0.09259 0.09265 0.86814 D37 1.16733 0.00007 0.00000 0.04340 0.04289 1.21022 D38 -3.04246 -0.00001 0.00000 0.05757 0.05737 -2.98509 D39 -1.02794 -0.00032 0.00000 0.03330 0.03310 -0.99485 D40 1.01131 -0.00068 0.00000 -0.01075 -0.00975 1.00155 D41 2.95116 -0.00034 0.00000 -0.00958 -0.01151 2.93965 D42 -1.23410 -0.00047 0.00000 -0.02512 -0.02510 -1.25921 D43 3.12410 -0.00031 0.00000 -0.01311 -0.01180 3.11230 D44 -1.21923 0.00003 0.00000 -0.01193 -0.01355 -1.23278 D45 0.87869 -0.00010 0.00000 -0.02748 -0.02715 0.85154 D46 -1.09996 -0.00033 0.00000 -0.00311 -0.00247 -1.10243 D47 0.83990 0.00001 0.00000 -0.00194 -0.00423 0.83567 D48 2.93782 -0.00013 0.00000 -0.01748 -0.01782 2.92000 D49 0.00080 -0.00001 0.00000 -0.02197 -0.02226 -0.02146 D50 2.89286 0.00002 0.00000 0.11015 0.10941 3.00226 D51 -2.89436 0.00002 0.00000 -0.14810 -0.14785 -3.04221 D52 -0.00229 0.00005 0.00000 -0.01598 -0.01619 -0.01848 D53 -0.00046 0.00001 0.00000 -0.03958 -0.03938 -0.03984 D54 -2.05019 0.00039 0.00000 -0.01891 -0.01869 -2.06888 D55 2.19406 0.00023 0.00000 -0.02544 -0.02546 2.16860 D56 -2.19552 -0.00020 0.00000 -0.05755 -0.05735 -2.25288 D57 2.03793 0.00019 0.00000 -0.03689 -0.03666 2.00127 D58 -0.00100 0.00002 0.00000 -0.04342 -0.04343 -0.04443 D59 2.04895 -0.00039 0.00000 -0.06674 -0.06675 1.98220 D60 -0.00078 0.00000 0.00000 -0.04608 -0.04605 -0.04683 D61 -2.03972 -0.00017 0.00000 -0.05261 -0.05283 -2.09254 D62 1.85407 0.00009 0.00000 -0.12151 -0.12128 1.73279 D63 -0.07892 0.00015 0.00000 -0.11266 -0.11222 -0.19114 D64 -2.79446 0.00084 0.00000 -0.06766 -0.06714 -2.86161 D65 -1.25890 -0.00033 0.00000 -0.25731 -0.25765 -1.51655 D66 3.09129 -0.00027 0.00000 -0.24846 -0.24860 2.84270 D67 0.37575 0.00042 0.00000 -0.20346 -0.20352 0.17223 D68 0.12901 -0.00016 0.00000 0.21665 0.21577 0.34477 D69 -3.03810 0.00023 0.00000 0.33774 0.33711 -2.70099 D70 0.00245 0.00000 0.00000 -0.02031 -0.02007 -0.01762 D71 -1.79664 -0.00042 0.00000 -0.02171 -0.02195 -1.81859 D72 1.80498 0.00035 0.00000 0.04582 0.04589 1.85087 D73 1.80136 0.00032 0.00000 -0.02551 -0.02499 1.77637 D74 0.00228 -0.00010 0.00000 -0.02690 -0.02687 -0.02459 D75 -2.67929 0.00068 0.00000 0.04062 0.04097 -2.63832 D76 -1.80259 -0.00036 0.00000 -0.07693 -0.07664 -1.87923 D77 2.68151 -0.00078 0.00000 -0.07832 -0.07852 2.60299 D78 -0.00005 0.00000 0.00000 -0.01080 -0.01068 -0.01074 D79 -1.85747 0.00008 0.00000 0.16570 0.16532 -1.69215 D80 1.26045 0.00025 0.00000 0.24392 0.24417 1.50462 D81 0.07516 0.00001 0.00000 0.15710 0.15643 0.23158 D82 -3.09011 0.00017 0.00000 0.23532 0.23528 -2.85483 D83 2.79276 -0.00075 0.00000 0.09967 0.09937 2.89213 D84 -0.37250 -0.00058 0.00000 0.17789 0.17822 -0.19429 D85 -0.12765 0.00010 0.00000 -0.23280 -0.23190 -0.35955 D86 3.03503 -0.00006 0.00000 -0.30251 -0.30207 2.73296 Item Value Threshold Converged? Maximum Force 0.004792 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.357247 0.001800 NO RMS Displacement 0.075645 0.001200 NO Predicted change in Energy=-1.095569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065895 1.365308 -0.004005 2 6 0 -1.057462 -1.351357 0.006202 3 6 0 -1.957031 -0.673776 -0.749902 4 6 0 -1.953709 0.678752 -0.765029 5 1 0 -0.998969 2.432943 -0.105405 6 1 0 -0.993849 -2.419962 -0.087309 7 1 0 -2.599830 -1.202425 -1.423204 8 1 0 -2.581043 1.196013 -1.461515 9 6 0 -0.660370 0.802519 1.344906 10 1 0 0.266722 1.222806 1.697436 11 1 0 -1.423991 1.158235 2.027275 12 6 0 -0.624160 -0.776956 1.341771 13 1 0 -1.336925 -1.172420 2.056381 14 1 0 0.336269 -1.153383 1.650894 15 6 0 1.792872 1.136922 -0.252434 16 6 0 0.772517 0.691318 -1.229190 17 6 0 0.766249 -0.679044 -1.240636 18 6 0 1.806483 -1.145796 -0.296439 19 8 0 2.161568 -0.016552 0.450045 20 1 0 0.526676 1.327001 -2.045018 21 1 0 0.506335 -1.300866 -2.062726 22 8 0 2.331806 2.187165 -0.096018 23 8 0 2.334953 -2.204036 -0.160164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.716697 0.000000 3 C 2.346987 1.356479 0.000000 4 C 1.355997 2.349340 1.352617 0.000000 5 H 1.074526 3.786397 3.314356 2.103287 0.000000 6 H 3.786872 1.074573 2.101408 3.314010 4.852941 7 H 3.310640 2.108147 1.070512 2.095113 4.185122 8 H 2.109187 3.311282 2.095684 1.070607 2.423218 9 C 1.516820 2.566904 2.872107 2.477876 2.208242 10 H 2.165889 3.352619 3.812029 3.360065 2.513293 11 H 2.072971 3.243013 3.369437 2.882267 2.520685 12 C 2.568178 1.517048 2.482396 2.885376 3.540939 13 H 3.280047 2.076861 2.916916 3.430395 4.217365 14 H 3.323937 2.164877 3.354559 3.799657 4.210603 15 C 2.878616 3.792471 4.193790 3.809139 3.081503 16 C 2.309784 3.007913 3.089276 2.765485 2.726594 17 C 3.010878 2.309228 2.767147 3.077009 3.753559 18 C 3.826450 2.887218 3.820009 4.205662 4.551310 19 O 3.540087 3.512956 4.339893 4.346879 4.037022 20 H 2.589110 3.727010 3.442272 2.865468 2.704219 21 H 3.717355 2.593931 2.860930 3.413901 4.476424 22 O 3.496897 4.900891 5.196794 4.592224 3.339844 23 O 4.932583 3.501888 4.594629 5.202783 5.711358 6 7 8 9 10 6 H 0.000000 7 H 2.417889 0.000000 8 H 4.181256 2.398817 0.000000 9 C 3.542151 3.929853 3.423423 0.000000 10 H 4.247836 4.882342 4.253170 1.077227 0.000000 11 H 4.178514 4.342939 3.675848 1.084103 1.723797 12 C 2.208712 3.424819 3.947203 1.579893 2.217930 13 H 2.503891 3.701802 4.419603 2.205517 2.904760 14 H 2.528791 4.251254 4.870057 2.216409 2.377662 15 C 4.521560 5.112639 4.538336 2.946475 2.477600 16 C 3.755529 3.872548 3.399272 2.948135 3.017192 17 C 2.731099 3.411415 3.843044 3.303831 3.535368 18 C 3.083682 4.548451 5.108018 3.546168 3.457843 19 O 4.002722 5.252263 5.255162 3.071642 2.585040 20 H 4.492700 4.069360 3.164736 3.629841 3.752919 21 H 2.721250 3.172845 4.015938 4.171017 4.534882 22 O 5.682049 6.129583 5.194521 3.598142 2.900179 23 O 3.336593 5.191395 6.117259 4.502951 4.412653 11 12 13 14 15 11 H 0.000000 12 C 2.203318 0.000000 13 H 2.332462 1.084017 0.000000 14 H 2.929804 1.076883 1.721732 0.000000 15 C 3.942808 3.470801 4.523197 3.315094 0.000000 16 C 3.955658 3.273588 4.326458 3.447915 1.481128 17 C 4.341888 2.934562 3.941711 2.961558 2.308296 18 C 4.598279 2.954285 3.926510 2.440019 2.283183 19 O 4.089501 3.022196 4.019428 2.462954 1.399970 20 H 4.518536 4.149868 5.151853 4.455146 2.202893 21 H 5.147956 3.625342 4.514548 3.720436 3.297748 22 O 4.435435 4.426170 5.420260 4.265340 1.190767 23 O 5.497219 3.612300 4.411348 2.894571 3.385908 16 17 18 19 20 16 C 0.000000 17 C 1.370424 0.000000 18 C 2.305233 1.480355 0.000000 19 O 2.291370 2.290025 1.399470 0.000000 20 H 1.063065 2.174544 3.287881 3.271597 0.000000 21 H 2.175874 1.063037 2.198681 3.271586 2.628005 22 O 2.439882 3.460676 3.380054 2.276738 2.792307 23 O 3.459350 2.440052 1.190682 2.277610 4.392125 21 22 23 21 H 0.000000 22 O 4.400755 0.000000 23 O 2.789140 4.391671 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 1.442754 -1.342075 0.048467 2 6 0 1.390655 1.373534 0.105059 3 6 0 2.288512 0.723574 -0.676887 4 6 0 2.306766 -0.628383 -0.714983 5 1 0 1.391408 -2.408814 -0.070003 6 1 0 1.308281 2.442368 0.030793 7 1 0 2.911563 1.273911 -1.351374 8 1 0 2.930852 -1.123533 -1.430206 9 6 0 1.050389 -0.808704 1.413131 10 1 0 0.136108 -1.249998 1.773366 11 1 0 1.830745 -1.163227 2.076936 12 6 0 0.988651 0.769795 1.437472 13 1 0 1.706572 1.164870 2.147118 14 1 0 0.027475 1.125176 1.768414 15 6 0 -1.423018 -1.156502 -0.149883 16 6 0 -0.426151 -0.677905 -1.135246 17 6 0 -0.442184 0.692375 -1.123459 18 6 0 -1.474181 1.126102 -0.154792 19 8 0 -1.798702 -0.021170 0.577990 20 1 0 -0.183505 -1.295705 -1.965639 21 1 0 -0.205863 1.332069 -1.938930 22 8 0 -1.942296 -2.217922 -0.002695 23 8 0 -2.017350 2.173095 0.007989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2184148 0.8677196 0.6744886 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 821.5184106138 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= 2.55D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 -0.006555 -0.013571 -0.008473 Ang= -1.98 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) = -605.593703303 A.U. after 16 cycles NFock= 16 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 0.007073501 0.009646801 0.004305239 2 6 0.006476269 -0.008920787 0.005127238 3 6 -0.012368012 -0.038907860 -0.003746021 4 6 -0.011973292 0.038607349 -0.003400746 5 1 0.002159600 -0.000132844 -0.000579597 6 1 0.002316752 0.000091083 -0.000249001 7 1 0.003210864 -0.002442757 -0.005324866 8 1 0.002716233 0.002300653 -0.004571751 9 6 0.001754991 -0.008875782 -0.000169993 10 1 0.002467543 -0.001551420 -0.000374246 11 1 -0.001056840 -0.004172873 0.002538904 12 6 0.002281749 0.007606203 0.000095036 13 1 -0.001703592 0.004540133 0.002231198 14 1 0.001574534 0.001956501 -0.000090726 15 6 0.004693534 -0.005795684 -0.007263907 16 6 -0.002682775 0.003643254 0.000429091 17 6 0.000442526 -0.003290259 -0.001232889 18 6 -0.002037070 0.003294215 -0.000999509 19 8 0.012430590 0.000698379 0.002716241 20 1 -0.003506072 0.000519009 0.000281997 21 1 -0.003260786 0.000204804 -0.000392703 22 8 -0.006681768 0.000823025 0.006337803 23 8 -0.004328476 0.000158855 0.004333209 ------------------------------------------------------------------- Cartesian Forces: Max 0.038907860 RMS 0.007989319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039458731 RMS 0.004242817 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 --- -0.08257 0.00238 0.00393 0.00500 0.00876 Eigenvalues --- 0.00952 0.01058 0.01597 0.01719 0.02381 Eigenvalues --- 0.02681 0.02738 0.03208 0.03309 0.03355 Eigenvalues --- 0.04071 0.04451 0.04869 0.05155 0.06808 Eigenvalues --- 0.06898 0.07109 0.07213 0.07521 0.08303 Eigenvalues --- 0.08733 0.09133 0.09528 0.10158 0.10556 Eigenvalues --- 0.11377 0.12322 0.13019 0.14449 0.15852 Eigenvalues --- 0.16047 0.19933 0.20918 0.22166 0.24877 Eigenvalues --- 0.25231 0.25747 0.27319 0.28377 0.29277 Eigenvalues --- 0.29773 0.29893 0.32612 0.35484 0.35606 Eigenvalues --- 0.35825 0.35827 0.35885 0.35914 0.36021 Eigenvalues --- 0.36059 0.37025 0.37070 0.38276 0.56764 Eigenvalues --- 0.57939 1.10341 1.110091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R20 R1 R5 1 0.54363 0.54163 -0.21054 -0.17478 -0.17459 R9 D28 D4 D75 D67 1 0.16855 -0.14020 0.13896 -0.12472 -0.12227 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03232 -0.17478 0.00429 -0.08257 2 R2 0.00087 -0.00154 0.00094 0.00238 3 R3 0.00206 -0.00409 -0.00011 0.00393 4 R4 -0.45589 0.54163 0.00053 0.00500 5 R5 0.03171 -0.17459 0.00564 0.00876 6 R6 0.00087 -0.00144 0.00370 0.00952 7 R7 0.00306 -0.00456 0.00282 0.01058 8 R8 -0.45790 0.54363 -0.00311 0.01597 9 R9 -0.20295 0.16855 0.00661 0.01719 10 R10 0.00013 0.00156 0.00046 0.02381 11 R11 0.00011 0.00156 0.00135 0.02681 12 R12 0.00100 0.00178 0.00044 0.02738 13 R13 -0.00045 0.00118 0.00037 0.03208 14 R14 -0.24569 -0.01372 0.00123 0.03309 15 R15 -0.00043 0.00108 0.00007 0.03355 16 R16 0.00106 0.00146 -0.00340 0.04071 17 R17 0.00220 0.00831 0.00214 0.04451 18 R18 0.06301 -0.00995 0.00025 0.04869 19 R19 -0.00023 -0.01045 0.00058 0.05155 20 R20 0.01346 -0.21054 0.00032 0.06808 21 R21 0.00297 -0.00582 0.00411 0.06898 22 R22 0.00204 0.00821 0.00456 0.07109 23 R23 0.00297 -0.00589 0.00103 0.07213 24 R24 0.06277 -0.00985 0.00058 0.07521 25 R25 -0.00022 -0.01054 -0.00015 0.08303 26 A1 0.05239 0.00363 -0.00501 0.08733 27 A2 -0.13768 0.03877 -0.00042 0.09133 28 A3 0.00221 -0.03926 -0.00358 0.09528 29 A4 0.04647 0.00919 0.00375 0.10158 30 A5 0.04422 -0.01549 -0.00042 0.10556 31 A6 0.03190 -0.05495 0.00742 0.11377 32 A7 0.05320 0.00269 0.00575 0.12322 33 A8 -0.13846 0.03842 0.00056 0.13019 34 A9 0.00187 -0.03842 0.00031 0.14449 35 A10 0.04632 0.00969 -0.00002 0.15852 36 A11 0.04118 -0.01519 -0.00180 0.16047 37 A12 0.03562 -0.05520 -0.00027 0.19933 38 A13 0.04272 0.01046 -0.02157 0.20918 39 A14 -0.00653 0.00541 0.01119 0.22166 40 A15 -0.03682 -0.01873 -0.00104 0.24877 41 A16 0.04331 0.00975 -0.00832 0.25231 42 A17 -0.00699 0.00615 -0.00029 0.25747 43 A18 -0.03699 -0.01860 0.01107 0.27319 44 A19 -0.00548 0.00977 0.00029 0.28377 45 A20 0.00340 -0.00657 -0.00035 0.29277 46 A21 0.04884 0.01175 -0.00256 0.29773 47 A22 0.00249 -0.00754 -0.00516 0.29893 48 A23 -0.04102 0.00395 -0.01266 0.32612 49 A24 -0.00804 -0.01403 -0.00814 0.35484 50 A25 0.05038 0.00878 -0.00054 0.35606 51 A26 0.00147 -0.00539 -0.00005 0.35825 52 A27 -0.00492 0.01100 0.00014 0.35827 53 A28 -0.00867 -0.01299 -0.00002 0.35885 54 A29 -0.04149 0.00428 0.00196 0.35914 55 A30 0.00302 -0.00801 0.00002 0.36021 56 A31 -0.06629 0.01449 0.00028 0.36059 57 A32 0.01469 0.01192 -0.00452 0.37025 58 A33 0.06113 -0.02804 -0.00003 0.37070 59 A34 0.03677 -0.03810 0.03840 0.38276 60 A35 0.03364 -0.00784 0.00028 0.56764 61 A36 0.03093 -0.07161 -0.00022 0.57939 62 A37 0.02294 0.02017 -0.00007 1.10341 63 A38 -0.12282 0.00828 -0.00275 1.11009 64 A39 0.04125 0.03231 0.000001000.00000 65 A40 0.03169 -0.00850 0.000001000.00000 66 A41 0.03640 -0.03540 0.000001000.00000 67 A42 0.03271 -0.07176 0.000001000.00000 68 A43 0.02330 0.01974 0.000001000.00000 69 A44 0.03992 0.03309 0.000001000.00000 70 A45 -0.12271 0.00852 0.000001000.00000 71 A46 -0.06742 0.01478 0.000001000.00000 72 A47 0.01243 0.01238 0.000001000.00000 73 A48 0.05966 -0.02758 0.000001000.00000 74 A49 0.02299 -0.05419 0.000001000.00000 75 D1 0.00842 -0.00877 0.000001000.00000 76 D2 0.01748 0.01883 0.000001000.00000 77 D3 -0.06759 0.11136 0.000001000.00000 78 D4 -0.05853 0.13896 0.000001000.00000 79 D5 -0.05681 0.03226 0.000001000.00000 80 D6 -0.04776 0.05985 0.000001000.00000 81 D7 0.03502 -0.07934 0.000001000.00000 82 D8 0.03731 -0.08734 0.000001000.00000 83 D9 0.05528 -0.10202 0.000001000.00000 84 D10 -0.03442 0.03476 0.000001000.00000 85 D11 -0.03213 0.02676 0.000001000.00000 86 D12 -0.01416 0.01208 0.000001000.00000 87 D13 0.04827 -0.01059 0.000001000.00000 88 D14 0.05056 -0.01860 0.000001000.00000 89 D15 0.06853 -0.03328 0.000001000.00000 90 D16 0.00936 -0.01190 0.000001000.00000 91 D17 0.05559 -0.00626 0.000001000.00000 92 D18 0.12460 -0.00459 0.000001000.00000 93 D19 -0.05477 -0.00181 0.000001000.00000 94 D20 -0.00854 0.00383 0.000001000.00000 95 D21 0.06047 0.00550 0.000001000.00000 96 D22 -0.12589 0.00951 0.000001000.00000 97 D23 -0.07966 0.01515 0.000001000.00000 98 D24 -0.01065 0.01682 0.000001000.00000 99 D25 -0.00962 0.00803 0.000001000.00000 100 D26 -0.01815 -0.02050 0.000001000.00000 101 D27 0.06754 -0.11167 0.000001000.00000 102 D28 0.05902 -0.14020 0.000001000.00000 103 D29 0.05221 -0.03220 0.000001000.00000 104 D30 0.04369 -0.06073 0.000001000.00000 105 D31 -0.06071 0.10183 0.000001000.00000 106 D32 -0.04343 0.08759 0.000001000.00000 107 D33 -0.04136 0.08030 0.000001000.00000 108 D34 0.00997 -0.01182 0.000001000.00000 109 D35 0.02725 -0.02607 0.000001000.00000 110 D36 0.02932 -0.03336 0.000001000.00000 111 D37 -0.07047 0.03308 0.000001000.00000 112 D38 -0.05319 0.01883 0.000001000.00000 113 D39 -0.05112 0.01155 0.000001000.00000 114 D40 -0.05861 0.00887 0.000001000.00000 115 D41 -0.01234 0.01485 0.000001000.00000 116 D42 -0.12673 0.00686 0.000001000.00000 117 D43 0.00596 -0.00225 0.000001000.00000 118 D44 0.05223 0.00373 0.000001000.00000 119 D45 -0.06216 -0.00426 0.000001000.00000 120 D46 0.07670 -0.01288 0.000001000.00000 121 D47 0.12297 -0.00691 0.000001000.00000 122 D48 0.00858 -0.01490 0.000001000.00000 123 D49 0.00246 -0.00044 0.000001000.00000 124 D50 -0.00454 -0.02610 0.000001000.00000 125 D51 0.00887 0.02617 0.000001000.00000 126 D52 0.00187 0.00052 0.000001000.00000 127 D53 0.00248 -0.00035 0.000001000.00000 128 D54 -0.02475 0.00917 0.000001000.00000 129 D55 0.00284 0.02475 0.000001000.00000 130 D56 0.00367 -0.02608 0.000001000.00000 131 D57 -0.02356 -0.01656 0.000001000.00000 132 D58 0.00403 -0.00098 0.000001000.00000 133 D59 0.03120 -0.01017 0.000001000.00000 134 D60 0.00397 -0.00066 0.000001000.00000 135 D61 0.03156 0.01492 0.000001000.00000 136 D62 -0.03544 0.00037 0.000001000.00000 137 D63 -0.09146 0.01879 0.000001000.00000 138 D64 -0.00045 -0.10286 0.000001000.00000 139 D65 0.06992 -0.01904 0.000001000.00000 140 D66 0.01390 -0.00062 0.000001000.00000 141 D67 0.10492 -0.12227 0.000001000.00000 142 D68 0.15666 -0.04446 0.000001000.00000 143 D69 0.06556 -0.02997 0.000001000.00000 144 D70 0.00061 -0.00009 0.000001000.00000 145 D71 -0.06191 0.03532 0.000001000.00000 146 D72 0.09393 -0.08668 0.000001000.00000 147 D73 0.06428 -0.03813 0.000001000.00000 148 D74 0.00177 -0.00272 0.000001000.00000 149 D75 0.15760 -0.12472 0.000001000.00000 150 D76 -0.09216 0.08597 0.000001000.00000 151 D77 -0.15467 0.12138 0.000001000.00000 152 D78 0.00116 -0.00062 0.000001000.00000 153 D79 0.03262 0.00450 0.000001000.00000 154 D80 -0.06711 0.01411 0.000001000.00000 155 D81 0.08666 -0.01353 0.000001000.00000 156 D82 -0.01307 -0.00392 0.000001000.00000 157 D83 -0.00240 0.10595 0.000001000.00000 158 D84 -0.10214 0.11555 0.000001000.00000 159 D85 -0.15479 0.04370 0.000001000.00000 160 D86 -0.06745 0.03658 0.000001000.00000 RFO step: Lambda0=2.228194653D-04 Lambda=-1.39888843D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03901066 RMS(Int)= 0.00115927 Iteration 2 RMS(Cart)= 0.00138517 RMS(Int)= 0.00030267 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00030266 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56246 0.00988 0.00000 0.03404 0.03422 2.59669 R2 2.03056 0.00006 0.00000 -0.00011 -0.00011 2.03044 R3 2.86637 0.00558 0.00000 0.00776 0.00755 2.87392 R4 4.36486 -0.00235 0.00000 -0.08542 -0.08538 4.27948 R5 2.56337 0.01011 0.00000 0.03389 0.03411 2.59748 R6 2.03065 0.00007 0.00000 -0.00014 -0.00014 2.03051 R7 2.86680 0.00535 0.00000 0.00793 0.00775 2.87455 R8 4.36381 -0.00194 0.00000 -0.08382 -0.08380 4.28001 R9 2.55608 0.03946 0.00000 0.09712 0.09753 2.65361 R10 2.02297 0.00263 0.00000 0.00546 0.00546 2.02844 R11 2.02315 0.00249 0.00000 0.00522 0.00522 2.02837 R12 2.03566 0.00140 0.00000 0.00307 0.00307 2.03874 R13 2.04866 0.00097 0.00000 0.00180 0.00180 2.05046 R14 2.98556 -0.00673 0.00000 -0.04498 -0.04549 2.94007 R15 2.04850 0.00093 0.00000 0.00181 0.00181 2.05030 R16 2.03501 0.00069 0.00000 0.00230 0.00230 2.03731 R17 2.79893 0.00257 0.00000 0.00289 0.00305 2.80198 R18 2.64556 -0.00019 0.00000 -0.00361 -0.00350 2.64206 R19 2.25022 -0.00147 0.00000 0.00025 0.00025 2.25047 R20 2.58973 0.00550 0.00000 0.01690 0.01698 2.60670 R21 2.00890 0.00090 0.00000 0.00118 0.00118 2.01008 R22 2.79747 0.00273 0.00000 0.00409 0.00392 2.80139 R23 2.00885 0.00098 0.00000 0.00129 0.00129 2.01014 R24 2.64461 0.00008 0.00000 -0.00267 -0.00276 2.64185 R25 2.25006 -0.00157 0.00000 0.00027 0.00027 2.25033 A1 2.08390 -0.00262 0.00000 0.00024 0.00004 2.08394 A2 2.07863 0.00182 0.00000 0.00654 0.00667 2.08531 A3 1.64655 0.00097 0.00000 -0.00367 -0.00383 1.64272 A4 2.02186 0.00205 0.00000 0.00404 0.00379 2.02565 A5 1.76226 0.00089 0.00000 -0.02249 -0.02239 1.73987 A6 1.72203 -0.00461 0.00000 0.00305 0.00315 1.72518 A7 2.08001 -0.00262 0.00000 0.00208 0.00181 2.08182 A8 2.08404 0.00201 0.00000 0.00779 0.00800 2.09204 A9 1.64822 0.00084 0.00000 -0.00549 -0.00571 1.64251 A10 2.02220 0.00183 0.00000 0.00200 0.00170 2.02390 A11 1.76786 0.00099 0.00000 -0.02344 -0.02333 1.74453 A12 1.71079 -0.00451 0.00000 0.00346 0.00355 1.71435 A13 2.09912 -0.00620 0.00000 -0.02417 -0.02422 2.07491 A14 2.09683 0.00118 0.00000 0.00391 0.00273 2.09956 A15 2.08087 0.00479 0.00000 0.01251 0.01126 2.09213 A16 2.09625 -0.00575 0.00000 -0.02171 -0.02170 2.07456 A17 2.09917 0.00093 0.00000 0.00270 0.00163 2.10080 A18 2.08168 0.00456 0.00000 0.01181 0.01065 2.09234 A19 1.95666 -0.00138 0.00000 -0.00655 -0.00640 1.95026 A20 1.82316 0.00148 0.00000 0.02189 0.02207 1.84523 A21 1.95551 0.00488 0.00000 0.01231 0.01213 1.96764 A22 1.84648 0.00177 0.00000 0.01078 0.01053 1.85701 A23 1.95086 -0.00357 0.00000 -0.01170 -0.01171 1.93915 A24 1.92349 -0.00312 0.00000 -0.02547 -0.02556 1.89792 A25 1.95383 0.00478 0.00000 0.01354 0.01341 1.96723 A26 1.82805 0.00144 0.00000 0.02165 0.02187 1.84993 A27 1.95530 -0.00109 0.00000 -0.00664 -0.00654 1.94876 A28 1.92659 -0.00314 0.00000 -0.02647 -0.02660 1.90000 A29 1.94909 -0.00378 0.00000 -0.01300 -0.01301 1.93608 A30 1.84384 0.00186 0.00000 0.01212 0.01185 1.85569 A31 1.83844 0.00553 0.00000 0.02068 0.01944 1.85788 A32 2.29665 -0.00178 0.00000 -0.00638 -0.00664 2.29001 A33 2.14312 -0.00341 0.00000 -0.00842 -0.00867 2.13445 A34 1.68175 -0.00072 0.00000 0.00280 0.00297 1.68471 A35 1.86771 0.00220 0.00000 0.00756 0.00754 1.87526 A36 1.61934 -0.00262 0.00000 -0.02737 -0.02737 1.59197 A37 1.88546 -0.00285 0.00000 -0.00500 -0.00535 1.88011 A38 2.07774 0.00036 0.00000 0.00576 0.00583 2.08357 A39 2.20245 0.00309 0.00000 0.00931 0.00938 2.21183 A40 1.86526 0.00230 0.00000 0.00729 0.00723 1.87250 A41 1.68985 -0.00171 0.00000 -0.00692 -0.00667 1.68318 A42 1.62498 -0.00240 0.00000 -0.02671 -0.02670 1.59828 A43 1.88256 -0.00246 0.00000 -0.00216 -0.00267 1.87989 A44 2.20495 0.00248 0.00000 0.00561 0.00569 2.21064 A45 2.07217 0.00092 0.00000 0.01153 0.01151 2.08368 A46 1.83806 0.00529 0.00000 0.02022 0.01895 1.85701 A47 2.29843 -0.00168 0.00000 -0.00808 -0.00760 2.29084 A48 2.14539 -0.00356 0.00000 -0.01090 -0.01042 2.13497 A49 1.90748 -0.00453 0.00000 0.00306 0.00164 1.90912 D1 3.02413 -0.00054 0.00000 -0.03050 -0.03054 2.99360 D2 0.00160 0.00165 0.00000 0.03892 0.03878 0.04038 D3 -0.59921 0.00287 0.00000 -0.00471 -0.00481 -0.60402 D4 2.66144 0.00506 0.00000 0.06470 0.06450 2.72594 D5 1.18843 -0.00155 0.00000 -0.00201 -0.00207 1.18636 D6 -1.83410 0.00064 0.00000 0.06741 0.06724 -1.76686 D7 2.79593 -0.00145 0.00000 0.00117 0.00113 2.79706 D8 -1.49601 0.00082 0.00000 0.02306 0.02301 -1.47301 D9 0.58603 0.00053 0.00000 0.01229 0.01234 0.59837 D10 -0.81078 0.00058 0.00000 0.02501 0.02498 -0.78580 D11 1.18046 0.00285 0.00000 0.04690 0.04685 1.22732 D12 -3.02068 0.00256 0.00000 0.03612 0.03619 -2.98449 D13 1.05184 -0.00032 0.00000 0.00202 0.00206 1.05390 D14 3.04309 0.00195 0.00000 0.02390 0.02393 3.06702 D15 -1.15806 0.00167 0.00000 0.01313 0.01327 -1.14479 D16 -2.91248 -0.00271 0.00000 -0.02192 -0.02171 -2.93419 D17 -0.97368 -0.00551 0.00000 -0.02446 -0.02453 -0.99822 D18 1.28265 -0.00259 0.00000 -0.02383 -0.02382 1.25883 D19 1.25754 -0.00043 0.00000 -0.01656 -0.01639 1.24115 D20 -3.08685 -0.00323 0.00000 -0.01909 -0.01921 -3.10607 D21 -0.83052 -0.00030 0.00000 -0.01846 -0.01850 -0.84901 D22 -0.81244 -0.00144 0.00000 -0.01547 -0.01515 -0.82759 D23 1.12636 -0.00424 0.00000 -0.01800 -0.01797 1.10839 D24 -2.90049 -0.00132 0.00000 -0.01738 -0.01726 -2.91775 D25 -3.00964 0.00013 0.00000 0.02504 0.02513 -2.98451 D26 0.01000 -0.00184 0.00000 -0.04797 -0.04781 -0.03782 D27 0.60933 -0.00319 0.00000 -0.00286 -0.00281 0.60652 D28 -2.65421 -0.00515 0.00000 -0.07588 -0.07576 -2.72997 D29 -1.16730 0.00117 0.00000 -0.00518 -0.00512 -1.17242 D30 1.85234 -0.00080 0.00000 -0.07820 -0.07806 1.77428 D31 -0.53047 -0.00077 0.00000 -0.01260 -0.01263 -0.54310 D32 1.55740 -0.00113 0.00000 -0.02395 -0.02385 1.53355 D33 -2.73554 0.00135 0.00000 -0.00067 -0.00060 -2.73614 D34 3.07321 -0.00280 0.00000 -0.03957 -0.03963 3.03358 D35 -1.12211 -0.00315 0.00000 -0.05091 -0.05085 -1.17296 D36 0.86814 -0.00067 0.00000 -0.02764 -0.02760 0.84054 D37 1.21022 -0.00199 0.00000 -0.01511 -0.01527 1.19496 D38 -2.98509 -0.00235 0.00000 -0.02646 -0.02649 -3.01158 D39 -0.99485 0.00013 0.00000 -0.00319 -0.00324 -0.99808 D40 1.00155 0.00540 0.00000 0.02490 0.02508 1.02664 D41 2.93965 0.00269 0.00000 0.02179 0.02147 2.96113 D42 -1.25921 0.00300 0.00000 0.02812 0.02819 -1.23101 D43 3.11230 0.00312 0.00000 0.02060 0.02082 3.13312 D44 -1.23278 0.00041 0.00000 0.01750 0.01721 -1.21557 D45 0.85154 0.00072 0.00000 0.02383 0.02393 0.87547 D46 -1.10243 0.00395 0.00000 0.01746 0.01748 -1.08495 D47 0.83567 0.00124 0.00000 0.01436 0.01387 0.84954 D48 2.92000 0.00155 0.00000 0.02069 0.02059 2.94059 D49 -0.02146 0.00049 0.00000 0.00624 0.00620 -0.01526 D50 3.00226 -0.00192 0.00000 -0.06307 -0.06337 2.93889 D51 -3.04221 0.00267 0.00000 0.07916 0.07940 -2.96281 D52 -0.01848 0.00027 0.00000 0.00985 0.00983 -0.00865 D53 -0.03984 0.00002 0.00000 0.00103 0.00107 -0.03877 D54 -2.06888 -0.00271 0.00000 -0.01737 -0.01716 -2.08603 D55 2.16860 -0.00066 0.00000 -0.00747 -0.00749 2.16111 D56 -2.25288 0.00084 0.00000 0.00938 0.00944 -2.24343 D57 2.00127 -0.00189 0.00000 -0.00903 -0.00878 1.99249 D58 -0.04443 0.00016 0.00000 0.00088 0.00088 -0.04355 D59 1.98220 0.00285 0.00000 0.01956 0.01939 2.00159 D60 -0.04683 0.00012 0.00000 0.00115 0.00116 -0.04567 D61 -2.09254 0.00217 0.00000 0.01106 0.01082 -2.08172 D62 1.73279 0.00163 0.00000 0.05146 0.05155 1.78435 D63 -0.19114 0.00021 0.00000 0.04341 0.04356 -0.14758 D64 -2.86161 -0.00175 0.00000 0.02241 0.02255 -2.83906 D65 -1.51655 0.00519 0.00000 0.11466 0.11464 -1.40191 D66 2.84270 0.00378 0.00000 0.10662 0.10666 2.94935 D67 0.17223 0.00181 0.00000 0.08561 0.08564 0.25787 D68 0.34477 -0.00221 0.00000 -0.08438 -0.08440 0.26038 D69 -2.70099 -0.00544 0.00000 -0.14052 -0.14048 -2.84147 D70 -0.01762 0.00005 0.00000 0.00044 0.00045 -0.01718 D71 -1.81859 0.00200 0.00000 0.00610 0.00606 -1.81253 D72 1.85087 0.00013 0.00000 -0.02642 -0.02645 1.82442 D73 1.77637 -0.00097 0.00000 0.00469 0.00471 1.78108 D74 -0.02459 0.00097 0.00000 0.01034 0.01032 -0.01427 D75 -2.63832 -0.00090 0.00000 -0.02217 -0.02219 -2.66051 D76 -1.87923 0.00005 0.00000 0.02593 0.02601 -1.85322 D77 2.60299 0.00199 0.00000 0.03159 0.03162 2.63461 D78 -0.01074 0.00012 0.00000 -0.00092 -0.00089 -0.01163 D79 -1.69215 -0.00290 0.00000 -0.06484 -0.06498 -1.75713 D80 1.50462 -0.00385 0.00000 -0.09088 -0.09091 1.41371 D81 0.23158 -0.00169 0.00000 -0.06019 -0.06040 0.17118 D82 -2.85483 -0.00264 0.00000 -0.08623 -0.08633 -2.94116 D83 2.89213 0.00068 0.00000 -0.03223 -0.03231 2.85982 D84 -0.19429 -0.00027 0.00000 -0.05827 -0.05823 -0.25252 D85 -0.35955 0.00276 0.00000 0.09065 0.09064 -0.26891 D86 2.73296 0.00364 0.00000 0.11380 0.11370 2.84666 Item Value Threshold Converged? Maximum Force 0.039459 0.000450 NO RMS Force 0.004243 0.000300 NO Maximum Displacement 0.156114 0.001800 NO RMS Displacement 0.038897 0.001200 NO Predicted change in Energy=-8.336426D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046425 1.372476 -0.000859 2 6 0 -1.038660 -1.359036 0.008816 3 6 0 -1.961070 -0.700362 -0.768769 4 6 0 -1.958897 0.703814 -0.780895 5 1 0 -0.943273 2.436916 -0.104792 6 1 0 -0.936303 -2.424425 -0.086142 7 1 0 -2.547558 -1.240277 -1.487601 8 1 0 -2.537360 1.233170 -1.513889 9 6 0 -0.643515 0.790427 1.345157 10 1 0 0.292512 1.198755 1.693068 11 1 0 -1.401805 1.121018 2.047335 12 6 0 -0.609416 -0.765014 1.341775 13 1 0 -1.319013 -1.133006 2.075412 14 1 0 0.358237 -1.129667 1.646690 15 6 0 1.776272 1.135016 -0.258364 16 6 0 0.737426 0.695836 -1.220883 17 6 0 0.731558 -0.683515 -1.232025 18 6 0 1.780001 -1.146539 -0.291822 19 8 0 2.210809 -0.015129 0.407279 20 1 0 0.462473 1.339610 -2.021754 21 1 0 0.441583 -1.310894 -2.040610 22 8 0 2.249194 2.207890 -0.049727 23 8 0 2.252444 -2.224656 -0.111487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731540 0.000000 3 C 2.392263 1.374529 0.000000 4 C 1.374107 2.392870 1.404230 0.000000 5 H 1.074465 3.798849 3.364416 2.119493 0.000000 6 H 3.799455 1.074499 2.118613 3.363667 4.861382 7 H 3.360102 2.128413 1.073404 2.150685 4.243541 8 H 2.128745 3.359206 2.150781 1.073368 2.444520 9 C 1.520814 2.561667 2.902944 2.501565 2.214301 10 H 2.166177 3.339315 3.840042 3.381465 2.508487 11 H 2.093950 3.230805 3.400095 2.912610 2.563882 12 C 2.561739 1.521149 2.507099 2.912779 3.529359 13 H 3.265371 2.097739 2.947675 3.455698 4.199859 14 H 3.308808 2.164848 3.376082 3.824125 4.181164 15 C 2.844348 3.770348 4.194861 3.796112 3.019015 16 C 2.264603 2.981466 3.071752 2.731998 2.664915 17 C 2.983973 2.264881 2.732240 3.060514 3.716558 18 C 3.797207 2.842603 3.797653 4.200280 4.504703 19 O 3.563930 3.538914 4.388304 4.394893 4.027775 20 H 2.522274 3.695849 3.406614 2.794101 2.618195 21 H 3.684457 2.528554 2.786229 3.377607 4.439740 22 O 3.400207 4.851430 5.167328 4.528231 3.201145 23 O 4.882022 3.405164 4.528708 5.172952 5.651806 6 7 8 9 10 6 H 0.000000 7 H 2.441811 0.000000 8 H 4.240265 2.473607 0.000000 9 C 3.531234 3.971606 3.457862 0.000000 10 H 4.219361 4.912386 4.277142 1.078852 0.000000 11 H 4.163962 4.402754 3.739570 1.085057 1.732703 12 C 2.213469 3.462318 3.983030 1.555819 2.189354 13 H 2.546870 3.770397 4.468360 2.165449 2.860125 14 H 2.520900 4.275473 4.894563 2.186594 2.329811 15 C 4.478543 5.084147 4.493707 2.923250 2.452283 16 C 3.718203 3.822407 3.331487 2.915563 2.990316 17 C 2.669377 3.335852 3.799863 3.271880 3.505977 18 C 3.008921 4.490707 5.078983 3.507844 3.413623 19 O 3.994056 5.266272 5.272025 3.110579 2.608952 20 H 4.457704 4.000178 3.044381 3.586209 3.721375 21 H 2.637891 3.040686 3.952695 4.129940 4.501212 22 O 5.622015 6.079981 5.099505 3.510366 2.807898 23 O 3.195099 5.089471 6.071698 4.427089 4.337914 11 12 13 14 15 11 H 0.000000 12 C 2.163981 0.000000 13 H 2.255719 1.084974 0.000000 14 H 2.885108 1.078099 1.731180 0.000000 15 C 3.926400 3.444136 4.491239 3.281592 0.000000 16 C 3.929166 3.242728 4.294086 3.420412 1.482742 17 C 4.308339 2.903326 3.917401 2.936907 2.312251 18 C 4.553829 2.919506 3.899727 2.404065 2.281804 19 O 4.126935 3.064193 4.061030 2.492059 1.398119 20 H 4.481160 4.109953 5.106299 4.423310 2.208500 21 H 5.101330 3.583729 4.480288 3.692692 3.307608 22 O 4.348420 4.352711 5.330095 4.194381 1.190900 23 O 5.404404 3.526013 4.327763 2.806814 3.396426 16 17 18 19 20 16 C 0.000000 17 C 1.379409 0.000000 18 C 2.311809 1.482432 0.000000 19 O 2.308082 2.306999 1.398008 0.000000 20 H 1.063691 2.188404 3.302950 3.285148 0.000000 21 H 2.187793 1.063719 2.208310 3.286537 2.650653 22 O 2.437900 3.472935 3.395725 2.269833 2.799138 23 O 3.472076 2.437995 1.190823 2.269991 4.422342 21 22 23 21 H 0.000000 22 O 4.428647 0.000000 23 O 2.799232 4.432978 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 1.410552 -1.350233 0.074423 2 6 0 1.358640 1.380283 0.128264 3 6 0 2.292511 0.749259 -0.658517 4 6 0 2.313042 -0.654389 -0.693355 5 1 0 1.324739 -2.414377 -0.046863 6 1 0 1.239195 2.445279 0.050399 7 1 0 2.871066 1.310138 -1.367660 8 1 0 2.900868 -1.162401 -1.433964 9 6 0 0.996665 -0.796637 1.429083 10 1 0 0.066938 -1.225598 1.768970 11 1 0 1.759348 -1.126277 2.126936 12 6 0 0.937440 0.757902 1.450809 13 1 0 1.640112 1.125367 2.191344 14 1 0 -0.036346 1.101906 1.760160 15 6 0 -1.415300 -1.154215 -0.183354 16 6 0 -0.382525 -0.682797 -1.137117 17 6 0 -0.398932 0.696469 -1.125940 18 6 0 -1.455855 1.127226 -0.179913 19 8 0 -1.869169 -0.022162 0.500164 20 1 0 -0.096238 -1.308996 -1.947890 21 1 0 -0.118156 1.341457 -1.923845 22 8 0 -1.871076 -2.237818 0.007208 23 8 0 -1.945874 2.194517 0.017142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2077409 0.8861852 0.6817389 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 822.6633279359 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000074 0.008447 0.000188 Ang= 0.97 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) = -605.601423223 A.U. after 14 cycles NFock= 14 Conv=0.86D-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 -0.001963645 -0.001909285 -0.003570875 2 6 -0.002317039 0.002163619 -0.003084991 3 6 0.000105450 0.006017927 0.004081525 4 6 -0.000472567 -0.005878057 0.004831844 5 1 0.001078398 -0.000252012 -0.000079819 6 1 0.001240358 0.000212932 -0.000032682 7 1 0.002036954 0.000612493 -0.001330479 8 1 0.001814242 -0.000624515 -0.001153782 9 6 -0.000162203 0.000219086 -0.000835423 10 1 0.000149060 0.000544617 -0.000411227 11 1 0.000121976 -0.000067525 -0.000024569 12 6 0.000488634 -0.000823216 -0.000591555 13 1 -0.000191044 0.000383394 -0.000264776 14 1 -0.000431945 -0.000624772 0.000223663 15 6 0.002866158 -0.000578950 -0.003833991 16 6 -0.001433144 -0.002361755 0.002924901 17 6 -0.000375405 0.002366014 0.002039410 18 6 0.000779235 0.000091827 -0.002311771 19 8 0.003872946 0.000353283 -0.002453358 20 1 -0.000395814 -0.000646441 -0.000113529 21 1 -0.000045291 0.000756561 -0.000261810 22 8 -0.003741963 0.000636142 0.003446833 23 8 -0.003023350 -0.000591367 0.002806463 ------------------------------------------------------------------- Cartesian Forces: Max 0.006017927 RMS 0.002049041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007224781 RMS 0.001015279 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 16 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08011 0.00052 0.00298 0.00414 0.00496 Eigenvalues --- 0.00970 0.01041 0.01538 0.01643 0.02335 Eigenvalues --- 0.02590 0.02706 0.03203 0.03273 0.03334 Eigenvalues --- 0.03967 0.04453 0.04882 0.05177 0.06862 Eigenvalues --- 0.06893 0.07154 0.07320 0.07573 0.08364 Eigenvalues --- 0.08819 0.09122 0.09450 0.10088 0.10588 Eigenvalues --- 0.11541 0.12564 0.13019 0.14326 0.15637 Eigenvalues --- 0.15903 0.19926 0.21300 0.22593 0.24978 Eigenvalues --- 0.25263 0.25765 0.27573 0.28405 0.29369 Eigenvalues --- 0.29895 0.30102 0.32869 0.35563 0.35606 Eigenvalues --- 0.35825 0.35828 0.35885 0.35918 0.36021 Eigenvalues --- 0.36060 0.37040 0.37070 0.40599 0.56847 Eigenvalues --- 0.58160 1.10341 1.110111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R20 R1 R5 1 0.53936 0.53669 -0.21263 -0.17625 -0.17611 R9 D28 D4 D67 D75 1 0.17490 -0.14429 0.14360 -0.13189 -0.12478 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02810 -0.17625 -0.00030 -0.08011 2 R2 0.00090 -0.00144 -0.00747 0.00052 3 R3 0.00207 -0.00432 0.00281 0.00298 4 R4 -0.44835 0.53669 -0.00018 0.00414 5 R5 0.02748 -0.17611 -0.00006 0.00496 6 R6 0.00089 -0.00130 0.00007 0.00970 7 R7 0.00298 -0.00476 -0.00017 0.01041 8 R8 -0.45048 0.53936 -0.00131 0.01538 9 R9 -0.21363 0.17490 0.00148 0.01643 10 R10 -0.00036 0.00168 0.00014 0.02335 11 R11 -0.00035 0.00167 0.00098 0.02590 12 R12 0.00074 0.00232 0.00014 0.02706 13 R13 -0.00061 0.00130 -0.00043 0.03203 14 R14 -0.23909 -0.01048 -0.00078 0.03273 15 R15 -0.00060 0.00115 -0.00012 0.03334 16 R16 0.00087 0.00164 0.00080 0.03967 17 R17 0.00235 0.00833 0.00023 0.04453 18 R18 0.06249 -0.01010 0.00006 0.04882 19 R19 -0.00025 -0.01061 0.00018 0.05177 20 R20 0.01399 -0.21263 -0.00116 0.06862 21 R21 0.00290 -0.00550 0.00003 0.06893 22 R22 0.00198 0.00827 0.00041 0.07154 23 R23 0.00290 -0.00558 0.00009 0.07320 24 R24 0.06211 -0.00999 0.00018 0.07573 25 R25 -0.00024 -0.01073 0.00009 0.08364 26 A1 0.05234 0.00338 -0.00014 0.08819 27 A2 -0.13744 0.03728 -0.00015 0.09122 28 A3 0.00361 -0.03700 -0.00052 0.09450 29 A4 0.04800 0.00788 -0.00012 0.10088 30 A5 0.04728 -0.01716 -0.00017 0.10588 31 A6 0.02992 -0.05499 0.00010 0.11541 32 A7 0.05307 0.00221 -0.00107 0.12564 33 A8 -0.13834 0.03681 -0.00031 0.13019 34 A9 0.00356 -0.03636 0.00019 0.14326 35 A10 0.04825 0.00819 0.00001 0.15637 36 A11 0.04447 -0.01691 -0.00029 0.15903 37 A12 0.03333 -0.05442 -0.00042 0.19926 38 A13 0.04408 0.00952 0.00106 0.21300 39 A14 -0.00679 0.00513 0.00204 0.22593 40 A15 -0.03685 -0.02055 -0.00001 0.24978 41 A16 0.04447 0.00907 -0.00015 0.25263 42 A17 -0.00723 0.00587 0.00013 0.25765 43 A18 -0.03699 -0.02057 -0.00172 0.27573 44 A19 -0.00423 0.00981 0.00010 0.28405 45 A20 0.00229 -0.00788 -0.00011 0.29369 46 A21 0.04672 0.01325 -0.00105 0.29895 47 A22 0.00084 -0.00810 -0.00072 0.30102 48 A23 -0.04043 0.00519 0.00012 0.32869 49 A24 -0.00557 -0.01526 0.00126 0.35563 50 A25 0.04827 0.00981 0.00031 0.35606 51 A26 0.00028 -0.00662 -0.00003 0.35825 52 A27 -0.00355 0.01156 0.00003 0.35828 53 A28 -0.00603 -0.01445 0.00001 0.35885 54 A29 -0.04096 0.00576 -0.00010 0.35918 55 A30 0.00124 -0.00873 0.00003 0.36021 56 A31 -0.06543 0.01457 -0.00016 0.36060 57 A32 0.01089 0.01298 0.00047 0.37040 58 A33 0.05836 -0.02841 0.00000 0.37070 59 A34 0.03533 -0.04153 -0.00889 0.40599 60 A35 0.03375 -0.00721 0.00013 0.56847 61 A36 0.03316 -0.07026 -0.00020 0.58160 62 A37 0.02479 0.01923 0.00005 1.10341 63 A38 -0.12289 0.00578 -0.00029 1.11011 64 A39 0.04078 0.03375 0.000001000.00000 65 A40 0.03209 -0.00787 0.000001000.00000 66 A41 0.03555 -0.03854 0.000001000.00000 67 A42 0.03460 -0.07038 0.000001000.00000 68 A43 0.02521 0.01890 0.000001000.00000 69 A44 0.04014 0.03393 0.000001000.00000 70 A45 -0.12291 0.00531 0.000001000.00000 71 A46 -0.06607 0.01479 0.000001000.00000 72 A47 0.01040 0.01309 0.000001000.00000 73 A48 0.05812 -0.02821 0.000001000.00000 74 A49 0.03080 -0.05854 0.000001000.00000 75 D1 0.01162 -0.01263 0.000001000.00000 76 D2 0.01408 0.02350 0.000001000.00000 77 D3 -0.06624 0.10746 0.000001000.00000 78 D4 -0.06378 0.14360 0.000001000.00000 79 D5 -0.05669 0.02877 0.000001000.00000 80 D6 -0.05423 0.06490 0.000001000.00000 81 D7 0.03543 -0.07652 0.000001000.00000 82 D8 0.03562 -0.08575 0.000001000.00000 83 D9 0.05601 -0.10199 0.000001000.00000 84 D10 -0.03671 0.03820 0.000001000.00000 85 D11 -0.03651 0.02897 0.000001000.00000 86 D12 -0.01612 0.01273 0.000001000.00000 87 D13 0.04843 -0.00949 0.000001000.00000 88 D14 0.04863 -0.01872 0.000001000.00000 89 D15 0.06901 -0.03495 0.000001000.00000 90 D16 0.00893 -0.01013 0.000001000.00000 91 D17 0.05722 -0.00698 0.000001000.00000 92 D18 0.12516 -0.00213 0.000001000.00000 93 D19 -0.05469 -0.00149 0.000001000.00000 94 D20 -0.00640 0.00166 0.000001000.00000 95 D21 0.06155 0.00651 0.000001000.00000 96 D22 -0.12618 0.01020 0.000001000.00000 97 D23 -0.07789 0.01335 0.000001000.00000 98 D24 -0.00994 0.01820 0.000001000.00000 99 D25 -0.01257 0.01155 0.000001000.00000 100 D26 -0.01410 -0.02506 0.000001000.00000 101 D27 0.06683 -0.10769 0.000001000.00000 102 D28 0.06530 -0.14429 0.000001000.00000 103 D29 0.05264 -0.02933 0.000001000.00000 104 D30 0.05111 -0.06594 0.000001000.00000 105 D31 -0.06164 0.09798 0.000001000.00000 106 D32 -0.04181 0.08162 0.000001000.00000 107 D33 -0.04197 0.07328 0.000001000.00000 108 D34 0.01195 -0.01564 0.000001000.00000 109 D35 0.03179 -0.03200 0.000001000.00000 110 D36 0.03162 -0.04034 0.000001000.00000 111 D37 -0.07092 0.03108 0.000001000.00000 112 D38 -0.05108 0.01472 0.000001000.00000 113 D39 -0.05124 0.00638 0.000001000.00000 114 D40 -0.06021 0.00745 0.000001000.00000 115 D41 -0.01209 0.01138 0.000001000.00000 116 D42 -0.12788 0.00277 0.000001000.00000 117 D43 0.00381 -0.00241 0.000001000.00000 118 D44 0.05193 0.00152 0.000001000.00000 119 D45 -0.06386 -0.00709 0.000001000.00000 120 D46 0.07511 -0.01329 0.000001000.00000 121 D47 0.12323 -0.00936 0.000001000.00000 122 D48 0.00744 -0.01797 0.000001000.00000 123 D49 0.00202 0.00077 0.000001000.00000 124 D50 0.00280 -0.03228 0.000001000.00000 125 D51 0.00016 0.03431 0.000001000.00000 126 D52 0.00094 0.00125 0.000001000.00000 127 D53 0.00237 0.00242 0.000001000.00000 128 D54 -0.02307 0.01409 0.000001000.00000 129 D55 0.00257 0.03005 0.000001000.00000 130 D56 0.00375 -0.02533 0.000001000.00000 131 D57 -0.02168 -0.01366 0.000001000.00000 132 D58 0.00395 0.00230 0.000001000.00000 133 D59 0.02934 -0.00925 0.000001000.00000 134 D60 0.00390 0.00242 0.000001000.00000 135 D61 0.02954 0.01838 0.000001000.00000 136 D62 -0.04093 -0.00420 0.000001000.00000 137 D63 -0.09692 0.01488 0.000001000.00000 138 D64 -0.00244 -0.10860 0.000001000.00000 139 D65 0.06028 -0.02749 0.000001000.00000 140 D66 0.00429 -0.00841 0.000001000.00000 141 D67 0.09877 -0.13189 0.000001000.00000 142 D68 0.16528 -0.03536 0.000001000.00000 143 D69 0.07631 -0.01580 0.000001000.00000 144 D70 0.00057 0.00120 0.000001000.00000 145 D71 -0.06195 0.04011 0.000001000.00000 146 D72 0.09625 -0.08291 0.000001000.00000 147 D73 0.06357 -0.04067 0.000001000.00000 148 D74 0.00105 -0.00176 0.000001000.00000 149 D75 0.15925 -0.12478 0.000001000.00000 150 D76 -0.09489 0.08475 0.000001000.00000 151 D77 -0.15740 0.12366 0.000001000.00000 152 D78 0.00080 0.00064 0.000001000.00000 153 D79 0.03980 0.00723 0.000001000.00000 154 D80 -0.05917 0.02076 0.000001000.00000 155 D81 0.09402 -0.01147 0.000001000.00000 156 D82 -0.00495 0.00206 0.000001000.00000 157 D83 -0.00027 0.11019 0.000001000.00000 158 D84 -0.09924 0.12372 0.000001000.00000 159 D85 -0.16408 0.03476 0.000001000.00000 160 D86 -0.07676 0.02349 0.000001000.00000 RFO step: Lambda0=1.092342857D-06 Lambda=-7.87346870D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05124018 RMS(Int)= 0.01663866 Iteration 2 RMS(Cart)= 0.01542316 RMS(Int)= 0.00132398 Iteration 3 RMS(Cart)= 0.00050363 RMS(Int)= 0.00121431 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00121431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59669 -0.00338 0.00000 -0.04000 -0.03936 2.55732 R2 2.03044 -0.00014 0.00000 -0.00276 -0.00276 2.02768 R3 2.87392 -0.00134 0.00000 -0.01603 -0.01644 2.85749 R4 4.27948 -0.00150 0.00000 -0.02762 -0.02760 4.25188 R5 2.59748 -0.00322 0.00000 -0.03901 -0.03849 2.55899 R6 2.03051 -0.00009 0.00000 -0.00256 -0.00256 2.02795 R7 2.87455 -0.00128 0.00000 -0.01435 -0.01475 2.85981 R8 4.28001 -0.00113 0.00000 -0.02567 -0.02575 4.25426 R9 2.65361 -0.00722 0.00000 -0.06751 -0.06633 2.58728 R10 2.02844 -0.00053 0.00000 -0.00340 -0.00340 2.02504 R11 2.02837 -0.00050 0.00000 -0.00312 -0.00312 2.02526 R12 2.03874 0.00020 0.00000 0.00259 0.00259 2.04132 R13 2.05046 -0.00012 0.00000 -0.00143 -0.00143 2.04903 R14 2.94007 -0.00034 0.00000 0.01579 0.01472 2.95479 R15 2.05030 -0.00018 0.00000 -0.00159 -0.00159 2.04871 R16 2.03731 -0.00011 0.00000 0.00232 0.00232 2.03964 R17 2.80198 -0.00040 0.00000 -0.00788 -0.00725 2.79472 R18 2.64206 0.00010 0.00000 -0.00670 -0.00633 2.63574 R19 2.25047 -0.00031 0.00000 -0.00035 -0.00035 2.25012 R20 2.60670 -0.00348 0.00000 -0.04719 -0.04729 2.55941 R21 2.01008 -0.00020 0.00000 -0.00262 -0.00262 2.00746 R22 2.80139 -0.00059 0.00000 -0.00844 -0.00906 2.79233 R23 2.01014 -0.00023 0.00000 -0.00296 -0.00296 2.00718 R24 2.64185 0.00037 0.00000 -0.00511 -0.00550 2.63635 R25 2.25033 -0.00024 0.00000 -0.00001 -0.00001 2.25032 A1 2.08394 0.00052 0.00000 0.01938 0.01939 2.10332 A2 2.08531 -0.00012 0.00000 -0.00182 -0.00156 2.08374 A3 1.64272 -0.00015 0.00000 0.00626 0.00589 1.64860 A4 2.02565 -0.00028 0.00000 -0.00095 -0.00197 2.02368 A5 1.73987 -0.00067 0.00000 -0.04072 -0.04066 1.69920 A6 1.72518 0.00055 0.00000 -0.00327 -0.00287 1.72231 A7 2.08182 0.00054 0.00000 0.02210 0.02197 2.10379 A8 2.09204 0.00001 0.00000 0.00096 0.00105 2.09309 A9 1.64251 -0.00034 0.00000 -0.00163 -0.00196 1.64055 A10 2.02390 -0.00041 0.00000 -0.00363 -0.00470 2.01920 A11 1.74453 -0.00065 0.00000 -0.04232 -0.04219 1.70234 A12 1.71435 0.00070 0.00000 -0.00079 -0.00039 1.71395 A13 2.07491 0.00102 0.00000 0.01264 0.01247 2.08737 A14 2.09956 -0.00050 0.00000 -0.01149 -0.01333 2.08624 A15 2.09213 -0.00070 0.00000 -0.01734 -0.01918 2.07295 A16 2.07456 0.00082 0.00000 0.00957 0.00902 2.08358 A17 2.10080 -0.00039 0.00000 -0.01134 -0.01379 2.08701 A18 2.09234 -0.00064 0.00000 -0.01664 -0.01902 2.07332 A19 1.95026 -0.00014 0.00000 -0.01528 -0.01524 1.93502 A20 1.84523 0.00017 0.00000 0.00598 0.00601 1.85124 A21 1.96764 -0.00067 0.00000 -0.01065 -0.01055 1.95710 A22 1.85701 -0.00008 0.00000 -0.00407 -0.00414 1.85287 A23 1.93915 0.00065 0.00000 0.02060 0.02040 1.95955 A24 1.89792 0.00009 0.00000 0.00347 0.00353 1.90145 A25 1.96723 -0.00117 0.00000 -0.01175 -0.01163 1.95560 A26 1.84993 0.00045 0.00000 0.00847 0.00846 1.85838 A27 1.94876 0.00008 0.00000 -0.01463 -0.01456 1.93420 A28 1.90000 0.00009 0.00000 0.00270 0.00276 1.90275 A29 1.93608 0.00081 0.00000 0.02073 0.02052 1.95659 A30 1.85569 -0.00022 0.00000 -0.00538 -0.00543 1.85027 A31 1.85788 -0.00032 0.00000 0.00909 0.00150 1.85938 A32 2.29001 0.00012 0.00000 -0.00080 -0.00225 2.28776 A33 2.13445 0.00026 0.00000 -0.00231 -0.00373 2.13071 A34 1.68471 0.00028 0.00000 0.00356 0.00454 1.68925 A35 1.87526 -0.00015 0.00000 0.00399 0.00386 1.87912 A36 1.59197 -0.00050 0.00000 -0.03513 -0.03553 1.55644 A37 1.88011 0.00062 0.00000 0.01249 0.01062 1.89073 A38 2.08357 -0.00002 0.00000 0.00681 0.00767 2.09123 A39 2.21183 -0.00038 0.00000 -0.00383 -0.00356 2.20827 A40 1.87250 -0.00034 0.00000 -0.00213 -0.00212 1.87038 A41 1.68318 0.00004 0.00000 -0.00514 -0.00406 1.67912 A42 1.59828 -0.00026 0.00000 -0.03248 -0.03290 1.56538 A43 1.87989 0.00077 0.00000 0.01499 0.01255 1.89244 A44 2.21064 -0.00048 0.00000 -0.00316 -0.00291 2.20773 A45 2.08368 0.00000 0.00000 0.00933 0.01028 2.09396 A46 1.85701 -0.00037 0.00000 0.00940 0.00216 1.85917 A47 2.29084 0.00013 0.00000 -0.00266 -0.00089 2.28994 A48 2.13497 0.00026 0.00000 -0.00442 -0.00262 2.13234 A49 1.90912 -0.00029 0.00000 0.02002 0.01239 1.92150 D1 2.99360 -0.00073 0.00000 -0.05868 -0.05880 2.93480 D2 0.04038 0.00058 0.00000 0.05393 0.05371 0.09408 D3 -0.60402 -0.00050 0.00000 -0.01852 -0.01849 -0.62251 D4 2.72594 0.00081 0.00000 0.09409 0.09402 2.81996 D5 1.18636 0.00003 0.00000 -0.01897 -0.01865 1.16771 D6 -1.76686 0.00134 0.00000 0.09364 0.09385 -1.67301 D7 2.79706 0.00000 0.00000 0.00736 0.00741 2.80447 D8 -1.47301 -0.00006 0.00000 -0.00168 -0.00167 -1.47468 D9 0.59837 -0.00022 0.00000 0.00046 0.00056 0.59893 D10 -0.78580 0.00043 0.00000 0.05141 0.05138 -0.73442 D11 1.22732 0.00037 0.00000 0.04237 0.04230 1.26961 D12 -2.98449 0.00021 0.00000 0.04451 0.04453 -2.93996 D13 1.05390 -0.00013 0.00000 0.00242 0.00261 1.05651 D14 3.06702 -0.00019 0.00000 -0.00662 -0.00647 3.06054 D15 -1.14479 -0.00035 0.00000 -0.00448 -0.00424 -1.14903 D16 -2.93419 0.00009 0.00000 -0.00038 0.00083 -2.93336 D17 -0.99822 0.00083 0.00000 0.01538 0.01499 -0.98323 D18 1.25883 0.00016 0.00000 -0.00252 -0.00238 1.25645 D19 1.24115 -0.00029 0.00000 -0.01432 -0.01313 1.22802 D20 -3.10607 0.00045 0.00000 0.00144 0.00103 -3.10504 D21 -0.84901 -0.00022 0.00000 -0.01646 -0.01634 -0.86535 D22 -0.82759 0.00003 0.00000 -0.00142 0.00003 -0.82756 D23 1.10839 0.00077 0.00000 0.01434 0.01418 1.12257 D24 -2.91775 0.00010 0.00000 -0.00356 -0.00318 -2.92093 D25 -2.98451 0.00056 0.00000 0.03852 0.03880 -2.94571 D26 -0.03782 -0.00058 0.00000 -0.05751 -0.05715 -0.09496 D27 0.60652 0.00032 0.00000 -0.00882 -0.00883 0.59769 D28 -2.72997 -0.00081 0.00000 -0.10485 -0.10477 -2.83474 D29 -1.17242 -0.00029 0.00000 -0.00710 -0.00739 -1.17981 D30 1.77428 -0.00143 0.00000 -0.10313 -0.10334 1.67094 D31 -0.54310 0.00015 0.00000 0.00529 0.00516 -0.53793 D32 1.53355 -0.00011 0.00000 0.00741 0.00734 1.54089 D33 -2.73614 -0.00007 0.00000 -0.00152 -0.00164 -2.73778 D34 3.03358 -0.00031 0.00000 -0.04690 -0.04682 2.98675 D35 -1.17296 -0.00057 0.00000 -0.04479 -0.04464 -1.21760 D36 0.84054 -0.00053 0.00000 -0.05372 -0.05362 0.78691 D37 1.19496 0.00017 0.00000 0.00313 0.00287 1.19783 D38 -3.01158 -0.00008 0.00000 0.00524 0.00505 -3.00653 D39 -0.99808 -0.00005 0.00000 -0.00369 -0.00393 -1.00202 D40 1.02664 -0.00083 0.00000 -0.01099 -0.01049 1.01615 D41 2.96113 -0.00006 0.00000 0.00266 0.00096 2.96209 D42 -1.23101 -0.00010 0.00000 0.00687 0.00661 -1.22441 D43 3.13312 -0.00047 0.00000 0.00348 0.00423 3.13735 D44 -1.21557 0.00029 0.00000 0.01713 0.01568 -1.19989 D45 0.87547 0.00025 0.00000 0.02134 0.02133 0.89679 D46 -1.08495 -0.00088 0.00000 -0.01150 -0.01108 -1.09603 D47 0.84954 -0.00012 0.00000 0.00216 0.00037 0.84991 D48 2.94059 -0.00016 0.00000 0.00636 0.00601 2.94660 D49 -0.01526 0.00022 0.00000 0.01873 0.01879 0.00353 D50 2.93889 -0.00106 0.00000 -0.09275 -0.09228 2.84661 D51 -2.96281 0.00133 0.00000 0.11369 0.11338 -2.84943 D52 -0.00865 0.00005 0.00000 0.00221 0.00230 -0.00635 D53 -0.03877 0.00015 0.00000 0.00251 0.00247 -0.03630 D54 -2.08603 0.00023 0.00000 -0.00267 -0.00277 -2.08881 D55 2.16111 -0.00001 0.00000 -0.00965 -0.00982 2.15129 D56 -2.24343 0.00035 0.00000 0.01481 0.01495 -2.22849 D57 1.99249 0.00043 0.00000 0.00962 0.00970 2.00219 D58 -0.04355 0.00019 0.00000 0.00265 0.00265 -0.04090 D59 2.00159 0.00002 0.00000 0.00582 0.00587 2.00746 D60 -0.04567 0.00010 0.00000 0.00063 0.00063 -0.04505 D61 -2.08172 -0.00014 0.00000 -0.00634 -0.00642 -2.08814 D62 1.78435 0.00063 0.00000 0.12843 0.12866 1.91300 D63 -0.14758 0.00053 0.00000 0.11973 0.12005 -0.02753 D64 -2.83906 0.00021 0.00000 0.09088 0.09124 -2.74781 D65 -1.40191 0.00225 0.00000 0.28518 0.28514 -1.11677 D66 2.94935 0.00215 0.00000 0.27648 0.27653 -3.05730 D67 0.25787 0.00182 0.00000 0.24763 0.24773 0.50560 D68 0.26038 -0.00130 0.00000 -0.21003 -0.21008 0.05030 D69 -2.84147 -0.00274 0.00000 -0.34954 -0.34926 3.09245 D70 -0.01718 -0.00004 0.00000 -0.00145 -0.00157 -0.01875 D71 -1.81253 -0.00025 0.00000 -0.00071 -0.00107 -1.81360 D72 1.82442 -0.00093 0.00000 -0.04895 -0.04906 1.77536 D73 1.78108 0.00046 0.00000 0.00910 0.00940 1.79048 D74 -0.01427 0.00025 0.00000 0.00984 0.00989 -0.00438 D75 -2.66051 -0.00043 0.00000 -0.03840 -0.03809 -2.69860 D76 -1.85322 0.00096 0.00000 0.04475 0.04481 -1.80841 D77 2.63461 0.00076 0.00000 0.04549 0.04531 2.67991 D78 -0.01163 0.00007 0.00000 -0.00275 -0.00268 -0.01431 D79 -1.75713 -0.00081 0.00000 -0.13553 -0.13559 -1.89272 D80 1.41371 -0.00171 0.00000 -0.22840 -0.22841 1.18531 D81 0.17118 -0.00098 0.00000 -0.13620 -0.13644 0.03474 D82 -2.94116 -0.00187 0.00000 -0.22907 -0.22926 3.11277 D83 2.85982 -0.00053 0.00000 -0.09645 -0.09661 2.76320 D84 -0.25252 -0.00143 0.00000 -0.18932 -0.18943 -0.44195 D85 -0.26891 0.00147 0.00000 0.21619 0.21604 -0.05286 D86 2.84666 0.00227 0.00000 0.29881 0.29856 -3.13797 Item Value Threshold Converged? Maximum Force 0.007225 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.349087 0.001800 NO RMS Displacement 0.061920 0.001200 NO Predicted change in Energy=-7.365791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.044197 1.358365 -0.002609 2 6 0 -1.035242 -1.343471 0.009303 3 6 0 -1.944278 -0.681739 -0.745360 4 6 0 -1.950846 0.687363 -0.750341 5 1 0 -0.904715 2.414210 -0.133271 6 1 0 -0.894973 -2.400877 -0.108414 7 1 0 -2.463715 -1.202856 -1.524436 8 1 0 -2.470215 1.198200 -1.536397 9 6 0 -0.626095 0.796593 1.337577 10 1 0 0.311443 1.226033 1.659267 11 1 0 -1.371867 1.132217 2.049537 12 6 0 -0.592540 -0.766656 1.336522 13 1 0 -1.289957 -1.135522 2.080088 14 1 0 0.375209 -1.152317 1.618793 15 6 0 1.768279 1.134617 -0.278389 16 6 0 0.722349 0.681456 -1.220638 17 6 0 0.718188 -0.672862 -1.233243 18 6 0 1.763857 -1.151855 -0.305584 19 8 0 2.333276 -0.016212 0.270936 20 1 0 0.406243 1.322023 -2.006921 21 1 0 0.386815 -1.296188 -2.026856 22 8 0 2.064465 2.225342 0.096304 23 8 0 2.087731 -2.253457 0.010046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.701877 0.000000 3 C 2.350287 1.354160 0.000000 4 C 1.353278 2.353651 1.369127 0.000000 5 H 1.073003 3.762649 3.322686 2.111200 0.000000 6 H 3.763691 1.073146 2.112386 3.326284 4.815161 7 H 3.300127 2.100633 1.071604 2.105987 4.177198 8 H 2.100401 3.302790 2.106305 1.071719 2.428627 9 C 1.512117 2.551781 2.874318 2.475137 2.204021 10 H 2.148745 3.337408 3.809213 3.348781 2.470627 11 H 2.090409 3.225663 3.380761 2.893515 2.574176 12 C 2.552054 1.513344 2.483674 2.883429 3.517904 13 H 3.258450 2.096729 2.935509 3.430891 4.200948 14 H 3.308653 2.148575 3.345248 3.795755 4.174691 15 C 2.834808 3.752788 4.159362 3.775535 2.967037 16 C 2.249997 2.949951 3.032340 2.714256 2.613836 17 C 2.957422 2.251255 2.706812 3.034328 3.657016 18 C 3.778646 2.823265 3.763599 4.168879 4.457329 19 O 3.656722 3.630011 4.446712 4.460014 4.068773 20 H 2.474341 3.639765 3.336397 2.745479 2.534176 21 H 3.632083 2.484034 2.730160 3.320938 4.361281 22 O 3.228810 4.727809 5.022902 4.382341 2.984025 23 O 4.780627 3.252850 4.392952 5.053387 5.546385 6 7 8 9 10 6 H 0.000000 7 H 2.429264 0.000000 8 H 4.180177 2.401094 0.000000 9 C 3.519518 3.945347 3.438284 0.000000 10 H 4.211249 4.872060 4.236822 1.080222 0.000000 11 H 4.167366 4.406583 3.750952 1.084300 1.730504 12 C 2.202269 3.446251 3.954742 1.563609 2.211822 13 H 2.558648 3.791415 4.462984 2.173730 2.884184 14 H 2.481031 4.235792 4.855574 2.209059 2.379549 15 C 4.429619 4.992613 4.421703 2.908372 2.425951 16 C 3.654251 3.714017 3.249491 2.894136 2.959606 17 C 2.617931 3.238857 3.709271 3.252001 3.483943 18 C 2.944199 4.400064 4.996502 3.494038 3.409472 19 O 4.031393 5.257623 5.273971 3.249038 2.749263 20 H 4.376925 3.852851 2.917317 3.539416 3.668670 21 H 2.558073 2.895973 3.824284 4.089638 4.467078 22 O 5.495643 5.906247 4.927885 3.289558 2.552363 23 O 2.988693 4.916712 5.922862 4.293017 4.240516 11 12 13 14 15 11 H 0.000000 12 C 2.172892 0.000000 13 H 2.269424 1.084133 0.000000 14 H 2.908077 1.079329 1.727963 0.000000 15 C 3.908933 3.434565 4.479816 3.281769 0.000000 16 C 3.909344 3.219476 4.271484 3.397882 1.478905 17 C 4.289905 2.886259 3.901905 2.912322 2.298134 18 C 4.538320 2.897843 3.875239 2.373093 2.286638 19 O 4.267364 3.202973 4.201632 2.634669 1.394771 20 H 4.433120 4.066787 5.061646 4.389661 2.208639 21 H 5.060346 3.542860 4.438961 3.648506 3.297635 22 O 4.101026 4.189256 5.146159 4.071872 1.190715 23 O 5.252726 3.339755 4.116264 2.594861 3.415303 16 17 18 19 20 16 C 0.000000 17 C 1.354383 0.000000 18 C 2.298498 1.477636 0.000000 19 O 2.303610 2.302662 1.395098 0.000000 20 H 1.062304 2.162280 3.295108 3.270009 0.000000 21 H 2.161862 1.062152 2.209040 3.272140 2.618359 22 O 2.432940 3.461177 3.414285 2.264358 2.826525 23 O 3.463029 2.433042 1.190817 2.265750 4.436171 21 22 23 21 H 0.000000 22 O 4.441114 0.000000 23 O 2.821073 4.479691 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 1.407050 -1.320765 0.072337 2 6 0 1.321112 1.378822 0.142948 3 6 0 2.258597 0.759815 -0.613161 4 6 0 2.304160 -0.608114 -0.647859 5 1 0 1.299406 -2.376961 -0.083220 6 1 0 1.152416 2.434212 0.046332 7 1 0 2.773368 1.312475 -1.373367 8 1 0 2.848300 -1.086592 -1.437512 9 6 0 0.955275 -0.800815 1.418461 10 1 0 0.026114 -1.263486 1.717585 11 1 0 1.700711 -1.131019 2.133301 12 6 0 0.877299 0.760510 1.450974 13 1 0 1.553949 1.132284 2.212073 14 1 0 -0.104710 1.112441 1.728017 15 6 0 -1.406716 -1.170179 -0.237800 16 6 0 -0.361600 -0.667000 -1.155244 17 6 0 -0.395783 0.686846 -1.138298 18 6 0 -1.466950 1.115554 -0.215141 19 8 0 -2.011497 -0.048157 0.328498 20 1 0 -0.016931 -1.280838 -1.950791 21 1 0 -0.071696 1.336682 -1.913441 22 8 0 -1.676746 -2.276840 0.108877 23 8 0 -1.826205 2.200343 0.119841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2113338 0.9176527 0.6965907 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 828.9060502157 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= 2.64D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.002310 0.005771 -0.006054 Ang= -0.99 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) = -605.600477137 A.U. after 15 cycles NFock= 15 Conv=0.66D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008560234 0.011127479 0.010134635 2 6 0.008581608 -0.010332125 0.009728292 3 6 -0.009367727 -0.021461359 -0.010229285 4 6 -0.008110799 0.020423042 -0.012870587 5 1 -0.000280320 0.000714935 0.000119109 6 1 -0.000162178 -0.000617670 -0.000434623 7 1 -0.002559804 -0.001667932 0.000122283 8 1 -0.002567756 0.001431973 0.000033323 9 6 0.002560846 -0.001532568 0.003013112 10 1 -0.000713608 -0.001484981 0.000613369 11 1 -0.000507920 -0.000881196 0.000554989 12 6 0.002069171 0.002017014 0.002267340 13 1 -0.000879547 0.000932955 0.000229441 14 1 -0.000784357 0.001110374 0.001435043 15 6 -0.006247496 -0.000963662 0.009139429 16 6 0.001951463 0.017414784 -0.005117354 17 6 -0.000243445 -0.016650512 -0.004020625 18 6 -0.000528988 -0.000364239 0.003770137 19 8 0.001157811 -0.000219712 -0.000706426 20 1 0.000110451 0.000768117 -0.000638433 21 1 0.000519086 -0.001007875 -0.000627851 22 8 0.004948305 0.002312689 -0.004197281 23 8 0.002494970 -0.001069530 -0.002318038 ------------------------------------------------------------------- Cartesian Forces: Max 0.021461359 RMS 0.006332222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025942455 RMS 0.003512554 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 14 17 18 19 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 --- -0.07460 -0.03039 0.00447 0.00511 0.01013 Eigenvalues --- 0.01101 0.01111 0.01601 0.01639 0.02283 Eigenvalues --- 0.02642 0.02770 0.03182 0.03363 0.03688 Eigenvalues --- 0.04087 0.04416 0.04885 0.05183 0.06793 Eigenvalues --- 0.07030 0.07266 0.07393 0.07575 0.08286 Eigenvalues --- 0.08766 0.09079 0.09522 0.10095 0.10641 Eigenvalues --- 0.11424 0.12744 0.13118 0.14031 0.15323 Eigenvalues --- 0.15626 0.19969 0.21362 0.22910 0.24872 Eigenvalues --- 0.25313 0.25749 0.27776 0.28397 0.29504 Eigenvalues --- 0.30063 0.30660 0.33364 0.35606 0.35675 Eigenvalues --- 0.35825 0.35829 0.35885 0.35923 0.36021 Eigenvalues --- 0.36067 0.37059 0.37070 0.44632 0.57113 Eigenvalues --- 0.58466 1.10344 1.110491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R20 D67 1 0.55005 0.54020 0.18417 -0.18105 -0.16046 R5 R1 D4 D77 D75 1 -0.15765 -0.15531 0.12873 0.12826 -0.12398 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02440 -0.15531 -0.00007 -0.07460 2 R2 0.00085 -0.00031 -0.00340 -0.03039 3 R3 0.00236 0.00135 0.00002 0.00447 4 R4 -0.42898 0.54020 -0.00014 0.00511 5 R5 0.02415 -0.15765 -0.00013 0.01013 6 R6 0.00083 -0.00005 0.00022 0.01101 7 R7 0.00345 -0.00049 0.00308 0.01111 8 R8 -0.43096 0.55005 0.00017 0.01601 9 R9 -0.21356 0.18417 -0.00268 0.01639 10 R10 -0.00004 0.00210 -0.00012 0.02283 11 R11 -0.00006 0.00215 -0.00013 0.02642 12 R12 0.00038 0.00054 0.00164 0.02770 13 R13 -0.00036 0.00102 0.00013 0.03182 14 R14 -0.24733 -0.00997 0.00005 0.03363 15 R15 -0.00034 0.00064 -0.00212 0.03688 16 R16 0.00049 -0.00023 -0.00419 0.04087 17 R17 0.00218 0.00932 -0.00020 0.04416 18 R18 0.06413 -0.00666 -0.00047 0.04885 19 R19 -0.00017 -0.00893 -0.00022 0.05183 20 R20 0.01093 -0.18105 0.00282 0.06793 21 R21 0.00233 -0.00495 -0.00071 0.07030 22 R22 0.00136 0.00909 0.00009 0.07266 23 R23 0.00235 -0.00517 -0.00010 0.07393 24 R24 0.06345 -0.00634 0.00022 0.07575 25 R25 -0.00018 -0.00957 -0.00004 0.08286 26 A1 0.05495 0.00032 -0.00014 0.08766 27 A2 -0.13868 0.03935 0.00032 0.09079 28 A3 -0.00158 -0.04202 0.00269 0.09522 29 A4 0.05420 0.00546 -0.00026 0.10095 30 A5 0.04780 -0.01545 -0.00030 0.10641 31 A6 0.02736 -0.05470 0.00029 0.11424 32 A7 0.05583 -0.00260 0.00492 0.12744 33 A8 -0.13978 0.03499 0.00107 0.13118 34 A9 -0.00045 -0.03885 -0.00004 0.14031 35 A10 0.05483 0.00787 0.00017 0.15323 36 A11 0.04514 -0.01556 0.00092 0.15626 37 A12 0.03000 -0.04929 0.00036 0.19969 38 A13 0.04695 0.00842 -0.00245 0.21362 39 A14 -0.00693 0.00468 -0.00866 0.22910 40 A15 -0.03873 -0.01634 0.00039 0.24872 41 A16 0.04738 0.00816 0.00187 0.25313 42 A17 -0.00757 0.00672 -0.00004 0.25749 43 A18 -0.03845 -0.01629 0.00642 0.27776 44 A19 -0.00286 0.00878 -0.00065 0.28397 45 A20 0.00119 -0.00963 0.00015 0.29504 46 A21 0.04927 0.01779 -0.00241 0.30063 47 A22 0.00091 -0.00550 0.00574 0.30660 48 A23 -0.04171 0.00022 -0.00115 0.33364 49 A24 -0.00720 -0.01426 0.00012 0.35606 50 A25 0.05101 0.01152 -0.00331 0.35675 51 A26 -0.00138 -0.00960 0.00002 0.35825 52 A27 -0.00185 0.01389 -0.00009 0.35829 53 A28 -0.00744 -0.01450 0.00001 0.35885 54 A29 -0.04260 0.00328 0.00058 0.35923 55 A30 0.00135 -0.00710 0.00003 0.36021 56 A31 -0.06233 0.01044 0.00036 0.36067 57 A32 0.00127 0.01604 -0.00068 0.37059 58 A33 0.05165 -0.01888 -0.00001 0.37070 59 A34 0.02648 -0.03532 0.04049 0.44632 60 A35 0.03335 -0.00940 0.00737 0.57113 61 A36 0.03119 -0.07536 0.00033 0.58466 62 A37 0.03138 0.01638 -0.00075 1.10344 63 A38 -0.12809 0.00964 0.00228 1.11049 64 A39 0.04738 0.03001 0.000001000.00000 65 A40 0.03243 -0.00980 0.000001000.00000 66 A41 0.02730 -0.02596 0.000001000.00000 67 A42 0.03232 -0.07603 0.000001000.00000 68 A43 0.03189 0.01726 0.000001000.00000 69 A44 0.04720 0.03070 0.000001000.00000 70 A45 -0.12772 0.00332 0.000001000.00000 71 A46 -0.06237 0.01005 0.000001000.00000 72 A47 0.00345 0.01301 0.000001000.00000 73 A48 0.05349 -0.02147 0.000001000.00000 74 A49 0.04980 -0.04992 0.000001000.00000 75 D1 0.01134 -0.00405 0.000001000.00000 76 D2 0.01294 0.00403 0.000001000.00000 77 D3 -0.05722 0.12064 0.000001000.00000 78 D4 -0.05562 0.12873 0.000001000.00000 79 D5 -0.05476 0.03997 0.000001000.00000 80 D6 -0.05316 0.04806 0.000001000.00000 81 D7 0.02740 -0.09720 0.000001000.00000 82 D8 0.02772 -0.10468 0.000001000.00000 83 D9 0.04694 -0.11814 0.000001000.00000 84 D10 -0.03525 0.02029 0.000001000.00000 85 D11 -0.03493 0.01281 0.000001000.00000 86 D12 -0.01571 -0.00065 0.000001000.00000 87 D13 0.04835 -0.02506 0.000001000.00000 88 D14 0.04867 -0.03254 0.000001000.00000 89 D15 0.06789 -0.04601 0.000001000.00000 90 D16 0.00642 -0.01829 0.000001000.00000 91 D17 0.05915 -0.01678 0.000001000.00000 92 D18 0.13018 -0.01645 0.000001000.00000 93 D19 -0.05763 -0.00759 0.000001000.00000 94 D20 -0.00489 -0.00609 0.000001000.00000 95 D21 0.06614 -0.00576 0.000001000.00000 96 D22 -0.13150 0.00285 0.000001000.00000 97 D23 -0.07876 0.00435 0.000001000.00000 98 D24 -0.00773 0.00468 0.000001000.00000 99 D25 -0.01105 0.01274 0.000001000.00000 100 D26 -0.01254 -0.00253 0.000001000.00000 101 D27 0.06022 -0.10429 0.000001000.00000 102 D28 0.05874 -0.11956 0.000001000.00000 103 D29 0.05225 -0.02994 0.000001000.00000 104 D30 0.05076 -0.04522 0.000001000.00000 105 D31 -0.05227 0.08582 0.000001000.00000 106 D32 -0.03341 0.06863 0.000001000.00000 107 D33 -0.03351 0.06186 0.000001000.00000 108 D34 0.01269 -0.02303 0.000001000.00000 109 D35 0.03154 -0.04022 0.000001000.00000 110 D36 0.03144 -0.04698 0.000001000.00000 111 D37 -0.06839 0.01854 0.000001000.00000 112 D38 -0.04953 0.00135 0.000001000.00000 113 D39 -0.04963 -0.00541 0.000001000.00000 114 D40 -0.06161 0.00485 0.000001000.00000 115 D41 -0.00941 0.01131 0.000001000.00000 116 D42 -0.13258 0.00386 0.000001000.00000 117 D43 0.00272 -0.00804 0.000001000.00000 118 D44 0.05492 -0.00158 0.000001000.00000 119 D45 -0.06825 -0.00903 0.000001000.00000 120 D46 0.07661 -0.01453 0.000001000.00000 121 D47 0.12881 -0.00807 0.000001000.00000 122 D48 0.00564 -0.01553 0.000001000.00000 123 D49 0.00092 -0.00330 0.000001000.00000 124 D50 0.00452 -0.00739 0.000001000.00000 125 D51 -0.00275 0.00841 0.000001000.00000 126 D52 0.00084 0.00432 0.000001000.00000 127 D53 0.00084 0.01886 0.000001000.00000 128 D54 -0.02336 0.03305 0.000001000.00000 129 D55 0.00500 0.04902 0.000001000.00000 130 D56 -0.00140 -0.00723 0.000001000.00000 131 D57 -0.02561 0.00696 0.000001000.00000 132 D58 0.00275 0.02293 0.000001000.00000 133 D59 0.02700 0.00853 0.000001000.00000 134 D60 0.00280 0.02272 0.000001000.00000 135 D61 0.03116 0.03869 0.000001000.00000 136 D62 -0.06240 0.02427 0.000001000.00000 137 D63 -0.11723 0.04445 0.000001000.00000 138 D64 -0.02985 -0.08237 0.000001000.00000 139 D65 0.03331 -0.05382 0.000001000.00000 140 D66 -0.02152 -0.03364 0.000001000.00000 141 D67 0.06586 -0.16046 0.000001000.00000 142 D68 0.19518 -0.07267 0.000001000.00000 143 D69 0.10702 -0.00071 0.000001000.00000 144 D70 0.00012 0.00791 0.000001000.00000 145 D71 -0.05648 0.03438 0.000001000.00000 146 D72 0.09303 -0.08683 0.000001000.00000 147 D73 0.05680 -0.02924 0.000001000.00000 148 D74 0.00020 -0.00278 0.000001000.00000 149 D75 0.14971 -0.12398 0.000001000.00000 150 D76 -0.09254 0.10179 0.000001000.00000 151 D77 -0.14914 0.12826 0.000001000.00000 152 D78 0.00037 0.00705 0.000001000.00000 153 D79 0.06295 -0.02302 0.000001000.00000 154 D80 -0.03567 0.00554 0.000001000.00000 155 D81 0.11649 -0.03975 0.000001000.00000 156 D82 0.01787 -0.01119 0.000001000.00000 157 D83 0.02750 0.08010 0.000001000.00000 158 D84 -0.07113 0.10866 0.000001000.00000 159 D85 -0.19488 0.07119 0.000001000.00000 160 D86 -0.10552 0.04440 0.000001000.00000 RFO step: Lambda0=6.020425440D-08 Lambda=-3.08430808D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08035408 RMS(Int)= 0.00259000 Iteration 2 RMS(Cart)= 0.00323266 RMS(Int)= 0.00063498 Iteration 3 RMS(Cart)= 0.00000456 RMS(Int)= 0.00063497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55732 0.01622 0.00000 0.05747 0.05800 2.61533 R2 2.02768 0.00065 0.00000 0.00283 0.00283 2.03051 R3 2.85749 0.00614 0.00000 0.02471 0.02473 2.88222 R4 4.25188 0.00317 0.00000 0.10154 0.10133 4.35321 R5 2.55899 0.01507 0.00000 0.05304 0.05331 2.61230 R6 2.02795 0.00064 0.00000 0.00343 0.00343 2.03138 R7 2.85981 0.00609 0.00000 0.02912 0.02885 2.88865 R8 4.25426 0.00378 0.00000 0.10409 0.10402 4.35828 R9 2.58728 0.02594 0.00000 0.07846 0.07928 2.66655 R10 2.02504 0.00196 0.00000 0.00429 0.00429 2.02932 R11 2.02526 0.00190 0.00000 0.00439 0.00439 2.02965 R12 2.04132 -0.00103 0.00000 -0.00426 -0.00426 2.03706 R13 2.04903 0.00044 0.00000 0.00057 0.00057 2.04960 R14 2.95479 0.00209 0.00000 -0.01344 -0.01380 2.94100 R15 2.04871 0.00041 0.00000 -0.00058 -0.00058 2.04813 R16 2.03964 -0.00072 0.00000 -0.00647 -0.00647 2.03317 R17 2.79472 0.00240 0.00000 0.00939 0.00918 2.80390 R18 2.63574 0.00148 0.00000 0.00877 0.00889 2.64462 R19 2.25012 0.00203 0.00000 0.00391 0.00391 2.25404 R20 2.55941 0.01965 0.00000 0.08894 0.08818 2.64760 R21 2.00746 0.00090 0.00000 0.00407 0.00407 2.01154 R22 2.79233 0.00241 0.00000 0.00509 0.00517 2.79750 R23 2.00718 0.00090 0.00000 0.00351 0.00351 2.01069 R24 2.63635 0.00123 0.00000 0.00848 0.00877 2.64512 R25 2.25032 0.00105 0.00000 0.00177 0.00177 2.25209 A1 2.10332 -0.00123 0.00000 0.00265 0.00253 2.10585 A2 2.08374 -0.00013 0.00000 -0.01603 -0.01590 2.06784 A3 1.64860 0.00043 0.00000 0.00352 0.00353 1.65214 A4 2.02368 0.00132 0.00000 0.00971 0.00991 2.03358 A5 1.69920 0.00071 0.00000 0.01125 0.01180 1.71101 A6 1.72231 -0.00111 0.00000 -0.00593 -0.00726 1.71506 A7 2.10379 -0.00154 0.00000 -0.00618 -0.00571 2.09808 A8 2.09309 -0.00010 0.00000 0.01103 0.00951 2.10260 A9 1.64055 0.00066 0.00000 -0.01531 -0.01557 1.62497 A10 2.01920 0.00152 0.00000 0.00398 0.00460 2.02380 A11 1.70234 0.00068 0.00000 0.02187 0.02211 1.72445 A12 1.71395 -0.00112 0.00000 -0.02925 -0.02866 1.68529 A13 2.08737 -0.00354 0.00000 0.00046 -0.00052 2.08685 A14 2.08624 0.00146 0.00000 0.00793 0.00705 2.09329 A15 2.07295 0.00231 0.00000 0.01182 0.01090 2.08385 A16 2.08358 -0.00346 0.00000 -0.00822 -0.00884 2.07473 A17 2.08701 0.00169 0.00000 0.01623 0.01526 2.10227 A18 2.07332 0.00214 0.00000 0.01204 0.01105 2.08436 A19 1.93502 0.00003 0.00000 0.00570 0.00604 1.94106 A20 1.85124 -0.00076 0.00000 -0.01452 -0.01324 1.83800 A21 1.95710 0.00337 0.00000 0.01927 0.01678 1.97388 A22 1.85287 0.00064 0.00000 0.00152 0.00111 1.85399 A23 1.95955 -0.00250 0.00000 -0.01066 -0.00976 1.94979 A24 1.90145 -0.00085 0.00000 -0.00280 -0.00231 1.89914 A25 1.95560 0.00383 0.00000 0.01937 0.01661 1.97221 A26 1.85838 -0.00112 0.00000 0.00038 0.00054 1.85893 A27 1.93420 0.00011 0.00000 0.00776 0.00933 1.94353 A28 1.90275 -0.00084 0.00000 0.00222 0.00322 1.90598 A29 1.95659 -0.00274 0.00000 -0.02059 -0.02021 1.93639 A30 1.85027 0.00064 0.00000 -0.00982 -0.01029 1.83998 A31 1.85938 0.00098 0.00000 -0.00753 -0.00834 1.85104 A32 2.28776 -0.00020 0.00000 0.00099 0.00143 2.28919 A33 2.13071 -0.00039 0.00000 0.00792 0.00816 2.13888 A34 1.68925 0.00051 0.00000 0.01681 0.01750 1.70675 A35 1.87912 0.00066 0.00000 0.00791 0.00674 1.88586 A36 1.55644 -0.00025 0.00000 0.00084 0.00154 1.55798 A37 1.89073 -0.00263 0.00000 -0.00788 -0.00850 1.88223 A38 2.09123 0.00023 0.00000 -0.01039 -0.01032 2.08092 A39 2.20827 0.00203 0.00000 0.00674 0.00690 2.21517 A40 1.87038 0.00033 0.00000 -0.01771 -0.01931 1.85107 A41 1.67912 0.00111 0.00000 0.00868 0.00999 1.68911 A42 1.56538 -0.00013 0.00000 0.03586 0.03642 1.60180 A43 1.89244 -0.00265 0.00000 -0.00488 -0.00536 1.88709 A44 2.20773 0.00234 0.00000 0.01289 0.01318 2.22092 A45 2.09396 -0.00023 0.00000 -0.02212 -0.02247 2.07149 A46 1.85917 0.00105 0.00000 -0.00841 -0.00882 1.85036 A47 2.28994 -0.00058 0.00000 -0.00069 -0.00052 2.28943 A48 2.13234 -0.00037 0.00000 0.00982 0.00996 2.14231 A49 1.92150 0.00329 0.00000 0.03044 0.02999 1.95149 D1 2.93480 0.00126 0.00000 0.02340 0.02318 2.95798 D2 0.09408 -0.00047 0.00000 -0.05345 -0.05353 0.04055 D3 -0.62251 0.00146 0.00000 0.01558 0.01613 -0.60638 D4 2.81996 -0.00027 0.00000 -0.06127 -0.06059 2.75937 D5 1.16771 0.00040 0.00000 0.00747 0.00656 1.17427 D6 -1.67301 -0.00132 0.00000 -0.06938 -0.07016 -1.74317 D7 2.80447 0.00024 0.00000 0.07922 0.07848 2.88295 D8 -1.47468 0.00059 0.00000 0.07579 0.07541 -1.39927 D9 0.59893 0.00094 0.00000 0.07400 0.07349 0.67242 D10 -0.73442 -0.00014 0.00000 0.07046 0.07032 -0.66410 D11 1.26961 0.00020 0.00000 0.06703 0.06725 1.33686 D12 -2.93996 0.00055 0.00000 0.06524 0.06533 -2.87463 D13 1.05651 0.00043 0.00000 0.08274 0.08257 1.13908 D14 3.06054 0.00077 0.00000 0.07930 0.07950 3.14004 D15 -1.14903 0.00113 0.00000 0.07751 0.07758 -1.07145 D16 -2.93336 -0.00085 0.00000 0.06364 0.06388 -2.86948 D17 -0.98323 -0.00331 0.00000 0.06370 0.06342 -0.91981 D18 1.25645 -0.00107 0.00000 0.07313 0.07309 1.32954 D19 1.22802 0.00020 0.00000 0.05831 0.05847 1.28649 D20 -3.10504 -0.00226 0.00000 0.05837 0.05801 -3.04703 D21 -0.86535 -0.00002 0.00000 0.06780 0.06767 -0.79768 D22 -0.82756 -0.00109 0.00000 0.04688 0.04703 -0.78053 D23 1.12257 -0.00355 0.00000 0.04694 0.04657 1.16914 D24 -2.92093 -0.00131 0.00000 0.05637 0.05624 -2.86469 D25 -2.94571 -0.00085 0.00000 -0.02725 -0.02739 -2.97310 D26 -0.09496 0.00044 0.00000 0.05301 0.05292 -0.04204 D27 0.59769 -0.00086 0.00000 -0.05344 -0.05331 0.54438 D28 -2.83474 0.00043 0.00000 0.02682 0.02700 -2.80774 D29 -1.17981 0.00007 0.00000 -0.01211 -0.01201 -1.19182 D30 1.67094 0.00136 0.00000 0.06815 0.06830 1.73924 D31 -0.53793 -0.00133 0.00000 0.12312 0.12286 -0.41507 D32 1.54089 -0.00090 0.00000 0.13699 0.13671 1.67760 D33 -2.73778 -0.00072 0.00000 0.12950 0.12952 -2.60825 D34 2.98675 -0.00068 0.00000 0.10053 0.10036 3.08711 D35 -1.21760 -0.00025 0.00000 0.11440 0.11421 -1.10340 D36 0.78691 -0.00007 0.00000 0.10691 0.10702 0.89393 D37 1.19783 -0.00125 0.00000 0.08997 0.08917 1.28700 D38 -3.00653 -0.00082 0.00000 0.10384 0.10302 -2.90351 D39 -1.00202 -0.00064 0.00000 0.09635 0.09583 -0.90618 D40 1.01615 0.00356 0.00000 0.07881 0.07870 1.09485 D41 2.96209 0.00120 0.00000 0.07260 0.07200 3.03410 D42 -1.22441 0.00101 0.00000 0.05520 0.05514 -1.16926 D43 3.13735 0.00222 0.00000 0.07303 0.07319 -3.07264 D44 -1.19989 -0.00013 0.00000 0.06682 0.06650 -1.13340 D45 0.89679 -0.00032 0.00000 0.04942 0.04964 0.94643 D46 -1.09603 0.00371 0.00000 0.07565 0.07626 -1.01977 D47 0.84991 0.00135 0.00000 0.06944 0.06956 0.91947 D48 2.94660 0.00116 0.00000 0.05205 0.05270 2.99930 D49 0.00353 -0.00037 0.00000 -0.02071 -0.02029 -0.01676 D50 2.84661 0.00128 0.00000 0.05629 0.05641 2.90301 D51 -2.84943 -0.00152 0.00000 -0.09973 -0.09954 -2.94897 D52 -0.00635 0.00013 0.00000 -0.02273 -0.02284 -0.02919 D53 -0.03630 -0.00007 0.00000 -0.12787 -0.12888 -0.16518 D54 -2.08881 -0.00044 0.00000 -0.14140 -0.14184 -2.23065 D55 2.15129 0.00094 0.00000 -0.11847 -0.11945 2.03183 D56 -2.22849 -0.00079 0.00000 -0.14238 -0.14260 -2.37108 D57 2.00219 -0.00117 0.00000 -0.15590 -0.15555 1.84664 D58 -0.04090 0.00021 0.00000 -0.13297 -0.13316 -0.17407 D59 2.00746 0.00046 0.00000 -0.13609 -0.13674 1.87072 D60 -0.04505 0.00008 0.00000 -0.14962 -0.14970 -0.19475 D61 -2.08814 0.00146 0.00000 -0.12669 -0.12731 -2.21545 D62 1.91300 0.00120 0.00000 0.08527 0.08368 1.99669 D63 -0.02753 0.00095 0.00000 0.07197 0.07161 0.04408 D64 -2.74781 0.00124 0.00000 0.09445 0.09387 -2.65394 D65 -1.11677 -0.00284 0.00000 0.07051 0.06934 -1.04743 D66 -3.05730 -0.00309 0.00000 0.05721 0.05727 -3.00004 D67 0.50560 -0.00280 0.00000 0.07970 0.07953 0.58513 D68 0.05030 -0.00081 0.00000 -0.05164 -0.05281 -0.00252 D69 3.09245 0.00279 0.00000 -0.03894 -0.04041 3.05204 D70 -0.01875 -0.00001 0.00000 -0.08064 -0.08017 -0.09891 D71 -1.81360 -0.00035 0.00000 -0.08119 -0.08146 -1.89506 D72 1.77536 0.00121 0.00000 -0.04119 -0.04107 1.73429 D73 1.79048 -0.00023 0.00000 -0.06156 -0.06109 1.72939 D74 -0.00438 -0.00057 0.00000 -0.06211 -0.06238 -0.06676 D75 -2.69860 0.00100 0.00000 -0.02211 -0.02199 -2.72059 D76 -1.80841 -0.00123 0.00000 -0.09164 -0.09134 -1.89975 D77 2.67991 -0.00157 0.00000 -0.09219 -0.09263 2.58728 D78 -0.01431 0.00000 0.00000 -0.05219 -0.05224 -0.06655 D79 -1.89272 -0.00017 0.00000 0.04712 0.04830 -1.84442 D80 1.18531 0.00169 0.00000 0.06063 0.06145 1.24676 D81 0.03474 -0.00001 0.00000 0.03023 0.03007 0.06481 D82 3.11277 0.00184 0.00000 0.04375 0.04323 -3.12719 D83 2.76320 -0.00062 0.00000 0.00347 0.00396 2.76717 D84 -0.44195 0.00123 0.00000 0.01698 0.01712 -0.42484 D85 -0.05286 0.00046 0.00000 0.01519 0.01546 -0.03741 D86 -3.13797 -0.00117 0.00000 0.00357 0.00408 -3.13389 Item Value Threshold Converged? Maximum Force 0.025942 0.000450 NO RMS Force 0.003513 0.000300 NO Maximum Displacement 0.303248 0.001800 NO RMS Displacement 0.080200 0.001200 NO Predicted change in Energy=-1.409972D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077957 1.406250 -0.022921 2 6 0 -1.044331 -1.354209 0.048384 3 6 0 -1.968986 -0.707819 -0.750454 4 6 0 -1.983135 0.702391 -0.797911 5 1 0 -0.946642 2.464027 -0.158600 6 1 0 -0.918879 -2.419452 -0.022760 7 1 0 -2.536691 -1.265209 -1.471722 8 1 0 -2.539510 1.198783 -1.570963 9 6 0 -0.695566 0.842118 1.341552 10 1 0 0.186576 1.324821 1.729928 11 1 0 -1.508763 1.118570 2.003856 12 6 0 -0.551858 -0.707540 1.342964 13 1 0 -1.155449 -1.120828 2.142679 14 1 0 0.459027 -0.999879 1.567075 15 6 0 1.802258 1.083818 -0.210430 16 6 0 0.769260 0.698486 -1.203398 17 6 0 0.734625 -0.700740 -1.265889 18 6 0 1.803550 -1.227486 -0.387570 19 8 0 2.378849 -0.112064 0.232212 20 1 0 0.516222 1.379734 -1.981181 21 1 0 0.398309 -1.301036 -2.077465 22 8 0 2.085253 2.144181 0.256776 23 8 0 2.143054 -2.344509 -0.148246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.761584 0.000000 3 C 2.406767 1.382370 0.000000 4 C 1.383971 2.413953 1.411079 0.000000 5 H 1.074498 3.825090 3.384685 2.141588 0.000000 6 H 3.829008 1.074962 2.135872 3.388127 4.885447 7 H 3.370997 2.132084 1.073872 2.152184 4.261426 8 H 2.139069 3.372775 2.152642 1.074043 2.476457 9 C 1.525205 2.572503 2.898343 2.500931 2.223530 10 H 2.162903 3.394101 3.863984 3.388958 2.479619 11 H 2.091931 3.186566 3.336723 2.871956 2.608151 12 C 2.571095 1.528610 2.527974 2.935951 3.531203 13 H 3.328956 2.110186 3.033585 3.557564 4.265053 14 H 3.268005 2.166116 3.369196 3.801978 4.117342 15 C 2.904266 3.756865 4.209973 3.849652 3.076380 16 C 2.303621 3.011582 3.111406 2.782106 2.674520 17 C 3.044639 2.306300 2.752315 3.094188 3.750800 18 C 3.920792 2.883841 3.825411 4.269869 4.609040 19 O 3.784161 3.646214 4.497135 4.555370 4.224674 20 H 2.525251 3.745518 3.471142 2.847052 2.576327 21 H 3.705389 2.569683 2.777940 3.364855 4.434708 22 O 3.260164 4.698559 5.058189 4.443299 3.076885 23 O 4.945585 3.343469 4.466574 5.170213 5.715623 6 7 8 9 10 6 H 0.000000 7 H 2.459489 0.000000 8 H 4.256173 2.465992 0.000000 9 C 3.542464 3.968007 3.465556 0.000000 10 H 4.279431 4.937105 4.282909 1.077967 0.000000 11 H 4.119798 4.338050 3.721317 1.084602 1.729668 12 C 2.220484 3.488986 4.009464 1.556308 2.196706 13 H 2.536043 3.872025 4.592098 2.169436 2.820035 14 H 2.537989 4.275396 4.865452 2.185612 2.346270 15 C 4.439900 5.092668 4.551398 2.950626 2.536435 16 C 3.737012 3.854531 3.366507 2.939918 3.055522 17 C 2.689502 3.326034 3.797528 3.350314 3.657619 18 C 2.994243 4.473757 5.113645 3.676778 3.689535 19 O 4.032873 5.328759 5.400002 3.404868 3.018916 20 H 4.508741 4.071308 3.088450 3.577431 3.726125 21 H 2.684707 2.997070 3.890555 4.180830 4.629924 22 O 5.470804 5.997834 5.061901 3.256541 2.538996 23 O 3.065420 4.981616 6.041975 4.520161 4.562820 11 12 13 14 15 11 H 0.000000 12 C 2.164976 0.000000 13 H 2.271345 1.083823 0.000000 14 H 2.924175 1.075906 1.718278 0.000000 15 C 3.983357 3.341237 4.375571 3.050507 0.000000 16 C 3.956303 3.194718 4.267393 3.264385 1.483762 17 C 4.362787 2.908814 3.920101 2.862014 2.332055 18 C 4.711083 2.968676 3.894767 2.383314 2.318082 19 O 4.445976 3.190204 4.142312 2.501158 1.399473 20 H 4.477643 4.067856 5.104264 4.272698 2.208396 21 H 5.113569 3.599220 4.500694 3.657465 3.338326 22 O 4.125665 4.033171 4.971827 3.774468 1.192785 23 O 5.473593 3.487969 4.198316 2.754324 3.445785 16 17 18 19 20 16 C 0.000000 17 C 1.401048 0.000000 18 C 2.333387 1.480374 0.000000 19 O 2.304071 2.300939 1.399737 0.000000 20 H 1.064460 2.210817 3.315781 3.254835 0.000000 21 H 2.213523 1.064010 2.199058 3.266619 2.685088 22 O 2.440078 3.498040 3.444223 2.275400 2.838079 23 O 3.501496 2.436140 1.191755 2.276874 4.458276 21 22 23 21 H 0.000000 22 O 4.490432 0.000000 23 O 2.802652 4.507296 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 1.582110 -1.237216 -0.061610 2 6 0 1.200564 1.474486 0.295372 3 6 0 2.199459 1.036349 -0.553857 4 6 0 2.391372 -0.348180 -0.747236 5 1 0 1.585278 -2.283059 -0.308084 6 1 0 0.941761 2.517132 0.333514 7 1 0 2.692411 1.732934 -1.205754 8 1 0 3.006006 -0.687226 -1.560158 9 6 0 1.131456 -0.871407 1.348832 10 1 0 0.317197 -1.498913 1.673228 11 1 0 1.972949 -1.111456 1.989634 12 6 0 0.793435 0.639264 1.509168 13 1 0 1.339982 1.039022 2.355426 14 1 0 -0.246276 0.777433 1.748930 15 6 0 -1.315749 -1.260750 -0.252977 16 6 0 -0.339486 -0.647119 -1.186743 17 6 0 -0.481606 0.744197 -1.103199 18 6 0 -1.608537 1.037885 -0.189263 19 8 0 -2.038626 -0.199569 0.303682 20 1 0 -0.002449 -1.206089 -2.027595 21 1 0 -0.223596 1.463539 -1.843534 22 8 0 -1.462794 -2.391256 0.097837 23 8 0 -2.086251 2.072279 0.160166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1925162 0.8853043 0.6742438 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.7358883696 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= 3.08D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998542 -0.030658 -0.003362 -0.044302 Ang= -6.19 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) = -605.599721488 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007807433 -0.012890355 -0.006408793 2 6 -0.005293596 0.011892671 -0.005944981 3 6 0.006779814 0.001709808 0.010693471 4 6 0.012261913 -0.000927176 0.008430703 5 1 -0.001077201 -0.000885287 0.000130095 6 1 0.000060657 0.001069544 -0.000609400 7 1 0.001295794 0.000425097 -0.000157121 8 1 0.001359182 -0.000548088 0.000009639 9 6 -0.003181153 0.001900415 -0.002616444 10 1 0.001591995 0.000020114 -0.001187651 11 1 -0.000563233 -0.000467119 0.000663928 12 6 -0.001461117 -0.002250509 -0.003484361 13 1 -0.002083959 0.001213883 0.000112698 14 1 0.001517432 -0.000869651 -0.000120370 15 6 -0.007813623 -0.010641799 0.004126711 16 6 0.000921108 -0.024759850 -0.004899035 17 6 0.002585918 0.026293990 -0.002150373 18 6 -0.005379364 0.008445643 0.002559027 19 8 0.004745244 -0.000349355 0.006205245 20 1 -0.003661532 -0.001186037 0.000894733 21 1 -0.002167843 0.002208395 -0.000134952 22 8 0.004757177 -0.002439881 -0.004602670 23 8 0.002613818 0.003035548 -0.001510099 ------------------------------------------------------------------- Cartesian Forces: Max 0.026293990 RMS 0.006270419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029692008 RMS 0.003628408 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07499 -0.00179 0.00422 0.00515 0.01005 Eigenvalues --- 0.01096 0.01216 0.01567 0.01755 0.02297 Eigenvalues --- 0.02653 0.02793 0.03214 0.03307 0.03766 Eigenvalues --- 0.04051 0.04382 0.04859 0.05174 0.06825 Eigenvalues --- 0.06973 0.07238 0.07389 0.07639 0.08435 Eigenvalues --- 0.08896 0.09132 0.09618 0.10187 0.10543 Eigenvalues --- 0.11554 0.12798 0.13283 0.14419 0.15568 Eigenvalues --- 0.15867 0.19938 0.21365 0.22979 0.24907 Eigenvalues --- 0.25450 0.25742 0.27726 0.28472 0.29530 Eigenvalues --- 0.30114 0.30914 0.33793 0.35606 0.35724 Eigenvalues --- 0.35825 0.35835 0.35885 0.35924 0.36021 Eigenvalues --- 0.36077 0.37067 0.37071 0.47029 0.57583 Eigenvalues --- 0.58623 1.10344 1.110811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R20 R5 1 0.56028 0.55034 0.18684 -0.17365 -0.15334 R1 D67 D75 D3 D4 1 -0.15169 -0.14173 -0.12832 0.12010 0.11737 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01653 -0.15169 0.00823 -0.07499 2 R2 0.00049 -0.00016 -0.00086 -0.00179 3 R3 -0.00197 0.00375 -0.00003 0.00422 4 R4 -0.42309 0.55034 0.00052 0.00515 5 R5 0.01533 -0.15334 0.00000 0.01005 6 R6 0.00045 0.00022 -0.00185 0.01096 7 R7 0.00312 0.00132 0.00525 0.01216 8 R8 -0.42283 0.56028 0.00004 0.01567 9 R9 -0.22314 0.18684 -0.00244 0.01755 10 R10 -0.00024 0.00222 0.00020 0.02297 11 R11 -0.00026 0.00228 0.00011 0.02653 12 R12 0.00049 0.00025 0.00009 0.02793 13 R13 -0.00030 0.00107 -0.00174 0.03214 14 R14 -0.25302 -0.01127 -0.00099 0.03307 15 R15 -0.00023 0.00050 -0.00508 0.03766 16 R16 0.00069 -0.00093 -0.00017 0.04051 17 R17 0.00245 0.00941 0.00065 0.04382 18 R18 0.06599 -0.00574 0.00014 0.04859 19 R19 -0.00032 -0.00851 -0.00116 0.05174 20 R20 0.00110 -0.17365 -0.00224 0.06825 21 R21 0.00154 -0.00452 0.00008 0.06973 22 R22 -0.00128 0.00952 0.00294 0.07238 23 R23 0.00158 -0.00484 0.00072 0.07389 24 R24 0.06352 -0.00504 0.00031 0.07639 25 R25 -0.00022 -0.00940 -0.00002 0.08435 26 A1 0.05552 0.00261 -0.00106 0.08896 27 A2 -0.13743 0.03655 -0.00083 0.09132 28 A3 -0.00507 -0.04337 -0.00230 0.09618 29 A4 0.05593 0.00638 -0.00169 0.10187 30 A5 0.04467 -0.01384 0.00020 0.10543 31 A6 0.02184 -0.05347 0.00259 0.11554 32 A7 0.06001 -0.00375 0.00110 0.12798 33 A8 -0.14175 0.03368 0.00160 0.13283 34 A9 -0.00552 -0.04029 0.00024 0.14419 35 A10 0.05657 0.00894 0.00019 0.15568 36 A11 0.04090 -0.01188 -0.00130 0.15867 37 A12 0.03000 -0.05402 -0.00032 0.19938 38 A13 0.05012 0.00936 0.00110 0.21365 39 A14 -0.00771 0.00524 0.00300 0.22979 40 A15 -0.04315 -0.01489 0.00025 0.24907 41 A16 0.05180 0.00628 -0.00656 0.25450 42 A17 -0.00995 0.00903 0.00203 0.25742 43 A18 -0.04301 -0.01439 -0.00282 0.27726 44 A19 -0.00426 0.00829 0.00075 0.28472 45 A20 0.00399 -0.01277 -0.00009 0.29530 46 A21 0.04880 0.02267 0.00345 0.30114 47 A22 -0.00008 -0.00519 0.00950 0.30914 48 A23 -0.04087 -0.00144 -0.01630 0.33793 49 A24 -0.00793 -0.01488 -0.00046 0.35606 50 A25 0.05617 0.00842 0.00479 0.35724 51 A26 -0.00568 -0.00739 -0.00003 0.35825 52 A27 -0.00069 0.01568 0.00220 0.35835 53 A28 -0.00887 -0.01187 -0.00012 0.35885 54 A29 -0.04504 0.00169 0.00153 0.35924 55 A30 0.00180 -0.00894 0.00000 0.36021 56 A31 -0.05988 0.00722 -0.00267 0.36077 57 A32 0.00012 0.01646 0.00208 0.37067 58 A33 0.05099 -0.01716 0.00069 0.37071 59 A34 0.02331 -0.03412 -0.03212 0.47029 60 A35 0.03188 -0.00727 -0.02006 0.57583 61 A36 0.02546 -0.07472 -0.00028 0.58623 62 A37 0.03303 0.01601 0.00033 1.10344 63 A38 -0.13136 0.01063 -0.00473 1.11081 64 A39 0.05102 0.03082 0.000001000.00000 65 A40 0.03419 -0.01274 0.000001000.00000 66 A41 0.02199 -0.02323 0.000001000.00000 67 A42 0.02748 -0.07125 0.000001000.00000 68 A43 0.03543 0.01654 0.000001000.00000 69 A44 0.04833 0.03391 0.000001000.00000 70 A45 -0.13126 0.00240 0.000001000.00000 71 A46 -0.06368 0.00849 0.000001000.00000 72 A47 0.00445 0.01275 0.000001000.00000 73 A48 0.05478 -0.01996 0.000001000.00000 74 A49 0.05137 -0.04768 0.000001000.00000 75 D1 0.00716 -0.00206 0.000001000.00000 76 D2 0.01845 -0.00479 0.000001000.00000 77 D3 -0.04920 0.12010 0.000001000.00000 78 D4 -0.03790 0.11737 0.000001000.00000 79 D5 -0.05421 0.04081 0.000001000.00000 80 D6 -0.04291 0.03808 0.000001000.00000 81 D7 0.01735 -0.08170 0.000001000.00000 82 D8 0.01742 -0.09088 0.000001000.00000 83 D9 0.03693 -0.10473 0.000001000.00000 84 D10 -0.03427 0.03415 0.000001000.00000 85 D11 -0.03420 0.02497 0.000001000.00000 86 D12 -0.01469 0.01112 0.000001000.00000 87 D13 0.04396 -0.00931 0.000001000.00000 88 D14 0.04403 -0.01848 0.000001000.00000 89 D15 0.06354 -0.03233 0.000001000.00000 90 D16 0.00194 -0.00350 0.000001000.00000 91 D17 0.05614 -0.00192 0.000001000.00000 92 D18 0.12950 -0.00093 0.000001000.00000 93 D19 -0.06216 0.00577 0.000001000.00000 94 D20 -0.00797 0.00735 0.000001000.00000 95 D21 0.06540 0.00834 0.000001000.00000 96 D22 -0.13626 0.01528 0.000001000.00000 97 D23 -0.08206 0.01686 0.000001000.00000 98 D24 -0.00870 0.01785 0.000001000.00000 99 D25 -0.00786 0.00902 0.000001000.00000 100 D26 -0.01706 0.00563 0.000001000.00000 101 D27 0.05754 -0.11248 0.000001000.00000 102 D28 0.04834 -0.11586 0.000001000.00000 103 D29 0.04749 -0.03002 0.000001000.00000 104 D30 0.03828 -0.03341 0.000001000.00000 105 D31 -0.05476 0.10810 0.000001000.00000 106 D32 -0.03655 0.09351 0.000001000.00000 107 D33 -0.03797 0.08663 0.000001000.00000 108 D34 0.00494 -0.00552 0.000001000.00000 109 D35 0.02315 -0.02011 0.000001000.00000 110 D36 0.02173 -0.02699 0.000001000.00000 111 D37 -0.07044 0.03436 0.000001000.00000 112 D38 -0.05223 0.01976 0.000001000.00000 113 D39 -0.05365 0.01288 0.000001000.00000 114 D40 -0.06785 0.02032 0.000001000.00000 115 D41 -0.01408 0.02671 0.000001000.00000 116 D42 -0.14048 0.01585 0.000001000.00000 117 D43 -0.00114 0.00600 0.000001000.00000 118 D44 0.05263 0.01239 0.000001000.00000 119 D45 -0.07377 0.00152 0.000001000.00000 120 D46 0.07301 0.00004 0.000001000.00000 121 D47 0.12678 0.00643 0.000001000.00000 122 D48 0.00038 -0.00443 0.000001000.00000 123 D49 0.00469 -0.00664 0.000001000.00000 124 D50 -0.00233 -0.00091 0.000001000.00000 125 D51 0.00962 -0.00570 0.000001000.00000 126 D52 0.00260 0.00003 0.000001000.00000 127 D53 0.00191 -0.00397 0.000001000.00000 128 D54 -0.02012 0.00798 0.000001000.00000 129 D55 0.00871 0.02491 0.000001000.00000 130 D56 0.00184 -0.03237 0.000001000.00000 131 D57 -0.02019 -0.02041 0.000001000.00000 132 D58 0.00864 -0.00349 0.000001000.00000 133 D59 0.03076 -0.01594 0.000001000.00000 134 D60 0.00873 -0.00399 0.000001000.00000 135 D61 0.03756 0.01294 0.000001000.00000 136 D62 -0.07141 0.03892 0.000001000.00000 137 D63 -0.12455 0.05609 0.000001000.00000 138 D64 -0.05120 -0.06525 0.000001000.00000 139 D65 0.03084 -0.03756 0.000001000.00000 140 D66 -0.02230 -0.02038 0.000001000.00000 141 D67 0.05105 -0.14173 0.000001000.00000 142 D68 0.20639 -0.07938 0.000001000.00000 143 D69 0.11232 -0.00893 0.000001000.00000 144 D70 -0.00070 -0.00302 0.000001000.00000 145 D71 -0.05209 0.02188 0.000001000.00000 146 D72 0.09032 -0.09340 0.000001000.00000 147 D73 0.05296 -0.03794 0.000001000.00000 148 D74 0.00157 -0.01304 0.000001000.00000 149 D75 0.14399 -0.12832 0.000001000.00000 150 D76 -0.08820 0.08835 0.000001000.00000 151 D77 -0.13959 0.11325 0.000001000.00000 152 D78 0.00282 -0.00203 0.000001000.00000 153 D79 0.06203 -0.01438 0.000001000.00000 154 D80 -0.03919 0.01462 0.000001000.00000 155 D81 0.11604 -0.03318 0.000001000.00000 156 D82 0.01481 -0.00418 0.000001000.00000 157 D83 0.04093 0.08042 0.000001000.00000 158 D84 -0.06030 0.10942 0.000001000.00000 159 D85 -0.20257 0.07357 0.000001000.00000 160 D86 -0.11059 0.04654 0.000001000.00000 RFO step: Lambda0=8.932086266D-04 Lambda=-7.39718930D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08890891 RMS(Int)= 0.00348725 Iteration 2 RMS(Cart)= 0.00432718 RMS(Int)= 0.00105292 Iteration 3 RMS(Cart)= 0.00000663 RMS(Int)= 0.00105290 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61533 -0.01755 0.00000 -0.02689 -0.02654 2.58878 R2 2.03051 -0.00102 0.00000 -0.00225 -0.00225 2.02826 R3 2.88222 -0.00522 0.00000 -0.01905 -0.01945 2.86277 R4 4.35321 -0.00137 0.00000 -0.12857 -0.12847 4.22475 R5 2.61230 -0.01562 0.00000 -0.02105 -0.02106 2.59124 R6 2.03138 -0.00101 0.00000 -0.00180 -0.00180 2.02959 R7 2.88865 -0.00619 0.00000 -0.01993 -0.01949 2.86917 R8 4.35828 -0.00135 0.00000 -0.11941 -0.11976 4.23852 R9 2.66655 -0.01000 0.00000 -0.03418 -0.03377 2.63279 R10 2.02932 -0.00080 0.00000 -0.00229 -0.00229 2.02703 R11 2.02965 -0.00096 0.00000 -0.00283 -0.00283 2.02681 R12 2.03706 0.00088 0.00000 0.00268 0.00268 2.03974 R13 2.04960 0.00071 0.00000 0.00277 0.00277 2.05238 R14 2.94100 -0.00380 0.00000 0.00458 0.00469 2.94569 R15 2.04813 0.00078 0.00000 0.00234 0.00234 2.05047 R16 2.03317 0.00164 0.00000 0.00378 0.00378 2.03695 R17 2.80390 0.00088 0.00000 0.00372 0.00448 2.80839 R18 2.64462 -0.00567 0.00000 -0.00416 -0.00338 2.64124 R19 2.25404 -0.00284 0.00000 -0.00023 -0.00023 2.25380 R20 2.64760 -0.02969 0.00000 -0.06643 -0.06724 2.58036 R21 2.01154 -0.00054 0.00000 0.00017 0.00017 2.01171 R22 2.79750 0.00097 0.00000 0.00179 0.00076 2.79826 R23 2.01069 -0.00046 0.00000 0.00017 0.00017 2.01085 R24 2.64512 -0.00570 0.00000 -0.00395 -0.00419 2.64092 R25 2.25209 -0.00240 0.00000 -0.00054 -0.00054 2.25156 A1 2.10585 -0.00023 0.00000 -0.00670 -0.00632 2.09953 A2 2.06784 0.00144 0.00000 -0.00600 -0.00741 2.06043 A3 1.65214 -0.00212 0.00000 -0.00652 -0.00694 1.64520 A4 2.03358 -0.00122 0.00000 0.00262 0.00335 2.03694 A5 1.71101 0.00062 0.00000 0.00235 0.00280 1.71381 A6 1.71506 0.00163 0.00000 0.02916 0.02890 1.74396 A7 2.09808 -0.00051 0.00000 -0.00913 -0.00870 2.08938 A8 2.10260 0.00141 0.00000 0.00642 0.00568 2.10828 A9 1.62497 -0.00175 0.00000 -0.00104 -0.00106 1.62391 A10 2.02380 -0.00087 0.00000 -0.00110 -0.00064 2.02317 A11 1.72445 0.00048 0.00000 0.00268 0.00375 1.72819 A12 1.68529 0.00132 0.00000 0.00920 0.00751 1.69280 A13 2.08685 0.00074 0.00000 -0.00766 -0.01104 2.07581 A14 2.09329 -0.00058 0.00000 -0.01076 -0.01083 2.08245 A15 2.08385 -0.00044 0.00000 0.00153 0.00108 2.08492 A16 2.07473 0.00117 0.00000 -0.00233 -0.00410 2.07063 A17 2.10227 -0.00064 0.00000 0.00043 0.00106 2.10333 A18 2.08436 -0.00061 0.00000 0.00745 0.00817 2.09254 A19 1.94106 0.00046 0.00000 -0.01010 -0.00860 1.93246 A20 1.83800 0.00102 0.00000 0.01127 0.01197 1.84998 A21 1.97388 -0.00245 0.00000 -0.01859 -0.02273 1.95115 A22 1.85399 0.00014 0.00000 0.02155 0.02100 1.87498 A23 1.94979 0.00048 0.00000 -0.00600 -0.00551 1.94428 A24 1.89914 0.00056 0.00000 0.00620 0.00768 1.90682 A25 1.97221 -0.00266 0.00000 -0.01889 -0.02152 1.95069 A26 1.85893 0.00124 0.00000 0.01330 0.01448 1.87340 A27 1.94353 0.00024 0.00000 -0.00252 -0.00232 1.94121 A28 1.90598 -0.00002 0.00000 -0.00396 -0.00304 1.90293 A29 1.93639 0.00119 0.00000 -0.00094 -0.00037 1.93602 A30 1.83998 0.00021 0.00000 0.01607 0.01564 1.85562 A31 1.85104 0.00588 0.00000 0.02047 0.01859 1.86963 A32 2.28919 -0.00081 0.00000 -0.00354 -0.00743 2.28176 A33 2.13888 -0.00482 0.00000 -0.00438 -0.00822 2.13066 A34 1.70675 -0.00007 0.00000 0.03258 0.03453 1.74128 A35 1.88586 0.00107 0.00000 0.00852 0.00554 1.89139 A36 1.55798 -0.00076 0.00000 -0.01691 -0.01636 1.54162 A37 1.88223 -0.00004 0.00000 -0.00581 -0.00595 1.87628 A38 2.08092 0.00160 0.00000 0.01977 0.01921 2.10013 A39 2.21517 -0.00154 0.00000 -0.02215 -0.02158 2.19358 A40 1.85107 0.00099 0.00000 -0.00258 -0.00489 1.84619 A41 1.68911 -0.00104 0.00000 -0.01259 -0.01183 1.67728 A42 1.60180 -0.00027 0.00000 0.03048 0.03200 1.63380 A43 1.88709 0.00079 0.00000 0.00399 0.00357 1.89066 A44 2.22092 -0.00199 0.00000 -0.02721 -0.02699 2.19392 A45 2.07149 0.00139 0.00000 0.01509 0.01523 2.08672 A46 1.85036 0.00537 0.00000 0.01389 0.01230 1.86266 A47 2.28943 -0.00046 0.00000 -0.00596 -0.00511 2.28432 A48 2.14231 -0.00484 0.00000 -0.00784 -0.00713 2.13518 A49 1.95149 -0.01197 0.00000 -0.03794 -0.03731 1.91418 D1 2.95798 -0.00033 0.00000 0.05029 0.05014 3.00812 D2 0.04055 0.00017 0.00000 0.02125 0.02141 0.06196 D3 -0.60638 -0.00065 0.00000 0.02425 0.02454 -0.58184 D4 2.75937 -0.00014 0.00000 -0.00479 -0.00419 2.75518 D5 1.17427 0.00031 0.00000 0.05300 0.05243 1.22670 D6 -1.74317 0.00081 0.00000 0.02396 0.02370 -1.71947 D7 2.88295 -0.00080 0.00000 0.07999 0.07957 2.96252 D8 -1.39927 0.00015 0.00000 0.10670 0.10676 -1.29251 D9 0.67242 0.00014 0.00000 0.11127 0.11113 0.78354 D10 -0.66410 -0.00090 0.00000 0.05288 0.05268 -0.61142 D11 1.33686 0.00005 0.00000 0.07959 0.07988 1.41674 D12 -2.87463 0.00004 0.00000 0.08416 0.08424 -2.79039 D13 1.13908 0.00038 0.00000 0.07223 0.07295 1.21204 D14 3.14004 0.00133 0.00000 0.09894 0.10015 -3.04299 D15 -1.07145 0.00131 0.00000 0.10350 0.10451 -0.96694 D16 -2.86948 0.00042 0.00000 0.08084 0.08086 -2.78862 D17 -0.91981 0.00064 0.00000 0.09008 0.09041 -0.82940 D18 1.32954 -0.00108 0.00000 0.06134 0.06186 1.39140 D19 1.28649 0.00100 0.00000 0.08870 0.08834 1.37483 D20 -3.04703 0.00123 0.00000 0.09794 0.09789 -2.94914 D21 -0.79768 -0.00049 0.00000 0.06921 0.06934 -0.72834 D22 -0.78053 0.00173 0.00000 0.07844 0.07687 -0.70366 D23 1.16914 0.00195 0.00000 0.08768 0.08642 1.25556 D24 -2.86469 0.00023 0.00000 0.05895 0.05787 -2.80683 D25 -2.97310 0.00148 0.00000 0.06816 0.06819 -2.90491 D26 -0.04204 -0.00010 0.00000 -0.02299 -0.02281 -0.06485 D27 0.54438 0.00159 0.00000 0.08014 0.07942 0.62380 D28 -2.80774 0.00001 0.00000 -0.01101 -0.01158 -2.81932 D29 -1.19182 0.00089 0.00000 0.06902 0.07037 -1.12145 D30 1.73924 -0.00069 0.00000 -0.02213 -0.02063 1.71861 D31 -0.41507 0.00001 0.00000 0.06154 0.06174 -0.35333 D32 1.67760 -0.00075 0.00000 0.05437 0.05478 1.73238 D33 -2.60825 0.00032 0.00000 0.07966 0.08053 -2.52773 D34 3.08711 0.00007 0.00000 0.07479 0.07430 -3.12177 D35 -1.10340 -0.00070 0.00000 0.06762 0.06734 -1.03606 D36 0.89393 0.00038 0.00000 0.09292 0.09309 0.98702 D37 1.28700 -0.00097 0.00000 0.06715 0.06623 1.35323 D38 -2.90351 -0.00174 0.00000 0.05998 0.05927 -2.84424 D39 -0.90618 -0.00066 0.00000 0.08528 0.08501 -0.82117 D40 1.09485 -0.00042 0.00000 0.09518 0.09485 1.18970 D41 3.03410 0.00030 0.00000 0.09436 0.09340 3.12749 D42 -1.16926 0.00156 0.00000 0.11303 0.11245 -1.05682 D43 -3.07264 -0.00124 0.00000 0.08603 0.08630 -2.98634 D44 -1.13340 -0.00053 0.00000 0.08521 0.08484 -1.04855 D45 0.94643 0.00073 0.00000 0.10388 0.10389 1.05032 D46 -1.01977 -0.00174 0.00000 0.08761 0.08825 -0.93153 D47 0.91947 -0.00102 0.00000 0.08680 0.08679 1.00626 D48 2.99930 0.00024 0.00000 0.10546 0.10584 3.10514 D49 -0.01676 -0.00078 0.00000 -0.12083 -0.12065 -0.13741 D50 2.90301 -0.00129 0.00000 -0.09299 -0.09302 2.81000 D51 -2.94897 0.00080 0.00000 -0.02869 -0.02807 -2.97704 D52 -0.02919 0.00030 0.00000 -0.00085 -0.00044 -0.02963 D53 -0.16518 0.00016 0.00000 -0.14153 -0.14036 -0.30554 D54 -2.23065 0.00028 0.00000 -0.14375 -0.14311 -2.37375 D55 2.03183 -0.00065 0.00000 -0.16037 -0.16008 1.87175 D56 -2.37108 0.00112 0.00000 -0.10787 -0.10685 -2.47793 D57 1.84664 0.00124 0.00000 -0.11009 -0.10960 1.73704 D58 -0.17407 0.00031 0.00000 -0.12671 -0.12658 -0.30064 D59 1.87072 0.00033 0.00000 -0.13460 -0.13421 1.73651 D60 -0.19475 0.00045 0.00000 -0.13683 -0.13696 -0.33171 D61 -2.21545 -0.00048 0.00000 -0.15345 -0.15394 -2.36939 D62 1.99669 0.00069 0.00000 0.04137 0.03914 2.03583 D63 0.04408 -0.00043 0.00000 0.02063 0.02077 0.06485 D64 -2.65394 0.00004 0.00000 0.04370 0.04385 -2.61009 D65 -1.04743 -0.00209 0.00000 -0.10821 -0.11002 -1.15744 D66 -3.00004 -0.00321 0.00000 -0.12894 -0.12838 -3.12842 D67 0.58513 -0.00274 0.00000 -0.10587 -0.10531 0.47982 D68 -0.00252 0.00048 0.00000 0.03194 0.03116 0.02865 D69 3.05204 0.00317 0.00000 0.16537 0.16441 -3.06674 D70 -0.09891 -0.00014 0.00000 -0.11254 -0.11332 -0.21224 D71 -1.89506 0.00032 0.00000 -0.09894 -0.09948 -1.99455 D72 1.73429 -0.00065 0.00000 -0.08720 -0.08815 1.64614 D73 1.72939 0.00021 0.00000 -0.07455 -0.07435 1.65504 D74 -0.06676 0.00067 0.00000 -0.06095 -0.06051 -0.12727 D75 -2.72059 -0.00030 0.00000 -0.04921 -0.04918 -2.76977 D76 -1.89975 0.00078 0.00000 -0.08561 -0.08527 -1.98502 D77 2.58728 0.00124 0.00000 -0.07201 -0.07143 2.51586 D78 -0.06655 0.00027 0.00000 -0.06027 -0.06009 -0.12664 D79 -1.84442 -0.00085 0.00000 0.08729 0.09022 -1.75421 D80 1.24676 0.00078 0.00000 0.08932 0.09148 1.33824 D81 0.06481 0.00001 0.00000 0.08057 0.08119 0.14600 D82 -3.12719 0.00164 0.00000 0.08260 0.08246 -3.04473 D83 2.76717 -0.00019 0.00000 0.05657 0.05721 2.82437 D84 -0.42484 0.00143 0.00000 0.05860 0.05847 -0.36636 D85 -0.03741 0.00007 0.00000 -0.06809 -0.06661 -0.10401 D86 -3.13389 -0.00150 0.00000 -0.06990 -0.06774 3.08155 Item Value Threshold Converged? Maximum Force 0.029692 0.000450 NO RMS Force 0.003628 0.000300 NO Maximum Displacement 0.403017 0.001800 NO RMS Displacement 0.089315 0.001200 NO Predicted change in Energy=-4.771327D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.078124 1.396454 -0.056483 2 6 0 -0.996725 -1.317103 0.080335 3 6 0 -1.953333 -0.717701 -0.698044 4 6 0 -1.940902 0.668902 -0.833001 5 1 0 -0.957198 2.449896 -0.222694 6 1 0 -0.853712 -2.380049 0.023813 7 1 0 -2.507401 -1.310996 -1.399191 8 1 0 -2.460537 1.131189 -1.649469 9 6 0 -0.771951 0.887487 1.337137 10 1 0 0.045543 1.440164 1.774539 11 1 0 -1.657621 1.091716 1.931635 12 6 0 -0.490308 -0.645631 1.344414 13 1 0 -1.012115 -1.097241 2.181744 14 1 0 0.557992 -0.843749 1.498356 15 6 0 1.779217 0.987316 -0.103839 16 6 0 0.749625 0.691978 -1.134040 17 6 0 0.676208 -0.665308 -1.263981 18 6 0 1.765763 -1.269291 -0.463502 19 8 0 2.341187 -0.234041 0.278251 20 1 0 0.534667 1.401445 -1.898053 21 1 0 0.292252 -1.188535 -2.107259 22 8 0 2.163566 2.026829 0.336762 23 8 0 2.123124 -2.401324 -0.361513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.718223 0.000000 3 C 2.376392 1.371224 0.000000 4 C 1.369926 2.381149 1.393211 0.000000 5 H 1.073308 3.779374 3.354387 2.124167 0.000000 6 H 3.784016 1.074012 2.119822 3.348464 4.837338 7 H 3.343049 2.114515 1.072659 2.135764 4.234570 8 H 2.125802 3.336030 2.140294 1.072543 2.456563 9 C 1.514915 2.547605 2.848552 2.474616 2.215517 10 H 2.148763 3.399878 3.842597 3.367502 2.452343 11 H 2.093155 3.109100 3.205721 2.811091 2.641284 12 C 2.545222 1.518298 2.513418 2.928030 3.500872 13 H 3.351497 2.112936 3.053378 3.615327 4.285618 14 H 3.180080 2.156848 3.338684 3.737353 4.013218 15 C 2.886873 3.612495 4.146334 3.804254 3.105034 16 C 2.235639 2.925893 3.079492 2.707415 2.614206 17 C 2.964219 2.242928 2.690264 2.969028 3.668350 18 C 3.919127 2.815916 3.767086 4.199106 4.615719 19 O 3.802927 3.514804 4.430573 4.515138 4.281800 20 H 2.447958 3.694547 3.481515 2.792740 2.476235 21 H 3.572923 2.542353 2.692624 3.171874 4.283794 22 O 3.325744 4.608153 5.054911 4.478724 3.198616 23 O 4.976359 3.332299 4.423272 5.115163 5.748216 6 7 8 9 10 6 H 0.000000 7 H 2.429506 0.000000 8 H 4.208390 2.455422 0.000000 9 C 3.522540 3.915686 3.439553 0.000000 10 H 4.297409 4.915177 4.254378 1.079384 0.000000 11 H 4.042178 4.193990 3.670223 1.086070 1.745526 12 C 2.210035 3.469689 4.000278 1.558790 2.196062 13 H 2.515423 3.886472 4.662833 2.170296 2.779007 14 H 2.554878 4.243905 4.787556 2.189045 2.356935 15 C 4.276418 5.033414 4.514995 2.931695 2.595959 16 C 3.653582 3.832809 3.280810 2.908630 3.084695 17 C 2.634275 3.251240 3.635268 3.357701 3.750114 18 C 2.886677 4.374606 5.003042 3.786025 3.912689 19 O 3.857132 5.242370 5.351309 3.474290 3.211202 20 H 4.463279 4.106138 3.017628 3.526734 3.705222 21 H 2.697111 2.890400 3.628848 4.160079 4.694601 22 O 5.349998 5.997711 5.111713 3.303954 2.626290 23 O 3.001746 4.869019 5.928526 4.699270 4.861696 11 12 13 14 15 11 H 0.000000 12 C 2.173896 0.000000 13 H 2.295814 1.085060 0.000000 14 H 2.973667 1.077906 1.731044 0.000000 15 C 3.995736 3.148761 4.166629 2.722355 0.000000 16 C 3.918289 3.077233 4.159261 3.053635 1.486134 17 C 4.329649 2.857424 3.861350 2.770618 2.300809 18 C 4.799020 2.957595 3.839731 2.342794 2.285129 19 O 4.525679 3.053436 3.951333 2.245035 1.397682 20 H 4.423637 3.969217 5.027992 4.071490 2.222523 21 H 5.031323 3.580669 4.483888 3.631797 3.310450 22 O 4.244941 3.898776 4.821693 3.488179 1.192662 23 O 5.635058 3.580875 4.242465 2.887003 3.415778 16 17 18 19 20 16 C 0.000000 17 C 1.365467 0.000000 18 C 2.308405 1.480774 0.000000 19 O 2.320592 2.310114 1.397517 0.000000 20 H 1.064549 2.166460 3.272058 3.267204 0.000000 21 H 2.166258 1.064098 2.209002 3.286312 2.609699 22 O 2.438096 3.467307 3.415126 2.268592 2.835280 23 O 3.471572 2.433467 1.191472 2.270234 4.398317 21 22 23 21 H 0.000000 22 O 4.451249 0.000000 23 O 2.805455 4.483053 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 1.658608 -1.131434 -0.196215 2 6 0 1.069964 1.447968 0.427416 3 6 0 2.111718 1.190008 -0.426084 4 6 0 2.358580 -0.126356 -0.809855 5 1 0 1.735820 -2.140843 -0.552757 6 1 0 0.728771 2.457535 0.561072 7 1 0 2.534793 1.993932 -0.996443 8 1 0 2.944895 -0.326937 -1.685270 9 6 0 1.280894 -0.950604 1.259669 10 1 0 0.587935 -1.716791 1.572456 11 1 0 2.197077 -1.089729 1.826063 12 6 0 0.715954 0.475268 1.538163 13 1 0 1.154676 0.856950 2.454240 14 1 0 -0.348734 0.442078 1.703140 15 6 0 -1.225056 -1.263424 -0.229356 16 6 0 -0.283353 -0.598241 -1.167078 17 6 0 -0.468367 0.749364 -1.047785 18 6 0 -1.641246 0.982816 -0.174545 19 8 0 -2.001598 -0.259124 0.355348 20 1 0 0.050965 -1.104068 -2.042085 21 1 0 -0.201076 1.479579 -1.774178 22 8 0 -1.401006 -2.418971 0.007702 23 8 0 -2.203809 1.990110 0.122924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206520 0.8954941 0.6837193 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 825.4355180446 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999278 -0.029288 -0.000488 -0.024179 Ang= -4.35 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) = -605.600535193 A.U. after 16 cycles NFock= 16 Conv=0.45D-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 0.002120714 0.000660487 -0.003280608 2 6 0.003504273 -0.001452270 0.001312738 3 6 0.000215381 0.000122813 -0.007091260 4 6 -0.006587497 0.001337847 0.004761155 5 1 -0.000471909 0.000123649 -0.000100630 6 1 -0.000187891 -0.000232153 0.000433433 7 1 -0.000650314 0.000025069 -0.000389119 8 1 -0.000451228 -0.000301914 -0.000339614 9 6 0.001047876 -0.001804917 0.000651926 10 1 0.000531255 -0.000636759 0.000584859 11 1 0.001149612 -0.000694663 0.000467793 12 6 0.000306161 0.001582265 0.002321288 13 1 -0.000926455 0.001006182 -0.000696628 14 1 -0.002943063 0.000217340 0.002396791 15 6 0.010571792 0.006335692 -0.009187834 16 6 -0.003093954 0.009613248 0.004169084 17 6 0.002139349 -0.011151559 -0.002141955 18 6 -0.004465313 -0.004974971 0.003069699 19 8 -0.002601786 0.000726932 -0.000647949 20 1 0.000379184 0.001631870 0.002338721 21 1 0.001645916 -0.000711553 0.000281103 22 8 -0.003039709 -0.002647346 0.002063233 23 8 0.001807606 0.001224709 -0.000976226 ------------------------------------------------------------------- Cartesian Forces: Max 0.011151559 RMS 0.003347041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012176999 RMS 0.001592515 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 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 --- -0.07602 -0.00045 0.00434 0.00548 0.01029 Eigenvalues --- 0.01079 0.01538 0.01636 0.01844 0.02338 Eigenvalues --- 0.02702 0.02858 0.03208 0.03494 0.03979 Eigenvalues --- 0.04148 0.04405 0.04907 0.05217 0.06818 Eigenvalues --- 0.06915 0.07205 0.07299 0.07527 0.08181 Eigenvalues --- 0.08662 0.08897 0.09654 0.10116 0.10477 Eigenvalues --- 0.11422 0.12727 0.13275 0.14236 0.15369 Eigenvalues --- 0.15842 0.19777 0.21370 0.23001 0.24966 Eigenvalues --- 0.25439 0.25665 0.27770 0.28377 0.29483 Eigenvalues --- 0.30114 0.30909 0.33910 0.35613 0.35749 Eigenvalues --- 0.35825 0.35843 0.35885 0.35933 0.36021 Eigenvalues --- 0.36082 0.37067 0.37070 0.47248 0.57833 Eigenvalues --- 0.58433 1.10346 1.110851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R20 R1 1 0.56055 0.54896 0.18690 -0.17596 -0.15221 R5 D67 D75 D27 D3 1 -0.15221 -0.13922 -0.12270 -0.11830 0.11711 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02384 -0.15221 -0.00316 -0.07602 2 R2 0.00078 -0.00013 0.00090 -0.00045 3 R3 -0.00204 0.00432 -0.00006 0.00434 4 R4 -0.42572 0.54896 -0.00073 0.00548 5 R5 0.01725 -0.15221 -0.00304 0.01029 6 R6 0.00070 0.00017 -0.00029 0.01079 7 R7 0.00710 -0.00001 -0.00240 0.01538 8 R8 -0.42608 0.56055 0.00189 0.01636 9 R9 -0.21943 0.18690 0.00220 0.01844 10 R10 -0.00017 0.00212 0.00061 0.02338 11 R11 -0.00015 0.00227 0.00056 0.02702 12 R12 0.00047 0.00003 -0.00126 0.02858 13 R13 -0.00056 0.00124 -0.00429 0.03208 14 R14 -0.24767 -0.01021 0.00157 0.03494 15 R15 -0.00044 0.00061 0.00418 0.03979 16 R16 0.00065 -0.00018 0.00276 0.04148 17 R17 0.00397 0.00905 0.00010 0.04405 18 R18 0.06466 -0.00557 0.00066 0.04907 19 R19 -0.00040 -0.00817 0.00061 0.05217 20 R20 0.00951 -0.17596 -0.00045 0.06818 21 R21 0.00198 -0.00436 0.00113 0.06915 22 R22 -0.00098 0.00994 -0.00091 0.07205 23 R23 0.00203 -0.00473 -0.00097 0.07299 24 R24 0.06101 -0.00476 0.00049 0.07527 25 R25 -0.00025 -0.00923 -0.00030 0.08181 26 A1 0.05158 0.00516 0.00028 0.08662 27 A2 -0.13450 0.03976 0.00076 0.08897 28 A3 0.00241 -0.04736 0.00287 0.09654 29 A4 0.05260 0.00488 0.00224 0.10116 30 A5 0.04613 -0.01279 0.00285 0.10477 31 A6 0.01930 -0.05364 -0.00050 0.11422 32 A7 0.05951 -0.00481 0.00250 0.12727 33 A8 -0.14095 0.03423 -0.00076 0.13275 34 A9 -0.00414 -0.03716 0.00022 0.14236 35 A10 0.05263 0.01072 0.00042 0.15369 36 A11 0.04230 -0.01224 0.00055 0.15842 37 A12 0.03522 -0.05706 -0.00109 0.19777 38 A13 0.04603 0.01339 0.00102 0.21370 39 A14 -0.00567 0.00366 -0.00559 0.23001 40 A15 -0.03877 -0.01569 -0.00044 0.24966 41 A16 0.05113 0.00546 -0.00408 0.25439 42 A17 -0.00975 0.00902 -0.00568 0.25665 43 A18 -0.04219 -0.01403 0.00520 0.27770 44 A19 -0.00398 0.00637 0.00182 0.28377 45 A20 0.00617 -0.01388 -0.00003 0.29483 46 A21 0.04431 0.02919 -0.00151 0.30114 47 A22 -0.00141 -0.00610 -0.00305 0.30909 48 A23 -0.03746 -0.00155 0.00638 0.33910 49 A24 -0.00723 -0.01656 0.00173 0.35613 50 A25 0.05783 0.00623 -0.00300 0.35749 51 A26 -0.00777 -0.00737 0.00018 0.35825 52 A27 -0.00043 0.01630 -0.00190 0.35843 53 A28 -0.00835 -0.01040 -0.00013 0.35885 54 A29 -0.04492 0.00269 -0.00211 0.35933 55 A30 0.00176 -0.00927 -0.00011 0.36021 56 A31 -0.05667 0.00500 0.00138 0.36082 57 A32 0.00658 0.01285 -0.00029 0.37067 58 A33 0.05492 -0.02103 0.00010 0.37070 59 A34 0.02737 -0.04112 0.00832 0.47248 60 A35 0.03144 -0.00818 0.00515 0.57833 61 A36 0.03029 -0.07000 -0.00021 0.58433 62 A37 0.02751 0.01890 0.00123 1.10346 63 A38 -0.13028 0.01336 -0.00205 1.11085 64 A39 0.05038 0.02867 0.000001000.00000 65 A40 0.03700 -0.01139 0.000001000.00000 66 A41 0.02351 -0.01936 0.000001000.00000 67 A42 0.03140 -0.07494 0.000001000.00000 68 A43 0.03454 0.01518 0.000001000.00000 69 A44 0.04342 0.03590 0.000001000.00000 70 A45 -0.13072 0.00319 0.000001000.00000 71 A46 -0.06577 0.01040 0.000001000.00000 72 A47 0.00611 0.01106 0.000001000.00000 73 A48 0.05554 -0.02032 0.000001000.00000 74 A49 0.04685 -0.04486 0.000001000.00000 75 D1 0.00556 -0.00636 0.000001000.00000 76 D2 0.01493 -0.00735 0.000001000.00000 77 D3 -0.05643 0.11711 0.000001000.00000 78 D4 -0.04706 0.11611 0.000001000.00000 79 D5 -0.06052 0.03669 0.000001000.00000 80 D6 -0.05115 0.03569 0.000001000.00000 81 D7 0.01403 -0.08874 0.000001000.00000 82 D8 0.01382 -0.10054 0.000001000.00000 83 D9 0.03320 -0.11308 0.000001000.00000 84 D10 -0.04374 0.02995 0.000001000.00000 85 D11 -0.04395 0.01815 0.000001000.00000 86 D12 -0.02458 0.00561 0.000001000.00000 87 D13 0.03709 -0.01368 0.000001000.00000 88 D14 0.03688 -0.02548 0.000001000.00000 89 D15 0.05625 -0.03802 0.000001000.00000 90 D16 -0.00676 -0.00509 0.000001000.00000 91 D17 0.04542 -0.00455 0.000001000.00000 92 D18 0.11835 -0.00312 0.000001000.00000 93 D19 -0.06826 0.00201 0.000001000.00000 94 D20 -0.01607 0.00255 0.000001000.00000 95 D21 0.05686 0.00398 0.000001000.00000 96 D22 -0.14139 0.01453 0.000001000.00000 97 D23 -0.08921 0.01507 0.000001000.00000 98 D24 -0.01628 0.01650 0.000001000.00000 99 D25 -0.01350 0.00338 0.000001000.00000 100 D26 -0.01442 0.00560 0.000001000.00000 101 D27 0.06030 -0.11830 0.000001000.00000 102 D28 0.05939 -0.11607 0.000001000.00000 103 D29 0.04388 -0.03385 0.000001000.00000 104 D30 0.04297 -0.03163 0.000001000.00000 105 D31 -0.06607 0.10043 0.000001000.00000 106 D32 -0.04743 0.08665 0.000001000.00000 107 D33 -0.05008 0.07997 0.000001000.00000 108 D34 0.00152 -0.01331 0.000001000.00000 109 D35 0.02016 -0.02708 0.000001000.00000 110 D36 0.01751 -0.03376 0.000001000.00000 111 D37 -0.07811 0.02824 0.000001000.00000 112 D38 -0.05947 0.01446 0.000001000.00000 113 D39 -0.06212 0.00778 0.000001000.00000 114 D40 -0.07547 0.01621 0.000001000.00000 115 D41 -0.02243 0.02315 0.000001000.00000 116 D42 -0.14686 0.01173 0.000001000.00000 117 D43 -0.00880 0.00133 0.000001000.00000 118 D44 0.04425 0.00827 0.000001000.00000 119 D45 -0.08018 -0.00314 0.000001000.00000 120 D46 0.06374 -0.00419 0.000001000.00000 121 D47 0.11678 0.00275 0.000001000.00000 122 D48 -0.00765 -0.00866 0.000001000.00000 123 D49 0.01220 0.00013 0.000001000.00000 124 D50 0.00654 0.00374 0.000001000.00000 125 D51 0.00729 -0.00550 0.000001000.00000 126 D52 0.00163 -0.00188 0.000001000.00000 127 D53 0.01069 0.00494 0.000001000.00000 128 D54 -0.00958 0.01693 0.000001000.00000 129 D55 0.01932 0.03291 0.000001000.00000 130 D56 0.01093 -0.02415 0.000001000.00000 131 D57 -0.00934 -0.01216 0.000001000.00000 132 D58 0.01956 0.00382 0.000001000.00000 133 D59 0.04015 -0.00514 0.000001000.00000 134 D60 0.01988 0.00685 0.000001000.00000 135 D61 0.04878 0.02283 0.000001000.00000 136 D62 -0.07198 0.03755 0.000001000.00000 137 D63 -0.12664 0.05754 0.000001000.00000 138 D64 -0.04750 -0.06664 0.000001000.00000 139 D65 0.03866 -0.03503 0.000001000.00000 140 D66 -0.01599 -0.01504 0.000001000.00000 141 D67 0.06314 -0.13922 0.000001000.00000 142 D68 0.19848 -0.08141 0.000001000.00000 143 D69 0.10089 -0.01764 0.000001000.00000 144 D70 0.00174 0.01034 0.000001000.00000 145 D71 -0.05165 0.03098 0.000001000.00000 146 D72 0.09640 -0.08074 0.000001000.00000 147 D73 0.05866 -0.03161 0.000001000.00000 148 D74 0.00527 -0.01098 0.000001000.00000 149 D75 0.15332 -0.12270 0.000001000.00000 150 D76 -0.08802 0.09561 0.000001000.00000 151 D77 -0.14141 0.11624 0.000001000.00000 152 D78 0.00664 0.00452 0.000001000.00000 153 D79 0.04985 -0.01994 0.000001000.00000 154 D80 -0.04677 0.00629 0.000001000.00000 155 D81 0.10662 -0.03626 0.000001000.00000 156 D82 0.00999 -0.01004 0.000001000.00000 157 D83 0.02359 0.07808 0.000001000.00000 158 D84 -0.07304 0.10431 0.000001000.00000 159 D85 -0.18950 0.07851 0.000001000.00000 160 D86 -0.10174 0.05406 0.000001000.00000 RFO step: Lambda0=1.309843272D-04 Lambda=-4.01943112D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11382336 RMS(Int)= 0.00649182 Iteration 2 RMS(Cart)= 0.00755319 RMS(Int)= 0.00135934 Iteration 3 RMS(Cart)= 0.00004678 RMS(Int)= 0.00135849 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00135849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58878 0.00240 0.00000 0.00306 0.00344 2.59222 R2 2.02826 0.00008 0.00000 0.00094 0.00094 2.02920 R3 2.86277 0.00306 0.00000 0.00631 0.00628 2.86906 R4 4.22475 0.00149 0.00000 0.02193 0.02177 4.24651 R5 2.59124 0.00497 0.00000 0.00082 0.00131 2.59255 R6 2.02959 0.00018 0.00000 0.00004 0.00004 2.02963 R7 2.86917 0.00246 0.00000 0.00073 0.00075 2.86992 R8 4.23852 0.00132 0.00000 0.01949 0.01913 4.25765 R9 2.63279 0.00086 0.00000 0.00319 0.00408 2.63687 R10 2.02703 0.00058 0.00000 0.00079 0.00079 2.02782 R11 2.02681 0.00035 0.00000 0.00100 0.00100 2.02781 R12 2.03974 0.00031 0.00000 -0.00045 -0.00045 2.03929 R13 2.05238 -0.00081 0.00000 -0.00169 -0.00169 2.05069 R14 2.94569 -0.00216 0.00000 -0.00073 -0.00076 2.94493 R15 2.05047 -0.00051 0.00000 -0.00047 -0.00047 2.05000 R16 2.03695 -0.00256 0.00000 0.00110 0.00110 2.03805 R17 2.80839 -0.00075 0.00000 -0.00593 -0.00608 2.80231 R18 2.64124 0.00076 0.00000 -0.00178 -0.00170 2.63954 R19 2.25380 -0.00252 0.00000 -0.00175 -0.00175 2.25206 R20 2.58036 0.01218 0.00000 0.01581 0.01477 2.59513 R21 2.01171 -0.00067 0.00000 -0.00165 -0.00165 2.01006 R22 2.79826 -0.00093 0.00000 0.00091 0.00093 2.79919 R23 2.01085 -0.00047 0.00000 -0.00112 -0.00112 2.00973 R24 2.64092 0.00124 0.00000 -0.00115 -0.00093 2.63999 R25 2.25156 -0.00071 0.00000 -0.00027 -0.00027 2.25128 A1 2.09953 -0.00011 0.00000 -0.00424 -0.00370 2.09583 A2 2.06043 -0.00107 0.00000 0.02413 0.02233 2.08276 A3 1.64520 0.00097 0.00000 -0.00259 -0.00268 1.64252 A4 2.03694 0.00067 0.00000 -0.01130 -0.01011 2.02682 A5 1.71381 -0.00067 0.00000 -0.00199 -0.00102 1.71279 A6 1.74396 0.00085 0.00000 -0.01478 -0.01604 1.72792 A7 2.08938 0.00036 0.00000 0.00175 0.00216 2.09153 A8 2.10828 -0.00089 0.00000 -0.01064 -0.01243 2.09585 A9 1.62391 -0.00056 0.00000 0.01624 0.01634 1.64024 A10 2.02317 0.00012 0.00000 -0.00066 0.00056 2.02373 A11 1.72819 -0.00067 0.00000 -0.01184 -0.01055 1.71764 A12 1.69280 0.00232 0.00000 0.02049 0.01867 1.71147 A13 2.07581 -0.00014 0.00000 0.00210 0.00010 2.07591 A14 2.08245 0.00077 0.00000 0.00583 0.00671 2.08916 A15 2.08492 -0.00013 0.00000 -0.00247 -0.00162 2.08330 A16 2.07063 0.00007 0.00000 0.00658 0.00453 2.07516 A17 2.10333 0.00032 0.00000 -0.00496 -0.00401 2.09932 A18 2.09254 -0.00057 0.00000 -0.00474 -0.00382 2.08872 A19 1.93246 0.00092 0.00000 0.00307 0.00533 1.93779 A20 1.84998 -0.00053 0.00000 0.00005 0.00179 1.85176 A21 1.95115 0.00131 0.00000 0.02010 0.01349 1.96464 A22 1.87498 0.00014 0.00000 -0.01570 -0.01673 1.85826 A23 1.94428 -0.00097 0.00000 -0.00068 0.00080 1.94508 A24 1.90682 -0.00092 0.00000 -0.00857 -0.00646 1.90036 A25 1.95069 0.00040 0.00000 0.01719 0.01092 1.96160 A26 1.87340 0.00014 0.00000 -0.01763 -0.01570 1.85770 A27 1.94121 0.00068 0.00000 0.00084 0.00257 1.94378 A28 1.90293 -0.00029 0.00000 -0.00773 -0.00548 1.89745 A29 1.93602 -0.00072 0.00000 0.00739 0.00880 1.94482 A30 1.85562 -0.00022 0.00000 -0.00225 -0.00321 1.85240 A31 1.86963 -0.00119 0.00000 -0.00412 -0.00511 1.86452 A32 2.28176 0.00126 0.00000 0.00462 0.00470 2.28646 A33 2.13066 0.00009 0.00000 0.00143 0.00152 2.13218 A34 1.74128 0.00325 0.00000 -0.04206 -0.03993 1.70135 A35 1.89139 -0.00116 0.00000 -0.00696 -0.01123 1.88017 A36 1.54162 -0.00072 0.00000 0.02172 0.02325 1.56487 A37 1.87628 -0.00089 0.00000 0.00789 0.00708 1.88336 A38 2.10013 -0.00176 0.00000 -0.00676 -0.00698 2.09315 A39 2.19358 0.00204 0.00000 0.00955 0.01051 2.20409 A40 1.84619 -0.00106 0.00000 0.02669 0.02242 1.86861 A41 1.67728 0.00120 0.00000 0.00693 0.00888 1.68616 A42 1.63380 -0.00039 0.00000 -0.04255 -0.04085 1.59295 A43 1.89066 -0.00027 0.00000 -0.00383 -0.00437 1.88629 A44 2.19392 0.00099 0.00000 0.01004 0.01115 2.20507 A45 2.08672 -0.00058 0.00000 0.00010 -0.00025 2.08646 A46 1.86266 -0.00162 0.00000 0.00022 -0.00034 1.86231 A47 2.28432 0.00193 0.00000 0.00191 0.00222 2.28654 A48 2.13518 -0.00023 0.00000 -0.00243 -0.00225 2.13293 A49 1.91418 0.00424 0.00000 0.00800 0.00768 1.92186 D1 3.00812 -0.00054 0.00000 -0.02127 -0.02134 2.98677 D2 0.06196 0.00052 0.00000 -0.00274 -0.00263 0.05933 D3 -0.58184 -0.00163 0.00000 -0.00295 -0.00219 -0.58403 D4 2.75518 -0.00057 0.00000 0.01558 0.01652 2.77171 D5 1.22670 -0.00032 0.00000 -0.01648 -0.01778 1.20892 D6 -1.71947 0.00074 0.00000 0.00205 0.00094 -1.71853 D7 2.96252 0.00075 0.00000 -0.12917 -0.13017 2.83235 D8 -1.29251 0.00108 0.00000 -0.14615 -0.14627 -1.43878 D9 0.78354 0.00036 0.00000 -0.14544 -0.14551 0.63803 D10 -0.61142 -0.00048 0.00000 -0.11012 -0.11053 -0.72195 D11 1.41674 -0.00014 0.00000 -0.12710 -0.12663 1.29011 D12 -2.79039 -0.00087 0.00000 -0.12639 -0.12587 -2.91627 D13 1.21204 -0.00057 0.00000 -0.12429 -0.12360 1.08844 D14 -3.04299 -0.00024 0.00000 -0.14128 -0.13970 3.10049 D15 -0.96694 -0.00096 0.00000 -0.14057 -0.13894 -1.10589 D16 -2.78862 -0.00078 0.00000 -0.10769 -0.10705 -2.89567 D17 -0.82940 -0.00074 0.00000 -0.11929 -0.11908 -0.94848 D18 1.39140 0.00092 0.00000 -0.10194 -0.10109 1.29031 D19 1.37483 -0.00076 0.00000 -0.10244 -0.10251 1.27232 D20 -2.94914 -0.00072 0.00000 -0.11403 -0.11454 -3.06369 D21 -0.72834 0.00094 0.00000 -0.09668 -0.09655 -0.82489 D22 -0.70366 -0.00150 0.00000 -0.08615 -0.08758 -0.79124 D23 1.25556 -0.00146 0.00000 -0.09775 -0.09961 1.15594 D24 -2.80683 0.00020 0.00000 -0.08040 -0.08162 -2.88845 D25 -2.90491 -0.00180 0.00000 -0.02190 -0.02200 -2.92690 D26 -0.06485 0.00003 0.00000 -0.00231 -0.00255 -0.06740 D27 0.62380 -0.00062 0.00000 0.00665 0.00556 0.62936 D28 -2.81932 0.00121 0.00000 0.02624 0.02501 -2.79432 D29 -1.12145 -0.00285 0.00000 -0.02571 -0.02413 -1.14558 D30 1.71861 -0.00102 0.00000 -0.00613 -0.00468 1.71393 D31 -0.35333 -0.00122 0.00000 -0.15041 -0.15046 -0.50378 D32 1.73238 -0.00126 0.00000 -0.16104 -0.16085 1.57154 D33 -2.52773 -0.00109 0.00000 -0.17358 -0.17241 -2.70013 D34 -3.12177 -0.00015 0.00000 -0.12352 -0.12441 3.03701 D35 -1.03606 -0.00018 0.00000 -0.13415 -0.13480 -1.17085 D36 0.98702 -0.00001 0.00000 -0.14668 -0.14636 0.84066 D37 1.35323 -0.00064 0.00000 -0.12073 -0.12246 1.23077 D38 -2.84424 -0.00068 0.00000 -0.13136 -0.13285 -2.97709 D39 -0.82117 -0.00050 0.00000 -0.14389 -0.14441 -0.96558 D40 1.18970 0.00002 0.00000 -0.11695 -0.11711 1.07259 D41 3.12749 -0.00008 0.00000 -0.11268 -0.11336 3.01413 D42 -1.05682 -0.00057 0.00000 -0.11847 -0.11887 -1.17569 D43 -2.98634 0.00016 0.00000 -0.11350 -0.11311 -3.09945 D44 -1.04855 0.00006 0.00000 -0.10922 -0.10935 -1.15791 D45 1.05032 -0.00042 0.00000 -0.11502 -0.11487 0.93545 D46 -0.93153 0.00070 0.00000 -0.11182 -0.11041 -1.04194 D47 1.00626 0.00060 0.00000 -0.10755 -0.10666 0.89960 D48 3.10514 0.00011 0.00000 -0.11334 -0.11217 2.99297 D49 -0.13741 0.00241 0.00000 0.07131 0.07126 -0.06615 D50 2.81000 0.00145 0.00000 0.05286 0.05263 2.86262 D51 -2.97704 0.00042 0.00000 0.05024 0.05042 -2.92662 D52 -0.02963 -0.00054 0.00000 0.03179 0.03179 0.00216 D53 -0.30554 0.00124 0.00000 0.20293 0.20330 -0.10224 D54 -2.37375 0.00101 0.00000 0.21923 0.21965 -2.15411 D55 1.87175 0.00188 0.00000 0.22234 0.22180 2.09355 D56 -2.47793 -0.00022 0.00000 0.18434 0.18533 -2.29260 D57 1.73704 -0.00044 0.00000 0.20064 0.20167 1.93871 D58 -0.30064 0.00042 0.00000 0.20375 0.20383 -0.09681 D59 1.73651 0.00078 0.00000 0.20959 0.20947 1.94598 D60 -0.33171 0.00056 0.00000 0.22590 0.22581 -0.10590 D61 -2.36939 0.00142 0.00000 0.22901 0.22796 -2.14142 D62 2.03583 -0.00238 0.00000 -0.09883 -0.10202 1.93380 D63 0.06485 -0.00217 0.00000 -0.07626 -0.07563 -0.01078 D64 -2.61009 -0.00165 0.00000 -0.09982 -0.09975 -2.70984 D65 -1.15744 0.00115 0.00000 -0.05521 -0.05797 -1.21541 D66 -3.12842 0.00136 0.00000 -0.03265 -0.03157 3.12319 D67 0.47982 0.00188 0.00000 -0.05621 -0.05569 0.42413 D68 0.02865 0.00101 0.00000 0.04813 0.04711 0.07575 D69 -3.06674 -0.00219 0.00000 0.00899 0.00769 -3.05904 D70 -0.21224 0.00022 0.00000 0.13763 0.13769 -0.07455 D71 -1.99455 -0.00060 0.00000 0.12063 0.12037 -1.87418 D72 1.64614 -0.00068 0.00000 0.10828 0.10752 1.75366 D73 1.65504 0.00302 0.00000 0.09024 0.09071 1.74575 D74 -0.12727 0.00220 0.00000 0.07324 0.07339 -0.05388 D75 -2.76977 0.00212 0.00000 0.06089 0.06054 -2.70923 D76 -1.98502 0.00111 0.00000 0.10981 0.11073 -1.87429 D77 2.51586 0.00028 0.00000 0.09281 0.09342 2.60927 D78 -0.12664 0.00020 0.00000 0.08046 0.08056 -0.04608 D79 -1.75421 -0.00114 0.00000 -0.07635 -0.07288 -1.82709 D80 1.33824 0.00092 0.00000 -0.08384 -0.08099 1.25725 D81 0.14600 -0.00187 0.00000 -0.04578 -0.04627 0.09973 D82 -3.04473 0.00019 0.00000 -0.05328 -0.05438 -3.09911 D83 2.82437 -0.00129 0.00000 -0.03089 -0.03051 2.79386 D84 -0.36636 0.00078 0.00000 -0.03838 -0.03862 -0.40498 D85 -0.10401 0.00011 0.00000 -0.00494 -0.00375 -0.10777 D86 3.08155 -0.00181 0.00000 0.00162 0.00333 3.08488 Item Value Threshold Converged? Maximum Force 0.012177 0.000450 NO RMS Force 0.001593 0.000300 NO Maximum Displacement 0.453910 0.001800 NO RMS Displacement 0.114645 0.001200 NO Predicted change in Energy=-3.234035D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054493 1.376293 -0.018069 2 6 0 -1.025169 -1.346419 0.030371 3 6 0 -1.962121 -0.705470 -0.739996 4 6 0 -1.951017 0.688731 -0.796005 5 1 0 -0.929546 2.434797 -0.148525 6 1 0 -0.889274 -2.407444 -0.066083 7 1 0 -2.510668 -1.257422 -1.478875 8 1 0 -2.491112 1.193481 -1.573826 9 6 0 -0.669205 0.820043 1.341045 10 1 0 0.242403 1.272269 1.700242 11 1 0 -1.454455 1.125642 2.024856 12 6 0 -0.573769 -0.735414 1.345417 13 1 0 -1.240136 -1.122902 2.108718 14 1 0 0.416035 -1.068709 1.614372 15 6 0 1.774066 1.101579 -0.218547 16 6 0 0.734712 0.697313 -1.195970 17 6 0 0.708975 -0.674966 -1.241692 18 6 0 1.779312 -1.184588 -0.353538 19 8 0 2.324130 -0.074499 0.296502 20 1 0 0.459963 1.358618 -1.982479 21 1 0 0.373988 -1.272261 -2.055366 22 8 0 2.147442 2.180015 0.124676 23 8 0 2.139154 -2.296276 -0.121314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.723300 0.000000 3 C 2.383003 1.371918 0.000000 4 C 1.371743 2.383680 1.395371 0.000000 5 H 1.073807 3.786653 3.358173 2.124001 0.000000 6 H 3.787646 1.074032 2.121761 3.353563 4.843110 7 H 3.345273 2.119541 1.073078 2.137062 4.231106 8 H 2.125482 3.342683 2.140355 1.073070 2.451701 9 C 1.518240 2.556978 2.886097 2.495450 2.212245 10 H 2.155309 3.354509 3.837465 3.373850 2.478483 11 H 2.096745 3.205205 3.354862 2.897365 2.590947 12 C 2.559198 1.518695 2.505466 2.917309 3.522595 13 H 3.286893 2.101356 2.968279 3.496397 4.224789 14 H 3.287150 2.159456 3.366098 3.808077 4.146438 15 C 2.848931 3.726978 4.182873 3.792117 3.015276 16 C 2.247158 2.962758 3.073861 2.715362 2.624071 17 C 2.968962 2.253053 2.717974 3.022229 3.681086 18 C 3.834202 2.835258 3.791731 4.197674 4.525471 19 O 3.690372 3.592549 4.454705 4.478055 4.132919 20 H 2.480483 3.684346 3.416243 2.769349 2.540134 21 H 3.634002 2.512656 2.740229 3.291980 4.367782 22 O 3.304351 4.744480 5.095310 4.457460 3.099581 23 O 4.868039 3.307292 4.442284 5.108325 5.639212 6 7 8 9 10 6 H 0.000000 7 H 2.438739 0.000000 8 H 4.219696 2.452819 0.000000 9 C 3.527763 3.957120 3.457640 0.000000 10 H 4.235668 4.907700 4.265893 1.079148 0.000000 11 H 4.144171 4.367002 3.745634 1.085176 1.733841 12 C 2.210782 3.464202 3.989839 1.558389 2.196094 13 H 2.550081 3.808303 4.526776 2.165715 2.846334 14 H 2.513955 4.262555 4.871716 2.195413 2.348979 15 C 4.407932 5.050966 4.476268 2.912243 2.461073 16 C 3.681506 3.799147 3.285560 2.902153 2.993491 17 C 2.633996 3.280490 3.720479 3.287091 3.558707 18 C 2.949468 4.435721 5.037940 3.589623 3.551936 19 O 3.987488 5.284557 5.319066 3.294135 2.849185 20 H 4.435790 3.990229 2.983808 3.551182 3.690153 21 H 2.615668 2.941735 3.810586 4.123299 4.538341 22 O 5.504799 6.007107 5.037295 3.355976 2.633550 23 O 3.030972 4.954093 5.977254 4.442614 4.432859 11 12 13 14 15 11 H 0.000000 12 C 2.168127 0.000000 13 H 2.260291 1.084814 0.000000 14 H 2.912457 1.078487 1.729225 0.000000 15 C 3.931512 3.366431 4.410203 3.148649 0.000000 16 C 3.917862 3.197417 4.258424 3.334428 1.482917 17 C 4.311955 2.888290 3.901914 2.897922 2.310272 18 C 4.631541 2.936869 3.896611 2.396794 2.290155 19 O 4.324957 3.151959 4.133675 2.523105 1.396784 20 H 4.447248 4.065521 5.078009 4.339491 2.214587 21 H 5.073594 3.570962 4.468479 3.675619 3.311983 22 O 4.206668 4.170722 5.130436 3.971294 1.191737 23 O 5.406440 3.456522 4.215383 2.736543 3.418795 16 17 18 19 20 16 C 0.000000 17 C 1.373282 0.000000 18 C 2.311370 1.481268 0.000000 19 O 2.312880 2.309833 1.397023 0.000000 20 H 1.063677 2.178586 3.295759 3.274553 0.000000 21 H 2.178968 1.063504 2.208810 3.281611 2.633292 22 O 2.436866 3.476646 3.418298 2.267946 2.821770 23 O 3.476912 2.435017 1.191329 2.268276 4.431915 21 22 23 21 H 0.000000 22 O 4.451509 0.000000 23 O 2.811579 4.483053 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 1.475119 -1.297396 0.000087 2 6 0 1.269566 1.409249 0.219595 3 6 0 2.251050 0.879906 -0.579557 4 6 0 2.330449 -0.505760 -0.723379 5 1 0 1.419709 -2.351300 -0.198103 6 1 0 1.066020 2.463365 0.188710 7 1 0 2.767645 1.511706 -1.276304 8 1 0 2.907161 -0.924417 -1.525631 9 6 0 1.045720 -0.854463 1.387343 10 1 0 0.162893 -1.386084 1.707587 11 1 0 1.844547 -1.151941 2.058900 12 6 0 0.849926 0.688254 1.488651 13 1 0 1.484801 1.068366 2.281916 14 1 0 -0.161104 0.939671 1.767474 15 6 0 -1.363895 -1.192328 -0.212896 16 6 0 -0.346411 -0.661002 -1.151758 17 6 0 -0.409118 0.710232 -1.110685 18 6 0 -1.515996 1.092752 -0.203682 19 8 0 -1.992209 -0.089023 0.369296 20 1 0 -0.024308 -1.252029 -1.975376 21 1 0 -0.108070 1.378256 -1.881500 22 8 0 -1.669048 -2.312099 0.057717 23 8 0 -1.948461 2.162089 0.094239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2048191 0.8998287 0.6854053 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 824.2871141283 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997556 0.044832 0.001365 0.053571 Ang= 8.01 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) = -605.603084817 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001512821 -0.000697362 -0.002406132 2 6 0.001636680 0.000039827 0.000234623 3 6 0.001960151 0.000491793 -0.003794972 4 6 -0.003272092 0.000665184 0.004747529 5 1 -0.000069672 0.000007355 -0.000040535 6 1 -0.000092424 -0.000105668 0.000441600 7 1 -0.000451365 0.000028278 0.000067278 8 1 0.000134609 -0.000170743 -0.000091413 9 6 -0.000000433 -0.000131906 -0.000019356 10 1 0.000057076 0.000475758 0.000163907 11 1 0.000052661 -0.000385747 -0.000103264 12 6 0.000081913 -0.000090405 0.000446842 13 1 -0.000382725 0.000327577 -0.000330953 14 1 -0.000401935 0.000101107 0.000469351 15 6 0.004971539 0.000253571 -0.003903523 16 6 -0.002748810 0.001934814 0.001497198 17 6 0.001551674 -0.002461907 -0.000771291 18 6 -0.004273442 -0.001091160 0.004263393 19 8 -0.001785333 0.000511140 -0.000474044 20 1 0.000225541 0.000582052 0.000663929 21 1 0.000752822 0.000109222 -0.000283439 22 8 -0.001253196 -0.000925764 0.000832210 23 8 0.001793939 0.000532985 -0.001608939 ------------------------------------------------------------------- Cartesian Forces: Max 0.004971539 RMS 0.001615110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002103885 RMS 0.000518836 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 18 19 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07721 0.00200 0.00433 0.00556 0.00696 Eigenvalues --- 0.01073 0.01580 0.01716 0.01975 0.02322 Eigenvalues --- 0.02683 0.02806 0.03244 0.03366 0.04062 Eigenvalues --- 0.04196 0.04418 0.04898 0.05195 0.06837 Eigenvalues --- 0.06955 0.07259 0.07371 0.07568 0.08328 Eigenvalues --- 0.08799 0.09076 0.09600 0.10192 0.10556 Eigenvalues --- 0.11510 0.12796 0.13169 0.14202 0.15423 Eigenvalues --- 0.15813 0.19930 0.21403 0.23074 0.24977 Eigenvalues --- 0.25629 0.25758 0.27873 0.28417 0.29491 Eigenvalues --- 0.30121 0.30964 0.33948 0.35613 0.35753 Eigenvalues --- 0.35825 0.35844 0.35885 0.35933 0.36021 Eigenvalues --- 0.36083 0.37068 0.37071 0.47531 0.57872 Eigenvalues --- 0.58458 1.10347 1.110861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R20 R5 1 0.56317 0.55006 0.18609 -0.17399 -0.15263 R1 D67 D75 D3 D27 1 -0.14906 -0.13204 -0.12646 0.12048 -0.11686 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02502 -0.14906 -0.00191 -0.07721 2 R2 0.00083 -0.00016 0.00059 0.00200 3 R3 0.00123 0.00411 -0.00027 0.00433 4 R4 -0.43347 0.55006 -0.00032 0.00556 5 R5 0.02206 -0.15263 -0.00250 0.00696 6 R6 0.00080 0.00014 0.00007 0.01073 7 R7 0.00404 0.00152 -0.00010 0.01580 8 R8 -0.43634 0.56317 0.00090 0.01716 9 R9 -0.21606 0.18609 0.00152 0.01975 10 R10 -0.00025 0.00205 0.00041 0.02322 11 R11 -0.00025 0.00243 0.00014 0.02683 12 R12 0.00057 -0.00028 -0.00022 0.02806 13 R13 -0.00053 0.00131 -0.00229 0.03244 14 R14 -0.24356 -0.01096 0.00067 0.03366 15 R15 -0.00047 0.00062 -0.00109 0.04062 16 R16 0.00066 -0.00055 0.00249 0.04196 17 R17 0.00267 0.01035 0.00072 0.04418 18 R18 0.06322 -0.00480 0.00080 0.04898 19 R19 -0.00033 -0.00792 0.00017 0.05195 20 R20 0.01154 -0.17399 0.00042 0.06837 21 R21 0.00240 -0.00422 0.00033 0.06955 22 R22 0.00104 0.00990 -0.00046 0.07259 23 R23 0.00243 -0.00468 -0.00074 0.07371 24 R24 0.06194 -0.00483 0.00001 0.07568 25 R25 -0.00027 -0.00917 0.00037 0.08328 26 A1 0.05314 0.00323 -0.00003 0.08799 27 A2 -0.13759 0.03705 0.00009 0.09076 28 A3 0.00222 -0.04422 0.00044 0.09600 29 A4 0.05246 0.00667 0.00004 0.10192 30 A5 0.04782 -0.01327 0.00108 0.10556 31 A6 0.02570 -0.05505 -0.00035 0.11510 32 A7 0.05567 -0.00345 -0.00009 0.12796 33 A8 -0.13938 0.03715 0.00030 0.13169 34 A9 -0.00011 -0.04091 -0.00024 0.14202 35 A10 0.05215 0.01000 0.00001 0.15423 36 A11 0.04496 -0.01124 0.00030 0.15813 37 A12 0.03210 -0.05631 -0.00065 0.19930 38 A13 0.04552 0.01176 0.00001 0.21403 39 A14 -0.00648 0.00424 -0.00075 0.23074 40 A15 -0.03738 -0.01469 0.00038 0.24977 41 A16 0.04763 0.00627 0.00125 0.25629 42 A17 -0.00809 0.00904 -0.00101 0.25758 43 A18 -0.03948 -0.01383 0.00068 0.27873 44 A19 -0.00292 0.00852 0.00143 0.28417 45 A20 0.00212 -0.01244 -0.00020 0.29491 46 A21 0.04681 0.02209 -0.00008 0.30121 47 A22 0.00033 -0.00601 0.00032 0.30964 48 A23 -0.04024 -0.00062 0.00148 0.33948 49 A24 -0.00657 -0.01445 0.00041 0.35613 50 A25 0.05132 0.01184 -0.00020 0.35753 51 A26 -0.00178 -0.00868 0.00007 0.35825 52 A27 -0.00252 0.01432 -0.00032 0.35844 53 A28 -0.00674 -0.01158 0.00008 0.35885 54 A29 -0.04273 0.00127 -0.00046 0.35933 55 A30 0.00136 -0.00980 -0.00004 0.36021 56 A31 -0.06016 0.00761 0.00028 0.36083 57 A32 0.00615 0.01282 -0.00012 0.37068 58 A33 0.05469 -0.02089 0.00017 0.37071 59 A34 0.02937 -0.03814 0.00127 0.47531 60 A35 0.03327 -0.00776 -0.00033 0.57872 61 A36 0.03193 -0.07205 -0.00029 0.58458 62 A37 0.02855 0.01815 0.00049 1.10347 63 A38 -0.12739 0.01067 -0.00091 1.11086 64 A39 0.04598 0.02871 0.000001000.00000 65 A40 0.03290 -0.01190 0.000001000.00000 66 A41 0.02839 -0.02002 0.000001000.00000 67 A42 0.03356 -0.07177 0.000001000.00000 68 A43 0.03082 0.01615 0.000001000.00000 69 A44 0.04312 0.03454 0.000001000.00000 70 A45 -0.12740 0.00086 0.000001000.00000 71 A46 -0.06373 0.01017 0.000001000.00000 72 A47 0.00484 0.01083 0.000001000.00000 73 A48 0.05415 -0.01994 0.000001000.00000 74 A49 0.04488 -0.04428 0.000001000.00000 75 D1 0.00953 -0.00414 0.000001000.00000 76 D2 0.01399 -0.01026 0.000001000.00000 77 D3 -0.06188 0.12048 0.000001000.00000 78 D4 -0.05741 0.11437 0.000001000.00000 79 D5 -0.05823 0.03762 0.000001000.00000 80 D6 -0.05377 0.03150 0.000001000.00000 81 D7 0.02776 -0.08740 0.000001000.00000 82 D8 0.02787 -0.09722 0.000001000.00000 83 D9 0.04743 -0.11036 0.000001000.00000 84 D10 -0.03834 0.03122 0.000001000.00000 85 D11 -0.03822 0.02140 0.000001000.00000 86 D12 -0.01867 0.00826 0.000001000.00000 87 D13 0.04542 -0.01206 0.000001000.00000 88 D14 0.04554 -0.02189 0.000001000.00000 89 D15 0.06509 -0.03503 0.000001000.00000 90 D16 0.00282 -0.00892 0.000001000.00000 91 D17 0.05427 -0.00642 0.000001000.00000 92 D18 0.12483 -0.00636 0.000001000.00000 93 D19 -0.06024 -0.00066 0.000001000.00000 94 D20 -0.00879 0.00184 0.000001000.00000 95 D21 0.06176 0.00190 0.000001000.00000 96 D22 -0.13355 0.00941 0.000001000.00000 97 D23 -0.08209 0.01191 0.000001000.00000 98 D24 -0.01154 0.01196 0.000001000.00000 99 D25 -0.01408 0.00520 0.000001000.00000 100 D26 -0.01357 0.00797 0.000001000.00000 101 D27 0.06012 -0.11686 0.000001000.00000 102 D28 0.06063 -0.11409 0.000001000.00000 103 D29 0.04920 -0.03321 0.000001000.00000 104 D30 0.04971 -0.03043 0.000001000.00000 105 D31 -0.05838 0.10639 0.000001000.00000 106 D32 -0.03876 0.09344 0.000001000.00000 107 D33 -0.03945 0.08413 0.000001000.00000 108 D34 0.00996 -0.00770 0.000001000.00000 109 D35 0.02958 -0.02065 0.000001000.00000 110 D36 0.02890 -0.02996 0.000001000.00000 111 D37 -0.07226 0.03261 0.000001000.00000 112 D38 -0.05264 0.01966 0.000001000.00000 113 D39 -0.05332 0.01035 0.000001000.00000 114 D40 -0.06583 0.01467 0.000001000.00000 115 D41 -0.01408 0.02162 0.000001000.00000 116 D42 -0.13534 0.01013 0.000001000.00000 117 D43 -0.00115 0.00046 0.000001000.00000 118 D44 0.05059 0.00741 0.000001000.00000 119 D45 -0.07067 -0.00408 0.000001000.00000 120 D46 0.07152 -0.00547 0.000001000.00000 121 D47 0.12326 0.00148 0.000001000.00000 122 D48 0.00200 -0.01001 0.000001000.00000 123 D49 0.00546 -0.00293 0.000001000.00000 124 D50 0.00487 0.00599 0.000001000.00000 125 D51 -0.00005 -0.00878 0.000001000.00000 126 D52 -0.00064 0.00014 0.000001000.00000 127 D53 0.00509 -0.00029 0.000001000.00000 128 D54 -0.01904 0.01080 0.000001000.00000 129 D55 0.00802 0.02907 0.000001000.00000 130 D56 0.00434 -0.02838 0.000001000.00000 131 D57 -0.01979 -0.01729 0.000001000.00000 132 D58 0.00727 0.00098 0.000001000.00000 133 D59 0.03157 -0.01176 0.000001000.00000 134 D60 0.00743 -0.00067 0.000001000.00000 135 D61 0.03449 0.01760 0.000001000.00000 136 D62 -0.06130 0.04437 0.000001000.00000 137 D63 -0.11674 0.06314 0.000001000.00000 138 D64 -0.02866 -0.06020 0.000001000.00000 139 D65 0.04219 -0.02746 0.000001000.00000 140 D66 -0.01324 -0.00870 0.000001000.00000 141 D67 0.07484 -0.13204 0.000001000.00000 142 D68 0.19052 -0.08861 0.000001000.00000 143 D69 0.09845 -0.02474 0.000001000.00000 144 D70 0.00144 0.00105 0.000001000.00000 145 D71 -0.05586 0.02204 0.000001000.00000 146 D72 0.09621 -0.08766 0.000001000.00000 147 D73 0.06016 -0.03775 0.000001000.00000 148 D74 0.00287 -0.01676 0.000001000.00000 149 D75 0.15494 -0.12646 0.000001000.00000 150 D76 -0.09178 0.08950 0.000001000.00000 151 D77 -0.14908 0.11049 0.000001000.00000 152 D78 0.00299 0.00079 0.000001000.00000 153 D79 0.05311 -0.01738 0.000001000.00000 154 D80 -0.04255 0.00346 0.000001000.00000 155 D81 0.10730 -0.03411 0.000001000.00000 156 D82 0.01164 -0.01327 0.000001000.00000 157 D83 0.01911 0.07746 0.000001000.00000 158 D84 -0.07655 0.09829 0.000001000.00000 159 D85 -0.18651 0.08014 0.000001000.00000 160 D86 -0.09969 0.06044 0.000001000.00000 RFO step: Lambda0=4.739687270D-05 Lambda=-1.46604372D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02702005 RMS(Int)= 0.00073371 Iteration 2 RMS(Cart)= 0.00080881 RMS(Int)= 0.00032467 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00032467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59222 -0.00059 0.00000 -0.01010 -0.00994 2.58228 R2 2.02920 0.00000 0.00000 0.00049 0.00049 2.02969 R3 2.86906 0.00009 0.00000 -0.00410 -0.00419 2.86487 R4 4.24651 -0.00001 0.00000 0.03583 0.03587 4.28238 R5 2.59255 0.00118 0.00000 -0.00638 -0.00631 2.58624 R6 2.02963 0.00005 0.00000 0.00052 0.00052 2.03015 R7 2.86992 0.00026 0.00000 0.00289 0.00286 2.87278 R8 4.25765 -0.00090 0.00000 0.01477 0.01467 4.27233 R9 2.63687 -0.00005 0.00000 0.00756 0.00780 2.64467 R10 2.02782 0.00017 0.00000 0.00030 0.00030 2.02813 R11 2.02781 -0.00008 0.00000 -0.00038 -0.00038 2.02743 R12 2.03929 0.00030 0.00000 0.00073 0.00073 2.04003 R13 2.05069 -0.00021 0.00000 -0.00062 -0.00062 2.05007 R14 2.94493 -0.00024 0.00000 0.00253 0.00237 2.94730 R15 2.05000 -0.00011 0.00000 -0.00029 -0.00029 2.04971 R16 2.03805 -0.00028 0.00000 -0.00012 -0.00012 2.03792 R17 2.80231 -0.00034 0.00000 -0.00084 -0.00144 2.80087 R18 2.63954 -0.00077 0.00000 -0.00116 -0.00123 2.63831 R19 2.25206 -0.00099 0.00000 -0.00146 -0.00146 2.25060 R20 2.59513 0.00210 0.00000 -0.00126 -0.00163 2.59349 R21 2.01006 -0.00019 0.00000 -0.00079 -0.00079 2.00927 R22 2.79919 -0.00071 0.00000 -0.00255 -0.00213 2.79706 R23 2.00973 -0.00008 0.00000 -0.00046 -0.00046 2.00927 R24 2.63999 -0.00041 0.00000 -0.00082 -0.00026 2.63973 R25 2.25128 -0.00027 0.00000 -0.00073 -0.00073 2.25055 A1 2.09583 0.00010 0.00000 -0.00214 -0.00206 2.09377 A2 2.08276 -0.00037 0.00000 -0.00411 -0.00424 2.07853 A3 1.64252 0.00047 0.00000 0.01257 0.01244 1.65496 A4 2.02682 0.00002 0.00000 0.00035 0.00030 2.02712 A5 1.71279 0.00008 0.00000 0.00277 0.00279 1.71558 A6 1.72792 0.00005 0.00000 -0.00148 -0.00139 1.72653 A7 2.09153 0.00028 0.00000 0.00354 0.00374 2.09527 A8 2.09585 -0.00038 0.00000 0.00062 0.00047 2.09631 A9 1.64024 -0.00004 0.00000 -0.00549 -0.00568 1.63456 A10 2.02373 -0.00002 0.00000 -0.00382 -0.00388 2.01986 A11 1.71764 -0.00015 0.00000 0.00008 0.00016 1.71781 A12 1.71147 0.00049 0.00000 0.00487 0.00501 1.71648 A13 2.07591 -0.00008 0.00000 0.00272 0.00178 2.07769 A14 2.08916 0.00035 0.00000 0.00934 0.00910 2.09826 A15 2.08330 -0.00003 0.00000 0.00234 0.00199 2.08529 A16 2.07516 0.00025 0.00000 0.00100 -0.00019 2.07497 A17 2.09932 -0.00008 0.00000 -0.00533 -0.00610 2.09322 A18 2.08872 -0.00034 0.00000 -0.01004 -0.01068 2.07803 A19 1.93779 0.00005 0.00000 0.00673 0.00684 1.94462 A20 1.85176 -0.00027 0.00000 -0.00522 -0.00520 1.84656 A21 1.96464 0.00031 0.00000 -0.00263 -0.00295 1.96169 A22 1.85826 0.00004 0.00000 -0.00056 -0.00057 1.85769 A23 1.94508 0.00001 0.00000 0.00727 0.00731 1.95239 A24 1.90036 -0.00017 0.00000 -0.00652 -0.00644 1.89392 A25 1.96160 -0.00005 0.00000 0.00453 0.00429 1.96589 A26 1.85770 0.00006 0.00000 -0.00732 -0.00723 1.85048 A27 1.94378 0.00015 0.00000 0.00598 0.00600 1.94978 A28 1.89745 -0.00008 0.00000 -0.00674 -0.00671 1.89074 A29 1.94482 -0.00010 0.00000 0.00120 0.00126 1.94608 A30 1.85240 0.00003 0.00000 0.00132 0.00130 1.85370 A31 1.86452 -0.00018 0.00000 -0.00183 -0.00298 1.86154 A32 2.28646 0.00019 0.00000 0.00138 0.00185 2.28831 A33 2.13218 0.00000 0.00000 0.00059 0.00106 2.13325 A34 1.70135 0.00088 0.00000 0.00297 0.00332 1.70467 A35 1.88017 -0.00010 0.00000 0.00269 0.00251 1.88267 A36 1.56487 -0.00004 0.00000 0.00046 0.00041 1.56528 A37 1.88336 -0.00058 0.00000 -0.00152 -0.00199 1.88136 A38 2.09315 -0.00030 0.00000 -0.00999 -0.00971 2.08344 A39 2.20409 0.00055 0.00000 0.00810 0.00824 2.21233 A40 1.86861 -0.00021 0.00000 -0.00384 -0.00410 1.86451 A41 1.68616 -0.00056 0.00000 -0.01910 -0.01892 1.66724 A42 1.59295 0.00033 0.00000 -0.00019 -0.00007 1.59288 A43 1.88629 0.00024 0.00000 0.00420 0.00410 1.89039 A44 2.20507 -0.00012 0.00000 0.00235 0.00224 2.20731 A45 2.08646 0.00006 0.00000 0.00391 0.00387 2.09033 A46 1.86231 -0.00057 0.00000 -0.00375 -0.00487 1.85744 A47 2.28654 0.00076 0.00000 0.00607 0.00420 2.29074 A48 2.13293 -0.00010 0.00000 0.00289 0.00103 2.13396 A49 1.92186 0.00114 0.00000 0.00112 0.00113 1.92299 D1 2.98677 -0.00053 0.00000 -0.04405 -0.04401 2.94276 D2 0.05933 0.00039 0.00000 0.03311 0.03316 0.09249 D3 -0.58403 -0.00119 0.00000 -0.05941 -0.05930 -0.64333 D4 2.77171 -0.00027 0.00000 0.01775 0.01788 2.78959 D5 1.20892 -0.00093 0.00000 -0.05451 -0.05444 1.15448 D6 -1.71853 -0.00001 0.00000 0.02265 0.02274 -1.69579 D7 2.83235 0.00069 0.00000 0.00916 0.00909 2.84144 D8 -1.43878 0.00060 0.00000 0.00894 0.00890 -1.42988 D9 0.63803 0.00039 0.00000 -0.00379 -0.00381 0.63422 D10 -0.72195 0.00007 0.00000 -0.00615 -0.00614 -0.72808 D11 1.29011 -0.00001 0.00000 -0.00637 -0.00633 1.28378 D12 -2.91627 -0.00022 0.00000 -0.01910 -0.01903 -2.93530 D13 1.08844 0.00020 0.00000 -0.00367 -0.00360 1.08484 D14 3.10049 0.00012 0.00000 -0.00389 -0.00379 3.09670 D15 -1.10589 -0.00009 0.00000 -0.01662 -0.01650 -1.12238 D16 -2.89567 0.00028 0.00000 -0.01854 -0.01808 -2.91375 D17 -0.94848 -0.00002 0.00000 -0.01828 -0.01825 -0.96673 D18 1.29031 0.00053 0.00000 -0.00871 -0.00856 1.28175 D19 1.27232 0.00007 0.00000 -0.01946 -0.01916 1.25315 D20 -3.06369 -0.00023 0.00000 -0.01921 -0.01933 -3.08301 D21 -0.82489 0.00032 0.00000 -0.00964 -0.00964 -0.83453 D22 -0.79124 0.00002 0.00000 -0.02017 -0.01985 -0.81109 D23 1.15594 -0.00029 0.00000 -0.01992 -0.02001 1.13593 D24 -2.88845 0.00026 0.00000 -0.01035 -0.01032 -2.89877 D25 -2.92690 -0.00089 0.00000 -0.05188 -0.05185 -2.97875 D26 -0.06740 0.00006 0.00000 0.00543 0.00559 -0.06181 D27 0.62936 -0.00056 0.00000 -0.05189 -0.05186 0.57750 D28 -2.79432 0.00039 0.00000 0.00542 0.00558 -2.78874 D29 -1.14558 -0.00103 0.00000 -0.05439 -0.05437 -1.19995 D30 1.71393 -0.00008 0.00000 0.00292 0.00307 1.71700 D31 -0.50378 -0.00025 0.00000 -0.01025 -0.01013 -0.51391 D32 1.57154 -0.00034 0.00000 -0.02055 -0.02047 1.55107 D33 -2.70013 -0.00020 0.00000 -0.02011 -0.02002 -2.72015 D34 3.03701 -0.00001 0.00000 -0.01190 -0.01184 3.02517 D35 -1.17085 -0.00009 0.00000 -0.02220 -0.02218 -1.19303 D36 0.84066 0.00005 0.00000 -0.02177 -0.02173 0.81893 D37 1.23077 -0.00010 0.00000 -0.01360 -0.01366 1.21711 D38 -2.97709 -0.00019 0.00000 -0.02390 -0.02400 -3.00109 D39 -0.96558 -0.00004 0.00000 -0.02347 -0.02355 -0.98913 D40 1.07259 -0.00023 0.00000 -0.02013 -0.02044 1.05215 D41 3.01413 -0.00023 0.00000 -0.02370 -0.02396 2.99018 D42 -1.17569 -0.00018 0.00000 -0.02154 -0.02171 -1.19740 D43 -3.09945 0.00003 0.00000 -0.01766 -0.01779 -3.11724 D44 -1.15791 0.00003 0.00000 -0.02124 -0.02131 -1.17921 D45 0.93545 0.00008 0.00000 -0.01907 -0.01906 0.91640 D46 -1.04194 0.00009 0.00000 -0.02043 -0.02056 -1.06250 D47 0.89960 0.00009 0.00000 -0.02401 -0.02408 0.87553 D48 2.99297 0.00015 0.00000 -0.02184 -0.02183 2.97114 D49 -0.06615 0.00131 0.00000 0.08425 0.08428 0.01813 D50 2.86262 0.00042 0.00000 0.00815 0.00834 2.87096 D51 -2.92662 0.00030 0.00000 0.02599 0.02611 -2.90051 D52 0.00216 -0.00058 0.00000 -0.05011 -0.04983 -0.04768 D53 -0.10224 0.00040 0.00000 0.03338 0.03341 -0.06883 D54 -2.15411 0.00041 0.00000 0.04405 0.04408 -2.11003 D55 2.09355 0.00048 0.00000 0.04585 0.04585 2.13940 D56 -2.29260 0.00008 0.00000 0.02071 0.02074 -2.27186 D57 1.93871 0.00009 0.00000 0.03137 0.03141 1.97012 D58 -0.09681 0.00016 0.00000 0.03317 0.03319 -0.06363 D59 1.94598 0.00014 0.00000 0.02115 0.02116 1.96713 D60 -0.10590 0.00015 0.00000 0.03181 0.03182 -0.07407 D61 -2.14142 0.00022 0.00000 0.03361 0.03360 -2.10782 D62 1.93380 -0.00121 0.00000 -0.06890 -0.06900 1.86480 D63 -0.01078 -0.00129 0.00000 -0.07260 -0.07250 -0.08328 D64 -2.70984 -0.00078 0.00000 -0.06834 -0.06827 -2.77811 D65 -1.21541 0.00048 0.00000 -0.04638 -0.04647 -1.26188 D66 3.12319 0.00039 0.00000 -0.05008 -0.04998 3.07322 D67 0.42413 0.00090 0.00000 -0.04582 -0.04574 0.37839 D68 0.07575 0.00070 0.00000 0.06280 0.06288 0.13863 D69 -3.05904 -0.00080 0.00000 0.04272 0.04281 -3.01623 D70 -0.07455 0.00004 0.00000 0.02866 0.02867 -0.04588 D71 -1.87418 0.00066 0.00000 0.05001 0.04996 -1.82422 D72 1.75366 0.00025 0.00000 0.02638 0.02627 1.77993 D73 1.74575 0.00076 0.00000 0.03251 0.03264 1.77839 D74 -0.05388 0.00137 0.00000 0.05386 0.05393 0.00005 D75 -2.70923 0.00097 0.00000 0.03023 0.03023 -2.67899 D76 -1.87429 -0.00010 0.00000 0.02178 0.02185 -1.85243 D77 2.60927 0.00052 0.00000 0.04313 0.04314 2.65241 D78 -0.04608 0.00011 0.00000 0.01950 0.01945 -0.02663 D79 -1.82709 -0.00064 0.00000 -0.00599 -0.00586 -1.83294 D80 1.25725 0.00109 0.00000 0.10061 0.10079 1.35804 D81 0.09973 -0.00103 0.00000 -0.01658 -0.01668 0.08305 D82 -3.09911 0.00070 0.00000 0.09002 0.08996 -3.00915 D83 2.79386 -0.00071 0.00000 0.00464 0.00460 2.79847 D84 -0.40498 0.00102 0.00000 0.11124 0.11125 -0.29373 D85 -0.10777 0.00012 0.00000 -0.03050 -0.03050 -0.13827 D86 3.08488 -0.00146 0.00000 -0.12571 -0.12547 2.95941 Item Value Threshold Converged? Maximum Force 0.002104 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.162777 0.001800 NO RMS Displacement 0.027129 0.001200 NO Predicted change in Energy=-8.120583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.057657 1.373761 -0.002955 2 6 0 -1.029265 -1.350099 0.020205 3 6 0 -1.949461 -0.701771 -0.758204 4 6 0 -1.971193 0.697554 -0.761552 5 1 0 -0.934885 2.433324 -0.128961 6 1 0 -0.895977 -2.411775 -0.075774 7 1 0 -2.500052 -1.240311 -1.505643 8 1 0 -2.503715 1.208649 -1.540176 9 6 0 -0.659998 0.811092 1.347452 10 1 0 0.257719 1.253715 1.704209 11 1 0 -1.438300 1.120241 2.037069 12 6 0 -0.590780 -0.747013 1.344989 13 1 0 -1.286241 -1.120564 2.088816 14 1 0 0.384464 -1.099823 1.640660 15 6 0 1.787870 1.113743 -0.256306 16 6 0 0.734788 0.691111 -1.209818 17 6 0 0.723539 -0.680902 -1.241203 18 6 0 1.764544 -1.175851 -0.312682 19 8 0 2.290317 -0.050892 0.327096 20 1 0 0.448549 1.347900 -1.995445 21 1 0 0.404523 -1.291952 -2.050753 22 8 0 2.188796 2.195742 0.038538 23 8 0 2.181630 -2.273469 -0.113646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.724107 0.000000 3 C 2.381922 1.368580 0.000000 4 C 1.366482 2.385635 1.399498 0.000000 5 H 1.074068 3.787538 3.354718 2.118254 0.000000 6 H 3.789688 1.074307 2.121239 3.360701 4.845547 7 H 3.342447 2.122140 1.073238 2.142122 4.223813 8 H 2.116930 3.340057 2.137378 1.072871 2.439791 9 C 1.516024 2.562945 2.895731 2.485965 2.210655 10 H 2.158480 3.357386 3.841751 3.370066 2.484813 11 H 2.090660 3.215218 3.375584 2.880090 2.582498 12 C 2.555898 1.520209 2.504293 2.903417 3.522142 13 H 3.263345 2.097111 2.953095 3.449538 4.203820 14 H 3.301485 2.164980 3.370489 3.814486 4.165977 15 C 2.868591 3.752762 4.185168 3.815631 3.028350 16 C 2.266140 2.965025 3.057657 2.742866 2.644119 17 C 2.987903 2.260818 2.716368 3.064602 3.699440 18 C 3.815923 2.818962 3.770554 4.203196 4.510744 19 O 3.653423 3.577953 4.424617 4.461591 4.096492 20 H 2.497867 3.677768 3.388564 2.792954 2.564331 21 H 3.665716 2.519523 2.749588 3.356218 4.400566 22 O 3.349154 4.788449 5.114250 4.493353 3.137178 23 O 4.879295 3.343707 4.466721 5.147105 5.645068 6 7 8 9 10 6 H 0.000000 7 H 2.447429 0.000000 8 H 4.223360 2.449207 0.000000 9 C 3.531024 3.966637 3.449020 0.000000 10 H 4.234994 4.912089 4.260702 1.079535 0.000000 11 H 4.151308 4.387520 3.733578 1.084849 1.733520 12 C 2.209784 3.466233 3.975942 1.559644 2.202703 13 H 2.550487 3.795762 4.480743 2.161735 2.858135 14 H 2.511353 4.270760 4.877329 2.197378 2.357805 15 C 4.434513 5.048632 4.480516 2.942056 2.490898 16 C 3.684203 3.779165 3.296192 2.915382 3.005939 17 C 2.641398 3.282439 3.751660 3.292622 3.554601 18 C 2.943129 4.428779 5.040894 3.547167 3.498737 19 O 3.986044 5.265101 5.296781 3.238597 2.780269 20 H 4.430355 3.953857 2.990404 3.562584 3.705770 21 H 2.616457 2.955734 3.869308 4.135674 4.538911 22 O 5.546000 6.014670 5.048401 3.427265 2.718628 23 O 3.080946 4.992315 6.009375 4.441190 4.409881 11 12 13 14 15 11 H 0.000000 12 C 2.164233 0.000000 13 H 2.246555 1.084659 0.000000 14 H 2.899706 1.078423 1.729893 0.000000 15 C 3.958255 3.418265 4.465634 3.235413 0.000000 16 C 3.930488 3.217510 4.271734 3.384581 1.482155 17 C 4.320270 2.901758 3.914275 2.931825 2.307288 18 C 4.588200 2.911928 3.882981 2.392895 2.290407 19 O 4.265929 3.133913 4.127909 2.541256 1.396133 20 H 4.457936 4.077667 5.077795 4.383687 2.207536 21 H 5.091656 3.580314 4.474828 3.696463 3.304703 22 O 4.278628 4.253548 5.222779 4.084502 1.190965 23 O 5.408025 3.484815 4.266867 2.772154 3.413005 16 17 18 19 20 16 C 0.000000 17 C 1.372418 0.000000 18 C 2.313178 1.480141 0.000000 19 O 2.309186 2.304619 1.396884 0.000000 20 H 1.063257 2.181866 3.306487 3.277641 0.000000 21 H 2.179171 1.063261 2.209983 3.278812 2.640799 22 O 2.436483 3.472723 3.416282 2.267364 2.807915 23 O 3.476158 2.435915 1.190941 2.268461 4.433853 21 22 23 21 H 0.000000 22 O 4.439908 0.000000 23 O 2.806041 4.471807 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 1.460125 -1.314447 0.035110 2 6 0 1.300758 1.401582 0.171293 3 6 0 2.250601 0.831143 -0.632079 4 6 0 2.339616 -0.564170 -0.693488 5 1 0 1.388385 -2.372538 -0.134947 6 1 0 1.116498 2.458690 0.119288 7 1 0 2.774196 1.426115 -1.355749 8 1 0 2.895633 -1.016286 -1.491917 9 6 0 1.036682 -0.828125 1.407158 10 1 0 0.141534 -1.328799 1.743954 11 1 0 1.829372 -1.127867 2.084428 12 6 0 0.892594 0.723606 1.469286 13 1 0 1.569734 1.098949 2.228947 14 1 0 -0.098312 1.016527 1.777991 15 6 0 -1.394768 -1.181260 -0.211187 16 6 0 -0.363814 -0.669240 -1.144865 17 6 0 -0.418594 0.701845 -1.119248 18 6 0 -1.481637 1.107171 -0.172429 19 8 0 -1.952301 -0.067369 0.419361 20 1 0 -0.046791 -1.278308 -1.956683 21 1 0 -0.129832 1.360625 -1.902286 22 8 0 -1.743006 -2.292597 0.037924 23 8 0 -1.950916 2.174249 0.071423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2045871 0.8934456 0.6826391 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 823.4355091354 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.007703 -0.002994 0.007015 Ang= 1.24 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) = -605.602997831 A.U. after 14 cycles NFock= 14 Conv=0.82D-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 -0.000743591 0.002687187 0.002357695 2 6 0.000153513 -0.000847927 0.000258532 3 6 -0.003171976 0.000322859 0.003475375 4 6 0.002685322 -0.002175735 -0.006376677 5 1 0.000128694 -0.000034586 0.000098051 6 1 0.000275069 0.000187156 -0.000511863 7 1 0.000626247 0.000030211 -0.000160754 8 1 -0.001326224 0.000223736 0.000454888 9 6 0.001026605 -0.000795457 0.000085466 10 1 0.000584465 -0.000490911 -0.000382271 11 1 0.000364821 0.000047222 0.000319371 12 6 -0.001004017 0.000388034 0.000610994 13 1 -0.000003825 -0.000149762 -0.000007366 14 1 -0.000212882 -0.000052080 0.000070150 15 6 -0.001665820 -0.000455957 0.001430940 16 6 0.002252655 -0.000127977 -0.000354992 17 6 -0.003168133 0.000357825 0.000608498 18 6 0.007282591 0.002449628 -0.006328987 19 8 -0.000154654 -0.000631322 0.001151556 20 1 -0.000488135 -0.000453338 -0.000343986 21 1 0.000126250 -0.000267488 0.000159557 22 8 -0.000234282 0.000154639 0.000460211 23 8 -0.003332692 -0.000365957 0.002925614 ------------------------------------------------------------------- Cartesian Forces: Max 0.007282591 RMS 0.001859113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002851062 RMS 0.000583865 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 18 19 21 22 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 --- -0.07656 -0.00096 0.00454 0.00549 0.00813 Eigenvalues --- 0.01077 0.01562 0.01888 0.02258 0.02305 Eigenvalues --- 0.02673 0.02809 0.03332 0.03984 0.04046 Eigenvalues --- 0.04370 0.04466 0.04911 0.05206 0.06812 Eigenvalues --- 0.06995 0.07248 0.07367 0.07570 0.08355 Eigenvalues --- 0.08812 0.09094 0.09637 0.10198 0.10706 Eigenvalues --- 0.11516 0.12799 0.13098 0.14159 0.15395 Eigenvalues --- 0.15785 0.19929 0.21408 0.23086 0.24985 Eigenvalues --- 0.25651 0.25811 0.27882 0.28486 0.29474 Eigenvalues --- 0.30121 0.31039 0.33915 0.35614 0.35752 Eigenvalues --- 0.35825 0.35844 0.35885 0.35932 0.36021 Eigenvalues --- 0.36083 0.37068 0.37074 0.47594 0.57885 Eigenvalues --- 0.58422 1.10348 1.110871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R20 R5 1 0.56457 0.55190 0.18559 -0.17491 -0.15248 R1 D67 D3 D75 D9 1 -0.14609 -0.14440 0.12585 -0.12580 -0.11446 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02504 -0.14609 0.00068 -0.07656 2 R2 0.00081 -0.00011 0.00039 -0.00096 3 R3 0.00136 0.00490 0.00020 0.00454 4 R4 -0.43792 0.55190 0.00007 0.00549 5 R5 0.02459 -0.15248 -0.00104 0.00813 6 R6 0.00078 0.00011 0.00033 0.01077 7 R7 0.00376 0.00156 -0.00024 0.01562 8 R8 -0.43842 0.56457 0.00046 0.01888 9 R9 -0.21585 0.18559 -0.00148 0.02258 10 R10 -0.00028 0.00188 -0.00009 0.02305 11 R11 -0.00023 0.00272 0.00025 0.02673 12 R12 0.00053 0.00014 0.00027 0.02809 13 R13 -0.00049 0.00128 0.00030 0.03332 14 R14 -0.24397 -0.01086 0.00088 0.03984 15 R15 -0.00046 0.00071 0.00195 0.04046 16 R16 0.00068 -0.00023 -0.00344 0.04370 17 R17 0.00241 0.01086 -0.00295 0.04466 18 R18 0.06378 -0.00537 -0.00093 0.04911 19 R19 -0.00022 -0.00815 -0.00088 0.05206 20 R20 0.01128 -0.17491 -0.00004 0.06812 21 R21 0.00251 -0.00406 -0.00108 0.06995 22 R22 0.00119 0.01016 0.00015 0.07248 23 R23 0.00251 -0.00455 -0.00022 0.07367 24 R24 0.06261 -0.00533 -0.00056 0.07570 25 R25 -0.00022 -0.00945 -0.00050 0.08355 26 A1 0.05312 0.00298 -0.00037 0.08812 27 A2 -0.13743 0.03883 -0.00015 0.09094 28 A3 -0.00008 -0.04301 -0.00045 0.09637 29 A4 0.05139 0.00680 0.00049 0.10198 30 A5 0.04759 -0.01138 -0.00208 0.10706 31 A6 0.02789 -0.05812 -0.00009 0.11516 32 A7 0.05533 -0.00387 -0.00081 0.12799 33 A8 -0.13980 0.03654 -0.00009 0.13098 34 A9 0.00217 -0.04055 -0.00071 0.14159 35 A10 0.05235 0.00977 -0.00003 0.15395 36 A11 0.04500 -0.00856 -0.00005 0.15785 37 A12 0.03135 -0.05646 -0.00016 0.19929 38 A13 0.04580 0.01099 -0.00015 0.21408 39 A14 -0.00687 0.00490 -0.00009 0.23086 40 A15 -0.03840 -0.01475 -0.00041 0.24985 41 A16 0.04648 0.00720 -0.00041 0.25651 42 A17 -0.00775 0.01037 0.00133 0.25811 43 A18 -0.03693 -0.01290 -0.00013 0.27882 44 A19 -0.00412 0.00879 -0.00200 0.28486 45 A20 0.00342 -0.01240 0.00009 0.29474 46 A21 0.04701 0.02189 -0.00120 0.30121 47 A22 0.00030 -0.00662 -0.00224 0.31039 48 A23 -0.04076 -0.00068 -0.00104 0.33915 49 A24 -0.00593 -0.01420 0.00023 0.35614 50 A25 0.05077 0.01247 -0.00002 0.35752 51 A26 -0.00135 -0.00936 0.00007 0.35825 52 A27 -0.00246 0.01417 -0.00005 0.35844 53 A28 -0.00559 -0.01102 -0.00008 0.35885 54 A29 -0.04330 0.00073 0.00020 0.35932 55 A30 0.00111 -0.00997 0.00006 0.36021 56 A31 -0.06314 0.00935 -0.00020 0.36083 57 A32 0.00650 0.01281 0.00007 0.37068 58 A33 0.05537 -0.02122 0.00052 0.37074 59 A34 0.02990 -0.04252 0.00096 0.47594 60 A35 0.03217 -0.00750 -0.00019 0.57885 61 A36 0.03242 -0.07014 0.00030 0.58422 62 A37 0.02754 0.01910 -0.00038 1.10348 63 A38 -0.12599 0.01129 -0.00014 1.11087 64 A39 0.04481 0.02881 0.000001000.00000 65 A40 0.03341 -0.01120 0.000001000.00000 66 A41 0.03085 -0.02144 0.000001000.00000 67 A42 0.03231 -0.06961 0.000001000.00000 68 A43 0.02948 0.01567 0.000001000.00000 69 A44 0.04434 0.03432 0.000001000.00000 70 A45 -0.12561 -0.00180 0.000001000.00000 71 A46 -0.06329 0.01111 0.000001000.00000 72 A47 0.00979 0.00946 0.000001000.00000 73 A48 0.05783 -0.02114 0.000001000.00000 74 A49 0.04005 -0.04443 0.000001000.00000 75 D1 0.01280 0.00220 0.000001000.00000 76 D2 0.01199 -0.01355 0.000001000.00000 77 D3 -0.05725 0.12585 0.000001000.00000 78 D4 -0.05805 0.11010 0.000001000.00000 79 D5 -0.05438 0.04112 0.000001000.00000 80 D6 -0.05519 0.02537 0.000001000.00000 81 D7 0.02636 -0.09097 0.000001000.00000 82 D8 0.02661 -0.10146 0.000001000.00000 83 D9 0.04707 -0.11446 0.000001000.00000 84 D10 -0.03825 0.02670 0.000001000.00000 85 D11 -0.03801 0.01621 0.000001000.00000 86 D12 -0.01755 0.00322 0.000001000.00000 87 D13 0.04617 -0.01610 0.000001000.00000 88 D14 0.04641 -0.02659 0.000001000.00000 89 D15 0.06688 -0.03958 0.000001000.00000 90 D16 0.00547 -0.01170 0.000001000.00000 91 D17 0.05608 -0.01001 0.000001000.00000 92 D18 0.12589 -0.00949 0.000001000.00000 93 D19 -0.05802 -0.00310 0.000001000.00000 94 D20 -0.00741 -0.00141 0.000001000.00000 95 D21 0.06240 -0.00089 0.000001000.00000 96 D22 -0.13079 0.00726 0.000001000.00000 97 D23 -0.08018 0.00895 0.000001000.00000 98 D24 -0.01037 0.00947 0.000001000.00000 99 D25 -0.01132 0.00706 0.000001000.00000 100 D26 -0.01354 0.01087 0.000001000.00000 101 D27 0.06494 -0.11207 0.000001000.00000 102 D28 0.06271 -0.10826 0.000001000.00000 103 D29 0.05303 -0.02821 0.000001000.00000 104 D30 0.05080 -0.02440 0.000001000.00000 105 D31 -0.05897 0.10253 0.000001000.00000 106 D32 -0.03864 0.09011 0.000001000.00000 107 D33 -0.03934 0.08004 0.000001000.00000 108 D34 0.01091 -0.00818 0.000001000.00000 109 D35 0.03124 -0.02059 0.000001000.00000 110 D36 0.03055 -0.03067 0.000001000.00000 111 D37 -0.07113 0.02898 0.000001000.00000 112 D38 -0.05080 0.01656 0.000001000.00000 113 D39 -0.05149 0.00649 0.000001000.00000 114 D40 -0.06354 0.01043 0.000001000.00000 115 D41 -0.01357 0.01695 0.000001000.00000 116 D42 -0.13365 0.00471 0.000001000.00000 117 D43 0.00095 -0.00351 0.000001000.00000 118 D44 0.05092 0.00301 0.000001000.00000 119 D45 -0.06915 -0.00923 0.000001000.00000 120 D46 0.07401 -0.00924 0.000001000.00000 121 D47 0.12398 -0.00272 0.000001000.00000 122 D48 0.00391 -0.01495 0.000001000.00000 123 D49 0.00090 -0.00544 0.000001000.00000 124 D50 0.00647 0.01407 0.000001000.00000 125 D51 -0.00091 -0.01175 0.000001000.00000 126 D52 0.00467 0.00776 0.000001000.00000 127 D53 0.00175 0.00611 0.000001000.00000 128 D54 -0.02267 0.01736 0.000001000.00000 129 D55 0.00391 0.03573 0.000001000.00000 130 D56 0.00252 -0.02267 0.000001000.00000 131 D57 -0.02190 -0.01141 0.000001000.00000 132 D58 0.00468 0.00696 0.000001000.00000 133 D59 0.02956 -0.00533 0.000001000.00000 134 D60 0.00514 0.00592 0.000001000.00000 135 D61 0.03172 0.02430 0.000001000.00000 136 D62 -0.05426 0.03354 0.000001000.00000 137 D63 -0.10857 0.05343 0.000001000.00000 138 D64 -0.02143 -0.07029 0.000001000.00000 139 D65 0.04568 -0.04057 0.000001000.00000 140 D66 -0.00863 -0.02068 0.000001000.00000 141 D67 0.07851 -0.14440 0.000001000.00000 142 D68 0.18426 -0.07553 0.000001000.00000 143 D69 0.09486 -0.00920 0.000001000.00000 144 D70 0.00058 0.00292 0.000001000.00000 145 D71 -0.05855 0.02549 0.000001000.00000 146 D72 0.09450 -0.08260 0.000001000.00000 147 D73 0.05917 -0.04028 0.000001000.00000 148 D74 0.00005 -0.01771 0.000001000.00000 149 D75 0.15309 -0.12580 0.000001000.00000 150 D76 -0.09325 0.08914 0.000001000.00000 151 D77 -0.15237 0.11171 0.000001000.00000 152 D78 0.00068 0.00362 0.000001000.00000 153 D79 0.05394 -0.00725 0.000001000.00000 154 D80 -0.04991 0.00670 0.000001000.00000 155 D81 0.10836 -0.02412 0.000001000.00000 156 D82 0.00451 -0.01016 0.000001000.00000 157 D83 0.01651 0.08628 0.000001000.00000 158 D84 -0.08734 0.10024 0.000001000.00000 159 D85 -0.18377 0.06465 0.000001000.00000 160 D86 -0.09268 0.05320 0.000001000.00000 RFO step: Lambda0=6.077327921D-06 Lambda=-1.35392112D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08687070 RMS(Int)= 0.00301488 Iteration 2 RMS(Cart)= 0.00389071 RMS(Int)= 0.00072999 Iteration 3 RMS(Cart)= 0.00000733 RMS(Int)= 0.00072997 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58228 0.00285 0.00000 0.00429 0.00441 2.58669 R2 2.02969 -0.00003 0.00000 0.00043 0.00043 2.03013 R3 2.86487 0.00096 0.00000 0.00476 0.00482 2.86969 R4 4.28238 -0.00031 0.00000 -0.03559 -0.03580 4.24658 R5 2.58624 0.00031 0.00000 0.00485 0.00547 2.59171 R6 2.03015 -0.00011 0.00000 -0.00027 -0.00027 2.02987 R7 2.87278 0.00005 0.00000 -0.00612 -0.00628 2.86650 R8 4.27233 0.00121 0.00000 -0.02168 -0.02183 4.25050 R9 2.64467 -0.00023 0.00000 -0.00523 -0.00447 2.64020 R10 2.02813 -0.00022 0.00000 0.00023 0.00023 2.02836 R11 2.02743 0.00043 0.00000 -0.00012 -0.00012 2.02732 R12 2.04003 0.00017 0.00000 -0.00320 -0.00320 2.03683 R13 2.05007 -0.00005 0.00000 -0.00019 -0.00019 2.04987 R14 2.94730 -0.00046 0.00000 -0.00070 -0.00082 2.94648 R15 2.04971 0.00005 0.00000 -0.00006 -0.00006 2.04965 R16 2.03792 -0.00016 0.00000 0.00175 0.00175 2.03968 R17 2.80087 0.00028 0.00000 -0.00460 -0.00453 2.79634 R18 2.63831 0.00001 0.00000 0.00298 0.00292 2.64123 R19 2.25060 0.00018 0.00000 0.00159 0.00159 2.25219 R20 2.59349 -0.00056 0.00000 0.01208 0.01151 2.60501 R21 2.00927 0.00011 0.00000 -0.00065 -0.00065 2.00861 R22 2.79706 0.00040 0.00000 0.00238 0.00238 2.79944 R23 2.00927 -0.00001 0.00000 -0.00056 -0.00056 2.00871 R24 2.63973 -0.00038 0.00000 0.00098 0.00088 2.64061 R25 2.25055 -0.00034 0.00000 0.00187 0.00187 2.25242 A1 2.09377 0.00016 0.00000 -0.00004 0.00010 2.09387 A2 2.07853 0.00003 0.00000 0.01770 0.01710 2.09562 A3 1.65496 -0.00009 0.00000 -0.02684 -0.02739 1.62757 A4 2.02712 0.00007 0.00000 -0.00529 -0.00519 2.02193 A5 1.71558 -0.00008 0.00000 -0.00411 -0.00330 1.71228 A6 1.72653 -0.00042 0.00000 0.00299 0.00263 1.72916 A7 2.09527 -0.00018 0.00000 -0.00088 -0.00072 2.09455 A8 2.09631 0.00023 0.00000 -0.01213 -0.01262 2.08369 A9 1.63456 0.00014 0.00000 0.01700 0.01673 1.65130 A10 2.01986 -0.00004 0.00000 0.00769 0.00803 2.02789 A11 1.71781 0.00013 0.00000 -0.00771 -0.00688 1.71092 A12 1.71648 -0.00033 0.00000 0.00318 0.00248 1.71896 A13 2.07769 0.00040 0.00000 -0.00148 -0.00212 2.07557 A14 2.09826 -0.00041 0.00000 -0.00492 -0.00495 2.09331 A15 2.08529 -0.00016 0.00000 -0.00187 -0.00206 2.08323 A16 2.07497 -0.00066 0.00000 0.00232 0.00131 2.07628 A17 2.09322 0.00063 0.00000 -0.00393 -0.00364 2.08958 A18 2.07803 0.00033 0.00000 0.00835 0.00867 2.08670 A19 1.94462 -0.00003 0.00000 -0.00326 -0.00255 1.94208 A20 1.84656 0.00020 0.00000 0.00570 0.00618 1.85274 A21 1.96169 0.00016 0.00000 0.00606 0.00403 1.96572 A22 1.85769 0.00011 0.00000 -0.00422 -0.00450 1.85319 A23 1.95239 -0.00014 0.00000 -0.00928 -0.00897 1.94342 A24 1.89392 -0.00029 0.00000 0.00564 0.00647 1.90039 A25 1.96589 0.00014 0.00000 -0.00118 -0.00350 1.96239 A26 1.85048 -0.00002 0.00000 0.00246 0.00313 1.85361 A27 1.94978 -0.00012 0.00000 -0.01456 -0.01379 1.93599 A28 1.89074 0.00023 0.00000 0.00652 0.00738 1.89812 A29 1.94608 -0.00017 0.00000 0.00294 0.00334 1.94942 A30 1.85370 -0.00004 0.00000 0.00498 0.00461 1.85831 A31 1.86154 0.00027 0.00000 -0.00311 -0.00383 1.85770 A32 2.28831 -0.00005 0.00000 0.00023 0.00056 2.28887 A33 2.13325 -0.00022 0.00000 0.00303 0.00336 2.13661 A34 1.70467 -0.00095 0.00000 -0.02825 -0.02710 1.67758 A35 1.88267 0.00021 0.00000 -0.01340 -0.01622 1.86645 A36 1.56528 -0.00015 0.00000 0.02472 0.02611 1.59139 A37 1.88136 0.00023 0.00000 0.00760 0.00755 1.88891 A38 2.08344 0.00049 0.00000 0.00710 0.00710 2.09055 A39 2.21233 -0.00030 0.00000 -0.00833 -0.00821 2.20412 A40 1.86451 0.00003 0.00000 0.01906 0.01607 1.88057 A41 1.66724 0.00033 0.00000 0.04145 0.04301 1.71025 A42 1.59288 -0.00004 0.00000 -0.04269 -0.04167 1.55122 A43 1.89039 -0.00062 0.00000 -0.00550 -0.00617 1.88423 A44 2.20731 0.00045 0.00000 -0.00216 -0.00171 2.20560 A45 2.09033 0.00003 0.00000 0.00312 0.00339 2.09372 A46 1.85744 0.00076 0.00000 0.00358 0.00254 1.85998 A47 2.29074 -0.00062 0.00000 -0.00239 -0.00230 2.28844 A48 2.13396 -0.00001 0.00000 0.00069 0.00079 2.13475 A49 1.92299 -0.00071 0.00000 0.00913 0.00807 1.93106 D1 2.94276 0.00060 0.00000 0.01755 0.01728 2.96004 D2 0.09249 -0.00061 0.00000 -0.00977 -0.00965 0.08284 D3 -0.64333 0.00126 0.00000 0.04728 0.04754 -0.59578 D4 2.78959 0.00005 0.00000 0.01996 0.02062 2.81021 D5 1.15448 0.00072 0.00000 0.03872 0.03766 1.19215 D6 -1.69579 -0.00049 0.00000 0.01140 0.01074 -1.68505 D7 2.84144 -0.00077 0.00000 -0.10987 -0.11043 2.73101 D8 -1.42988 -0.00054 0.00000 -0.11326 -0.11354 -1.54342 D9 0.63422 -0.00068 0.00000 -0.09961 -0.09956 0.53466 D10 -0.72808 -0.00011 0.00000 -0.08022 -0.08033 -0.80842 D11 1.28378 0.00012 0.00000 -0.08361 -0.08344 1.20034 D12 -2.93530 -0.00003 0.00000 -0.06996 -0.06947 -3.00477 D13 1.08484 -0.00041 0.00000 -0.08481 -0.08417 1.00067 D14 3.09670 -0.00019 0.00000 -0.08820 -0.08728 3.00943 D15 -1.12238 -0.00033 0.00000 -0.07455 -0.07330 -1.19568 D16 -2.91375 0.00022 0.00000 -0.10457 -0.10415 -3.01790 D17 -0.96673 0.00014 0.00000 -0.11127 -0.11051 -1.07724 D18 1.28175 -0.00019 0.00000 -0.11353 -0.11296 1.16879 D19 1.25315 0.00009 0.00000 -0.09782 -0.09792 1.15523 D20 -3.08301 0.00001 0.00000 -0.10451 -0.10428 3.09589 D21 -0.83453 -0.00032 0.00000 -0.10677 -0.10673 -0.94126 D22 -0.81109 0.00014 0.00000 -0.09200 -0.09231 -0.90340 D23 1.13593 0.00007 0.00000 -0.09869 -0.09867 1.03726 D24 -2.89877 -0.00027 0.00000 -0.10095 -0.10113 -2.99990 D25 -2.97875 0.00075 0.00000 0.03045 0.03072 -2.94804 D26 -0.06181 -0.00009 0.00000 -0.01150 -0.01145 -0.07326 D27 0.57750 0.00070 0.00000 0.04330 0.04311 0.62061 D28 -2.78874 -0.00014 0.00000 0.00135 0.00094 -2.78780 D29 -1.19995 0.00095 0.00000 0.03154 0.03265 -1.16730 D30 1.71700 0.00011 0.00000 -0.01041 -0.00952 1.70748 D31 -0.51391 -0.00034 0.00000 -0.09566 -0.09568 -0.60959 D32 1.55107 0.00001 0.00000 -0.08684 -0.08667 1.46440 D33 -2.72015 -0.00012 0.00000 -0.08686 -0.08638 -2.80653 D34 3.02517 -0.00035 0.00000 -0.08164 -0.08198 2.94320 D35 -1.19303 -0.00001 0.00000 -0.07282 -0.07297 -1.26600 D36 0.81893 -0.00013 0.00000 -0.07284 -0.07267 0.74626 D37 1.21711 -0.00032 0.00000 -0.07658 -0.07759 1.13952 D38 -3.00109 0.00003 0.00000 -0.06776 -0.06858 -3.06967 D39 -0.98913 -0.00010 0.00000 -0.06778 -0.06829 -1.05742 D40 1.05215 0.00034 0.00000 -0.10530 -0.10560 0.94655 D41 2.99018 -0.00019 0.00000 -0.09201 -0.09185 2.89832 D42 -1.19740 -0.00014 0.00000 -0.09081 -0.09115 -1.28855 D43 -3.11724 0.00021 0.00000 -0.10388 -0.10397 3.06198 D44 -1.17921 -0.00032 0.00000 -0.09058 -0.09021 -1.26943 D45 0.91640 -0.00027 0.00000 -0.08938 -0.08951 0.82688 D46 -1.06250 0.00013 0.00000 -0.09698 -0.09670 -1.15920 D47 0.87553 -0.00041 0.00000 -0.08368 -0.08295 0.79258 D48 2.97114 -0.00035 0.00000 -0.08248 -0.08224 2.88890 D49 0.01813 -0.00107 0.00000 -0.01764 -0.01755 0.00058 D50 2.87096 0.00018 0.00000 0.00738 0.00726 2.87822 D51 -2.90051 -0.00020 0.00000 0.02440 0.02475 -2.87576 D52 -0.04768 0.00105 0.00000 0.04941 0.04956 0.00189 D53 -0.06883 0.00017 0.00000 0.11611 0.11613 0.04730 D54 -2.11003 -0.00004 0.00000 0.10963 0.10962 -2.00041 D55 2.13940 -0.00003 0.00000 0.09796 0.09754 2.23694 D56 -2.27186 0.00019 0.00000 0.12313 0.12353 -2.14833 D57 1.97012 -0.00001 0.00000 0.11664 0.11703 2.08715 D58 -0.06363 0.00000 0.00000 0.10497 0.10494 0.04131 D59 1.96713 0.00032 0.00000 0.13018 0.13026 2.09739 D60 -0.07407 0.00011 0.00000 0.12369 0.12375 0.04968 D61 -2.10782 0.00012 0.00000 0.11202 0.11167 -1.99615 D62 1.86480 0.00066 0.00000 -0.00418 -0.00653 1.85828 D63 -0.08328 0.00075 0.00000 0.01955 0.01978 -0.06350 D64 -2.77811 0.00003 0.00000 0.00954 0.00930 -2.76881 D65 -1.26188 0.00052 0.00000 -0.01645 -0.01833 -1.28021 D66 3.07322 0.00060 0.00000 0.00729 0.00798 3.08120 D67 0.37839 -0.00012 0.00000 -0.00272 -0.00250 0.37589 D68 0.13863 0.00003 0.00000 -0.06433 -0.06501 0.07362 D69 -3.01623 0.00017 0.00000 -0.05342 -0.05451 -3.07074 D70 -0.04588 -0.00022 0.00000 0.11637 0.11675 0.07087 D71 -1.82422 -0.00036 0.00000 0.06440 0.06421 -1.76001 D72 1.77993 -0.00002 0.00000 0.07403 0.07353 1.85346 D73 1.77839 -0.00111 0.00000 0.08205 0.08263 1.86102 D74 0.00005 -0.00125 0.00000 0.03008 0.03009 0.03014 D75 -2.67899 -0.00091 0.00000 0.03971 0.03941 -2.63958 D76 -1.85243 -0.00004 0.00000 0.09862 0.09948 -1.75295 D77 2.65241 -0.00019 0.00000 0.04665 0.04694 2.69935 D78 -0.02663 0.00016 0.00000 0.05628 0.05626 0.02963 D79 -1.83294 0.00132 0.00000 -0.10416 -0.10189 -1.93484 D80 1.35804 -0.00187 0.00000 -0.14877 -0.14682 1.21122 D81 0.08305 0.00134 0.00000 -0.06884 -0.06906 0.01399 D82 -3.00915 -0.00185 0.00000 -0.11346 -0.11399 -3.12314 D83 2.79847 0.00117 0.00000 -0.07915 -0.07904 2.71943 D84 -0.29373 -0.00202 0.00000 -0.12376 -0.12397 -0.41770 D85 -0.13827 -0.00082 0.00000 0.08153 0.08249 -0.05578 D86 2.95941 0.00199 0.00000 0.12107 0.12242 3.08184 Item Value Threshold Converged? Maximum Force 0.002851 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.412631 0.001800 NO RMS Displacement 0.087034 0.001200 NO Predicted change in Energy=-1.069447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023350 1.354688 0.030047 2 6 0 -1.056321 -1.368003 -0.011735 3 6 0 -1.963024 -0.680656 -0.777494 4 6 0 -1.945244 0.716179 -0.754857 5 1 0 -0.881133 2.415372 -0.063945 6 1 0 -0.932078 -2.426388 -0.146679 7 1 0 -2.499260 -1.187583 -1.556969 8 1 0 -2.468191 1.264497 -1.514329 9 6 0 -0.598093 0.744412 1.353978 10 1 0 0.373944 1.100311 1.654350 11 1 0 -1.297926 1.114525 2.095548 12 6 0 -0.653164 -0.813773 1.341498 13 1 0 -1.413988 -1.141442 2.041637 14 1 0 0.276912 -1.248544 1.674558 15 6 0 1.767089 1.199763 -0.341198 16 6 0 0.707557 0.689182 -1.239186 17 6 0 0.731768 -0.688406 -1.194985 18 6 0 1.782178 -1.096143 -0.233249 19 8 0 2.335171 0.081775 0.275963 20 1 0 0.370401 1.286693 -2.051030 21 1 0 0.440657 -1.349324 -1.974940 22 8 0 2.135955 2.310404 -0.115777 23 8 0 2.159356 -2.175132 0.104709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.723211 0.000000 3 C 2.382800 1.371475 0.000000 4 C 1.368816 2.384582 1.397132 0.000000 5 H 1.074296 3.787789 3.356342 2.120601 0.000000 6 H 3.786304 1.074163 2.123289 3.357397 4.842735 7 H 3.340669 2.121879 1.073361 2.138838 4.222409 8 H 2.116789 3.343833 2.140500 1.072810 2.438623 9 C 1.518576 2.556843 2.904657 2.502559 2.209689 10 H 2.157659 3.303645 3.814070 3.366076 2.501427 11 H 2.097466 3.265265 3.452448 2.950001 2.555255 12 C 2.561086 1.516887 2.494711 2.899126 3.529110 13 H 3.229514 2.096567 2.908826 3.399025 4.167534 14 H 3.342441 2.152990 3.369328 3.834081 4.217552 15 C 2.819285 3.830615 4.200009 3.766482 2.927055 16 C 2.247195 2.974880 3.036712 2.696787 2.623901 17 C 2.958948 2.249266 2.726951 3.054990 3.676158 18 C 3.734552 2.860079 3.807278 4.177351 4.410513 19 O 3.600062 3.699574 4.490608 4.448260 3.988211 20 H 2.505603 3.638911 3.307148 2.714363 2.605525 21 H 3.670827 2.468900 2.767431 3.383405 4.424022 22 O 3.303916 4.871563 5.117220 4.427885 3.019358 23 O 4.753400 3.317468 4.472779 5.093749 5.508697 6 7 8 9 10 6 H 0.000000 7 H 2.445325 0.000000 8 H 4.225250 2.452647 0.000000 9 C 3.523846 3.977518 3.463371 0.000000 10 H 4.169773 4.878763 4.259719 1.077842 0.000000 11 H 4.207076 4.481493 3.797791 1.084746 1.729163 12 C 2.212011 3.456720 3.971054 1.559208 2.194663 13 H 2.583031 3.758977 4.420948 2.166797 2.893467 14 H 2.483119 4.260706 4.901016 2.200064 2.350945 15 C 4.524634 5.037782 4.395227 2.945344 2.435765 16 C 3.686293 3.729197 3.239146 2.903838 2.941576 17 C 2.624483 3.289339 3.762385 3.212275 3.383232 18 C 3.023943 4.482333 5.027864 3.401856 3.220335 19 O 4.140583 5.323780 5.260824 3.194565 2.604569 20 H 4.371496 3.821137 2.888970 3.581359 3.710066 21 H 2.527253 2.973882 3.937717 4.067485 4.379144 22 O 5.643668 5.983157 4.924229 3.476713 2.775312 23 O 3.111798 5.043722 5.988866 4.205703 4.039506 11 12 13 14 15 11 H 0.000000 12 C 2.168557 0.000000 13 H 2.259594 1.084627 0.000000 14 H 2.870791 1.079350 1.733598 0.000000 15 C 3.916543 3.569792 4.612851 3.504012 0.000000 16 C 3.914502 3.281823 4.314620 3.525640 1.479758 17 C 4.265890 2.892663 3.909634 2.958872 2.316468 18 C 4.449425 2.913838 3.923345 2.434908 2.298492 19 O 4.192476 3.296592 4.320887 2.821745 1.397678 20 H 4.472926 4.119331 5.082304 4.507346 2.209484 21 H 5.065776 3.532990 4.428975 3.654559 3.305508 22 O 4.255775 4.434334 5.401091 4.396300 1.191806 23 O 5.170887 3.360538 4.193924 2.620417 3.426751 16 17 18 19 20 16 C 0.000000 17 C 1.378510 0.000000 18 C 2.313894 1.481400 0.000000 19 O 2.305157 2.308196 1.397350 0.000000 20 H 1.062913 2.182753 3.312906 3.275217 0.000000 21 H 2.183593 1.062962 2.212977 3.271665 2.638051 22 O 2.435309 3.482713 3.426882 2.271550 2.812538 23 O 3.481102 2.436713 1.191930 2.270213 4.453291 21 22 23 21 H 0.000000 22 O 4.441186 0.000000 23 O 2.821493 4.491013 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 1.275967 -1.403498 0.208261 2 6 0 1.471917 1.305236 0.007658 3 6 0 2.337716 0.521324 -0.711242 4 6 0 2.236321 -0.868229 -0.607131 5 1 0 1.070758 -2.457505 0.175564 6 1 0 1.411562 2.359399 -0.189632 7 1 0 2.905217 0.948776 -1.515812 8 1 0 2.727358 -1.490358 -1.330153 9 6 0 0.884784 -0.692327 1.491727 10 1 0 -0.107535 -0.971421 1.806612 11 1 0 1.559413 -1.059336 2.257791 12 6 0 1.033034 0.856384 1.388549 13 1 0 1.810403 1.178646 2.072844 14 1 0 0.129838 1.364607 1.690116 15 6 0 -1.499290 -1.104594 -0.187939 16 6 0 -0.408927 -0.711644 -1.107929 17 6 0 -0.350762 0.665154 -1.144442 18 6 0 -1.377218 1.190501 -0.214417 19 8 0 -2.000945 0.079549 0.359463 20 1 0 -0.106165 -1.374794 -1.881461 21 1 0 -0.018730 1.260639 -1.959942 22 8 0 -1.934506 -2.176132 0.099801 23 8 0 -1.689968 2.308020 0.057675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2017845 0.8989875 0.6837667 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 823.7876461456 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998204 0.037862 0.001832 0.046394 Ang= 6.87 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) = -605.603194682 A.U. after 15 cycles NFock= 15 Conv=0.54D-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 0.003036797 0.001386121 0.000217651 2 6 0.000366986 0.000685416 -0.000606680 3 6 0.000348638 0.000778904 -0.001539800 4 6 -0.002021126 -0.002608337 -0.000450202 5 1 0.000164803 -0.000169830 -0.000059916 6 1 -0.000405588 0.000129930 0.000487062 7 1 -0.000531238 0.000177306 0.000372041 8 1 -0.001268696 -0.000257084 0.000298751 9 6 -0.000264427 -0.000083842 -0.000149942 10 1 0.000842161 0.000346909 0.000397431 11 1 -0.000237491 -0.000662836 0.000018302 12 6 0.000335738 0.000272913 0.000260075 13 1 -0.000045828 0.000117177 0.000171536 14 1 -0.000305948 0.000003486 0.000584255 15 6 0.002563271 -0.001951777 -0.001910508 16 6 -0.001786032 -0.003519969 0.001063139 17 6 -0.002748597 0.003040909 0.000702771 18 6 0.003687117 0.002072425 -0.004346265 19 8 -0.001926028 0.000429803 0.003941465 20 1 0.000862454 0.000291918 -0.000483606 21 1 0.000838051 -0.000278022 -0.000416735 22 8 -0.000636754 -0.001844422 0.000679865 23 8 -0.000868263 0.001642902 0.000769311 ------------------------------------------------------------------- Cartesian Forces: Max 0.004346265 RMS 0.001454343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003822365 RMS 0.000721514 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 17 18 19 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 --- -0.07433 -0.00052 0.00459 0.00557 0.00789 Eigenvalues --- 0.01122 0.01600 0.01758 0.02295 0.02316 Eigenvalues --- 0.02672 0.02809 0.03340 0.03953 0.04083 Eigenvalues --- 0.04411 0.04621 0.04902 0.05218 0.06771 Eigenvalues --- 0.07007 0.07263 0.07389 0.07577 0.08334 Eigenvalues --- 0.08822 0.09075 0.09608 0.10205 0.10636 Eigenvalues --- 0.11522 0.12839 0.13161 0.14166 0.15409 Eigenvalues --- 0.15736 0.19953 0.21440 0.23083 0.25004 Eigenvalues --- 0.25699 0.25780 0.27891 0.28495 0.29508 Eigenvalues --- 0.30170 0.31073 0.33988 0.35617 0.35757 Eigenvalues --- 0.35825 0.35844 0.35885 0.35935 0.36021 Eigenvalues --- 0.36086 0.37070 0.37075 0.47614 0.57907 Eigenvalues --- 0.58517 1.10348 1.111071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R20 R5 1 0.56591 0.55250 0.18476 -0.17625 -0.15207 R1 D67 D75 D3 D28 1 -0.14199 -0.13505 -0.13270 0.11961 -0.11744 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02209 -0.14199 -0.00077 -0.07433 2 R2 0.00073 -0.00018 0.00067 -0.00052 3 R3 0.00390 0.00309 0.00001 0.00459 4 R4 -0.43037 0.55250 0.00001 0.00557 5 R5 0.02329 -0.15207 0.00216 0.00789 6 R6 0.00074 -0.00004 0.00058 0.01122 7 R7 0.00127 0.00412 -0.00022 0.01600 8 R8 -0.43367 0.56591 0.00124 0.01758 9 R9 -0.21721 0.18476 0.00002 0.02295 10 R10 -0.00028 0.00199 0.00030 0.02316 11 R11 -0.00020 0.00284 0.00023 0.02672 12 R12 0.00072 0.00107 0.00019 0.02809 13 R13 -0.00044 0.00109 -0.00007 0.03340 14 R14 -0.24496 -0.00953 -0.00153 0.03953 15 R15 -0.00043 0.00065 -0.00043 0.04083 16 R16 0.00052 -0.00040 -0.00041 0.04411 17 R17 0.00098 0.01179 -0.00252 0.04621 18 R18 0.06226 -0.00662 -0.00061 0.04902 19 R19 -0.00032 -0.00879 -0.00129 0.05218 20 R20 0.00977 -0.17625 0.00122 0.06771 21 R21 0.00239 -0.00391 -0.00019 0.07007 22 R22 0.00268 0.00910 0.00014 0.07263 23 R23 0.00238 -0.00436 -0.00007 0.07389 24 R24 0.06351 -0.00658 0.00014 0.07577 25 R25 -0.00034 -0.00986 -0.00012 0.08334 26 A1 0.05632 0.00266 -0.00077 0.08822 27 A2 -0.13975 0.03525 -0.00001 0.09075 28 A3 0.00108 -0.03727 0.00010 0.09608 29 A4 0.05260 0.00650 0.00010 0.10205 30 A5 0.04719 -0.01444 -0.00069 0.10636 31 A6 0.02764 -0.05885 -0.00020 0.11522 32 A7 0.05368 -0.00142 -0.00083 0.12839 33 A8 -0.13806 0.03882 -0.00063 0.13161 34 A9 0.00079 -0.04115 0.00080 0.14166 35 A10 0.05333 0.00703 -0.00016 0.15409 36 A11 0.04499 -0.01177 0.00094 0.15736 37 A12 0.02823 -0.05410 0.00043 0.19953 38 A13 0.04780 0.00887 -0.00039 0.21440 39 A14 -0.00784 0.00636 -0.00009 0.23083 40 A15 -0.03906 -0.01591 0.00004 0.25004 41 A16 0.04622 0.00764 -0.00106 0.25699 42 A17 -0.00670 0.01052 0.00003 0.25780 43 A18 -0.03852 -0.01697 0.00004 0.27891 44 A19 -0.00205 0.01092 -0.00170 0.28495 45 A20 -0.00154 -0.01132 0.00018 0.29508 46 A21 0.05092 0.01651 -0.00226 0.30170 47 A22 0.00117 -0.00701 -0.00244 0.31073 48 A23 -0.04282 0.00291 -0.00420 0.33988 49 A24 -0.00667 -0.01502 0.00087 0.35617 50 A25 0.04756 0.01618 0.00086 0.35757 51 A26 0.00192 -0.01141 -0.00015 0.35825 52 A27 -0.00289 0.01525 0.00019 0.35844 53 A28 -0.00675 -0.01373 0.00000 0.35885 54 A29 -0.04060 0.00178 0.00096 0.35935 55 A30 0.00030 -0.01117 0.00009 0.36021 56 A31 -0.06184 0.01013 -0.00086 0.36086 57 A32 0.00642 0.01285 0.00040 0.37070 58 A33 0.05515 -0.02280 0.00044 0.37075 59 A34 0.02653 -0.03984 -0.00085 0.47614 60 A35 0.03556 -0.00751 -0.00381 0.57907 61 A36 0.03111 -0.07411 -0.00040 0.58517 62 A37 0.03188 0.01682 0.00011 1.10348 63 A38 -0.12824 0.01021 -0.00263 1.11107 64 A39 0.04489 0.03127 0.000001000.00000 65 A40 0.03042 -0.01165 0.000001000.00000 66 A41 0.02853 -0.02517 0.000001000.00000 67 A42 0.03372 -0.06831 0.000001000.00000 68 A43 0.02900 0.01642 0.000001000.00000 69 A44 0.04740 0.03438 0.000001000.00000 70 A45 -0.12772 -0.00028 0.000001000.00000 71 A46 -0.05934 0.01016 0.000001000.00000 72 A47 0.00551 0.01128 0.000001000.00000 73 A48 0.05423 -0.02145 0.000001000.00000 74 A49 0.04611 -0.04763 0.000001000.00000 75 D1 0.01133 -0.00400 0.000001000.00000 76 D2 0.01292 -0.00648 0.000001000.00000 77 D3 -0.06116 0.11961 0.000001000.00000 78 D4 -0.05957 0.11714 0.000001000.00000 79 D5 -0.05415 0.03473 0.000001000.00000 80 D6 -0.05255 0.03225 0.000001000.00000 81 D7 0.03581 -0.08338 0.000001000.00000 82 D8 0.03530 -0.09260 0.000001000.00000 83 D9 0.05485 -0.10886 0.000001000.00000 84 D10 -0.03055 0.03410 0.000001000.00000 85 D11 -0.03106 0.02488 0.000001000.00000 86 D12 -0.01151 0.00862 0.000001000.00000 87 D13 0.05324 -0.01224 0.000001000.00000 88 D14 0.05273 -0.02147 0.000001000.00000 89 D15 0.07228 -0.03772 0.000001000.00000 90 D16 0.01389 -0.00952 0.000001000.00000 91 D17 0.06610 -0.00793 0.000001000.00000 92 D18 0.13683 -0.00634 0.000001000.00000 93 D19 -0.05099 -0.00260 0.000001000.00000 94 D20 0.00121 -0.00100 0.000001000.00000 95 D21 0.07194 0.00059 0.000001000.00000 96 D22 -0.12471 0.00881 0.000001000.00000 97 D23 -0.07250 0.01040 0.000001000.00000 98 D24 -0.00177 0.01199 0.000001000.00000 99 D25 -0.01129 0.00651 0.000001000.00000 100 D26 -0.01348 0.00119 0.000001000.00000 101 D27 0.05782 -0.11211 0.000001000.00000 102 D28 0.05563 -0.11744 0.000001000.00000 103 D29 0.05299 -0.03259 0.000001000.00000 104 D30 0.05080 -0.03791 0.000001000.00000 105 D31 -0.04798 0.10261 0.000001000.00000 106 D32 -0.02840 0.08773 0.000001000.00000 107 D33 -0.02843 0.07578 0.000001000.00000 108 D34 0.01616 -0.00920 0.000001000.00000 109 D35 0.03574 -0.02407 0.000001000.00000 110 D36 0.03571 -0.03602 0.000001000.00000 111 D37 -0.06509 0.03166 0.000001000.00000 112 D38 -0.04552 0.01679 0.000001000.00000 113 D39 -0.04554 0.00484 0.000001000.00000 114 D40 -0.05462 0.01225 0.000001000.00000 115 D41 -0.00317 0.01675 0.000001000.00000 116 D42 -0.12559 0.00468 0.000001000.00000 117 D43 0.00869 -0.00011 0.000001000.00000 118 D44 0.06015 0.00438 0.000001000.00000 119 D45 -0.06227 -0.00769 0.000001000.00000 120 D46 0.08189 -0.00866 0.000001000.00000 121 D47 0.13335 -0.00417 0.000001000.00000 122 D48 0.01092 -0.01623 0.000001000.00000 123 D49 -0.00073 -0.00324 0.000001000.00000 124 D50 0.00255 0.00345 0.000001000.00000 125 D51 -0.00330 -0.00138 0.000001000.00000 126 D52 -0.00002 0.00532 0.000001000.00000 127 D53 -0.00106 0.00129 0.000001000.00000 128 D54 -0.02743 0.01454 0.000001000.00000 129 D55 0.00022 0.03572 0.000001000.00000 130 D56 -0.00409 -0.02854 0.000001000.00000 131 D57 -0.03046 -0.01530 0.000001000.00000 132 D58 -0.00281 0.00589 0.000001000.00000 133 D59 0.02338 -0.01252 0.000001000.00000 134 D60 -0.00299 0.00073 0.000001000.00000 135 D61 0.02466 0.02191 0.000001000.00000 136 D62 -0.05534 0.03909 0.000001000.00000 137 D63 -0.11153 0.05877 0.000001000.00000 138 D64 -0.02376 -0.06873 0.000001000.00000 139 D65 0.04569 -0.02724 0.000001000.00000 140 D66 -0.01050 -0.00755 0.000001000.00000 141 D67 0.07727 -0.13505 0.000001000.00000 142 D68 0.19115 -0.07805 0.000001000.00000 143 D69 0.10094 -0.01881 0.000001000.00000 144 D70 -0.00076 -0.00750 0.000001000.00000 145 D71 -0.05793 0.01902 0.000001000.00000 146 D72 0.09224 -0.09147 0.000001000.00000 147 D73 0.05569 -0.04872 0.000001000.00000 148 D74 -0.00149 -0.02220 0.000001000.00000 149 D75 0.14869 -0.13270 0.000001000.00000 150 D76 -0.09483 0.08227 0.000001000.00000 151 D77 -0.15201 0.10878 0.000001000.00000 152 D78 -0.00184 -0.00171 0.000001000.00000 153 D79 0.06388 -0.00484 0.000001000.00000 154 D80 -0.03934 -0.00098 0.000001000.00000 155 D81 0.11662 -0.02311 0.000001000.00000 156 D82 0.01341 -0.01924 0.000001000.00000 157 D83 0.03005 0.08969 0.000001000.00000 158 D84 -0.07316 0.09355 0.000001000.00000 159 D85 -0.19347 0.06399 0.000001000.00000 160 D86 -0.10158 0.06064 0.000001000.00000 RFO step: Lambda0=8.031830158D-06 Lambda=-1.50152080D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11517288 RMS(Int)= 0.00596206 Iteration 2 RMS(Cart)= 0.00724571 RMS(Int)= 0.00162469 Iteration 3 RMS(Cart)= 0.00002210 RMS(Int)= 0.00162459 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00162459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58669 0.00302 0.00000 0.02775 0.02827 2.61496 R2 2.03013 -0.00014 0.00000 0.00000 0.00000 2.03012 R3 2.86969 0.00007 0.00000 0.00694 0.00639 2.87608 R4 4.24658 -0.00036 0.00000 0.03872 0.03832 4.28490 R5 2.59171 0.00046 0.00000 0.00371 0.00461 2.59632 R6 2.02987 -0.00024 0.00000 -0.00148 -0.00148 2.02839 R7 2.86650 0.00066 0.00000 0.00687 0.00729 2.87380 R8 4.25050 0.00058 0.00000 0.04424 0.04376 4.29425 R9 2.64020 -0.00146 0.00000 -0.01073 -0.00924 2.63096 R10 2.02836 -0.00009 0.00000 -0.00067 -0.00067 2.02769 R11 2.02732 0.00028 0.00000 0.00126 0.00126 2.02858 R12 2.03683 0.00098 0.00000 0.00306 0.00306 2.03989 R13 2.04987 -0.00006 0.00000 -0.00052 -0.00052 2.04935 R14 2.94648 -0.00102 0.00000 -0.00014 -0.00019 2.94629 R15 2.04965 0.00011 0.00000 0.00065 0.00065 2.05030 R16 2.03968 -0.00008 0.00000 0.00037 0.00037 2.04005 R17 2.79634 0.00056 0.00000 0.00079 0.00048 2.79682 R18 2.64123 -0.00192 0.00000 -0.00279 -0.00345 2.63778 R19 2.25219 -0.00179 0.00000 -0.00402 -0.00402 2.24817 R20 2.60501 -0.00382 0.00000 -0.02008 -0.02083 2.58417 R21 2.00861 0.00026 0.00000 0.00157 0.00157 2.01018 R22 2.79944 0.00015 0.00000 0.00586 0.00647 2.80591 R23 2.00871 0.00025 0.00000 0.00164 0.00164 2.01035 R24 2.64061 -0.00149 0.00000 -0.00280 -0.00298 2.63763 R25 2.25242 -0.00154 0.00000 -0.00314 -0.00314 2.24928 A1 2.09387 0.00028 0.00000 0.00283 0.00349 2.09736 A2 2.09562 -0.00020 0.00000 0.00466 0.00351 2.09913 A3 1.62757 0.00049 0.00000 0.00362 0.00286 1.63044 A4 2.02193 -0.00019 0.00000 -0.00846 -0.00771 2.01422 A5 1.71228 0.00027 0.00000 0.00866 0.01020 1.72248 A6 1.72916 -0.00047 0.00000 -0.00955 -0.01102 1.71813 A7 2.09455 -0.00017 0.00000 -0.00773 -0.00745 2.08710 A8 2.08369 0.00041 0.00000 -0.00272 -0.00348 2.08022 A9 1.65130 0.00050 0.00000 0.00999 0.00892 1.66022 A10 2.02789 -0.00040 0.00000 -0.00002 0.00031 2.02819 A11 1.71092 0.00049 0.00000 0.02227 0.02393 1.73486 A12 1.71896 -0.00059 0.00000 -0.00722 -0.00825 1.71071 A13 2.07557 -0.00018 0.00000 0.00153 -0.00280 2.07277 A14 2.09331 0.00047 0.00000 0.02301 0.02035 2.11366 A15 2.08323 -0.00020 0.00000 0.01013 0.00735 2.09058 A16 2.07628 -0.00033 0.00000 -0.00392 -0.00570 2.07058 A17 2.08958 0.00085 0.00000 0.00596 0.00674 2.09632 A18 2.08670 -0.00053 0.00000 -0.00720 -0.00657 2.08013 A19 1.94208 0.00010 0.00000 0.01772 0.01871 1.96078 A20 1.85274 0.00018 0.00000 -0.00360 -0.00222 1.85052 A21 1.96572 0.00000 0.00000 -0.00337 -0.00727 1.95845 A22 1.85319 0.00010 0.00000 -0.00116 -0.00179 1.85139 A23 1.94342 -0.00005 0.00000 -0.00301 -0.00220 1.94122 A24 1.90039 -0.00033 0.00000 -0.00715 -0.00568 1.89471 A25 1.96239 -0.00007 0.00000 -0.00267 -0.00621 1.95618 A26 1.85361 0.00005 0.00000 -0.00886 -0.00824 1.84537 A27 1.93599 0.00033 0.00000 0.00882 0.01041 1.94639 A28 1.89812 0.00010 0.00000 0.00267 0.00437 1.90250 A29 1.94942 -0.00025 0.00000 0.00380 0.00411 1.95353 A30 1.85831 -0.00016 0.00000 -0.00469 -0.00521 1.85311 A31 1.85770 0.00141 0.00000 0.00392 -0.00074 1.85697 A32 2.28887 0.00004 0.00000 0.00322 0.00556 2.29442 A33 2.13661 -0.00145 0.00000 -0.00717 -0.00489 2.13171 A34 1.67758 -0.00058 0.00000 -0.06952 -0.06586 1.61171 A35 1.86645 0.00051 0.00000 -0.01519 -0.02075 1.84570 A36 1.59139 0.00022 0.00000 0.05098 0.05250 1.64390 A37 1.88891 -0.00031 0.00000 0.00436 0.00150 1.89041 A38 2.09055 0.00029 0.00000 0.00403 0.00540 2.09594 A39 2.20412 -0.00007 0.00000 0.00262 0.00382 2.20794 A40 1.88057 0.00019 0.00000 0.00502 0.00020 1.88077 A41 1.71025 0.00011 0.00000 0.04103 0.04331 1.75356 A42 1.55122 0.00033 0.00000 -0.02451 -0.02190 1.52932 A43 1.88423 -0.00066 0.00000 -0.01332 -0.01378 1.87045 A44 2.20560 0.00019 0.00000 0.01020 0.01052 2.21612 A45 2.09372 0.00018 0.00000 -0.00454 -0.00444 2.08928 A46 1.85998 0.00169 0.00000 0.01479 0.00998 1.86997 A47 2.28844 -0.00017 0.00000 -0.00300 -0.00276 2.28569 A48 2.13475 -0.00151 0.00000 -0.01140 -0.01147 2.12328 A49 1.93106 -0.00225 0.00000 -0.02378 -0.02888 1.90218 D1 2.96004 -0.00022 0.00000 -0.04913 -0.04957 2.91046 D2 0.08284 -0.00011 0.00000 -0.02617 -0.02608 0.05676 D3 -0.59578 -0.00058 0.00000 -0.05377 -0.05332 -0.64910 D4 2.81021 -0.00048 0.00000 -0.03081 -0.02983 2.78038 D5 1.19215 -0.00087 0.00000 -0.06189 -0.06385 1.12830 D6 -1.68505 -0.00077 0.00000 -0.03894 -0.04036 -1.72541 D7 2.73101 0.00024 0.00000 -0.08969 -0.09088 2.64013 D8 -1.54342 0.00051 0.00000 -0.08420 -0.08479 -1.62821 D9 0.53466 0.00023 0.00000 -0.09712 -0.09712 0.43753 D10 -0.80842 0.00000 0.00000 -0.09171 -0.09204 -0.90046 D11 1.20034 0.00027 0.00000 -0.08623 -0.08596 1.11438 D12 -3.00477 -0.00001 0.00000 -0.09915 -0.09829 -3.10306 D13 1.00067 0.00000 0.00000 -0.08931 -0.08837 0.91230 D14 3.00943 0.00027 0.00000 -0.08382 -0.08229 2.92714 D15 -1.19568 -0.00001 0.00000 -0.09674 -0.09462 -1.29030 D16 -3.01790 0.00077 0.00000 -0.10326 -0.10233 -3.12023 D17 -1.07724 0.00035 0.00000 -0.12774 -0.12710 -1.20434 D18 1.16879 0.00050 0.00000 -0.10827 -0.10729 1.06150 D19 1.15523 0.00035 0.00000 -0.10819 -0.10809 1.04714 D20 3.09589 -0.00007 0.00000 -0.13267 -0.13286 2.96303 D21 -0.94126 0.00008 0.00000 -0.11320 -0.11305 -1.05431 D22 -0.90340 0.00060 0.00000 -0.09924 -0.09990 -1.00329 D23 1.03726 0.00018 0.00000 -0.12371 -0.12467 0.91259 D24 -2.99990 0.00033 0.00000 -0.10425 -0.10485 -3.10475 D25 -2.94804 -0.00044 0.00000 -0.08090 -0.08082 -3.02886 D26 -0.07326 -0.00008 0.00000 0.06637 0.06655 -0.00671 D27 0.62061 0.00009 0.00000 -0.05334 -0.05402 0.56659 D28 -2.78780 0.00045 0.00000 0.09393 0.09335 -2.69445 D29 -1.16730 0.00041 0.00000 -0.05030 -0.04896 -1.21626 D30 1.70748 0.00077 0.00000 0.09697 0.09841 1.80589 D31 -0.60959 -0.00056 0.00000 -0.09810 -0.09842 -0.70801 D32 1.46440 -0.00044 0.00000 -0.10194 -0.10167 1.36273 D33 -2.80653 -0.00044 0.00000 -0.10802 -0.10728 -2.91381 D34 2.94320 -0.00009 0.00000 -0.06975 -0.07068 2.87251 D35 -1.26600 0.00002 0.00000 -0.07359 -0.07393 -1.33993 D36 0.74626 0.00003 0.00000 -0.07967 -0.07954 0.66671 D37 1.13952 -0.00023 0.00000 -0.09137 -0.09374 1.04578 D38 -3.06967 -0.00011 0.00000 -0.09521 -0.09699 3.11652 D39 -1.05742 -0.00011 0.00000 -0.10129 -0.10260 -1.16002 D40 0.94655 0.00031 0.00000 -0.13332 -0.13382 0.81273 D41 2.89832 -0.00031 0.00000 -0.12993 -0.13104 2.76728 D42 -1.28855 -0.00006 0.00000 -0.13581 -0.13674 -1.42529 D43 3.06198 0.00033 0.00000 -0.13511 -0.13483 2.92715 D44 -1.26943 -0.00029 0.00000 -0.13173 -0.13205 -1.40148 D45 0.82688 -0.00004 0.00000 -0.13761 -0.13776 0.68913 D46 -1.15920 -0.00011 0.00000 -0.13142 -0.13068 -1.28987 D47 0.79258 -0.00073 0.00000 -0.12803 -0.12790 0.66468 D48 2.88890 -0.00048 0.00000 -0.13391 -0.13360 2.75529 D49 0.00058 0.00044 0.00000 0.12832 0.12789 0.12847 D50 2.87822 0.00055 0.00000 0.10743 0.10667 2.98489 D51 -2.87576 -0.00002 0.00000 -0.02009 -0.01954 -2.89529 D52 0.00189 0.00009 0.00000 -0.04098 -0.04076 -0.03887 D53 0.04730 0.00002 0.00000 0.15495 0.15421 0.20151 D54 -2.00041 -0.00007 0.00000 0.16578 0.16526 -1.83515 D55 2.23694 0.00021 0.00000 0.16764 0.16650 2.40343 D56 -2.14833 -0.00007 0.00000 0.13631 0.13667 -2.01166 D57 2.08715 -0.00016 0.00000 0.14714 0.14772 2.23487 D58 0.04131 0.00012 0.00000 0.14899 0.14895 0.19027 D59 2.09739 0.00004 0.00000 0.14383 0.14355 2.24094 D60 0.04968 -0.00005 0.00000 0.15466 0.15460 0.20429 D61 -1.99615 0.00023 0.00000 0.15652 0.15583 -1.84032 D62 1.85828 -0.00046 0.00000 -0.17377 -0.17795 1.68033 D63 -0.06350 -0.00071 0.00000 -0.13131 -0.13138 -0.19488 D64 -2.76881 -0.00049 0.00000 -0.15443 -0.15484 -2.92365 D65 -1.28021 0.00068 0.00000 -0.16370 -0.16728 -1.44749 D66 3.08120 0.00043 0.00000 -0.12123 -0.12071 2.96049 D67 0.37589 0.00065 0.00000 -0.14436 -0.14417 0.23172 D68 0.07362 0.00148 0.00000 0.18376 0.18093 0.25456 D69 -3.07074 0.00046 0.00000 0.17479 0.17151 -2.89922 D70 0.07087 0.00006 0.00000 0.15703 0.15556 0.22643 D71 -1.76001 0.00013 0.00000 0.11407 0.11231 -1.64769 D72 1.85346 0.00074 0.00000 0.13342 0.13151 1.98497 D73 1.86102 -0.00050 0.00000 0.07461 0.07476 1.93579 D74 0.03014 -0.00043 0.00000 0.03165 0.03152 0.06166 D75 -2.63958 0.00018 0.00000 0.05100 0.05071 -2.58887 D76 -1.75295 -0.00063 0.00000 0.10015 0.10059 -1.65236 D77 2.69935 -0.00056 0.00000 0.05719 0.05735 2.75670 D78 0.02963 0.00005 0.00000 0.07654 0.07654 0.10617 D79 -1.93484 0.00127 0.00000 0.06061 0.06524 -1.86960 D80 1.21122 -0.00055 0.00000 -0.04296 -0.03931 1.17191 D81 0.01399 0.00133 0.00000 0.07894 0.07892 0.09291 D82 -3.12314 -0.00048 0.00000 -0.02463 -0.02563 3.13441 D83 2.71943 0.00079 0.00000 0.06599 0.06644 2.78586 D84 -0.41770 -0.00102 0.00000 -0.03758 -0.03812 -0.45582 D85 -0.05578 -0.00174 0.00000 -0.16543 -0.16346 -0.21923 D86 3.08184 -0.00012 0.00000 -0.07309 -0.07071 3.01112 Item Value Threshold Converged? Maximum Force 0.003822 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.467491 0.001800 NO RMS Displacement 0.114944 0.001200 NO Predicted change in Energy=-1.446778D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976659 1.330967 0.068510 2 6 0 -1.091052 -1.384162 -0.066970 3 6 0 -1.960773 -0.647873 -0.834498 4 6 0 -1.957232 0.738572 -0.707625 5 1 0 -0.815315 2.391852 0.017530 6 1 0 -1.008087 -2.442228 -0.227445 7 1 0 -2.555673 -1.111706 -1.597579 8 1 0 -2.524708 1.329133 -1.401571 9 6 0 -0.501196 0.658943 1.348615 10 1 0 0.523430 0.903503 1.584352 11 1 0 -1.101737 1.078811 2.148075 12 6 0 -0.721066 -0.884332 1.320817 13 1 0 -1.563897 -1.132667 1.957318 14 1 0 0.126450 -1.419596 1.721600 15 6 0 1.734003 1.278396 -0.437407 16 6 0 0.702068 0.662870 -1.301511 17 6 0 0.777943 -0.695223 -1.160641 18 6 0 1.810871 -0.971999 -0.130513 19 8 0 2.218602 0.259548 0.384496 20 1 0 0.328595 1.191650 -2.145582 21 1 0 0.561572 -1.428333 -1.900550 22 8 0 2.134918 2.396024 -0.363163 23 8 0 2.208156 -1.999740 0.319656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.720913 0.000000 3 C 2.387406 1.373912 0.000000 4 C 1.383777 2.380484 1.392242 0.000000 5 H 1.074294 3.787011 3.358266 2.136155 0.000000 6 H 3.784914 1.073377 2.120338 3.353944 4.844120 7 H 3.351983 2.135910 1.073005 2.138616 4.232297 8 H 2.134853 3.346417 2.132639 1.073477 2.462771 9 C 1.521956 2.554621 2.933277 2.520814 2.207584 10 H 2.175033 3.250665 3.798534 3.381426 2.542115 11 H 2.098527 3.312518 3.551777 3.000442 2.518994 12 C 2.557567 1.520747 2.497633 2.876891 3.527154 13 H 3.159421 2.093937 2.861254 3.279965 4.092112 14 H 3.393399 2.163920 3.389055 3.860124 4.279943 15 C 2.757971 3.899663 4.185638 3.740274 2.818826 16 C 2.267473 2.988262 3.004475 2.725859 2.651736 17 C 2.948709 2.272421 2.758473 3.121246 3.668323 18 C 3.621268 2.931735 3.850448 4.178243 4.270160 19 O 3.384890 3.722824 4.447081 4.342785 3.726397 20 H 2.573965 3.601505 3.216207 2.738249 2.725448 21 H 3.722511 2.468832 2.847421 3.530287 4.490954 22 O 3.317016 4.978395 5.124660 4.428486 2.974697 23 O 4.615163 3.378341 4.532061 5.089608 5.340293 6 7 8 9 10 6 H 0.000000 7 H 2.458166 0.000000 8 H 4.231062 2.448892 0.000000 9 C 3.515418 4.004514 3.479551 0.000000 10 H 4.101471 4.864836 4.288128 1.079463 0.000000 11 H 4.248479 4.576266 3.832426 1.084469 1.729070 12 C 2.215070 3.454637 3.945117 1.559107 2.194214 13 H 2.607118 3.690712 4.273846 2.170189 2.939732 14 H 2.476233 4.278497 4.933392 2.203040 2.360766 15 C 4.626682 5.045782 4.366785 2.927407 2.386114 16 C 3.704036 3.721512 3.296363 2.910502 2.901382 17 C 2.666980 3.387827 3.881182 3.125113 3.186799 18 C 3.180800 4.608526 5.070311 3.192718 2.848819 19 O 4.252715 5.348146 5.180062 2.913133 2.174383 20 H 4.321000 3.731590 2.951914 3.630666 3.746117 21 H 2.508205 3.147898 4.168660 4.005405 4.193263 22 O 5.771099 5.985783 4.891693 3.591201 2.935528 23 O 3.292314 5.211378 6.036888 3.932930 3.587001 11 12 13 14 15 11 H 0.000000 12 C 2.164069 0.000000 13 H 2.267293 1.084974 0.000000 14 H 2.816445 1.079546 1.730655 0.000000 15 C 3.842651 3.714311 4.735407 3.811128 0.000000 16 C 3.914889 3.360915 4.356434 3.715804 1.480013 17 C 4.198570 2.905241 3.923932 3.042445 2.309175 18 C 4.228601 2.919717 3.971638 2.543214 2.272525 19 O 3.847864 3.290412 4.326585 2.997411 1.395854 20 H 4.527037 4.174615 5.081119 4.670607 2.213721 21 H 5.044178 3.509744 4.414542 3.648203 3.292684 22 O 4.303173 4.664029 5.614047 4.789482 1.189680 23 O 4.876062 3.290410 4.202634 2.575949 3.397666 16 17 18 19 20 16 C 0.000000 17 C 1.367486 0.000000 18 C 2.296405 1.484826 0.000000 19 O 2.303293 2.318304 1.395775 0.000000 20 H 1.063742 2.175388 3.307420 3.292754 0.000000 21 H 2.179844 1.063829 2.214051 3.288788 2.641710 22 O 2.436674 3.468885 3.391565 2.265066 2.808974 23 O 3.462076 2.436914 1.190268 2.260242 4.449170 21 22 23 21 H 0.000000 22 O 4.411880 0.000000 23 O 2.822598 4.449084 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 1.069549 -1.432554 0.418936 2 6 0 1.652498 1.155217 -0.186852 3 6 0 2.380413 0.156729 -0.787516 4 6 0 2.136860 -1.163800 -0.419789 5 1 0 0.726747 -2.442223 0.549940 6 1 0 1.753906 2.166297 -0.532644 7 1 0 3.045627 0.369064 -1.602221 8 1 0 2.592456 -1.956367 -0.982482 9 6 0 0.719504 -0.472588 1.546891 10 1 0 -0.331671 -0.492743 1.791564 11 1 0 1.239316 -0.839988 2.424893 12 6 0 1.203427 0.980599 1.255548 13 1 0 2.077422 1.190458 1.863214 14 1 0 0.462038 1.715299 1.531189 15 6 0 -1.591698 -1.008624 -0.167961 16 6 0 -0.469917 -0.741856 -1.095796 17 6 0 -0.309119 0.612336 -1.197412 18 6 0 -1.277031 1.240020 -0.262603 19 8 0 -1.891280 0.207604 0.448034 20 1 0 -0.194892 -1.468097 -1.822765 21 1 0 0.029984 1.154400 -2.047652 22 8 0 -2.180106 -2.010123 0.089163 23 8 0 -1.489595 2.383898 -0.011412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2161549 0.8972640 0.6888397 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 825.4110261060 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= 2.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997888 0.044617 0.001957 0.047174 Ang= 7.45 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) = -605.599355483 A.U. after 16 cycles NFock= 16 Conv=0.75D-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 -0.006288205 -0.003057070 -0.004188993 2 6 -0.000217157 0.000058678 -0.003455577 3 6 -0.005515648 -0.005353816 0.013128998 4 6 0.012089364 0.006749531 -0.001105370 5 1 -0.001381272 0.000206093 -0.000537004 6 1 0.000690090 -0.000353239 -0.000337947 7 1 0.003227002 -0.000365200 -0.001819473 8 1 0.000802051 0.001034610 0.000521969 9 6 -0.000650876 0.000187720 0.002483182 10 1 -0.004628060 -0.000765900 -0.000584663 11 1 -0.001169764 -0.000441500 -0.000139178 12 6 -0.001413040 0.001009774 -0.001394488 13 1 -0.000659084 0.000916982 0.000207481 14 1 0.001388220 0.000758695 -0.002032436 15 6 -0.001139667 0.002643237 -0.000213419 16 6 -0.000318918 0.007723281 0.001616359 17 6 0.003678894 -0.006008671 -0.001403033 18 6 -0.011332342 -0.004882341 0.010949127 19 8 0.009516543 -0.001306064 -0.010499652 20 1 0.000639608 0.000384209 0.000552581 21 1 -0.000094858 0.000591038 0.000006148 22 8 -0.001056403 0.003474769 0.000759737 23 8 0.003833521 -0.003204816 -0.002514350 ------------------------------------------------------------------- Cartesian Forces: Max 0.013128998 RMS 0.004184707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010359425 RMS 0.002150286 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07425 -0.00155 0.00459 0.00566 0.01004 Eigenvalues --- 0.01474 0.01613 0.01873 0.02298 0.02331 Eigenvalues --- 0.02662 0.02818 0.03357 0.04016 0.04118 Eigenvalues --- 0.04439 0.04833 0.04991 0.05260 0.06832 Eigenvalues --- 0.07016 0.07180 0.07343 0.07578 0.08308 Eigenvalues --- 0.08758 0.09035 0.09782 0.10227 0.10829 Eigenvalues --- 0.11489 0.12868 0.13034 0.14260 0.15413 Eigenvalues --- 0.16018 0.19867 0.21380 0.23077 0.24928 Eigenvalues --- 0.25645 0.25728 0.27866 0.28462 0.29386 Eigenvalues --- 0.30195 0.31134 0.33926 0.35635 0.35776 Eigenvalues --- 0.35825 0.35844 0.35885 0.35937 0.36021 Eigenvalues --- 0.36088 0.37069 0.37074 0.47457 0.57955 Eigenvalues --- 0.58161 1.10348 1.111341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R20 R5 1 0.56458 0.55371 0.18373 -0.17610 -0.15394 R1 D67 D75 D3 D4 1 -0.14012 -0.14008 -0.13210 0.12096 0.11815 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01837 -0.14012 0.00227 -0.07425 2 R2 0.00078 -0.00020 0.00017 -0.00155 3 R3 0.00610 0.00214 0.00067 0.00459 4 R4 -0.43798 0.55371 0.00064 0.00566 5 R5 0.02804 -0.15394 0.00118 0.01004 6 R6 0.00091 -0.00008 -0.00589 0.01474 7 R7 -0.00217 0.00581 0.00108 0.01613 8 R8 -0.44040 0.56458 -0.00526 0.01873 9 R9 -0.21579 0.18373 0.00047 0.02298 10 R10 -0.00025 0.00197 -0.00265 0.02331 11 R11 -0.00032 0.00284 0.00077 0.02662 12 R12 0.00054 0.00106 0.00051 0.02818 13 R13 -0.00044 0.00109 -0.00103 0.03357 14 R14 -0.24546 -0.00865 0.00351 0.04016 15 R15 -0.00051 0.00067 -0.00048 0.04118 16 R16 0.00053 -0.00035 0.00084 0.04439 17 R17 -0.00148 0.01300 0.00519 0.04833 18 R18 0.06170 -0.00637 0.00590 0.04991 19 R19 -0.00004 -0.00889 -0.00396 0.05260 20 R20 0.01043 -0.17610 -0.00432 0.06832 21 R21 0.00245 -0.00388 0.00037 0.07016 22 R22 0.00440 0.00805 0.00136 0.07180 23 R23 0.00244 -0.00433 -0.00010 0.07343 24 R24 0.06649 -0.00725 0.00043 0.07578 25 R25 -0.00013 -0.00994 0.00047 0.08308 26 A1 0.05732 0.00075 0.00090 0.08758 27 A2 -0.13990 0.03442 0.00246 0.09035 28 A3 -0.00227 -0.03315 0.00679 0.09782 29 A4 0.05016 0.00911 0.00388 0.10227 30 A5 0.04687 -0.01439 0.00298 0.10829 31 A6 0.03423 -0.06226 0.00056 0.11489 32 A7 0.05089 0.00121 0.00546 0.12868 33 A8 -0.13701 0.03946 0.00167 0.13034 34 A9 0.00304 -0.04464 0.00286 0.14260 35 A10 0.05220 0.00678 -0.00043 0.15413 36 A11 0.04339 -0.01071 -0.00267 0.16018 37 A12 0.02765 -0.05161 -0.00178 0.19867 38 A13 0.04973 0.00671 0.00316 0.21380 39 A14 -0.00953 0.00818 -0.00570 0.23077 40 A15 -0.04102 -0.01508 -0.00081 0.24928 41 A16 0.04337 0.01081 -0.00011 0.25645 42 A17 -0.00608 0.00912 0.00526 0.25728 43 A18 -0.03534 -0.01842 0.00318 0.27866 44 A19 -0.00334 0.01270 0.00288 0.28462 45 A20 -0.00383 -0.00988 0.00021 0.29386 46 A21 0.05551 0.01089 0.00740 0.30195 47 A22 0.00197 -0.00722 0.00901 0.31134 48 A23 -0.04526 0.00371 0.00912 0.33926 49 A24 -0.00616 -0.01316 0.00350 0.35635 50 A25 0.04415 0.02158 -0.00470 0.35776 51 A26 0.00560 -0.01334 0.00015 0.35825 52 A27 -0.00456 0.01388 -0.00019 0.35844 53 A28 -0.00660 -0.01567 0.00005 0.35885 54 A29 -0.03882 0.00106 -0.00247 0.35937 55 A30 0.00030 -0.01126 -0.00047 0.36021 56 A31 -0.07161 0.01478 0.00211 0.36088 57 A32 0.01047 0.01106 -0.00081 0.37069 58 A33 0.06001 -0.02507 -0.00023 0.37074 59 A34 0.03037 -0.03739 -0.00117 0.47457 60 A35 0.03945 -0.00675 0.00633 0.57955 61 A36 0.02837 -0.07560 0.00062 0.58161 62 A37 0.03265 0.01628 0.00021 1.10348 63 A38 -0.12509 0.00639 0.00483 1.11134 64 A39 0.04160 0.03187 0.000001000.00000 65 A40 0.02931 -0.01218 0.000001000.00000 66 A41 0.03304 -0.02816 0.000001000.00000 67 A42 0.03446 -0.06538 0.000001000.00000 68 A43 0.02250 0.01942 0.000001000.00000 69 A44 0.04860 0.03307 0.000001000.00000 70 A45 -0.12509 0.00007 0.000001000.00000 71 A46 -0.06666 0.01142 0.000001000.00000 72 A47 0.00401 0.01113 0.000001000.00000 73 A48 0.05441 -0.02237 0.000001000.00000 74 A49 0.03488 -0.04273 0.000001000.00000 75 D1 0.01691 -0.00276 0.000001000.00000 76 D2 0.01508 -0.00558 0.000001000.00000 77 D3 -0.06036 0.12096 0.000001000.00000 78 D4 -0.06219 0.11815 0.000001000.00000 79 D5 -0.04727 0.03410 0.000001000.00000 80 D6 -0.04910 0.03128 0.000001000.00000 81 D7 0.04581 -0.08404 0.000001000.00000 82 D8 0.04418 -0.09200 0.000001000.00000 83 D9 0.06471 -0.10809 0.000001000.00000 84 D10 -0.02354 0.03177 0.000001000.00000 85 D11 -0.02517 0.02381 0.000001000.00000 86 D12 -0.00464 0.00772 0.000001000.00000 87 D13 0.06142 -0.01491 0.000001000.00000 88 D14 0.05979 -0.02287 0.000001000.00000 89 D15 0.08031 -0.03896 0.000001000.00000 90 D16 0.02746 -0.01977 0.000001000.00000 91 D17 0.07698 -0.01543 0.000001000.00000 92 D18 0.14752 -0.01529 0.000001000.00000 93 D19 -0.03839 -0.01107 0.000001000.00000 94 D20 0.01112 -0.00673 0.000001000.00000 95 D21 0.08167 -0.00659 0.000001000.00000 96 D22 -0.11073 -0.00147 0.000001000.00000 97 D23 -0.06121 0.00287 0.000001000.00000 98 D24 0.00933 0.00301 0.000001000.00000 99 D25 -0.00652 0.00664 0.000001000.00000 100 D26 -0.01716 0.00368 0.000001000.00000 101 D27 0.06301 -0.11084 0.000001000.00000 102 D28 0.05237 -0.11380 0.000001000.00000 103 D29 0.05805 -0.03272 0.000001000.00000 104 D30 0.04742 -0.03568 0.000001000.00000 105 D31 -0.04235 0.10313 0.000001000.00000 106 D32 -0.02292 0.08769 0.000001000.00000 107 D33 -0.02165 0.07367 0.000001000.00000 108 D34 0.02307 -0.00869 0.000001000.00000 109 D35 0.04250 -0.02413 0.000001000.00000 110 D36 0.04376 -0.03815 0.000001000.00000 111 D37 -0.05615 0.02990 0.000001000.00000 112 D38 -0.03671 0.01446 0.000001000.00000 113 D39 -0.03545 0.00044 0.000001000.00000 114 D40 -0.04112 0.00554 0.000001000.00000 115 D41 0.00714 0.01108 0.000001000.00000 116 D42 -0.11184 -0.00285 0.000001000.00000 117 D43 0.02114 -0.00645 0.000001000.00000 118 D44 0.06941 -0.00092 0.000001000.00000 119 D45 -0.04957 -0.01485 0.000001000.00000 120 D46 0.09376 -0.01569 0.000001000.00000 121 D47 0.14203 -0.01015 0.000001000.00000 122 D48 0.02305 -0.02408 0.000001000.00000 123 D49 -0.01005 -0.00192 0.000001000.00000 124 D50 -0.00348 0.00543 0.000001000.00000 125 D51 -0.00166 -0.00061 0.000001000.00000 126 D52 0.00491 0.00675 0.000001000.00000 127 D53 -0.00927 0.00416 0.000001000.00000 128 D54 -0.03804 0.01768 0.000001000.00000 129 D55 -0.01121 0.04076 0.000001000.00000 130 D56 -0.01244 -0.02442 0.000001000.00000 131 D57 -0.04121 -0.01090 0.000001000.00000 132 D58 -0.01438 0.01219 0.000001000.00000 133 D59 0.01453 -0.00987 0.000001000.00000 134 D60 -0.01424 0.00365 0.000001000.00000 135 D61 0.01259 0.02673 0.000001000.00000 136 D62 -0.03944 0.03438 0.000001000.00000 137 D63 -0.09712 0.05262 0.000001000.00000 138 D64 -0.00173 -0.07465 0.000001000.00000 139 D65 0.05682 -0.03106 0.000001000.00000 140 D66 -0.00086 -0.01281 0.000001000.00000 141 D67 0.09453 -0.14008 0.000001000.00000 142 D68 0.17262 -0.07499 0.000001000.00000 143 D69 0.08708 -0.01677 0.000001000.00000 144 D70 -0.00350 -0.01171 0.000001000.00000 145 D71 -0.06307 0.01695 0.000001000.00000 146 D72 0.08960 -0.09367 0.000001000.00000 147 D73 0.05557 -0.05013 0.000001000.00000 148 D74 -0.00400 -0.02148 0.000001000.00000 149 D75 0.14867 -0.13210 0.000001000.00000 150 D76 -0.09817 0.07949 0.000001000.00000 151 D77 -0.15773 0.10814 0.000001000.00000 152 D78 -0.00506 -0.00248 0.000001000.00000 153 D79 0.05621 -0.00019 0.000001000.00000 154 D80 -0.03823 0.00051 0.000001000.00000 155 D81 0.10930 -0.01876 0.000001000.00000 156 D82 0.01485 -0.01805 0.000001000.00000 157 D83 0.02383 0.09279 0.000001000.00000 158 D84 -0.07061 0.09350 0.000001000.00000 159 D85 -0.17904 0.06088 0.000001000.00000 160 D86 -0.09267 0.05817 0.000001000.00000 RFO step: Lambda0=6.952867889D-05 Lambda=-7.34757322D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08384966 RMS(Int)= 0.00452783 Iteration 2 RMS(Cart)= 0.00449673 RMS(Int)= 0.00137039 Iteration 3 RMS(Cart)= 0.00001968 RMS(Int)= 0.00137030 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00137030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61496 -0.01036 0.00000 -0.02955 -0.02907 2.58589 R2 2.03012 0.00002 0.00000 0.00040 0.00040 2.03052 R3 2.87608 -0.00029 0.00000 -0.00246 -0.00268 2.87340 R4 4.28490 0.00237 0.00000 -0.04190 -0.04216 4.24274 R5 2.59632 -0.00566 0.00000 -0.01098 -0.00960 2.58672 R6 2.02839 0.00045 0.00000 0.00097 0.00097 2.02936 R7 2.87380 -0.00196 0.00000 -0.01608 -0.01662 2.85718 R8 4.29425 0.00088 0.00000 -0.03137 -0.03151 4.26274 R9 2.63096 0.00343 0.00000 0.00623 0.00815 2.63910 R10 2.02769 -0.00034 0.00000 -0.00096 -0.00096 2.02673 R11 2.02858 -0.00019 0.00000 -0.00111 -0.00111 2.02747 R12 2.03989 -0.00469 0.00000 -0.01464 -0.01464 2.02525 R13 2.04935 0.00037 0.00000 0.00070 0.00070 2.05005 R14 2.94629 -0.00062 0.00000 0.00018 -0.00092 2.94537 R15 2.05030 0.00042 0.00000 0.00139 0.00139 2.05169 R16 2.04005 -0.00004 0.00000 0.00243 0.00243 2.04247 R17 2.79682 0.00002 0.00000 -0.00499 -0.00543 2.79139 R18 2.63778 0.00318 0.00000 0.00778 0.00811 2.64590 R19 2.24817 0.00296 0.00000 0.00331 0.00331 2.25148 R20 2.58417 0.00933 0.00000 0.03010 0.02837 2.61254 R21 2.01018 -0.00047 0.00000 -0.00181 -0.00181 2.00837 R22 2.80591 0.00030 0.00000 -0.00015 -0.00006 2.80586 R23 2.01035 -0.00039 0.00000 -0.00124 -0.00124 2.00911 R24 2.63763 0.00239 0.00000 0.00572 0.00641 2.64404 R25 2.24928 0.00310 0.00000 0.00445 0.00445 2.25373 A1 2.09736 -0.00019 0.00000 -0.00201 -0.00154 2.09582 A2 2.09913 -0.00103 0.00000 0.00459 0.00457 2.10370 A3 1.63044 -0.00201 0.00000 -0.05160 -0.05271 1.57773 A4 2.01422 0.00090 0.00000 0.00570 0.00505 2.01927 A5 1.72248 -0.00057 0.00000 0.00243 0.00262 1.72510 A6 1.71813 0.00342 0.00000 0.03016 0.03072 1.74885 A7 2.08710 0.00072 0.00000 0.00684 0.00711 2.09421 A8 2.08022 -0.00255 0.00000 -0.04073 -0.04109 2.03913 A9 1.66022 -0.00129 0.00000 0.02430 0.02444 1.68466 A10 2.02819 0.00158 0.00000 0.02143 0.02118 2.04938 A11 1.73486 -0.00157 0.00000 -0.01837 -0.01810 1.71675 A12 1.71071 0.00341 0.00000 0.02096 0.02109 1.73180 A13 2.07277 0.00120 0.00000 0.00184 -0.00268 2.07009 A14 2.11366 -0.00187 0.00000 -0.01812 -0.02377 2.08989 A15 2.09058 0.00037 0.00000 -0.00380 -0.01004 2.08054 A16 2.07058 0.00117 0.00000 0.01306 0.01104 2.08161 A17 2.09632 -0.00184 0.00000 -0.00539 -0.00745 2.08887 A18 2.08013 0.00116 0.00000 0.02128 0.01950 2.09962 A19 1.96078 -0.00040 0.00000 -0.01720 -0.01671 1.94408 A20 1.85052 0.00035 0.00000 0.01791 0.01795 1.86847 A21 1.95845 0.00014 0.00000 0.00202 0.00070 1.95915 A22 1.85139 0.00019 0.00000 0.00270 0.00268 1.85408 A23 1.94122 -0.00038 0.00000 -0.01249 -0.01273 1.92849 A24 1.89471 0.00016 0.00000 0.00983 0.01047 1.90518 A25 1.95618 0.00080 0.00000 -0.00552 -0.00751 1.94867 A26 1.84537 -0.00019 0.00000 -0.00530 -0.00459 1.84078 A27 1.94639 -0.00047 0.00000 -0.01016 -0.00968 1.93672 A28 1.90250 -0.00107 0.00000 -0.00593 -0.00538 1.89712 A29 1.95353 -0.00010 0.00000 0.00629 0.00674 1.96027 A30 1.85311 0.00102 0.00000 0.02152 0.02122 1.87433 A31 1.85697 -0.00154 0.00000 -0.00553 -0.00911 1.84785 A32 2.29442 -0.00040 0.00000 -0.00333 -0.00154 2.29289 A33 2.13171 0.00197 0.00000 0.00873 0.01048 2.14219 A34 1.61171 0.00480 0.00000 0.03961 0.04158 1.65329 A35 1.84570 -0.00084 0.00000 -0.02506 -0.02727 1.81843 A36 1.64390 -0.00222 0.00000 -0.00413 -0.00353 1.64037 A37 1.89041 -0.00039 0.00000 0.00729 0.00647 1.89689 A38 2.09594 -0.00133 0.00000 -0.00558 -0.00492 2.09102 A39 2.20794 0.00117 0.00000 -0.00435 -0.00438 2.20356 A40 1.88077 -0.00129 0.00000 0.00716 0.00464 1.88541 A41 1.75356 0.00218 0.00000 0.05314 0.05497 1.80853 A42 1.52932 -0.00073 0.00000 -0.04160 -0.04085 1.48847 A43 1.87045 0.00106 0.00000 0.00392 0.00226 1.87271 A44 2.21612 0.00053 0.00000 -0.00202 -0.00192 2.21420 A45 2.08928 -0.00165 0.00000 -0.00772 -0.00642 2.08286 A46 1.86997 -0.00230 0.00000 -0.00275 -0.00978 1.86019 A47 2.28569 0.00062 0.00000 0.00502 0.00179 2.28747 A48 2.12328 0.00222 0.00000 0.01281 0.00973 2.13301 A49 1.90218 0.00444 0.00000 0.03541 0.03198 1.93417 D1 2.91046 0.00189 0.00000 0.06692 0.06673 2.97720 D2 0.05676 -0.00022 0.00000 -0.04911 -0.04863 0.00813 D3 -0.64910 0.00122 0.00000 0.09099 0.09077 -0.55833 D4 2.78038 -0.00089 0.00000 -0.02503 -0.02459 2.75578 D5 1.12830 0.00382 0.00000 0.09578 0.09546 1.22375 D6 -1.72541 0.00170 0.00000 -0.02025 -0.01990 -1.74531 D7 2.64013 0.00043 0.00000 -0.10278 -0.10304 2.53709 D8 -1.62821 0.00066 0.00000 -0.09778 -0.09800 -1.72621 D9 0.43753 0.00115 0.00000 -0.07369 -0.07348 0.36406 D10 -0.90046 -0.00043 0.00000 -0.08156 -0.08152 -0.98198 D11 1.11438 -0.00021 0.00000 -0.07656 -0.07648 1.03790 D12 -3.10306 0.00028 0.00000 -0.05247 -0.05196 3.12817 D13 0.91230 0.00096 0.00000 -0.06139 -0.06057 0.85173 D14 2.92714 0.00119 0.00000 -0.05639 -0.05553 2.87160 D15 -1.29030 0.00168 0.00000 -0.03229 -0.03101 -1.32131 D16 -3.12023 -0.00081 0.00000 -0.11274 -0.11044 3.05252 D17 -1.20434 0.00017 0.00000 -0.09627 -0.09534 -1.29968 D18 1.06150 0.00021 0.00000 -0.11107 -0.11002 0.95149 D19 1.04714 -0.00008 0.00000 -0.09999 -0.09868 0.94846 D20 2.96303 0.00089 0.00000 -0.08352 -0.08358 2.87945 D21 -1.05431 0.00093 0.00000 -0.09831 -0.09826 -1.15258 D22 -1.00329 -0.00174 0.00000 -0.11405 -0.11269 -1.11598 D23 0.91259 -0.00076 0.00000 -0.09758 -0.09759 0.81500 D24 -3.10475 -0.00072 0.00000 -0.11237 -0.11227 3.06616 D25 -3.02886 0.00211 0.00000 0.09727 0.09685 -2.93201 D26 -0.00671 -0.00073 0.00000 -0.09641 -0.09564 -0.10235 D27 0.56659 0.00232 0.00000 0.12220 0.12123 0.68782 D28 -2.69445 -0.00052 0.00000 -0.07149 -0.07126 -2.76571 D29 -1.21626 -0.00034 0.00000 0.09207 0.09228 -1.12398 D30 1.80589 -0.00318 0.00000 -0.10162 -0.10021 1.70568 D31 -0.70801 0.00067 0.00000 -0.10180 -0.10162 -0.80963 D32 1.36273 -0.00030 0.00000 -0.11522 -0.11487 1.24786 D33 -2.91381 0.00055 0.00000 -0.09778 -0.09717 -3.01098 D34 2.87251 0.00105 0.00000 -0.07469 -0.07485 2.79766 D35 -1.33993 0.00007 0.00000 -0.08811 -0.08810 -1.42803 D36 0.66671 0.00093 0.00000 -0.07067 -0.07040 0.59631 D37 1.04578 0.00056 0.00000 -0.07093 -0.07186 0.97392 D38 3.11652 -0.00042 0.00000 -0.08434 -0.08511 3.03142 D39 -1.16002 0.00044 0.00000 -0.06690 -0.06741 -1.22743 D40 0.81273 -0.00001 0.00000 -0.09894 -0.09889 0.71384 D41 2.76728 0.00164 0.00000 -0.06996 -0.07047 2.69681 D42 -1.42529 -0.00004 0.00000 -0.08261 -0.08292 -1.50821 D43 2.92715 0.00009 0.00000 -0.08961 -0.08942 2.83772 D44 -1.40148 0.00175 0.00000 -0.06063 -0.06101 -1.46249 D45 0.68913 0.00006 0.00000 -0.07328 -0.07345 0.61567 D46 -1.28987 0.00225 0.00000 -0.06629 -0.06645 -1.35632 D47 0.66468 0.00391 0.00000 -0.03730 -0.03803 0.62665 D48 2.75529 0.00222 0.00000 -0.04996 -0.05048 2.70482 D49 0.12847 -0.00289 0.00000 -0.11325 -0.11373 0.01474 D50 2.98489 -0.00130 0.00000 -0.00278 -0.00217 2.98272 D51 -2.89529 0.00007 0.00000 0.07883 0.07868 -2.81661 D52 -0.03887 0.00166 0.00000 0.18930 0.19024 0.15137 D53 0.20151 -0.00110 0.00000 0.07976 0.08016 0.28167 D54 -1.83515 -0.00066 0.00000 0.09325 0.09344 -1.74171 D55 2.40343 -0.00118 0.00000 0.06676 0.06660 2.47004 D56 -2.01166 -0.00038 0.00000 0.11119 0.11169 -1.89997 D57 2.23487 0.00006 0.00000 0.12468 0.12497 2.35984 D58 0.19027 -0.00046 0.00000 0.09819 0.09813 0.28840 D59 2.24094 -0.00049 0.00000 0.10910 0.10947 2.35041 D60 0.20429 -0.00005 0.00000 0.12259 0.12275 0.32703 D61 -1.84032 -0.00057 0.00000 0.09610 0.09591 -1.74441 D62 1.68033 0.00304 0.00000 0.02770 0.02612 1.70644 D63 -0.19488 0.00226 0.00000 0.03903 0.03881 -0.15606 D64 -2.92365 0.00314 0.00000 0.04559 0.04581 -2.87785 D65 -1.44749 0.00071 0.00000 0.03833 0.03686 -1.41063 D66 2.96049 -0.00006 0.00000 0.04966 0.04956 3.01005 D67 0.23172 0.00082 0.00000 0.05621 0.05655 0.28826 D68 0.25456 -0.00415 0.00000 -0.13253 -0.13378 0.12078 D69 -2.89922 -0.00212 0.00000 -0.14204 -0.14347 -3.04269 D70 0.22643 -0.00118 0.00000 0.09574 0.09610 0.32254 D71 -1.64769 -0.00356 0.00000 0.03084 0.03037 -1.61732 D72 1.98497 -0.00297 0.00000 0.04511 0.04472 2.02969 D73 1.93579 0.00368 0.00000 0.13253 0.13367 2.06946 D74 0.06166 0.00130 0.00000 0.06763 0.06794 0.12960 D75 -2.58887 0.00189 0.00000 0.08190 0.08229 -2.50658 D76 -1.65236 0.00194 0.00000 0.12536 0.12622 -1.52615 D77 2.75670 -0.00044 0.00000 0.06045 0.06049 2.81718 D78 0.10617 0.00014 0.00000 0.07473 0.07484 0.18101 D79 -1.86960 -0.00400 0.00000 -0.18117 -0.17865 -2.04825 D80 1.17191 0.00247 0.00000 -0.00333 -0.00192 1.16999 D81 0.09291 -0.00418 0.00000 -0.15021 -0.14905 -0.05614 D82 3.13441 0.00229 0.00000 0.02763 0.02768 -3.12109 D83 2.78586 -0.00406 0.00000 -0.16167 -0.16087 2.62499 D84 -0.45582 0.00240 0.00000 0.01617 0.01587 -0.43995 D85 -0.21923 0.00511 0.00000 0.17359 0.17490 -0.04433 D86 3.01112 -0.00055 0.00000 0.01631 0.01785 3.02897 Item Value Threshold Converged? Maximum Force 0.010359 0.000450 NO RMS Force 0.002150 0.000300 NO Maximum Displacement 0.351933 0.001800 NO RMS Displacement 0.083701 0.001200 NO Predicted change in Energy=-4.816776D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948251 1.311867 0.110878 2 6 0 -1.109022 -1.397925 -0.076513 3 6 0 -1.974556 -0.633998 -0.812023 4 6 0 -1.894833 0.756265 -0.706310 5 1 0 -0.772927 2.371746 0.089039 6 1 0 -1.015281 -2.448398 -0.278905 7 1 0 -2.486366 -1.066683 -1.649334 8 1 0 -2.454845 1.382840 -1.373304 9 6 0 -0.504342 0.596136 1.376860 10 1 0 0.535477 0.762739 1.575853 11 1 0 -1.046700 1.044347 2.202590 12 6 0 -0.813298 -0.930861 1.330755 13 1 0 -1.721331 -1.119428 1.895272 14 1 0 -0.026600 -1.522407 1.777267 15 6 0 1.756968 1.341406 -0.560052 16 6 0 0.672995 0.664762 -1.301060 17 6 0 0.778645 -0.698051 -1.093995 18 6 0 1.828773 -0.908262 -0.065569 19 8 0 2.351041 0.354338 0.235678 20 1 0 0.231850 1.140220 -2.142986 21 1 0 0.579156 -1.467780 -1.799727 22 8 0 2.113104 2.478316 -0.549398 23 8 0 2.269556 -1.908781 0.410899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.721017 0.000000 3 C 2.385674 1.368835 0.000000 4 C 1.368396 2.377956 1.396554 0.000000 5 H 1.074503 3.788242 3.360107 2.121563 0.000000 6 H 3.781008 1.073893 2.120489 3.350545 4.840238 7 H 3.334912 2.116733 1.072498 2.135964 4.216705 8 H 2.116048 3.350456 2.147871 1.072889 2.438283 9 C 1.520538 2.540513 2.909634 2.509722 2.209844 10 H 2.156187 3.178547 3.735384 3.333874 2.551752 11 H 2.111047 3.341090 3.572906 3.043686 2.510785 12 C 2.556588 1.511954 2.455229 2.857578 3.528555 13 H 3.113344 2.083367 2.762103 3.211939 4.043543 14 H 3.414587 2.150264 3.359796 3.853673 4.309472 15 C 2.787334 3.993951 4.229656 3.701275 2.807720 16 C 2.245162 2.988273 2.989225 2.637393 2.633792 17 C 2.910955 2.255744 2.768344 3.068032 3.637389 18 C 3.559770 2.978343 3.885580 4.128734 4.189414 19 O 3.437698 3.891006 4.559088 4.367647 3.721642 20 H 2.549903 3.537009 3.128505 2.595042 2.740103 21 H 3.702678 2.413357 2.862202 3.501794 4.487485 22 O 3.341925 5.062703 5.144360 4.365048 2.957725 23 O 4.562551 3.451570 4.597075 5.068803 5.261484 6 7 8 9 10 6 H 0.000000 7 H 2.439529 0.000000 8 H 4.236560 2.465228 0.000000 9 C 3.503113 3.981360 3.462190 0.000000 10 H 4.019500 4.783319 4.245477 1.071718 0.000000 11 H 4.284632 4.622380 3.858040 1.084839 1.724931 12 C 2.221423 3.420312 3.919161 1.558621 2.178887 13 H 2.644185 3.626608 4.181265 2.166327 2.955971 14 H 2.462274 4.242608 4.925742 2.208345 2.361862 15 C 4.703938 4.999131 4.289809 3.069296 2.527644 16 C 3.686033 3.619496 3.210022 2.926104 2.881864 17 C 2.635576 3.332355 3.855331 3.070195 3.053052 18 C 3.241323 4.599329 5.030775 3.128456 2.675653 19 O 4.410471 5.382664 5.171381 3.084473 2.293280 20 H 4.231822 3.535931 2.805282 3.636938 3.750259 21 H 2.411792 3.095306 4.184858 3.940104 4.046191 22 O 5.842301 5.910330 4.769177 3.755542 3.154172 23 O 3.399584 5.250950 6.028111 3.860337 3.391337 11 12 13 14 15 11 H 0.000000 12 C 2.171640 0.000000 13 H 2.287245 1.085707 0.000000 14 H 2.794589 1.080830 1.745975 0.000000 15 C 3.947277 3.917221 4.917610 4.104340 0.000000 16 C 3.921352 3.417825 4.374090 3.840474 1.477139 17 C 4.151543 2.909965 3.919586 3.093886 2.324134 18 C 4.150369 2.988439 4.061123 2.686192 2.304491 19 O 3.986164 3.586638 4.637936 3.398801 1.400148 20 H 4.530774 4.177151 5.022793 4.746026 2.207293 21 H 4.997273 3.468015 4.366533 3.628335 3.288703 22 O 4.428777 4.870451 5.798540 5.098774 1.191432 23 O 4.788389 3.362506 4.330545 2.699737 3.430629 16 17 18 19 20 16 C 0.000000 17 C 1.382496 0.000000 18 C 2.310122 1.484795 0.000000 19 O 2.296469 2.312570 1.399168 0.000000 20 H 1.062784 2.186003 3.325974 3.281254 0.000000 21 H 2.192079 1.063173 2.209504 3.256158 2.653321 22 O 2.434726 3.488076 3.432761 2.276894 2.805199 23 O 3.478927 2.439957 1.192624 2.271354 4.468891 21 22 23 21 H 0.000000 22 O 4.414521 0.000000 23 O 2.817588 4.493693 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971911 -1.421051 0.532993 2 6 0 1.761823 1.037757 -0.323882 3 6 0 2.384629 -0.069334 -0.833949 4 6 0 1.982507 -1.329147 -0.385026 5 1 0 0.549245 -2.378931 0.774606 6 1 0 1.910326 1.996816 -0.783661 7 1 0 2.943253 0.007401 -1.746257 8 1 0 2.344803 -2.216582 -0.866991 9 6 0 0.772475 -0.330896 1.574061 10 1 0 -0.266264 -0.186918 1.795125 11 1 0 1.232386 -0.680018 2.492469 12 6 0 1.432343 1.016467 1.151582 13 1 0 2.385473 1.112497 1.662545 14 1 0 0.831101 1.871698 1.425957 15 6 0 -1.692320 -0.959254 -0.143649 16 6 0 -0.516006 -0.768247 -1.016426 17 6 0 -0.285078 0.587451 -1.158029 18 6 0 -1.204164 1.291349 -0.228285 19 8 0 -1.995876 0.306436 0.372390 20 1 0 -0.241664 -1.528040 -1.707050 21 1 0 0.056887 1.088429 -2.031195 22 8 0 -2.307118 -1.937732 0.146378 23 8 0 -1.371290 2.454181 -0.022754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2188251 0.8788000 0.6720200 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 822.0410150609 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= 3.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999148 0.026656 -0.009932 0.029899 Ang= 4.73 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) = -605.598990615 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003999305 0.001975005 0.000811823 2 6 -0.000481182 -0.000580001 0.001040127 3 6 0.004774526 0.003196362 -0.011456402 4 6 -0.013533559 -0.001871767 0.005220239 5 1 -0.000342699 -0.000165022 -0.000604760 6 1 -0.000790221 0.000209784 0.001357396 7 1 -0.003112559 0.000374674 0.000447654 8 1 0.002066937 -0.001168905 -0.002928613 9 6 0.000093848 -0.003207338 -0.000425613 10 1 0.004180789 0.002085615 0.000603423 11 1 -0.001194815 -0.000919465 -0.000878074 12 6 0.000196994 0.000047900 0.002725937 13 1 0.001562414 -0.000324169 0.001519004 14 1 0.001554578 0.003101396 0.000035917 15 6 -0.001828425 -0.003741423 0.004636028 16 6 -0.001695625 -0.006637606 0.002266374 17 6 -0.004276176 0.004286041 0.002088545 18 6 0.008619407 -0.000640739 -0.012695582 19 8 0.001622780 0.002701846 0.004350837 20 1 0.002613092 -0.000086999 -0.001432673 21 1 -0.000205312 0.000240485 -0.000705852 22 8 0.000466917 -0.001893131 0.000654265 23 8 -0.004291014 0.003017457 0.003369998 ------------------------------------------------------------------- Cartesian Forces: Max 0.013533559 RMS 0.003685022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007041218 RMS 0.001721175 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 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 --- -0.07439 -0.00054 0.00524 0.00570 0.01003 Eigenvalues --- 0.01604 0.01667 0.02009 0.02295 0.02422 Eigenvalues --- 0.02656 0.02882 0.03416 0.03997 0.04159 Eigenvalues --- 0.04459 0.04849 0.05081 0.05378 0.06793 Eigenvalues --- 0.06993 0.07113 0.07375 0.07555 0.08253 Eigenvalues --- 0.08668 0.08891 0.09833 0.09987 0.10634 Eigenvalues --- 0.11485 0.12847 0.13445 0.14269 0.15420 Eigenvalues --- 0.15933 0.19753 0.21447 0.23014 0.24958 Eigenvalues --- 0.25551 0.25799 0.27805 0.28504 0.29498 Eigenvalues --- 0.30307 0.31355 0.34236 0.35663 0.35824 Eigenvalues --- 0.35829 0.35844 0.35885 0.35959 0.36022 Eigenvalues --- 0.36111 0.37074 0.37076 0.47441 0.57970 Eigenvalues --- 0.58528 1.10350 1.111581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R20 R5 1 0.56529 0.55165 0.18479 -0.17457 -0.15437 D67 R1 D75 D3 D4 1 -0.14031 -0.14027 -0.13426 0.11923 0.11638 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01579 -0.14027 -0.00018 -0.07439 2 R2 0.00061 -0.00017 -0.00190 -0.00054 3 R3 0.00897 0.00078 -0.00164 0.00524 4 R4 -0.42122 0.55165 -0.00003 0.00570 5 R5 0.02252 -0.15437 0.00461 0.01003 6 R6 0.00068 -0.00002 -0.00022 0.01604 7 R7 -0.00366 0.00600 0.00267 0.01667 8 R8 -0.42782 0.56529 0.00227 0.02009 9 R9 -0.22205 0.18479 -0.00096 0.02295 10 R10 -0.00014 0.00188 0.00253 0.02422 11 R11 -0.00019 0.00284 0.00039 0.02656 12 R12 0.00133 0.00068 -0.00189 0.02882 13 R13 -0.00039 0.00114 0.00061 0.03416 14 R14 -0.24940 -0.01001 0.00008 0.03997 15 R15 -0.00049 0.00071 0.00233 0.04159 16 R16 0.00028 -0.00031 -0.00015 0.04459 17 R17 -0.00170 0.01310 -0.00119 0.04849 18 R18 0.06043 -0.00607 -0.00176 0.05081 19 R19 -0.00024 -0.00881 -0.00377 0.05378 20 R20 0.00587 -0.17457 0.00111 0.06793 21 R21 0.00209 -0.00388 -0.00085 0.06993 22 R22 0.00505 0.00770 -0.00044 0.07113 23 R23 0.00204 -0.00436 -0.00015 0.07375 24 R24 0.06553 -0.00718 0.00143 0.07555 25 R25 -0.00037 -0.00983 0.00325 0.08253 26 A1 0.06115 0.00026 -0.00121 0.08668 27 A2 -0.14144 0.03213 -0.00242 0.08891 28 A3 0.00250 -0.03362 0.00451 0.09833 29 A4 0.05099 0.00919 -0.00164 0.09987 30 A5 0.04341 -0.01336 0.00020 0.10634 31 A6 0.02812 -0.06198 0.00075 0.11485 32 A7 0.04956 0.00270 -0.00385 0.12847 33 A8 -0.13327 0.04272 -0.00295 0.13445 34 A9 0.00018 -0.04759 -0.00142 0.14269 35 A10 0.05274 0.00590 0.00089 0.15420 36 A11 0.04166 -0.01137 0.00252 0.15933 37 A12 0.02261 -0.05046 -0.00038 0.19753 38 A13 0.05143 0.00788 -0.00382 0.21447 39 A14 -0.01005 0.00687 0.00059 0.23014 40 A15 -0.04068 -0.01451 -0.00042 0.24958 41 A16 0.04404 0.01113 -0.00061 0.25551 42 A17 -0.00449 0.00868 -0.00452 0.25799 43 A18 -0.04017 -0.01908 0.00079 0.27805 44 A19 0.00146 0.01294 0.00010 0.28504 45 A20 -0.00964 -0.00849 0.00082 0.29498 46 A21 0.05799 0.00900 -0.00426 0.30307 47 A22 0.00180 -0.00725 -0.00844 0.31355 48 A23 -0.04614 0.00457 -0.00982 0.34236 49 A24 -0.00754 -0.01283 -0.00301 0.35663 50 A25 0.04136 0.02641 -0.00187 0.35824 51 A26 0.01004 -0.01529 0.00433 0.35829 52 A27 -0.00517 0.01306 0.00001 0.35844 53 A28 -0.00696 -0.01624 -0.00038 0.35885 54 A29 -0.03610 -0.00027 0.00344 0.35959 55 A30 -0.00199 -0.01106 0.00060 0.36022 56 A31 -0.06676 0.01325 -0.00385 0.36111 57 A32 0.00758 0.01183 0.00025 0.37074 58 A33 0.05711 -0.02368 0.00186 0.37076 59 A34 0.01976 -0.03419 0.00109 0.47441 60 A35 0.04217 -0.00763 -0.00395 0.57970 61 A36 0.03077 -0.07812 -0.00200 0.58528 62 A37 0.03745 0.01444 -0.00086 1.10350 63 A38 -0.13073 0.00811 -0.00364 1.11158 64 A39 0.04515 0.03313 0.000001000.00000 65 A40 0.02665 -0.01071 0.000001000.00000 66 A41 0.02718 -0.03130 0.000001000.00000 67 A42 0.03466 -0.06478 0.000001000.00000 68 A43 0.02413 0.01998 0.000001000.00000 69 A44 0.05373 0.03206 0.000001000.00000 70 A45 -0.12874 0.00239 0.000001000.00000 71 A46 -0.05517 0.00825 0.000001000.00000 72 A47 0.00707 0.01215 0.000001000.00000 73 A48 0.05538 -0.02057 0.000001000.00000 74 A49 0.04330 -0.04666 0.000001000.00000 75 D1 0.00951 -0.00457 0.000001000.00000 76 D2 0.01754 -0.00742 0.000001000.00000 77 D3 -0.06483 0.11923 0.000001000.00000 78 D4 -0.05680 0.11638 0.000001000.00000 79 D5 -0.04935 0.03076 0.000001000.00000 80 D6 -0.04133 0.02790 0.000001000.00000 81 D7 0.04893 -0.08533 0.000001000.00000 82 D8 0.04623 -0.09210 0.000001000.00000 83 D9 0.06480 -0.10808 0.000001000.00000 84 D10 -0.01767 0.03106 0.000001000.00000 85 D11 -0.02036 0.02429 0.000001000.00000 86 D12 -0.00180 0.00831 0.000001000.00000 87 D13 0.06390 -0.01533 0.000001000.00000 88 D14 0.06121 -0.02210 0.000001000.00000 89 D15 0.07977 -0.03808 0.000001000.00000 90 D16 0.02953 -0.02061 0.000001000.00000 91 D17 0.08245 -0.01719 0.000001000.00000 92 D18 0.15503 -0.01371 0.000001000.00000 93 D19 -0.03746 -0.01333 0.000001000.00000 94 D20 0.01547 -0.00991 0.000001000.00000 95 D21 0.08805 -0.00644 0.000001000.00000 96 D22 -0.11131 -0.00221 0.000001000.00000 97 D23 -0.05838 0.00122 0.000001000.00000 98 D24 0.01419 0.00469 0.000001000.00000 99 D25 -0.00839 0.00338 0.000001000.00000 100 D26 -0.01308 0.00164 0.000001000.00000 101 D27 0.04751 -0.11258 0.000001000.00000 102 D28 0.04282 -0.11433 0.000001000.00000 103 D29 0.05375 -0.03895 0.000001000.00000 104 D30 0.04905 -0.04069 0.000001000.00000 105 D31 -0.02909 0.10149 0.000001000.00000 106 D32 -0.00980 0.08677 0.000001000.00000 107 D33 -0.00907 0.07159 0.000001000.00000 108 D34 0.02448 -0.01018 0.000001000.00000 109 D35 0.04377 -0.02491 0.000001000.00000 110 D36 0.04450 -0.04008 0.000001000.00000 111 D37 -0.05310 0.03045 0.000001000.00000 112 D38 -0.03380 0.01573 0.000001000.00000 113 D39 -0.03308 0.00056 0.000001000.00000 114 D40 -0.03708 0.00363 0.000001000.00000 115 D41 0.01351 0.00737 0.000001000.00000 116 D42 -0.10995 -0.00642 0.000001000.00000 117 D43 0.02367 -0.00772 0.000001000.00000 118 D44 0.07425 -0.00398 0.000001000.00000 119 D45 -0.04920 -0.01777 0.000001000.00000 120 D46 0.09606 -0.01783 0.000001000.00000 121 D47 0.14664 -0.01409 0.000001000.00000 122 D48 0.02318 -0.02788 0.000001000.00000 123 D49 -0.00574 -0.00262 0.000001000.00000 124 D50 -0.01015 0.00308 0.000001000.00000 125 D51 -0.00652 -0.00475 0.000001000.00000 126 D52 -0.01093 0.00095 0.000001000.00000 127 D53 -0.00506 0.00055 0.000001000.00000 128 D54 -0.03661 0.01398 0.000001000.00000 129 D55 -0.00756 0.03848 0.000001000.00000 130 D56 -0.01492 -0.02658 0.000001000.00000 131 D57 -0.04647 -0.01316 0.000001000.00000 132 D58 -0.01742 0.01134 0.000001000.00000 133 D59 0.01385 -0.01284 0.000001000.00000 134 D60 -0.01770 0.00058 0.000001000.00000 135 D61 0.01134 0.02508 0.000001000.00000 136 D62 -0.04562 0.03547 0.000001000.00000 137 D63 -0.10533 0.05386 0.000001000.00000 138 D64 -0.01875 -0.07423 0.000001000.00000 139 D65 0.05169 -0.03060 0.000001000.00000 140 D66 -0.00803 -0.01222 0.000001000.00000 141 D67 0.07855 -0.14031 0.000001000.00000 142 D68 0.18990 -0.07372 0.000001000.00000 143 D69 0.10244 -0.01422 0.000001000.00000 144 D70 -0.00071 -0.01777 0.000001000.00000 145 D71 -0.05548 0.01370 0.000001000.00000 146 D72 0.08965 -0.09819 0.000001000.00000 147 D73 0.04932 -0.05385 0.000001000.00000 148 D74 -0.00545 -0.02237 0.000001000.00000 149 D75 0.13968 -0.13426 0.000001000.00000 150 D76 -0.09805 0.07661 0.000001000.00000 151 D77 -0.15282 0.10809 0.000001000.00000 152 D78 -0.00769 -0.00380 0.000001000.00000 153 D79 0.07366 -0.00279 0.000001000.00000 154 D80 -0.03918 0.00089 0.000001000.00000 155 D81 0.12559 -0.02080 0.000001000.00000 156 D82 0.01275 -0.01712 0.000001000.00000 157 D83 0.05137 0.09075 0.000001000.00000 158 D84 -0.06146 0.09443 0.000001000.00000 159 D85 -0.19974 0.05712 0.000001000.00000 160 D86 -0.10121 0.05546 0.000001000.00000 RFO step: Lambda0=4.529939929D-07 Lambda=-5.36063002D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12690961 RMS(Int)= 0.00600430 Iteration 2 RMS(Cart)= 0.00784731 RMS(Int)= 0.00158779 Iteration 3 RMS(Cart)= 0.00002069 RMS(Int)= 0.00158769 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00158769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58589 0.00679 0.00000 0.00639 0.00735 2.59325 R2 2.03052 -0.00021 0.00000 -0.00050 -0.00050 2.03001 R3 2.87340 0.00005 0.00000 -0.00096 -0.00099 2.87241 R4 4.24274 -0.00034 0.00000 0.01770 0.01733 4.26007 R5 2.58672 0.00607 0.00000 0.00234 0.00278 2.58950 R6 2.02936 -0.00053 0.00000 0.00002 0.00002 2.02938 R7 2.85718 0.00433 0.00000 0.00927 0.00910 2.86627 R8 4.26274 -0.00030 0.00000 0.01124 0.01088 4.27362 R9 2.63910 -0.00178 0.00000 -0.00396 -0.00251 2.63660 R10 2.02673 0.00098 0.00000 0.00071 0.00071 2.02743 R11 2.02747 0.00006 0.00000 0.00046 0.00046 2.02792 R12 2.02525 0.00449 0.00000 0.00913 0.00913 2.03439 R13 2.05005 -0.00045 0.00000 -0.00014 -0.00014 2.04991 R14 2.94537 -0.00295 0.00000 0.00019 -0.00009 2.94527 R15 2.05169 -0.00046 0.00000 -0.00111 -0.00111 2.05058 R16 2.04247 -0.00055 0.00000 -0.00256 -0.00256 2.03991 R17 2.79139 0.00201 0.00000 0.00533 0.00547 2.79685 R18 2.64590 -0.00250 0.00000 -0.00487 -0.00434 2.64155 R19 2.25148 -0.00166 0.00000 -0.00086 -0.00086 2.25063 R20 2.61254 -0.00704 0.00000 -0.00977 -0.01137 2.60117 R21 2.00837 0.00001 0.00000 0.00083 0.00083 2.00920 R22 2.80586 -0.00023 0.00000 -0.00316 -0.00357 2.80228 R23 2.00911 0.00033 0.00000 0.00033 0.00033 2.00943 R24 2.64404 -0.00030 0.00000 -0.00358 -0.00336 2.64068 R25 2.25373 -0.00277 0.00000 -0.00220 -0.00220 2.25153 A1 2.09582 -0.00068 0.00000 -0.00135 -0.00098 2.09484 A2 2.10370 0.00145 0.00000 -0.00730 -0.00791 2.09579 A3 1.57773 0.00234 0.00000 0.04006 0.03881 1.61654 A4 2.01927 -0.00058 0.00000 0.00093 0.00121 2.02048 A5 1.72510 0.00093 0.00000 -0.00875 -0.00664 1.71846 A6 1.74885 -0.00377 0.00000 -0.01214 -0.01364 1.73521 A7 2.09421 -0.00085 0.00000 -0.00287 -0.00244 2.09177 A8 2.03913 0.00186 0.00000 0.03492 0.03388 2.07301 A9 1.68466 0.00156 0.00000 -0.02002 -0.02085 1.66381 A10 2.04938 -0.00056 0.00000 -0.01779 -0.01739 2.03198 A11 1.71675 0.00044 0.00000 -0.00044 0.00149 1.71825 A12 1.73180 -0.00300 0.00000 -0.00950 -0.01103 1.72077 A13 2.07009 -0.00121 0.00000 0.00565 0.00370 2.07379 A14 2.08989 0.00201 0.00000 0.00394 0.00458 2.09447 A15 2.08054 -0.00028 0.00000 0.00129 0.00169 2.08223 A16 2.08161 -0.00122 0.00000 -0.00136 -0.00267 2.07895 A17 2.08887 0.00165 0.00000 0.00680 0.00727 2.09614 A18 2.09962 -0.00083 0.00000 -0.00950 -0.00911 2.09051 A19 1.94408 -0.00118 0.00000 0.00337 0.00461 1.94868 A20 1.86847 -0.00020 0.00000 -0.01616 -0.01503 1.85344 A21 1.95915 0.00096 0.00000 0.01021 0.00601 1.96516 A22 1.85408 0.00047 0.00000 -0.00047 -0.00106 1.85302 A23 1.92849 0.00091 0.00000 0.01171 0.01201 1.94050 A24 1.90518 -0.00105 0.00000 -0.01066 -0.00856 1.89662 A25 1.94867 -0.00088 0.00000 0.01653 0.01168 1.96035 A26 1.84078 0.00122 0.00000 0.00482 0.00614 1.84692 A27 1.93672 0.00159 0.00000 0.00354 0.00524 1.94195 A28 1.89712 -0.00032 0.00000 -0.00197 -0.00005 1.89707 A29 1.96027 -0.00137 0.00000 -0.00894 -0.00826 1.95201 A30 1.87433 -0.00008 0.00000 -0.01456 -0.01535 1.85898 A31 1.84785 0.00270 0.00000 0.00927 0.00837 1.85622 A32 2.29289 -0.00001 0.00000 -0.00250 -0.00202 2.29087 A33 2.14219 -0.00268 0.00000 -0.00677 -0.00637 2.13582 A34 1.65329 -0.00175 0.00000 0.00678 0.01058 1.66387 A35 1.81843 0.00164 0.00000 0.04376 0.03721 1.85564 A36 1.64037 0.00001 0.00000 -0.03645 -0.03437 1.60599 A37 1.89689 -0.00054 0.00000 -0.00633 -0.00694 1.88995 A38 2.09102 0.00117 0.00000 -0.00235 -0.00266 2.08836 A39 2.20356 -0.00061 0.00000 0.00380 0.00501 2.20856 A40 1.88541 0.00004 0.00000 0.00393 -0.00258 1.88284 A41 1.80853 0.00012 0.00000 -0.07083 -0.06813 1.74040 A42 1.48847 0.00065 0.00000 0.04518 0.04813 1.53660 A43 1.87271 -0.00037 0.00000 0.00712 0.00677 1.87948 A44 2.21420 0.00010 0.00000 -0.00224 -0.00221 2.21200 A45 2.08286 -0.00014 0.00000 0.00155 0.00208 2.08494 A46 1.86019 0.00299 0.00000 0.00491 0.00281 1.86299 A47 2.28747 -0.00042 0.00000 0.00077 0.00102 2.28850 A48 2.13301 -0.00227 0.00000 -0.00172 -0.00142 2.13159 A49 1.93417 -0.00464 0.00000 -0.01010 -0.01049 1.92367 D1 2.97720 -0.00108 0.00000 -0.01152 -0.01211 2.96509 D2 0.00813 0.00165 0.00000 0.01593 0.01615 0.02428 D3 -0.55833 -0.00067 0.00000 -0.03392 -0.03359 -0.59192 D4 2.75578 0.00205 0.00000 -0.00646 -0.00533 2.75045 D5 1.22375 -0.00347 0.00000 -0.02485 -0.02731 1.19644 D6 -1.74531 -0.00074 0.00000 0.00260 0.00094 -1.74437 D7 2.53709 0.00072 0.00000 0.14718 0.14607 2.68316 D8 -1.72621 0.00054 0.00000 0.13899 0.13849 -1.58772 D9 0.36406 -0.00031 0.00000 0.12143 0.12183 0.48589 D10 -0.98198 0.00106 0.00000 0.12533 0.12510 -0.85688 D11 1.03790 0.00089 0.00000 0.11714 0.11752 1.15542 D12 3.12817 0.00003 0.00000 0.09958 0.10086 -3.05415 D13 0.85173 -0.00010 0.00000 0.10889 0.11041 0.96214 D14 2.87160 -0.00028 0.00000 0.10070 0.10283 2.97444 D15 -1.32131 -0.00113 0.00000 0.08314 0.08618 -1.23514 D16 3.05252 0.00104 0.00000 0.15075 0.15156 -3.07911 D17 -1.29968 0.00025 0.00000 0.15419 0.15502 -1.14466 D18 0.95149 0.00008 0.00000 0.15724 0.15761 1.10910 D19 0.94846 0.00121 0.00000 0.14560 0.14588 1.09434 D20 2.87945 0.00042 0.00000 0.14904 0.14934 3.02878 D21 -1.15258 0.00025 0.00000 0.15208 0.15194 -1.00064 D22 -1.11598 0.00258 0.00000 0.15046 0.15007 -0.96591 D23 0.81500 0.00179 0.00000 0.15390 0.15353 0.96853 D24 3.06616 0.00162 0.00000 0.15695 0.15613 -3.06089 D25 -2.93201 -0.00143 0.00000 -0.02427 -0.02364 -2.95564 D26 -0.10235 0.00037 0.00000 0.01460 0.01457 -0.08778 D27 0.68782 -0.00229 0.00000 -0.05140 -0.05201 0.63581 D28 -2.76571 -0.00049 0.00000 -0.01253 -0.01380 -2.77951 D29 -1.12398 -0.00015 0.00000 -0.03797 -0.03531 -1.15929 D30 1.70568 0.00165 0.00000 0.00090 0.00290 1.70858 D31 -0.80963 0.00056 0.00000 0.14089 0.14072 -0.66891 D32 1.24786 0.00044 0.00000 0.15004 0.15062 1.39849 D33 -3.01098 0.00182 0.00000 0.13733 0.13854 -2.87244 D34 2.79766 -0.00017 0.00000 0.11078 0.10973 2.90739 D35 -1.42803 -0.00029 0.00000 0.11993 0.11964 -1.30839 D36 0.59631 0.00108 0.00000 0.10722 0.10756 0.70387 D37 0.97392 0.00121 0.00000 0.12215 0.11927 1.09319 D38 3.03142 0.00110 0.00000 0.13131 0.12918 -3.12259 D39 -1.22743 0.00247 0.00000 0.11859 0.11710 -1.11033 D40 0.71384 0.00119 0.00000 0.16174 0.16129 0.87513 D41 2.69681 0.00084 0.00000 0.13871 0.13795 2.83476 D42 -1.50821 0.00085 0.00000 0.14790 0.14655 -1.36166 D43 2.83772 0.00079 0.00000 0.15380 0.15415 2.99187 D44 -1.46249 0.00044 0.00000 0.13077 0.13080 -1.33169 D45 0.61567 0.00045 0.00000 0.13996 0.13941 0.75508 D46 -1.35632 -0.00046 0.00000 0.13258 0.13355 -1.22277 D47 0.62665 -0.00081 0.00000 0.10955 0.11020 0.73685 D48 2.70482 -0.00080 0.00000 0.11874 0.11881 2.82362 D49 0.01474 0.00190 0.00000 -0.00125 -0.00125 0.01349 D50 2.98272 -0.00060 0.00000 -0.02723 -0.02776 2.95496 D51 -2.81661 -0.00031 0.00000 -0.04039 -0.03971 -2.85632 D52 0.15137 -0.00281 0.00000 -0.06636 -0.06622 0.08515 D53 0.28167 0.00002 0.00000 -0.16524 -0.16519 0.11648 D54 -1.74171 -0.00076 0.00000 -0.17932 -0.17942 -1.92112 D55 2.47004 0.00039 0.00000 -0.15450 -0.15549 2.31455 D56 -1.89997 0.00016 0.00000 -0.18615 -0.18525 -2.08521 D57 2.35984 -0.00063 0.00000 -0.20023 -0.19947 2.16037 D58 0.28840 0.00052 0.00000 -0.17541 -0.17554 0.11286 D59 2.35041 -0.00031 0.00000 -0.18601 -0.18574 2.16467 D60 0.32703 -0.00110 0.00000 -0.20010 -0.19996 0.12707 D61 -1.74441 0.00005 0.00000 -0.17528 -0.17604 -1.92045 D62 1.70644 0.00151 0.00000 0.07475 0.06990 1.77634 D63 -0.15606 0.00052 0.00000 0.02646 0.02733 -0.12873 D64 -2.87785 0.00068 0.00000 0.03598 0.03575 -2.84210 D65 -1.41063 0.00086 0.00000 0.07482 0.07069 -1.33995 D66 3.01005 -0.00014 0.00000 0.02653 0.02812 3.03817 D67 0.28826 0.00002 0.00000 0.03605 0.03654 0.32480 D68 0.12078 0.00060 0.00000 0.03393 0.03226 0.15303 D69 -3.04269 0.00122 0.00000 0.03392 0.03160 -3.01109 D70 0.32254 -0.00060 0.00000 -0.17147 -0.17257 0.14997 D71 -1.61732 -0.00058 0.00000 -0.09533 -0.09670 -1.71402 D72 2.02969 0.00033 0.00000 -0.10955 -0.11169 1.91800 D73 2.06946 -0.00207 0.00000 -0.14900 -0.14861 1.92085 D74 0.12960 -0.00205 0.00000 -0.07286 -0.07274 0.05686 D75 -2.50658 -0.00113 0.00000 -0.08708 -0.08773 -2.59431 D76 -1.52615 -0.00170 0.00000 -0.16143 -0.16042 -1.68657 D77 2.81718 -0.00168 0.00000 -0.08529 -0.08456 2.73263 D78 0.18101 -0.00076 0.00000 -0.09951 -0.09955 0.08146 D79 -2.04825 0.00228 0.00000 0.11629 0.12120 -1.92704 D80 1.16999 -0.00222 0.00000 0.05600 0.06005 1.23004 D81 -0.05614 0.00223 0.00000 0.09172 0.09134 0.03520 D82 -3.12109 -0.00227 0.00000 0.03143 0.03019 -3.09090 D83 2.62499 0.00149 0.00000 0.10320 0.10343 2.72843 D84 -0.43995 -0.00301 0.00000 0.04291 0.04228 -0.39767 D85 -0.04433 -0.00182 0.00000 -0.07704 -0.07529 -0.11962 D86 3.02897 0.00226 0.00000 -0.02322 -0.02078 3.00819 Item Value Threshold Converged? Maximum Force 0.007041 0.000450 NO RMS Force 0.001721 0.000300 NO Maximum Displacement 0.552372 0.001800 NO RMS Displacement 0.126829 0.001200 NO Predicted change in Energy=-4.946112D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.000101 1.343529 0.051866 2 6 0 -1.076426 -1.377567 -0.034272 3 6 0 -1.970079 -0.666599 -0.791668 4 6 0 -1.935678 0.727270 -0.740656 5 1 0 -0.850670 2.404951 -0.019130 6 1 0 -0.969792 -2.435341 -0.185974 7 1 0 -2.502365 -1.149927 -1.587984 8 1 0 -2.503560 1.300647 -1.448018 9 6 0 -0.567917 0.701489 1.360090 10 1 0 0.426801 1.002664 1.640790 11 1 0 -1.229759 1.095803 2.123765 12 6 0 -0.701018 -0.851228 1.337813 13 1 0 -1.512477 -1.140242 1.997731 14 1 0 0.187372 -1.335903 1.713472 15 6 0 1.769805 1.243309 -0.406711 16 6 0 0.704429 0.679754 -1.265707 17 6 0 0.754411 -0.692589 -1.171480 18 6 0 1.805906 -1.038408 -0.184682 19 8 0 2.310737 0.168932 0.305395 20 1 0 0.338045 1.244877 -2.088410 21 1 0 0.499517 -1.391976 -1.930818 22 8 0 2.148125 2.362649 -0.257095 23 8 0 2.223907 -2.093685 0.177596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.723529 0.000000 3 C 2.386005 1.370307 0.000000 4 C 1.372287 2.380680 1.395226 0.000000 5 H 1.074237 3.789279 3.359213 2.124254 0.000000 6 H 3.786469 1.073904 2.120351 3.353017 4.844632 7 H 3.341142 2.121118 1.072872 2.136111 4.222151 8 H 2.124119 3.347868 2.141367 1.073131 2.448113 9 C 1.520016 2.554467 2.909946 2.506904 2.209972 10 H 2.162618 3.275824 3.801095 3.365774 2.520649 11 H 2.099257 3.286061 3.486242 2.973054 2.539601 12 C 2.561264 1.516767 2.485818 2.887227 3.530778 13 H 3.196567 2.091770 2.866092 3.341477 4.132083 14 H 3.369033 2.157204 3.373172 3.845358 4.251286 15 C 2.809397 3.886995 4.216950 3.756118 2.892494 16 C 2.254333 2.986711 3.031562 2.692231 2.636019 17 C 2.953077 2.261504 2.750959 3.072164 3.674092 18 C 3.688259 2.906112 3.842491 4.174468 4.352187 19 O 3.522158 3.738971 4.497448 4.408855 3.885819 20 H 2.526093 3.619036 3.265381 2.693357 2.653438 21 H 3.696333 2.465905 2.814735 3.440620 4.460293 22 O 3.323460 4.943338 5.140205 4.425578 3.008519 23 O 4.714284 3.383771 4.534927 5.109122 5.452472 6 7 8 9 10 6 H 0.000000 7 H 2.442683 0.000000 8 H 4.231171 2.454568 0.000000 9 C 3.520159 3.982583 3.462828 0.000000 10 H 4.136112 4.861959 4.268084 1.076551 0.000000 11 H 4.227464 4.521052 3.797653 1.084766 1.728042 12 C 2.214403 3.448820 3.954817 1.558571 2.191047 13 H 2.596219 3.719855 4.337439 2.165815 2.912087 14 H 2.481065 4.262497 4.918082 2.201434 2.351916 15 C 4.592013 5.037303 4.398779 2.979949 2.460453 16 C 3.697655 3.706093 3.272605 2.917901 2.937528 17 C 2.642212 3.315000 3.829339 3.178184 3.300012 18 C 3.107398 4.532427 5.063467 3.323943 3.065984 19 O 4.217292 5.337623 5.247160 3.111695 2.455118 20 H 4.344388 3.748792 2.913405 3.606687 3.738112 21 H 2.508378 3.031075 4.062239 4.043771 4.300695 22 O 5.722514 5.978002 4.917755 3.570941 2.900773 23 O 3.232433 5.132796 6.042603 4.123781 3.867545 11 12 13 14 15 11 H 0.000000 12 C 2.165229 0.000000 13 H 2.257368 1.085120 0.000000 14 H 2.844257 1.079475 1.734524 0.000000 15 C 3.927143 3.679051 4.715509 3.694808 0.000000 16 C 3.924627 3.331291 4.344777 3.633968 1.480032 17 C 4.241924 2.905166 3.922126 3.009707 2.315944 18 C 4.370246 2.938996 3.973029 2.512199 2.292778 19 O 4.086645 3.343244 4.381199 2.959035 1.397850 20 H 4.496960 4.148773 5.080332 4.597547 2.208631 21 H 5.061530 3.523867 4.420971 3.658063 3.298676 22 O 4.322441 4.581523 5.545673 4.626767 1.190980 23 O 5.088046 3.383044 4.264095 2.660944 3.418062 16 17 18 19 20 16 C 0.000000 17 C 1.376482 0.000000 18 C 2.309534 1.482904 0.000000 19 O 2.304239 2.312040 1.397390 0.000000 20 H 1.063223 2.183552 3.315447 3.283210 0.000000 21 H 2.185504 1.063347 2.209221 3.273774 2.646489 22 O 2.435917 3.480376 3.418998 2.270513 2.807048 23 O 3.476190 2.437723 1.191461 2.267886 4.453904 21 22 23 21 H 0.000000 22 O 4.429048 0.000000 23 O 2.812708 4.478126 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 1.184678 -1.425255 0.302480 2 6 0 1.569922 1.241334 -0.095643 3 6 0 2.369569 0.350740 -0.762836 4 6 0 2.176960 -1.014955 -0.552039 5 1 0 0.914554 -2.463727 0.353416 6 1 0 1.583164 2.279948 -0.368361 7 1 0 2.946016 0.675534 -1.607390 8 1 0 2.669128 -1.726792 -1.186602 9 6 0 0.840766 -0.592282 1.526543 10 1 0 -0.179133 -0.743577 1.836186 11 1 0 1.460452 -0.969499 2.333025 12 6 0 1.149807 0.922176 1.326406 13 1 0 1.995062 1.190269 1.951831 14 1 0 0.326019 1.545094 1.640435 15 6 0 -1.559909 -1.062262 -0.175213 16 6 0 -0.445312 -0.726432 -1.089208 17 6 0 -0.337627 0.644321 -1.153580 18 6 0 -1.333563 1.218931 -0.217131 19 8 0 -1.968142 0.141427 0.406563 20 1 0 -0.153456 -1.420313 -1.840069 21 1 0 -0.011773 1.218276 -1.987308 22 8 0 -2.061959 -2.106426 0.100648 23 8 0 -1.625122 2.349609 0.019809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2059709 0.8891660 0.6797482 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 822.6818359632 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997233 -0.050922 0.005145 -0.053921 Ang= -8.53 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) = -605.602822530 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000572514 -0.000314049 -0.001628848 2 6 0.000412762 -0.000454974 0.000280149 3 6 0.002911603 0.000108777 -0.003457919 4 6 -0.004664875 0.001395928 0.004324424 5 1 -0.000216231 -0.000042152 -0.000219957 6 1 0.000056634 0.000023042 0.000426179 7 1 -0.001497137 -0.000093273 0.000583636 8 1 0.001957396 -0.000292538 -0.001634149 9 6 0.000222637 -0.000204751 -0.000140613 10 1 0.001389460 0.000226194 -0.000072885 11 1 -0.000395227 -0.000313369 -0.000355827 12 6 -0.000352701 -0.000085649 0.000316280 13 1 0.000335966 0.000158218 0.000422196 14 1 0.000726094 0.000353868 -0.000526047 15 6 -0.001661875 -0.001318293 0.003037336 16 6 -0.000994258 -0.001408684 0.000932340 17 6 -0.001559545 0.000619283 0.000619982 18 6 0.002677243 0.000932332 -0.003269395 19 8 0.000884454 0.000567342 -0.000339282 20 1 0.001294962 -0.000317321 -0.000631691 21 1 -0.000209154 0.000300312 -0.000315789 22 8 -0.000044313 -0.000332963 0.000025403 23 8 -0.001846409 0.000492720 0.001624474 ------------------------------------------------------------------- Cartesian Forces: Max 0.004664875 RMS 0.001369101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002094621 RMS 0.000561394 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 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 --- -0.07443 0.00240 0.00537 0.00604 0.00979 Eigenvalues --- 0.01597 0.01677 0.01984 0.02305 0.02424 Eigenvalues --- 0.02679 0.02843 0.03352 0.04032 0.04109 Eigenvalues --- 0.04431 0.04860 0.05040 0.05364 0.06835 Eigenvalues --- 0.06994 0.07212 0.07376 0.07571 0.08361 Eigenvalues --- 0.08820 0.09053 0.09829 0.10217 0.10620 Eigenvalues --- 0.11523 0.12950 0.13231 0.14255 0.15477 Eigenvalues --- 0.15896 0.19916 0.21488 0.23119 0.24998 Eigenvalues --- 0.25736 0.25837 0.27891 0.28511 0.29477 Eigenvalues --- 0.30308 0.31414 0.34262 0.35664 0.35824 Eigenvalues --- 0.35832 0.35845 0.35885 0.35961 0.36022 Eigenvalues --- 0.36113 0.37075 0.37076 0.47571 0.58002 Eigenvalues --- 0.58436 1.10350 1.111591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R20 R5 1 0.56611 0.55281 0.18465 -0.17559 -0.15329 R1 D67 D75 D3 D4 1 -0.14175 -0.13973 -0.13182 0.11858 0.11638 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02205 -0.14175 -0.00032 -0.07443 2 R2 0.00079 -0.00016 -0.00065 0.00240 3 R3 0.00568 0.00251 -0.00074 0.00537 4 R4 -0.43501 0.55281 -0.00051 0.00604 5 R5 0.02577 -0.15329 0.00259 0.00979 6 R6 0.00084 -0.00002 -0.00028 0.01597 7 R7 -0.00019 0.00436 0.00163 0.01677 8 R8 -0.43927 0.56611 0.00041 0.01984 9 R9 -0.21611 0.18465 -0.00036 0.02305 10 R10 -0.00023 0.00190 0.00121 0.02424 11 R11 -0.00027 0.00284 -0.00037 0.02679 12 R12 0.00095 0.00069 -0.00065 0.02843 13 R13 -0.00048 0.00112 0.00045 0.03352 14 R14 -0.24339 -0.00929 -0.00005 0.04032 15 R15 -0.00053 0.00071 0.00102 0.04109 16 R16 0.00054 -0.00028 -0.00074 0.04431 17 R17 0.00037 0.01212 0.00011 0.04860 18 R18 0.06130 -0.00636 -0.00029 0.05040 19 R19 -0.00023 -0.00882 -0.00093 0.05364 20 R20 0.01109 -0.17559 0.00054 0.06835 21 R21 0.00252 -0.00389 -0.00014 0.06994 22 R22 0.00357 0.00869 -0.00049 0.07212 23 R23 0.00250 -0.00436 0.00018 0.07376 24 R24 0.06385 -0.00687 0.00021 0.07571 25 R25 -0.00030 -0.00983 0.00043 0.08361 26 A1 0.05665 0.00207 -0.00052 0.08820 27 A2 -0.13980 0.03456 -0.00062 0.09053 28 A3 0.00284 -0.03615 0.00144 0.09829 29 A4 0.05075 0.00767 -0.00138 0.10217 30 A5 0.04700 -0.01400 0.00022 0.10620 31 A6 0.02920 -0.05991 -0.00011 0.11523 32 A7 0.05135 0.00005 -0.00252 0.12950 33 A8 -0.13653 0.03975 -0.00068 0.13231 34 A9 0.00177 -0.04304 -0.00033 0.14255 35 A10 0.05194 0.00714 0.00021 0.15477 36 A11 0.04472 -0.01120 0.00055 0.15896 37 A12 0.02813 -0.05280 -0.00046 0.19916 38 A13 0.04789 0.00852 -0.00196 0.21488 39 A14 -0.00828 0.00681 0.00055 0.23119 40 A15 -0.03828 -0.01516 0.00001 0.24998 41 A16 0.04405 0.00873 0.00060 0.25736 42 A17 -0.00600 0.00970 0.00166 0.25837 43 A18 -0.03798 -0.01768 -0.00045 0.27891 44 A19 -0.00197 0.01205 0.00080 0.28511 45 A20 -0.00321 -0.01042 0.00035 0.29477 46 A21 0.05250 0.01381 -0.00059 0.30308 47 A22 0.00153 -0.00717 0.00006 0.31414 48 A23 -0.04386 0.00305 -0.00214 0.34262 49 A24 -0.00613 -0.01426 -0.00041 0.35664 50 A25 0.04469 0.01903 -0.00036 0.35824 51 A26 0.00488 -0.01282 0.00149 0.35832 52 A27 -0.00405 0.01436 0.00047 0.35845 53 A28 -0.00625 -0.01442 -0.00021 0.35885 54 A29 -0.03915 0.00156 0.00088 0.35961 55 A30 -0.00008 -0.01121 0.00011 0.36022 56 A31 -0.06547 0.01205 -0.00103 0.36113 57 A32 0.00718 0.01246 -0.00022 0.37075 58 A33 0.05619 -0.02308 0.00047 0.37076 59 A34 0.02757 -0.03939 0.00036 0.47571 60 A35 0.03735 -0.00788 -0.00144 0.58002 61 A36 0.03210 -0.07413 -0.00079 0.58436 62 A37 0.03178 0.01665 -0.00020 1.10350 63 A38 -0.12667 0.00881 -0.00079 1.11159 64 A39 0.04271 0.03184 0.000001000.00000 65 A40 0.02909 -0.01134 0.000001000.00000 66 A41 0.03039 -0.02637 0.000001000.00000 67 A42 0.03577 -0.06776 0.000001000.00000 68 A43 0.02524 0.01781 0.000001000.00000 69 A44 0.04699 0.03400 0.000001000.00000 70 A45 -0.12588 0.00056 0.000001000.00000 71 A46 -0.06053 0.01034 0.000001000.00000 72 A47 0.00666 0.01124 0.000001000.00000 73 A48 0.05524 -0.02161 0.000001000.00000 74 A49 0.04037 -0.04532 0.000001000.00000 75 D1 0.01239 -0.00484 0.000001000.00000 76 D2 0.01635 -0.00704 0.000001000.00000 77 D3 -0.06472 0.11858 0.000001000.00000 78 D4 -0.06076 0.11638 0.000001000.00000 79 D5 -0.05334 0.03279 0.000001000.00000 80 D6 -0.04937 0.03060 0.000001000.00000 81 D7 0.04253 -0.08571 0.000001000.00000 82 D8 0.04150 -0.09411 0.000001000.00000 83 D9 0.06139 -0.11038 0.000001000.00000 84 D10 -0.02760 0.03103 0.000001000.00000 85 D11 -0.02863 0.02262 0.000001000.00000 86 D12 -0.00873 0.00636 0.000001000.00000 87 D13 0.05705 -0.01515 0.000001000.00000 88 D14 0.05602 -0.02355 0.000001000.00000 89 D15 0.07591 -0.03982 0.000001000.00000 90 D16 0.02073 -0.01595 0.000001000.00000 91 D17 0.07203 -0.01365 0.000001000.00000 92 D18 0.14178 -0.01161 0.000001000.00000 93 D19 -0.04436 -0.00881 0.000001000.00000 94 D20 0.00694 -0.00652 0.000001000.00000 95 D21 0.07669 -0.00448 0.000001000.00000 96 D22 -0.11749 0.00230 0.000001000.00000 97 D23 -0.06619 0.00459 0.000001000.00000 98 D24 0.00356 0.00664 0.000001000.00000 99 D25 -0.01138 0.00453 0.000001000.00000 100 D26 -0.01186 0.00283 0.000001000.00000 101 D27 0.05749 -0.11261 0.000001000.00000 102 D28 0.05701 -0.11432 0.000001000.00000 103 D29 0.05394 -0.03488 0.000001000.00000 104 D30 0.05345 -0.03658 0.000001000.00000 105 D31 -0.04425 0.10028 0.000001000.00000 106 D32 -0.02444 0.08523 0.000001000.00000 107 D33 -0.02379 0.07188 0.000001000.00000 108 D34 0.02027 -0.01073 0.000001000.00000 109 D35 0.04009 -0.02578 0.000001000.00000 110 D36 0.04074 -0.03914 0.000001000.00000 111 D37 -0.06116 0.02918 0.000001000.00000 112 D38 -0.04134 0.01413 0.000001000.00000 113 D39 -0.04070 0.00078 0.000001000.00000 114 D40 -0.04710 0.00651 0.000001000.00000 115 D41 0.00255 0.01142 0.000001000.00000 116 D42 -0.11727 -0.00156 0.000001000.00000 117 D43 0.01514 -0.00558 0.000001000.00000 118 D44 0.06479 -0.00068 0.000001000.00000 119 D45 -0.05503 -0.01366 0.000001000.00000 120 D46 0.08763 -0.01423 0.000001000.00000 121 D47 0.13728 -0.00932 0.000001000.00000 122 D48 0.01746 -0.02231 0.000001000.00000 123 D49 -0.00261 -0.00089 0.000001000.00000 124 D50 -0.00286 0.00449 0.000001000.00000 125 D51 -0.00678 -0.00267 0.000001000.00000 126 D52 -0.00703 0.00271 0.000001000.00000 127 D53 -0.00370 0.00445 0.000001000.00000 128 D54 -0.03195 0.01816 0.000001000.00000 129 D55 -0.00493 0.04002 0.000001000.00000 130 D56 -0.00721 -0.02493 0.000001000.00000 131 D57 -0.03545 -0.01122 0.000001000.00000 132 D58 -0.00844 0.01064 0.000001000.00000 133 D59 0.01965 -0.00938 0.000001000.00000 134 D60 -0.00859 0.00432 0.000001000.00000 135 D61 0.01842 0.02619 0.000001000.00000 136 D62 -0.04596 0.03384 0.000001000.00000 137 D63 -0.10343 0.05381 0.000001000.00000 138 D64 -0.01138 -0.07373 0.000001000.00000 139 D65 0.05068 -0.03216 0.000001000.00000 140 D66 -0.00679 -0.01220 0.000001000.00000 141 D67 0.08526 -0.13973 0.000001000.00000 142 D68 0.18178 -0.07441 0.000001000.00000 143 D69 0.09511 -0.01509 0.000001000.00000 144 D70 -0.00251 -0.00721 0.000001000.00000 145 D71 -0.06048 0.01990 0.000001000.00000 146 D72 0.09177 -0.09086 0.000001000.00000 147 D73 0.05466 -0.04817 0.000001000.00000 148 D74 -0.00330 -0.02105 0.000001000.00000 149 D75 0.14894 -0.13182 0.000001000.00000 150 D76 -0.09888 0.08296 0.000001000.00000 151 D77 -0.15684 0.11007 0.000001000.00000 152 D78 -0.00460 -0.00070 0.000001000.00000 153 D79 0.06133 -0.00293 0.000001000.00000 154 D80 -0.04249 -0.00060 0.000001000.00000 155 D81 0.11385 -0.02069 0.000001000.00000 156 D82 0.01004 -0.01836 0.000001000.00000 157 D83 0.02776 0.09116 0.000001000.00000 158 D84 -0.07605 0.09349 0.000001000.00000 159 D85 -0.18674 0.06039 0.000001000.00000 160 D86 -0.09479 0.05864 0.000001000.00000 RFO step: Lambda0=1.377059122D-06 Lambda=-1.31866191D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03298916 RMS(Int)= 0.00058145 Iteration 2 RMS(Cart)= 0.00065495 RMS(Int)= 0.00021517 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00021517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59325 -0.00002 0.00000 -0.00405 -0.00379 2.58945 R2 2.03001 -0.00006 0.00000 -0.00024 -0.00024 2.02977 R3 2.87241 -0.00015 0.00000 -0.00123 -0.00126 2.87116 R4 4.26007 -0.00107 0.00000 -0.00464 -0.00466 4.25541 R5 2.58950 0.00127 0.00000 0.00047 0.00051 2.59002 R6 2.02938 -0.00008 0.00000 -0.00006 -0.00006 2.02933 R7 2.86627 0.00021 0.00000 0.00054 0.00043 2.86670 R8 4.27362 -0.00106 0.00000 -0.00870 -0.00875 4.26487 R9 2.63660 0.00083 0.00000 0.00483 0.00513 2.64173 R10 2.02743 0.00035 0.00000 0.00097 0.00097 2.02841 R11 2.02792 -0.00011 0.00000 -0.00015 -0.00015 2.02778 R12 2.03439 0.00133 0.00000 0.00355 0.00355 2.03794 R13 2.04991 -0.00012 0.00000 -0.00014 -0.00014 2.04977 R14 2.94527 -0.00055 0.00000 -0.00044 -0.00064 2.94463 R15 2.05058 -0.00004 0.00000 -0.00014 -0.00014 2.05044 R16 2.03991 0.00026 0.00000 0.00077 0.00077 2.04068 R17 2.79685 0.00034 0.00000 0.00139 0.00125 2.79810 R18 2.64155 -0.00113 0.00000 -0.00309 -0.00310 2.63845 R19 2.25063 -0.00032 0.00000 0.00018 0.00018 2.25080 R20 2.60117 -0.00209 0.00000 -0.00436 -0.00455 2.59662 R21 2.00920 -0.00013 0.00000 -0.00034 -0.00034 2.00886 R22 2.80228 -0.00017 0.00000 -0.00120 -0.00110 2.80118 R23 2.00943 0.00008 0.00000 -0.00003 -0.00003 2.00941 R24 2.64068 -0.00022 0.00000 -0.00210 -0.00196 2.63872 R25 2.25153 -0.00059 0.00000 -0.00015 -0.00015 2.25138 A1 2.09484 -0.00028 0.00000 -0.00100 -0.00107 2.09377 A2 2.09579 0.00045 0.00000 0.00158 0.00181 2.09760 A3 1.61654 0.00107 0.00000 0.01555 0.01550 1.63203 A4 2.02048 -0.00005 0.00000 0.00055 0.00039 2.02087 A5 1.71846 0.00027 0.00000 -0.00460 -0.00451 1.71395 A6 1.73521 -0.00166 0.00000 -0.01427 -0.01434 1.72087 A7 2.09177 0.00007 0.00000 0.00244 0.00244 2.09421 A8 2.07301 0.00031 0.00000 0.00681 0.00683 2.07984 A9 1.66381 0.00055 0.00000 -0.00609 -0.00619 1.65762 A10 2.03198 -0.00020 0.00000 -0.00366 -0.00376 2.02822 A11 1.71825 0.00028 0.00000 -0.00181 -0.00171 1.71654 A12 1.72077 -0.00124 0.00000 -0.00469 -0.00470 1.71607 A13 2.07379 -0.00027 0.00000 0.00244 0.00248 2.07627 A14 2.09447 0.00048 0.00000 0.00571 0.00517 2.09963 A15 2.08223 -0.00003 0.00000 0.00365 0.00307 2.08530 A16 2.07895 -0.00036 0.00000 -0.00394 -0.00444 2.07450 A17 2.09614 0.00008 0.00000 -0.00554 -0.00699 2.08916 A18 2.09051 0.00003 0.00000 -0.00592 -0.00738 2.08313 A19 1.94868 -0.00026 0.00000 -0.00287 -0.00282 1.94587 A20 1.85344 -0.00010 0.00000 0.00058 0.00056 1.85400 A21 1.96516 0.00033 0.00000 -0.00010 -0.00016 1.96500 A22 1.85302 0.00033 0.00000 0.00408 0.00407 1.85709 A23 1.94050 -0.00004 0.00000 -0.00023 -0.00030 1.94020 A24 1.89662 -0.00027 0.00000 -0.00111 -0.00100 1.89562 A25 1.96035 -0.00014 0.00000 0.00171 0.00153 1.96188 A26 1.84692 0.00053 0.00000 0.00570 0.00578 1.85271 A27 1.94195 -0.00016 0.00000 -0.00476 -0.00473 1.93722 A28 1.89707 -0.00028 0.00000 -0.00259 -0.00251 1.89456 A29 1.95201 -0.00003 0.00000 -0.00038 -0.00037 1.95164 A30 1.85898 0.00012 0.00000 0.00065 0.00063 1.85961 A31 1.85622 0.00053 0.00000 0.00462 0.00415 1.86037 A32 2.29087 -0.00015 0.00000 -0.00246 -0.00228 2.28858 A33 2.13582 -0.00036 0.00000 -0.00180 -0.00162 2.13420 A34 1.66387 -0.00111 0.00000 -0.00614 -0.00582 1.65806 A35 1.85564 0.00059 0.00000 0.00868 0.00829 1.86393 A36 1.60599 0.00028 0.00000 -0.00055 -0.00047 1.60553 A37 1.88995 0.00005 0.00000 -0.00026 -0.00043 1.88952 A38 2.08836 0.00042 0.00000 0.00156 0.00162 2.08998 A39 2.20856 -0.00039 0.00000 -0.00239 -0.00227 2.20629 A40 1.88284 0.00012 0.00000 -0.00158 -0.00199 1.88085 A41 1.74040 -0.00047 0.00000 -0.01648 -0.01633 1.72407 A42 1.53660 0.00037 0.00000 0.01026 0.01046 1.54707 A43 1.87948 -0.00020 0.00000 0.00102 0.00095 1.88043 A44 2.21200 -0.00011 0.00000 -0.00236 -0.00236 2.20964 A45 2.08494 0.00030 0.00000 0.00428 0.00435 2.08928 A46 1.86299 0.00063 0.00000 0.00272 0.00240 1.86539 A47 2.28850 -0.00025 0.00000 -0.00141 -0.00164 2.28685 A48 2.13159 -0.00036 0.00000 -0.00074 -0.00098 2.13062 A49 1.92367 -0.00093 0.00000 -0.00034 -0.00056 1.92311 D1 2.96509 -0.00049 0.00000 -0.01568 -0.01563 2.94946 D2 0.02428 0.00096 0.00000 0.07189 0.07185 0.09612 D3 -0.59192 -0.00018 0.00000 -0.01243 -0.01241 -0.60433 D4 2.75045 0.00127 0.00000 0.07514 0.07507 2.82552 D5 1.19644 -0.00140 0.00000 -0.01946 -0.01948 1.17696 D6 -1.74437 0.00005 0.00000 0.06811 0.06800 -1.67637 D7 2.68316 -0.00005 0.00000 0.01590 0.01591 2.69907 D8 -1.58772 0.00016 0.00000 0.01962 0.01964 -1.56809 D9 0.48589 -0.00005 0.00000 0.01858 0.01868 0.50457 D10 -0.85688 0.00018 0.00000 0.01864 0.01865 -0.83823 D11 1.15542 0.00039 0.00000 0.02236 0.02238 1.17780 D12 -3.05415 0.00018 0.00000 0.02132 0.02143 -3.03273 D13 0.96214 -0.00042 0.00000 0.00581 0.00590 0.96804 D14 2.97444 -0.00021 0.00000 0.00953 0.00963 2.98407 D15 -1.23514 -0.00042 0.00000 0.00849 0.00868 -1.22646 D16 -3.07911 0.00038 0.00000 0.03896 0.03904 -3.04006 D17 -1.14466 0.00017 0.00000 0.03838 0.03828 -1.10639 D18 1.10910 0.00003 0.00000 0.03804 0.03800 1.14710 D19 1.09434 0.00041 0.00000 0.03752 0.03767 1.13201 D20 3.02878 0.00020 0.00000 0.03694 0.03690 3.06568 D21 -1.00064 0.00006 0.00000 0.03660 0.03663 -0.96401 D22 -0.96591 0.00082 0.00000 0.04184 0.04200 -0.92392 D23 0.96853 0.00061 0.00000 0.04126 0.04123 1.00976 D24 -3.06089 0.00047 0.00000 0.04091 0.04096 -3.01994 D25 -2.95564 -0.00046 0.00000 -0.00951 -0.00946 -2.96510 D26 -0.08778 0.00026 0.00000 0.03934 0.03941 -0.04837 D27 0.63581 -0.00083 0.00000 -0.02230 -0.02232 0.61349 D28 -2.77951 -0.00011 0.00000 0.02654 0.02654 -2.75297 D29 -1.15929 0.00022 0.00000 -0.01480 -0.01470 -1.17399 D30 1.70858 0.00094 0.00000 0.03405 0.03416 1.74274 D31 -0.66891 0.00030 0.00000 0.02730 0.02728 -0.64164 D32 1.39849 0.00022 0.00000 0.02863 0.02868 1.42717 D33 -2.87244 0.00057 0.00000 0.03025 0.03032 -2.84211 D34 2.90739 -0.00012 0.00000 0.01350 0.01344 2.92084 D35 -1.30839 -0.00020 0.00000 0.01483 0.01485 -1.29354 D36 0.70387 0.00015 0.00000 0.01645 0.01649 0.72036 D37 1.09319 0.00030 0.00000 0.01918 0.01900 1.11219 D38 -3.12259 0.00022 0.00000 0.02052 0.02041 -3.10218 D39 -1.11033 0.00057 0.00000 0.02214 0.02204 -1.08828 D40 0.87513 0.00003 0.00000 0.03789 0.03786 0.91299 D41 2.83476 -0.00035 0.00000 0.03160 0.03155 2.86631 D42 -1.36166 -0.00001 0.00000 0.03682 0.03678 -1.32488 D43 2.99187 0.00028 0.00000 0.03864 0.03863 3.03050 D44 -1.33169 -0.00010 0.00000 0.03235 0.03232 -1.29937 D45 0.75508 0.00024 0.00000 0.03757 0.03755 0.79263 D46 -1.22277 -0.00017 0.00000 0.03319 0.03312 -1.18965 D47 0.73685 -0.00055 0.00000 0.02690 0.02681 0.76367 D48 2.82362 -0.00021 0.00000 0.03212 0.03204 2.85566 D49 0.01349 0.00071 0.00000 0.01413 0.01407 0.02756 D50 2.95496 -0.00073 0.00000 -0.07311 -0.07305 2.88191 D51 -2.85632 -0.00008 0.00000 -0.03470 -0.03472 -2.89104 D52 0.08515 -0.00152 0.00000 -0.12194 -0.12185 -0.03670 D53 0.11648 0.00020 0.00000 -0.02304 -0.02299 0.09349 D54 -1.92112 -0.00020 0.00000 -0.02942 -0.02942 -1.95054 D55 2.31455 -0.00015 0.00000 -0.02838 -0.02841 2.28614 D56 -2.08521 0.00032 0.00000 -0.01894 -0.01886 -2.10408 D57 2.16037 -0.00008 0.00000 -0.02532 -0.02529 2.13508 D58 0.11286 -0.00003 0.00000 -0.02428 -0.02428 0.08858 D59 2.16467 0.00009 0.00000 -0.02310 -0.02303 2.14164 D60 0.12707 -0.00030 0.00000 -0.02948 -0.02946 0.09761 D61 -1.92045 -0.00026 0.00000 -0.02844 -0.02845 -1.94890 D62 1.77634 0.00080 0.00000 0.05227 0.05203 1.82837 D63 -0.12873 0.00058 0.00000 0.04534 0.04543 -0.08330 D64 -2.84210 0.00054 0.00000 0.04829 0.04834 -2.79376 D65 -1.33995 0.00020 0.00000 0.03562 0.03539 -1.30455 D66 3.03817 -0.00002 0.00000 0.02869 0.02879 3.06697 D67 0.32480 -0.00006 0.00000 0.03164 0.03170 0.35650 D68 0.15303 -0.00040 0.00000 -0.04677 -0.04685 0.10618 D69 -3.01109 0.00014 0.00000 -0.03198 -0.03205 -3.04314 D70 0.14997 -0.00027 0.00000 -0.04238 -0.04248 0.10750 D71 -1.71402 0.00030 0.00000 -0.02343 -0.02353 -1.73755 D72 1.91800 0.00027 0.00000 -0.03111 -0.03127 1.88673 D73 1.92085 -0.00126 0.00000 -0.04588 -0.04584 1.87501 D74 0.05686 -0.00069 0.00000 -0.02693 -0.02689 0.02997 D75 -2.59431 -0.00072 0.00000 -0.03461 -0.03463 -2.62894 D76 -1.68657 -0.00095 0.00000 -0.04779 -0.04772 -1.73429 D77 2.73263 -0.00037 0.00000 -0.02884 -0.02877 2.70385 D78 0.08146 -0.00041 0.00000 -0.03652 -0.03651 0.04494 D79 -1.92704 0.00060 0.00000 0.00701 0.00729 -1.91975 D80 1.23004 -0.00088 0.00000 -0.03595 -0.03570 1.19434 D81 0.03520 0.00047 0.00000 -0.00125 -0.00130 0.03390 D82 -3.09090 -0.00101 0.00000 -0.04421 -0.04430 -3.13520 D83 2.72843 0.00038 0.00000 0.00366 0.00367 2.73210 D84 -0.39767 -0.00110 0.00000 -0.03930 -0.03932 -0.43700 D85 -0.11962 -0.00003 0.00000 0.03094 0.03102 -0.08860 D86 3.00819 0.00128 0.00000 0.06914 0.06929 3.07748 Item Value Threshold Converged? Maximum Force 0.002095 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.191459 0.001800 NO RMS Displacement 0.032948 0.001200 NO Predicted change in Energy=-7.340911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015870 1.348249 0.038054 2 6 0 -1.064665 -1.373745 -0.026808 3 6 0 -1.965926 -0.675751 -0.787738 4 6 0 -1.952145 0.721367 -0.741739 5 1 0 -0.870655 2.409138 -0.046440 6 1 0 -0.948555 -2.431921 -0.168175 7 1 0 -2.525992 -1.173450 -1.556362 8 1 0 -2.474342 1.277698 -1.496225 9 6 0 -0.570906 0.722557 1.349139 10 1 0 0.419847 1.046733 1.625425 11 1 0 -1.241886 1.105152 2.110694 12 6 0 -0.670404 -0.832426 1.334367 13 1 0 -1.456462 -1.134542 2.018597 14 1 0 0.238989 -1.296199 1.686589 15 6 0 1.754156 1.221767 -0.356264 16 6 0 0.705568 0.684519 -1.253080 17 6 0 0.744808 -0.687450 -1.187963 18 6 0 1.795671 -1.063469 -0.212478 19 8 0 2.315268 0.125969 0.302356 20 1 0 0.363493 1.267765 -2.073365 21 1 0 0.475375 -1.366813 -1.960327 22 8 0 2.116767 2.338446 -0.155779 23 8 0 2.177081 -2.131187 0.153436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.723203 0.000000 3 C 2.383509 1.370577 0.000000 4 C 1.370280 2.385003 1.397943 0.000000 5 H 1.074110 3.787905 3.356438 2.121704 0.000000 6 H 3.786389 1.073873 2.122036 3.358481 4.843215 7 H 3.343889 2.124884 1.073387 2.140851 4.225510 8 H 2.118049 3.343131 2.139253 1.073053 2.440049 9 C 1.519351 2.555681 2.909912 2.505911 2.209535 10 H 2.161467 3.285173 3.805551 3.366849 2.513299 11 H 2.099051 3.277995 3.478040 2.964479 2.547826 12 C 2.560296 1.516992 2.491236 2.892637 3.529088 13 H 3.206387 2.096282 2.888868 3.362968 4.143092 14 H 3.359381 2.154358 3.371780 3.842970 4.238422 15 C 2.800808 3.845903 4.198303 3.759741 2.897494 16 C 2.251869 2.978913 3.033770 2.706707 2.629595 17 C 2.957562 2.256873 2.740146 3.075295 3.674459 18 C 3.712669 2.883101 3.825031 4.184720 4.381308 19 O 3.558132 3.712336 4.489954 4.433446 3.935051 20 H 2.523333 3.633952 3.294887 2.726528 2.633301 21 H 3.686312 2.471896 2.795082 3.426121 4.442135 22 O 3.291121 4.890655 5.114014 4.417503 2.990258 23 O 4.723846 3.333936 4.490948 5.097932 5.472038 6 7 8 9 10 6 H 0.000000 7 H 2.449310 0.000000 8 H 4.225283 2.452430 0.000000 9 C 3.520737 3.982353 3.468046 0.000000 10 H 4.146149 4.871442 4.263141 1.078432 0.000000 11 H 4.217840 4.504249 3.815572 1.084693 1.732124 12 C 2.212099 3.451930 3.964728 1.558233 2.191940 13 H 2.592900 3.731721 4.382802 2.163608 2.903977 14 H 2.477958 4.263440 4.910948 2.201176 2.350697 15 C 4.548566 5.049451 4.379821 2.926349 2.395434 16 C 3.691252 3.739921 3.243888 2.898685 2.915240 17 C 2.636404 3.327168 3.784146 3.186865 3.320865 18 C 3.066823 4.527128 5.036078 3.351003 3.118290 19 O 4.173337 5.346131 5.244210 3.127567 2.488160 20 H 4.363358 3.817845 2.895944 3.589413 3.705816 21 H 2.524647 3.034596 3.988691 4.051264 4.322720 22 O 5.670340 5.987508 4.899006 3.478428 2.778624 23 O 3.156497 5.095053 5.998134 4.138236 3.918393 11 12 13 14 15 11 H 0.000000 12 C 2.164136 0.000000 13 H 2.251834 1.085048 0.000000 14 H 2.852953 1.079880 1.735199 0.000000 15 C 3.882750 3.599505 4.636833 3.578984 0.000000 16 C 3.909538 3.299895 4.322872 3.575275 1.480692 17 C 4.247531 2.895859 3.915036 2.981523 2.314220 18 C 4.396226 2.920213 3.944505 2.466552 2.290131 19 O 4.108799 3.301183 4.331318 2.872211 1.396210 20 H 4.484421 4.134294 5.082073 4.552655 2.210089 21 H 5.062886 3.528936 4.429196 3.655252 3.302885 22 O 4.235382 4.476974 5.436683 4.486760 1.191072 23 O 5.098440 3.345079 4.204136 2.608441 3.417742 16 17 18 19 20 16 C 0.000000 17 C 1.374074 0.000000 18 C 2.307951 1.482321 0.000000 19 O 2.307053 2.312800 1.396351 0.000000 20 H 1.063042 2.179955 3.308880 3.279814 0.000000 21 H 2.182007 1.063332 2.211375 3.276178 2.639375 22 O 2.435369 3.479040 3.417505 2.268115 2.810242 23 O 3.474455 2.436213 1.191381 2.266280 4.449789 21 22 23 21 H 0.000000 22 O 4.436159 0.000000 23 O 2.819232 4.480723 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 1.230877 -1.414206 0.252188 2 6 0 1.514059 1.279145 -0.033295 3 6 0 2.355894 0.446680 -0.723801 4 6 0 2.221699 -0.935655 -0.564468 5 1 0 0.995356 -2.462176 0.252504 6 1 0 1.490180 2.328177 -0.261693 7 1 0 2.960733 0.829977 -1.523434 8 1 0 2.698037 -1.594579 -1.264728 9 6 0 0.834533 -0.647300 1.502465 10 1 0 -0.181876 -0.861967 1.792026 11 1 0 1.466097 -1.021931 2.300799 12 6 0 1.067545 0.887039 1.362463 13 1 0 1.873085 1.176132 2.029443 14 1 0 0.199598 1.454068 1.664600 15 6 0 -1.515884 -1.084618 -0.185082 16 6 0 -0.420266 -0.714263 -1.109693 17 6 0 -0.341643 0.656748 -1.156892 18 6 0 -1.361354 1.199886 -0.228202 19 8 0 -1.984068 0.105427 0.375273 20 1 0 -0.125349 -1.389945 -1.875551 21 1 0 -0.010701 1.244925 -1.978599 22 8 0 -1.974288 -2.146037 0.101117 23 8 0 -1.651385 2.322682 0.044929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2057364 0.8993081 0.6849784 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 824.3039313387 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 -0.011873 0.004363 -0.012580 Ang= -2.04 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) = -605.603273291 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001171234 0.000885642 0.000154643 2 6 -0.000343379 0.000180988 -0.000362444 3 6 -0.002052316 0.000261287 0.001052066 4 6 0.002051663 -0.002182367 -0.002040829 5 1 0.000262381 -0.000019693 -0.000200861 6 1 -0.000264932 -0.000040636 0.000261780 7 1 0.001031610 0.000235250 -0.000560169 8 1 -0.001775496 0.000046789 0.001051011 9 6 -0.000010509 0.000058791 0.000402667 10 1 -0.000700432 0.000369632 0.000600262 11 1 0.000120246 -0.000140293 -0.000033954 12 6 0.000336566 -0.000034857 0.000292728 13 1 0.000165887 -0.000298487 -0.000135002 14 1 -0.000267413 0.000410217 0.000069871 15 6 0.001979185 -0.000420695 -0.001763022 16 6 -0.000620679 0.000048173 0.001136067 17 6 -0.000289104 0.000209296 -0.000629891 18 6 -0.000541616 -0.000190432 0.001034486 19 8 -0.000911936 0.000157731 0.000026056 20 1 0.000334895 0.000379077 -0.000114172 21 1 0.000265938 0.000092864 -0.000193791 22 8 -0.000466139 -0.000017754 0.000474463 23 8 0.000524347 0.000009479 -0.000521965 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182367 RMS 0.000777721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001261701 RMS 0.000296401 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 18 27 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07387 0.00017 0.00548 0.00733 0.01187 Eigenvalues --- 0.01596 0.01878 0.01970 0.02308 0.02578 Eigenvalues --- 0.02702 0.02832 0.03368 0.04013 0.04184 Eigenvalues --- 0.04403 0.04870 0.05030 0.05380 0.06797 Eigenvalues --- 0.07003 0.07229 0.07383 0.07587 0.08352 Eigenvalues --- 0.08821 0.09098 0.09863 0.10276 0.10679 Eigenvalues --- 0.11505 0.12975 0.13143 0.14215 0.15396 Eigenvalues --- 0.15837 0.19963 0.21507 0.23127 0.24998 Eigenvalues --- 0.25753 0.25827 0.27901 0.28537 0.29496 Eigenvalues --- 0.30330 0.31430 0.34333 0.35664 0.35825 Eigenvalues --- 0.35835 0.35854 0.35886 0.35964 0.36022 Eigenvalues --- 0.36120 0.37076 0.37079 0.47599 0.58002 Eigenvalues --- 0.58468 1.10350 1.111591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R20 R5 1 0.56715 0.55289 0.18396 -0.17613 -0.15335 R1 D67 D75 D28 D3 1 -0.14145 -0.14097 -0.13203 -0.12081 0.11882 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02175 -0.14145 -0.00054 -0.07387 2 R2 0.00077 -0.00015 -0.00073 0.00017 3 R3 0.00451 0.00336 0.00005 0.00548 4 R4 -0.43226 0.55289 0.00054 0.00733 5 R5 0.02474 -0.15335 0.00061 0.01187 6 R6 0.00080 -0.00001 0.00017 0.01596 7 R7 0.00054 0.00422 -0.00090 0.01878 8 R8 -0.43599 0.56715 -0.00020 0.01970 9 R9 -0.21681 0.18396 0.00014 0.02308 10 R10 -0.00029 0.00177 0.00086 0.02578 11 R11 -0.00024 0.00291 -0.00079 0.02702 12 R12 0.00065 0.00059 0.00029 0.02832 13 R13 -0.00045 0.00100 -0.00037 0.03368 14 R14 -0.24462 -0.00865 -0.00038 0.04013 15 R15 -0.00049 0.00064 -0.00096 0.04184 16 R16 0.00046 -0.00049 0.00025 0.04403 17 R17 0.00041 0.01167 -0.00056 0.04870 18 R18 0.06222 -0.00673 0.00007 0.05030 19 R19 -0.00023 -0.00887 0.00027 0.05380 20 R20 0.01042 -0.17613 0.00027 0.06797 21 R21 0.00243 -0.00382 -0.00011 0.07003 22 R22 0.00304 0.00900 -0.00012 0.07229 23 R23 0.00239 -0.00436 -0.00039 0.07383 24 R24 0.06404 -0.00680 -0.00009 0.07587 25 R25 -0.00027 -0.00989 -0.00012 0.08352 26 A1 0.05662 0.00261 -0.00007 0.08821 27 A2 -0.14003 0.03378 0.00076 0.09098 28 A3 -0.00020 -0.03653 -0.00057 0.09863 29 A4 0.05224 0.00725 0.00063 0.10276 30 A5 0.04729 -0.01474 -0.00032 0.10679 31 A6 0.02996 -0.05798 -0.00029 0.11505 32 A7 0.05261 -0.00066 0.00095 0.12975 33 A8 -0.13751 0.03879 -0.00005 0.13143 34 A9 0.00099 -0.04191 -0.00078 0.14215 35 A10 0.05295 0.00707 -0.00013 0.15396 36 A11 0.04471 -0.01126 0.00024 0.15837 37 A12 0.02829 -0.05312 0.00083 0.19963 38 A13 0.04794 0.00802 0.00082 0.21507 39 A14 -0.00829 0.00646 0.00023 0.23127 40 A15 -0.03955 -0.01606 -0.00004 0.24998 41 A16 0.04555 0.00932 -0.00014 0.25753 42 A17 -0.00638 0.01159 -0.00046 0.25827 43 A18 -0.03741 -0.01672 0.00054 0.27901 44 A19 -0.00209 0.01268 -0.00085 0.28537 45 A20 -0.00231 -0.01107 -0.00032 0.29496 46 A21 0.05196 0.01456 -0.00018 0.30330 47 A22 0.00099 -0.00781 -0.00118 0.31430 48 A23 -0.04322 0.00347 0.00022 0.34333 49 A24 -0.00634 -0.01484 -0.00019 0.35664 50 A25 0.04645 0.01801 0.00005 0.35825 51 A26 0.00308 -0.01318 -0.00029 0.35835 52 A27 -0.00331 0.01544 -0.00062 0.35854 53 A28 -0.00643 -0.01394 0.00021 0.35886 54 A29 -0.04009 0.00191 -0.00015 0.35964 55 A30 0.00003 -0.01168 0.00003 0.36022 56 A31 -0.06397 0.01042 0.00027 0.36120 57 A32 0.00717 0.01276 0.00013 0.37076 58 A33 0.05605 -0.02272 -0.00029 0.37079 59 A34 0.02779 -0.03933 -0.00008 0.47599 60 A35 0.03645 -0.00780 -0.00046 0.58002 61 A36 0.03020 -0.07567 -0.00012 0.58468 62 A37 0.03223 0.01671 0.00006 1.10350 63 A38 -0.12727 0.00894 -0.00007 1.11159 64 A39 0.04345 0.03265 0.000001000.00000 65 A40 0.02985 -0.01141 0.000001000.00000 66 A41 0.02967 -0.02697 0.000001000.00000 67 A42 0.03419 -0.06830 0.000001000.00000 68 A43 0.02749 0.01683 0.000001000.00000 69 A44 0.04708 0.03512 0.000001000.00000 70 A45 -0.12707 0.00031 0.000001000.00000 71 A46 -0.06110 0.00994 0.000001000.00000 72 A47 0.00474 0.01153 0.000001000.00000 73 A48 0.05398 -0.02133 0.000001000.00000 74 A49 0.04425 -0.04656 0.000001000.00000 75 D1 0.01260 -0.00372 0.000001000.00000 76 D2 0.01195 -0.01715 0.000001000.00000 77 D3 -0.06155 0.11882 0.000001000.00000 78 D4 -0.06220 0.10539 0.000001000.00000 79 D5 -0.05274 0.03499 0.000001000.00000 80 D6 -0.05339 0.02156 0.000001000.00000 81 D7 0.03931 -0.08187 0.000001000.00000 82 D8 0.03810 -0.09105 0.000001000.00000 83 D9 0.05802 -0.10802 0.000001000.00000 84 D10 -0.02845 0.03437 0.000001000.00000 85 D11 -0.02966 0.02519 0.000001000.00000 86 D12 -0.00974 0.00822 0.000001000.00000 87 D13 0.05577 -0.01143 0.000001000.00000 88 D14 0.05456 -0.02061 0.000001000.00000 89 D15 0.07448 -0.03757 0.000001000.00000 90 D16 0.01692 -0.01213 0.000001000.00000 91 D17 0.06873 -0.00996 0.000001000.00000 92 D18 0.13901 -0.00840 0.000001000.00000 93 D19 -0.04841 -0.00499 0.000001000.00000 94 D20 0.00340 -0.00282 0.000001000.00000 95 D21 0.07368 -0.00126 0.000001000.00000 96 D22 -0.12169 0.00518 0.000001000.00000 97 D23 -0.06988 0.00735 0.000001000.00000 98 D24 0.00040 0.00892 0.000001000.00000 99 D25 -0.01044 0.00660 0.000001000.00000 100 D26 -0.01498 -0.00344 0.000001000.00000 101 D27 0.05858 -0.11077 0.000001000.00000 102 D28 0.05404 -0.12081 0.000001000.00000 103 D29 0.05420 -0.03237 0.000001000.00000 104 D30 0.04966 -0.04241 0.000001000.00000 105 D31 -0.04599 0.10170 0.000001000.00000 106 D32 -0.02614 0.08648 0.000001000.00000 107 D33 -0.02604 0.07301 0.000001000.00000 108 D34 0.01823 -0.00904 0.000001000.00000 109 D35 0.03808 -0.02427 0.000001000.00000 110 D36 0.03818 -0.03774 0.000001000.00000 111 D37 -0.06267 0.03075 0.000001000.00000 112 D38 -0.04282 0.01553 0.000001000.00000 113 D39 -0.04272 0.00205 0.000001000.00000 114 D40 -0.05148 0.01006 0.000001000.00000 115 D41 -0.00058 0.01405 0.000001000.00000 116 D42 -0.12195 0.00147 0.000001000.00000 117 D43 0.01141 -0.00220 0.000001000.00000 118 D44 0.06231 0.00180 0.000001000.00000 119 D45 -0.05906 -0.01078 0.000001000.00000 120 D46 0.08435 -0.01062 0.000001000.00000 121 D47 0.13525 -0.00662 0.000001000.00000 122 D48 0.01388 -0.01920 0.000001000.00000 123 D49 -0.00304 -0.00282 0.000001000.00000 124 D50 0.00275 0.01530 0.000001000.00000 125 D51 -0.00251 0.00422 0.000001000.00000 126 D52 0.00328 0.02233 0.000001000.00000 127 D53 -0.00324 0.00162 0.000001000.00000 128 D54 -0.03027 0.01611 0.000001000.00000 129 D55 -0.00290 0.03799 0.000001000.00000 130 D56 -0.00662 -0.02940 0.000001000.00000 131 D57 -0.03365 -0.01491 0.000001000.00000 132 D58 -0.00628 0.00697 0.000001000.00000 133 D59 0.02072 -0.01294 0.000001000.00000 134 D60 -0.00631 0.00155 0.000001000.00000 135 D61 0.02106 0.02343 0.000001000.00000 136 D62 -0.05293 0.03088 0.000001000.00000 137 D63 -0.10942 0.05075 0.000001000.00000 138 D64 -0.01948 -0.07854 0.000001000.00000 139 D65 0.04704 -0.03154 0.000001000.00000 140 D66 -0.00945 -0.01168 0.000001000.00000 141 D67 0.08049 -0.14097 0.000001000.00000 142 D68 0.18758 -0.06772 0.000001000.00000 143 D69 0.09828 -0.01191 0.000001000.00000 144 D70 -0.00133 -0.00752 0.000001000.00000 145 D71 -0.05915 0.02071 0.000001000.00000 146 D72 0.09187 -0.09123 0.000001000.00000 147 D73 0.05621 -0.04832 0.000001000.00000 148 D74 -0.00161 -0.02009 0.000001000.00000 149 D75 0.14942 -0.13203 0.000001000.00000 150 D76 -0.09547 0.08406 0.000001000.00000 151 D77 -0.15328 0.11229 0.000001000.00000 152 D78 -0.00226 0.00035 0.000001000.00000 153 D79 0.06202 0.00005 0.000001000.00000 154 D80 -0.03869 0.00569 0.000001000.00000 155 D81 0.11478 -0.01841 0.000001000.00000 156 D82 0.01407 -0.01277 0.000001000.00000 157 D83 0.02895 0.09535 0.000001000.00000 158 D84 -0.07176 0.10099 0.000001000.00000 159 D85 -0.19034 0.05499 0.000001000.00000 160 D86 -0.09996 0.04939 0.000001000.00000 RFO step: Lambda0=3.909135165D-06 Lambda=-8.01039950D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09101949 RMS(Int)= 0.00301127 Iteration 2 RMS(Cart)= 0.00396821 RMS(Int)= 0.00082232 Iteration 3 RMS(Cart)= 0.00000458 RMS(Int)= 0.00082231 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58945 0.00126 0.00000 0.00603 0.00629 2.59575 R2 2.02977 0.00003 0.00000 -0.00010 -0.00010 2.02967 R3 2.87116 0.00043 0.00000 0.00000 0.00006 2.87121 R4 4.25541 0.00006 0.00000 0.01156 0.01136 4.26678 R5 2.59002 -0.00026 0.00000 -0.00396 -0.00371 2.58630 R6 2.02933 -0.00002 0.00000 0.00038 0.00038 2.02971 R7 2.86670 0.00050 0.00000 0.00156 0.00154 2.86824 R8 4.26487 0.00051 0.00000 0.01733 0.01719 4.28206 R9 2.64173 -0.00106 0.00000 -0.00375 -0.00323 2.63850 R10 2.02841 -0.00025 0.00000 -0.00122 -0.00122 2.02719 R11 2.02778 0.00015 0.00000 0.00063 0.00063 2.02840 R12 2.03794 -0.00038 0.00000 0.00033 0.00033 2.03827 R13 2.04977 -0.00015 0.00000 0.00042 0.00042 2.05019 R14 2.94463 0.00013 0.00000 0.00485 0.00489 2.94953 R15 2.05044 -0.00012 0.00000 -0.00059 -0.00059 2.04985 R16 2.04068 -0.00038 0.00000 -0.00245 -0.00245 2.03823 R17 2.79810 -0.00014 0.00000 0.00034 0.00046 2.79857 R18 2.63845 -0.00036 0.00000 -0.00043 -0.00043 2.63802 R19 2.25080 -0.00008 0.00000 -0.00018 -0.00018 2.25062 R20 2.59662 0.00016 0.00000 -0.00021 -0.00070 2.59593 R21 2.00886 0.00019 0.00000 0.00109 0.00109 2.00995 R22 2.80118 0.00011 0.00000 -0.00176 -0.00184 2.79934 R23 2.00941 0.00001 0.00000 -0.00017 -0.00017 2.00924 R24 2.63872 -0.00023 0.00000 -0.00141 -0.00154 2.63718 R25 2.25138 0.00000 0.00000 -0.00064 -0.00064 2.25075 A1 2.09377 0.00033 0.00000 0.00399 0.00416 2.09793 A2 2.09760 -0.00039 0.00000 -0.01287 -0.01331 2.08429 A3 1.63203 -0.00029 0.00000 0.00902 0.00852 1.64056 A4 2.02087 -0.00006 0.00000 0.00382 0.00416 2.02504 A5 1.71395 -0.00009 0.00000 -0.00564 -0.00455 1.70940 A6 1.72087 0.00067 0.00000 0.00895 0.00807 1.72894 A7 2.09421 -0.00012 0.00000 0.00173 0.00187 2.09608 A8 2.07984 0.00005 0.00000 0.00980 0.00937 2.08920 A9 1.65762 -0.00011 0.00000 -0.01440 -0.01487 1.64274 A10 2.02822 -0.00002 0.00000 -0.00689 -0.00651 2.02171 A11 1.71654 0.00006 0.00000 -0.00269 -0.00158 1.71496 A12 1.71607 0.00026 0.00000 0.00673 0.00576 1.72183 A13 2.07627 -0.00009 0.00000 0.00027 -0.00067 2.07559 A14 2.09963 0.00003 0.00000 -0.00480 -0.00447 2.09517 A15 2.08530 -0.00003 0.00000 -0.00042 -0.00020 2.08510 A16 2.07450 0.00035 0.00000 0.00485 0.00371 2.07822 A17 2.08916 0.00026 0.00000 0.00842 0.00849 2.09765 A18 2.08313 -0.00039 0.00000 -0.00102 -0.00112 2.08201 A19 1.94587 0.00009 0.00000 0.00330 0.00407 1.94994 A20 1.85400 0.00020 0.00000 -0.00731 -0.00665 1.84735 A21 1.96500 -0.00027 0.00000 0.00129 -0.00110 1.96391 A22 1.85709 -0.00028 0.00000 -0.00441 -0.00476 1.85233 A23 1.94020 0.00022 0.00000 0.00760 0.00800 1.94820 A24 1.89562 0.00004 0.00000 -0.00175 -0.00076 1.89486 A25 1.96188 0.00011 0.00000 0.00534 0.00293 1.96481 A26 1.85271 -0.00040 0.00000 -0.00623 -0.00558 1.84713 A27 1.93722 0.00038 0.00000 0.00626 0.00706 1.94429 A28 1.89456 0.00028 0.00000 0.00018 0.00123 1.89579 A29 1.95164 -0.00035 0.00000 0.00353 0.00385 1.95549 A30 1.85961 -0.00004 0.00000 -0.01073 -0.01109 1.84852 A31 1.86037 -0.00007 0.00000 0.00136 0.00102 1.86139 A32 2.28858 0.00004 0.00000 0.00002 -0.00023 2.28835 A33 2.13420 0.00003 0.00000 -0.00172 -0.00206 2.13214 A34 1.65806 0.00041 0.00000 0.02707 0.02849 1.68655 A35 1.86393 -0.00022 0.00000 0.01389 0.01042 1.87435 A36 1.60553 0.00010 0.00000 -0.03490 -0.03343 1.57209 A37 1.88952 -0.00001 0.00000 -0.00375 -0.00375 1.88577 A38 2.08998 -0.00019 0.00000 -0.00048 -0.00061 2.08937 A39 2.20629 0.00007 0.00000 0.00392 0.00430 2.21059 A40 1.88085 0.00015 0.00000 -0.00312 -0.00675 1.87410 A41 1.72407 0.00000 0.00000 -0.05320 -0.05169 1.67238 A42 1.54707 -0.00003 0.00000 0.03004 0.03156 1.57863 A43 1.88043 -0.00008 0.00000 0.00378 0.00350 1.88393 A44 2.20964 0.00005 0.00000 -0.00095 -0.00073 2.20890 A45 2.08928 -0.00003 0.00000 0.00673 0.00677 2.09605 A46 1.86539 -0.00016 0.00000 -0.00288 -0.00327 1.86212 A47 2.28685 0.00012 0.00000 0.00180 0.00193 2.28878 A48 2.13062 0.00006 0.00000 0.00152 0.00163 2.13225 A49 1.92311 0.00028 0.00000 -0.00053 -0.00057 1.92255 D1 2.94946 0.00017 0.00000 0.02140 0.02102 2.97048 D2 0.09612 -0.00059 0.00000 -0.02575 -0.02579 0.07033 D3 -0.60433 -0.00015 0.00000 0.00829 0.00844 -0.59589 D4 2.82552 -0.00091 0.00000 -0.03886 -0.03837 2.78715 D5 1.17696 0.00039 0.00000 0.02185 0.02042 1.19738 D6 -1.67637 -0.00038 0.00000 -0.02530 -0.02639 -1.70276 D7 2.69907 0.00034 0.00000 0.09959 0.09892 2.79799 D8 -1.56809 0.00016 0.00000 0.09182 0.09150 -1.47658 D9 0.50457 0.00018 0.00000 0.08578 0.08578 0.59035 D10 -0.83823 0.00013 0.00000 0.08725 0.08707 -0.75116 D11 1.17780 -0.00005 0.00000 0.07949 0.07965 1.25745 D12 -3.03273 -0.00003 0.00000 0.07345 0.07393 -2.95880 D13 0.96804 0.00037 0.00000 0.08661 0.08734 1.05538 D14 2.98407 0.00019 0.00000 0.07885 0.07992 3.06399 D15 -1.22646 0.00021 0.00000 0.07280 0.07420 -1.15226 D16 -3.04006 0.00030 0.00000 0.10734 0.10730 -2.93277 D17 -1.10639 0.00039 0.00000 0.11588 0.11616 -0.99023 D18 1.14710 0.00044 0.00000 0.10960 0.10993 1.25703 D19 1.13201 0.00003 0.00000 0.10231 0.10204 1.23404 D20 3.06568 0.00012 0.00000 0.11084 0.11090 -3.10660 D21 -0.96401 0.00017 0.00000 0.10456 0.10467 -0.85935 D22 -0.92392 -0.00005 0.00000 0.09756 0.09688 -0.82703 D23 1.00976 0.00004 0.00000 0.10609 0.10574 1.11551 D24 -3.01994 0.00009 0.00000 0.09981 0.09951 -2.92042 D25 -2.96510 0.00014 0.00000 0.02392 0.02427 -2.94083 D26 -0.04837 -0.00031 0.00000 -0.00106 -0.00111 -0.04949 D27 0.61349 0.00035 0.00000 0.01375 0.01354 0.62702 D28 -2.75297 -0.00009 0.00000 -0.01123 -0.01185 -2.76482 D29 -1.17399 0.00011 0.00000 0.01234 0.01374 -1.16025 D30 1.74274 -0.00034 0.00000 -0.01264 -0.01164 1.73110 D31 -0.64164 -0.00016 0.00000 0.08255 0.08244 -0.55920 D32 1.42717 -0.00001 0.00000 0.08182 0.08205 1.50922 D33 -2.84211 -0.00009 0.00000 0.06876 0.06932 -2.77279 D34 2.92084 0.00007 0.00000 0.07084 0.07030 2.99114 D35 -1.29354 0.00022 0.00000 0.07011 0.06991 -1.22363 D36 0.72036 0.00014 0.00000 0.05705 0.05718 0.77754 D37 1.11219 -0.00013 0.00000 0.07214 0.07078 1.18297 D38 -3.10218 0.00002 0.00000 0.07141 0.07038 -3.03180 D39 -1.08828 -0.00005 0.00000 0.05835 0.05766 -1.03063 D40 0.91299 0.00028 0.00000 0.11755 0.11721 1.03020 D41 2.86631 0.00024 0.00000 0.09907 0.09905 2.96536 D42 -1.32488 0.00020 0.00000 0.10757 0.10706 -1.21782 D43 3.03050 0.00014 0.00000 0.11558 0.11558 -3.13710 D44 -1.29937 0.00010 0.00000 0.09711 0.09742 -1.20195 D45 0.79263 0.00007 0.00000 0.10561 0.10543 0.89806 D46 -1.18965 0.00020 0.00000 0.10941 0.10983 -1.07982 D47 0.76367 0.00016 0.00000 0.09093 0.09167 0.85534 D48 2.85566 0.00012 0.00000 0.09943 0.09968 2.95534 D49 0.02756 -0.00020 0.00000 -0.05800 -0.05798 -0.03042 D50 2.88191 0.00067 0.00000 -0.00944 -0.00999 2.87192 D51 -2.89104 0.00024 0.00000 -0.03266 -0.03219 -2.92323 D52 -0.03670 0.00110 0.00000 0.01590 0.01581 -0.02089 D53 0.09349 -0.00034 0.00000 -0.12322 -0.12323 -0.02974 D54 -1.95054 -0.00009 0.00000 -0.11880 -0.11886 -2.06940 D55 2.28614 -0.00001 0.00000 -0.10783 -0.10828 2.17786 D56 -2.10408 -0.00042 0.00000 -0.13467 -0.13423 -2.23831 D57 2.13508 -0.00017 0.00000 -0.13025 -0.12987 2.00521 D58 0.08858 -0.00009 0.00000 -0.11927 -0.11929 -0.03071 D59 2.14164 -0.00022 0.00000 -0.13261 -0.13256 2.00908 D60 0.09761 0.00003 0.00000 -0.12819 -0.12819 -0.03058 D61 -1.94890 0.00010 0.00000 -0.11721 -0.11761 -2.06651 D62 1.82837 -0.00050 0.00000 0.03705 0.03445 1.86281 D63 -0.08330 -0.00041 0.00000 0.01261 0.01307 -0.07023 D64 -2.79376 -0.00017 0.00000 0.01225 0.01210 -2.78167 D65 -1.30455 0.00017 0.00000 0.08325 0.08107 -1.22348 D66 3.06697 0.00026 0.00000 0.05880 0.05969 3.12666 D67 0.35650 0.00050 0.00000 0.05844 0.05872 0.41522 D68 0.10618 0.00037 0.00000 0.01781 0.01701 0.12319 D69 -3.04314 -0.00022 0.00000 -0.02334 -0.02447 -3.06761 D70 0.10750 -0.00002 0.00000 -0.13009 -0.13009 -0.02259 D71 -1.73755 -0.00005 0.00000 -0.07016 -0.07051 -1.80806 D72 1.88673 0.00009 0.00000 -0.09297 -0.09378 1.79295 D73 1.87501 0.00034 0.00000 -0.09573 -0.09541 1.77961 D74 0.02997 0.00031 0.00000 -0.03580 -0.03583 -0.00586 D75 -2.62894 0.00045 0.00000 -0.05862 -0.05910 -2.68804 D76 -1.73429 -0.00001 0.00000 -0.09694 -0.09612 -1.83041 D77 2.70385 -0.00004 0.00000 -0.03700 -0.03654 2.66731 D78 0.04494 0.00011 0.00000 -0.05982 -0.05981 -0.01487 D79 -1.91975 -0.00024 0.00000 0.07042 0.07285 -1.84690 D80 1.19434 0.00019 0.00000 0.08888 0.09094 1.28528 D81 0.03390 -0.00010 0.00000 0.04648 0.04605 0.07995 D82 -3.13520 0.00033 0.00000 0.06494 0.06414 -3.07106 D83 2.73210 -0.00020 0.00000 0.06500 0.06516 2.79726 D84 -0.43700 0.00023 0.00000 0.08346 0.08325 -0.35375 D85 -0.08860 -0.00018 0.00000 -0.03897 -0.03813 -0.12674 D86 3.07748 -0.00057 0.00000 -0.05542 -0.05424 3.02323 Item Value Threshold Converged? Maximum Force 0.001262 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.383631 0.001800 NO RMS Displacement 0.090916 0.001200 NO Predicted change in Energy=-6.275759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039704 1.368962 -0.000841 2 6 0 -1.032174 -1.356842 0.012827 3 6 0 -1.958698 -0.702299 -0.752827 4 6 0 -1.951588 0.693739 -0.775015 5 1 0 -0.909964 2.428566 -0.119160 6 1 0 -0.896656 -2.416900 -0.094637 7 1 0 -2.519101 -1.239009 -1.493550 8 1 0 -2.492129 1.209455 -1.545733 9 6 0 -0.631884 0.793535 1.344926 10 1 0 0.302954 1.207030 1.689155 11 1 0 -1.386356 1.125933 2.050136 12 6 0 -0.605110 -0.767058 1.344558 13 1 0 -1.325460 -1.125992 2.071821 14 1 0 0.350817 -1.155559 1.658590 15 6 0 1.777656 1.141385 -0.273341 16 6 0 0.734190 0.698707 -1.226436 17 6 0 0.727114 -0.674892 -1.241949 18 6 0 1.772319 -1.147221 -0.304481 19 8 0 2.295349 -0.012654 0.317384 20 1 0 0.433904 1.344237 -2.016632 21 1 0 0.408187 -1.297607 -2.042574 22 8 0 2.137355 2.231705 0.043269 23 8 0 2.158193 -2.244814 -0.049573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725849 0.000000 3 C 2.387500 1.368613 0.000000 4 C 1.373610 2.381365 1.396232 0.000000 5 H 1.074055 3.789680 3.362097 2.127147 0.000000 6 H 3.789725 1.074075 2.121557 3.354381 4.845547 7 H 3.349374 2.119908 1.072744 2.138662 4.234310 8 H 2.126422 3.338632 2.137300 1.073384 2.454504 9 C 1.519381 2.561023 2.898020 2.499145 2.212284 10 H 2.164495 3.341569 3.837171 3.379137 2.496662 11 H 2.094215 3.231137 3.395086 2.913376 2.574810 12 C 2.561553 1.517806 2.497082 2.905086 3.528090 13 H 3.256130 2.092550 2.925602 3.436268 4.196180 14 H 3.325728 2.159101 3.369605 3.826671 4.194749 15 C 2.839643 3.770699 4.193974 3.789371 2.983942 16 C 2.257881 2.980117 3.072258 2.723456 2.630916 17 C 2.973102 2.265968 2.730123 3.044113 3.684038 18 C 3.785611 2.830160 3.784106 4.180673 4.473840 19 O 3.623909 3.601667 4.440482 4.441712 4.052673 20 H 2.497108 3.682922 3.392647 2.766827 2.565571 21 H 3.657274 2.510542 2.760432 3.337769 4.395613 22 O 3.292412 4.787955 5.100960 4.444591 3.057987 23 O 4.825795 3.312224 4.452270 5.104083 5.590967 6 7 8 9 10 6 H 0.000000 7 H 2.444732 0.000000 8 H 4.219203 2.449169 0.000000 9 C 3.528362 3.968598 3.462572 0.000000 10 H 4.213531 4.906802 4.275160 1.078608 0.000000 11 H 4.170315 4.408375 3.762975 1.084913 1.729350 12 C 2.208679 3.455569 3.977591 1.560823 2.200080 13 H 2.558097 3.761572 4.461181 2.166567 2.870742 14 H 2.494189 4.263729 4.893191 2.205234 2.363271 15 C 4.454803 5.061354 4.455859 2.923298 2.455697 16 C 3.694271 3.796050 3.282065 2.913255 2.990824 17 C 2.643396 3.304457 3.742536 3.270332 3.508976 18 C 2.963030 4.454054 5.027937 3.502467 3.417033 19 O 4.017345 5.287945 5.280597 3.205383 2.709063 20 H 4.428387 3.958157 2.966746 3.569208 3.710638 21 H 2.598056 2.978905 3.865753 4.114581 4.495562 22 O 5.552817 6.007516 5.000204 3.381025 2.669068 23 O 3.060024 4.997379 5.982973 4.354391 4.287227 11 12 13 14 15 11 H 0.000000 12 C 2.166010 0.000000 13 H 2.252853 1.084735 0.000000 14 H 2.894181 1.078585 1.726714 0.000000 15 C 3.925526 3.455044 4.502235 3.323278 0.000000 16 C 3.926215 3.248416 4.295369 3.450892 1.480938 17 C 4.306686 2.910899 3.923981 2.964079 2.310996 18 C 4.548481 2.918223 3.904293 2.423713 2.288824 19 O 4.225371 3.168103 4.174666 2.624170 1.395983 20 H 4.460897 4.103013 5.090467 4.445575 2.210404 21 H 5.083719 3.575041 4.468024 3.704333 3.309729 22 O 4.203187 4.266972 5.232614 4.156265 1.190976 23 O 5.323020 3.429754 4.229411 2.714941 3.414853 16 17 18 19 20 16 C 0.000000 17 C 1.373706 0.000000 18 C 2.309798 1.481349 0.000000 19 O 2.307951 2.308559 1.395536 0.000000 20 H 1.063621 2.182427 3.306082 3.279293 0.000000 21 H 2.181199 1.063244 2.214597 3.283578 2.642096 22 O 2.435386 3.476906 3.416332 2.266550 2.816476 23 O 3.475214 2.436063 1.191044 2.266276 4.441147 21 22 23 21 H 0.000000 22 O 4.449360 0.000000 23 O 2.816341 4.477530 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 1.392461 -1.349795 0.071897 2 6 0 1.346959 1.374773 0.141953 3 6 0 2.287650 0.749105 -0.630536 4 6 0 2.300091 -0.646135 -0.681678 5 1 0 1.278261 -2.408393 -0.069251 6 1 0 1.197453 2.434874 0.055510 7 1 0 2.845540 1.308764 -1.356015 8 1 0 2.852950 -1.138224 -1.459077 9 6 0 0.967585 -0.808152 1.426380 10 1 0 0.036275 -1.241536 1.755369 11 1 0 1.721813 -1.144741 2.129861 12 6 0 0.919130 0.751595 1.458140 13 1 0 1.629484 1.105196 2.197743 14 1 0 -0.044208 1.120295 1.773398 15 6 0 -1.425882 -1.155367 -0.215701 16 6 0 -0.382242 -0.678649 -1.152040 17 6 0 -0.394150 0.694943 -1.139055 18 6 0 -1.452139 1.133248 -0.199404 19 8 0 -1.963548 -0.021097 0.395128 20 1 0 -0.067674 -1.303410 -1.953296 21 1 0 -0.078497 1.338505 -1.924344 22 8 0 -1.772528 -2.256883 0.075718 23 8 0 -1.854945 2.219889 0.075449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2010646 0.9016924 0.6875052 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 824.2871007214 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998385 -0.038283 -0.000895 -0.041972 Ang= -6.51 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) = -605.603380320 A.U. after 14 cycles NFock= 14 Conv=0.40D-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 -0.001196365 -0.001931958 -0.002256904 2 6 0.000914675 -0.001245561 0.001140458 3 6 0.000034195 0.000408992 -0.001829194 4 6 0.000488945 0.003147807 0.003280608 5 1 -0.000130516 -0.000204686 -0.000251293 6 1 -0.000284355 -0.000071769 0.000047010 7 1 0.000429301 0.000062734 -0.000840357 8 1 -0.000134957 0.000292223 0.000557623 9 6 -0.000740962 -0.001222189 0.000176646 10 1 0.000687557 0.000419543 -0.000913634 11 1 -0.000122025 -0.000372044 0.000071151 12 6 -0.000142707 0.000231289 0.000302767 13 1 -0.000392523 0.000507480 0.000112289 14 1 0.000711038 0.000892119 -0.000104672 15 6 -0.003400702 -0.000665121 0.004502070 16 6 -0.000341460 -0.000432280 -0.001333893 17 6 0.000177779 0.000466436 0.000978105 18 6 0.001062550 -0.000243501 -0.001707296 19 8 0.000552404 0.000437921 -0.001171568 20 1 0.000216294 -0.000348878 -0.000060705 21 1 0.000599471 -0.000183548 0.000113274 22 8 0.001609282 0.000537558 -0.001467796 23 8 -0.000596918 -0.000482568 0.000655312 ------------------------------------------------------------------- Cartesian Forces: Max 0.004502070 RMS 0.001165163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003407678 RMS 0.000509957 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 15 17 18 19 21 22 25 26 27 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 --- -0.07243 0.00114 0.00435 0.01093 0.01488 Eigenvalues --- 0.01589 0.01665 0.01924 0.02302 0.02603 Eigenvalues --- 0.02746 0.02922 0.03330 0.03854 0.04367 Eigenvalues --- 0.04574 0.04923 0.05038 0.05397 0.06640 Eigenvalues --- 0.07018 0.07267 0.07409 0.07587 0.08382 Eigenvalues --- 0.08853 0.09172 0.09773 0.10236 0.10806 Eigenvalues --- 0.11535 0.12955 0.13042 0.14307 0.15469 Eigenvalues --- 0.15861 0.19976 0.21659 0.23262 0.24980 Eigenvalues --- 0.25817 0.25855 0.27967 0.28890 0.29500 Eigenvalues --- 0.30333 0.31514 0.34379 0.35669 0.35825 Eigenvalues --- 0.35839 0.35867 0.35886 0.35971 0.36024 Eigenvalues --- 0.36126 0.37075 0.37079 0.47934 0.58060 Eigenvalues --- 0.58437 1.10351 1.111671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R20 R1 1 0.57053 0.55197 0.18198 -0.17189 -0.15489 R5 D67 D75 D28 D3 1 -0.14299 -0.14261 -0.13806 -0.12045 0.11555 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02436 -0.15489 0.00063 -0.07243 2 R2 0.00080 -0.00074 0.00017 0.00114 3 R3 0.00213 0.00282 0.00022 0.00435 4 R4 -0.43531 0.55197 0.00013 0.01093 5 R5 0.02364 -0.14299 0.00079 0.01488 6 R6 0.00080 0.00029 -0.00052 0.01589 7 R7 0.00293 0.00393 -0.00023 0.01665 8 R8 -0.43933 0.57053 -0.00076 0.01924 9 R9 -0.21574 0.18198 -0.00007 0.02302 10 R10 -0.00021 0.00204 -0.00043 0.02603 11 R11 -0.00030 0.00252 0.00011 0.02746 12 R12 0.00065 0.00129 0.00117 0.02922 13 R13 -0.00049 0.00093 0.00006 0.03330 14 R14 -0.24415 -0.01598 -0.00034 0.03854 15 R15 -0.00047 0.00125 -0.00079 0.04367 16 R16 0.00065 0.00029 -0.00171 0.04574 17 R17 0.00228 0.00990 -0.00098 0.04923 18 R18 0.06378 -0.00683 0.00104 0.05038 19 R19 -0.00022 -0.00863 -0.00031 0.05397 20 R20 0.01075 -0.17189 0.00023 0.06640 21 R21 0.00243 -0.00424 -0.00025 0.07018 22 R22 0.00119 0.00769 0.00011 0.07267 23 R23 0.00248 -0.00528 -0.00013 0.07409 24 R24 0.06312 -0.00684 0.00078 0.07587 25 R25 -0.00023 -0.00910 0.00113 0.08382 26 A1 0.05409 0.00353 -0.00016 0.08853 27 A2 -0.13842 0.03495 -0.00068 0.09172 28 A3 0.00166 -0.03609 -0.00026 0.09773 29 A4 0.05227 0.00613 0.00031 0.10236 30 A5 0.04795 -0.01525 -0.00066 0.10806 31 A6 0.02754 -0.05702 0.00012 0.11535 32 A7 0.05454 0.00215 -0.00088 0.12955 33 A8 -0.13885 0.03282 0.00036 0.13042 34 A9 0.00117 -0.03976 -0.00145 0.14307 35 A10 0.05220 0.00864 -0.00024 0.15469 36 A11 0.04535 -0.01160 -0.00008 0.15861 37 A12 0.03022 -0.05419 0.00099 0.19976 38 A13 0.04572 0.00888 -0.00183 0.21659 39 A14 -0.00703 0.00745 -0.00063 0.23262 40 A15 -0.03787 -0.01757 0.00008 0.24980 41 A16 0.04661 0.00981 -0.00034 0.25817 42 A17 -0.00760 0.00977 0.00146 0.25855 43 A18 -0.03833 -0.01580 0.00035 0.27967 44 A19 -0.00350 0.01093 0.00355 0.28890 45 A20 0.00141 -0.01321 -0.00111 0.29500 46 A21 0.04840 0.02099 0.00075 0.30333 47 A22 0.00086 -0.00787 -0.00167 0.31514 48 A23 -0.04182 0.00484 0.00040 0.34379 49 A24 -0.00585 -0.01978 0.00008 0.35669 50 A25 0.04932 0.01428 0.00010 0.35825 51 A26 0.00060 -0.01267 -0.00019 0.35839 52 A27 -0.00307 0.01751 0.00062 0.35867 53 A28 -0.00594 -0.01627 -0.00013 0.35886 54 A29 -0.04285 0.00471 -0.00010 0.35971 55 A30 0.00140 -0.01155 -0.00022 0.36024 56 A31 -0.06370 0.00642 -0.00016 0.36126 57 A32 0.00479 0.01480 -0.00002 0.37075 58 A33 0.05428 -0.01801 0.00044 0.37079 59 A34 0.03002 -0.05025 -0.00034 0.47934 60 A35 0.03373 -0.00822 -0.00020 0.58060 61 A36 0.03157 -0.06655 -0.00041 0.58437 62 A37 0.02885 0.01808 -0.00013 1.10351 63 A38 -0.12622 0.00832 0.00071 1.11167 64 A39 0.04540 0.03214 0.000001000.00000 65 A40 0.03185 -0.01241 0.000001000.00000 66 A41 0.03074 -0.02960 0.000001000.00000 67 A42 0.03278 -0.06673 0.000001000.00000 68 A43 0.02979 0.01723 0.000001000.00000 69 A44 0.04490 0.03609 0.000001000.00000 70 A45 -0.12610 -0.00286 0.000001000.00000 71 A46 -0.06399 0.00692 0.000001000.00000 72 A47 0.00712 0.01179 0.000001000.00000 73 A48 0.05607 -0.01867 0.000001000.00000 74 A49 0.04230 -0.04040 0.000001000.00000 75 D1 0.01118 -0.00453 0.000001000.00000 76 D2 0.01326 -0.02005 0.000001000.00000 77 D3 -0.06187 0.11555 0.000001000.00000 78 D4 -0.05980 0.10003 0.000001000.00000 79 D5 -0.05637 0.03464 0.000001000.00000 80 D6 -0.05430 0.01912 0.000001000.00000 81 D7 0.03118 -0.07580 0.000001000.00000 82 D8 0.03125 -0.08725 0.000001000.00000 83 D9 0.05153 -0.10802 0.000001000.00000 84 D10 -0.03598 0.03841 0.000001000.00000 85 D11 -0.03591 0.02696 0.000001000.00000 86 D12 -0.01563 0.00620 0.000001000.00000 87 D13 0.04864 -0.00819 0.000001000.00000 88 D14 0.04872 -0.01964 0.000001000.00000 89 D15 0.06900 -0.04040 0.000001000.00000 90 D16 0.00731 -0.00324 0.000001000.00000 91 D17 0.05816 -0.00497 0.000001000.00000 92 D18 0.12835 0.00079 0.000001000.00000 93 D19 -0.05637 0.00311 0.000001000.00000 94 D20 -0.00552 0.00137 0.000001000.00000 95 D21 0.06468 0.00713 0.000001000.00000 96 D22 -0.12974 0.01448 0.000001000.00000 97 D23 -0.07889 0.01275 0.000001000.00000 98 D24 -0.00869 0.01851 0.000001000.00000 99 D25 -0.01343 0.00567 0.000001000.00000 100 D26 -0.01507 -0.00246 0.000001000.00000 101 D27 0.05955 -0.11232 0.000001000.00000 102 D28 0.05791 -0.12045 0.000001000.00000 103 D29 0.05121 -0.03168 0.000001000.00000 104 D30 0.04957 -0.03982 0.000001000.00000 105 D31 -0.05380 0.09964 0.000001000.00000 106 D32 -0.03358 0.07978 0.000001000.00000 107 D33 -0.03310 0.06763 0.000001000.00000 108 D34 0.01306 -0.01163 0.000001000.00000 109 D35 0.03329 -0.03149 0.000001000.00000 110 D36 0.03377 -0.04364 0.000001000.00000 111 D37 -0.06929 0.02827 0.000001000.00000 112 D38 -0.04906 0.00841 0.000001000.00000 113 D39 -0.04858 -0.00374 0.000001000.00000 114 D40 -0.06150 0.01186 0.000001000.00000 115 D41 -0.01078 0.01644 0.000001000.00000 116 D42 -0.13170 0.00334 0.000001000.00000 117 D43 0.00248 0.00358 0.000001000.00000 118 D44 0.05319 0.00816 0.000001000.00000 119 D45 -0.06772 -0.00494 0.000001000.00000 120 D46 0.07549 -0.00358 0.000001000.00000 121 D47 0.12621 0.00100 0.000001000.00000 122 D48 0.00529 -0.01209 0.000001000.00000 123 D49 0.00204 -0.00066 0.000001000.00000 124 D50 0.00415 0.01826 0.000001000.00000 125 D51 -0.00073 0.00381 0.000001000.00000 126 D52 0.00138 0.02273 0.000001000.00000 127 D53 0.00171 0.00536 0.000001000.00000 128 D54 -0.02427 0.02292 0.000001000.00000 129 D55 0.00257 0.04447 0.000001000.00000 130 D56 0.00153 -0.03008 0.000001000.00000 131 D57 -0.02444 -0.01251 0.000001000.00000 132 D58 0.00240 0.00903 0.000001000.00000 133 D59 0.02809 -0.01115 0.000001000.00000 134 D60 0.00212 0.00642 0.000001000.00000 135 D61 0.02896 0.02796 0.000001000.00000 136 D62 -0.05504 0.02997 0.000001000.00000 137 D63 -0.11043 0.05410 0.000001000.00000 138 D64 -0.02056 -0.07519 0.000001000.00000 139 D65 0.04197 -0.03744 0.000001000.00000 140 D66 -0.01342 -0.01332 0.000001000.00000 141 D67 0.07645 -0.14261 0.000001000.00000 142 D68 0.18616 -0.06772 0.000001000.00000 143 D69 0.09837 -0.00654 0.000001000.00000 144 D70 0.00030 -0.00354 0.000001000.00000 145 D71 -0.05854 0.02788 0.000001000.00000 146 D72 0.09401 -0.08539 0.000001000.00000 147 D73 0.05935 -0.05621 0.000001000.00000 148 D74 0.00051 -0.02479 0.000001000.00000 149 D75 0.15306 -0.13806 0.000001000.00000 150 D76 -0.09330 0.07667 0.000001000.00000 151 D77 -0.15214 0.10810 0.000001000.00000 152 D78 0.00042 -0.00518 0.000001000.00000 153 D79 0.05629 0.00769 0.000001000.00000 154 D80 -0.04376 0.01191 0.000001000.00000 155 D81 0.10916 -0.01306 0.000001000.00000 156 D82 0.00912 -0.00884 0.000001000.00000 157 D83 0.01792 0.10321 0.000001000.00000 158 D84 -0.08212 0.10742 0.000001000.00000 159 D85 -0.18570 0.05309 0.000001000.00000 160 D86 -0.09645 0.04915 0.000001000.00000 RFO step: Lambda0=5.563719336D-06 Lambda=-4.46620719D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01424097 RMS(Int)= 0.00012101 Iteration 2 RMS(Cart)= 0.00013894 RMS(Int)= 0.00004164 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59575 -0.00341 0.00000 -0.00679 -0.00680 2.58895 R2 2.02967 -0.00019 0.00000 -0.00021 -0.00021 2.02946 R3 2.87121 -0.00054 0.00000 -0.00228 -0.00227 2.86895 R4 4.26678 -0.00010 0.00000 -0.00710 -0.00711 4.25967 R5 2.58630 0.00176 0.00000 0.00571 0.00572 2.59202 R6 2.02971 0.00003 0.00000 -0.00002 -0.00002 2.02969 R7 2.86824 0.00032 0.00000 0.00198 0.00198 2.87022 R8 4.28206 -0.00032 0.00000 -0.01528 -0.01528 4.26678 R9 2.63850 0.00102 0.00000 0.00008 0.00008 2.63857 R10 2.02719 0.00032 0.00000 0.00068 0.00068 2.02788 R11 2.02840 -0.00019 0.00000 -0.00054 -0.00054 2.02786 R12 2.03827 0.00047 0.00000 0.00076 0.00076 2.03904 R13 2.05019 0.00002 0.00000 -0.00022 -0.00022 2.04997 R14 2.94953 -0.00128 0.00000 -0.00424 -0.00423 2.94530 R15 2.04985 0.00017 0.00000 0.00018 0.00018 2.05004 R16 2.03823 0.00028 0.00000 0.00066 0.00066 2.03889 R17 2.79857 0.00046 0.00000 0.00082 0.00085 2.79942 R18 2.63802 -0.00032 0.00000 0.00016 0.00018 2.63821 R19 2.25062 0.00059 0.00000 0.00055 0.00055 2.25117 R20 2.59593 -0.00045 0.00000 0.00206 0.00206 2.59799 R21 2.00995 -0.00023 0.00000 -0.00069 -0.00069 2.00926 R22 2.79934 -0.00035 0.00000 -0.00093 -0.00097 2.79838 R23 2.00924 -0.00016 0.00000 -0.00021 -0.00021 2.00903 R24 2.63718 0.00021 0.00000 0.00107 0.00105 2.63823 R25 2.25075 0.00039 0.00000 0.00047 0.00047 2.25121 A1 2.09793 -0.00053 0.00000 -0.00337 -0.00335 2.09458 A2 2.08429 0.00043 0.00000 0.00271 0.00267 2.08696 A3 1.64056 0.00072 0.00000 0.00547 0.00546 1.64602 A4 2.02504 0.00005 0.00000 -0.00028 -0.00025 2.02478 A5 1.70940 0.00023 0.00000 0.00345 0.00347 1.71286 A6 1.72894 -0.00086 0.00000 -0.00685 -0.00685 1.72209 A7 2.09608 0.00028 0.00000 -0.00072 -0.00070 2.09538 A8 2.08920 -0.00045 0.00000 -0.00103 -0.00107 2.08813 A9 1.64274 0.00010 0.00000 -0.00107 -0.00108 1.64166 A10 2.02171 0.00029 0.00000 0.00235 0.00238 2.02410 A11 1.71496 -0.00012 0.00000 -0.00008 -0.00007 1.71489 A12 1.72183 -0.00030 0.00000 -0.00038 -0.00040 1.72144 A13 2.07559 -0.00039 0.00000 0.00048 0.00034 2.07594 A14 2.09517 0.00035 0.00000 0.00019 0.00025 2.09542 A15 2.08510 0.00008 0.00000 -0.00003 0.00004 2.08514 A16 2.07822 0.00016 0.00000 -0.00083 -0.00098 2.07723 A17 2.09765 -0.00049 0.00000 -0.00277 -0.00270 2.09495 A18 2.08201 0.00025 0.00000 0.00282 0.00289 2.08490 A19 1.94994 -0.00069 0.00000 -0.00645 -0.00641 1.94352 A20 1.84735 -0.00014 0.00000 0.00281 0.00283 1.85019 A21 1.96391 0.00072 0.00000 0.00083 0.00074 1.96464 A22 1.85233 0.00039 0.00000 0.00352 0.00351 1.85584 A23 1.94820 0.00003 0.00000 -0.00007 -0.00004 1.94816 A24 1.89486 -0.00033 0.00000 -0.00010 -0.00009 1.89477 A25 1.96481 -0.00033 0.00000 0.00033 0.00023 1.96504 A26 1.84713 0.00062 0.00000 0.00230 0.00234 1.84946 A27 1.94429 0.00018 0.00000 0.00080 0.00082 1.94511 A28 1.89579 -0.00043 0.00000 -0.00239 -0.00238 1.89341 A29 1.95549 -0.00025 0.00000 -0.00613 -0.00609 1.94940 A30 1.84852 0.00029 0.00000 0.00587 0.00584 1.85437 A31 1.86139 -0.00006 0.00000 0.00020 0.00010 1.86149 A32 2.28835 -0.00002 0.00000 -0.00021 -0.00046 2.28789 A33 2.13214 0.00016 0.00000 0.00178 0.00153 2.13367 A34 1.68655 -0.00031 0.00000 -0.00487 -0.00488 1.68167 A35 1.87435 0.00046 0.00000 0.00161 0.00155 1.87590 A36 1.57209 -0.00009 0.00000 0.00716 0.00719 1.57929 A37 1.88577 -0.00026 0.00000 -0.00139 -0.00134 1.88443 A38 2.08937 0.00029 0.00000 0.00101 0.00099 2.09036 A39 2.21059 -0.00005 0.00000 -0.00184 -0.00188 2.20871 A40 1.87410 -0.00041 0.00000 -0.00074 -0.00081 1.87329 A41 1.67238 0.00001 0.00000 0.01167 0.01170 1.68408 A42 1.57863 0.00041 0.00000 -0.00152 -0.00148 1.57714 A43 1.88393 0.00050 0.00000 0.00176 0.00174 1.88568 A44 2.20890 -0.00007 0.00000 -0.00066 -0.00067 2.20823 A45 2.09605 -0.00048 0.00000 -0.00513 -0.00514 2.09091 A46 1.86212 -0.00032 0.00000 -0.00129 -0.00131 1.86081 A47 2.28878 0.00000 0.00000 -0.00036 -0.00036 2.28842 A48 2.13225 0.00032 0.00000 0.00157 0.00156 2.13381 A49 1.92255 0.00021 0.00000 0.00134 0.00141 1.92396 D1 2.97048 -0.00027 0.00000 -0.01460 -0.01462 2.95586 D2 0.07033 0.00006 0.00000 -0.01134 -0.01136 0.05898 D3 -0.59589 -0.00039 0.00000 -0.01715 -0.01716 -0.61305 D4 2.78715 -0.00006 0.00000 -0.01389 -0.01389 2.77326 D5 1.19738 -0.00088 0.00000 -0.02134 -0.02135 1.17603 D6 -1.70276 -0.00055 0.00000 -0.01808 -0.01808 -1.72085 D7 2.79799 0.00033 0.00000 -0.01590 -0.01592 2.78208 D8 -1.47658 0.00037 0.00000 -0.01334 -0.01335 -1.48993 D9 0.59035 0.00027 0.00000 -0.01125 -0.01127 0.57908 D10 -0.75116 0.00007 0.00000 -0.01912 -0.01913 -0.77028 D11 1.25745 0.00011 0.00000 -0.01656 -0.01656 1.24089 D12 -2.95880 0.00001 0.00000 -0.01447 -0.01449 -2.97328 D13 1.05538 -0.00011 0.00000 -0.01894 -0.01892 1.03646 D14 3.06399 -0.00007 0.00000 -0.01638 -0.01635 3.04764 D15 -1.15226 -0.00017 0.00000 -0.01429 -0.01428 -1.16654 D16 -2.93277 -0.00017 0.00000 -0.01020 -0.01018 -2.94295 D17 -0.99023 -0.00046 0.00000 -0.01316 -0.01310 -1.00333 D18 1.25703 -0.00043 0.00000 -0.01186 -0.01180 1.24523 D19 1.23404 0.00019 0.00000 -0.00845 -0.00848 1.22556 D20 -3.10660 -0.00010 0.00000 -0.01141 -0.01140 -3.11801 D21 -0.85935 -0.00007 0.00000 -0.01011 -0.01010 -0.86945 D22 -0.82703 0.00029 0.00000 -0.00738 -0.00742 -0.83446 D23 1.11551 0.00000 0.00000 -0.01034 -0.01034 1.10516 D24 -2.92042 0.00003 0.00000 -0.00903 -0.00904 -2.92947 D25 -2.94083 -0.00036 0.00000 -0.01744 -0.01743 -2.95826 D26 -0.04949 -0.00020 0.00000 -0.01456 -0.01457 -0.06405 D27 0.62702 -0.00075 0.00000 -0.01962 -0.01963 0.60739 D28 -2.76482 -0.00060 0.00000 -0.01674 -0.01676 -2.78158 D29 -1.16025 -0.00038 0.00000 -0.01833 -0.01831 -1.17855 D30 1.73110 -0.00022 0.00000 -0.01545 -0.01544 1.71565 D31 -0.55920 0.00038 0.00000 -0.00953 -0.00951 -0.56871 D32 1.50922 0.00006 0.00000 -0.01081 -0.01080 1.49841 D33 -2.77279 0.00083 0.00000 -0.00219 -0.00216 -2.77495 D34 2.99114 0.00000 0.00000 -0.01094 -0.01093 2.98020 D35 -1.22363 -0.00032 0.00000 -0.01222 -0.01223 -1.23586 D36 0.77754 0.00045 0.00000 -0.00360 -0.00358 0.77396 D37 1.18297 0.00021 0.00000 -0.01129 -0.01129 1.17168 D38 -3.03180 -0.00011 0.00000 -0.01257 -0.01259 -3.04439 D39 -1.03063 0.00066 0.00000 -0.00395 -0.00394 -1.03457 D40 1.03020 -0.00055 0.00000 -0.01397 -0.01400 1.01621 D41 2.96536 -0.00010 0.00000 -0.00790 -0.00791 2.95745 D42 -1.21782 -0.00054 0.00000 -0.01244 -0.01246 -1.23028 D43 -3.13710 -0.00026 0.00000 -0.01495 -0.01495 3.13113 D44 -1.20195 0.00019 0.00000 -0.00888 -0.00887 -1.21082 D45 0.89806 -0.00025 0.00000 -0.01342 -0.01342 0.88464 D46 -1.07982 -0.00006 0.00000 -0.01261 -0.01259 -1.09241 D47 0.85534 0.00039 0.00000 -0.00654 -0.00651 0.84883 D48 2.95534 -0.00005 0.00000 -0.01109 -0.01105 2.94429 D49 -0.03042 0.00070 0.00000 0.03187 0.03186 0.00144 D50 2.87192 0.00027 0.00000 0.02786 0.02784 2.89975 D51 -2.92323 0.00050 0.00000 0.02898 0.02898 -2.89424 D52 -0.02089 0.00007 0.00000 0.02497 0.02496 0.00407 D53 -0.02974 0.00033 0.00000 0.02387 0.02388 -0.00587 D54 -2.06940 0.00003 0.00000 0.02236 0.02238 -2.04702 D55 2.17786 0.00010 0.00000 0.02022 0.02022 2.19808 D56 -2.23831 0.00065 0.00000 0.03194 0.03195 -2.20636 D57 2.00521 0.00036 0.00000 0.03043 0.03045 2.03566 D58 -0.03071 0.00042 0.00000 0.02829 0.02829 -0.00242 D59 2.00908 0.00036 0.00000 0.02775 0.02774 2.03682 D60 -0.03058 0.00007 0.00000 0.02624 0.02624 -0.00434 D61 -2.06651 0.00013 0.00000 0.02410 0.02409 -2.04242 D62 1.86281 0.00092 0.00000 0.00497 0.00494 1.86776 D63 -0.07023 0.00061 0.00000 0.00549 0.00550 -0.06473 D64 -2.78167 0.00068 0.00000 0.01062 0.01062 -2.77104 D65 -1.22348 -0.00076 0.00000 -0.03258 -0.03260 -1.25609 D66 3.12666 -0.00107 0.00000 -0.03206 -0.03204 3.09461 D67 0.41522 -0.00100 0.00000 -0.02693 -0.02692 0.38830 D68 0.12319 -0.00056 0.00000 -0.00536 -0.00537 0.11781 D69 -3.06761 0.00093 0.00000 0.02799 0.02801 -3.03960 D70 -0.02259 -0.00011 0.00000 0.01543 0.01544 -0.00715 D71 -1.80806 -0.00016 0.00000 0.00195 0.00195 -1.80611 D72 1.79295 0.00006 0.00000 0.01243 0.01243 1.80537 D73 1.77961 -0.00038 0.00000 0.01005 0.01006 1.78966 D74 -0.00586 -0.00042 0.00000 -0.00343 -0.00343 -0.00929 D75 -2.68804 -0.00020 0.00000 0.00705 0.00704 -2.68100 D76 -1.83041 -0.00036 0.00000 0.00538 0.00541 -1.82500 D77 2.66731 -0.00040 0.00000 -0.00810 -0.00808 2.65923 D78 -0.01487 -0.00018 0.00000 0.00238 0.00239 -0.01248 D79 -1.84690 0.00038 0.00000 -0.00397 -0.00397 -1.85086 D80 1.28528 -0.00006 0.00000 -0.01318 -0.01318 1.27210 D81 0.07995 0.00006 0.00000 0.00011 0.00010 0.08005 D82 -3.07106 -0.00038 0.00000 -0.00910 -0.00911 -3.08017 D83 2.79726 -0.00003 0.00000 -0.00834 -0.00832 2.78895 D84 -0.35375 -0.00048 0.00000 -0.01755 -0.01753 -0.37128 D85 -0.12674 0.00032 0.00000 0.00342 0.00342 -0.12331 D86 3.02323 0.00072 0.00000 0.01162 0.01164 3.03488 Item Value Threshold Converged? Maximum Force 0.003408 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.052709 0.001800 NO RMS Displacement 0.014239 0.001200 NO Predicted change in Energy=-2.260188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041308 1.365070 0.002826 2 6 0 -1.034045 -1.359514 0.006696 3 6 0 -1.955288 -0.698281 -0.764973 4 6 0 -1.958682 0.697987 -0.765525 5 1 0 -0.913469 2.425136 -0.112402 6 1 0 -0.900777 -2.419465 -0.104467 7 1 0 -2.502092 -1.227841 -1.521362 8 1 0 -2.511197 1.224050 -1.520195 9 6 0 -0.622840 0.785682 1.342255 10 1 0 0.324208 1.188776 1.666106 11 1 0 -1.361188 1.127361 2.059809 12 6 0 -0.614130 -0.772879 1.343275 13 1 0 -1.345863 -1.120444 2.064819 14 1 0 0.337618 -1.166153 1.665168 15 6 0 1.767886 1.149104 -0.273403 16 6 0 0.726756 0.695108 -1.224428 17 6 0 0.728187 -0.679674 -1.230393 18 6 0 1.778230 -1.141268 -0.293791 19 8 0 2.296538 0.000922 0.319254 20 1 0 0.426166 1.331447 -2.021442 21 1 0 0.418889 -1.309247 -2.029280 22 8 0 2.141090 2.242926 0.015376 23 8 0 2.164528 -2.236397 -0.028008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.724596 0.000000 3 C 2.383755 1.371637 0.000000 4 C 1.370014 2.384237 1.396272 0.000000 5 H 1.073946 3.788442 3.356630 2.121811 0.000000 6 H 3.788663 1.074064 2.123849 3.357777 4.844624 7 H 3.343685 2.123078 1.073105 2.139019 4.225297 8 H 2.121332 3.344873 2.138867 1.073099 2.444835 9 C 1.518183 2.560210 2.901374 2.496978 2.210951 10 H 2.159217 3.330507 3.829782 3.371245 2.494699 11 H 2.095235 3.241425 3.415452 2.919567 2.569664 12 C 2.559319 1.518853 2.499795 2.901431 3.526457 13 H 3.243817 2.095294 2.925293 3.419515 4.183108 14 H 3.327448 2.160874 3.373707 3.828352 4.197896 15 C 2.830992 3.771265 4.185271 3.785895 2.973861 16 C 2.254119 2.972803 3.057121 2.724367 2.630577 17 C 2.972023 2.257883 2.723601 3.055048 3.685754 18 C 3.784112 2.836691 3.789116 4.191647 4.471843 19 O 3.619702 3.611269 4.443248 4.446295 4.045650 20 H 2.500454 3.672442 3.371918 2.768772 2.575890 21 H 3.662458 2.501748 2.758345 3.358409 4.404000 22 O 3.301279 4.801993 5.102936 4.450255 3.062656 23 O 4.821712 3.316776 4.458901 5.114236 5.586688 6 7 8 9 10 6 H 0.000000 7 H 2.447809 0.000000 8 H 4.227640 2.451909 0.000000 9 C 3.527495 3.973181 3.457120 0.000000 10 H 4.201776 4.897752 4.265358 1.079011 0.000000 11 H 4.180435 4.435473 3.761422 1.084797 1.731859 12 C 2.211192 3.460858 3.973166 1.558586 2.198361 13 H 2.567364 3.769495 4.439254 2.162909 2.877605 14 H 2.497202 4.268692 4.896463 2.199185 2.354968 15 C 4.459258 5.043806 4.457651 2.908264 2.418156 16 C 3.688324 3.769796 3.294176 2.901289 2.959889 17 C 2.635926 3.289355 3.768522 3.254391 3.470448 18 C 2.974342 4.453716 5.049552 3.486391 3.374090 19 O 4.032448 5.284371 5.290929 3.191418 2.667413 20 H 4.416436 3.921063 2.981758 3.565492 3.691715 21 H 2.584378 2.965930 3.906682 4.103801 4.461498 22 O 5.568232 5.997244 5.003984 3.394625 2.671554 23 O 3.071719 5.002463 6.005308 4.333591 4.241299 11 12 13 14 15 11 H 0.000000 12 C 2.163892 0.000000 13 H 2.247862 1.084832 0.000000 14 H 2.881300 1.078936 1.730873 0.000000 15 C 3.903262 3.461455 4.507057 3.341278 0.000000 16 C 3.915682 3.247470 4.290818 3.459116 1.481389 17 C 4.296078 2.904181 3.918467 2.962005 2.311110 18 C 4.532334 2.922171 3.914516 2.431769 2.290486 19 O 4.204444 3.181096 4.191842 2.647813 1.396079 20 H 4.460145 4.102648 5.084229 4.453868 2.211131 21 H 5.081966 3.567765 4.462247 3.698111 3.308532 22 O 4.205965 4.295304 5.260353 4.194776 1.191270 23 O 5.301370 3.426842 4.236523 2.711064 3.417479 16 17 18 19 20 16 C 0.000000 17 C 1.374795 0.000000 18 C 2.311700 1.480838 0.000000 19 O 2.308477 2.307453 1.396089 0.000000 20 H 1.063256 2.182105 3.305627 3.278330 0.000000 21 H 2.181744 1.063131 2.210870 3.279896 2.640716 22 O 2.435816 3.477043 3.417605 2.267838 2.814318 23 O 3.477403 2.435609 1.191291 2.267954 4.441306 21 22 23 21 H 0.000000 22 O 4.445732 0.000000 23 O 2.812819 4.479595 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 1.385887 -1.351111 0.090807 2 6 0 1.356553 1.373127 0.123805 3 6 0 2.289560 0.727641 -0.647061 4 6 0 2.304253 -0.668468 -0.662543 5 1 0 1.267599 -2.410862 -0.036851 6 1 0 1.215653 2.433115 0.022877 7 1 0 2.838394 1.269682 -1.393069 8 1 0 2.867321 -1.181928 -1.418092 9 6 0 0.951516 -0.789563 1.432770 10 1 0 0.005073 -1.203687 1.744239 11 1 0 1.686553 -1.133041 2.152858 12 6 0 0.930190 0.768777 1.450413 13 1 0 1.653005 1.114384 2.181819 14 1 0 -0.027377 1.150933 1.768416 15 6 0 -1.422544 -1.154655 -0.206910 16 6 0 -0.377173 -0.682120 -1.144151 17 6 0 -0.389675 0.692591 -1.135399 18 6 0 -1.451243 1.135647 -0.202846 19 8 0 -1.965423 -0.017194 0.393510 20 1 0 -0.064765 -1.307405 -1.945358 21 1 0 -0.078783 1.333194 -1.924843 22 8 0 -1.789299 -2.254477 0.066959 23 8 0 -1.848605 2.224723 0.071368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024436 0.9014048 0.6866652 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 824.4088482500 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003538 0.000676 0.002070 Ang= 0.48 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) = -605.603576035 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 0.001202211 0.000304314 -0.000152926 2 6 0.000559921 0.000584215 -0.000962814 3 6 0.000212776 -0.000489704 0.000892840 4 6 -0.001079373 -0.000234952 -0.000508212 5 1 -0.000115219 0.000066385 0.000191349 6 1 -0.000066870 0.000060036 -0.000031353 7 1 -0.000075498 0.000034295 0.000038044 8 1 0.000120587 -0.000120274 -0.000248204 9 6 0.000303702 -0.000097083 0.000199358 10 1 -0.000204814 0.000114091 0.000203707 11 1 0.000079101 -0.000030913 0.000025118 12 6 -0.000559026 -0.000194126 0.000149724 13 1 0.000038751 -0.000032089 0.000030730 14 1 0.000111912 0.000056759 -0.000103491 15 6 0.000778188 -0.000453266 -0.000750224 16 6 -0.000740342 -0.000451926 0.000724669 17 6 -0.000911099 0.000397733 0.000171070 18 6 -0.000138530 0.000179674 0.000085349 19 8 0.000036473 0.000155574 0.000076228 20 1 0.000078773 0.000063306 -0.000085355 21 1 0.000600290 -0.000017586 -0.000346751 22 8 -0.000095522 -0.000241196 0.000209517 23 8 -0.000136391 0.000346735 0.000191625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001202211 RMS 0.000400337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000991035 RMS 0.000167634 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 15 17 18 19 21 22 25 26 27 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 --- -0.06669 -0.00008 0.00747 0.01093 0.01371 Eigenvalues --- 0.01578 0.01715 0.01937 0.02305 0.02570 Eigenvalues --- 0.02650 0.02925 0.03321 0.03500 0.04433 Eigenvalues --- 0.04670 0.05002 0.05092 0.05438 0.06351 Eigenvalues --- 0.06992 0.07258 0.07405 0.07580 0.08357 Eigenvalues --- 0.08842 0.09162 0.09642 0.10271 0.10795 Eigenvalues --- 0.11522 0.12928 0.13070 0.14321 0.15467 Eigenvalues --- 0.15867 0.19978 0.21772 0.23296 0.25000 Eigenvalues --- 0.25870 0.25901 0.27992 0.29133 0.29518 Eigenvalues --- 0.30347 0.31639 0.34441 0.35672 0.35825 Eigenvalues --- 0.35839 0.35879 0.35886 0.35974 0.36025 Eigenvalues --- 0.36139 0.37078 0.37080 0.48142 0.58150 Eigenvalues --- 0.58453 1.10351 1.111781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R20 R5 1 0.56415 0.55164 0.18209 -0.17395 -0.15258 D67 R1 D75 D28 D77 1 -0.14886 -0.14084 -0.12978 -0.12563 0.12548 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02483 -0.14084 -0.00053 -0.06669 2 R2 0.00084 -0.00032 0.00011 -0.00008 3 R3 0.00257 0.00725 -0.00017 0.00747 4 R4 -0.43636 0.55164 0.00002 0.01093 5 R5 0.02433 -0.15258 -0.00005 0.01371 6 R6 0.00082 -0.00025 -0.00003 0.01578 7 R7 0.00269 0.00422 -0.00006 0.01715 8 R8 -0.43941 0.56415 -0.00037 0.01937 9 R9 -0.21526 0.18209 -0.00008 0.02305 10 R10 -0.00027 0.00201 0.00015 0.02570 11 R11 -0.00026 0.00350 0.00010 0.02650 12 R12 0.00061 -0.00003 -0.00007 0.02925 13 R13 -0.00049 0.00056 -0.00001 0.03321 14 R14 -0.24302 -0.01715 -0.00019 0.03500 15 R15 -0.00049 0.00116 -0.00016 0.04433 16 R16 0.00062 -0.00036 -0.00025 0.04670 17 R17 0.00204 0.01075 0.00015 0.05002 18 R18 0.06318 -0.00805 0.00042 0.05092 19 R19 -0.00027 -0.00978 -0.00026 0.05438 20 R20 0.01150 -0.17395 0.00017 0.06351 21 R21 0.00255 -0.00361 -0.00018 0.06992 22 R22 0.00178 0.00915 0.00000 0.07258 23 R23 0.00257 -0.00443 0.00021 0.07405 24 R24 0.06291 -0.00733 0.00008 0.07580 25 R25 -0.00027 -0.01037 0.00010 0.08357 26 A1 0.05400 0.00533 -0.00003 0.08842 27 A2 -0.13850 0.03219 0.00009 0.09162 28 A3 0.00073 -0.03871 -0.00005 0.09642 29 A4 0.05191 0.00658 -0.00007 0.10271 30 A5 0.04810 -0.01758 0.00032 0.10795 31 A6 0.02896 -0.04999 -0.00001 0.11522 32 A7 0.05412 0.00044 0.00009 0.12928 33 A8 -0.13847 0.03401 0.00000 0.13070 34 A9 0.00213 -0.03600 0.00011 0.14321 35 A10 0.05192 0.00761 0.00004 0.15467 36 A11 0.04557 -0.01476 0.00018 0.15867 37 A12 0.03000 -0.05148 0.00003 0.19978 38 A13 0.04582 0.00918 0.00000 0.21772 39 A14 -0.00707 0.00784 0.00013 0.23296 40 A15 -0.03783 -0.02196 -0.00001 0.25000 41 A16 0.04598 0.00660 0.00028 0.25870 42 A17 -0.00723 0.01417 -0.00036 0.25901 43 A18 -0.03792 -0.02028 0.00019 0.27992 44 A19 -0.00314 0.01335 -0.00109 0.29133 45 A20 0.00106 -0.00988 0.00029 0.29518 46 A21 0.04846 0.01782 -0.00027 0.30347 47 A22 0.00075 -0.00990 0.00018 0.31639 48 A23 -0.04164 0.00451 -0.00085 0.34441 49 A24 -0.00599 -0.01957 0.00007 0.35672 50 A25 0.04875 0.01554 0.00004 0.35825 51 A26 0.00070 -0.00940 -0.00003 0.35839 52 A27 -0.00301 0.01384 -0.00004 0.35879 53 A28 -0.00574 -0.01299 0.00000 0.35886 54 A29 -0.04211 0.00025 0.00022 0.35974 55 A30 0.00088 -0.01038 0.00011 0.36025 56 A31 -0.06283 0.00785 -0.00029 0.36139 57 A32 0.00627 0.01578 0.00011 0.37078 58 A33 0.05504 -0.02277 0.00006 0.37080 59 A34 0.03041 -0.03915 0.00011 0.48142 60 A35 0.03390 -0.00975 -0.00071 0.58150 61 A36 0.03165 -0.07868 -0.00020 0.58453 62 A37 0.02906 0.01856 -0.00009 1.10351 63 A38 -0.12616 0.00564 -0.00043 1.11178 64 A39 0.04422 0.03692 0.000001000.00000 65 A40 0.03176 -0.01096 0.000001000.00000 66 A41 0.03083 -0.02982 0.000001000.00000 67 A42 0.03374 -0.07393 0.000001000.00000 68 A43 0.02898 0.01488 0.000001000.00000 69 A44 0.04432 0.04179 0.000001000.00000 70 A45 -0.12594 -0.00217 0.000001000.00000 71 A46 -0.06314 0.01037 0.000001000.00000 72 A47 0.00637 0.01315 0.000001000.00000 73 A48 0.05519 -0.02344 0.000001000.00000 74 A49 0.04224 -0.04374 0.000001000.00000 75 D1 0.01249 -0.00139 0.000001000.00000 76 D2 0.01396 -0.00075 0.000001000.00000 77 D3 -0.06123 0.11661 0.000001000.00000 78 D4 -0.05976 0.11725 0.000001000.00000 79 D5 -0.05511 0.04163 0.000001000.00000 80 D6 -0.05363 0.04226 0.000001000.00000 81 D7 0.03295 -0.06918 0.000001000.00000 82 D8 0.03286 -0.07982 0.000001000.00000 83 D9 0.05303 -0.09998 0.000001000.00000 84 D10 -0.03501 0.04362 0.000001000.00000 85 D11 -0.03510 0.03298 0.000001000.00000 86 D12 -0.01493 0.01283 0.000001000.00000 87 D13 0.04994 -0.00164 0.000001000.00000 88 D14 0.04986 -0.01228 0.000001000.00000 89 D15 0.07002 -0.03244 0.000001000.00000 90 D16 0.00824 -0.01016 0.000001000.00000 91 D17 0.05925 -0.00744 0.000001000.00000 92 D18 0.12904 -0.00244 0.000001000.00000 93 D19 -0.05567 -0.00432 0.000001000.00000 94 D20 -0.00466 -0.00160 0.000001000.00000 95 D21 0.06513 0.00340 0.000001000.00000 96 D22 -0.12869 0.00537 0.000001000.00000 97 D23 -0.07768 0.00809 0.000001000.00000 98 D24 -0.00789 0.01309 0.000001000.00000 99 D25 -0.01243 0.01397 0.000001000.00000 100 D26 -0.01355 -0.01165 0.000001000.00000 101 D27 0.06185 -0.10000 0.000001000.00000 102 D28 0.06073 -0.12563 0.000001000.00000 103 D29 0.05283 -0.02508 0.000001000.00000 104 D30 0.05171 -0.05070 0.000001000.00000 105 D31 -0.05402 0.09695 0.000001000.00000 106 D32 -0.03371 0.08382 0.000001000.00000 107 D33 -0.03377 0.07310 0.000001000.00000 108 D34 0.01436 -0.01049 0.000001000.00000 109 D35 0.03467 -0.02361 0.000001000.00000 110 D36 0.03461 -0.03434 0.000001000.00000 111 D37 -0.06823 0.03204 0.000001000.00000 112 D38 -0.04791 0.01891 0.000001000.00000 113 D39 -0.04798 0.00819 0.000001000.00000 114 D40 -0.06022 0.01240 0.000001000.00000 115 D41 -0.00964 0.01444 0.000001000.00000 116 D42 -0.12991 0.00008 0.000001000.00000 117 D43 0.00348 0.00268 0.000001000.00000 118 D44 0.05406 0.00472 0.000001000.00000 119 D45 -0.06621 -0.00964 0.000001000.00000 120 D46 0.07621 -0.00570 0.000001000.00000 121 D47 0.12679 -0.00365 0.000001000.00000 122 D48 0.00653 -0.01802 0.000001000.00000 123 D49 0.00014 -0.01062 0.000001000.00000 124 D50 0.00295 -0.00638 0.000001000.00000 125 D51 -0.00309 0.01059 0.000001000.00000 126 D52 -0.00027 0.01483 0.000001000.00000 127 D53 0.00007 -0.00242 0.000001000.00000 128 D54 -0.02573 0.00831 0.000001000.00000 129 D55 0.00094 0.02882 0.000001000.00000 130 D56 -0.00071 -0.03810 0.000001000.00000 131 D57 -0.02652 -0.02737 0.000001000.00000 132 D58 0.00015 -0.00686 0.000001000.00000 133 D59 0.02611 -0.01658 0.000001000.00000 134 D60 0.00030 -0.00586 0.000001000.00000 135 D61 0.02697 0.01465 0.000001000.00000 136 D62 -0.05480 0.02058 0.000001000.00000 137 D63 -0.11022 0.04183 0.000001000.00000 138 D64 -0.01973 -0.09277 0.000001000.00000 139 D65 0.04479 -0.03551 0.000001000.00000 140 D66 -0.01063 -0.01426 0.000001000.00000 141 D67 0.07987 -0.14886 0.000001000.00000 142 D68 0.18562 -0.06295 0.000001000.00000 143 D69 0.09639 -0.01251 0.000001000.00000 144 D70 0.00012 -0.00182 0.000001000.00000 145 D71 -0.05893 0.03025 0.000001000.00000 146 D72 0.09442 -0.08921 0.000001000.00000 147 D73 0.05960 -0.04239 0.000001000.00000 148 D74 0.00055 -0.01031 0.000001000.00000 149 D75 0.15390 -0.12978 0.000001000.00000 150 D76 -0.09372 0.09340 0.000001000.00000 151 D77 -0.15277 0.12548 0.000001000.00000 152 D78 0.00058 0.00601 0.000001000.00000 153 D79 0.05509 -0.00469 0.000001000.00000 154 D80 -0.04377 -0.00003 0.000001000.00000 155 D81 0.10851 -0.02455 0.000001000.00000 156 D82 0.00965 -0.01988 0.000001000.00000 157 D83 0.01751 0.09898 0.000001000.00000 158 D84 -0.08136 0.10364 0.000001000.00000 159 D85 -0.18488 0.05686 0.000001000.00000 160 D86 -0.09632 0.05227 0.000001000.00000 RFO step: Lambda0=4.183668323D-06 Lambda=-1.76962329D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14678503 RMS(Int)= 0.00840449 Iteration 2 RMS(Cart)= 0.01087573 RMS(Int)= 0.00212077 Iteration 3 RMS(Cart)= 0.00006066 RMS(Int)= 0.00212002 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00212002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58895 0.00099 0.00000 0.02277 0.02365 2.61260 R2 2.02946 0.00003 0.00000 0.00135 0.00135 2.03081 R3 2.86895 0.00032 0.00000 0.01048 0.00980 2.87875 R4 4.25967 -0.00017 0.00000 0.03369 0.03314 4.29281 R5 2.59202 -0.00058 0.00000 -0.01958 -0.01857 2.57345 R6 2.02969 -0.00006 0.00000 -0.00140 -0.00140 2.02829 R7 2.87022 -0.00001 0.00000 -0.00062 -0.00022 2.86999 R8 4.26678 -0.00040 0.00000 0.03245 0.03200 4.29878 R9 2.63857 0.00001 0.00000 -0.00077 0.00117 2.63975 R10 2.02788 -0.00001 0.00000 -0.00010 -0.00010 2.02778 R11 2.02786 0.00005 0.00000 0.00049 0.00049 2.02836 R12 2.03904 -0.00008 0.00000 -0.00405 -0.00405 2.03499 R13 2.04997 -0.00005 0.00000 -0.00103 -0.00103 2.04894 R14 2.94530 -0.00001 0.00000 0.00195 0.00160 2.94690 R15 2.05004 0.00000 0.00000 0.00058 0.00058 2.05061 R16 2.03889 0.00005 0.00000 0.00294 0.00294 2.04184 R17 2.79942 0.00008 0.00000 -0.00171 -0.00191 2.79750 R18 2.63821 -0.00043 0.00000 -0.00079 0.00000 2.63821 R19 2.25117 -0.00020 0.00000 -0.00164 -0.00164 2.24953 R20 2.59799 -0.00054 0.00000 -0.01040 -0.01276 2.58523 R21 2.00926 0.00008 0.00000 0.00127 0.00127 2.01053 R22 2.79838 0.00002 0.00000 0.00673 0.00637 2.80475 R23 2.00903 0.00010 0.00000 0.00209 0.00209 2.01112 R24 2.63823 -0.00028 0.00000 -0.00008 0.00057 2.63879 R25 2.25121 -0.00032 0.00000 -0.00105 -0.00105 2.25017 A1 2.09458 0.00009 0.00000 -0.00490 -0.00399 2.09059 A2 2.08696 -0.00007 0.00000 0.02160 0.01966 2.10662 A3 1.64602 -0.00002 0.00000 -0.02859 -0.02928 1.61675 A4 2.02478 -0.00007 0.00000 -0.00789 -0.00677 2.01801 A5 1.71286 0.00011 0.00000 0.02109 0.02376 1.73662 A6 1.72209 0.00002 0.00000 -0.01290 -0.01541 1.70668 A7 2.09538 -0.00010 0.00000 -0.00770 -0.00736 2.08801 A8 2.08813 0.00008 0.00000 -0.01071 -0.01191 2.07622 A9 1.64166 0.00013 0.00000 0.02546 0.02378 1.66545 A10 2.02410 -0.00004 0.00000 0.00485 0.00548 2.02958 A11 1.71489 0.00000 0.00000 0.01340 0.01611 1.73099 A12 1.72144 0.00001 0.00000 -0.00665 -0.00840 1.71304 A13 2.07594 0.00021 0.00000 0.00034 -0.00187 2.07406 A14 2.09542 -0.00007 0.00000 0.00774 0.00854 2.10396 A15 2.08514 -0.00017 0.00000 0.00006 0.00071 2.08585 A16 2.07723 -0.00033 0.00000 0.00255 0.00025 2.07749 A17 2.09495 0.00029 0.00000 0.00180 0.00286 2.09781 A18 2.08490 0.00001 0.00000 -0.00035 0.00061 2.08551 A19 1.94352 0.00006 0.00000 0.00672 0.00862 1.95214 A20 1.85019 0.00010 0.00000 0.00944 0.01148 1.86166 A21 1.96464 -0.00018 0.00000 -0.00168 -0.00810 1.95655 A22 1.85584 -0.00012 0.00000 -0.00929 -0.01031 1.84552 A23 1.94816 0.00008 0.00000 -0.01078 -0.00994 1.93822 A24 1.89477 0.00004 0.00000 0.00631 0.00934 1.90411 A25 1.96504 0.00011 0.00000 0.00294 -0.00377 1.96127 A26 1.84946 -0.00004 0.00000 -0.00448 -0.00289 1.84657 A27 1.94511 -0.00003 0.00000 -0.01085 -0.00831 1.93680 A28 1.89341 0.00007 0.00000 0.00888 0.01193 1.90534 A29 1.94940 -0.00015 0.00000 -0.00559 -0.00477 1.94463 A30 1.85437 0.00004 0.00000 0.01038 0.00936 1.86372 A31 1.86149 0.00022 0.00000 -0.00084 -0.00256 1.85893 A32 2.28789 0.00008 0.00000 0.00240 0.00330 2.29119 A33 2.13367 -0.00030 0.00000 -0.00157 -0.00076 2.13291 A34 1.68167 0.00014 0.00000 -0.02891 -0.02399 1.65768 A35 1.87590 0.00004 0.00000 -0.02150 -0.02980 1.84610 A36 1.57929 0.00006 0.00000 0.06397 0.06672 1.64601 A37 1.88443 -0.00008 0.00000 0.00816 0.00678 1.89121 A38 2.09036 -0.00001 0.00000 -0.01114 -0.01094 2.07942 A39 2.20871 -0.00001 0.00000 -0.00774 -0.00634 2.20237 A40 1.87329 0.00012 0.00000 0.02212 0.01404 1.88733 A41 1.68408 -0.00014 0.00000 0.04328 0.04688 1.73096 A42 1.57714 0.00007 0.00000 -0.03285 -0.02907 1.54807 A43 1.88568 -0.00010 0.00000 -0.00915 -0.01005 1.87562 A44 2.20823 0.00005 0.00000 -0.00087 0.00013 2.20836 A45 2.09091 0.00001 0.00000 -0.00212 -0.00225 2.08866 A46 1.86081 0.00023 0.00000 0.01005 0.00833 1.86914 A47 2.28842 0.00008 0.00000 -0.00192 -0.00108 2.28733 A48 2.13381 -0.00030 0.00000 -0.00792 -0.00712 2.12669 A49 1.92396 -0.00027 0.00000 -0.00820 -0.00846 1.91550 D1 2.95586 0.00006 0.00000 0.00852 0.00842 2.96427 D2 0.05898 0.00018 0.00000 -0.00991 -0.00947 0.04950 D3 -0.61305 -0.00007 0.00000 0.02989 0.03120 -0.58184 D4 2.77326 0.00005 0.00000 0.01147 0.01331 2.78657 D5 1.17603 -0.00008 0.00000 0.00212 -0.00099 1.17504 D6 -1.72085 0.00004 0.00000 -0.01631 -0.01888 -1.73973 D7 2.78208 0.00010 0.00000 -0.18144 -0.18308 2.59900 D8 -1.48993 0.00005 0.00000 -0.18373 -0.18435 -1.67429 D9 0.57908 0.00007 0.00000 -0.17105 -0.17027 0.40880 D10 -0.77028 0.00001 0.00000 -0.16055 -0.16087 -0.93116 D11 1.24089 -0.00004 0.00000 -0.16283 -0.16215 1.07875 D12 -2.97328 -0.00001 0.00000 -0.15016 -0.14807 -3.12135 D13 1.03646 0.00013 0.00000 -0.14549 -0.14378 0.89268 D14 3.04764 0.00008 0.00000 -0.14778 -0.14505 2.90258 D15 -1.16654 0.00011 0.00000 -0.13510 -0.13098 -1.29751 D16 -2.94295 0.00012 0.00000 -0.16306 -0.16169 -3.10464 D17 -1.00333 0.00010 0.00000 -0.17046 -0.16960 -1.17293 D18 1.24523 0.00012 0.00000 -0.15822 -0.15735 1.08787 D19 1.22556 0.00001 0.00000 -0.15563 -0.15513 1.07043 D20 -3.11801 -0.00001 0.00000 -0.16304 -0.16304 3.00214 D21 -0.86945 0.00001 0.00000 -0.15079 -0.15079 -1.02024 D22 -0.83446 0.00005 0.00000 -0.14953 -0.15004 -0.98450 D23 1.10516 0.00002 0.00000 -0.15694 -0.15795 0.94722 D24 -2.92947 0.00004 0.00000 -0.14469 -0.14570 -3.07517 D25 -2.95826 0.00008 0.00000 -0.02985 -0.02935 -2.98761 D26 -0.06405 -0.00004 0.00000 0.00719 0.00715 -0.05690 D27 0.60739 0.00025 0.00000 0.00513 0.00423 0.61163 D28 -2.78158 0.00013 0.00000 0.04217 0.04073 -2.74085 D29 -1.17855 0.00014 0.00000 -0.00021 0.00241 -1.17615 D30 1.71565 0.00002 0.00000 0.03683 0.03890 1.75456 D31 -0.56871 -0.00025 0.00000 -0.14713 -0.14768 -0.71639 D32 1.49841 -0.00013 0.00000 -0.13753 -0.13709 1.36132 D33 -2.77495 -0.00012 0.00000 -0.13320 -0.13180 -2.90675 D34 2.98020 -0.00007 0.00000 -0.11075 -0.11235 2.86785 D35 -1.23586 0.00006 0.00000 -0.10116 -0.10176 -1.33762 D36 0.77396 0.00007 0.00000 -0.09683 -0.09646 0.67749 D37 1.17168 -0.00007 0.00000 -0.12385 -0.12778 1.04390 D38 -3.04439 0.00006 0.00000 -0.11426 -0.11718 3.12161 D39 -1.03457 0.00007 0.00000 -0.10992 -0.11189 -1.14646 D40 1.01621 0.00013 0.00000 -0.17150 -0.17241 0.84380 D41 2.95745 0.00000 0.00000 -0.15955 -0.16080 2.79665 D42 -1.23028 0.00002 0.00000 -0.16297 -0.16428 -1.39456 D43 3.13113 0.00006 0.00000 -0.17169 -0.17147 2.95965 D44 -1.21082 -0.00007 0.00000 -0.15974 -0.15986 -1.37068 D45 0.88464 -0.00005 0.00000 -0.16316 -0.16334 0.72129 D46 -1.09241 0.00002 0.00000 -0.16493 -0.16387 -1.25628 D47 0.84883 -0.00011 0.00000 -0.15298 -0.15226 0.69657 D48 2.94429 -0.00009 0.00000 -0.15640 -0.15574 2.78855 D49 0.00144 -0.00009 0.00000 0.05254 0.05251 0.05395 D50 2.89975 -0.00017 0.00000 0.07117 0.07059 2.97034 D51 -2.89424 0.00002 0.00000 0.01462 0.01526 -2.87898 D52 0.00407 -0.00007 0.00000 0.03325 0.03334 0.03741 D53 -0.00587 -0.00001 0.00000 0.20788 0.20721 0.20135 D54 -2.04702 -0.00007 0.00000 0.20602 0.20541 -1.84161 D55 2.19808 -0.00008 0.00000 0.19110 0.18936 2.38744 D56 -2.20636 -0.00002 0.00000 0.20885 0.20991 -1.99646 D57 2.03566 -0.00008 0.00000 0.20699 0.20810 2.24377 D58 -0.00242 -0.00009 0.00000 0.19208 0.19205 0.18963 D59 2.03682 0.00005 0.00000 0.22254 0.22253 2.25935 D60 -0.00434 -0.00001 0.00000 0.22068 0.22073 0.21639 D61 -2.04242 -0.00002 0.00000 0.20577 0.20468 -1.83774 D62 1.86776 -0.00021 0.00000 -0.12572 -0.13219 1.73556 D63 -0.06473 -0.00029 0.00000 -0.09326 -0.09244 -0.15717 D64 -2.77104 -0.00007 0.00000 -0.06991 -0.07045 -2.84149 D65 -1.25609 0.00007 0.00000 -0.12526 -0.13064 -1.38673 D66 3.09461 -0.00001 0.00000 -0.09279 -0.09089 3.00372 D67 0.38830 0.00021 0.00000 -0.06944 -0.06890 0.31940 D68 0.11781 0.00016 0.00000 0.03904 0.03668 0.15450 D69 -3.03960 -0.00009 0.00000 0.03868 0.03536 -3.00424 D70 -0.00715 -0.00001 0.00000 0.19944 0.19788 0.19073 D71 -1.80611 0.00014 0.00000 0.14542 0.14330 -1.66281 D72 1.80537 0.00022 0.00000 0.17346 0.17067 1.97604 D73 1.78966 0.00014 0.00000 0.16148 0.16174 1.95141 D74 -0.00929 0.00028 0.00000 0.10747 0.10717 0.09787 D75 -2.68100 0.00036 0.00000 0.13551 0.13454 -2.54646 D76 -1.82500 -0.00011 0.00000 0.13545 0.13669 -1.68831 D77 2.65923 0.00004 0.00000 0.08144 0.08211 2.74134 D78 -0.01248 0.00012 0.00000 0.10948 0.10948 0.09701 D79 -1.85086 -0.00023 0.00000 -0.12232 -0.11591 -1.96678 D80 1.27210 -0.00015 0.00000 -0.10909 -0.10363 1.16847 D81 0.08005 -0.00017 0.00000 -0.08376 -0.08474 -0.00469 D82 -3.08017 -0.00010 0.00000 -0.07053 -0.07246 3.13055 D83 2.78895 -0.00024 0.00000 -0.10900 -0.10893 2.68002 D84 -0.37128 -0.00016 0.00000 -0.09577 -0.09664 -0.46792 D85 -0.12331 0.00001 0.00000 0.02432 0.02642 -0.09689 D86 3.03488 -0.00007 0.00000 0.01247 0.01546 3.05033 Item Value Threshold Converged? Maximum Force 0.000991 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.644019 0.001800 NO RMS Displacement 0.147497 0.001200 NO Predicted change in Energy=-1.549134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004527 1.335559 0.070585 2 6 0 -1.090706 -1.385503 -0.057113 3 6 0 -1.969396 -0.670732 -0.813114 4 6 0 -1.952946 0.723449 -0.727665 5 1 0 -0.872208 2.400887 0.020950 6 1 0 -0.992404 -2.442617 -0.214825 7 1 0 -2.525017 -1.145618 -1.598742 8 1 0 -2.524250 1.302536 -1.427931 9 6 0 -0.521203 0.670720 1.353175 10 1 0 0.502596 0.921637 1.573451 11 1 0 -1.107827 1.091949 2.161902 12 6 0 -0.725708 -0.875003 1.325898 13 1 0 -1.561651 -1.135168 1.967019 14 1 0 0.138644 -1.394290 1.714108 15 6 0 1.766492 1.272245 -0.432403 16 6 0 0.703501 0.682366 -1.277155 17 6 0 0.767897 -0.679338 -1.162423 18 6 0 1.789209 -0.991731 -0.131789 19 8 0 2.299179 0.226033 0.323058 20 1 0 0.351410 1.225662 -2.121433 21 1 0 0.554692 -1.390123 -1.925266 22 8 0 2.153173 2.392996 -0.325424 23 8 0 2.170266 -2.033508 0.301052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725420 0.000000 3 C 2.395225 1.361812 0.000000 4 C 1.382527 2.375031 1.396894 0.000000 5 H 1.074661 3.793493 3.366650 2.131248 0.000000 6 H 3.788960 1.073325 2.109986 3.348076 4.850729 7 H 3.354814 2.119295 1.073053 2.139965 4.234723 8 H 2.134525 3.340620 2.140011 1.073360 2.456598 9 C 1.523368 2.557596 2.930796 2.526374 2.211675 10 H 2.168262 3.243493 3.787093 3.371068 2.547259 11 H 2.107990 3.325972 3.563715 3.033086 2.520419 12 C 2.557369 1.518734 2.482712 2.877200 3.529279 13 H 3.164070 2.093220 2.847999 3.296800 4.094655 14 H 3.385274 2.156062 3.369602 3.849911 4.276912 15 C 2.817011 3.920210 4.228115 3.771282 2.905529 16 C 2.271657 2.997293 3.031598 2.712994 2.668568 17 C 2.953237 2.274815 2.759505 3.091894 3.684848 18 C 3.641730 2.907670 3.833322 4.159403 4.314664 19 O 3.494176 3.772652 4.507306 4.408175 3.857325 20 H 2.579842 3.627575 3.270191 2.739500 2.732801 21 H 3.720743 2.489448 2.850513 3.491372 4.493947 22 O 3.353515 4.987164 5.159443 4.450775 3.045155 23 O 4.634980 3.343970 4.498370 5.065564 5.385069 6 7 8 9 10 6 H 0.000000 7 H 2.438511 0.000000 8 H 4.224257 2.454105 0.000000 9 C 3.517602 4.003519 3.485102 0.000000 10 H 4.092818 4.847967 4.279623 1.076868 0.000000 11 H 4.260905 4.599736 3.864906 1.084252 1.723005 12 C 2.214129 3.444454 3.944617 1.559431 2.190417 13 H 2.606513 3.693621 4.288902 2.172687 2.940485 14 H 2.469624 4.258157 4.923035 2.197711 2.348566 15 C 4.632391 5.061961 4.404822 2.963725 2.396624 16 C 3.710816 3.724013 3.290247 2.901495 2.867676 17 C 2.665662 3.354262 3.851824 3.132518 3.180961 18 C 3.138365 4.559405 5.054658 3.210430 2.867785 19 O 4.271478 5.370996 5.243118 3.035364 2.296749 20 H 4.347097 3.764306 2.959100 3.625233 3.710452 21 H 2.535125 3.106607 4.120393 4.019054 4.193801 22 O 5.769752 6.002382 4.927769 3.596695 2.914623 23 O 3.230477 5.142300 6.013073 3.957753 3.623948 11 12 13 14 15 11 H 0.000000 12 C 2.171133 0.000000 13 H 2.281224 1.085137 0.000000 14 H 2.817018 1.080495 1.738422 0.000000 15 C 3.876162 3.730061 4.757036 3.790488 0.000000 16 C 3.908424 3.353196 4.354194 3.684999 1.480376 17 C 4.207961 2.908759 3.927847 3.030106 2.310584 18 C 4.242117 2.909172 3.956492 2.508736 2.283959 19 O 3.967222 3.371633 4.411517 3.037824 1.396079 20 H 4.527053 4.178165 5.093992 4.649816 2.203962 21 H 5.062568 3.531974 4.437769 3.663080 3.284098 22 O 4.302747 4.657750 5.612767 4.749900 1.190399 23 O 4.896645 3.283155 4.184455 2.555937 3.410130 16 17 18 19 20 16 C 0.000000 17 C 1.368045 0.000000 18 C 2.300701 1.484208 0.000000 19 O 2.305452 2.317579 1.396389 0.000000 20 H 1.063928 2.173059 3.307987 3.281554 0.000000 21 H 2.176557 1.064237 2.213438 3.272637 2.630995 22 O 2.435898 3.472578 3.409742 2.266622 2.799048 23 O 3.466714 2.437657 1.190737 2.263322 4.449591 21 22 23 21 H 0.000000 22 O 4.407565 0.000000 23 O 2.824981 4.470649 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 1.093779 -1.456550 0.398224 2 6 0 1.656284 1.149521 -0.167369 3 6 0 2.390505 0.178399 -0.777593 4 6 0 2.129703 -1.158424 -0.467434 5 1 0 0.775846 -2.475954 0.519178 6 1 0 1.744364 2.167276 -0.496677 7 1 0 3.015712 0.413923 -1.617287 8 1 0 2.585569 -1.935022 -1.051543 9 6 0 0.743494 -0.516749 1.544839 10 1 0 -0.306979 -0.545603 1.780039 11 1 0 1.252295 -0.895797 2.424070 12 6 0 1.216455 0.943905 1.271668 13 1 0 2.089391 1.155504 1.880545 14 1 0 0.459511 1.662528 1.551108 15 6 0 -1.626220 -0.993655 -0.170001 16 6 0 -0.481734 -0.744726 -1.075373 17 6 0 -0.304889 0.607438 -1.184586 18 6 0 -1.248431 1.257713 -0.241324 19 8 0 -1.961555 0.238789 0.393619 20 1 0 -0.236328 -1.471873 -1.812243 21 1 0 0.024885 1.135512 -2.047713 22 8 0 -2.203246 -1.996838 0.108776 23 8 0 -1.437440 2.406583 0.008133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2148375 0.8898432 0.6820516 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 823.6437364843 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994572 0.065103 -0.000586 0.081169 Ang= 11.95 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) = -605.601989568 A.U. after 16 cycles NFock= 16 Conv=0.41D-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 -0.007079728 -0.004052557 -0.006286821 2 6 0.002653587 -0.004731322 0.003853368 3 6 -0.003808931 0.003743683 -0.002353923 4 6 0.005813353 0.005959106 0.007845991 5 1 0.000176373 -0.000383510 -0.000947381 6 1 0.000895684 -0.000480302 0.000275633 7 1 0.000611418 0.000174094 -0.000602127 8 1 0.001680770 0.000603319 -0.000227849 9 6 -0.001518859 -0.000847826 -0.000857891 10 1 -0.000693508 -0.000143506 -0.000255234 11 1 -0.001862288 -0.000938157 -0.000428590 12 6 0.001606545 0.000788910 0.000332014 13 1 0.000161948 0.000687612 0.000403880 14 1 -0.000609858 0.000579931 -0.000444207 15 6 -0.002084312 0.001472342 0.002962721 16 6 0.001699520 0.004417522 -0.002260983 17 6 0.001720690 -0.003963906 0.000753544 18 6 0.002116341 -0.001637361 -0.001627116 19 8 0.001165328 -0.000436333 -0.002607468 20 1 -0.000670660 0.000208636 0.000694965 21 1 -0.001938337 -0.000379370 0.001525733 22 8 -0.000061247 0.001032896 -0.000251238 23 8 0.000026173 -0.001673901 0.000502979 ------------------------------------------------------------------- Cartesian Forces: Max 0.007845991 RMS 0.002487080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011195051 RMS 0.001404785 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 28 30 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 --- -0.06691 0.00117 0.00564 0.01118 0.01528 Eigenvalues --- 0.01540 0.01793 0.01860 0.02334 0.02522 Eigenvalues --- 0.02667 0.02897 0.03362 0.03555 0.04411 Eigenvalues --- 0.04665 0.05040 0.05195 0.05467 0.06346 Eigenvalues --- 0.06933 0.07187 0.07325 0.07575 0.08294 Eigenvalues --- 0.08770 0.09058 0.09875 0.10368 0.10696 Eigenvalues --- 0.11484 0.12964 0.13242 0.14425 0.15545 Eigenvalues --- 0.15961 0.19984 0.21789 0.23286 0.25002 Eigenvalues --- 0.25754 0.25947 0.27952 0.29410 0.29641 Eigenvalues --- 0.30377 0.31636 0.34487 0.35678 0.35826 Eigenvalues --- 0.35845 0.35882 0.35887 0.35985 0.36027 Eigenvalues --- 0.36157 0.37079 0.37081 0.48078 0.58196 Eigenvalues --- 0.58408 1.10352 1.111841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R20 D67 1 0.56244 0.55160 0.18152 -0.17324 -0.15883 R5 R1 D75 D77 D4 1 -0.15374 -0.13995 -0.13339 0.12470 0.11890 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01812 -0.13995 0.00126 -0.06691 2 R2 0.00065 -0.00034 -0.00134 0.00117 3 R3 0.00585 0.00556 -0.00049 0.00564 4 R4 -0.43034 0.55160 0.00238 0.01118 5 R5 0.02548 -0.15374 -0.00046 0.01528 6 R6 0.00082 -0.00021 -0.00125 0.01540 7 R7 -0.00226 0.00591 0.00133 0.01793 8 R8 -0.43545 0.56244 0.00084 0.01860 9 R9 -0.21781 0.18152 0.00049 0.02334 10 R10 -0.00023 0.00192 -0.00090 0.02522 11 R11 -0.00027 0.00351 -0.00116 0.02667 12 R12 0.00081 -0.00037 -0.00038 0.02897 13 R13 -0.00036 0.00061 0.00025 0.03362 14 R14 -0.24745 -0.01677 0.00170 0.03555 15 R15 -0.00047 0.00117 -0.00099 0.04411 16 R16 0.00035 -0.00048 0.00144 0.04665 17 R17 -0.00111 0.01189 -0.00161 0.05040 18 R18 0.06169 -0.00735 0.00079 0.05195 19 R19 -0.00013 -0.00979 -0.00070 0.05467 20 R20 0.00909 -0.17324 -0.00185 0.06346 21 R21 0.00215 -0.00363 0.00029 0.06933 22 R22 0.00401 0.00800 0.00027 0.07187 23 R23 0.00211 -0.00448 0.00057 0.07325 24 R24 0.06546 -0.00758 0.00072 0.07575 25 R25 -0.00017 -0.01035 0.00032 0.08294 26 A1 0.05887 0.00356 0.00004 0.08770 27 A2 -0.14106 0.02802 0.00107 0.09058 28 A3 -0.00248 -0.03324 -0.00205 0.09875 29 A4 0.05169 0.00875 0.00033 0.10368 30 A5 0.04445 -0.01848 0.00229 0.10696 31 A6 0.03227 -0.05106 0.00007 0.11484 32 A7 0.05185 0.00332 0.00134 0.12964 33 A8 -0.13643 0.03595 0.00120 0.13242 34 A9 -0.00005 -0.04094 -0.00186 0.14425 35 A10 0.05285 0.00687 -0.00013 0.15545 36 A11 0.04302 -0.01501 -0.00143 0.15961 37 A12 0.02596 -0.04730 0.00306 0.19984 38 A13 0.05006 0.00736 0.00163 0.21789 39 A14 -0.00960 0.01010 -0.00382 0.23286 40 A15 -0.04094 -0.01974 0.00007 0.25002 41 A16 0.04578 0.00813 -0.00290 0.25754 42 A17 -0.00655 0.01274 0.00127 0.25947 43 A18 -0.03904 -0.02181 0.00133 0.27952 44 A19 -0.00174 0.01582 -0.00543 0.29410 45 A20 -0.00600 -0.00822 0.00903 0.29641 46 A21 0.05638 0.01080 0.00497 0.30377 47 A22 0.00234 -0.00976 -0.00486 0.31636 48 A23 -0.04493 0.00632 0.00603 0.34487 49 A24 -0.00792 -0.01802 -0.00026 0.35678 50 A25 0.04482 0.02238 0.00022 0.35826 51 A26 0.00545 -0.01245 0.00083 0.35845 52 A27 -0.00413 0.01351 0.00078 0.35882 53 A28 -0.00754 -0.01554 0.00048 0.35887 54 A29 -0.03808 -0.00005 -0.00194 0.35985 55 A30 -0.00054 -0.01100 -0.00111 0.36027 56 A31 -0.06738 0.00969 0.00306 0.36157 57 A32 0.00810 0.01502 -0.00066 0.37079 58 A33 0.05766 -0.02375 -0.00077 0.37081 59 A34 0.02590 -0.03670 -0.00030 0.48078 60 A35 0.03879 -0.00966 0.00307 0.58196 61 A36 0.02818 -0.08299 0.00055 0.58408 62 A37 0.03320 0.01670 0.00055 1.10352 63 A38 -0.12863 0.00752 0.00216 1.11184 64 A39 0.04243 0.04090 0.000001000.00000 65 A40 0.02894 -0.01156 0.000001000.00000 66 A41 0.03058 -0.03302 0.000001000.00000 67 A42 0.03137 -0.07252 0.000001000.00000 68 A43 0.02651 0.01716 0.000001000.00000 69 A44 0.04852 0.04169 0.000001000.00000 70 A45 -0.12762 -0.00002 0.000001000.00000 71 A46 -0.06099 0.00844 0.000001000.00000 72 A47 0.00545 0.01414 0.000001000.00000 73 A48 0.05498 -0.02259 0.000001000.00000 74 A49 0.04209 -0.04381 0.000001000.00000 75 D1 0.01101 -0.00527 0.000001000.00000 76 D2 0.01510 0.00230 0.000001000.00000 77 D3 -0.06354 0.11132 0.000001000.00000 78 D4 -0.05945 0.11890 0.000001000.00000 79 D5 -0.04955 0.03547 0.000001000.00000 80 D6 -0.04547 0.04304 0.000001000.00000 81 D7 0.04653 -0.06641 0.000001000.00000 82 D8 0.04492 -0.07466 0.000001000.00000 83 D9 0.06368 -0.09570 0.000001000.00000 84 D10 -0.02111 0.04419 0.000001000.00000 85 D11 -0.02272 0.03594 0.000001000.00000 86 D12 -0.00396 0.01490 0.000001000.00000 87 D13 0.06041 -0.00166 0.000001000.00000 88 D14 0.05881 -0.00991 0.000001000.00000 89 D15 0.07757 -0.03095 0.000001000.00000 90 D16 0.02264 -0.01966 0.000001000.00000 91 D17 0.07419 -0.01620 0.000001000.00000 92 D18 0.14537 -0.01036 0.000001000.00000 93 D19 -0.04399 -0.01310 0.000001000.00000 94 D20 0.00756 -0.00964 0.000001000.00000 95 D21 0.07874 -0.00379 0.000001000.00000 96 D22 -0.11708 -0.00441 0.000001000.00000 97 D23 -0.06553 -0.00095 0.000001000.00000 98 D24 0.00564 0.00489 0.000001000.00000 99 D25 -0.00769 0.00980 0.000001000.00000 100 D26 -0.01511 -0.00488 0.000001000.00000 101 D27 0.05540 -0.10321 0.000001000.00000 102 D28 0.04797 -0.11789 0.000001000.00000 103 D29 0.05512 -0.03199 0.000001000.00000 104 D30 0.04770 -0.04666 0.000001000.00000 105 D31 -0.03844 0.09886 0.000001000.00000 106 D32 -0.01942 0.08453 0.000001000.00000 107 D33 -0.01906 0.07128 0.000001000.00000 108 D34 0.02067 -0.00920 0.000001000.00000 109 D35 0.03969 -0.02352 0.000001000.00000 110 D36 0.04005 -0.03677 0.000001000.00000 111 D37 -0.05753 0.03204 0.000001000.00000 112 D38 -0.03852 0.01772 0.000001000.00000 113 D39 -0.03815 0.00447 0.000001000.00000 114 D40 -0.04617 0.00482 0.000001000.00000 115 D41 0.00450 0.00630 0.000001000.00000 116 D42 -0.11759 -0.00849 0.000001000.00000 117 D43 0.01644 -0.00498 0.000001000.00000 118 D44 0.06711 -0.00350 0.000001000.00000 119 D45 -0.05498 -0.01828 0.000001000.00000 120 D46 0.08915 -0.01393 0.000001000.00000 121 D47 0.13982 -0.01246 0.000001000.00000 122 D48 0.01773 -0.02724 0.000001000.00000 123 D49 -0.00654 -0.00452 0.000001000.00000 124 D50 -0.00641 -0.00751 0.000001000.00000 125 D51 -0.00291 0.00637 0.000001000.00000 126 D52 -0.00278 0.00338 0.000001000.00000 127 D53 -0.00616 -0.00329 0.000001000.00000 128 D54 -0.03499 0.00861 0.000001000.00000 129 D55 -0.00682 0.03189 0.000001000.00000 130 D56 -0.01218 -0.03751 0.000001000.00000 131 D57 -0.04101 -0.02561 0.000001000.00000 132 D58 -0.01284 -0.00233 0.000001000.00000 133 D59 0.01554 -0.01849 0.000001000.00000 134 D60 -0.01329 -0.00659 0.000001000.00000 135 D61 0.01488 0.01669 0.000001000.00000 136 D62 -0.04583 0.01491 0.000001000.00000 137 D63 -0.10399 0.03580 0.000001000.00000 138 D64 -0.01944 -0.10094 0.000001000.00000 139 D65 0.05240 -0.04298 0.000001000.00000 140 D66 -0.00576 -0.02209 0.000001000.00000 141 D67 0.07880 -0.15883 0.000001000.00000 142 D68 0.18464 -0.05404 0.000001000.00000 143 D69 0.09689 -0.00214 0.000001000.00000 144 D70 -0.00177 -0.00866 0.000001000.00000 145 D71 -0.06014 0.02625 0.000001000.00000 146 D72 0.08837 -0.09471 0.000001000.00000 147 D73 0.05388 -0.04734 0.000001000.00000 148 D74 -0.00450 -0.01244 0.000001000.00000 149 D75 0.14402 -0.13339 0.000001000.00000 150 D76 -0.09546 0.08979 0.000001000.00000 151 D77 -0.15384 0.12470 0.000001000.00000 152 D78 -0.00533 0.00375 0.000001000.00000 153 D79 0.06804 0.00313 0.000001000.00000 154 D80 -0.03684 0.00082 0.000001000.00000 155 D81 0.12016 -0.01770 0.000001000.00000 156 D82 0.01527 -0.02001 0.000001000.00000 157 D83 0.03906 0.10704 0.000001000.00000 158 D84 -0.06582 0.10473 0.000001000.00000 159 D85 -0.19233 0.04388 0.000001000.00000 160 D86 -0.09906 0.04578 0.000001000.00000 RFO step: Lambda0=2.353062629D-05 Lambda=-2.53678721D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05134224 RMS(Int)= 0.00109545 Iteration 2 RMS(Cart)= 0.00141139 RMS(Int)= 0.00027564 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00027564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61260 -0.01120 0.00000 -0.03317 -0.03302 2.57958 R2 2.03081 -0.00031 0.00000 -0.00124 -0.00124 2.02957 R3 2.87875 -0.00068 0.00000 -0.00578 -0.00595 2.87280 R4 4.29281 0.00082 0.00000 -0.02506 -0.02517 4.26764 R5 2.57345 0.00546 0.00000 0.02337 0.02344 2.59689 R6 2.02829 0.00051 0.00000 0.00115 0.00115 2.02944 R7 2.86999 -0.00049 0.00000 -0.00314 -0.00301 2.86698 R8 4.29878 0.00062 0.00000 -0.02347 -0.02349 4.27529 R9 2.63975 0.00097 0.00000 0.00115 0.00139 2.64113 R10 2.02778 0.00005 0.00000 0.00024 0.00024 2.02802 R11 2.02836 -0.00042 0.00000 -0.00080 -0.00080 2.02756 R12 2.03499 -0.00074 0.00000 0.00040 0.00040 2.03538 R13 2.04894 0.00032 0.00000 0.00081 0.00081 2.04975 R14 2.94690 -0.00138 0.00000 -0.00432 -0.00438 2.94252 R15 2.05061 -0.00005 0.00000 -0.00042 -0.00042 2.05019 R16 2.04184 -0.00093 0.00000 -0.00237 -0.00237 2.03947 R17 2.79750 0.00028 0.00000 0.00060 0.00044 2.79795 R18 2.63821 0.00116 0.00000 -0.00029 -0.00013 2.63807 R19 2.24953 0.00093 0.00000 0.00101 0.00101 2.25053 R20 2.58523 0.00551 0.00000 0.01409 0.01370 2.59893 R21 2.01053 -0.00022 0.00000 -0.00082 -0.00082 2.00972 R22 2.80475 0.00022 0.00000 -0.00239 -0.00238 2.80237 R23 2.01112 -0.00045 0.00000 -0.00160 -0.00160 2.00952 R24 2.63879 0.00103 0.00000 -0.00062 -0.00039 2.63841 R25 2.25017 0.00166 0.00000 0.00133 0.00133 2.25150 A1 2.09059 -0.00084 0.00000 0.00030 0.00037 2.09096 A2 2.10662 0.00007 0.00000 -0.00699 -0.00724 2.09938 A3 1.61675 -0.00005 0.00000 0.00834 0.00834 1.62509 A4 2.01801 0.00061 0.00000 0.00330 0.00348 2.02150 A5 1.73662 -0.00065 0.00000 -0.01524 -0.01491 1.72171 A6 1.70668 0.00110 0.00000 0.01501 0.01461 1.72129 A7 2.08801 0.00151 0.00000 0.01028 0.01026 2.09828 A8 2.07622 -0.00202 0.00000 -0.00607 -0.00615 2.07007 A9 1.66545 -0.00168 0.00000 -0.01189 -0.01210 1.65335 A10 2.02958 0.00060 0.00000 0.00133 0.00140 2.03097 A11 1.73099 -0.00085 0.00000 -0.01525 -0.01491 1.71608 A12 1.71304 0.00234 0.00000 0.01492 0.01479 1.72783 A13 2.07406 -0.00073 0.00000 0.00216 0.00184 2.07590 A14 2.10396 0.00032 0.00000 -0.00329 -0.00324 2.10072 A15 2.08585 0.00033 0.00000 -0.00294 -0.00287 2.08298 A16 2.07749 0.00171 0.00000 0.00076 0.00043 2.07792 A17 2.09781 -0.00203 0.00000 -0.00797 -0.00803 2.08978 A18 2.08551 0.00028 0.00000 0.00067 0.00057 2.08608 A19 1.95214 -0.00052 0.00000 -0.00782 -0.00765 1.94450 A20 1.86166 -0.00084 0.00000 -0.00428 -0.00399 1.85767 A21 1.95655 0.00208 0.00000 0.01098 0.01024 1.96679 A22 1.84552 0.00091 0.00000 0.00586 0.00572 1.85125 A23 1.93822 -0.00102 0.00000 0.00098 0.00105 1.93927 A24 1.90411 -0.00068 0.00000 -0.00635 -0.00594 1.89817 A25 1.96127 -0.00127 0.00000 -0.00058 -0.00120 1.96007 A26 1.84657 0.00090 0.00000 0.00071 0.00080 1.84737 A27 1.93680 0.00035 0.00000 0.00451 0.00476 1.94157 A28 1.90534 -0.00067 0.00000 -0.00828 -0.00787 1.89747 A29 1.94463 0.00084 0.00000 0.00664 0.00657 1.95119 A30 1.86372 -0.00011 0.00000 -0.00387 -0.00394 1.85978 A31 1.85893 -0.00041 0.00000 0.00182 0.00121 1.86014 A32 2.29119 -0.00037 0.00000 -0.00206 -0.00176 2.28944 A33 2.13291 0.00080 0.00000 0.00031 0.00060 2.13351 A34 1.65768 0.00165 0.00000 0.00853 0.00927 1.66695 A35 1.84610 -0.00005 0.00000 0.01340 0.01251 1.85861 A36 1.64601 -0.00189 0.00000 -0.03862 -0.03837 1.60764 A37 1.89121 -0.00070 0.00000 -0.00225 -0.00277 1.88844 A38 2.07942 -0.00008 0.00000 0.00682 0.00690 2.08632 A39 2.20237 0.00107 0.00000 0.00590 0.00611 2.20847 A40 1.88733 -0.00115 0.00000 -0.00309 -0.00393 1.88341 A41 1.73096 0.00160 0.00000 -0.00078 -0.00033 1.73063 A42 1.54807 -0.00036 0.00000 -0.00673 -0.00629 1.54177 A43 1.87562 0.00047 0.00000 0.00532 0.00519 1.88081 A44 2.20836 0.00047 0.00000 0.00368 0.00372 2.21208 A45 2.08866 -0.00096 0.00000 -0.00384 -0.00383 2.08483 A46 1.86914 -0.00112 0.00000 -0.00449 -0.00491 1.86424 A47 2.28733 0.00001 0.00000 0.00094 0.00104 2.28837 A48 2.12669 0.00110 0.00000 0.00343 0.00351 2.13021 A49 1.91550 0.00203 0.00000 0.00950 0.00926 1.92476 D1 2.96427 0.00011 0.00000 -0.00654 -0.00643 2.95784 D2 0.04950 0.00026 0.00000 0.02601 0.02603 0.07554 D3 -0.58184 -0.00023 0.00000 -0.01542 -0.01510 -0.59694 D4 2.78657 -0.00008 0.00000 0.01713 0.01737 2.80394 D5 1.17504 0.00105 0.00000 0.00620 0.00590 1.18095 D6 -1.73973 0.00119 0.00000 0.03875 0.03837 -1.70136 D7 2.59900 0.00089 0.00000 0.06808 0.06787 2.66687 D8 -1.67429 0.00121 0.00000 0.06852 0.06845 -1.60583 D9 0.40880 0.00104 0.00000 0.06433 0.06449 0.47330 D10 -0.93116 0.00025 0.00000 0.05901 0.05897 -0.87219 D11 1.07875 0.00057 0.00000 0.05945 0.05955 1.13830 D12 -3.12135 0.00040 0.00000 0.05526 0.05559 -3.06576 D13 0.89268 0.00025 0.00000 0.05046 0.05067 0.94336 D14 2.90258 0.00058 0.00000 0.05091 0.05126 2.95384 D15 -1.29751 0.00041 0.00000 0.04671 0.04730 -1.25021 D16 -3.10464 -0.00088 0.00000 0.04424 0.04449 -3.06015 D17 -1.17293 -0.00108 0.00000 0.04739 0.04734 -1.12559 D18 1.08787 -0.00074 0.00000 0.04171 0.04172 1.12959 D19 1.07043 0.00010 0.00000 0.04441 0.04460 1.11503 D20 3.00214 -0.00010 0.00000 0.04757 0.04745 3.04959 D21 -1.02024 0.00023 0.00000 0.04188 0.04183 -0.97841 D22 -0.98450 -0.00067 0.00000 0.04076 0.04090 -0.94359 D23 0.94722 -0.00087 0.00000 0.04391 0.04375 0.99097 D24 -3.07517 -0.00053 0.00000 0.03823 0.03814 -3.03703 D25 -2.98761 0.00051 0.00000 0.02286 0.02283 -2.96478 D26 -0.05690 0.00013 0.00000 0.00061 0.00061 -0.05630 D27 0.61163 0.00014 0.00000 0.00919 0.00901 0.62064 D28 -2.74085 -0.00024 0.00000 -0.01306 -0.01322 -2.75407 D29 -1.17615 -0.00115 0.00000 0.00015 0.00022 -1.17593 D30 1.75456 -0.00153 0.00000 -0.02210 -0.02201 1.73255 D31 -0.71639 0.00137 0.00000 0.04448 0.04426 -0.67213 D32 1.36132 0.00042 0.00000 0.03455 0.03456 1.39588 D33 -2.90675 0.00096 0.00000 0.03262 0.03271 -2.87404 D34 2.86785 0.00075 0.00000 0.02886 0.02857 2.89642 D35 -1.33762 -0.00021 0.00000 0.01893 0.01887 -1.31875 D36 0.67749 0.00034 0.00000 0.01701 0.01702 0.69452 D37 1.04390 0.00028 0.00000 0.03784 0.03722 1.08112 D38 3.12161 -0.00068 0.00000 0.02792 0.02752 -3.13405 D39 -1.14646 -0.00013 0.00000 0.02599 0.02567 -1.12079 D40 0.84380 -0.00088 0.00000 0.05078 0.05058 0.89438 D41 2.79665 -0.00005 0.00000 0.05533 0.05493 2.85158 D42 -1.39456 -0.00098 0.00000 0.05021 0.04994 -1.34463 D43 2.95965 0.00008 0.00000 0.05529 0.05537 3.01503 D44 -1.37068 0.00092 0.00000 0.05984 0.05972 -1.31096 D45 0.72129 -0.00001 0.00000 0.05472 0.05473 0.77603 D46 -1.25628 0.00111 0.00000 0.05676 0.05683 -1.19945 D47 0.69657 0.00194 0.00000 0.06132 0.06117 0.75775 D48 2.78855 0.00101 0.00000 0.05620 0.05619 2.84473 D49 0.05395 -0.00018 0.00000 -0.02173 -0.02171 0.03224 D50 2.97034 -0.00063 0.00000 -0.05520 -0.05524 2.91510 D51 -2.87898 0.00020 0.00000 0.00034 0.00034 -2.87865 D52 0.03741 -0.00025 0.00000 -0.03313 -0.03319 0.00422 D53 0.20135 -0.00001 0.00000 -0.06630 -0.06642 0.13492 D54 -1.84161 0.00007 0.00000 -0.06154 -0.06170 -1.90331 D55 2.38744 0.00013 0.00000 -0.05557 -0.05583 2.33161 D56 -1.99646 -0.00011 0.00000 -0.06514 -0.06501 -2.06147 D57 2.24377 -0.00003 0.00000 -0.06038 -0.06029 2.18348 D58 0.18963 0.00002 0.00000 -0.05442 -0.05442 0.13521 D59 2.25935 -0.00023 0.00000 -0.06902 -0.06901 2.19034 D60 0.21639 -0.00014 0.00000 -0.06425 -0.06429 0.15211 D61 -1.83774 -0.00009 0.00000 -0.05829 -0.05842 -1.89616 D62 1.73556 0.00212 0.00000 0.07812 0.07731 1.81287 D63 -0.15717 0.00169 0.00000 0.06097 0.06093 -0.09624 D64 -2.84149 0.00087 0.00000 0.03947 0.03931 -2.80218 D65 -1.38673 0.00061 0.00000 0.07395 0.07331 -1.31341 D66 3.00372 0.00018 0.00000 0.05681 0.05694 3.06066 D67 0.31940 -0.00064 0.00000 0.03530 0.03532 0.35472 D68 0.15450 -0.00122 0.00000 -0.04534 -0.04577 0.10873 D69 -3.00424 0.00011 0.00000 -0.04168 -0.04224 -3.04648 D70 0.19073 -0.00115 0.00000 -0.06389 -0.06420 0.12652 D71 -1.66281 -0.00267 0.00000 -0.06399 -0.06440 -1.72721 D72 1.97604 -0.00235 0.00000 -0.07364 -0.07407 1.90198 D73 1.95141 0.00042 0.00000 -0.04995 -0.04995 1.90146 D74 0.09787 -0.00111 0.00000 -0.05005 -0.05015 0.04773 D75 -2.54646 -0.00078 0.00000 -0.05970 -0.05981 -2.60627 D76 -1.68831 0.00088 0.00000 -0.02646 -0.02639 -1.71471 D77 2.74134 -0.00065 0.00000 -0.02657 -0.02659 2.71475 D78 0.09701 -0.00032 0.00000 -0.03621 -0.03626 0.06075 D79 -1.96678 0.00075 0.00000 0.02432 0.02506 -1.94172 D80 1.16847 0.00039 0.00000 0.00114 0.00176 1.17022 D81 -0.00469 0.00028 0.00000 0.02225 0.02222 0.01753 D82 3.13055 -0.00007 0.00000 -0.00094 -0.00108 3.12947 D83 2.68002 0.00043 0.00000 0.03340 0.03334 2.71336 D84 -0.46792 0.00008 0.00000 0.01021 0.01004 -0.45788 D85 -0.09689 0.00066 0.00000 0.01619 0.01641 -0.08048 D86 3.05033 0.00098 0.00000 0.03679 0.03713 3.08746 Item Value Threshold Converged? Maximum Force 0.011195 0.000450 NO RMS Force 0.001405 0.000300 NO Maximum Displacement 0.225796 0.001800 NO RMS Displacement 0.051352 0.001200 NO Predicted change in Energy=-1.499154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015607 1.342877 0.047674 2 6 0 -1.065370 -1.381424 -0.029962 3 6 0 -1.961791 -0.673578 -0.794067 4 6 0 -1.945429 0.722750 -0.736067 5 1 0 -0.878418 2.405519 -0.026158 6 1 0 -0.946862 -2.438725 -0.176245 7 1 0 -2.511649 -1.161080 -1.576187 8 1 0 -2.485065 1.288801 -1.470624 9 6 0 -0.565345 0.706130 1.352620 10 1 0 0.434986 1.008702 1.613169 11 1 0 -1.211071 1.104920 2.127561 12 6 0 -0.696832 -0.845378 1.340640 13 1 0 -1.510501 -1.130908 1.999012 14 1 0 0.190915 -1.325723 1.722654 15 6 0 1.765496 1.237074 -0.386580 16 6 0 0.704445 0.686775 -1.260394 17 6 0 0.752703 -0.685473 -1.182636 18 6 0 1.805746 -1.046334 -0.202830 19 8 0 2.331378 0.151725 0.284710 20 1 0 0.350768 1.262331 -2.081779 21 1 0 0.492743 -1.375590 -1.948770 22 8 0 2.130387 2.356244 -0.205938 23 8 0 2.183588 -2.107227 0.186112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725861 0.000000 3 C 2.381151 1.374217 0.000000 4 C 1.365056 2.387601 1.397628 0.000000 5 H 1.074003 3.791557 3.353240 2.115230 0.000000 6 H 3.788849 1.073931 2.127799 3.362359 4.847052 7 H 3.338392 2.128635 1.073179 2.138977 4.217898 8 H 2.113637 3.349798 2.140672 1.072937 2.432048 9 C 1.520219 2.553320 2.908938 2.503502 2.210649 10 H 2.160247 3.265525 3.790698 3.356644 2.522602 11 H 2.102561 3.295154 3.501792 2.980890 2.537858 12 C 2.561608 1.517140 2.487289 2.886301 3.531210 13 H 3.189397 2.092280 2.866026 3.332547 4.123974 14 H 3.373822 2.157085 3.375399 3.847794 4.257227 15 C 2.816789 3.872662 4.208242 3.762663 2.912979 16 C 2.258338 2.987249 3.029329 2.701490 2.642513 17 C 2.958848 2.262386 2.742189 3.076107 3.681335 18 C 3.705551 2.895768 3.831819 4.181545 4.376213 19 O 3.560525 3.739982 4.502909 4.433863 3.934339 20 H 2.531410 3.633846 3.279310 2.715623 2.653932 21 H 3.694722 2.471755 2.801945 3.437785 4.457949 22 O 3.314892 4.920771 5.125586 4.422852 3.014573 23 O 4.707146 3.336046 4.494470 5.089987 5.457639 6 7 8 9 10 6 H 0.000000 7 H 2.457798 0.000000 8 H 4.235084 2.452299 0.000000 9 C 3.517541 3.981518 3.463457 0.000000 10 H 4.122652 4.854133 4.256164 1.077079 0.000000 11 H 4.234943 4.532550 3.821493 1.084679 1.727241 12 C 2.214093 3.449798 3.956728 1.557116 2.189269 13 H 2.599965 3.712850 4.340869 2.164683 2.917486 14 H 2.477726 4.267705 4.918702 2.199382 2.349702 15 C 4.573032 5.045817 4.386923 2.956271 2.412759 16 C 3.697424 3.722574 3.252631 2.905269 2.904068 17 C 2.641067 3.322210 3.803135 3.178260 3.284463 18 C 3.084852 4.532016 5.046902 3.333562 3.065944 19 O 4.203543 5.351758 5.250931 3.136687 2.468910 20 H 4.360357 3.784439 2.901063 3.597738 3.704600 21 H 2.518842 3.034996 4.024295 4.043797 4.286677 22 O 5.697549 5.983113 4.903189 3.524053 2.828321 23 O 3.168740 5.103542 6.006172 4.102725 3.847482 11 12 13 14 15 11 H 0.000000 12 C 2.165028 0.000000 13 H 2.259449 1.084914 0.000000 14 H 2.835055 1.079241 1.734688 0.000000 15 C 3.898502 3.658272 4.693671 3.673704 0.000000 16 C 3.914370 3.328130 4.339780 3.634892 1.480611 17 C 4.244917 2.914385 3.929808 3.027579 2.314226 18 C 4.377191 2.947131 3.981552 2.528483 2.291143 19 O 4.105317 3.358461 4.398183 2.971888 1.396008 20 H 4.492512 4.153655 5.083775 4.604050 2.208119 21 H 5.066793 3.537857 4.433716 3.684147 3.299447 22 O 4.263375 4.542626 5.502553 4.586708 1.190932 23 O 5.060713 3.349928 4.229196 2.634854 3.418644 16 17 18 19 20 16 C 0.000000 17 C 1.375297 0.000000 18 C 2.309756 1.482950 0.000000 19 O 2.306630 2.312190 1.396185 0.000000 20 H 1.063496 2.182647 3.313207 3.279715 0.000000 21 H 2.184498 1.063392 2.209229 3.271347 2.645085 22 O 2.435634 3.479079 3.418032 2.267385 2.807573 23 O 3.476592 2.437681 1.191442 2.265928 4.456061 21 22 23 21 H 0.000000 22 O 4.432373 0.000000 23 O 2.819924 4.480972 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 1.202652 -1.426896 0.285925 2 6 0 1.550055 1.252679 -0.073945 3 6 0 2.360130 0.375426 -0.754151 4 6 0 2.191241 -0.997084 -0.551529 5 1 0 0.949605 -2.470042 0.321930 6 1 0 1.547369 2.295613 -0.330087 7 1 0 2.956529 0.715857 -1.578850 8 1 0 2.662338 -1.692072 -1.219551 9 6 0 0.830703 -0.612469 1.514513 10 1 0 -0.195559 -0.775073 1.798141 11 1 0 1.432368 -0.996706 2.331146 12 6 0 1.131222 0.905639 1.342338 13 1 0 1.974221 1.167391 1.973113 14 1 0 0.303137 1.517306 1.666223 15 6 0 -1.552074 -1.063317 -0.176242 16 6 0 -0.441098 -0.726253 -1.095116 17 6 0 -0.338464 0.643641 -1.160664 18 6 0 -1.341237 1.217448 -0.230970 19 8 0 -1.992685 0.141310 0.374731 20 1 0 -0.156273 -1.419331 -1.849796 21 1 0 -0.007960 1.217734 -1.992522 22 8 0 -2.036493 -2.110971 0.117148 23 8 0 -1.598891 2.347966 0.043033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2055770 0.8932263 0.6817669 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 823.2050227974 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999285 -0.022206 -0.002163 -0.030534 Ang= -4.33 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) = -605.603083775 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 0.003515068 0.002605798 0.003406511 2 6 -0.002972940 0.002693344 -0.002476112 3 6 0.001167148 -0.002496781 0.001794811 4 6 -0.003247679 -0.003586439 -0.003020298 5 1 0.000819433 0.000058061 -0.000067496 6 1 -0.000520246 0.000181592 0.000000568 7 1 0.000602405 -0.000143568 -0.000269330 8 1 -0.000716967 -0.000353783 -0.000076776 9 6 0.000729285 0.000765200 0.000444739 10 1 0.000667929 0.000304341 0.000465232 11 1 -0.000548551 -0.000352454 -0.000392237 12 6 -0.000096475 -0.000043702 -0.000354590 13 1 0.000129559 -0.000010026 0.000312742 14 1 0.000865748 0.000231500 -0.000549130 15 6 0.000369995 -0.000504408 0.000039178 16 6 0.000549887 -0.001385004 0.000346013 17 6 -0.000221560 0.000927451 -0.000761361 18 6 -0.000973078 0.000693181 0.001673227 19 8 -0.000163587 0.000071657 0.000364061 20 1 0.000298526 -0.000153451 0.000049094 21 1 -0.000467980 0.000266546 -0.000142720 22 8 -0.000183150 0.000235210 0.000054923 23 8 0.000397230 -0.000004265 -0.000841051 ------------------------------------------------------------------- Cartesian Forces: Max 0.003586439 RMS 0.001276371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006015935 RMS 0.000699002 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 27 30 31 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 --- -0.06703 -0.00128 0.00409 0.01145 0.01516 Eigenvalues --- 0.01657 0.01762 0.01843 0.02308 0.02491 Eigenvalues --- 0.02697 0.02863 0.03347 0.03552 0.04450 Eigenvalues --- 0.04682 0.05041 0.05208 0.05489 0.06360 Eigenvalues --- 0.06966 0.07238 0.07379 0.07590 0.08327 Eigenvalues --- 0.08825 0.09109 0.09770 0.10283 0.10735 Eigenvalues --- 0.11522 0.13010 0.13220 0.14425 0.15463 Eigenvalues --- 0.15889 0.20109 0.21817 0.23308 0.24996 Eigenvalues --- 0.25828 0.25943 0.27977 0.29485 0.30232 Eigenvalues --- 0.30726 0.32080 0.34593 0.35677 0.35826 Eigenvalues --- 0.35847 0.35884 0.35895 0.35991 0.36034 Eigenvalues --- 0.36188 0.37080 0.37086 0.48124 0.58193 Eigenvalues --- 0.58481 1.10352 1.111841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R20 D67 1 0.56319 0.55205 0.18194 -0.17274 -0.15895 R5 R1 D75 D77 D28 1 -0.15185 -0.14199 -0.13235 0.12685 -0.11797 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02191 -0.14199 -0.00027 -0.06703 2 R2 0.00077 -0.00036 -0.00139 -0.00128 3 R3 0.00508 0.00619 -0.00047 0.00409 4 R4 -0.43159 0.55205 -0.00016 0.01145 5 R5 0.02376 -0.15185 -0.00022 0.01516 6 R6 0.00078 -0.00017 0.00051 0.01657 7 R7 -0.00008 0.00506 0.00010 0.01762 8 R8 -0.43611 0.56319 0.00008 0.01843 9 R9 -0.21739 0.18194 0.00014 0.02308 10 R10 -0.00025 0.00193 -0.00023 0.02491 11 R11 -0.00022 0.00346 0.00024 0.02697 12 R12 0.00082 -0.00061 0.00019 0.02863 13 R13 -0.00044 0.00063 0.00021 0.03347 14 R14 -0.24476 -0.01748 -0.00026 0.03552 15 R15 -0.00047 0.00113 -0.00028 0.04450 16 R16 0.00053 -0.00059 -0.00024 0.04682 17 R17 0.00007 0.01134 -0.00003 0.05041 18 R18 0.06189 -0.00753 0.00059 0.05208 19 R19 -0.00021 -0.00981 0.00043 0.05489 20 R20 0.01002 -0.17274 0.00002 0.06360 21 R21 0.00232 -0.00354 -0.00008 0.06966 22 R22 0.00336 0.00851 -0.00003 0.07238 23 R23 0.00234 -0.00447 -0.00006 0.07379 24 R24 0.06422 -0.00746 -0.00055 0.07590 25 R25 -0.00027 -0.01034 0.00006 0.08327 26 A1 0.05719 0.00391 -0.00037 0.08825 27 A2 -0.14047 0.02991 -0.00029 0.09109 28 A3 0.00020 -0.03578 0.00062 0.09770 29 A4 0.05195 0.00766 -0.00023 0.10283 30 A5 0.04619 -0.01784 -0.00066 0.10735 31 A6 0.02993 -0.04980 -0.00013 0.11522 32 A7 0.05202 0.00266 -0.00111 0.13010 33 A8 -0.13638 0.03488 -0.00064 0.13220 34 A9 0.00192 -0.04040 0.00117 0.14425 35 A10 0.05251 0.00694 -0.00003 0.15463 36 A11 0.04435 -0.01481 0.00044 0.15889 37 A12 0.02613 -0.04775 0.00196 0.20109 38 A13 0.04829 0.00850 -0.00125 0.21817 39 A14 -0.00867 0.00955 0.00063 0.23308 40 A15 -0.03951 -0.02047 0.00002 0.24996 41 A16 0.04554 0.00745 0.00062 0.25828 42 A17 -0.00627 0.01282 -0.00104 0.25943 43 A18 -0.03827 -0.02102 -0.00042 0.27977 44 A19 -0.00156 0.01493 0.00052 0.29485 45 A20 -0.00367 -0.00875 0.00217 0.30232 46 A21 0.05278 0.01357 -0.00439 0.30726 47 A22 0.00154 -0.01021 0.00515 0.32080 48 A23 -0.04371 0.00552 -0.00249 0.34593 49 A24 -0.00681 -0.01836 -0.00019 0.35677 50 A25 0.04574 0.02001 0.00008 0.35826 51 A26 0.00435 -0.01196 -0.00044 0.35847 52 A27 -0.00393 0.01400 -0.00021 0.35884 53 A28 -0.00646 -0.01450 -0.00082 0.35895 54 A29 -0.03959 0.00016 0.00071 0.35991 55 A30 -0.00014 -0.01107 0.00070 0.36034 56 A31 -0.06433 0.00867 -0.00166 0.36188 57 A32 0.00694 0.01550 0.00009 0.37080 58 A33 0.05609 -0.02341 0.00058 0.37086 59 A34 0.02656 -0.03790 0.00024 0.48124 60 A35 0.03701 -0.00985 -0.00055 0.58193 61 A36 0.03053 -0.08163 -0.00022 0.58481 62 A37 0.03260 0.01668 -0.00024 1.10352 63 A38 -0.12779 0.00624 -0.00006 1.11184 64 A39 0.04339 0.03927 0.000001000.00000 65 A40 0.02917 -0.01136 0.000001000.00000 66 A41 0.02926 -0.03096 0.000001000.00000 67 A42 0.03420 -0.07389 0.000001000.00000 68 A43 0.02732 0.01635 0.000001000.00000 69 A44 0.04736 0.04181 0.000001000.00000 70 A45 -0.12706 -0.00096 0.000001000.00000 71 A46 -0.06038 0.00865 0.000001000.00000 72 A47 0.00417 0.01412 0.000001000.00000 73 A48 0.05363 -0.02284 0.000001000.00000 74 A49 0.04435 -0.04457 0.000001000.00000 75 D1 0.01187 -0.00547 0.000001000.00000 76 D2 0.01327 0.00094 0.000001000.00000 77 D3 -0.06227 0.11077 0.000001000.00000 78 D4 -0.06087 0.11718 0.000001000.00000 79 D5 -0.05212 0.03599 0.000001000.00000 80 D6 -0.05072 0.04240 0.000001000.00000 81 D7 0.04195 -0.06826 0.000001000.00000 82 D8 0.04089 -0.07779 0.000001000.00000 83 D9 0.06031 -0.09816 0.000001000.00000 84 D10 -0.02585 0.04242 0.000001000.00000 85 D11 -0.02691 0.03289 0.000001000.00000 86 D12 -0.00749 0.01253 0.000001000.00000 87 D13 0.05750 -0.00261 0.000001000.00000 88 D14 0.05644 -0.01214 0.000001000.00000 89 D15 0.07586 -0.03251 0.000001000.00000 90 D16 0.01826 -0.01786 0.000001000.00000 91 D17 0.07036 -0.01562 0.000001000.00000 92 D18 0.14060 -0.00962 0.000001000.00000 93 D19 -0.04741 -0.01162 0.000001000.00000 94 D20 0.00469 -0.00939 0.000001000.00000 95 D21 0.07493 -0.00338 0.000001000.00000 96 D22 -0.12079 -0.00253 0.000001000.00000 97 D23 -0.06868 -0.00029 0.000001000.00000 98 D24 0.00155 0.00571 0.000001000.00000 99 D25 -0.01004 0.00959 0.000001000.00000 100 D26 -0.01470 -0.00491 0.000001000.00000 101 D27 0.05718 -0.10347 0.000001000.00000 102 D28 0.05252 -0.11797 0.000001000.00000 103 D29 0.05446 -0.03211 0.000001000.00000 104 D30 0.04980 -0.04661 0.000001000.00000 105 D31 -0.04271 0.09631 0.000001000.00000 106 D32 -0.02288 0.08224 0.000001000.00000 107 D33 -0.02254 0.06937 0.000001000.00000 108 D34 0.01966 -0.01102 0.000001000.00000 109 D35 0.03949 -0.02508 0.000001000.00000 110 D36 0.03983 -0.03795 0.000001000.00000 111 D37 -0.06089 0.03034 0.000001000.00000 112 D38 -0.04106 0.01627 0.000001000.00000 113 D39 -0.04072 0.00340 0.000001000.00000 114 D40 -0.04987 0.00487 0.000001000.00000 115 D41 0.00107 0.00645 0.000001000.00000 116 D42 -0.12036 -0.00880 0.000001000.00000 117 D43 0.01230 -0.00414 0.000001000.00000 118 D44 0.06325 -0.00255 0.000001000.00000 119 D45 -0.05819 -0.01781 0.000001000.00000 120 D46 0.08521 -0.01281 0.000001000.00000 121 D47 0.13616 -0.01123 0.000001000.00000 122 D48 0.01472 -0.02648 0.000001000.00000 123 D49 -0.00416 -0.00352 0.000001000.00000 124 D50 -0.00076 -0.00482 0.000001000.00000 125 D51 -0.00357 0.00681 0.000001000.00000 126 D52 -0.00018 0.00550 0.000001000.00000 127 D53 -0.00462 -0.00083 0.000001000.00000 128 D54 -0.03273 0.01128 0.000001000.00000 129 D55 -0.00523 0.03384 0.000001000.00000 130 D56 -0.00890 -0.03570 0.000001000.00000 131 D57 -0.03700 -0.02359 0.000001000.00000 132 D58 -0.00950 -0.00103 0.000001000.00000 133 D59 0.01826 -0.01545 0.000001000.00000 134 D60 -0.00984 -0.00333 0.000001000.00000 135 D61 0.01766 0.01923 0.000001000.00000 136 D62 -0.05135 0.01470 0.000001000.00000 137 D63 -0.10841 0.03615 0.000001000.00000 138 D64 -0.02004 -0.10093 0.000001000.00000 139 D65 0.04795 -0.04331 0.000001000.00000 140 D66 -0.00910 -0.02186 0.000001000.00000 141 D67 0.07927 -0.15895 0.000001000.00000 142 D68 0.18782 -0.05333 0.000001000.00000 143 D69 0.09904 -0.00131 0.000001000.00000 144 D70 -0.00142 -0.00425 0.000001000.00000 145 D71 -0.05883 0.02872 0.000001000.00000 146 D72 0.09154 -0.09233 0.000001000.00000 147 D73 0.05500 -0.04427 0.000001000.00000 148 D74 -0.00242 -0.01131 0.000001000.00000 149 D75 0.14795 -0.13235 0.000001000.00000 150 D76 -0.09625 0.09389 0.000001000.00000 151 D77 -0.15366 0.12685 0.000001000.00000 152 D78 -0.00329 0.00581 0.000001000.00000 153 D79 0.06429 0.00150 0.000001000.00000 154 D80 -0.03701 -0.00158 0.000001000.00000 155 D81 0.11659 -0.01869 0.000001000.00000 156 D82 0.01529 -0.02177 0.000001000.00000 157 D83 0.03227 0.10555 0.000001000.00000 158 D84 -0.06902 0.10247 0.000001000.00000 159 D85 -0.19164 0.04520 0.000001000.00000 160 D86 -0.10081 0.04724 0.000001000.00000 RFO step: Lambda0=1.071548804D-06 Lambda=-2.28094244D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13006003 RMS(Int)= 0.00561442 Iteration 2 RMS(Cart)= 0.00764794 RMS(Int)= 0.00162777 Iteration 3 RMS(Cart)= 0.00001146 RMS(Int)= 0.00162774 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00162774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57958 0.00602 0.00000 0.05195 0.05239 2.63197 R2 2.02957 0.00017 0.00000 0.00086 0.00086 2.03043 R3 2.87280 -0.00045 0.00000 -0.00577 -0.00584 2.86696 R4 4.26764 -0.00050 0.00000 0.00770 0.00710 4.27474 R5 2.59689 -0.00351 0.00000 -0.04583 -0.04533 2.55157 R6 2.02944 -0.00024 0.00000 -0.00132 -0.00132 2.02811 R7 2.86698 0.00054 0.00000 0.00974 0.00972 2.87670 R8 4.27529 -0.00019 0.00000 0.00847 0.00855 4.28384 R9 2.64113 -0.00041 0.00000 0.00439 0.00536 2.64650 R10 2.02802 -0.00005 0.00000 -0.00036 -0.00036 2.02765 R11 2.02756 0.00023 0.00000 0.00211 0.00211 2.02967 R12 2.03538 0.00082 0.00000 0.00846 0.00846 2.04385 R13 2.04975 -0.00008 0.00000 -0.00061 -0.00061 2.04913 R14 2.94252 0.00001 0.00000 0.00519 0.00506 2.94759 R15 2.05019 0.00010 0.00000 0.00055 0.00055 2.05074 R16 2.03947 0.00041 0.00000 0.00269 0.00269 2.04216 R17 2.79795 0.00008 0.00000 0.00340 0.00303 2.80098 R18 2.63807 -0.00021 0.00000 -0.00519 -0.00509 2.63298 R19 2.25053 0.00017 0.00000 0.00101 0.00101 2.25154 R20 2.59893 -0.00174 0.00000 -0.02276 -0.02393 2.57501 R21 2.00972 -0.00022 0.00000 -0.00091 -0.00091 2.00881 R22 2.80237 0.00023 0.00000 -0.00224 -0.00207 2.80030 R23 2.00952 0.00004 0.00000 -0.00012 -0.00012 2.00940 R24 2.63841 -0.00004 0.00000 -0.00423 -0.00380 2.63461 R25 2.25150 -0.00014 0.00000 -0.00071 -0.00071 2.25078 A1 2.09096 0.00067 0.00000 0.01211 0.01242 2.10338 A2 2.09938 -0.00030 0.00000 -0.01132 -0.01085 2.08853 A3 1.62509 0.00009 0.00000 0.04359 0.04125 1.66634 A4 2.02150 -0.00021 0.00000 0.00010 -0.00035 2.02115 A5 1.72171 0.00000 0.00000 -0.01628 -0.01385 1.70787 A6 1.72129 -0.00047 0.00000 -0.03087 -0.03207 1.68922 A7 2.09828 -0.00093 0.00000 -0.00602 -0.00604 2.09224 A8 2.07007 0.00101 0.00000 0.03004 0.03004 2.10011 A9 1.65335 0.00112 0.00000 -0.01301 -0.01417 1.63918 A10 2.03097 -0.00004 0.00000 -0.01147 -0.01166 2.01931 A11 1.71608 0.00030 0.00000 -0.00698 -0.00462 1.71147 A12 1.72783 -0.00155 0.00000 -0.00856 -0.01034 1.71749 A13 2.07590 0.00018 0.00000 -0.00679 -0.00784 2.06806 A14 2.10072 -0.00037 0.00000 -0.00265 -0.00210 2.09862 A15 2.08298 0.00015 0.00000 0.00639 0.00644 2.08942 A16 2.07792 -0.00060 0.00000 0.00422 0.00280 2.08072 A17 2.08978 0.00091 0.00000 0.00873 0.00915 2.09893 A18 2.08608 -0.00032 0.00000 -0.02040 -0.02028 2.06581 A19 1.94450 0.00008 0.00000 0.00118 0.00227 1.94676 A20 1.85767 0.00046 0.00000 0.00029 0.00043 1.85811 A21 1.96679 -0.00091 0.00000 -0.01426 -0.01641 1.95038 A22 1.85125 -0.00001 0.00000 0.00381 0.00350 1.85475 A23 1.93927 0.00050 0.00000 0.01812 0.01787 1.95715 A24 1.89817 -0.00009 0.00000 -0.00925 -0.00778 1.89039 A25 1.96007 0.00086 0.00000 0.01984 0.01768 1.97775 A26 1.84737 -0.00034 0.00000 -0.00454 -0.00360 1.84376 A27 1.94157 -0.00012 0.00000 0.00217 0.00268 1.94425 A28 1.89747 -0.00013 0.00000 -0.01149 -0.01034 1.88713 A29 1.95119 -0.00059 0.00000 -0.00759 -0.00755 1.94364 A30 1.85978 0.00031 0.00000 0.00025 -0.00016 1.85962 A31 1.86014 -0.00009 0.00000 0.00385 0.00265 1.86279 A32 2.28944 -0.00014 0.00000 -0.00427 -0.00367 2.28577 A33 2.13351 0.00023 0.00000 0.00024 0.00075 2.13426 A34 1.66695 -0.00080 0.00000 0.01535 0.01858 1.68553 A35 1.85861 -0.00007 0.00000 0.02028 0.01301 1.87162 A36 1.60764 0.00061 0.00000 -0.02271 -0.01972 1.58792 A37 1.88844 0.00057 0.00000 -0.00058 -0.00072 1.88772 A38 2.08632 0.00003 0.00000 -0.00412 -0.00452 2.08180 A39 2.20847 -0.00053 0.00000 -0.00003 0.00094 2.20942 A40 1.88341 0.00046 0.00000 0.00342 -0.00405 1.87936 A41 1.73063 -0.00026 0.00000 -0.08965 -0.08619 1.64444 A42 1.54177 -0.00022 0.00000 0.04698 0.05016 1.59194 A43 1.88081 -0.00032 0.00000 0.00677 0.00599 1.88680 A44 2.21208 -0.00008 0.00000 -0.00838 -0.00823 2.20385 A45 2.08483 0.00044 0.00000 0.01573 0.01630 2.10112 A46 1.86424 0.00033 0.00000 -0.00104 -0.00144 1.86279 A47 2.28837 -0.00044 0.00000 -0.00320 -0.00297 2.28540 A48 2.13021 0.00011 0.00000 0.00433 0.00448 2.13469 A49 1.92476 -0.00051 0.00000 -0.00224 -0.00256 1.92220 D1 2.95784 -0.00027 0.00000 -0.02190 -0.02345 2.93439 D2 0.07554 -0.00016 0.00000 0.01338 0.01360 0.08914 D3 -0.59694 0.00011 0.00000 -0.01938 -0.02015 -0.61709 D4 2.80394 0.00022 0.00000 0.01590 0.01690 2.82084 D5 1.18095 -0.00044 0.00000 -0.03105 -0.03489 1.14606 D6 -1.70136 -0.00034 0.00000 0.00423 0.00217 -1.69919 D7 2.66687 -0.00040 0.00000 0.08659 0.08547 2.75234 D8 -1.60583 -0.00010 0.00000 0.09188 0.09105 -1.51478 D9 0.47330 -0.00043 0.00000 0.07259 0.07269 0.54598 D10 -0.87219 0.00017 0.00000 0.09190 0.09169 -0.78050 D11 1.13830 0.00047 0.00000 0.09719 0.09728 1.23557 D12 -3.06576 0.00014 0.00000 0.07790 0.07891 -2.98685 D13 0.94336 -0.00013 0.00000 0.05672 0.05889 1.00225 D14 2.95384 0.00016 0.00000 0.06201 0.06448 3.01832 D15 -1.25021 -0.00017 0.00000 0.04272 0.04611 -1.20410 D16 -3.06015 0.00065 0.00000 0.18371 0.18419 -2.87596 D17 -1.12559 0.00096 0.00000 0.19290 0.19321 -0.93238 D18 1.12959 0.00062 0.00000 0.18937 0.18976 1.31936 D19 1.11503 -0.00005 0.00000 0.16469 0.16499 1.28002 D20 3.04959 0.00026 0.00000 0.17388 0.17402 -3.05958 D21 -0.97841 -0.00009 0.00000 0.17036 0.17056 -0.80785 D22 -0.94359 0.00029 0.00000 0.17649 0.17604 -0.76755 D23 0.99097 0.00060 0.00000 0.18569 0.18507 1.17604 D24 -3.03703 0.00025 0.00000 0.18216 0.18161 -2.85542 D25 -2.96478 -0.00021 0.00000 -0.00332 -0.00170 -2.96648 D26 -0.05630 -0.00039 0.00000 -0.01732 -0.01719 -0.07349 D27 0.62064 -0.00031 0.00000 -0.03196 -0.03134 0.58930 D28 -2.75407 -0.00049 0.00000 -0.04596 -0.04682 -2.80089 D29 -1.17593 0.00063 0.00000 -0.02083 -0.01694 -1.19287 D30 1.73255 0.00045 0.00000 -0.03482 -0.03243 1.70012 D31 -0.67213 -0.00035 0.00000 0.08176 0.08194 -0.59019 D32 1.39588 -0.00025 0.00000 0.07585 0.07678 1.47266 D33 -2.87404 -0.00014 0.00000 0.07466 0.07589 -2.79815 D34 2.89642 -0.00021 0.00000 0.05336 0.05264 2.94906 D35 -1.31875 -0.00011 0.00000 0.04745 0.04748 -1.27127 D36 0.69452 0.00000 0.00000 0.04627 0.04659 0.74110 D37 1.08112 0.00031 0.00000 0.06941 0.06673 1.14784 D38 -3.13405 0.00041 0.00000 0.06350 0.06156 -3.07249 D39 -1.12079 0.00052 0.00000 0.06231 0.06067 -1.06012 D40 0.89438 0.00075 0.00000 0.18890 0.18857 1.08295 D41 2.85158 0.00043 0.00000 0.16019 0.16036 3.01194 D42 -1.34463 0.00082 0.00000 0.17887 0.17804 -1.16659 D43 3.01503 0.00010 0.00000 0.17851 0.17854 -3.08962 D44 -1.31096 -0.00022 0.00000 0.14981 0.15033 -1.16063 D45 0.77603 0.00017 0.00000 0.16849 0.16800 0.94403 D46 -1.19945 -0.00026 0.00000 0.16256 0.16272 -1.03673 D47 0.75775 -0.00058 0.00000 0.13386 0.13451 0.89226 D48 2.84473 -0.00018 0.00000 0.15254 0.15218 2.99692 D49 0.03224 0.00003 0.00000 -0.00512 -0.00516 0.02707 D50 2.91510 0.00011 0.00000 -0.03595 -0.03716 2.87794 D51 -2.87865 0.00028 0.00000 0.00993 0.01138 -2.86726 D52 0.00422 0.00036 0.00000 -0.02089 -0.02061 -0.01639 D53 0.13492 -0.00043 0.00000 -0.11049 -0.11007 0.02485 D54 -1.90331 -0.00043 0.00000 -0.10929 -0.10936 -2.01268 D55 2.33161 -0.00039 0.00000 -0.09794 -0.09847 2.23313 D56 -2.06147 -0.00024 0.00000 -0.11536 -0.11436 -2.17582 D57 2.18348 -0.00024 0.00000 -0.11416 -0.11365 2.06983 D58 0.13521 -0.00020 0.00000 -0.10281 -0.10276 0.03246 D59 2.19034 -0.00047 0.00000 -0.12477 -0.12413 2.06621 D60 0.15211 -0.00047 0.00000 -0.12358 -0.12343 0.02868 D61 -1.89616 -0.00042 0.00000 -0.11223 -0.11253 -2.00869 D62 1.81287 -0.00035 0.00000 0.10097 0.09553 1.90840 D63 -0.09624 -0.00009 0.00000 0.07342 0.07446 -0.02178 D64 -2.80218 -0.00011 0.00000 0.08290 0.08267 -2.71951 D65 -1.31341 -0.00011 0.00000 0.11438 0.10979 -1.20362 D66 3.06066 0.00015 0.00000 0.08683 0.08872 -3.13381 D67 0.35472 0.00013 0.00000 0.09631 0.09693 0.45165 D68 0.10873 0.00006 0.00000 -0.05020 -0.05176 0.05697 D69 -3.04648 -0.00016 0.00000 -0.06219 -0.06455 -3.11103 D70 0.12652 0.00048 0.00000 -0.18939 -0.18924 -0.06272 D71 -1.72721 0.00072 0.00000 -0.09204 -0.09285 -1.82006 D72 1.90198 0.00053 0.00000 -0.12772 -0.12941 1.77257 D73 1.90146 -0.00023 0.00000 -0.16442 -0.16346 1.73800 D74 0.04773 0.00001 0.00000 -0.06707 -0.06707 -0.01935 D75 -2.60627 -0.00018 0.00000 -0.10275 -0.10363 -2.70990 D76 -1.71471 0.00000 0.00000 -0.17607 -0.17423 -1.88894 D77 2.71475 0.00024 0.00000 -0.07872 -0.07784 2.63690 D78 0.06075 0.00005 0.00000 -0.11439 -0.11440 -0.05365 D79 -1.94172 -0.00023 0.00000 0.06818 0.07295 -1.86877 D80 1.17022 0.00017 0.00000 0.07200 0.07603 1.24625 D81 0.01753 0.00006 0.00000 0.03704 0.03622 0.05374 D82 3.12947 0.00046 0.00000 0.04086 0.03929 -3.11443 D83 2.71336 0.00009 0.00000 0.06195 0.06238 2.77574 D84 -0.45788 0.00049 0.00000 0.06577 0.06545 -0.39243 D85 -0.08048 -0.00009 0.00000 0.01030 0.01205 -0.06843 D86 3.08746 -0.00044 0.00000 0.00705 0.00944 3.09691 Item Value Threshold Converged? Maximum Force 0.006016 0.000450 NO RMS Force 0.000699 0.000300 NO Maximum Displacement 0.658275 0.001800 NO RMS Displacement 0.129876 0.001200 NO Predicted change in Energy=-2.180288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060068 1.369881 -0.008138 2 6 0 -1.026162 -1.354579 0.009989 3 6 0 -1.951009 -0.739513 -0.757784 4 6 0 -1.990514 0.660382 -0.763598 5 1 0 -0.944551 2.429922 -0.140140 6 1 0 -0.866734 -2.411330 -0.088433 7 1 0 -2.479337 -1.289637 -1.512461 8 1 0 -2.543301 1.151975 -1.542285 9 6 0 -0.597779 0.816356 1.326622 10 1 0 0.361128 1.224917 1.615315 11 1 0 -1.310782 1.162804 2.066502 12 6 0 -0.599337 -0.743403 1.337253 13 1 0 -1.335374 -1.075323 2.062336 14 1 0 0.353141 -1.135791 1.663830 15 6 0 1.764130 1.122900 -0.219315 16 6 0 0.740300 0.710884 -1.208747 17 6 0 0.718281 -0.650783 -1.255107 18 6 0 1.745933 -1.160190 -0.316851 19 8 0 2.300599 -0.047323 0.313699 20 1 0 0.481298 1.375994 -1.996498 21 1 0 0.394458 -1.247197 -2.073699 22 8 0 2.110312 2.204059 0.142406 23 8 0 2.084582 -2.272598 -0.058981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.724731 0.000000 3 C 2.409417 1.350231 0.000000 4 C 1.392780 2.363996 1.400465 0.000000 5 H 1.074456 3.788356 3.382272 2.148024 0.000000 6 H 3.787002 1.073232 2.102059 3.339782 4.842153 7 H 3.369028 2.105657 1.072988 2.145302 4.251347 8 H 2.145011 3.315732 2.131661 1.074054 2.480960 9 C 1.517131 2.574877 2.932015 2.516557 2.207994 10 H 2.162502 3.339977 3.851826 3.392366 2.497690 11 H 2.099969 3.263046 3.464866 2.953630 2.570794 12 C 2.547218 1.522283 2.493234 2.884365 3.517365 13 H 3.215848 2.094212 2.906003 3.380501 4.158171 14 H 3.327316 2.164610 3.366060 3.822481 4.201502 15 C 2.842832 3.738477 4.190560 3.821978 3.008576 16 C 2.262094 2.978564 3.090335 2.767319 2.633579 17 C 2.966571 2.266909 2.716674 3.049312 3.674086 18 C 3.790806 2.798056 3.746835 4.180323 4.489859 19 O 3.661438 3.587268 4.438848 4.480520 4.107762 20 H 2.515835 3.708699 3.453390 2.853419 2.567076 21 H 3.637484 2.524172 2.736894 3.323148 4.364952 22 O 3.281742 4.745409 5.096008 4.474433 3.076205 23 O 4.812387 3.244109 4.373177 5.070036 5.594277 6 7 8 9 10 6 H 0.000000 7 H 2.426219 0.000000 8 H 4.197821 2.442631 0.000000 9 C 3.534498 4.004480 3.482575 0.000000 10 H 4.199130 4.916727 4.290859 1.081558 0.000000 11 H 4.197065 4.493213 3.813472 1.084353 1.732833 12 C 2.210444 3.457404 3.957676 1.559796 2.207736 13 H 2.574946 3.759489 4.406046 2.159577 2.892931 14 H 2.487071 4.258571 4.889011 2.197461 2.361220 15 C 4.407874 5.049711 4.506114 2.839455 2.311859 16 C 3.685903 3.802683 3.329842 2.868741 2.895398 17 C 2.640630 3.270953 3.737690 3.248051 3.447482 18 C 2.905780 4.393080 5.024473 3.478609 3.367445 19 O 3.972686 5.265548 5.324130 3.189443 2.659765 20 H 4.449912 4.013134 3.066708 3.538465 3.616969 21 H 2.624326 2.928394 3.829994 4.099386 4.440865 22 O 5.497082 6.000782 5.059762 3.265248 2.487534 23 O 2.954722 4.889599 5.945183 4.319328 4.243369 11 12 13 14 15 11 H 0.000000 12 C 2.161385 0.000000 13 H 2.238266 1.085203 0.000000 14 H 2.866064 1.080664 1.735957 0.000000 15 C 3.831662 3.389980 4.432272 3.261718 0.000000 16 C 3.890813 3.223615 4.266022 3.436830 1.482215 17 C 4.294099 2.909472 3.924686 2.981401 2.304911 18 C 4.518869 2.900011 3.893865 2.421479 2.285244 19 O 4.192708 3.153065 4.163510 2.607721 1.393314 20 H 4.445782 4.095548 5.077735 4.441113 2.206376 21 H 5.084999 3.588318 4.486495 3.739417 3.306373 22 O 4.060818 4.178205 5.129643 4.069027 1.191465 23 O 5.277136 3.389887 4.198756 2.694123 3.414353 16 17 18 19 20 16 C 0.000000 17 C 1.362634 0.000000 18 C 2.303843 1.481853 0.000000 19 O 2.308084 2.308472 1.394173 0.000000 20 H 1.063017 2.171093 3.294350 3.266909 0.000000 21 H 2.168371 1.063327 2.218236 3.282185 2.625763 22 O 2.435594 3.470002 3.414947 2.265894 2.813235 23 O 3.468461 2.434703 1.191064 2.266584 4.431333 21 22 23 21 H 0.000000 22 O 4.445948 0.000000 23 O 2.822597 4.481259 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 1.400062 -1.362061 0.031786 2 6 0 1.331429 1.356578 0.200465 3 6 0 2.281181 0.795845 -0.578429 4 6 0 2.338441 -0.601005 -0.661089 5 1 0 1.300941 -2.414315 -0.161580 6 1 0 1.160982 2.415305 0.157205 7 1 0 2.819569 1.393192 -1.288794 8 1 0 2.914950 -1.042065 -1.452730 9 6 0 0.900588 -0.889196 1.384048 10 1 0 -0.059415 -1.324061 1.627060 11 1 0 1.600882 -1.268330 2.120028 12 6 0 0.882253 0.667454 1.481360 13 1 0 1.597363 0.966673 2.240802 14 1 0 -0.082276 1.030194 1.806841 15 6 0 -1.421489 -1.135635 -0.231418 16 6 0 -0.380686 -0.657458 -1.172182 17 6 0 -0.374775 0.704835 -1.142284 18 6 0 -1.429843 1.149398 -0.201496 19 8 0 -1.984646 -0.003144 0.353084 20 1 0 -0.095471 -1.274570 -1.989391 21 1 0 -0.039952 1.349653 -1.918665 22 8 0 -1.762162 -2.239152 0.061465 23 8 0 -1.788259 2.241770 0.109783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2046169 0.9125981 0.6923536 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 826.3204102366 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996905 -0.059847 0.008905 -0.050189 Ang= -9.02 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) = -605.601527010 A.U. after 15 cycles NFock= 15 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 -0.014038991 -0.010131909 -0.010543616 2 6 0.011892839 -0.010411074 0.011996336 3 6 -0.008759422 0.012226704 -0.005979145 4 6 0.014313447 0.012269844 0.005977036 5 1 -0.001740266 -0.000544408 -0.000996944 6 1 0.001346042 -0.000693994 0.000391426 7 1 -0.000880471 0.000830658 -0.000006157 8 1 0.000063797 0.002079370 0.002127168 9 6 -0.001569880 -0.001779180 -0.000211475 10 1 -0.003893415 -0.000728531 0.000300116 11 1 -0.000223122 0.000335641 0.000020763 12 6 0.000161407 -0.000897638 0.001371838 13 1 0.000803266 -0.000620858 -0.000028039 14 1 -0.001693964 -0.000159101 -0.000175980 15 6 0.001438449 0.000972671 -0.001925434 16 6 0.000013258 0.007424772 -0.001212677 17 6 0.003257296 -0.006868076 -0.000758292 18 6 -0.000277902 -0.002554414 -0.001581103 19 8 -0.001048894 -0.000006774 0.001622629 20 1 -0.002381997 0.000668916 0.000275812 21 1 0.000548575 -0.001014970 0.000846594 22 8 0.001491090 -0.000244866 -0.001288599 23 8 0.001178856 -0.000152783 -0.000222258 ------------------------------------------------------------------- Cartesian Forces: Max 0.014313447 RMS 0.004892040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021300633 RMS 0.002735839 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 17 18 19 22 25 26 32 33 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06832 -0.00827 0.00138 0.01057 0.01515 Eigenvalues --- 0.01649 0.01736 0.01787 0.02315 0.02531 Eigenvalues --- 0.02647 0.02858 0.03310 0.03588 0.04418 Eigenvalues --- 0.04707 0.05105 0.05288 0.05497 0.06359 Eigenvalues --- 0.06996 0.07268 0.07421 0.07662 0.08330 Eigenvalues --- 0.08837 0.09193 0.09812 0.10368 0.11012 Eigenvalues --- 0.11497 0.12978 0.13085 0.14370 0.15355 Eigenvalues --- 0.15824 0.20319 0.22041 0.23370 0.24993 Eigenvalues --- 0.25888 0.25993 0.28031 0.29497 0.30305 Eigenvalues --- 0.31294 0.33158 0.34888 0.35680 0.35826 Eigenvalues --- 0.35850 0.35885 0.35921 0.36008 0.36057 Eigenvalues --- 0.36449 0.37081 0.37110 0.48195 0.58234 Eigenvalues --- 0.58480 1.10352 1.111861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R20 R1 1 0.56840 0.56104 0.17694 -0.16601 -0.16059 D67 R5 D75 D77 D3 1 -0.14221 -0.13190 -0.13101 0.12168 0.11306 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01979 -0.16059 0.00217 -0.06832 2 R2 0.00064 -0.00086 -0.00200 -0.00827 3 R3 0.00143 0.01117 0.00021 0.00138 4 R4 -0.42761 0.56104 -0.00129 0.01057 5 R5 0.02282 -0.13190 0.00200 0.01515 6 R6 0.00079 0.00035 -0.00052 0.01649 7 R7 0.00185 0.00147 -0.00204 0.01736 8 R8 -0.43221 0.56840 0.00046 0.01787 9 R9 -0.21809 0.17694 -0.00036 0.02315 10 R10 -0.00021 0.00165 0.00119 0.02531 11 R11 -0.00034 0.00309 -0.00033 0.02647 12 R12 0.00020 -0.00319 -0.00118 0.02858 13 R13 -0.00036 0.00048 -0.00087 0.03310 14 R14 -0.24838 -0.01421 0.00058 0.03588 15 R15 -0.00046 0.00070 -0.00055 0.04418 16 R16 0.00031 -0.00116 -0.00045 0.04707 17 R17 0.00184 0.01069 0.00116 0.05105 18 R18 0.06523 -0.00791 -0.00156 0.05288 19 R19 -0.00025 -0.00972 -0.00011 0.05497 20 R20 0.00899 -0.16601 0.00010 0.06359 21 R21 0.00217 -0.00274 0.00008 0.06996 22 R22 0.00025 0.00945 0.00064 0.07268 23 R23 0.00213 -0.00468 -0.00075 0.07421 24 R24 0.06403 -0.00689 0.00154 0.07662 25 R25 -0.00020 -0.01032 0.00016 0.08330 26 A1 0.05480 -0.00039 0.00079 0.08837 27 A2 -0.13962 0.03335 -0.00042 0.09193 28 A3 -0.00602 -0.03469 -0.00314 0.09812 29 A4 0.05577 0.00818 0.00119 0.10368 30 A5 0.04695 -0.01698 0.00077 0.11012 31 A6 0.03162 -0.05213 0.00045 0.11497 32 A7 0.05693 0.00622 0.00193 0.12978 33 A8 -0.13998 0.02830 0.00341 0.13085 34 A9 -0.00041 -0.04361 -0.00386 0.14370 35 A10 0.05386 0.00669 0.00038 0.15355 36 A11 0.04479 -0.01515 -0.00134 0.15824 37 A12 0.02779 -0.04369 -0.00638 0.20319 38 A13 0.04722 0.01145 0.00543 0.22041 39 A14 -0.00758 0.01107 -0.00325 0.23370 40 A15 -0.03944 -0.02279 -0.00007 0.24993 41 A16 0.04894 0.00777 0.00015 0.25888 42 A17 -0.00848 0.01036 0.00390 0.25993 43 A18 -0.03926 -0.01645 0.00134 0.28031 44 A19 -0.00378 0.01533 -0.00082 0.29497 45 A20 0.00086 -0.01151 -0.00201 0.30305 46 A21 0.05082 0.01956 0.00828 0.31294 47 A22 0.00057 -0.01210 -0.02126 0.33158 48 A23 -0.04207 0.00272 0.01407 0.34888 49 A24 -0.00698 -0.01783 0.00109 0.35680 50 A25 0.05015 0.01361 -0.00023 0.35826 51 A26 0.00000 -0.01111 0.00105 0.35850 52 A27 -0.00216 0.01391 0.00016 0.35885 53 A28 -0.00557 -0.01129 0.00286 0.35921 54 A29 -0.04320 0.00325 -0.00194 0.36008 55 A30 0.00017 -0.01191 -0.00328 0.36057 56 A31 -0.06165 0.00803 -0.01522 0.36449 57 A32 0.00485 0.01533 -0.00014 0.37081 58 A33 0.05418 -0.02216 -0.00506 0.37110 59 A34 0.02917 -0.03420 0.00051 0.48195 60 A35 0.03400 -0.01200 0.00402 0.58234 61 A36 0.02680 -0.07585 0.00112 0.58480 62 A37 0.03012 0.01569 0.00048 1.10352 63 A38 -0.12805 0.00453 0.00057 1.11186 64 A39 0.04707 0.03951 0.000001000.00000 65 A40 0.03236 -0.01180 0.000001000.00000 66 A41 0.02794 -0.03413 0.000001000.00000 67 A42 0.02923 -0.07279 0.000001000.00000 68 A43 0.03327 0.01467 0.000001000.00000 69 A44 0.04610 0.04137 0.000001000.00000 70 A45 -0.12815 -0.00187 0.000001000.00000 71 A46 -0.06374 0.00904 0.000001000.00000 72 A47 0.00608 0.01367 0.000001000.00000 73 A48 0.05536 -0.02279 0.000001000.00000 74 A49 0.04796 -0.04413 0.000001000.00000 75 D1 0.01128 -0.00359 0.000001000.00000 76 D2 0.01321 -0.00721 0.000001000.00000 77 D3 -0.05728 0.11306 0.000001000.00000 78 D4 -0.05535 0.10944 0.000001000.00000 79 D5 -0.05302 0.03826 0.000001000.00000 80 D6 -0.05109 0.03464 0.000001000.00000 81 D7 0.03136 -0.07251 0.000001000.00000 82 D8 0.03058 -0.08570 0.000001000.00000 83 D9 0.05050 -0.10355 0.000001000.00000 84 D10 -0.03153 0.03650 0.000001000.00000 85 D11 -0.03230 0.02332 0.000001000.00000 86 D12 -0.01239 0.00547 0.000001000.00000 87 D13 0.05073 -0.00801 0.000001000.00000 88 D14 0.04995 -0.02120 0.000001000.00000 89 D15 0.06987 -0.03905 0.000001000.00000 90 D16 0.00352 -0.00388 0.000001000.00000 91 D17 0.05527 -0.00288 0.000001000.00000 92 D18 0.12658 0.00526 0.000001000.00000 93 D19 -0.06085 0.00760 0.000001000.00000 94 D20 -0.00909 0.00859 0.000001000.00000 95 D21 0.06221 0.01673 0.000001000.00000 96 D22 -0.13478 0.01395 0.000001000.00000 97 D23 -0.08303 0.01495 0.000001000.00000 98 D24 -0.01172 0.02309 0.000001000.00000 99 D25 -0.01038 0.01013 0.000001000.00000 100 D26 -0.01502 0.00563 0.000001000.00000 101 D27 0.05744 -0.10512 0.000001000.00000 102 D28 0.05280 -0.10962 0.000001000.00000 103 D29 0.05242 -0.03259 0.000001000.00000 104 D30 0.04778 -0.03709 0.000001000.00000 105 D31 -0.04862 0.09632 0.000001000.00000 106 D32 -0.02789 0.08293 0.000001000.00000 107 D33 -0.02875 0.06945 0.000001000.00000 108 D34 0.01333 -0.01395 0.000001000.00000 109 D35 0.03406 -0.02734 0.000001000.00000 110 D36 0.03320 -0.04082 0.000001000.00000 111 D37 -0.06672 0.02467 0.000001000.00000 112 D38 -0.04599 0.01128 0.000001000.00000 113 D39 -0.04685 -0.00220 0.000001000.00000 114 D40 -0.06640 0.01638 0.000001000.00000 115 D41 -0.01416 0.01716 0.000001000.00000 116 D42 -0.13819 0.00580 0.000001000.00000 117 D43 -0.00084 0.01127 0.000001000.00000 118 D44 0.05139 0.01204 0.000001000.00000 119 D45 -0.07264 0.00068 0.000001000.00000 120 D46 0.07245 0.00420 0.000001000.00000 121 D47 0.12469 0.00498 0.000001000.00000 122 D48 0.00066 -0.00638 0.000001000.00000 123 D49 -0.00249 -0.00015 0.000001000.00000 124 D50 0.00048 0.00786 0.000001000.00000 125 D51 -0.00244 -0.00059 0.000001000.00000 126 D52 0.00052 0.00743 0.000001000.00000 127 D53 -0.00239 0.01034 0.000001000.00000 128 D54 -0.02806 0.02343 0.000001000.00000 129 D55 -0.00058 0.04284 0.000001000.00000 130 D56 -0.00446 -0.02785 0.000001000.00000 131 D57 -0.03013 -0.01476 0.000001000.00000 132 D58 -0.00264 0.00465 0.000001000.00000 133 D59 0.02354 -0.00346 0.000001000.00000 134 D60 -0.00214 0.00963 0.000001000.00000 135 D61 0.02535 0.02904 0.000001000.00000 136 D62 -0.06256 0.01192 0.000001000.00000 137 D63 -0.11821 0.03449 0.000001000.00000 138 D64 -0.03571 -0.09475 0.000001000.00000 139 D65 0.03995 -0.03555 0.000001000.00000 140 D66 -0.01570 -0.01298 0.000001000.00000 141 D67 0.06680 -0.14221 0.000001000.00000 142 D68 0.19554 -0.05081 0.000001000.00000 143 D69 0.10319 -0.00769 0.000001000.00000 144 D70 -0.00056 -0.00759 0.000001000.00000 145 D71 -0.05744 0.02962 0.000001000.00000 146 D72 0.09063 -0.09385 0.000001000.00000 147 D73 0.05806 -0.04475 0.000001000.00000 148 D74 0.00119 -0.00753 0.000001000.00000 149 D75 0.14925 -0.13101 0.000001000.00000 150 D76 -0.08974 0.08446 0.000001000.00000 151 D77 -0.14662 0.12168 0.000001000.00000 152 D78 0.00145 -0.00180 0.000001000.00000 153 D79 0.06272 0.00098 0.000001000.00000 154 D80 -0.03800 -0.00294 0.000001000.00000 155 D81 0.11446 -0.02154 0.000001000.00000 156 D82 0.01374 -0.02547 0.000001000.00000 157 D83 0.02670 0.10622 0.000001000.00000 158 D84 -0.07402 0.10229 0.000001000.00000 159 D85 -0.19406 0.04688 0.000001000.00000 160 D86 -0.10334 0.04976 0.000001000.00000 RFO step: Lambda0=6.878875473D-05 Lambda=-9.10272059D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06719579 RMS(Int)= 0.00239948 Iteration 2 RMS(Cart)= 0.00262237 RMS(Int)= 0.00096064 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00096063 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63197 -0.02130 0.00000 -0.09356 -0.09319 2.53878 R2 2.03043 -0.00060 0.00000 -0.00267 -0.00267 2.02776 R3 2.86696 0.00271 0.00000 0.01317 0.01335 2.88031 R4 4.27474 0.00415 0.00000 0.03238 0.03219 4.30693 R5 2.55157 0.01600 0.00000 0.10585 0.10568 2.65725 R6 2.02811 0.00085 0.00000 0.00294 0.00294 2.03106 R7 2.87670 -0.00273 0.00000 -0.00791 -0.00758 2.86912 R8 4.28384 0.00145 0.00000 0.00970 0.00941 4.29324 R9 2.64650 0.00000 0.00000 -0.02848 -0.02828 2.61821 R10 2.02765 0.00001 0.00000 -0.00138 -0.00138 2.02627 R11 2.02967 -0.00062 0.00000 -0.00328 -0.00328 2.02638 R12 2.04385 -0.00365 0.00000 -0.01549 -0.01549 2.02836 R13 2.04913 0.00027 0.00000 0.00042 0.00042 2.04955 R14 2.94759 0.00075 0.00000 0.00692 0.00752 2.95510 R15 2.05074 -0.00037 0.00000 -0.00125 -0.00125 2.04949 R16 2.04216 -0.00149 0.00000 -0.00325 -0.00325 2.03891 R17 2.80098 0.00034 0.00000 0.00368 0.00393 2.80491 R18 2.63298 0.00143 0.00000 0.00083 0.00028 2.63326 R19 2.25154 -0.00018 0.00000 0.00007 0.00007 2.25161 R20 2.57501 0.00813 0.00000 0.04186 0.04175 2.61676 R21 2.00881 0.00079 0.00000 0.00600 0.00600 2.01481 R22 2.80030 -0.00030 0.00000 -0.00225 -0.00206 2.79823 R23 2.00940 -0.00025 0.00000 0.00025 0.00025 2.00965 R24 2.63461 0.00088 0.00000 0.00024 -0.00039 2.63422 R25 2.25078 0.00043 0.00000 0.00040 0.00040 2.25118 A1 2.10338 -0.00265 0.00000 -0.05062 -0.05155 2.05183 A2 2.08853 0.00094 0.00000 0.01844 0.01888 2.10741 A3 1.66634 0.00002 0.00000 0.01431 0.01477 1.68111 A4 2.02115 0.00106 0.00000 0.02212 0.02265 2.04380 A5 1.70787 -0.00024 0.00000 0.04040 0.04173 1.74959 A6 1.68922 0.00192 0.00000 -0.02972 -0.03114 1.65808 A7 2.09224 0.00367 0.00000 0.04461 0.04420 2.13644 A8 2.10011 -0.00400 0.00000 -0.04312 -0.04246 2.05765 A9 1.63918 -0.00436 0.00000 -0.05084 -0.04965 1.58953 A10 2.01931 0.00021 0.00000 -0.00748 -0.00778 2.01153 A11 1.71147 -0.00130 0.00000 0.00244 0.00367 1.71513 A12 1.71749 0.00612 0.00000 0.06558 0.06425 1.78174 A13 2.06806 -0.00023 0.00000 0.00662 0.00628 2.07434 A14 2.09862 0.00116 0.00000 0.01405 0.01274 2.11136 A15 2.08942 -0.00092 0.00000 -0.00183 -0.00352 2.08589 A16 2.08072 0.00219 0.00000 0.01460 0.01336 2.09408 A17 2.09893 -0.00326 0.00000 -0.01625 -0.01972 2.07920 A18 2.06581 0.00153 0.00000 0.03525 0.03237 2.09817 A19 1.94676 -0.00031 0.00000 -0.00965 -0.00942 1.93734 A20 1.85811 -0.00177 0.00000 0.01139 0.01121 1.86931 A21 1.95038 0.00346 0.00000 0.00971 0.00863 1.95901 A22 1.85475 0.00012 0.00000 -0.02007 -0.02000 1.83475 A23 1.95715 -0.00194 0.00000 -0.01669 -0.01670 1.94045 A24 1.89039 0.00027 0.00000 0.02671 0.02702 1.91742 A25 1.97775 -0.00325 0.00000 -0.00546 -0.00626 1.97149 A26 1.84376 0.00114 0.00000 -0.01832 -0.01813 1.82564 A27 1.94425 0.00047 0.00000 0.00356 0.00393 1.94818 A28 1.88713 0.00052 0.00000 0.01350 0.01382 1.90095 A29 1.94364 0.00209 0.00000 0.00620 0.00623 1.94987 A30 1.85962 -0.00090 0.00000 -0.00008 -0.00028 1.85934 A31 1.86279 0.00069 0.00000 0.00923 0.00905 1.87184 A32 2.28577 -0.00003 0.00000 -0.00646 -0.00683 2.27893 A33 2.13426 -0.00065 0.00000 -0.00398 -0.00447 2.12979 A34 1.68553 0.00459 0.00000 0.08129 0.08242 1.76795 A35 1.87162 -0.00053 0.00000 -0.00659 -0.00903 1.86259 A36 1.58792 -0.00239 0.00000 0.02887 0.03095 1.61887 A37 1.88772 -0.00248 0.00000 -0.02269 -0.02320 1.86452 A38 2.08180 0.00008 0.00000 -0.02848 -0.03211 2.04969 A39 2.20942 0.00190 0.00000 0.00265 0.00146 2.21088 A40 1.87936 -0.00166 0.00000 -0.00709 -0.01024 1.86912 A41 1.64444 0.00091 0.00000 -0.06577 -0.06420 1.58025 A42 1.59194 0.00062 0.00000 0.04401 0.04550 1.63743 A43 1.88680 0.00109 0.00000 0.01171 0.01128 1.89808 A44 2.20385 0.00010 0.00000 -0.01494 -0.01466 2.18919 A45 2.10112 -0.00119 0.00000 0.01268 0.01277 2.11389 A46 1.86279 -0.00099 0.00000 -0.00806 -0.00800 1.85479 A47 2.28540 0.00116 0.00000 0.00536 0.00524 2.29064 A48 2.13469 -0.00015 0.00000 0.00318 0.00305 2.13774 A49 1.92220 0.00168 0.00000 0.00738 0.00684 1.92905 D1 2.93439 0.00142 0.00000 0.04468 0.04332 2.97771 D2 0.08914 -0.00057 0.00000 -0.08995 -0.08944 -0.00030 D3 -0.61709 -0.00015 0.00000 0.02185 0.02181 -0.59528 D4 2.82084 -0.00214 0.00000 -0.11277 -0.11095 2.70989 D5 1.14606 0.00230 0.00000 -0.00049 -0.00180 1.14426 D6 -1.69919 0.00031 0.00000 -0.13512 -0.13457 -1.83376 D7 2.75234 0.00249 0.00000 -0.06784 -0.06806 2.68428 D8 -1.51478 0.00145 0.00000 -0.09015 -0.09030 -1.60508 D9 0.54598 0.00259 0.00000 -0.04563 -0.04524 0.50075 D10 -0.78050 0.00014 0.00000 -0.10623 -0.10631 -0.88681 D11 1.23557 -0.00090 0.00000 -0.12855 -0.12855 1.10702 D12 -2.98685 0.00024 0.00000 -0.08402 -0.08349 -3.07034 D13 1.00225 0.00110 0.00000 -0.07091 -0.07040 0.93185 D14 3.01832 0.00006 0.00000 -0.09322 -0.09265 2.92567 D15 -1.20410 0.00120 0.00000 -0.04870 -0.04759 -1.25169 D16 -2.87596 -0.00233 0.00000 0.07640 0.07656 -2.79940 D17 -0.93238 -0.00339 0.00000 0.08113 0.08092 -0.85145 D18 1.31936 -0.00246 0.00000 0.09412 0.09292 1.41227 D19 1.28002 0.00044 0.00000 0.11727 0.11734 1.39736 D20 -3.05958 -0.00061 0.00000 0.12200 0.12170 -2.93788 D21 -0.80785 0.00031 0.00000 0.13500 0.13369 -0.67415 D22 -0.76755 -0.00102 0.00000 0.09264 0.09285 -0.67469 D23 1.17604 -0.00207 0.00000 0.09737 0.09722 1.27325 D24 -2.85542 -0.00115 0.00000 0.11037 0.10921 -2.74621 D25 -2.96648 0.00118 0.00000 -0.00234 -0.00192 -2.96840 D26 -0.07349 0.00109 0.00000 0.08222 0.08284 0.00935 D27 0.58930 0.00146 0.00000 0.01583 0.01667 0.60597 D28 -2.80089 0.00137 0.00000 0.10039 0.10143 -2.69946 D29 -1.19287 -0.00227 0.00000 -0.02163 -0.02141 -1.21428 D30 1.70012 -0.00236 0.00000 0.06293 0.06335 1.76347 D31 -0.59019 0.00186 0.00000 -0.03491 -0.03463 -0.62482 D32 1.47266 0.00144 0.00000 -0.03315 -0.03265 1.44001 D33 -2.79815 0.00126 0.00000 -0.04184 -0.04126 -2.83941 D34 2.94906 0.00128 0.00000 -0.02983 -0.03005 2.91901 D35 -1.27127 0.00087 0.00000 -0.02807 -0.02807 -1.29934 D36 0.74110 0.00068 0.00000 -0.03677 -0.03668 0.70442 D37 1.14784 -0.00053 0.00000 -0.06533 -0.06643 1.08142 D38 -3.07249 -0.00094 0.00000 -0.06357 -0.06445 -3.13694 D39 -1.06012 -0.00113 0.00000 -0.07227 -0.07305 -1.13317 D40 1.08295 -0.00308 0.00000 0.07491 0.07442 1.15737 D41 3.01194 -0.00192 0.00000 0.06181 0.06234 3.07428 D42 -1.16659 -0.00298 0.00000 0.07439 0.07369 -1.09290 D43 -3.08962 -0.00044 0.00000 0.11048 0.11029 -2.97933 D44 -1.16063 0.00073 0.00000 0.09739 0.09821 -1.06242 D45 0.94403 -0.00034 0.00000 0.10997 0.10955 1.05358 D46 -1.03673 0.00091 0.00000 0.11886 0.11974 -0.91699 D47 0.89226 0.00208 0.00000 0.10576 0.10767 0.99992 D48 2.99692 0.00101 0.00000 0.11834 0.11901 3.11592 D49 0.02707 -0.00079 0.00000 -0.00791 -0.00850 0.01858 D50 2.87794 0.00035 0.00000 0.11548 0.11685 2.99480 D51 -2.86726 -0.00100 0.00000 -0.09432 -0.09435 -2.96161 D52 -0.01639 0.00013 0.00000 0.02907 0.03100 0.01461 D53 0.02485 0.00057 0.00000 0.07165 0.07127 0.09613 D54 -2.01268 0.00071 0.00000 0.08872 0.08844 -1.92424 D55 2.23313 0.00031 0.00000 0.07718 0.07668 2.30982 D56 -2.17582 -0.00024 0.00000 0.09003 0.09012 -2.08570 D57 2.06983 -0.00009 0.00000 0.10711 0.10729 2.17712 D58 0.03246 -0.00049 0.00000 0.09557 0.09553 0.12799 D59 2.06621 0.00056 0.00000 0.10757 0.10772 2.17393 D60 0.02868 0.00071 0.00000 0.12464 0.12488 0.15356 D61 -2.00869 0.00031 0.00000 0.11311 0.11313 -1.89556 D62 1.90840 -0.00043 0.00000 -0.03494 -0.03691 1.87149 D63 -0.02178 -0.00105 0.00000 -0.05422 -0.05320 -0.07498 D64 -2.71951 -0.00054 0.00000 0.04038 0.03823 -2.68129 D65 -1.20362 -0.00058 0.00000 0.01317 0.01187 -1.19175 D66 -3.13381 -0.00121 0.00000 -0.00612 -0.00442 -3.13822 D67 0.45165 -0.00070 0.00000 0.08849 0.08701 0.53865 D68 0.05697 0.00081 0.00000 0.05394 0.05350 0.11046 D69 -3.11103 0.00096 0.00000 0.01090 0.00972 -3.10131 D70 -0.06272 -0.00226 0.00000 -0.11786 -0.11740 -0.18012 D71 -1.82006 -0.00304 0.00000 -0.04589 -0.04594 -1.86600 D72 1.77257 -0.00277 0.00000 -0.07243 -0.07270 1.69986 D73 1.73800 0.00171 0.00000 -0.03815 -0.03787 1.70013 D74 -0.01935 0.00093 0.00000 0.03382 0.03359 0.01424 D75 -2.70990 0.00120 0.00000 0.00729 0.00682 -2.70308 D76 -1.88894 0.00043 0.00000 -0.15254 -0.15228 -2.04122 D77 2.63690 -0.00036 0.00000 -0.08057 -0.08082 2.55608 D78 -0.05365 -0.00008 0.00000 -0.10711 -0.10758 -0.16124 D79 -1.86877 0.00071 0.00000 0.02804 0.03007 -1.83870 D80 1.24625 0.00114 0.00000 0.04927 0.05121 1.29746 D81 0.05374 -0.00051 0.00000 -0.00191 -0.00264 0.05110 D82 -3.11443 -0.00008 0.00000 0.01932 0.01850 -3.09592 D83 2.77574 -0.00042 0.00000 0.01432 0.01437 2.79010 D84 -0.39243 0.00001 0.00000 0.03555 0.03551 -0.35692 D85 -0.06843 -0.00022 0.00000 -0.03342 -0.03234 -0.10077 D86 3.09691 -0.00063 0.00000 -0.05246 -0.05125 3.04566 Item Value Threshold Converged? Maximum Force 0.021301 0.000450 NO RMS Force 0.002736 0.000300 NO Maximum Displacement 0.300375 0.001800 NO RMS Displacement 0.067084 0.001200 NO Predicted change in Energy=-6.130151D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.121443 1.357393 -0.042792 2 6 0 -0.951495 -1.372150 0.047468 3 6 0 -1.914411 -0.748275 -0.765454 4 6 0 -1.981591 0.635515 -0.780317 5 1 0 -1.103503 2.418949 -0.198348 6 1 0 -0.742510 -2.424775 -0.011494 7 1 0 -2.486220 -1.312532 -1.475656 8 1 0 -2.611326 1.137669 -1.488227 9 6 0 -0.631055 0.844916 1.306301 10 1 0 0.330284 1.256697 1.547894 11 1 0 -1.304557 1.237186 2.060503 12 6 0 -0.609713 -0.717249 1.373907 13 1 0 -1.387862 -1.050502 2.051891 14 1 0 0.322759 -1.086998 1.771274 15 6 0 1.814588 1.073838 -0.191575 16 6 0 0.757014 0.749121 -1.181134 17 6 0 0.724544 -0.630531 -1.295054 18 6 0 1.733609 -1.207782 -0.377873 19 8 0 2.295172 -0.133786 0.310838 20 1 0 0.577370 1.456650 -1.958237 21 1 0 0.380057 -1.171140 -2.143590 22 8 0 2.191830 2.125412 0.222619 23 8 0 2.067673 -2.335218 -0.187028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.736318 0.000000 3 C 2.363235 1.406155 0.000000 4 C 1.343467 2.403548 1.385500 0.000000 5 H 1.073042 3.802100 3.318206 2.071319 0.000000 6 H 3.801232 1.074788 2.180014 3.389954 4.860750 7 H 3.323283 2.163063 1.072258 2.129092 4.179398 8 H 2.087417 3.378253 2.136557 1.072316 2.361990 9 C 1.524194 2.569578 2.911603 2.494347 2.228172 10 H 2.155907 3.287108 3.796071 3.339341 2.540853 11 H 2.114671 3.314453 3.507138 2.981717 2.557224 12 C 2.563795 1.518273 2.506006 2.890103 3.542816 13 H 3.202598 2.076436 2.882019 3.349114 4.145060 14 H 3.369214 2.162532 3.399214 3.845477 4.266766 15 C 2.953442 3.700165 4.189854 3.866487 3.213195 16 C 2.279127 2.988019 3.090550 2.770112 2.686209 17 C 2.987920 2.271887 2.694146 3.031665 3.720732 18 C 3.852756 2.723549 3.697218 4.166823 4.608103 19 O 3.744587 3.484790 4.388234 4.480306 4.280971 20 H 2.562176 3.789775 3.534601 2.934287 2.616976 21 H 3.614047 2.571804 2.709734 3.271070 4.344382 22 O 3.411463 4.705754 5.108384 4.543470 3.335056 23 O 4.881254 3.177713 4.325501 5.057052 5.714769 6 7 8 9 10 6 H 0.000000 7 H 2.534045 0.000000 8 H 4.285350 2.453425 0.000000 9 C 3.527023 3.979385 3.437523 0.000000 10 H 4.139543 4.865746 4.229098 1.073361 0.000000 11 H 4.244882 4.516836 3.782993 1.084574 1.713433 12 C 2.202866 3.463474 3.954616 1.563773 2.193246 13 H 2.561770 3.703868 4.337902 2.172848 2.920480 14 H 2.470366 4.299277 4.917555 2.204145 2.354328 15 C 4.337220 5.083363 4.612385 2.877015 2.293982 16 C 3.700033 3.854312 3.404555 2.850131 2.808438 17 C 2.649355 3.287362 3.780460 3.283541 3.435029 18 C 2.783248 4.361543 5.060878 3.555511 3.428055 19 O 3.818382 5.238579 5.378378 3.242162 2.706388 20 H 4.538431 4.157744 3.238895 3.534363 3.520510 21 H 2.716172 2.946468 3.835163 4.121721 4.418589 22 O 5.419351 6.048781 5.193548 3.283706 2.444663 23 O 2.817083 4.841941 5.970518 4.430171 4.350900 11 12 13 14 15 11 H 0.000000 12 C 2.184957 0.000000 13 H 2.289220 1.084544 0.000000 14 H 2.851954 1.078944 1.733869 0.000000 15 C 3.850664 3.396463 4.449904 3.278345 0.000000 16 C 3.872531 3.247524 4.276866 3.503801 1.484294 17 C 4.343429 2.985149 3.980034 3.126045 2.304503 18 C 4.599348 2.966566 3.958797 2.573698 2.290645 19 O 4.230715 3.147841 4.175688 2.632850 1.393462 20 H 4.442982 4.151889 5.121433 4.521529 2.190513 21 H 5.129558 3.682180 4.554356 3.916188 3.302752 22 O 4.048641 4.153893 5.123169 4.026331 1.191502 23 O 5.402351 3.496103 4.313232 2.904776 3.418440 16 17 18 19 20 16 C 0.000000 17 C 1.384727 0.000000 18 C 2.329900 1.480760 0.000000 19 O 2.317635 2.300547 1.393967 0.000000 20 H 1.066189 2.194948 3.306605 3.260219 0.000000 21 H 2.180785 1.063459 2.225130 3.281461 2.641699 22 O 2.433803 3.471524 3.417710 2.263280 2.794612 23 O 3.495599 2.436734 1.191273 2.268464 4.442572 21 22 23 21 H 0.000000 22 O 4.443954 0.000000 23 O 2.833948 4.481121 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 1.534893 -1.292504 -0.063348 2 6 0 1.200161 1.400916 0.284324 3 6 0 2.205912 0.915999 -0.570422 4 6 0 2.356398 -0.453567 -0.716201 5 1 0 1.582241 -2.333408 -0.319664 6 1 0 0.928707 2.440141 0.323000 7 1 0 2.748863 1.578658 -1.215266 8 1 0 3.021345 -0.847313 -1.459620 9 6 0 1.002844 -0.941852 1.321257 10 1 0 0.065975 -1.431016 1.508602 11 1 0 1.692162 -1.364262 2.044245 12 6 0 0.886914 0.602594 1.537204 13 1 0 1.637671 0.914583 2.255021 14 1 0 -0.069542 0.876719 1.954538 15 6 0 -1.411480 -1.169957 -0.226715 16 6 0 -0.366817 -0.689774 -1.165454 17 6 0 -0.416470 0.693938 -1.146815 18 6 0 -1.466384 1.119788 -0.193408 19 8 0 -1.968236 -0.046690 0.381585 20 1 0 -0.138162 -1.307535 -2.003814 21 1 0 -0.097794 1.332955 -1.934881 22 8 0 -1.728319 -2.276897 0.079836 23 8 0 -1.869356 2.201961 0.099242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1985605 0.9032534 0.6879123 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 823.9588957201 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999724 -0.012695 -0.005194 -0.019097 Ang= -2.69 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) = -605.597332821 A.U. after 15 cycles NFock= 15 Conv=0.56D-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 0.021941931 0.015493811 0.016675558 2 6 -0.016734761 0.017858141 -0.021821383 3 6 0.012840420 -0.022869479 0.019229115 4 6 -0.020783800 -0.010004552 -0.011457886 5 1 0.003982538 0.001655873 0.003909598 6 1 -0.003734721 0.000818091 -0.003609343 7 1 0.003378329 -0.002001107 -0.001699457 8 1 0.001235240 -0.002357596 -0.004073612 9 6 0.000604942 -0.000814831 -0.000982780 10 1 0.001321855 0.002178785 0.001317955 11 1 -0.003030028 -0.002895980 -0.000851323 12 6 -0.001071143 0.003392422 -0.001453859 13 1 0.000250991 0.000855428 0.001595954 14 1 0.001585894 0.001150834 -0.000523846 15 6 -0.008598903 0.001416832 0.004278631 16 6 0.009015347 -0.008527853 -0.003242033 17 6 -0.005789629 0.007686760 0.004326982 18 6 0.002654974 0.002899466 -0.004148473 19 8 0.001853665 -0.001921510 0.001166435 20 1 -0.005995278 -0.001712431 0.000944681 21 1 0.000921094 -0.002441721 0.001493873 22 8 0.004442342 0.000659785 -0.002118092 23 8 -0.000291298 -0.000519168 0.001043306 ------------------------------------------------------------------- Cartesian Forces: Max 0.022869479 RMS 0.008018212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028559010 RMS 0.003829627 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 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 --- -0.06781 -0.00175 0.00154 0.01052 0.01606 Eigenvalues --- 0.01647 0.01719 0.01982 0.02339 0.02629 Eigenvalues --- 0.02696 0.02941 0.03343 0.03579 0.04422 Eigenvalues --- 0.04710 0.05137 0.05333 0.05483 0.06359 Eigenvalues --- 0.06889 0.07090 0.07532 0.07613 0.08365 Eigenvalues --- 0.08831 0.09258 0.09695 0.10244 0.11153 Eigenvalues --- 0.11537 0.12911 0.13183 0.14708 0.15751 Eigenvalues --- 0.16103 0.20347 0.21995 0.23361 0.24959 Eigenvalues --- 0.25865 0.25992 0.28008 0.29490 0.30325 Eigenvalues --- 0.31493 0.33974 0.35586 0.35690 0.35826 Eigenvalues --- 0.35851 0.35885 0.35936 0.36010 0.36083 Eigenvalues --- 0.37030 0.37081 0.38373 0.48168 0.58228 Eigenvalues --- 0.58486 1.10353 1.111861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R1 R20 1 0.56917 0.55948 0.17703 -0.16572 -0.16523 D67 D75 R5 D77 D3 1 -0.14102 -0.12746 -0.12618 0.12354 0.11221 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03077 -0.16572 -0.00039 -0.06781 2 R2 0.00092 -0.00099 -0.00127 -0.00175 3 R3 -0.00045 0.01287 -0.00042 0.00154 4 R4 -0.43265 0.55948 -0.00217 0.01052 5 R5 0.01488 -0.12618 -0.00167 0.01606 6 R6 0.00068 0.00048 0.00007 0.01647 7 R7 0.00377 -0.00037 0.00090 0.01719 8 R8 -0.44107 0.56917 -0.00407 0.01982 9 R9 -0.21488 0.17703 -0.00046 0.02339 10 R10 -0.00013 0.00163 -0.00111 0.02629 11 R11 -0.00014 0.00303 -0.00360 0.02696 12 R12 0.00135 -0.00332 0.00015 0.02941 13 R13 -0.00043 0.00047 0.00145 0.03343 14 R14 -0.24570 -0.01424 0.00294 0.03579 15 R15 -0.00043 0.00064 -0.00265 0.04422 16 R16 0.00059 -0.00128 0.00192 0.04710 17 R17 0.00321 0.00939 -0.00249 0.05137 18 R18 0.06504 -0.00804 0.00398 0.05333 19 R19 -0.00029 -0.00977 -0.00088 0.05483 20 R20 0.00860 -0.16523 -0.00327 0.06359 21 R21 0.00200 -0.00271 -0.00349 0.06889 22 R22 -0.00014 0.01027 0.00132 0.07090 23 R23 0.00238 -0.00466 -0.00030 0.07532 24 R24 0.06237 -0.00638 0.00102 0.07613 25 R25 -0.00026 -0.01036 0.00236 0.08365 26 A1 0.05546 0.00253 0.00009 0.08831 27 A2 -0.14170 0.03316 0.00234 0.09258 28 A3 -0.00473 -0.03806 -0.00161 0.09695 29 A4 0.05291 0.00854 0.00074 0.10244 30 A5 0.04332 -0.01790 0.00282 0.11153 31 A6 0.03552 -0.04750 0.00201 0.11537 32 A7 0.05356 0.00694 -0.00137 0.12911 33 A8 -0.13405 0.02783 0.00508 0.13183 34 A9 0.00631 -0.04185 0.00365 0.14708 35 A10 0.04937 0.00877 -0.00182 0.15751 36 A11 0.04515 -0.01438 -0.00091 0.16103 37 A12 0.02150 -0.04862 0.00472 0.20347 38 A13 0.04331 0.01437 -0.00191 0.21995 39 A14 -0.00701 0.01021 -0.00280 0.23361 40 A15 -0.03708 -0.02482 -0.00074 0.24959 41 A16 0.04941 0.00544 -0.00247 0.25865 42 A17 -0.00732 0.01085 0.00118 0.25992 43 A18 -0.04259 -0.01570 0.00215 0.28008 44 A19 -0.00254 0.01591 0.00096 0.29490 45 A20 -0.00091 -0.01227 0.00292 0.30325 46 A21 0.04835 0.02026 0.00714 0.31493 47 A22 0.00238 -0.01223 0.01243 0.33974 48 A23 -0.03930 0.00271 -0.01339 0.35586 49 A24 -0.00990 -0.01779 -0.00442 0.35690 50 A25 0.05055 0.01279 0.00026 0.35826 51 A26 0.00143 -0.01072 -0.00072 0.35851 52 A27 -0.00342 0.01388 -0.00023 0.35885 53 A28 -0.00507 -0.01138 -0.00265 0.35936 54 A29 -0.04401 0.00407 0.00076 0.36010 55 A30 0.00084 -0.01215 0.00322 0.36083 56 A31 -0.06231 0.00674 -0.00635 0.37030 57 A32 0.00322 0.01664 0.00024 0.37081 58 A33 0.05240 -0.02024 0.04036 0.38373 59 A34 0.03071 -0.03834 0.00148 0.48168 60 A35 0.03346 -0.01325 -0.00345 0.58228 61 A36 0.02779 -0.07385 0.00081 0.58486 62 A37 0.02516 0.01914 -0.00056 1.10353 63 A38 -0.12728 0.01297 0.00103 1.11186 64 A39 0.04208 0.04261 0.000001000.00000 65 A40 0.03356 -0.01023 0.000001000.00000 66 A41 0.03195 -0.03043 0.000001000.00000 67 A42 0.02873 -0.07625 0.000001000.00000 68 A43 0.03519 0.01205 0.000001000.00000 69 A44 0.04332 0.04225 0.000001000.00000 70 A45 -0.12707 -0.00364 0.000001000.00000 71 A46 -0.06456 0.01065 0.000001000.00000 72 A47 0.00768 0.01284 0.000001000.00000 73 A48 0.05642 -0.02351 0.000001000.00000 74 A49 0.04377 -0.04278 0.000001000.00000 75 D1 0.00858 -0.00235 0.000001000.00000 76 D2 0.01611 -0.00496 0.000001000.00000 77 D3 -0.06177 0.11221 0.000001000.00000 78 D4 -0.05424 0.10960 0.000001000.00000 79 D5 -0.05297 0.03941 0.000001000.00000 80 D6 -0.04544 0.03680 0.000001000.00000 81 D7 0.04198 -0.07312 0.000001000.00000 82 D8 0.04301 -0.08638 0.000001000.00000 83 D9 0.05919 -0.10427 0.000001000.00000 84 D10 -0.02715 0.03947 0.000001000.00000 85 D11 -0.02613 0.02621 0.000001000.00000 86 D12 -0.00995 0.00831 0.000001000.00000 87 D13 0.05360 -0.00527 0.000001000.00000 88 D14 0.05463 -0.01853 0.000001000.00000 89 D15 0.07081 -0.03643 0.000001000.00000 90 D16 -0.00389 -0.00418 0.000001000.00000 91 D17 0.04722 -0.00303 0.000001000.00000 92 D18 0.11547 0.00748 0.000001000.00000 93 D19 -0.07035 0.00760 0.000001000.00000 94 D20 -0.01924 0.00874 0.000001000.00000 95 D21 0.04901 0.01925 0.000001000.00000 96 D22 -0.14277 0.01438 0.000001000.00000 97 D23 -0.09166 0.01552 0.000001000.00000 98 D24 -0.02341 0.02603 0.000001000.00000 99 D25 -0.01232 0.01081 0.000001000.00000 100 D26 -0.02119 0.00673 0.000001000.00000 101 D27 0.06030 -0.10685 0.000001000.00000 102 D28 0.05143 -0.11093 0.000001000.00000 103 D29 0.05293 -0.03256 0.000001000.00000 104 D30 0.04407 -0.03663 0.000001000.00000 105 D31 -0.04651 0.09619 0.000001000.00000 106 D32 -0.02524 0.08250 0.000001000.00000 107 D33 -0.02508 0.06878 0.000001000.00000 108 D34 0.01581 -0.01228 0.000001000.00000 109 D35 0.03707 -0.02596 0.000001000.00000 110 D36 0.03724 -0.03968 0.000001000.00000 111 D37 -0.06566 0.02795 0.000001000.00000 112 D38 -0.04440 0.01426 0.000001000.00000 113 D39 -0.04423 0.00054 0.000001000.00000 114 D40 -0.07164 0.01505 0.000001000.00000 115 D41 -0.01997 0.01646 0.000001000.00000 116 D42 -0.14334 0.00632 0.000001000.00000 117 D43 -0.01073 0.01267 0.000001000.00000 118 D44 0.04094 0.01407 0.000001000.00000 119 D45 -0.08242 0.00394 0.000001000.00000 120 D46 0.06211 0.00376 0.000001000.00000 121 D47 0.11378 0.00517 0.000001000.00000 122 D48 -0.00959 -0.00496 0.000001000.00000 123 D49 -0.00508 0.00230 0.000001000.00000 124 D50 -0.00923 0.00748 0.000001000.00000 125 D51 0.00092 0.00303 0.000001000.00000 126 D52 -0.00323 0.00821 0.000001000.00000 127 D53 -0.00683 0.00862 0.000001000.00000 128 D54 -0.03493 0.02160 0.000001000.00000 129 D55 -0.00671 0.04125 0.000001000.00000 130 D56 -0.00992 -0.02987 0.000001000.00000 131 D57 -0.03802 -0.01689 0.000001000.00000 132 D58 -0.00979 0.00276 0.000001000.00000 133 D59 0.01637 -0.00571 0.000001000.00000 134 D60 -0.01173 0.00728 0.000001000.00000 135 D61 0.01649 0.02693 0.000001000.00000 136 D62 -0.05329 0.00815 0.000001000.00000 137 D63 -0.11080 0.03178 0.000001000.00000 138 D64 -0.04023 -0.09538 0.000001000.00000 139 D65 0.04452 -0.03749 0.000001000.00000 140 D66 -0.01299 -0.01386 0.000001000.00000 141 D67 0.05758 -0.14102 0.000001000.00000 142 D68 0.18920 -0.05142 0.000001000.00000 143 D69 0.09952 -0.00866 0.000001000.00000 144 D70 0.00213 0.00115 0.000001000.00000 145 D71 -0.05834 0.03465 0.000001000.00000 146 D72 0.09296 -0.08681 0.000001000.00000 147 D73 0.06083 -0.03950 0.000001000.00000 148 D74 0.00036 -0.00600 0.000001000.00000 149 D75 0.15166 -0.12746 0.000001000.00000 150 D76 -0.08715 0.09004 0.000001000.00000 151 D77 -0.14762 0.12354 0.000001000.00000 152 D78 0.00368 0.00208 0.000001000.00000 153 D79 0.05942 -0.00167 0.000001000.00000 154 D80 -0.03985 -0.00661 0.000001000.00000 155 D81 0.11091 -0.02204 0.000001000.00000 156 D82 0.01164 -0.02699 0.000001000.00000 157 D83 0.01407 0.10620 0.000001000.00000 158 D84 -0.08520 0.10125 0.000001000.00000 159 D85 -0.18737 0.04663 0.000001000.00000 160 D86 -0.09874 0.05091 0.000001000.00000 RFO step: Lambda0=2.251435164D-06 Lambda=-9.00180004D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07880628 RMS(Int)= 0.00264007 Iteration 2 RMS(Cart)= 0.00324986 RMS(Int)= 0.00104163 Iteration 3 RMS(Cart)= 0.00000449 RMS(Int)= 0.00104163 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53878 0.02842 0.00000 0.04269 0.04250 2.58129 R2 2.02776 0.00114 0.00000 0.00142 0.00142 2.02918 R3 2.88031 -0.00554 0.00000 -0.00785 -0.00749 2.87282 R4 4.30693 -0.00177 0.00000 -0.02705 -0.02725 4.27968 R5 2.65725 -0.02856 0.00000 -0.05450 -0.05452 2.60273 R6 2.03106 -0.00133 0.00000 -0.00133 -0.00133 2.02972 R7 2.86912 0.00479 0.00000 0.00133 0.00151 2.87063 R8 4.29324 -0.00201 0.00000 -0.01081 -0.01091 4.28233 R9 2.61821 0.00453 0.00000 0.01790 0.01769 2.63590 R10 2.02627 0.00038 0.00000 0.00138 0.00138 2.02765 R11 2.02638 0.00086 0.00000 0.00146 0.00146 2.02784 R12 2.02836 0.00232 0.00000 0.00847 0.00847 2.03683 R13 2.04955 0.00024 0.00000 0.00030 0.00030 2.04985 R14 2.95510 -0.00313 0.00000 -0.00884 -0.00814 2.94697 R15 2.04949 0.00055 0.00000 0.00049 0.00049 2.04998 R16 2.03891 0.00078 0.00000 0.00010 0.00010 2.03901 R17 2.80491 0.00027 0.00000 -0.00318 -0.00309 2.80182 R18 2.63326 0.00013 0.00000 0.00323 0.00270 2.63596 R19 2.25161 0.00125 0.00000 -0.00031 -0.00031 2.25130 R20 2.61676 -0.00564 0.00000 -0.01659 -0.01648 2.60027 R21 2.01481 -0.00081 0.00000 -0.00398 -0.00398 2.01083 R22 2.79823 0.00052 0.00000 0.00127 0.00155 2.79978 R23 2.00965 -0.00025 0.00000 -0.00016 -0.00016 2.00948 R24 2.63422 -0.00122 0.00000 0.00300 0.00255 2.63677 R25 2.25118 0.00058 0.00000 -0.00011 -0.00011 2.25107 A1 2.05183 0.00416 0.00000 0.03439 0.03342 2.08525 A2 2.10741 -0.00268 0.00000 -0.01453 -0.01392 2.09350 A3 1.68111 -0.00396 0.00000 -0.02835 -0.02843 1.65269 A4 2.04380 -0.00117 0.00000 -0.01562 -0.01496 2.02884 A5 1.74959 0.00045 0.00000 -0.03078 -0.02867 1.72093 A6 1.65808 0.00266 0.00000 0.04766 0.04591 1.70399 A7 2.13644 -0.00612 0.00000 -0.03212 -0.03269 2.10375 A8 2.05765 0.00413 0.00000 0.02526 0.02594 2.08359 A9 1.58953 0.00379 0.00000 0.04126 0.04144 1.63096 A10 2.01153 0.00166 0.00000 0.00945 0.00953 2.02106 A11 1.71513 -0.00030 0.00000 -0.00253 -0.00066 1.71447 A12 1.78174 -0.00320 0.00000 -0.04888 -0.05064 1.73110 A13 2.07434 0.00214 0.00000 0.00262 0.00219 2.07653 A14 2.11136 -0.00389 0.00000 -0.01137 -0.01204 2.09932 A15 2.08589 0.00152 0.00000 -0.00090 -0.00193 2.08397 A16 2.09408 -0.00464 0.00000 -0.01288 -0.01353 2.08055 A17 2.07920 0.00502 0.00000 0.01455 0.01372 2.09292 A18 2.09817 -0.00068 0.00000 -0.01148 -0.01223 2.08595 A19 1.93734 -0.00020 0.00000 0.00551 0.00582 1.94316 A20 1.86931 0.00222 0.00000 -0.01501 -0.01474 1.85458 A21 1.95901 -0.00329 0.00000 0.00625 0.00500 1.96401 A22 1.83475 0.00019 0.00000 0.01545 0.01536 1.85011 A23 1.94045 0.00202 0.00000 0.00695 0.00666 1.94711 A24 1.91742 -0.00070 0.00000 -0.02004 -0.01915 1.89826 A25 1.97149 0.00403 0.00000 -0.00288 -0.00428 1.96721 A26 1.82564 -0.00133 0.00000 0.01876 0.01911 1.84475 A27 1.94818 0.00021 0.00000 -0.00365 -0.00312 1.94506 A28 1.90095 -0.00052 0.00000 -0.00644 -0.00553 1.89543 A29 1.94987 -0.00333 0.00000 -0.00183 -0.00194 1.94793 A30 1.85934 0.00088 0.00000 -0.00280 -0.00304 1.85630 A31 1.87184 -0.00012 0.00000 -0.00697 -0.00697 1.86487 A32 2.27893 0.00166 0.00000 0.00674 0.00656 2.28549 A33 2.12979 -0.00133 0.00000 0.00239 0.00210 2.13188 A34 1.76795 -0.00221 0.00000 -0.06590 -0.06443 1.70352 A35 1.86259 0.00081 0.00000 0.01448 0.01066 1.87325 A36 1.61887 -0.00026 0.00000 -0.02862 -0.02604 1.59284 A37 1.86452 0.00187 0.00000 0.01594 0.01624 1.88076 A38 2.04969 0.00051 0.00000 0.03052 0.02779 2.07748 A39 2.21088 -0.00153 0.00000 -0.00132 -0.00179 2.20909 A40 1.86912 0.00096 0.00000 0.00929 0.00487 1.87399 A41 1.58025 0.00350 0.00000 0.07982 0.08202 1.66227 A42 1.63743 -0.00340 0.00000 -0.04728 -0.04523 1.59220 A43 1.89808 -0.00150 0.00000 -0.00991 -0.01061 1.88747 A44 2.18919 0.00261 0.00000 0.01487 0.01518 2.20437 A45 2.11389 -0.00146 0.00000 -0.01943 -0.01940 2.09449 A46 1.85479 0.00213 0.00000 0.00635 0.00679 1.86158 A47 2.29064 -0.00066 0.00000 -0.00241 -0.00263 2.28801 A48 2.13774 -0.00147 0.00000 -0.00399 -0.00425 2.13349 A49 1.92905 -0.00235 0.00000 -0.00411 -0.00415 1.92490 D1 2.97771 -0.00084 0.00000 -0.01449 -0.01556 2.96216 D2 -0.00030 0.00128 0.00000 0.05440 0.05443 0.05413 D3 -0.59528 -0.00028 0.00000 -0.00714 -0.00716 -0.60244 D4 2.70989 0.00184 0.00000 0.06176 0.06283 2.77272 D5 1.14426 -0.00016 0.00000 0.02850 0.02655 1.17080 D6 -1.83376 0.00195 0.00000 0.09740 0.09654 -1.73722 D7 2.68428 -0.00152 0.00000 0.07004 0.06952 2.75381 D8 -1.60508 -0.00016 0.00000 0.08279 0.08240 -1.52268 D9 0.50075 -0.00154 0.00000 0.05190 0.05226 0.55301 D10 -0.88681 0.00030 0.00000 0.08924 0.08921 -0.79760 D11 1.10702 0.00167 0.00000 0.10199 0.10208 1.20910 D12 -3.07034 0.00029 0.00000 0.07110 0.07194 -2.99840 D13 0.93185 0.00203 0.00000 0.07680 0.07785 1.00970 D14 2.92567 0.00339 0.00000 0.08954 0.09072 3.01640 D15 -1.25169 0.00201 0.00000 0.05865 0.06059 -1.19110 D16 -2.79940 0.00110 0.00000 -0.11687 -0.11645 -2.91585 D17 -0.85145 0.00253 0.00000 -0.12107 -0.12102 -0.97247 D18 1.41227 0.00101 0.00000 -0.13031 -0.13086 1.28141 D19 1.39736 -0.00227 0.00000 -0.13796 -0.13803 1.25933 D20 -2.93788 -0.00084 0.00000 -0.14215 -0.14260 -3.08048 D21 -0.67415 -0.00236 0.00000 -0.15139 -0.15244 -0.82660 D22 -0.67469 -0.00182 0.00000 -0.12777 -0.12775 -0.80244 D23 1.27325 -0.00039 0.00000 -0.13196 -0.13231 1.14094 D24 -2.74621 -0.00191 0.00000 -0.14120 -0.14216 -2.88837 D25 -2.96840 -0.00046 0.00000 0.00715 0.00789 -2.96051 D26 0.00935 -0.00193 0.00000 -0.06047 -0.06016 -0.05081 D27 0.60597 -0.00012 0.00000 -0.00267 -0.00223 0.60374 D28 -2.69946 -0.00159 0.00000 -0.07029 -0.07028 -2.76975 D29 -1.21428 0.00080 0.00000 0.02652 0.02805 -1.18624 D30 1.76347 -0.00066 0.00000 -0.04110 -0.04001 1.72346 D31 -0.62482 -0.00338 0.00000 0.04432 0.04416 -0.58066 D32 1.44001 -0.00272 0.00000 0.04670 0.04713 1.48714 D33 -2.83941 -0.00232 0.00000 0.05216 0.05278 -2.78663 D34 2.91901 -0.00108 0.00000 0.04585 0.04517 2.96418 D35 -1.29934 -0.00041 0.00000 0.04824 0.04814 -1.25121 D36 0.70442 -0.00002 0.00000 0.05369 0.05379 0.75821 D37 1.08142 0.00044 0.00000 0.07223 0.07037 1.15178 D38 -3.13694 0.00110 0.00000 0.07462 0.07333 -3.06360 D39 -1.13317 0.00150 0.00000 0.08007 0.07898 -1.05419 D40 1.15737 0.00507 0.00000 -0.11252 -0.11265 1.04472 D41 3.07428 0.00477 0.00000 -0.09547 -0.09440 2.97988 D42 -1.09290 0.00342 0.00000 -0.11072 -0.11108 -1.20398 D43 -2.97933 -0.00048 0.00000 -0.13784 -0.13795 -3.11728 D44 -1.06242 -0.00079 0.00000 -0.12079 -0.11970 -1.18212 D45 1.05358 -0.00214 0.00000 -0.13604 -0.13638 0.91720 D46 -0.91699 0.00029 0.00000 -0.14230 -0.14152 -1.05851 D47 0.99992 -0.00002 0.00000 -0.12524 -0.12327 0.87665 D48 3.11592 -0.00136 0.00000 -0.14049 -0.13995 2.97598 D49 0.01858 -0.00034 0.00000 -0.01354 -0.01369 0.00489 D50 2.99480 -0.00195 0.00000 -0.08074 -0.08093 2.91386 D51 -2.96161 0.00162 0.00000 0.05408 0.05474 -2.90688 D52 0.01461 0.00002 0.00000 -0.01311 -0.01251 0.00209 D53 0.09613 -0.00193 0.00000 -0.07491 -0.07506 0.02107 D54 -1.92424 -0.00233 0.00000 -0.09228 -0.09260 -2.01684 D55 2.30982 -0.00112 0.00000 -0.08372 -0.08431 2.22551 D56 -2.08570 -0.00072 0.00000 -0.09230 -0.09189 -2.17759 D57 2.17712 -0.00112 0.00000 -0.10966 -0.10944 2.06768 D58 0.12799 0.00009 0.00000 -0.10111 -0.10115 0.02684 D59 2.17393 -0.00172 0.00000 -0.10315 -0.10289 2.07104 D60 0.15356 -0.00212 0.00000 -0.12052 -0.12043 0.03313 D61 -1.89556 -0.00091 0.00000 -0.11196 -0.11215 -2.00771 D62 1.87149 0.00174 0.00000 0.01031 0.00728 1.87878 D63 -0.07498 0.00112 0.00000 0.01572 0.01651 -0.05847 D64 -2.68129 0.00035 0.00000 -0.05101 -0.05263 -2.73392 D65 -1.19175 -0.00131 0.00000 -0.02187 -0.02417 -1.21592 D66 -3.13822 -0.00193 0.00000 -0.01646 -0.01494 3.13002 D67 0.53865 -0.00270 0.00000 -0.08319 -0.08408 0.45457 D68 0.11046 -0.00065 0.00000 -0.01369 -0.01479 0.09568 D69 -3.10131 0.00224 0.00000 0.01542 0.01356 -3.08775 D70 -0.18012 0.00375 0.00000 0.13773 0.13840 -0.04172 D71 -1.86600 0.00002 0.00000 0.04891 0.04882 -1.81718 D72 1.69986 0.00143 0.00000 0.09017 0.08979 1.78966 D73 1.70013 0.00237 0.00000 0.07628 0.07699 1.77711 D74 0.01424 -0.00136 0.00000 -0.01254 -0.01259 0.00165 D75 -2.70308 0.00005 0.00000 0.02872 0.02838 -2.67470 D76 -2.04122 0.00422 0.00000 0.16472 0.16543 -1.87579 D77 2.55608 0.00049 0.00000 0.07590 0.07586 2.63194 D78 -0.16124 0.00190 0.00000 0.11716 0.11682 -0.04441 D79 -1.83870 -0.00092 0.00000 -0.03215 -0.02928 -1.86798 D80 1.29746 -0.00177 0.00000 -0.04245 -0.04001 1.25745 D81 0.05110 0.00118 0.00000 0.00531 0.00457 0.05567 D82 -3.09592 0.00033 0.00000 -0.00500 -0.00616 -3.10209 D83 2.79010 0.00101 0.00000 -0.02409 -0.02357 2.76654 D84 -0.35692 0.00016 0.00000 -0.03440 -0.03429 -0.39121 D85 -0.10077 -0.00032 0.00000 0.00510 0.00627 -0.09450 D86 3.04566 0.00044 0.00000 0.01429 0.01583 3.06149 Item Value Threshold Converged? Maximum Force 0.028559 0.000450 NO RMS Force 0.003830 0.000300 NO Maximum Displacement 0.292182 0.001800 NO RMS Displacement 0.078744 0.001200 NO Predicted change in Energy=-6.246188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062440 1.364538 -0.004642 2 6 0 -1.022495 -1.363762 0.015149 3 6 0 -1.950284 -0.710122 -0.765193 4 6 0 -1.967711 0.684623 -0.768869 5 1 0 -0.959035 2.426275 -0.127346 6 1 0 -0.873686 -2.422707 -0.085582 7 1 0 -2.500676 -1.245793 -1.514479 8 1 0 -2.532289 1.204308 -1.519001 9 6 0 -0.621334 0.796501 1.334707 10 1 0 0.331701 1.199293 1.636755 11 1 0 -1.340524 1.149500 2.066008 12 6 0 -0.615114 -0.762884 1.349528 13 1 0 -1.356235 -1.105074 2.063982 14 1 0 0.333235 -1.153284 1.684871 15 6 0 1.783255 1.135899 -0.260785 16 6 0 0.734120 0.706929 -1.216596 17 6 0 0.728606 -0.668789 -1.244186 18 6 0 1.769488 -1.153209 -0.307711 19 8 0 2.313466 -0.023703 0.304835 20 1 0 0.464314 1.358137 -2.013721 21 1 0 0.417176 -1.280938 -2.056004 22 8 0 2.142596 2.223122 0.068003 23 8 0 2.133082 -2.256454 -0.043806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728664 0.000000 3 C 2.381370 1.377305 0.000000 4 C 1.365959 2.388304 1.394859 0.000000 5 H 1.073795 3.793246 3.350584 2.112424 0.000000 6 H 3.792810 1.074084 2.133983 3.364412 4.849913 7 H 3.340952 2.130421 1.072988 2.136935 4.217213 8 H 2.116462 3.350832 2.138224 1.073089 2.430028 9 C 1.520229 2.562987 2.906132 2.500056 2.215356 10 H 2.159889 3.321552 3.823961 3.367375 2.506699 11 H 2.100277 3.259394 3.441759 2.940408 2.566416 12 C 2.561210 1.519073 2.501501 2.900413 3.531313 13 H 3.234888 2.091894 2.917724 3.406165 4.174938 14 H 3.337932 2.161083 3.378412 3.833158 4.215132 15 C 2.866333 3.767847 4.195418 3.812026 3.033650 16 C 2.264709 2.981719 3.068847 2.738768 2.647525 17 C 2.979720 2.266113 2.721690 3.054141 3.697957 18 C 3.801410 2.818465 3.773900 4.190102 4.504451 19 O 3.663294 3.606704 4.449235 4.470239 4.110770 20 H 2.523374 3.706163 3.415670 2.813899 2.593309 21 H 3.660040 2.523725 2.756246 3.347810 4.399671 22 O 3.318840 4.783966 5.103901 4.467881 3.114410 23 O 4.829542 3.279945 4.425542 5.098250 5.612140 6 7 8 9 10 6 H 0.000000 7 H 2.464543 0.000000 8 H 4.238030 2.450310 0.000000 9 C 3.527634 3.977531 3.458570 0.000000 10 H 4.187874 4.891941 4.261603 1.077845 0.000000 11 H 4.196182 4.461308 3.778306 1.084733 1.727158 12 C 2.209392 3.462814 3.971632 1.559468 2.197520 13 H 2.567029 3.759645 4.422003 2.165158 2.888210 14 H 2.490501 4.274980 4.902476 2.198973 2.353070 15 C 4.444514 5.059275 4.495743 2.905655 2.389914 16 C 3.695788 3.790219 3.317870 2.890402 2.923350 17 C 2.643092 3.291543 3.770604 3.258850 3.456456 18 C 2.940635 4.438374 5.052761 3.494988 3.373789 19 O 4.008189 5.289553 5.321252 3.216585 2.682745 20 H 4.450028 3.977545 3.041059 3.564552 3.656336 21 H 2.617733 2.967885 3.894119 4.109888 4.449194 22 O 5.541234 6.008128 5.040944 3.358436 2.605485 23 O 3.011650 4.965483 5.993226 4.336777 4.243989 11 12 13 14 15 11 H 0.000000 12 C 2.167205 0.000000 13 H 2.254630 1.084804 0.000000 14 H 2.872203 1.078997 1.732154 0.000000 15 C 3.895144 3.456972 4.503653 3.335940 0.000000 16 C 3.908389 3.250503 4.291285 3.469815 1.482658 17 C 4.306375 2.922634 3.934575 2.995068 2.310034 18 C 4.539735 2.930038 3.923951 2.456259 2.289630 19 O 4.222532 3.195989 4.210779 2.664914 1.394893 20 H 4.466000 4.120113 5.099948 4.472584 2.204944 21 H 5.097796 3.596060 4.488897 3.743994 3.306067 22 O 4.156539 4.261866 5.225193 4.157905 1.191337 23 O 5.302620 3.424136 4.236009 2.728508 3.417238 16 17 18 19 20 16 C 0.000000 17 C 1.376005 0.000000 18 C 2.314773 1.481582 0.000000 19 O 2.311473 2.308112 1.395317 0.000000 20 H 1.064084 2.184139 3.304665 3.271780 0.000000 21 H 2.180980 1.063374 2.213954 3.278737 2.639835 22 O 2.435743 3.476256 3.417600 2.265725 2.810410 23 O 3.480542 2.436010 1.191216 2.266995 4.441916 21 22 23 21 H 0.000000 22 O 4.446000 0.000000 23 O 2.818671 4.480981 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 1.414106 -1.348518 0.064159 2 6 0 1.335670 1.377526 0.154386 3 6 0 2.280312 0.757327 -0.632998 4 6 0 2.317352 -0.636474 -0.672716 5 1 0 1.326850 -2.408012 -0.087146 6 1 0 1.173026 2.436590 0.079654 7 1 0 2.830606 1.319911 -1.362367 8 1 0 2.896654 -1.128569 -1.430194 9 6 0 0.951678 -0.821779 1.413159 10 1 0 0.001414 -1.245409 1.694738 11 1 0 1.668393 -1.183817 2.142469 12 6 0 0.923420 0.736453 1.468410 13 1 0 1.652472 1.070044 2.199163 14 1 0 -0.033626 1.104866 1.803921 15 6 0 -1.431810 -1.152481 -0.215477 16 6 0 -0.379280 -0.684289 -1.148885 17 6 0 -0.392803 0.691625 -1.140677 18 6 0 -1.449709 1.137044 -0.202789 19 8 0 -1.983885 -0.015458 0.374538 20 1 0 -0.092389 -1.310682 -1.959812 21 1 0 -0.081882 1.328996 -1.933047 22 8 0 -1.779128 -2.252766 0.081217 23 8 0 -1.831379 2.227909 0.085894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2012768 0.9005913 0.6860985 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 823.9077579889 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999557 0.024564 0.000447 0.016783 Ang= 3.41 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) = -605.603211266 A.U. after 14 cycles NFock= 14 Conv=0.90D-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 0.004210315 0.002005426 0.002235433 2 6 -0.002901680 0.004262110 -0.004875325 3 6 0.002980173 -0.005054060 0.004426401 4 6 -0.003111204 -0.000945843 -0.001530145 5 1 0.000877414 0.000212078 0.000910245 6 1 -0.000713738 0.000202185 -0.000769528 7 1 0.000689706 -0.000466964 -0.000234042 8 1 0.000261729 -0.000385155 -0.000541703 9 6 -0.000390534 -0.000065643 -0.000255564 10 1 0.000163328 0.000648436 0.000193499 11 1 -0.000626889 -0.000491551 -0.000259597 12 6 -0.000597397 0.000588601 -0.000560471 13 1 0.000189621 0.000115778 0.000342652 14 1 0.000330631 0.000015529 -0.000132259 15 6 -0.002966169 0.000288056 0.002240833 16 6 0.002695374 -0.002056978 -0.001223615 17 6 -0.001131609 0.002185663 0.000923100 18 6 0.000754381 0.000374678 -0.001123305 19 8 -0.000423787 -0.000454248 0.000406175 20 1 -0.002007665 -0.000370289 0.000553471 21 1 0.000071065 -0.000591501 0.000506161 22 8 0.001663081 0.000018581 -0.001350709 23 8 -0.000016146 -0.000034888 0.000118291 ------------------------------------------------------------------- Cartesian Forces: Max 0.005054060 RMS 0.001688912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006651317 RMS 0.000766206 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 17 18 19 22 25 26 27 32 33 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06825 -0.00199 0.00409 0.00881 0.01455 Eigenvalues --- 0.01669 0.01674 0.01907 0.02325 0.02570 Eigenvalues --- 0.02689 0.02865 0.03332 0.03548 0.04417 Eigenvalues --- 0.04725 0.05160 0.05307 0.05473 0.06366 Eigenvalues --- 0.07002 0.07238 0.07410 0.07588 0.08365 Eigenvalues --- 0.08843 0.09213 0.09679 0.10268 0.10894 Eigenvalues --- 0.11529 0.12996 0.13155 0.14568 0.15514 Eigenvalues --- 0.15932 0.20419 0.22052 0.23352 0.24987 Eigenvalues --- 0.25894 0.25986 0.28023 0.29496 0.30336 Eigenvalues --- 0.31697 0.34147 0.35670 0.35756 0.35826 Eigenvalues --- 0.35852 0.35886 0.35946 0.36011 0.36096 Eigenvalues --- 0.37055 0.37081 0.41049 0.48245 0.58346 Eigenvalues --- 0.58480 1.10353 1.111871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R1 R20 1 0.56977 0.55568 0.17488 -0.17024 -0.16457 D67 D75 D77 R5 D4 1 -0.13696 -0.13452 0.12387 -0.11990 0.11836 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02523 -0.17024 -0.00016 -0.06825 2 R2 0.00082 -0.00127 0.00032 -0.00199 3 R3 0.00183 0.01383 -0.00076 0.00409 4 R4 -0.43425 0.55568 -0.00126 0.00881 5 R5 0.02189 -0.11990 -0.00055 0.01455 6 R6 0.00078 0.00089 0.00044 0.01669 7 R7 0.00272 -0.00066 0.00048 0.01674 8 R8 -0.43864 0.56977 -0.00124 0.01907 9 R9 -0.21566 0.17488 -0.00007 0.02325 10 R10 -0.00024 0.00153 -0.00052 0.02570 11 R11 -0.00025 0.00299 -0.00085 0.02689 12 R12 0.00074 -0.00307 -0.00022 0.02865 13 R13 -0.00046 0.00035 0.00019 0.03332 14 R14 -0.24436 -0.01181 0.00091 0.03548 15 R15 -0.00047 0.00056 -0.00059 0.04417 16 R16 0.00058 -0.00119 0.00059 0.04725 17 R17 0.00214 0.01052 -0.00063 0.05160 18 R18 0.06364 -0.00841 0.00087 0.05307 19 R19 -0.00027 -0.00988 -0.00025 0.05473 20 R20 0.01044 -0.16457 -0.00065 0.06366 21 R21 0.00232 -0.00262 -0.00101 0.07002 22 R22 0.00121 0.00974 0.00008 0.07238 23 R23 0.00241 -0.00441 0.00000 0.07410 24 R24 0.06283 -0.00681 0.00036 0.07588 25 R25 -0.00025 -0.01041 0.00057 0.08365 26 A1 0.05481 0.00035 0.00032 0.08843 27 A2 -0.13951 0.03497 0.00047 0.09213 28 A3 -0.00122 -0.03037 -0.00059 0.09679 29 A4 0.05277 0.00816 0.00014 0.10268 30 A5 0.04675 -0.02186 0.00032 0.10894 31 A6 0.03032 -0.05340 0.00043 0.11529 32 A7 0.05437 0.01019 0.00073 0.12996 33 A8 -0.13775 0.02773 0.00089 0.13155 34 A9 0.00230 -0.04220 0.00031 0.14568 35 A10 0.05199 0.00471 0.00028 0.15514 36 A11 0.04528 -0.01521 -0.00041 0.15932 37 A12 0.02785 -0.04648 0.00067 0.20419 38 A13 0.04580 0.00988 -0.00023 0.22052 39 A14 -0.00740 0.01316 -0.00013 0.23352 40 A15 -0.03807 -0.02507 0.00014 0.24987 41 A16 0.04735 0.00902 -0.00051 0.25894 42 A17 -0.00754 0.00875 0.00020 0.25986 43 A18 -0.03936 -0.01882 0.00019 0.28023 44 A19 -0.00305 0.01666 0.00019 0.29496 45 A20 0.00038 -0.01293 0.00062 0.30336 46 A21 0.04900 0.02008 0.00233 0.31697 47 A22 0.00115 -0.01138 0.00161 0.34147 48 A23 -0.04140 0.00291 0.00060 0.35670 49 A24 -0.00700 -0.01936 -0.00111 0.35756 50 A25 0.04942 0.01134 0.00001 0.35826 51 A26 0.00076 -0.01002 -0.00009 0.35852 52 A27 -0.00304 0.01352 -0.00008 0.35886 53 A28 -0.00590 -0.01206 -0.00047 0.35946 54 A29 -0.04241 0.00564 0.00015 0.36011 55 A30 0.00075 -0.01170 0.00047 0.36096 56 A31 -0.06234 0.00829 -0.00052 0.37055 57 A32 0.00457 0.01421 0.00007 0.37081 58 A33 0.05377 -0.02066 0.00813 0.41049 59 A34 0.02955 -0.03906 -0.00097 0.48245 60 A35 0.03375 -0.01279 -0.00150 0.58346 61 A36 0.03013 -0.07570 0.00006 0.58480 62 A37 0.02883 0.01626 -0.00008 1.10353 63 A38 -0.12730 0.00720 0.00010 1.11187 64 A39 0.04364 0.04200 0.000001000.00000 65 A40 0.03203 -0.01075 0.000001000.00000 66 A41 0.03045 -0.03802 0.000001000.00000 67 A42 0.03185 -0.07037 0.000001000.00000 68 A43 0.03107 0.01481 0.000001000.00000 69 A44 0.04423 0.03913 0.000001000.00000 70 A45 -0.12697 0.00192 0.000001000.00000 71 A46 -0.06282 0.00891 0.000001000.00000 72 A47 0.00626 0.01308 0.000001000.00000 73 A48 0.05518 -0.02204 0.000001000.00000 74 A49 0.04466 -0.04186 0.000001000.00000 75 D1 0.01104 -0.00674 0.000001000.00000 76 D2 0.01410 0.00088 0.000001000.00000 77 D3 -0.06098 0.11073 0.000001000.00000 78 D4 -0.05792 0.11836 0.000001000.00000 79 D5 -0.05439 0.03686 0.000001000.00000 80 D6 -0.05132 0.04449 0.000001000.00000 81 D7 0.03487 -0.06772 0.000001000.00000 82 D8 0.03492 -0.08015 0.000001000.00000 83 D9 0.05418 -0.10069 0.000001000.00000 84 D10 -0.03247 0.04398 0.000001000.00000 85 D11 -0.03242 0.03155 0.000001000.00000 86 D12 -0.01316 0.01101 0.000001000.00000 87 D13 0.05091 -0.00774 0.000001000.00000 88 D14 0.05096 -0.02017 0.000001000.00000 89 D15 0.07022 -0.04071 0.000001000.00000 90 D16 0.00564 -0.00415 0.000001000.00000 91 D17 0.05718 -0.00509 0.000001000.00000 92 D18 0.12673 0.00506 0.000001000.00000 93 D19 -0.05913 0.00638 0.000001000.00000 94 D20 -0.00758 0.00543 0.000001000.00000 95 D21 0.06196 0.01558 0.000001000.00000 96 D22 -0.13215 0.01598 0.000001000.00000 97 D23 -0.08061 0.01504 0.000001000.00000 98 D24 -0.01106 0.02519 0.000001000.00000 99 D25 -0.01189 0.01130 0.000001000.00000 100 D26 -0.01530 -0.00194 0.000001000.00000 101 D27 0.06067 -0.10441 0.000001000.00000 102 D28 0.05725 -0.11765 0.000001000.00000 103 D29 0.05271 -0.03065 0.000001000.00000 104 D30 0.04929 -0.04389 0.000001000.00000 105 D31 -0.05138 0.09662 0.000001000.00000 106 D32 -0.03104 0.08187 0.000001000.00000 107 D33 -0.03123 0.06906 0.000001000.00000 108 D34 0.01448 -0.01474 0.000001000.00000 109 D35 0.03482 -0.02948 0.000001000.00000 110 D36 0.03463 -0.04230 0.000001000.00000 111 D37 -0.06727 0.02635 0.000001000.00000 112 D38 -0.04694 0.01160 0.000001000.00000 113 D39 -0.04712 -0.00122 0.000001000.00000 114 D40 -0.06282 0.01101 0.000001000.00000 115 D41 -0.01134 0.01046 0.000001000.00000 116 D42 -0.13306 0.00107 0.000001000.00000 117 D43 0.00050 0.01029 0.000001000.00000 118 D44 0.05197 0.00974 0.000001000.00000 119 D45 -0.06975 0.00034 0.000001000.00000 120 D46 0.07345 -0.00035 0.000001000.00000 121 D47 0.12493 -0.00090 0.000001000.00000 122 D48 0.00320 -0.01030 0.000001000.00000 123 D49 -0.00113 -0.00071 0.000001000.00000 124 D50 0.00007 -0.00459 0.000001000.00000 125 D51 -0.00176 0.00730 0.000001000.00000 126 D52 -0.00056 0.00342 0.000001000.00000 127 D53 -0.00162 0.00713 0.000001000.00000 128 D54 -0.02785 0.02052 0.000001000.00000 129 D55 -0.00060 0.03897 0.000001000.00000 130 D56 -0.00312 -0.03337 0.000001000.00000 131 D57 -0.02935 -0.01998 0.000001000.00000 132 D58 -0.00210 -0.00153 0.000001000.00000 133 D59 0.02366 -0.00932 0.000001000.00000 134 D60 -0.00257 0.00407 0.000001000.00000 135 D61 0.02468 0.02252 0.000001000.00000 136 D62 -0.05604 0.01720 0.000001000.00000 137 D63 -0.11192 0.04214 0.000001000.00000 138 D64 -0.02838 -0.09150 0.000001000.00000 139 D65 0.04263 -0.02825 0.000001000.00000 140 D66 -0.01325 -0.00331 0.000001000.00000 141 D67 0.07029 -0.13696 0.000001000.00000 142 D68 0.18893 -0.06312 0.000001000.00000 143 D69 0.09969 -0.02152 0.000001000.00000 144 D70 0.00052 -0.00850 0.000001000.00000 145 D71 -0.05846 0.03270 0.000001000.00000 146 D72 0.09337 -0.09190 0.000001000.00000 147 D73 0.05920 -0.05111 0.000001000.00000 148 D74 0.00021 -0.00992 0.000001000.00000 149 D75 0.15204 -0.13452 0.000001000.00000 150 D76 -0.09177 0.08268 0.000001000.00000 151 D77 -0.15076 0.12387 0.000001000.00000 152 D78 0.00107 -0.00073 0.000001000.00000 153 D79 0.05872 -0.00289 0.000001000.00000 154 D80 -0.04109 -0.00632 0.000001000.00000 155 D81 0.11159 -0.02576 0.000001000.00000 156 D82 0.01178 -0.02919 0.000001000.00000 157 D83 0.02123 0.10098 0.000001000.00000 158 D84 -0.07858 0.09755 0.000001000.00000 159 D85 -0.18846 0.05697 0.000001000.00000 160 D86 -0.09911 0.05966 0.000001000.00000 RFO step: Lambda0=3.799085901D-07 Lambda=-2.05996434D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08424825 RMS(Int)= 0.00302953 Iteration 2 RMS(Cart)= 0.00383236 RMS(Int)= 0.00069698 Iteration 3 RMS(Cart)= 0.00000612 RMS(Int)= 0.00069697 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58129 0.00394 0.00000 0.01526 0.01560 2.59688 R2 2.02918 0.00019 0.00000 0.00143 0.00143 2.03061 R3 2.87282 -0.00150 0.00000 -0.00913 -0.00918 2.86364 R4 4.27968 -0.00077 0.00000 -0.00018 -0.00037 4.27931 R5 2.60273 -0.00665 0.00000 -0.04367 -0.04338 2.55935 R6 2.02972 -0.00023 0.00000 -0.00106 -0.00106 2.02866 R7 2.87063 0.00058 0.00000 -0.00111 -0.00110 2.86953 R8 4.28233 -0.00092 0.00000 -0.00723 -0.00738 4.27495 R9 2.63590 0.00108 0.00000 0.00919 0.00983 2.64573 R10 2.02765 0.00004 0.00000 0.00018 0.00018 2.02783 R11 2.02784 0.00005 0.00000 -0.00065 -0.00065 2.02720 R12 2.03683 0.00044 0.00000 -0.00012 -0.00012 2.03671 R13 2.04985 0.00008 0.00000 0.00011 0.00011 2.04996 R14 2.94697 -0.00039 0.00000 -0.00457 -0.00464 2.94232 R15 2.04998 0.00006 0.00000 0.00025 0.00025 2.05023 R16 2.03901 0.00024 0.00000 0.00266 0.00266 2.04167 R17 2.80182 -0.00015 0.00000 -0.00567 -0.00589 2.79593 R18 2.63596 -0.00010 0.00000 0.00153 0.00150 2.63746 R19 2.25130 0.00015 0.00000 -0.00100 -0.00100 2.25030 R20 2.60027 -0.00167 0.00000 -0.01352 -0.01418 2.58609 R21 2.01083 -0.00013 0.00000 -0.00132 -0.00132 2.00951 R22 2.79978 -0.00014 0.00000 -0.00078 -0.00062 2.79917 R23 2.00948 -0.00007 0.00000 -0.00075 -0.00075 2.00873 R24 2.63677 -0.00051 0.00000 -0.00074 -0.00057 2.63620 R25 2.25107 0.00005 0.00000 -0.00027 -0.00027 2.25080 A1 2.08525 0.00090 0.00000 -0.00066 -0.00037 2.08488 A2 2.09350 -0.00057 0.00000 0.00769 0.00742 2.10092 A3 1.65269 -0.00085 0.00000 -0.02897 -0.02928 1.62341 A4 2.02884 -0.00030 0.00000 -0.00580 -0.00571 2.02313 A5 1.72093 0.00019 0.00000 0.01632 0.01721 1.73814 A6 1.70399 0.00063 0.00000 0.01066 0.00986 1.71385 A7 2.10375 -0.00111 0.00000 -0.01221 -0.01208 2.09168 A8 2.08359 0.00064 0.00000 -0.00856 -0.00903 2.07457 A9 1.63096 0.00070 0.00000 0.01808 0.01766 1.64862 A10 2.02106 0.00038 0.00000 0.01058 0.01068 2.03174 A11 1.71447 -0.00008 0.00000 -0.00135 -0.00048 1.71399 A12 1.73110 -0.00043 0.00000 0.00731 0.00672 1.73782 A13 2.07653 0.00051 0.00000 -0.00153 -0.00200 2.07453 A14 2.09932 -0.00092 0.00000 -0.00360 -0.00343 2.09589 A15 2.08397 0.00033 0.00000 0.00850 0.00865 2.09262 A16 2.08055 -0.00076 0.00000 -0.00102 -0.00183 2.07872 A17 2.09292 0.00073 0.00000 0.00260 0.00237 2.09529 A18 2.08595 -0.00006 0.00000 0.00925 0.00903 2.09498 A19 1.94316 -0.00018 0.00000 -0.00366 -0.00317 1.93999 A20 1.85458 0.00041 0.00000 0.00887 0.00934 1.86392 A21 1.96401 -0.00071 0.00000 -0.00392 -0.00556 1.95845 A22 1.85011 0.00002 0.00000 -0.00616 -0.00638 1.84373 A23 1.94711 0.00054 0.00000 -0.00514 -0.00512 1.94198 A24 1.89826 -0.00003 0.00000 0.01112 0.01203 1.91029 A25 1.96721 0.00069 0.00000 0.00202 0.00017 1.96738 A26 1.84475 -0.00020 0.00000 -0.00608 -0.00559 1.83916 A27 1.94506 -0.00005 0.00000 0.00013 0.00081 1.94587 A28 1.89543 -0.00009 0.00000 0.00357 0.00448 1.89991 A29 1.94793 -0.00048 0.00000 0.00129 0.00148 1.94941 A30 1.85630 0.00010 0.00000 -0.00144 -0.00173 1.85457 A31 1.86487 -0.00015 0.00000 -0.00621 -0.00789 1.85698 A32 2.28549 0.00039 0.00000 0.00706 0.00736 2.29285 A33 2.13188 -0.00020 0.00000 0.00116 0.00147 2.13335 A34 1.70352 -0.00060 0.00000 -0.02325 -0.02169 1.68182 A35 1.87325 0.00026 0.00000 -0.00667 -0.00936 1.86389 A36 1.59284 -0.00017 0.00000 0.01061 0.01166 1.60450 A37 1.88076 0.00037 0.00000 0.00685 0.00637 1.88713 A38 2.07748 0.00030 0.00000 0.00664 0.00670 2.08418 A39 2.20909 -0.00041 0.00000 -0.00493 -0.00456 2.20453 A40 1.87399 0.00010 0.00000 0.01178 0.00899 1.88298 A41 1.66227 0.00055 0.00000 0.03411 0.03548 1.69775 A42 1.59220 -0.00059 0.00000 -0.04949 -0.04827 1.54393 A43 1.88747 -0.00009 0.00000 -0.00383 -0.00429 1.88318 A44 2.20437 0.00047 0.00000 0.01140 0.01158 2.21595 A45 2.09449 -0.00038 0.00000 -0.00277 -0.00243 2.09206 A46 1.86158 0.00022 0.00000 0.00027 -0.00048 1.86110 A47 2.28801 -0.00005 0.00000 0.00187 0.00225 2.29026 A48 2.13349 -0.00017 0.00000 -0.00221 -0.00185 2.13163 A49 1.92490 -0.00036 0.00000 -0.00528 -0.00623 1.91867 D1 2.96216 -0.00020 0.00000 0.01643 0.01643 2.97859 D2 0.05413 0.00021 0.00000 -0.03720 -0.03700 0.01713 D3 -0.60244 -0.00021 0.00000 0.01830 0.01866 -0.58378 D4 2.77272 0.00020 0.00000 -0.03533 -0.03477 2.73795 D5 1.17080 -0.00010 0.00000 0.01482 0.01385 1.18465 D6 -1.73722 0.00031 0.00000 -0.03881 -0.03958 -1.77681 D7 2.75381 -0.00018 0.00000 -0.09768 -0.09806 2.65574 D8 -1.52268 -0.00002 0.00000 -0.10180 -0.10196 -1.62464 D9 0.55301 -0.00019 0.00000 -0.08480 -0.08445 0.46856 D10 -0.79760 0.00010 0.00000 -0.09479 -0.09479 -0.89239 D11 1.20910 0.00026 0.00000 -0.09892 -0.09869 1.11041 D12 -2.99840 0.00008 0.00000 -0.08192 -0.08118 -3.07958 D13 1.00970 0.00057 0.00000 -0.07186 -0.07128 0.93842 D14 3.01640 0.00073 0.00000 -0.07598 -0.07518 2.94122 D15 -1.19110 0.00056 0.00000 -0.05898 -0.05767 -1.24877 D16 -2.91585 0.00035 0.00000 -0.09627 -0.09576 -3.01161 D17 -0.97247 0.00057 0.00000 -0.09964 -0.09943 -1.07190 D18 1.28141 0.00013 0.00000 -0.10242 -0.10217 1.17924 D19 1.25933 -0.00042 0.00000 -0.09210 -0.09175 1.16758 D20 -3.08048 -0.00019 0.00000 -0.09547 -0.09542 3.10729 D21 -0.82660 -0.00063 0.00000 -0.09825 -0.09815 -0.92475 D22 -0.80244 -0.00030 0.00000 -0.09247 -0.09252 -0.89496 D23 1.14094 -0.00007 0.00000 -0.09585 -0.09619 1.04475 D24 -2.88837 -0.00052 0.00000 -0.09863 -0.09892 -2.98729 D25 -2.96051 0.00001 0.00000 -0.00072 -0.00047 -2.96098 D26 -0.05081 -0.00031 0.00000 0.01688 0.01692 -0.03389 D27 0.60374 0.00017 0.00000 0.02414 0.02378 0.62752 D28 -2.76975 -0.00015 0.00000 0.04175 0.04117 -2.72858 D29 -1.18624 0.00014 0.00000 0.00656 0.00739 -1.17885 D30 1.72346 -0.00018 0.00000 0.02417 0.02478 1.74824 D31 -0.58066 -0.00065 0.00000 -0.09123 -0.09149 -0.67215 D32 1.48714 -0.00050 0.00000 -0.08961 -0.08947 1.39767 D33 -2.78663 -0.00051 0.00000 -0.09468 -0.09427 -2.88090 D34 2.96418 -0.00014 0.00000 -0.06238 -0.06289 2.90129 D35 -1.25121 0.00001 0.00000 -0.06076 -0.06087 -1.31208 D36 0.75821 -0.00001 0.00000 -0.06584 -0.06567 0.69254 D37 1.15178 0.00008 0.00000 -0.06779 -0.06913 1.08265 D38 -3.06360 0.00022 0.00000 -0.06617 -0.06711 -3.13072 D39 -1.05419 0.00021 0.00000 -0.07124 -0.07191 -1.12610 D40 1.04472 0.00081 0.00000 -0.09156 -0.09178 0.95294 D41 2.97988 0.00094 0.00000 -0.08049 -0.08063 2.89924 D42 -1.20398 0.00052 0.00000 -0.08649 -0.08699 -1.29097 D43 -3.11728 -0.00019 0.00000 -0.10054 -0.10051 3.06540 D44 -1.18212 -0.00006 0.00000 -0.08946 -0.08936 -1.27148 D45 0.91720 -0.00048 0.00000 -0.09546 -0.09571 0.82149 D46 -1.05851 0.00008 0.00000 -0.08802 -0.08778 -1.14629 D47 0.87665 0.00020 0.00000 -0.07695 -0.07663 0.80002 D48 2.97598 -0.00021 0.00000 -0.08295 -0.08299 2.89299 D49 0.00489 -0.00012 0.00000 0.01008 0.01004 0.01493 D50 2.91386 -0.00042 0.00000 0.06260 0.06255 2.97642 D51 -2.90688 0.00036 0.00000 -0.00575 -0.00570 -2.91258 D52 0.00209 0.00006 0.00000 0.04676 0.04682 0.04891 D53 0.02107 -0.00041 0.00000 0.10650 0.10642 0.12749 D54 -2.01684 -0.00052 0.00000 0.11053 0.11035 -1.90648 D55 2.22551 -0.00032 0.00000 0.10934 0.10885 2.33435 D56 -2.17759 -0.00004 0.00000 0.11861 0.11900 -2.05860 D57 2.06768 -0.00014 0.00000 0.12263 0.12293 2.19061 D58 0.02684 0.00006 0.00000 0.12145 0.12142 0.14826 D59 2.07104 -0.00035 0.00000 0.12230 0.12243 2.19348 D60 0.03313 -0.00046 0.00000 0.12632 0.12637 0.15950 D61 -2.00771 -0.00025 0.00000 0.12514 0.12486 -1.88285 D62 1.87878 0.00033 0.00000 -0.09860 -0.10073 1.77805 D63 -0.05847 0.00020 0.00000 -0.08402 -0.08372 -0.14219 D64 -2.73392 -0.00015 0.00000 -0.09832 -0.09846 -2.83238 D65 -1.21592 -0.00071 0.00000 -0.14886 -0.15076 -1.36668 D66 3.13002 -0.00085 0.00000 -0.13429 -0.13375 2.99627 D67 0.45457 -0.00120 0.00000 -0.14858 -0.14850 0.30608 D68 0.09568 0.00000 0.00000 0.08824 0.08724 0.18291 D69 -3.08775 0.00095 0.00000 0.13329 0.13185 -2.95590 D70 -0.04172 0.00072 0.00000 0.11546 0.11542 0.07371 D71 -1.81718 0.00010 0.00000 0.07399 0.07356 -1.74362 D72 1.78966 0.00025 0.00000 0.06474 0.06393 1.85359 D73 1.77711 0.00029 0.00000 0.08933 0.08978 1.86689 D74 0.00165 -0.00033 0.00000 0.04786 0.04792 0.04957 D75 -2.67470 -0.00017 0.00000 0.03861 0.03829 -2.63641 D76 -1.87579 0.00094 0.00000 0.10940 0.11003 -1.76576 D77 2.63194 0.00032 0.00000 0.06793 0.06816 2.70010 D78 -0.04441 0.00048 0.00000 0.05867 0.05853 0.01412 D79 -1.86798 0.00006 0.00000 -0.01983 -0.01764 -1.88562 D80 1.25745 -0.00027 0.00000 -0.02432 -0.02253 1.23492 D81 0.05567 0.00036 0.00000 0.00505 0.00486 0.06053 D82 -3.10209 0.00003 0.00000 0.00056 -0.00003 -3.10211 D83 2.76654 0.00048 0.00000 0.01810 0.01815 2.78469 D84 -0.39121 0.00015 0.00000 0.01362 0.01326 -0.37796 D85 -0.09450 -0.00021 0.00000 -0.05984 -0.05924 -0.15374 D86 3.06149 0.00008 0.00000 -0.05589 -0.05494 3.00655 Item Value Threshold Converged? Maximum Force 0.006651 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.446037 0.001800 NO RMS Displacement 0.084049 0.001200 NO Predicted change in Energy=-1.170591D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.030206 1.349472 0.037335 2 6 0 -1.047624 -1.371986 -0.026794 3 6 0 -1.943047 -0.700675 -0.789570 4 6 0 -1.945754 0.698944 -0.754527 5 1 0 -0.924557 2.415738 -0.043780 6 1 0 -0.916283 -2.428767 -0.162480 7 1 0 -2.497425 -1.217788 -1.549020 8 1 0 -2.537039 1.252493 -1.457911 9 6 0 -0.578059 0.736883 1.347544 10 1 0 0.418343 1.058095 1.603705 11 1 0 -1.223111 1.139815 2.121061 12 6 0 -0.686123 -0.816351 1.339367 13 1 0 -1.497233 -1.114879 1.995161 14 1 0 0.206845 -1.280866 1.731933 15 6 0 1.779159 1.207650 -0.345913 16 6 0 0.719568 0.698485 -1.244279 17 6 0 0.750190 -0.669149 -1.206395 18 6 0 1.786276 -1.074374 -0.228419 19 8 0 2.280178 0.100059 0.339771 20 1 0 0.392577 1.298692 -2.058906 21 1 0 0.465553 -1.336637 -1.983158 22 8 0 2.198635 2.307840 -0.168030 23 8 0 2.178352 -2.150285 0.099217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.722269 0.000000 3 C 2.391684 1.354351 0.000000 4 C 1.374212 2.371705 1.400061 0.000000 5 H 1.074553 3.789761 3.362374 2.120232 0.000000 6 H 3.785234 1.073521 2.105656 3.345581 4.845966 7 H 3.355604 2.107812 1.073082 2.146957 4.235820 8 H 2.125020 3.339812 2.148109 1.072745 2.439878 9 C 1.515371 2.560591 2.914965 2.508133 2.207804 10 H 2.153302 3.273054 3.794364 3.358453 2.522059 11 H 2.103112 3.309566 3.518165 2.997596 2.530543 12 C 2.550386 1.518489 2.474997 2.875271 3.523683 13 H 3.181858 2.087237 2.850446 3.324441 4.117098 14 H 3.364616 2.162202 3.364021 3.838726 4.254187 15 C 2.838931 3.840191 4.206347 3.781630 2.976716 16 C 2.264515 2.981960 3.042027 2.709945 2.663325 17 C 2.965048 2.262206 2.725484 3.056793 3.697699 18 C 3.725349 2.856609 3.789774 4.165273 4.423074 19 O 3.551218 3.657261 4.444347 4.406207 3.972380 20 H 2.533993 3.651873 3.326232 2.743883 2.653934 21 H 3.678977 2.473522 2.762327 3.386374 4.446786 22 O 3.374324 4.909100 5.156647 4.484249 3.127524 23 O 4.748365 3.320926 4.458390 5.084805 5.522414 6 7 8 9 10 6 H 0.000000 7 H 2.426721 0.000000 8 H 4.225715 2.472278 0.000000 9 C 3.523621 3.986827 3.460352 0.000000 10 H 4.130235 4.860146 4.259761 1.077781 0.000000 11 H 4.247762 4.544410 3.814202 1.084792 1.722993 12 C 2.215491 3.432892 3.940910 1.557010 2.191636 13 H 2.592146 3.684046 4.313856 2.166405 2.923095 14 H 2.483524 4.252259 4.911407 2.198895 2.352002 15 C 4.530186 5.061560 4.457367 2.940390 2.382268 16 C 3.691342 3.756863 3.310295 2.898768 2.886359 17 C 2.638777 3.311405 3.815999 3.203713 3.315141 18 C 3.023665 4.484936 5.061325 3.369627 3.126554 19 O 4.106651 5.303748 5.269283 3.096881 2.445770 20 H 4.382179 3.865846 2.990983 3.586316 3.670595 21 H 2.533197 2.996972 3.999380 4.059826 4.313068 22 O 5.669055 6.032426 5.020375 3.531982 2.805413 23 O 3.118141 5.044713 6.019839 4.182327 3.956617 11 12 13 14 15 11 H 0.000000 12 C 2.173934 0.000000 13 H 2.274784 1.084936 0.000000 14 H 2.838291 1.080404 1.732259 0.000000 15 C 3.886410 3.607543 4.648604 3.603101 0.000000 16 C 3.910790 3.308462 4.323941 3.610894 1.479541 17 C 4.270624 2.926699 3.936947 3.050114 2.306855 18 C 4.413513 2.938925 3.965776 2.525910 2.285057 19 O 4.065356 3.261586 4.299445 2.853732 1.395686 20 H 4.484173 4.145510 5.082535 4.589017 2.205729 21 H 5.082225 3.554746 4.441703 3.724506 3.298413 22 O 4.279317 4.511612 5.482138 4.522820 1.190806 23 O 5.146121 3.394490 4.263402 2.703422 3.410751 16 17 18 19 20 16 C 0.000000 17 C 1.368502 0.000000 18 C 2.304965 1.481255 0.000000 19 O 2.302788 2.307200 1.395017 0.000000 20 H 1.063385 2.174180 3.305226 3.279239 0.000000 21 H 2.179952 1.062976 2.211832 3.279170 2.637427 22 O 2.436385 3.469677 3.407793 2.266893 2.802791 23 O 3.471098 2.436807 1.191072 2.265454 4.443188 21 22 23 21 H 0.000000 22 O 4.424983 0.000000 23 O 2.816378 4.466173 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 1.243015 -1.434344 0.226160 2 6 0 1.510073 1.263654 -0.019267 3 6 0 2.338942 0.463593 -0.731406 4 6 0 2.213216 -0.924894 -0.603074 5 1 0 1.039813 -2.489459 0.215856 6 1 0 1.476086 2.316583 -0.225745 7 1 0 2.937302 0.875771 -1.521077 8 1 0 2.750131 -1.576098 -1.265220 9 6 0 0.850983 -0.696675 1.490480 10 1 0 -0.170310 -0.907332 1.762872 11 1 0 1.457491 -1.104444 2.292133 12 6 0 1.101154 0.836073 1.379221 13 1 0 1.937231 1.102139 2.017398 14 1 0 0.255189 1.405704 1.735785 15 6 0 -1.542047 -1.061471 -0.178720 16 6 0 -0.441547 -0.712796 -1.104122 17 6 0 -0.346444 0.651346 -1.157687 18 6 0 -1.339482 1.214322 -0.213732 19 8 0 -1.938247 0.130738 0.429230 20 1 0 -0.172260 -1.393561 -1.875376 21 1 0 -0.002909 1.236503 -1.975912 22 8 0 -2.060472 -2.104203 0.070203 23 8 0 -1.630648 2.341133 0.039589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2077870 0.8936364 0.6842002 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 824.0940707368 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998313 0.033998 -0.004039 0.046898 Ang= 6.66 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) = -605.602324972 A.U. after 14 cycles NFock= 14 Conv=0.82D-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 -0.005749600 -0.000489885 -0.005422470 2 6 0.007242527 -0.007552919 0.008246833 3 6 -0.009569343 0.008476806 -0.008179844 4 6 -0.002804493 0.001797810 0.007427504 5 1 0.000822813 -0.000238098 -0.000344031 6 1 0.000355823 -0.000520391 0.001140480 7 1 0.000559289 0.001364342 -0.001600924 8 1 0.002303425 -0.000496755 -0.002341045 9 6 0.003602414 -0.000253138 0.000507030 10 1 0.000096848 -0.000664862 0.000938313 11 1 -0.001704206 -0.001526944 -0.000818617 12 6 0.001671927 -0.000642942 0.001649653 13 1 -0.000024334 0.000445320 0.000479185 14 1 0.000577791 0.000669080 -0.001115003 15 6 0.001065808 0.000630410 0.000384247 16 6 0.000532510 0.003724965 -0.002934439 17 6 0.000766373 -0.004183462 0.000497403 18 6 -0.000936181 -0.001049754 0.001711094 19 8 0.002859340 0.000130630 -0.000998032 20 1 -0.000178959 0.000157223 0.000211610 21 1 0.000482126 0.000377264 -0.000434115 22 8 -0.001631499 0.000391373 0.000924249 23 8 -0.000340396 -0.000546074 0.000070919 ------------------------------------------------------------------- Cartesian Forces: Max 0.009569343 RMS 0.003059059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014664386 RMS 0.001451864 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 27 30 31 35 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 --- -0.06844 0.00017 0.00179 0.00988 0.01551 Eigenvalues --- 0.01695 0.01859 0.01970 0.02322 0.02580 Eigenvalues --- 0.02674 0.02892 0.03348 0.03545 0.04444 Eigenvalues --- 0.04721 0.05163 0.05323 0.05510 0.06353 Eigenvalues --- 0.07016 0.07262 0.07404 0.07573 0.08348 Eigenvalues --- 0.08835 0.09134 0.09699 0.10227 0.10777 Eigenvalues --- 0.11535 0.12988 0.13200 0.14605 0.15625 Eigenvalues --- 0.16043 0.20384 0.22027 0.23310 0.25003 Eigenvalues --- 0.25839 0.26002 0.27996 0.29455 0.30303 Eigenvalues --- 0.31839 0.34078 0.35674 0.35771 0.35826 Eigenvalues --- 0.35852 0.35885 0.35945 0.36010 0.36094 Eigenvalues --- 0.37056 0.37080 0.41593 0.48244 0.58358 Eigenvalues --- 0.58394 1.10353 1.111861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R1 R20 1 0.56969 0.55562 0.17450 -0.16920 -0.16483 D67 D75 D77 D28 R5 1 -0.13952 -0.13552 0.12367 -0.12127 -0.11909 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02391 -0.16920 0.00027 -0.06844 2 R2 0.00076 -0.00123 -0.00092 0.00017 3 R3 0.00541 0.01278 0.00010 0.00179 4 R4 -0.43739 0.55562 0.00126 0.00988 5 R5 0.02780 -0.11909 -0.00088 0.01551 6 R6 0.00091 0.00096 -0.00044 0.01695 7 R7 0.00031 0.00026 0.00146 0.01859 8 R8 -0.44236 0.56969 -0.00256 0.01970 9 R9 -0.21568 0.17450 0.00100 0.02322 10 R10 -0.00027 0.00162 -0.00109 0.02580 11 R11 -0.00022 0.00293 0.00073 0.02674 12 R12 0.00080 -0.00263 0.00094 0.02892 13 R13 -0.00049 0.00038 0.00061 0.03348 14 R14 -0.24276 -0.01195 -0.00124 0.03545 15 R15 -0.00052 0.00066 0.00051 0.04444 16 R16 0.00041 -0.00092 -0.00042 0.04721 17 R17 0.00084 0.01170 0.00112 0.05163 18 R18 0.06228 -0.00799 0.00083 0.05323 19 R19 -0.00021 -0.00994 0.00076 0.05510 20 R20 0.01235 -0.16483 -0.00016 0.06353 21 R21 0.00256 -0.00264 0.00053 0.07016 22 R22 0.00322 0.00904 0.00070 0.07262 23 R23 0.00262 -0.00443 -0.00015 0.07404 24 R24 0.06417 -0.00718 -0.00035 0.07573 25 R25 -0.00025 -0.01043 -0.00063 0.08348 26 A1 0.05634 -0.00048 -0.00146 0.08835 27 A2 -0.14029 0.03365 -0.00064 0.09134 28 A3 0.00113 -0.02718 0.00120 0.09699 29 A4 0.05058 0.00967 0.00013 0.10227 30 A5 0.04562 -0.02134 0.00035 0.10777 31 A6 0.03146 -0.05624 -0.00071 0.11535 32 A7 0.05241 0.01195 -0.00230 0.12988 33 A8 -0.13603 0.02978 -0.00061 0.13200 34 A9 0.00352 -0.04324 -0.00020 0.14605 35 A10 0.05035 0.00378 0.00027 0.15625 36 A11 0.04581 -0.01520 0.00173 0.16043 37 A12 0.02632 -0.04578 -0.00096 0.20384 38 A13 0.04657 0.00802 -0.00154 0.22027 39 A14 -0.00785 0.01390 -0.00078 0.23310 40 A15 -0.03865 -0.02489 -0.00005 0.25003 41 A16 0.04545 0.01075 0.00092 0.25839 42 A17 -0.00644 0.00889 -0.00124 0.26002 43 A18 -0.03915 -0.01967 0.00012 0.27996 44 A19 -0.00192 0.01813 -0.00019 0.29455 45 A20 -0.00378 -0.01225 -0.00128 0.30303 46 A21 0.05233 0.01663 -0.00778 0.31839 47 A22 0.00254 -0.01093 -0.00397 0.34078 48 A23 -0.04274 0.00411 -0.00134 0.35674 49 A24 -0.00807 -0.01900 0.00220 0.35771 50 A25 0.04538 0.01475 0.00019 0.35826 51 A26 0.00441 -0.01114 0.00023 0.35852 52 A27 -0.00413 0.01264 0.00009 0.35885 53 A28 -0.00589 -0.01370 0.00082 0.35945 54 A29 -0.04023 0.00533 -0.00020 0.36010 55 A30 0.00049 -0.01149 -0.00076 0.36094 56 A31 -0.06550 0.01005 0.00077 0.37056 57 A32 0.00844 0.01241 0.00005 0.37080 58 A33 0.05733 -0.02259 -0.01268 0.41593 59 A34 0.02944 -0.03713 0.00485 0.48244 60 A35 0.03605 -0.01194 0.00261 0.58358 61 A36 0.03139 -0.07781 0.00417 0.58394 62 A37 0.02868 0.01578 0.00037 1.10353 63 A38 -0.12621 0.00537 0.00034 1.11186 64 A39 0.04296 0.04172 0.000001000.00000 65 A40 0.02985 -0.01077 0.000001000.00000 66 A41 0.03177 -0.04182 0.000001000.00000 67 A42 0.03526 -0.06687 0.000001000.00000 68 A43 0.02702 0.01672 0.000001000.00000 69 A44 0.04592 0.03669 0.000001000.00000 70 A45 -0.12445 0.00108 0.000001000.00000 71 A46 -0.06339 0.00874 0.000001000.00000 72 A47 0.00623 0.01301 0.000001000.00000 73 A48 0.05538 -0.02172 0.000001000.00000 74 A49 0.03827 -0.03984 0.000001000.00000 75 D1 0.01105 -0.00530 0.000001000.00000 76 D2 0.01597 -0.00305 0.000001000.00000 77 D3 -0.06648 0.11233 0.000001000.00000 78 D4 -0.06156 0.11458 0.000001000.00000 79 D5 -0.05293 0.03566 0.000001000.00000 80 D6 -0.04801 0.03791 0.000001000.00000 81 D7 0.04573 -0.06731 0.000001000.00000 82 D8 0.04562 -0.07795 0.000001000.00000 83 D9 0.06381 -0.09948 0.000001000.00000 84 D10 -0.02574 0.04373 0.000001000.00000 85 D11 -0.02585 0.03308 0.000001000.00000 86 D12 -0.00767 0.01156 0.000001000.00000 87 D13 0.05765 -0.00847 0.000001000.00000 88 D14 0.05754 -0.01912 0.000001000.00000 89 D15 0.07572 -0.04064 0.000001000.00000 90 D16 0.01556 -0.00877 0.000001000.00000 91 D17 0.06558 -0.00830 0.000001000.00000 92 D18 0.13554 0.00114 0.000001000.00000 93 D19 -0.04989 0.00134 0.000001000.00000 94 D20 0.00014 0.00181 0.000001000.00000 95 D21 0.07009 0.01124 0.000001000.00000 96 D22 -0.12280 0.01176 0.000001000.00000 97 D23 -0.07278 0.01223 0.000001000.00000 98 D24 -0.00282 0.02167 0.000001000.00000 99 D25 -0.01173 0.01109 0.000001000.00000 100 D26 -0.01606 -0.00764 0.000001000.00000 101 D27 0.05837 -0.10255 0.000001000.00000 102 D28 0.05403 -0.12127 0.000001000.00000 103 D29 0.05465 -0.03038 0.000001000.00000 104 D30 0.05031 -0.04910 0.000001000.00000 105 D31 -0.04460 0.09793 0.000001000.00000 106 D32 -0.02440 0.08233 0.000001000.00000 107 D33 -0.02335 0.06866 0.000001000.00000 108 D34 0.02048 -0.01364 0.000001000.00000 109 D35 0.04067 -0.02924 0.000001000.00000 110 D36 0.04172 -0.04290 0.000001000.00000 111 D37 -0.06217 0.02821 0.000001000.00000 112 D38 -0.04197 0.01261 0.000001000.00000 113 D39 -0.04092 -0.00106 0.000001000.00000 114 D40 -0.05362 0.00699 0.000001000.00000 115 D41 -0.00383 0.00565 0.000001000.00000 116 D42 -0.12341 -0.00386 0.000001000.00000 117 D43 0.00904 0.00724 0.000001000.00000 118 D44 0.05883 0.00590 0.000001000.00000 119 D45 -0.06075 -0.00361 0.000001000.00000 120 D46 0.08088 -0.00468 0.000001000.00000 121 D47 0.13067 -0.00602 0.000001000.00000 122 D48 0.01109 -0.01552 0.000001000.00000 123 D49 -0.00391 -0.00311 0.000001000.00000 124 D50 -0.00539 -0.00236 0.000001000.00000 125 D51 -0.00342 0.01071 0.000001000.00000 126 D52 -0.00490 0.01146 0.000001000.00000 127 D53 -0.00563 0.00537 0.000001000.00000 128 D54 -0.03413 0.01916 0.000001000.00000 129 D55 -0.00749 0.03862 0.000001000.00000 130 D56 -0.01000 -0.03454 0.000001000.00000 131 D57 -0.03850 -0.02075 0.000001000.00000 132 D58 -0.01186 -0.00129 0.000001000.00000 133 D59 0.01691 -0.01200 0.000001000.00000 134 D60 -0.01158 0.00179 0.000001000.00000 135 D61 0.01506 0.02125 0.000001000.00000 136 D62 -0.04477 0.01564 0.000001000.00000 137 D63 -0.10194 0.03920 0.000001000.00000 138 D64 -0.01275 -0.09522 0.000001000.00000 139 D65 0.05445 -0.02866 0.000001000.00000 140 D66 -0.00272 -0.00510 0.000001000.00000 141 D67 0.08647 -0.13952 0.000001000.00000 142 D68 0.17879 -0.06231 0.000001000.00000 143 D69 0.09085 -0.02308 0.000001000.00000 144 D70 -0.00174 -0.01425 0.000001000.00000 145 D71 -0.06117 0.03052 0.000001000.00000 146 D72 0.09315 -0.09517 0.000001000.00000 147 D73 0.05679 -0.05460 0.000001000.00000 148 D74 -0.00264 -0.00983 0.000001000.00000 149 D75 0.15167 -0.13552 0.000001000.00000 150 D76 -0.09653 0.07889 0.000001000.00000 151 D77 -0.15597 0.12367 0.000001000.00000 152 D78 -0.00165 -0.00202 0.000001000.00000 153 D79 0.05845 -0.00040 0.000001000.00000 154 D80 -0.04090 0.00084 0.000001000.00000 155 D81 0.11057 -0.02426 0.000001000.00000 156 D82 0.01121 -0.02302 0.000001000.00000 157 D83 0.01792 0.10147 0.000001000.00000 158 D84 -0.08144 0.10271 0.000001000.00000 159 D85 -0.18254 0.05514 0.000001000.00000 160 D86 -0.09374 0.05357 0.000001000.00000 RFO step: Lambda0=1.099198605D-06 Lambda=-2.09840132D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03349554 RMS(Int)= 0.00082289 Iteration 2 RMS(Cart)= 0.00094334 RMS(Int)= 0.00019275 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00019275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59688 -0.00298 0.00000 -0.00711 -0.00700 2.58989 R2 2.03061 -0.00013 0.00000 -0.00093 -0.00093 2.02968 R3 2.86364 0.00339 0.00000 0.00683 0.00683 2.87046 R4 4.27931 0.00140 0.00000 -0.01157 -0.01153 4.26778 R5 2.55935 0.01466 0.00000 0.02359 0.02359 2.58294 R6 2.02866 0.00041 0.00000 0.00065 0.00065 2.02931 R7 2.86953 -0.00003 0.00000 -0.00027 -0.00032 2.86921 R8 4.27495 0.00090 0.00000 0.00191 0.00185 4.27680 R9 2.64573 -0.00147 0.00000 -0.00409 -0.00398 2.64175 R10 2.02783 0.00019 0.00000 0.00002 0.00002 2.02785 R11 2.02720 0.00001 0.00000 0.00071 0.00071 2.02790 R12 2.03671 0.00011 0.00000 0.00131 0.00131 2.03802 R13 2.04996 -0.00014 0.00000 -0.00030 -0.00030 2.04966 R14 2.94232 -0.00063 0.00000 0.00249 0.00242 2.94475 R15 2.05023 0.00019 0.00000 -0.00029 -0.00029 2.04994 R16 2.04167 -0.00022 0.00000 -0.00248 -0.00248 2.03919 R17 2.79593 0.00111 0.00000 0.00280 0.00271 2.79863 R18 2.63746 0.00152 0.00000 -0.00006 -0.00012 2.63734 R19 2.25030 -0.00008 0.00000 0.00041 0.00041 2.25071 R20 2.58609 0.00373 0.00000 0.00809 0.00805 2.59415 R21 2.00951 -0.00002 0.00000 -0.00027 -0.00027 2.00924 R22 2.79917 0.00081 0.00000 0.00130 0.00140 2.80057 R23 2.00873 -0.00005 0.00000 0.00082 0.00082 2.00955 R24 2.63620 0.00153 0.00000 0.00221 0.00226 2.63846 R25 2.25080 0.00040 0.00000 0.00014 0.00014 2.25094 A1 2.08488 -0.00090 0.00000 0.00921 0.00924 2.09412 A2 2.10092 0.00076 0.00000 -0.00845 -0.00865 2.09227 A3 1.62341 0.00202 0.00000 0.01145 0.01166 1.63507 A4 2.02313 0.00025 0.00000 -0.00024 -0.00006 2.02307 A5 1.73814 -0.00040 0.00000 -0.02175 -0.02174 1.71640 A6 1.71385 -0.00194 0.00000 0.00849 0.00833 1.72218 A7 2.09168 0.00127 0.00000 0.00190 0.00191 2.09358 A8 2.07457 -0.00068 0.00000 0.00869 0.00846 2.08303 A9 1.64862 -0.00027 0.00000 0.00246 0.00263 1.65125 A10 2.03174 -0.00033 0.00000 -0.00446 -0.00436 2.02738 A11 1.71399 -0.00009 0.00000 0.00252 0.00250 1.71649 A12 1.73782 -0.00019 0.00000 -0.01907 -0.01922 1.71860 A13 2.07453 -0.00163 0.00000 0.00205 0.00199 2.07651 A14 2.09589 0.00210 0.00000 0.00054 0.00041 2.09631 A15 2.09262 -0.00057 0.00000 -0.00779 -0.00790 2.08472 A16 2.07872 0.00108 0.00000 -0.00093 -0.00134 2.07738 A17 2.09529 -0.00043 0.00000 -0.00013 -0.00083 2.09446 A18 2.09498 -0.00090 0.00000 -0.00884 -0.00943 2.08555 A19 1.93999 0.00045 0.00000 0.00424 0.00445 1.94444 A20 1.86392 -0.00077 0.00000 -0.01092 -0.01070 1.85322 A21 1.95845 0.00170 0.00000 0.00743 0.00660 1.96505 A22 1.84373 0.00082 0.00000 0.00932 0.00923 1.85296 A23 1.94198 -0.00122 0.00000 0.00279 0.00289 1.94488 A24 1.91029 -0.00106 0.00000 -0.01385 -0.01353 1.89676 A25 1.96738 -0.00089 0.00000 -0.00213 -0.00299 1.96440 A26 1.83916 0.00075 0.00000 0.01051 0.01074 1.84990 A27 1.94587 0.00002 0.00000 -0.00321 -0.00292 1.94295 A28 1.89991 -0.00053 0.00000 -0.00428 -0.00397 1.89593 A29 1.94941 0.00049 0.00000 -0.00220 -0.00203 1.94738 A30 1.85457 0.00023 0.00000 0.00229 0.00216 1.85672 A31 1.85698 0.00036 0.00000 0.00401 0.00338 1.86035 A32 2.29285 -0.00081 0.00000 -0.00419 -0.00395 2.28890 A33 2.13335 0.00046 0.00000 0.00023 0.00047 2.13382 A34 1.68182 0.00056 0.00000 -0.00767 -0.00749 1.67434 A35 1.86389 -0.00016 0.00000 0.00469 0.00459 1.86848 A36 1.60450 -0.00070 0.00000 -0.01210 -0.01208 1.59242 A37 1.88713 -0.00082 0.00000 0.00111 0.00077 1.88790 A38 2.08418 0.00016 0.00000 0.00307 0.00308 2.08726 A39 2.20453 0.00086 0.00000 0.00339 0.00356 2.20809 A40 1.88298 -0.00016 0.00000 -0.00372 -0.00387 1.87912 A41 1.69775 -0.00062 0.00000 0.00809 0.00825 1.70600 A42 1.54393 0.00071 0.00000 0.01476 0.01483 1.55876 A43 1.88318 0.00043 0.00000 -0.00034 -0.00059 1.88259 A44 2.21595 -0.00053 0.00000 -0.00512 -0.00503 2.21093 A45 2.09206 0.00009 0.00000 -0.00356 -0.00364 2.08842 A46 1.86110 -0.00028 0.00000 0.00247 0.00217 1.86328 A47 2.29026 -0.00031 0.00000 -0.00234 -0.00219 2.28807 A48 2.13163 0.00059 0.00000 -0.00012 0.00003 2.13166 A49 1.91867 0.00051 0.00000 0.00492 0.00428 1.92296 D1 2.97859 -0.00021 0.00000 -0.02045 -0.02024 2.95834 D2 0.01713 0.00143 0.00000 0.04270 0.04284 0.05997 D3 -0.58378 0.00015 0.00000 -0.01907 -0.01879 -0.60257 D4 2.73795 0.00178 0.00000 0.04408 0.04429 2.78224 D5 1.18465 -0.00077 0.00000 -0.00360 -0.00356 1.18109 D6 -1.77681 0.00087 0.00000 0.05954 0.05953 -1.71728 D7 2.65574 0.00057 0.00000 0.07500 0.07498 2.73072 D8 -1.62464 0.00134 0.00000 0.08206 0.08214 -1.54251 D9 0.46856 0.00053 0.00000 0.06236 0.06251 0.53106 D10 -0.89239 0.00064 0.00000 0.07862 0.07864 -0.81375 D11 1.11041 0.00141 0.00000 0.08568 0.08580 1.19621 D12 -3.07958 0.00060 0.00000 0.06597 0.06617 -3.01341 D13 0.93842 -0.00080 0.00000 0.05822 0.05821 0.99662 D14 2.94122 -0.00003 0.00000 0.06528 0.06536 3.00658 D15 -1.24877 -0.00084 0.00000 0.04557 0.04573 -1.20304 D16 -3.01161 -0.00047 0.00000 0.00988 0.01000 -3.00161 D17 -1.07190 -0.00117 0.00000 0.00936 0.00915 -1.06276 D18 1.17924 -0.00058 0.00000 0.00936 0.00929 1.18853 D19 1.16758 0.00007 0.00000 0.00132 0.00150 1.16908 D20 3.10729 -0.00064 0.00000 0.00081 0.00065 3.10793 D21 -0.92475 -0.00005 0.00000 0.00080 0.00079 -0.92396 D22 -0.89496 0.00043 0.00000 0.00482 0.00490 -0.89006 D23 1.04475 -0.00028 0.00000 0.00430 0.00405 1.04880 D24 -2.98729 0.00031 0.00000 0.00429 0.00419 -2.98310 D25 -2.96098 -0.00017 0.00000 0.00065 0.00051 -2.96047 D26 -0.03389 -0.00074 0.00000 -0.02761 -0.02764 -0.06152 D27 0.62752 -0.00072 0.00000 -0.01340 -0.01362 0.61389 D28 -2.72858 -0.00128 0.00000 -0.04165 -0.04177 -2.77035 D29 -1.17885 -0.00019 0.00000 0.00546 0.00542 -1.17342 D30 1.74824 -0.00076 0.00000 -0.02279 -0.02273 1.72552 D31 -0.67215 0.00116 0.00000 0.05923 0.05913 -0.61302 D32 1.39767 0.00050 0.00000 0.05947 0.05942 1.45709 D33 -2.88090 0.00120 0.00000 0.06652 0.06658 -2.81431 D34 2.90129 0.00022 0.00000 0.04420 0.04409 2.94538 D35 -1.31208 -0.00044 0.00000 0.04445 0.04438 -1.26770 D36 0.69254 0.00026 0.00000 0.05149 0.05154 0.74408 D37 1.08265 0.00054 0.00000 0.05322 0.05300 1.13565 D38 -3.13072 -0.00012 0.00000 0.05346 0.05329 -3.07742 D39 -1.12610 0.00058 0.00000 0.06050 0.06046 -1.06564 D40 0.95294 -0.00119 0.00000 0.00299 0.00308 0.95601 D41 2.89924 -0.00101 0.00000 0.00485 0.00467 2.90392 D42 -1.29097 -0.00085 0.00000 0.00355 0.00352 -1.28745 D43 3.06540 0.00004 0.00000 0.00592 0.00605 3.07145 D44 -1.27148 0.00021 0.00000 0.00778 0.00765 -1.26383 D45 0.82149 0.00037 0.00000 0.00647 0.00650 0.82799 D46 -1.14629 -0.00039 0.00000 -0.00296 -0.00268 -1.14896 D47 0.80002 -0.00021 0.00000 -0.00111 -0.00108 0.79894 D48 2.89299 -0.00005 0.00000 -0.00241 -0.00223 2.89076 D49 0.01493 0.00065 0.00000 -0.00301 -0.00302 0.01191 D50 2.97642 -0.00094 0.00000 -0.06523 -0.06487 2.91154 D51 -2.91258 0.00088 0.00000 0.02415 0.02391 -2.88866 D52 0.04891 -0.00070 0.00000 -0.03807 -0.03794 0.01097 D53 0.12749 0.00050 0.00000 -0.07396 -0.07398 0.05351 D54 -1.90648 0.00044 0.00000 -0.08294 -0.08294 -1.98942 D55 2.33435 0.00020 0.00000 -0.08180 -0.08194 2.25242 D56 -2.05860 -0.00046 0.00000 -0.08742 -0.08732 -2.14591 D57 2.19061 -0.00052 0.00000 -0.09640 -0.09627 2.09434 D58 0.14826 -0.00076 0.00000 -0.09526 -0.09527 0.05299 D59 2.19348 -0.00010 0.00000 -0.09202 -0.09203 2.10145 D60 0.15950 -0.00016 0.00000 -0.10100 -0.10098 0.05852 D61 -1.88285 -0.00040 0.00000 -0.09986 -0.09998 -1.98283 D62 1.77805 0.00060 0.00000 0.05753 0.05742 1.83546 D63 -0.14219 0.00074 0.00000 0.05519 0.05519 -0.08700 D64 -2.83238 0.00014 0.00000 0.03957 0.03956 -2.79282 D65 -1.36668 0.00080 0.00000 0.07673 0.07661 -1.29007 D66 2.99627 0.00094 0.00000 0.07439 0.07438 3.07065 D67 0.30608 0.00034 0.00000 0.05877 0.05876 0.36483 D68 0.18291 -0.00096 0.00000 -0.06268 -0.06277 0.12014 D69 -2.95590 -0.00113 0.00000 -0.07970 -0.07985 -3.03575 D70 0.07371 -0.00098 0.00000 -0.01309 -0.01309 0.06062 D71 -1.74362 -0.00039 0.00000 -0.02054 -0.02056 -1.76417 D72 1.85359 -0.00043 0.00000 0.00112 0.00111 1.85470 D73 1.86689 -0.00073 0.00000 -0.01936 -0.01933 1.84756 D74 0.04957 -0.00014 0.00000 -0.02681 -0.02679 0.02277 D75 -2.63641 -0.00018 0.00000 -0.00515 -0.00513 -2.64154 D76 -1.76576 -0.00035 0.00000 -0.00254 -0.00256 -1.76832 D77 2.70010 0.00024 0.00000 -0.00999 -0.01002 2.69008 D78 0.01412 0.00020 0.00000 0.01167 0.01165 0.02577 D79 -1.88562 -0.00021 0.00000 -0.01020 -0.01003 -1.89565 D80 1.23492 0.00025 0.00000 -0.00920 -0.00907 1.22585 D81 0.06053 -0.00052 0.00000 -0.01110 -0.01110 0.04943 D82 -3.10211 -0.00006 0.00000 -0.01010 -0.01014 -3.11225 D83 2.78469 -0.00069 0.00000 -0.03151 -0.03147 2.75321 D84 -0.37796 -0.00022 0.00000 -0.03051 -0.03051 -0.40847 D85 -0.15374 0.00097 0.00000 0.04689 0.04696 -0.10677 D86 3.00655 0.00057 0.00000 0.04604 0.04614 3.05270 Item Value Threshold Converged? Maximum Force 0.014664 0.000450 NO RMS Force 0.001452 0.000300 NO Maximum Displacement 0.148082 0.001800 NO RMS Displacement 0.033456 0.001200 NO Predicted change in Energy=-1.267320D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028204 1.355998 0.024716 2 6 0 -1.055353 -1.368687 -0.014097 3 6 0 -1.961007 -0.687664 -0.778448 4 6 0 -1.952830 0.710051 -0.753816 5 1 0 -0.893877 2.417365 -0.070507 6 1 0 -0.933202 -2.427694 -0.143581 7 1 0 -2.509550 -1.198541 -1.546321 8 1 0 -2.503242 1.254772 -1.496725 9 6 0 -0.596502 0.748353 1.348239 10 1 0 0.376334 1.105577 1.646722 11 1 0 -1.294756 1.116693 2.092008 12 6 0 -0.653020 -0.808885 1.338697 13 1 0 -1.418871 -1.132115 2.035648 14 1 0 0.273710 -1.241723 1.682587 15 6 0 1.770636 1.192686 -0.328720 16 6 0 0.718814 0.689672 -1.241919 17 6 0 0.741610 -0.682446 -1.206572 18 6 0 1.789809 -1.095060 -0.243586 19 8 0 2.311057 0.075817 0.310269 20 1 0 0.392663 1.296337 -2.051899 21 1 0 0.457650 -1.342823 -1.990220 22 8 0 2.144859 2.299743 -0.098677 23 8 0 2.172488 -2.175018 0.082116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725097 0.000000 3 C 2.385739 1.366834 0.000000 4 C 1.370508 2.381974 1.397956 0.000000 5 H 1.074062 3.789914 3.358743 2.122078 0.000000 6 H 3.788625 1.073863 2.118288 3.355215 4.845770 7 H 3.344879 2.119281 1.073090 2.140262 4.226488 8 H 2.121501 3.343218 2.140794 1.073121 2.444540 9 C 1.518984 2.558977 2.906341 2.501944 2.210627 10 H 2.160172 3.306060 3.815800 3.368090 2.506611 11 H 2.098097 3.266513 3.455302 2.949090 2.555175 12 C 2.560084 1.518322 2.491552 2.894008 3.528818 13 H 3.222914 2.095130 2.900101 3.385232 4.160567 14 H 3.345396 2.158995 3.370108 3.834443 4.222028 15 C 2.825791 3.826987 4.202753 3.778603 2.943832 16 C 2.258413 2.981955 3.048492 2.715942 2.637784 17 C 2.967080 2.263183 2.736321 3.066600 3.684330 18 C 3.744445 2.867487 3.810600 4.186419 4.423715 19 O 3.587627 3.677570 4.474231 4.440186 3.987410 20 H 2.516894 3.654003 3.331321 2.744101 2.614920 21 H 3.681218 2.488957 2.783438 3.399029 4.432938 22 O 3.312735 4.868870 5.122971 4.443803 3.041143 23 O 4.766110 3.328420 4.476446 5.103004 5.524118 6 7 8 9 10 6 H 0.000000 7 H 2.442002 0.000000 8 H 4.225705 2.453822 0.000000 9 C 3.525077 3.978520 3.462071 0.000000 10 H 4.171819 4.881886 4.265615 1.078476 0.000000 11 H 4.206098 4.480343 3.789262 1.084631 1.729434 12 C 2.212734 3.452806 3.965050 1.558293 2.195361 13 H 2.581364 3.744929 4.398949 2.164482 2.895046 14 H 2.489588 4.263126 4.904281 2.197604 2.349816 15 C 4.522407 5.051782 4.431040 2.934785 2.419512 16 C 3.695061 3.752378 3.281145 2.905584 2.938455 17 C 2.642127 3.309354 3.790259 3.219439 3.386996 18 C 3.033266 4.493586 5.051965 3.409774 3.227070 19 O 4.122956 5.320636 5.275664 3.159681 2.567035 20 H 4.389533 3.860423 2.948934 3.583249 3.703574 21 H 2.553721 3.003687 3.969624 4.077936 4.385046 22 O 5.641377 5.999766 4.965012 3.466329 2.756834 23 O 3.124115 5.052405 6.009879 4.220957 4.054192 11 12 13 14 15 11 H 0.000000 12 C 2.164983 0.000000 13 H 2.252936 1.084780 0.000000 14 H 2.861789 1.079090 1.732483 0.000000 15 C 3.906703 3.558183 4.600858 3.494637 0.000000 16 C 3.918147 3.284384 4.316370 3.532865 1.480973 17 C 4.273677 2.905059 3.921973 2.979758 2.312063 18 C 4.456611 2.924538 3.935976 2.455648 2.289409 19 O 4.154504 3.259772 4.283503 2.787464 1.395620 20 H 4.477904 4.125718 5.087935 4.516889 2.208823 21 H 5.077867 3.549699 4.446723 3.678799 3.303531 22 O 4.246134 4.422413 5.388243 4.383615 1.191024 23 O 5.186213 3.380652 4.219218 2.652905 3.416387 16 17 18 19 20 16 C 0.000000 17 C 1.372763 0.000000 18 C 2.308455 1.481996 0.000000 19 O 2.306803 2.310613 1.396212 0.000000 20 H 1.063243 2.179891 3.307686 3.278679 0.000000 21 H 2.181559 1.063408 2.210603 3.277180 2.640680 22 O 2.435762 3.477067 3.416393 2.267312 2.809287 23 O 3.474577 2.436370 1.191149 2.266609 4.446583 21 22 23 21 H 0.000000 22 O 4.437669 0.000000 23 O 2.815634 4.478497 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 1.289559 -1.401609 0.189662 2 6 0 1.464435 1.312714 0.022263 3 6 0 2.335556 0.548269 -0.702312 4 6 0 2.251565 -0.844215 -0.611679 5 1 0 1.098403 -2.457526 0.143740 6 1 0 1.400452 2.369395 -0.158050 7 1 0 2.914668 0.991709 -1.489403 8 1 0 2.775247 -1.452553 -1.323909 9 6 0 0.885014 -0.709261 1.479743 10 1 0 -0.107174 -0.998938 1.787579 11 1 0 1.558690 -1.078851 2.245242 12 6 0 1.025840 0.840447 1.396999 13 1 0 1.804699 1.154766 2.083534 14 1 0 0.122265 1.338466 1.713173 15 6 0 -1.494587 -1.104764 -0.191797 16 6 0 -0.412664 -0.703199 -1.119951 17 6 0 -0.361276 0.668279 -1.149692 18 6 0 -1.390228 1.182147 -0.215073 19 8 0 -1.976801 0.068753 0.389653 20 1 0 -0.115941 -1.364431 -1.897906 21 1 0 -0.038181 1.274337 -1.961566 22 8 0 -1.929331 -2.177842 0.087560 23 8 0 -1.715420 2.295435 0.056359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2038895 0.8967997 0.6840026 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 823.7601148965 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 -0.006959 0.002317 -0.018266 Ang= -2.26 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) = -605.603499395 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000562173 -0.000036755 -0.000535535 2 6 0.001354727 -0.001392472 0.001851751 3 6 -0.001637921 0.001438458 -0.001577162 4 6 -0.000560170 0.000214479 0.000830408 5 1 0.000126890 -0.000006453 -0.000085055 6 1 0.000161915 -0.000076822 0.000289060 7 1 0.000011558 0.000233856 -0.000264543 8 1 0.000232739 -0.000124957 -0.000251775 9 6 0.000525959 0.000235105 -0.000095307 10 1 0.000123549 0.000013614 0.000252927 11 1 -0.000289447 -0.000184611 -0.000166864 12 6 0.000389407 0.000136379 0.000055977 13 1 0.000002142 -0.000018347 0.000071029 14 1 0.000171922 -0.000325648 -0.000158756 15 6 0.000275031 -0.000326000 0.000299898 16 6 -0.000104708 0.000271286 -0.000424493 17 6 0.000360268 -0.000337588 -0.000479167 18 6 -0.000110001 0.000214776 0.000445402 19 8 -0.000283178 -0.000081937 -0.000025187 20 1 0.000082183 0.000049291 -0.000058463 21 1 -0.000087704 0.000167162 0.000015005 22 8 -0.000261072 0.000059724 0.000087428 23 8 0.000078084 -0.000122542 -0.000076576 ------------------------------------------------------------------- Cartesian Forces: Max 0.001851751 RMS 0.000523475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002713910 RMS 0.000264678 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 17 18 19 27 30 31 32 33 35 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06732 0.00069 0.00393 0.01007 0.01567 Eigenvalues --- 0.01726 0.01872 0.01960 0.02323 0.02586 Eigenvalues --- 0.02680 0.02882 0.03348 0.03485 0.04396 Eigenvalues --- 0.04738 0.05167 0.05332 0.05482 0.06359 Eigenvalues --- 0.07024 0.07260 0.07395 0.07589 0.08370 Eigenvalues --- 0.08821 0.09173 0.09647 0.10199 0.10761 Eigenvalues --- 0.11515 0.12948 0.13207 0.14524 0.15480 Eigenvalues --- 0.15909 0.20422 0.22057 0.23335 0.25001 Eigenvalues --- 0.25890 0.25987 0.28026 0.29489 0.30341 Eigenvalues --- 0.31927 0.34186 0.35673 0.35781 0.35826 Eigenvalues --- 0.35852 0.35885 0.35949 0.36010 0.36098 Eigenvalues --- 0.37056 0.37080 0.41670 0.48281 0.58317 Eigenvalues --- 0.58441 1.10354 1.111831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R1 R20 1 0.56792 0.55032 0.17517 -0.16979 -0.16598 D67 D75 D77 D28 R5 1 -0.13752 -0.13631 0.12799 -0.12597 -0.12063 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02324 -0.16979 -0.00009 -0.06732 2 R2 0.00080 -0.00126 -0.00030 0.00069 3 R3 0.00381 0.01259 0.00005 0.00393 4 R4 -0.43495 0.55032 -0.00019 0.01007 5 R5 0.02521 -0.12063 -0.00034 0.01567 6 R6 0.00083 0.00095 -0.00002 0.01726 7 R7 0.00124 -0.00070 -0.00039 0.01872 8 R8 -0.43862 0.56792 0.00011 0.01960 9 R9 -0.21605 0.17517 0.00013 0.02323 10 R10 -0.00026 0.00164 -0.00007 0.02586 11 R11 -0.00026 0.00292 0.00012 0.02680 12 R12 0.00067 -0.00218 0.00016 0.02882 13 R13 -0.00045 0.00029 -0.00008 0.03348 14 R14 -0.24380 -0.01218 -0.00032 0.03485 15 R15 -0.00047 0.00046 0.00007 0.04396 16 R16 0.00058 -0.00087 -0.00016 0.04738 17 R17 0.00103 0.01115 0.00016 0.05167 18 R18 0.06256 -0.00951 -0.00004 0.05332 19 R19 -0.00023 -0.00993 -0.00003 0.05482 20 R20 0.01123 -0.16598 0.00020 0.06359 21 R21 0.00247 -0.00276 0.00010 0.07024 22 R22 0.00258 0.00922 0.00018 0.07260 23 R23 0.00245 -0.00444 0.00002 0.07395 24 R24 0.06357 -0.00736 -0.00011 0.07589 25 R25 -0.00025 -0.01045 -0.00032 0.08370 26 A1 0.05553 -0.00073 -0.00004 0.08821 27 A2 -0.13936 0.03541 -0.00024 0.09173 28 A3 0.00056 -0.02892 0.00049 0.09647 29 A4 0.05187 0.00862 -0.00041 0.10199 30 A5 0.04734 -0.02207 0.00000 0.10761 31 A6 0.02943 -0.05574 -0.00007 0.11515 32 A7 0.05325 0.01212 -0.00068 0.12948 33 A8 -0.13786 0.02824 -0.00019 0.13207 34 A9 0.00145 -0.04160 -0.00010 0.14524 35 A10 0.05235 0.00337 0.00004 0.15480 36 A11 0.04507 -0.01600 0.00040 0.15909 37 A12 0.02894 -0.04608 -0.00024 0.20422 38 A13 0.04704 0.00760 -0.00041 0.22057 39 A14 -0.00779 0.01328 0.00040 0.23335 40 A15 -0.03866 -0.02601 -0.00009 0.25001 41 A16 0.04567 0.01092 0.00027 0.25890 42 A17 -0.00686 0.00902 -0.00052 0.25987 43 A18 -0.03808 -0.01944 -0.00051 0.28026 44 A19 -0.00256 0.01667 -0.00005 0.29489 45 A20 -0.00112 -0.01247 -0.00040 0.30341 46 A21 0.05062 0.01848 -0.00139 0.31927 47 A22 0.00122 -0.01161 -0.00089 0.34186 48 A23 -0.04267 0.00337 -0.00015 0.35673 49 A24 -0.00642 -0.01835 0.00066 0.35781 50 A25 0.04720 0.01292 -0.00001 0.35826 51 A26 0.00222 -0.01046 0.00016 0.35852 52 A27 -0.00333 0.01176 -0.00015 0.35885 53 A28 -0.00626 -0.01258 0.00019 0.35949 54 A29 -0.04066 0.00675 0.00002 0.36010 55 A30 0.00041 -0.01167 -0.00021 0.36098 56 A31 -0.06378 0.00913 0.00009 0.37056 57 A32 0.00674 0.01258 0.00006 0.37080 58 A33 0.05567 -0.02109 -0.00185 0.41670 59 A34 0.02867 -0.03718 0.00112 0.48281 60 A35 0.03526 -0.01213 0.00025 0.58317 61 A36 0.03129 -0.07859 -0.00006 0.58441 62 A37 0.03050 0.01543 0.00009 1.10354 63 A38 -0.12671 0.00450 0.00006 1.11183 64 A39 0.04372 0.04135 0.000001000.00000 65 A40 0.03049 -0.01019 0.000001000.00000 66 A41 0.03026 -0.04146 0.000001000.00000 67 A42 0.03404 -0.07062 0.000001000.00000 68 A43 0.02804 0.01660 0.000001000.00000 69 A44 0.04567 0.03751 0.000001000.00000 70 A45 -0.12627 0.00455 0.000001000.00000 71 A46 -0.06196 0.00772 0.000001000.00000 72 A47 0.00558 0.01367 0.000001000.00000 73 A48 0.05465 -0.02125 0.000001000.00000 74 A49 0.04286 -0.04029 0.000001000.00000 75 D1 0.01215 -0.00364 0.000001000.00000 76 D2 0.01404 -0.00320 0.000001000.00000 77 D3 -0.06216 0.11557 0.000001000.00000 78 D4 -0.06028 0.11601 0.000001000.00000 79 D5 -0.05391 0.03974 0.000001000.00000 80 D6 -0.05203 0.04019 0.000001000.00000 81 D7 0.03720 -0.06938 0.000001000.00000 82 D8 0.03672 -0.08185 0.000001000.00000 83 D9 0.05653 -0.10178 0.000001000.00000 84 D10 -0.03094 0.04263 0.000001000.00000 85 D11 -0.03142 0.03016 0.000001000.00000 86 D12 -0.01161 0.01023 0.000001000.00000 87 D13 0.05341 -0.01023 0.000001000.00000 88 D14 0.05293 -0.02270 0.000001000.00000 89 D15 0.07273 -0.04263 0.000001000.00000 90 D16 0.01356 -0.01064 0.000001000.00000 91 D17 0.06490 -0.01061 0.000001000.00000 92 D18 0.13483 -0.00162 0.000001000.00000 93 D19 -0.05114 -0.00022 0.000001000.00000 94 D20 0.00020 -0.00019 0.000001000.00000 95 D21 0.07013 0.00879 0.000001000.00000 96 D22 -0.12429 0.01011 0.000001000.00000 97 D23 -0.07295 0.01014 0.000001000.00000 98 D24 -0.00302 0.01912 0.000001000.00000 99 D25 -0.01140 0.01561 0.000001000.00000 100 D26 -0.01395 -0.01188 0.000001000.00000 101 D27 0.05964 -0.09848 0.000001000.00000 102 D28 0.05710 -0.12597 0.000001000.00000 103 D29 0.05348 -0.02590 0.000001000.00000 104 D30 0.05094 -0.05339 0.000001000.00000 105 D31 -0.04912 0.09450 0.000001000.00000 106 D32 -0.02924 0.07977 0.000001000.00000 107 D33 -0.02916 0.06591 0.000001000.00000 108 D34 0.01676 -0.01720 0.000001000.00000 109 D35 0.03665 -0.03193 0.000001000.00000 110 D36 0.03672 -0.04580 0.000001000.00000 111 D37 -0.06490 0.02520 0.000001000.00000 112 D38 -0.04501 0.01047 0.000001000.00000 113 D39 -0.04494 -0.00340 0.000001000.00000 114 D40 -0.05497 0.00526 0.000001000.00000 115 D41 -0.00427 0.00405 0.000001000.00000 116 D42 -0.12492 -0.00461 0.000001000.00000 117 D43 0.00830 0.00560 0.000001000.00000 118 D44 0.05901 0.00439 0.000001000.00000 119 D45 -0.06164 -0.00426 0.000001000.00000 120 D46 0.08106 -0.00620 0.000001000.00000 121 D47 0.13176 -0.00741 0.000001000.00000 122 D48 0.01111 -0.01606 0.000001000.00000 123 D49 -0.00155 -0.00811 0.000001000.00000 124 D50 0.00092 -0.00455 0.000001000.00000 125 D51 -0.00327 0.01369 0.000001000.00000 126 D52 -0.00081 0.01724 0.000001000.00000 127 D53 -0.00193 0.00711 0.000001000.00000 128 D54 -0.02854 0.02041 0.000001000.00000 129 D55 -0.00163 0.03849 0.000001000.00000 130 D56 -0.00425 -0.03248 0.000001000.00000 131 D57 -0.03087 -0.01918 0.000001000.00000 132 D58 -0.00396 -0.00110 0.000001000.00000 133 D59 0.02271 -0.00910 0.000001000.00000 134 D60 -0.00391 0.00420 0.000001000.00000 135 D61 0.02300 0.02228 0.000001000.00000 136 D62 -0.05233 0.01922 0.000001000.00000 137 D63 -0.10850 0.04314 0.000001000.00000 138 D64 -0.01872 -0.09277 0.000001000.00000 139 D65 0.04692 -0.02553 0.000001000.00000 140 D66 -0.00925 -0.00162 0.000001000.00000 141 D67 0.08052 -0.13752 0.000001000.00000 142 D68 0.18576 -0.06858 0.000001000.00000 143 D69 0.09697 -0.02838 0.000001000.00000 144 D70 -0.00098 -0.01102 0.000001000.00000 145 D71 -0.05938 0.03316 0.000001000.00000 146 D72 0.09282 -0.09570 0.000001000.00000 147 D73 0.05717 -0.05163 0.000001000.00000 148 D74 -0.00123 -0.00745 0.000001000.00000 149 D75 0.15097 -0.13631 0.000001000.00000 150 D76 -0.09536 0.08380 0.000001000.00000 151 D77 -0.15376 0.12799 0.000001000.00000 152 D78 -0.00156 -0.00088 0.000001000.00000 153 D79 0.05966 -0.00837 0.000001000.00000 154 D80 -0.04064 -0.00086 0.000001000.00000 155 D81 0.11250 -0.03148 0.000001000.00000 156 D82 0.01220 -0.02397 0.000001000.00000 157 D83 0.02431 0.09703 0.000001000.00000 158 D84 -0.07599 0.10454 0.000001000.00000 159 D85 -0.18774 0.06363 0.000001000.00000 160 D86 -0.09795 0.05650 0.000001000.00000 RFO step: Lambda0=1.102426613D-07 Lambda=-1.70961298D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04070312 RMS(Int)= 0.00062490 Iteration 2 RMS(Cart)= 0.00082192 RMS(Int)= 0.00015808 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00015808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58989 -0.00011 0.00000 -0.00422 -0.00416 2.58572 R2 2.02968 0.00002 0.00000 -0.00026 -0.00026 2.02942 R3 2.87046 0.00043 0.00000 -0.00057 -0.00059 2.86988 R4 4.26778 0.00003 0.00000 -0.00269 -0.00273 4.26505 R5 2.58294 0.00271 0.00000 0.00065 0.00073 2.58367 R6 2.02931 0.00006 0.00000 0.00024 0.00024 2.02955 R7 2.86921 -0.00015 0.00000 -0.00046 -0.00047 2.86874 R8 4.27680 0.00006 0.00000 0.00351 0.00349 4.28028 R9 2.64175 -0.00019 0.00000 0.00187 0.00201 2.64376 R10 2.02785 0.00007 0.00000 0.00001 0.00001 2.02786 R11 2.02790 -0.00001 0.00000 0.00010 0.00010 2.02800 R12 2.03802 0.00019 0.00000 0.00123 0.00123 2.03926 R13 2.04966 0.00001 0.00000 0.00005 0.00005 2.04971 R14 2.94475 0.00020 0.00000 0.00173 0.00170 2.94645 R15 2.04994 0.00005 0.00000 -0.00026 -0.00026 2.04968 R16 2.03919 0.00023 0.00000 -0.00015 -0.00015 2.03904 R17 2.79863 0.00009 0.00000 0.00076 0.00075 2.79938 R18 2.63734 -0.00003 0.00000 -0.00248 -0.00246 2.63488 R19 2.25071 -0.00001 0.00000 0.00022 0.00022 2.25093 R20 2.59415 0.00014 0.00000 -0.00106 -0.00120 2.59295 R21 2.00924 0.00005 0.00000 0.00014 0.00014 2.00938 R22 2.80057 0.00006 0.00000 -0.00125 -0.00126 2.79931 R23 2.00955 -0.00009 0.00000 -0.00022 -0.00022 2.00933 R24 2.63846 -0.00014 0.00000 -0.00113 -0.00112 2.63734 R25 2.25094 0.00012 0.00000 -0.00013 -0.00013 2.25081 A1 2.09412 -0.00015 0.00000 0.00219 0.00225 2.09638 A2 2.09227 0.00021 0.00000 -0.00628 -0.00640 2.08587 A3 1.63507 0.00038 0.00000 0.01052 0.01042 1.64550 A4 2.02307 -0.00003 0.00000 0.00163 0.00170 2.02477 A5 1.71640 0.00003 0.00000 -0.00477 -0.00458 1.71182 A6 1.72218 -0.00050 0.00000 -0.00006 -0.00020 1.72198 A7 2.09358 0.00022 0.00000 0.00184 0.00189 2.09547 A8 2.08303 -0.00004 0.00000 0.00460 0.00447 2.08749 A9 1.65125 -0.00001 0.00000 -0.00472 -0.00478 1.64647 A10 2.02738 -0.00012 0.00000 -0.00297 -0.00291 2.02448 A11 1.71649 0.00007 0.00000 0.00043 0.00062 1.71711 A12 1.71860 -0.00020 0.00000 -0.00379 -0.00396 1.71464 A13 2.07651 -0.00029 0.00000 0.00149 0.00132 2.07783 A14 2.09631 0.00040 0.00000 -0.00094 -0.00087 2.09544 A15 2.08472 -0.00012 0.00000 -0.00162 -0.00155 2.08317 A16 2.07738 0.00010 0.00000 -0.00019 -0.00038 2.07701 A17 2.09446 0.00001 0.00000 0.00146 0.00155 2.09601 A18 2.08555 -0.00016 0.00000 -0.00224 -0.00216 2.08339 A19 1.94444 0.00006 0.00000 0.00173 0.00189 1.94633 A20 1.85322 -0.00015 0.00000 -0.00537 -0.00522 1.84799 A21 1.96505 0.00026 0.00000 0.00083 0.00027 1.96532 A22 1.85296 0.00011 0.00000 0.00023 0.00015 1.85312 A23 1.94488 -0.00017 0.00000 0.00569 0.00579 1.95067 A24 1.89676 -0.00011 0.00000 -0.00393 -0.00372 1.89304 A25 1.96440 -0.00013 0.00000 0.00141 0.00088 1.96527 A26 1.84990 0.00007 0.00000 0.00025 0.00038 1.85029 A27 1.94295 -0.00017 0.00000 0.00103 0.00121 1.94416 A28 1.89593 -0.00004 0.00000 -0.00334 -0.00310 1.89283 A29 1.94738 0.00030 0.00000 0.00343 0.00351 1.95088 A30 1.85672 -0.00002 0.00000 -0.00342 -0.00350 1.85322 A31 1.86035 0.00005 0.00000 0.00071 0.00063 1.86098 A32 2.28890 -0.00018 0.00000 -0.00170 -0.00166 2.28724 A33 2.13382 0.00013 0.00000 0.00096 0.00099 2.13481 A34 1.67434 -0.00025 0.00000 0.00286 0.00316 1.67750 A35 1.86848 0.00012 0.00000 0.00794 0.00732 1.87580 A36 1.59242 0.00001 0.00000 -0.01175 -0.01151 1.58091 A37 1.88790 -0.00017 0.00000 -0.00211 -0.00213 1.88578 A38 2.08726 0.00016 0.00000 -0.00079 -0.00083 2.08643 A39 2.20809 0.00006 0.00000 0.00384 0.00393 2.21202 A40 1.87912 0.00001 0.00000 -0.00439 -0.00505 1.87407 A41 1.70600 -0.00045 0.00000 -0.02237 -0.02210 1.68390 A42 1.55876 0.00027 0.00000 0.01825 0.01851 1.57727 A43 1.88259 0.00010 0.00000 0.00230 0.00220 1.88478 A44 2.21093 -0.00015 0.00000 0.00060 0.00065 2.21158 A45 2.08842 0.00011 0.00000 -0.00057 -0.00051 2.08791 A46 1.86328 -0.00007 0.00000 -0.00225 -0.00233 1.86094 A47 2.28807 -0.00002 0.00000 0.00073 0.00077 2.28884 A48 2.13166 0.00009 0.00000 0.00150 0.00154 2.13320 A49 1.92296 0.00009 0.00000 0.00092 0.00089 1.92385 D1 2.95834 -0.00002 0.00000 0.00006 0.00002 2.95836 D2 0.05997 0.00020 0.00000 0.00481 0.00483 0.06480 D3 -0.60257 0.00007 0.00000 -0.00619 -0.00613 -0.60870 D4 2.78224 0.00028 0.00000 -0.00144 -0.00131 2.78093 D5 1.18109 -0.00026 0.00000 -0.00112 -0.00137 1.17972 D6 -1.71728 -0.00004 0.00000 0.00363 0.00345 -1.71383 D7 2.73072 0.00011 0.00000 0.05548 0.05534 2.78606 D8 -1.54251 0.00018 0.00000 0.05356 0.05350 -1.48900 D9 0.53106 0.00009 0.00000 0.04582 0.04583 0.57690 D10 -0.81375 0.00016 0.00000 0.04971 0.04967 -0.76407 D11 1.19621 0.00023 0.00000 0.04779 0.04783 1.24404 D12 -3.01341 0.00014 0.00000 0.04005 0.04016 -2.97324 D13 0.99662 -0.00009 0.00000 0.04466 0.04479 1.04141 D14 3.00658 -0.00002 0.00000 0.04275 0.04295 3.04953 D15 -1.20304 -0.00011 0.00000 0.03501 0.03528 -1.16776 D16 -3.00161 0.00008 0.00000 0.04875 0.04883 -2.95278 D17 -1.06276 -0.00017 0.00000 0.04937 0.04943 -1.01333 D18 1.18853 -0.00006 0.00000 0.05086 0.05092 1.23945 D19 1.16908 0.00014 0.00000 0.04508 0.04509 1.21418 D20 3.10793 -0.00010 0.00000 0.04569 0.04570 -3.12955 D21 -0.92396 0.00000 0.00000 0.04719 0.04719 -0.87677 D22 -0.89006 0.00029 0.00000 0.04458 0.04451 -0.84554 D23 1.04880 0.00004 0.00000 0.04520 0.04512 1.09391 D24 -2.98310 0.00015 0.00000 0.04670 0.04661 -2.93649 D25 -2.96047 -0.00005 0.00000 0.00433 0.00436 -2.95610 D26 -0.06152 -0.00012 0.00000 -0.00086 -0.00087 -0.06240 D27 0.61389 -0.00018 0.00000 -0.00391 -0.00399 0.60991 D28 -2.77035 -0.00025 0.00000 -0.00910 -0.00922 -2.77957 D29 -1.17342 0.00007 0.00000 0.00235 0.00257 -1.17085 D30 1.72552 0.00000 0.00000 -0.00283 -0.00267 1.72285 D31 -0.61302 0.00023 0.00000 0.04423 0.04418 -0.56884 D32 1.45709 0.00014 0.00000 0.04110 0.04113 1.49822 D33 -2.81431 0.00007 0.00000 0.03771 0.03781 -2.77650 D34 2.94538 0.00002 0.00000 0.03521 0.03509 2.98047 D35 -1.26770 -0.00006 0.00000 0.03209 0.03204 -1.23566 D36 0.74408 -0.00013 0.00000 0.02869 0.02872 0.77280 D37 1.13565 0.00008 0.00000 0.03758 0.03730 1.17295 D38 -3.07742 0.00000 0.00000 0.03445 0.03425 -3.04318 D39 -1.06564 -0.00007 0.00000 0.03106 0.03093 -1.03472 D40 0.95601 -0.00015 0.00000 0.04651 0.04642 1.00244 D41 2.90392 -0.00022 0.00000 0.03894 0.03892 2.94284 D42 -1.28745 -0.00009 0.00000 0.03966 0.03953 -1.24792 D43 3.07145 0.00009 0.00000 0.04744 0.04742 3.11887 D44 -1.26383 0.00002 0.00000 0.03986 0.03992 -1.22391 D45 0.82799 0.00015 0.00000 0.04058 0.04053 0.86852 D46 -1.14896 -0.00007 0.00000 0.04352 0.04358 -1.10538 D47 0.79894 -0.00014 0.00000 0.03594 0.03608 0.83502 D48 2.89076 -0.00002 0.00000 0.03667 0.03669 2.92745 D49 0.01191 0.00011 0.00000 -0.01459 -0.01459 -0.00268 D50 2.91154 -0.00008 0.00000 -0.01880 -0.01885 2.89270 D51 -2.88866 0.00011 0.00000 -0.00953 -0.00948 -2.89815 D52 0.01097 -0.00009 0.00000 -0.01374 -0.01374 -0.00277 D53 0.05351 0.00006 0.00000 -0.05949 -0.05951 -0.00600 D54 -1.98942 0.00009 0.00000 -0.05850 -0.05852 -2.04794 D55 2.25242 -0.00004 0.00000 -0.05425 -0.05436 2.19806 D56 -2.14591 -0.00008 0.00000 -0.06701 -0.06693 -2.21284 D57 2.09434 -0.00006 0.00000 -0.06602 -0.06594 2.02840 D58 0.05299 -0.00018 0.00000 -0.06177 -0.06178 -0.00878 D59 2.10145 -0.00004 0.00000 -0.06817 -0.06817 2.03328 D60 0.05852 -0.00002 0.00000 -0.06717 -0.06718 -0.00866 D61 -1.98283 -0.00014 0.00000 -0.06293 -0.06302 -2.04584 D62 1.83546 0.00000 0.00000 0.02371 0.02322 1.85869 D63 -0.08700 0.00001 0.00000 0.01453 0.01461 -0.07239 D64 -2.79282 -0.00011 0.00000 0.01161 0.01158 -2.78124 D65 -1.29007 0.00014 0.00000 0.02627 0.02587 -1.26420 D66 3.07065 0.00015 0.00000 0.01710 0.01725 3.08790 D67 0.36483 0.00003 0.00000 0.01417 0.01422 0.37905 D68 0.12014 0.00003 0.00000 0.00095 0.00080 0.12094 D69 -3.03575 -0.00010 0.00000 -0.00137 -0.00159 -3.03734 D70 0.06062 -0.00020 0.00000 -0.05492 -0.05494 0.00567 D71 -1.76417 0.00027 0.00000 -0.02879 -0.02887 -1.79305 D72 1.85470 0.00010 0.00000 -0.03381 -0.03398 1.82072 D73 1.84756 -0.00049 0.00000 -0.04933 -0.04927 1.79829 D74 0.02277 -0.00003 0.00000 -0.02319 -0.02320 -0.00043 D75 -2.64154 -0.00020 0.00000 -0.02822 -0.02831 -2.66985 D76 -1.76832 -0.00034 0.00000 -0.04779 -0.04766 -1.81597 D77 2.69008 0.00013 0.00000 -0.02166 -0.02159 2.66849 D78 0.02577 -0.00004 0.00000 -0.02669 -0.02670 -0.00093 D79 -1.89565 0.00018 0.00000 0.03675 0.03721 -1.85844 D80 1.22585 0.00013 0.00000 0.03560 0.03600 1.26185 D81 0.04943 0.00004 0.00000 0.02367 0.02359 0.07303 D82 -3.11225 -0.00001 0.00000 0.02252 0.02238 -3.08987 D83 2.75321 0.00011 0.00000 0.02858 0.02858 2.78179 D84 -0.40847 0.00006 0.00000 0.02743 0.02736 -0.38111 D85 -0.10677 -0.00004 0.00000 -0.01460 -0.01444 -0.12122 D86 3.05270 0.00000 0.00000 -0.01357 -0.01336 3.03934 Item Value Threshold Converged? Maximum Force 0.002714 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.175859 0.001800 NO RMS Displacement 0.040683 0.001200 NO Predicted change in Energy=-9.620089D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038096 1.364628 0.004893 2 6 0 -1.041799 -1.361740 0.002002 3 6 0 -1.959552 -0.696432 -0.762446 4 6 0 -1.957191 0.702584 -0.762717 5 1 0 -0.905976 2.424506 -0.106974 6 1 0 -0.913447 -2.421867 -0.112526 7 1 0 -2.512097 -1.221729 -1.517623 8 1 0 -2.505836 1.229688 -1.519583 9 6 0 -0.618739 0.778626 1.341722 10 1 0 0.327812 1.179497 1.670147 11 1 0 -1.356737 1.119446 2.059834 12 6 0 -0.616364 -0.780561 1.338334 13 1 0 -1.347117 -1.126531 2.061353 14 1 0 0.334062 -1.180120 1.656626 15 6 0 1.768067 1.156444 -0.282513 16 6 0 0.727753 0.692758 -1.229719 17 6 0 0.733069 -0.679360 -1.228667 18 6 0 1.777648 -1.132103 -0.280920 19 8 0 2.293566 0.015566 0.322770 20 1 0 0.424955 1.327026 -2.027629 21 1 0 0.434367 -1.316792 -2.025563 22 8 0 2.140925 2.253312 -0.005616 23 8 0 2.159942 -2.224437 0.000731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.726372 0.000000 3 C 2.384504 1.367219 0.000000 4 C 1.368306 2.384150 1.399018 0.000000 5 H 1.073923 3.790248 3.358559 2.121336 0.000000 6 H 3.790365 1.073993 2.119873 3.357729 4.846382 7 H 3.343647 2.119113 1.073096 2.140277 4.226652 8 H 2.120495 3.342772 2.140472 1.073172 2.445937 9 C 1.518673 2.560273 2.898465 2.495175 2.211367 10 H 2.161723 3.334131 3.829968 3.371574 2.496085 11 H 2.093902 3.238850 3.409702 2.915667 2.569324 12 C 2.560812 1.518074 2.494897 2.900336 3.527781 13 H 3.245056 2.095106 2.921284 3.419535 4.184030 14 H 3.329682 2.159574 3.368461 3.827223 4.200156 15 C 2.828515 3.783854 4.190302 3.783402 2.964675 16 C 2.256968 2.978157 3.061013 2.725273 2.632219 17 C 2.972640 2.265027 2.732739 3.060127 3.684922 18 C 3.774092 2.842897 3.793197 4.188941 4.458874 19 O 3.608461 3.622779 4.446757 4.440632 4.027994 20 H 2.504612 3.674266 3.373565 2.768492 2.581618 21 H 3.671636 2.508407 2.776898 3.375235 4.413027 22 O 3.300915 4.816471 5.107611 4.446629 3.053389 23 O 4.807167 3.315930 4.459537 5.108922 5.569930 6 7 8 9 10 6 H 0.000000 7 H 2.443422 0.000000 8 H 4.224851 2.451426 0.000000 9 C 3.527726 3.970149 3.457117 0.000000 10 H 4.205766 4.898249 4.266903 1.079129 0.000000 11 H 4.178104 4.428788 3.760959 1.084659 1.730078 12 C 2.210688 3.456143 3.972266 1.559193 2.200771 13 H 2.567434 3.765011 4.440439 2.162875 2.876837 14 H 2.495619 4.263592 4.894947 2.200837 2.359664 15 C 4.474788 5.049853 4.449939 2.911654 2.426468 16 C 3.693582 3.774225 3.290655 2.903915 2.967506 17 C 2.644451 3.302842 3.770889 3.249617 3.467378 18 C 2.988953 4.465353 5.045848 3.467928 3.354427 19 O 4.051605 5.292669 5.282293 3.178372 2.652235 20 H 4.417368 3.922057 2.976091 3.569673 3.701992 21 H 2.587954 2.991436 3.922419 4.103464 4.461063 22 O 5.585509 6.001057 4.993224 3.406723 2.692329 23 O 3.081806 5.013858 6.000985 4.305545 4.210750 11 12 13 14 15 11 H 0.000000 12 C 2.163040 0.000000 13 H 2.245998 1.084644 0.000000 14 H 2.882601 1.079012 1.730040 0.000000 15 C 3.905428 3.473420 4.517749 3.358000 0.000000 16 C 3.917694 3.251495 4.294887 3.463186 1.481370 17 C 4.291531 2.901846 3.918083 2.955484 2.310110 18 C 4.513644 2.911505 3.905180 2.416678 2.288568 19 O 4.190544 3.183219 4.193046 2.654900 1.394317 20 H 4.463728 4.105602 5.087234 4.457328 2.208728 21 H 5.082694 3.564741 4.462372 3.686090 3.306641 22 O 4.217271 4.314304 5.278459 4.220931 1.191139 23 O 5.271479 3.403209 4.213196 2.677017 3.415282 16 17 18 19 20 16 C 0.000000 17 C 1.372129 0.000000 18 C 2.309246 1.481332 0.000000 19 O 2.306639 2.307603 1.395621 0.000000 20 H 1.063316 2.181481 3.305765 3.276585 0.000000 21 H 2.181223 1.063289 2.209591 3.278181 2.643835 22 O 2.435326 3.475410 3.415962 2.266857 2.809109 23 O 3.474939 2.436114 1.191079 2.266976 4.442670 21 22 23 21 H 0.000000 22 O 4.442765 0.000000 23 O 2.811991 4.477794 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 1.363586 -1.365057 0.111086 2 6 0 1.382223 1.361236 0.101675 3 6 0 2.303367 0.689065 -0.652624 4 6 0 2.293360 -0.709913 -0.649553 5 1 0 1.226715 -2.424471 0.000546 6 1 0 1.260736 2.421762 -0.016588 7 1 0 2.865750 1.209491 -1.403902 8 1 0 2.846103 -1.241853 -1.400027 9 6 0 0.935072 -0.773501 1.442553 10 1 0 -0.016660 -1.168404 1.763144 11 1 0 1.664510 -1.116570 2.168299 12 6 0 0.941253 0.785663 1.435395 13 1 0 1.667157 1.129423 2.164329 14 1 0 -0.009883 1.191172 1.743893 15 6 0 -1.438614 -1.142302 -0.202845 16 6 0 -0.387048 -0.686614 -1.141470 17 6 0 -0.384872 0.685511 -1.143766 18 6 0 -1.435696 1.146260 -0.206843 19 8 0 -1.963453 0.002903 0.394792 20 1 0 -0.080343 -1.324478 -1.935008 21 1 0 -0.075318 1.319349 -1.939386 22 8 0 -1.820012 -2.236440 0.073217 23 8 0 -1.814605 2.241348 0.068623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2031397 0.9018657 0.6868469 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 824.5748110542 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999637 -0.016741 0.001156 -0.021069 Ang= -3.09 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) = -605.603568577 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 0.000472864 0.000571956 0.000818952 2 6 0.000890567 -0.000904617 0.001468267 3 6 -0.001351924 0.001416772 -0.001562392 4 6 -0.000906480 -0.000999735 -0.000688019 5 1 -0.000025532 0.000049783 0.000029315 6 1 0.000128750 0.000013895 -0.000007302 7 1 0.000041339 0.000118512 -0.000210012 8 1 -0.000020885 -0.000090644 -0.000037567 9 6 -0.000060555 -0.000017753 0.000388666 10 1 0.000038491 -0.000235054 -0.000231394 11 1 -0.000067435 -0.000009023 0.000110459 12 6 0.000316154 0.000093847 0.000585681 13 1 -0.000124432 -0.000062822 0.000025670 14 1 -0.000042368 0.000217435 0.000063963 15 6 -0.000077621 0.000009223 -0.000221648 16 6 0.000181492 0.000556322 -0.000449313 17 6 0.000632436 -0.000559899 -0.000599925 18 6 -0.000489637 0.000121600 0.000165584 19 8 0.000839863 -0.000218452 0.000436495 20 1 -0.000258255 -0.000237267 -0.000132477 21 1 -0.000246640 0.000155592 -0.000062928 22 8 0.000031328 0.000026279 0.000152369 23 8 0.000098482 -0.000015953 -0.000042442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562392 RMS 0.000505360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002151024 RMS 0.000253311 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 15 17 18 19 21 22 25 26 27 32 33 36 38 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06168 0.00093 0.00296 0.01034 0.01545 Eigenvalues --- 0.01713 0.01766 0.01910 0.02324 0.02512 Eigenvalues --- 0.02658 0.02907 0.03217 0.03430 0.04348 Eigenvalues --- 0.04766 0.05168 0.05322 0.05496 0.06120 Eigenvalues --- 0.07038 0.07261 0.07397 0.07591 0.08390 Eigenvalues --- 0.08831 0.09193 0.09602 0.10158 0.10796 Eigenvalues --- 0.11498 0.12910 0.13118 0.14503 0.15461 Eigenvalues --- 0.15879 0.20414 0.22239 0.23313 0.24994 Eigenvalues --- 0.25910 0.26024 0.27997 0.29486 0.30337 Eigenvalues --- 0.32293 0.34314 0.35678 0.35787 0.35826 Eigenvalues --- 0.35854 0.35886 0.35953 0.36010 0.36102 Eigenvalues --- 0.37055 0.37081 0.41824 0.48557 0.58141 Eigenvalues --- 0.58426 1.10353 1.111831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R20 R9 R1 1 0.56839 0.53849 -0.17122 0.16447 -0.15165 D75 D77 D67 D84 D28 1 -0.14827 0.14272 -0.14226 0.12400 -0.12230 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02470 -0.15165 0.00009 -0.06168 2 R2 0.00083 -0.00057 0.00000 0.00093 3 R3 0.00257 0.01413 0.00007 0.00296 4 R4 -0.43607 0.53849 0.00021 0.01034 5 R5 0.02493 -0.10319 -0.00014 0.01545 6 R6 0.00082 0.00086 -0.00014 0.01713 7 R7 0.00248 0.00417 0.00001 0.01766 8 R8 -0.43959 0.56839 -0.00001 0.01910 9 R9 -0.21573 0.16447 0.00005 0.02324 10 R10 -0.00026 0.00214 0.00015 0.02512 11 R11 -0.00027 0.00247 0.00002 0.02658 12 R12 0.00059 -0.00102 0.00017 0.02907 13 R13 -0.00046 0.00107 -0.00017 0.03217 14 R14 -0.24371 -0.01283 -0.00019 0.03430 15 R15 -0.00046 0.00059 0.00017 0.04348 16 R16 0.00060 -0.00152 -0.00012 0.04766 17 R17 0.00170 0.01490 0.00034 0.05168 18 R18 0.06343 -0.01657 -0.00005 0.05322 19 R19 -0.00025 -0.00931 -0.00019 0.05496 20 R20 0.01148 -0.17122 -0.00002 0.06120 21 R21 0.00250 -0.00339 -0.00008 0.07038 22 R22 0.00188 0.01154 -0.00024 0.07261 23 R23 0.00251 -0.00446 0.00005 0.07397 24 R24 0.06332 -0.00790 0.00006 0.07591 25 R25 -0.00024 -0.01043 0.00006 0.08390 26 A1 0.05425 -0.00052 0.00001 0.08831 27 A2 -0.13850 0.03737 0.00003 0.09193 28 A3 0.00041 -0.03116 0.00008 0.09602 29 A4 0.05197 0.00644 -0.00016 0.10158 30 A5 0.04802 -0.02314 0.00015 0.10796 31 A6 0.02899 -0.05074 0.00014 0.11498 32 A7 0.05404 0.01058 0.00047 0.12910 33 A8 -0.13853 0.03098 0.00020 0.13118 34 A9 0.00106 -0.04339 0.00001 0.14503 35 A10 0.05224 0.00155 -0.00001 0.15461 36 A11 0.04525 -0.01679 0.00007 0.15879 37 A12 0.03060 -0.04408 0.00001 0.20414 38 A13 0.04607 0.00413 0.00051 0.22239 39 A14 -0.00721 0.01866 -0.00015 0.23313 40 A15 -0.03799 -0.02746 0.00007 0.24994 41 A16 0.04603 0.00994 -0.00025 0.25910 42 A17 -0.00730 0.01305 0.00004 0.26024 43 A18 -0.03788 -0.02195 0.00002 0.27997 44 A19 -0.00329 0.00877 0.00011 0.29486 45 A20 0.00104 -0.00816 -0.00048 0.30337 46 A21 0.04881 0.02040 -0.00232 0.32293 47 A22 0.00093 -0.00750 -0.00132 0.34314 48 A23 -0.04216 -0.00640 -0.00023 0.35678 49 A24 -0.00581 -0.00966 -0.00015 0.35787 50 A25 0.04869 0.00921 0.00003 0.35826 51 A26 0.00082 -0.00588 0.00005 0.35854 52 A27 -0.00304 0.00786 0.00004 0.35886 53 A28 -0.00590 -0.00367 0.00029 0.35953 54 A29 -0.04205 0.00133 -0.00008 0.36010 55 A30 0.00091 -0.01095 -0.00013 0.36102 56 A31 -0.06331 0.01106 0.00006 0.37055 57 A32 0.00651 0.00926 0.00008 0.37081 58 A33 0.05521 -0.01972 -0.00051 0.41824 59 A34 0.03022 -0.03249 0.00090 0.48557 60 A35 0.03396 -0.01021 0.00065 0.58141 61 A36 0.03123 -0.09110 -0.00001 0.58426 62 A37 0.02933 0.01467 -0.00003 1.10353 63 A38 -0.12582 0.01127 0.00006 1.11183 64 A39 0.04397 0.03897 0.000001000.00000 65 A40 0.03160 -0.01125 0.000001000.00000 66 A41 0.03109 -0.03888 0.000001000.00000 67 A42 0.03301 -0.08249 0.000001000.00000 68 A43 0.02895 0.01521 0.000001000.00000 69 A44 0.04430 0.03605 0.000001000.00000 70 A45 -0.12574 0.01259 0.000001000.00000 71 A46 -0.06312 0.00973 0.000001000.00000 72 A47 0.00616 0.01372 0.000001000.00000 73 A48 0.05515 -0.02314 0.000001000.00000 74 A49 0.04229 -0.04207 0.000001000.00000 75 D1 0.01223 -0.00381 0.000001000.00000 76 D2 0.01373 -0.00536 0.000001000.00000 77 D3 -0.06124 0.11264 0.000001000.00000 78 D4 -0.05974 0.11108 0.000001000.00000 79 D5 -0.05513 0.04240 0.000001000.00000 80 D6 -0.05363 0.04085 0.000001000.00000 81 D7 0.03244 -0.08358 0.000001000.00000 82 D8 0.03249 -0.09274 0.000001000.00000 83 D9 0.05284 -0.09839 0.000001000.00000 84 D10 -0.03510 0.02618 0.000001000.00000 85 D11 -0.03506 0.01702 0.000001000.00000 86 D12 -0.01470 0.01137 0.000001000.00000 87 D13 0.04971 -0.02588 0.000001000.00000 88 D14 0.04976 -0.03504 0.000001000.00000 89 D15 0.07012 -0.04069 0.000001000.00000 90 D16 0.00935 -0.00956 0.000001000.00000 91 D17 0.06035 -0.00852 0.000001000.00000 92 D18 0.12998 -0.00678 0.000001000.00000 93 D19 -0.05468 0.00158 0.000001000.00000 94 D20 -0.00367 0.00262 0.000001000.00000 95 D21 0.06596 0.00436 0.000001000.00000 96 D22 -0.12765 0.01289 0.000001000.00000 97 D23 -0.07665 0.01393 0.000001000.00000 98 D24 -0.00702 0.01567 0.000001000.00000 99 D25 -0.01235 0.01806 0.000001000.00000 100 D26 -0.01379 -0.00715 0.000001000.00000 101 D27 0.06124 -0.09709 0.000001000.00000 102 D28 0.05979 -0.12230 0.000001000.00000 103 D29 0.05240 -0.02590 0.000001000.00000 104 D30 0.05095 -0.05111 0.000001000.00000 105 D31 -0.05358 0.09250 0.000001000.00000 106 D32 -0.03337 0.08942 0.000001000.00000 107 D33 -0.03334 0.07704 0.000001000.00000 108 D34 0.01425 -0.01988 0.000001000.00000 109 D35 0.03446 -0.02296 0.000001000.00000 110 D36 0.03448 -0.03534 0.000001000.00000 111 D37 -0.06787 0.02256 0.000001000.00000 112 D38 -0.04766 0.01948 0.000001000.00000 113 D39 -0.04763 0.00710 0.000001000.00000 114 D40 -0.05916 0.01358 0.000001000.00000 115 D41 -0.00854 0.01244 0.000001000.00000 116 D42 -0.12871 0.01121 0.000001000.00000 117 D43 0.00460 0.01197 0.000001000.00000 118 D44 0.05522 0.01083 0.000001000.00000 119 D45 -0.06495 0.00960 0.000001000.00000 120 D46 0.07732 -0.00123 0.000001000.00000 121 D47 0.12794 -0.00237 0.000001000.00000 122 D48 0.00777 -0.00360 0.000001000.00000 123 D49 0.00042 -0.00769 0.000001000.00000 124 D50 0.00322 -0.00114 0.000001000.00000 125 D51 -0.00247 0.01074 0.000001000.00000 126 D52 0.00033 0.01729 0.000001000.00000 127 D53 0.00035 0.00533 0.000001000.00000 128 D54 -0.02545 0.00952 0.000001000.00000 129 D55 0.00122 0.02438 0.000001000.00000 130 D56 -0.00018 -0.01769 0.000001000.00000 131 D57 -0.02599 -0.01351 0.000001000.00000 132 D58 0.00069 0.00135 0.000001000.00000 133 D59 0.02649 0.00109 0.000001000.00000 134 D60 0.00068 0.00527 0.000001000.00000 135 D61 0.02736 0.02013 0.000001000.00000 136 D62 -0.05440 0.01835 0.000001000.00000 137 D63 -0.10972 0.03851 0.000001000.00000 138 D64 -0.01949 -0.10427 0.000001000.00000 139 D65 0.04507 -0.01963 0.000001000.00000 140 D66 -0.01025 0.00052 0.000001000.00000 141 D67 0.07998 -0.14226 0.000001000.00000 142 D68 0.18567 -0.06474 0.000001000.00000 143 D69 0.09642 -0.03050 0.000001000.00000 144 D70 -0.00008 -0.01111 0.000001000.00000 145 D71 -0.05932 0.03112 0.000001000.00000 146 D72 0.09366 -0.11343 0.000001000.00000 147 D73 0.05927 -0.04595 0.000001000.00000 148 D74 0.00002 -0.00372 0.000001000.00000 149 D75 0.15301 -0.14827 0.000001000.00000 150 D76 -0.09386 0.10049 0.000001000.00000 151 D77 -0.15310 0.14272 0.000001000.00000 152 D78 -0.00011 -0.00183 0.000001000.00000 153 D79 0.05626 -0.00900 0.000001000.00000 154 D80 -0.04288 0.00771 0.000001000.00000 155 D81 0.10955 -0.03259 0.000001000.00000 156 D82 0.01042 -0.01589 0.000001000.00000 157 D83 0.01945 0.10730 0.000001000.00000 158 D84 -0.07969 0.12400 0.000001000.00000 159 D85 -0.18570 0.06256 0.000001000.00000 160 D86 -0.09689 0.04718 0.000001000.00000 RFO step: Lambda0=1.427950748D-07 Lambda=-4.77969073D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00354214 RMS(Int)= 0.00000713 Iteration 2 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58572 0.00125 0.00000 0.00443 0.00444 2.59016 R2 2.02942 0.00004 0.00000 0.00018 0.00018 2.02960 R3 2.86988 0.00041 0.00000 0.00057 0.00057 2.87044 R4 4.26505 0.00058 0.00000 0.00264 0.00264 4.26769 R5 2.58367 0.00215 0.00000 0.00582 0.00582 2.58949 R6 2.02955 0.00000 0.00000 -0.00001 -0.00001 2.02954 R7 2.86874 0.00057 0.00000 0.00157 0.00157 2.87032 R8 4.28028 0.00042 0.00000 -0.00279 -0.00279 4.27749 R9 2.64376 -0.00079 0.00000 -0.00312 -0.00311 2.64065 R10 2.02786 0.00007 0.00000 0.00009 0.00009 2.02795 R11 2.02800 -0.00001 0.00000 -0.00006 -0.00006 2.02794 R12 2.03926 -0.00012 0.00000 -0.00039 -0.00039 2.03887 R13 2.04971 0.00012 0.00000 0.00024 0.00024 2.04994 R14 2.94645 -0.00008 0.00000 -0.00050 -0.00050 2.94595 R15 2.04968 0.00012 0.00000 0.00027 0.00027 2.04995 R16 2.03904 -0.00010 0.00000 -0.00015 -0.00015 2.03888 R17 2.79938 0.00039 0.00000 0.00091 0.00091 2.80029 R18 2.63488 0.00043 0.00000 0.00125 0.00125 2.63612 R19 2.25093 0.00007 0.00000 0.00008 0.00008 2.25101 R20 2.59295 0.00034 0.00000 0.00111 0.00111 2.59405 R21 2.00938 0.00003 0.00000 0.00010 0.00010 2.00947 R22 2.79931 0.00015 0.00000 0.00010 0.00009 2.79941 R23 2.00933 0.00002 0.00000 0.00000 0.00000 2.00932 R24 2.63734 0.00015 0.00000 0.00029 0.00029 2.63763 R25 2.25081 0.00004 0.00000 0.00007 0.00007 2.25089 A1 2.09638 -0.00012 0.00000 -0.00103 -0.00103 2.09535 A2 2.08587 0.00013 0.00000 0.00124 0.00124 2.08711 A3 1.64550 -0.00014 0.00000 -0.00065 -0.00066 1.64484 A4 2.02477 -0.00002 0.00000 -0.00063 -0.00063 2.02414 A5 1.71182 -0.00002 0.00000 0.00138 0.00138 1.71320 A6 1.72198 0.00017 0.00000 0.00033 0.00033 1.72231 A7 2.09547 -0.00005 0.00000 -0.00010 -0.00010 2.09537 A8 2.08749 0.00008 0.00000 0.00078 0.00078 2.08827 A9 1.64647 -0.00023 0.00000 -0.00250 -0.00250 1.64396 A10 2.02448 -0.00001 0.00000 -0.00044 -0.00044 2.02404 A11 1.71711 -0.00014 0.00000 -0.00223 -0.00223 1.71487 A12 1.71464 0.00030 0.00000 0.00424 0.00424 1.71888 A13 2.07783 -0.00021 0.00000 -0.00106 -0.00107 2.07677 A14 2.09544 0.00025 0.00000 0.00085 0.00085 2.09629 A15 2.08317 -0.00004 0.00000 0.00019 0.00019 2.08336 A16 2.07701 -0.00002 0.00000 -0.00044 -0.00044 2.07657 A17 2.09601 0.00009 0.00000 0.00021 0.00021 2.09622 A18 2.08339 -0.00008 0.00000 -0.00002 -0.00002 2.08336 A19 1.94633 -0.00002 0.00000 -0.00187 -0.00187 1.94446 A20 1.84799 -0.00004 0.00000 0.00183 0.00183 1.84983 A21 1.96532 0.00017 0.00000 -0.00030 -0.00030 1.96502 A22 1.85312 0.00010 0.00000 0.00137 0.00137 1.85449 A23 1.95067 -0.00020 0.00000 -0.00200 -0.00200 1.94866 A24 1.89304 -0.00001 0.00000 0.00143 0.00142 1.89446 A25 1.96527 -0.00015 0.00000 -0.00040 -0.00040 1.96487 A26 1.85029 0.00003 0.00000 -0.00012 -0.00012 1.85016 A27 1.94416 0.00015 0.00000 0.00009 0.00009 1.94425 A28 1.89283 0.00008 0.00000 0.00160 0.00160 1.89443 A29 1.95088 -0.00009 0.00000 -0.00191 -0.00191 1.94897 A30 1.85322 0.00000 0.00000 0.00100 0.00101 1.85423 A31 1.86098 0.00027 0.00000 0.00114 0.00113 1.86212 A32 2.28724 -0.00001 0.00000 0.00023 0.00023 2.28747 A33 2.13481 -0.00026 0.00000 -0.00139 -0.00139 2.13343 A34 1.67750 0.00019 0.00000 0.00472 0.00472 1.68222 A35 1.87580 -0.00001 0.00000 -0.00035 -0.00036 1.87544 A36 1.58091 -0.00008 0.00000 -0.00069 -0.00070 1.58021 A37 1.88578 -0.00020 0.00000 -0.00093 -0.00093 1.88484 A38 2.08643 0.00017 0.00000 0.00227 0.00227 2.08870 A39 2.21202 0.00001 0.00000 -0.00265 -0.00265 2.20936 A40 1.87407 -0.00006 0.00000 -0.00027 -0.00027 1.87380 A41 1.68390 0.00002 0.00000 -0.00013 -0.00013 1.68377 A42 1.57727 -0.00001 0.00000 -0.00021 -0.00021 1.57706 A43 1.88478 -0.00002 0.00000 0.00035 0.00035 1.88513 A44 2.21158 -0.00001 0.00000 -0.00181 -0.00181 2.20977 A45 2.08791 0.00006 0.00000 0.00188 0.00188 2.08979 A46 1.86094 0.00034 0.00000 0.00106 0.00105 1.86200 A47 2.28884 -0.00013 0.00000 -0.00039 -0.00039 2.28845 A48 2.13320 -0.00020 0.00000 -0.00064 -0.00064 2.13256 A49 1.92385 -0.00037 0.00000 -0.00093 -0.00093 1.92291 D1 2.95836 -0.00002 0.00000 -0.00107 -0.00107 2.95729 D2 0.06480 0.00001 0.00000 0.00010 0.00010 0.06491 D3 -0.60870 -0.00004 0.00000 -0.00233 -0.00234 -0.61103 D4 2.78093 -0.00001 0.00000 -0.00116 -0.00116 2.77977 D5 1.17972 0.00011 0.00000 -0.00209 -0.00209 1.17763 D6 -1.71383 0.00014 0.00000 -0.00092 -0.00092 -1.71475 D7 2.78606 -0.00006 0.00000 -0.00608 -0.00608 2.77999 D8 -1.48900 0.00003 0.00000 -0.00434 -0.00434 -1.49335 D9 0.57690 0.00008 0.00000 -0.00163 -0.00163 0.57527 D10 -0.76407 -0.00011 0.00000 -0.00741 -0.00741 -0.77148 D11 1.24404 -0.00002 0.00000 -0.00568 -0.00568 1.23836 D12 -2.97324 0.00004 0.00000 -0.00296 -0.00296 -2.97621 D13 1.04141 -0.00004 0.00000 -0.00582 -0.00582 1.03560 D14 3.04953 0.00005 0.00000 -0.00409 -0.00409 3.04544 D15 -1.16776 0.00011 0.00000 -0.00137 -0.00137 -1.16913 D16 -2.95278 -0.00009 0.00000 0.00080 0.00080 -2.95198 D17 -1.01333 -0.00024 0.00000 0.00150 0.00150 -1.01182 D18 1.23945 -0.00027 0.00000 -0.00175 -0.00175 1.23770 D19 1.21418 0.00006 0.00000 0.00175 0.00175 1.21593 D20 -3.12955 -0.00009 0.00000 0.00246 0.00246 -3.12710 D21 -0.87677 -0.00011 0.00000 -0.00080 -0.00080 -0.87757 D22 -0.84554 0.00004 0.00000 0.00198 0.00198 -0.84356 D23 1.09391 -0.00010 0.00000 0.00269 0.00269 1.09660 D24 -2.93649 -0.00013 0.00000 -0.00057 -0.00057 -2.93706 D25 -2.95610 0.00003 0.00000 -0.00117 -0.00117 -2.95727 D26 -0.06240 0.00004 0.00000 -0.00127 -0.00127 -0.06367 D27 0.60991 -0.00005 0.00000 -0.00172 -0.00172 0.60819 D28 -2.77957 -0.00004 0.00000 -0.00183 -0.00183 -2.78140 D29 -1.17085 -0.00028 0.00000 -0.00533 -0.00533 -1.17618 D30 1.72285 -0.00027 0.00000 -0.00543 -0.00544 1.71742 D31 -0.56884 0.00001 0.00000 -0.00255 -0.00255 -0.57139 D32 1.49822 0.00004 0.00000 -0.00090 -0.00090 1.49732 D33 -2.77650 0.00013 0.00000 0.00026 0.00026 -2.77624 D34 2.98047 -0.00006 0.00000 -0.00315 -0.00315 2.97732 D35 -1.23566 -0.00003 0.00000 -0.00150 -0.00150 -1.23716 D36 0.77280 0.00006 0.00000 -0.00033 -0.00033 0.77247 D37 1.17295 -0.00006 0.00000 -0.00275 -0.00275 1.17020 D38 -3.04318 -0.00003 0.00000 -0.00110 -0.00110 -3.04428 D39 -1.03472 0.00006 0.00000 0.00007 0.00006 -1.03465 D40 1.00244 0.00018 0.00000 0.00465 0.00465 1.00708 D41 2.94284 0.00016 0.00000 0.00491 0.00490 2.94774 D42 -1.24792 0.00021 0.00000 0.00676 0.00676 -1.24116 D43 3.11887 0.00006 0.00000 0.00361 0.00361 3.12248 D44 -1.22391 0.00003 0.00000 0.00387 0.00387 -1.22004 D45 0.86852 0.00009 0.00000 0.00572 0.00572 0.87424 D46 -1.10538 0.00009 0.00000 0.00365 0.00365 -1.10174 D47 0.83502 0.00007 0.00000 0.00390 0.00390 0.83892 D48 2.92745 0.00012 0.00000 0.00576 0.00576 2.93321 D49 -0.00268 0.00008 0.00000 0.00395 0.00394 0.00127 D50 2.89270 0.00008 0.00000 0.00281 0.00281 2.89551 D51 -2.89815 0.00003 0.00000 0.00396 0.00395 -2.89419 D52 -0.00277 0.00003 0.00000 0.00282 0.00282 0.00005 D53 -0.00600 0.00003 0.00000 0.00381 0.00381 -0.00218 D54 -2.04794 0.00002 0.00000 0.00318 0.00318 -2.04476 D55 2.19806 0.00003 0.00000 0.00207 0.00206 2.20013 D56 -2.21284 0.00007 0.00000 0.00820 0.00819 -2.20465 D57 2.02840 0.00007 0.00000 0.00756 0.00756 2.03596 D58 -0.00878 0.00008 0.00000 0.00645 0.00645 -0.00234 D59 2.03328 0.00007 0.00000 0.00680 0.00680 2.04008 D60 -0.00866 0.00007 0.00000 0.00616 0.00616 -0.00249 D61 -2.04584 0.00007 0.00000 0.00505 0.00505 -2.04079 D62 1.85869 0.00001 0.00000 0.00254 0.00254 1.86123 D63 -0.07239 -0.00001 0.00000 0.00131 0.00131 -0.07108 D64 -2.78124 0.00005 0.00000 0.00480 0.00480 -2.77644 D65 -1.26420 0.00001 0.00000 0.00414 0.00414 -1.26007 D66 3.08790 0.00000 0.00000 0.00291 0.00291 3.09081 D67 0.37905 0.00005 0.00000 0.00640 0.00640 0.38545 D68 0.12094 -0.00010 0.00000 -0.00430 -0.00429 0.11665 D69 -3.03734 -0.00010 0.00000 -0.00570 -0.00570 -3.04304 D70 0.00567 -0.00006 0.00000 -0.00299 -0.00299 0.00268 D71 -1.79305 -0.00005 0.00000 -0.00288 -0.00288 -1.79592 D72 1.82072 -0.00013 0.00000 -0.00443 -0.00443 1.81629 D73 1.79829 0.00007 0.00000 0.00180 0.00180 1.80009 D74 -0.00043 0.00008 0.00000 0.00191 0.00191 0.00149 D75 -2.66985 0.00000 0.00000 0.00036 0.00036 -2.66949 D76 -1.81597 0.00005 0.00000 -0.00039 -0.00039 -1.81636 D77 2.66849 0.00007 0.00000 -0.00027 -0.00027 2.66822 D78 -0.00093 -0.00002 0.00000 -0.00183 -0.00183 -0.00275 D79 -1.85844 -0.00005 0.00000 -0.00418 -0.00418 -1.86263 D80 1.26185 0.00008 0.00000 -0.00292 -0.00292 1.25893 D81 0.07303 -0.00012 0.00000 -0.00444 -0.00444 0.06858 D82 -3.08987 0.00002 0.00000 -0.00318 -0.00318 -3.09305 D83 2.78179 -0.00006 0.00000 -0.00415 -0.00415 2.77764 D84 -0.38111 0.00008 0.00000 -0.00289 -0.00289 -0.38400 D85 -0.12122 0.00014 0.00000 0.00545 0.00545 -0.11577 D86 3.03934 0.00002 0.00000 0.00433 0.00433 3.04367 Item Value Threshold Converged? Maximum Force 0.002151 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.014499 0.001800 NO RMS Displacement 0.003543 0.001200 NO Predicted change in Energy=-2.385689D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040579 1.364492 0.006239 2 6 0 -1.039345 -1.361054 0.003589 3 6 0 -1.958314 -0.696795 -0.765806 4 6 0 -1.959622 0.700573 -0.763997 5 1 0 -0.910934 2.424813 -0.105220 6 1 0 -0.907712 -2.420811 -0.110577 7 1 0 -2.506344 -1.222612 -1.523973 8 1 0 -2.508673 1.227325 -1.520771 9 6 0 -0.621124 0.779967 1.344023 10 1 0 0.327423 1.179053 1.668166 11 1 0 -1.356735 1.122915 2.063758 12 6 0 -0.618742 -0.778959 1.341997 13 1 0 -1.351511 -1.125994 2.062674 14 1 0 0.331663 -1.176293 1.662849 15 6 0 1.772295 1.154800 -0.283716 16 6 0 0.727632 0.693868 -1.228228 17 6 0 0.732422 -0.678838 -1.228919 18 6 0 1.778448 -1.133681 -0.283700 19 8 0 2.301239 0.012465 0.317324 20 1 0 0.423257 1.327026 -2.026486 21 1 0 0.430389 -1.313608 -2.026680 22 8 0 2.145775 2.250799 -0.004052 23 8 0 2.158307 -2.227042 -0.002577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725547 0.000000 3 C 2.384784 1.370297 0.000000 4 C 1.370654 2.384618 1.397370 0.000000 5 H 1.074017 3.789606 3.358245 2.122907 0.000000 6 H 3.789435 1.073986 2.122574 3.358052 4.845628 7 H 3.344117 2.122428 1.073144 2.138950 4.226334 8 H 2.122705 3.343995 2.138949 1.073141 2.447556 9 C 1.518973 2.560399 2.901773 2.498326 2.211293 10 H 2.160513 3.330317 3.829832 3.372674 2.496066 11 H 2.095637 3.242705 3.417554 2.921993 2.568685 12 C 2.560581 1.518906 2.498807 2.902100 3.527601 13 H 3.244707 2.095837 2.924504 3.419974 4.183552 14 H 3.329112 2.160311 3.372281 3.829124 4.199771 15 C 2.835544 3.783833 4.192643 3.790013 2.973973 16 C 2.258366 2.976959 3.059751 2.727066 2.634808 17 C 2.973944 2.263549 2.730358 3.060397 3.687271 18 C 3.777810 2.841513 3.792979 4.191461 4.464024 19 O 3.618355 3.625533 4.451967 4.449459 4.039309 20 H 2.505233 3.672354 3.370021 2.768471 2.583885 21 H 3.669977 2.506863 2.770588 3.370971 4.412136 22 O 3.307340 4.815655 5.110003 4.453651 3.063330 23 O 4.809580 3.312847 4.457661 5.109601 5.574094 6 7 8 9 10 6 H 0.000000 7 H 2.447243 0.000000 8 H 4.226182 2.449939 0.000000 9 C 3.527460 3.973636 3.459771 0.000000 10 H 4.201012 4.897752 4.267914 1.078925 0.000000 11 H 4.181788 4.437895 3.766525 1.084784 1.730905 12 C 2.211143 3.460297 3.973972 1.558929 2.198960 13 H 2.568371 3.769220 4.440520 2.163935 2.878836 14 H 2.495980 4.267583 4.896971 2.199183 2.355355 15 C 4.471846 5.049463 4.456709 2.918646 2.428598 16 C 3.691167 3.770803 3.292996 2.905689 2.963894 17 C 2.641060 3.297325 3.771383 3.252726 3.465383 18 C 2.983644 4.461573 5.048178 3.474115 3.356187 19 O 4.049852 5.294209 5.290532 3.191140 2.661137 20 H 4.414574 3.916087 2.976895 3.570761 3.698855 21 H 2.586090 2.980838 3.917955 4.104921 4.458234 22 O 5.582031 6.001413 5.001182 3.411215 2.692835 23 O 3.074033 5.008243 6.001522 4.310530 4.212481 11 12 13 14 15 11 H 0.000000 12 C 2.163954 0.000000 13 H 2.248916 1.084786 0.000000 14 H 2.880586 1.078930 1.730742 0.000000 15 C 3.911839 3.478423 4.523908 3.361328 0.000000 16 C 3.919928 3.253920 4.297065 3.465922 1.481851 17 C 4.295651 2.906076 3.921392 2.961484 2.310189 18 C 4.520195 2.918088 3.911800 2.425707 2.288489 19 O 4.202845 3.194150 4.205345 2.665110 1.394976 20 H 4.465437 4.107020 5.088059 4.459392 2.210613 21 H 5.085484 3.568545 4.464660 3.693403 3.306309 22 O 4.220846 4.316693 5.282529 4.220725 1.191182 23 O 5.277071 3.408346 4.218577 2.685953 3.415392 16 17 18 19 20 16 C 0.000000 17 C 1.372714 0.000000 18 C 2.310040 1.481382 0.000000 19 O 2.308523 2.308669 1.395776 0.000000 20 H 1.063367 2.180639 3.305893 3.278464 0.000000 21 H 2.180789 1.063288 2.210796 3.279163 2.640644 22 O 2.435934 3.475722 3.415822 2.266625 2.812590 23 O 3.475739 2.435980 1.191117 2.266751 4.442747 21 22 23 21 H 0.000000 22 O 4.442812 0.000000 23 O 2.813726 4.477859 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 1.368304 -1.364312 0.109484 2 6 0 1.379134 1.361209 0.104538 3 6 0 2.301531 0.692230 -0.656622 4 6 0 2.296650 -0.705128 -0.653630 5 1 0 1.234908 -2.424148 -0.002163 6 1 0 1.253139 2.421436 -0.011610 7 1 0 2.858170 1.214960 -1.410640 8 1 0 2.849648 -1.234959 -1.405364 9 6 0 0.940315 -0.776772 1.443238 10 1 0 -0.012650 -1.171386 1.759805 11 1 0 1.668389 -1.122332 2.169360 12 6 0 0.944838 0.782147 1.439884 13 1 0 1.673110 1.126578 2.166347 14 1 0 -0.006440 1.183950 1.752478 15 6 0 -1.441106 -1.142469 -0.204060 16 6 0 -0.386591 -0.686976 -1.140227 17 6 0 -0.385310 0.685737 -1.142109 18 6 0 -1.437148 1.146016 -0.206014 19 8 0 -1.969981 0.002714 0.391596 20 1 0 -0.078383 -1.322169 -1.935391 21 1 0 -0.073846 1.318470 -1.937859 22 8 0 -1.821739 -2.236565 0.073403 23 8 0 -1.814499 2.241288 0.071019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025930 0.8998782 0.6859950 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 824.1359839864 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000618 -0.000289 -0.000274 Ang= -0.08 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) = -605.603588738 A.U. after 11 cycles NFock= 11 Conv=0.89D-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 -0.000290434 -0.000116461 -0.000229606 2 6 0.000001507 0.000119808 -0.000142050 3 6 0.000195629 -0.000220435 0.000320982 4 6 0.000374871 0.000305081 0.000248798 5 1 -0.000042118 -0.000016592 0.000013756 6 1 0.000008267 0.000010646 -0.000033215 7 1 0.000046208 -0.000054617 0.000015523 8 1 0.000051780 0.000056717 -0.000000450 9 6 -0.000011093 -0.000065767 -0.000079143 10 1 0.000070789 0.000026705 -0.000011446 11 1 -0.000007023 -0.000037233 -0.000017385 12 6 -0.000102374 0.000058760 -0.000072852 13 1 -0.000036296 0.000040021 -0.000009119 14 1 0.000034835 -0.000043565 -0.000010496 15 6 -0.000146086 0.000278808 0.000019327 16 6 0.000094908 0.000438953 -0.000041271 17 6 -0.000092555 -0.000461212 -0.000002018 18 6 -0.000025817 -0.000068218 0.000079092 19 8 -0.000131320 -0.000145756 -0.000032677 20 1 -0.000033647 -0.000019810 0.000024301 21 1 0.000024791 -0.000007614 -0.000004375 22 8 0.000006280 0.000009553 -0.000011904 23 8 0.000008898 -0.000087774 -0.000023772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461212 RMS 0.000138093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499161 RMS 0.000078094 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 15 17 18 19 21 22 25 26 27 32 33 36 38 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06326 -0.00077 0.00099 0.00950 0.01560 Eigenvalues --- 0.01736 0.01827 0.01883 0.02330 0.02556 Eigenvalues --- 0.02687 0.02930 0.03216 0.03441 0.04321 Eigenvalues --- 0.04768 0.05192 0.05308 0.05487 0.06069 Eigenvalues --- 0.07030 0.07268 0.07388 0.07580 0.08379 Eigenvalues --- 0.08824 0.09180 0.09627 0.10197 0.10776 Eigenvalues --- 0.11507 0.12945 0.13130 0.14498 0.15460 Eigenvalues --- 0.15909 0.20417 0.22396 0.23354 0.24991 Eigenvalues --- 0.25912 0.26057 0.28022 0.29487 0.30380 Eigenvalues --- 0.32990 0.35102 0.35686 0.35810 0.35826 Eigenvalues --- 0.35860 0.35887 0.36008 0.36018 0.36116 Eigenvalues --- 0.37056 0.37082 0.42120 0.48810 0.58055 Eigenvalues --- 0.58443 1.10355 1.111891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R1 R20 1 0.55079 0.53592 0.16805 -0.16339 -0.15786 D75 D77 D67 D84 D3 1 -0.15534 0.14965 -0.14674 0.12806 0.12243 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02415 -0.16339 -0.00003 -0.06326 2 R2 0.00081 -0.00108 0.00010 -0.00077 3 R3 0.00253 0.01209 0.00000 0.00099 4 R4 -0.43565 0.53592 -0.00004 0.00950 5 R5 0.02419 -0.11491 0.00001 0.01560 6 R6 0.00082 0.00078 0.00000 0.01736 7 R7 0.00242 -0.00003 -0.00004 0.01827 8 R8 -0.43889 0.55079 0.00003 0.01883 9 R9 -0.21574 0.16805 0.00002 0.02330 10 R10 -0.00026 0.00180 0.00001 0.02556 11 R11 -0.00026 0.00269 -0.00001 0.02687 12 R12 0.00061 -0.00016 -0.00002 0.02930 13 R13 -0.00048 0.00027 0.00005 0.03216 14 R14 -0.24376 -0.01356 0.00003 0.03441 15 R15 -0.00048 0.00037 0.00000 0.04321 16 R16 0.00061 -0.00089 -0.00001 0.04768 17 R17 0.00165 0.01076 -0.00003 0.05192 18 R18 0.06332 -0.01049 0.00003 0.05308 19 R19 -0.00025 -0.00955 -0.00001 0.05487 20 R20 0.01124 -0.15786 -0.00004 0.06069 21 R21 0.00247 -0.00400 -0.00005 0.07030 22 R22 0.00184 0.00912 0.00002 0.07268 23 R23 0.00248 -0.00491 0.00004 0.07388 24 R24 0.06325 -0.00690 0.00003 0.07580 25 R25 -0.00024 -0.00999 0.00000 0.08379 26 A1 0.05434 -0.00041 0.00002 0.08824 27 A2 -0.13869 0.03792 0.00008 0.09180 28 A3 0.00040 -0.03625 0.00008 0.09627 29 A4 0.05213 0.00729 0.00024 0.10197 30 A5 0.04779 -0.01879 -0.00005 0.10776 31 A6 0.02880 -0.05323 -0.00001 0.11507 32 A7 0.05424 0.01008 -0.00011 0.12945 33 A8 -0.13863 0.02862 -0.00001 0.13130 34 A9 0.00150 -0.04585 -0.00001 0.14498 35 A10 0.05234 0.00358 0.00003 0.15460 36 A11 0.04533 -0.01597 -0.00011 0.15909 37 A12 0.02998 -0.04053 -0.00005 0.20417 38 A13 0.04619 0.00647 -0.00009 0.22396 39 A14 -0.00728 0.01357 -0.00008 0.23354 40 A15 -0.03808 -0.02366 0.00005 0.24991 41 A16 0.04622 0.01189 -0.00001 0.25912 42 A17 -0.00738 0.00908 0.00012 0.26057 43 A18 -0.03802 -0.01845 0.00007 0.28022 44 A19 -0.00313 0.00778 0.00002 0.29487 45 A20 0.00083 -0.00789 0.00009 0.30380 46 A21 0.04889 0.02086 0.00032 0.32990 47 A22 0.00083 -0.00628 -0.00064 0.35102 48 A23 -0.04195 -0.00748 -0.00007 0.35686 49 A24 -0.00605 -0.00928 0.00011 0.35810 50 A25 0.04880 0.01072 -0.00003 0.35826 51 A26 0.00071 -0.00540 0.00006 0.35860 52 A27 -0.00296 0.00442 -0.00001 0.35887 53 A28 -0.00599 -0.00210 -0.00014 0.36008 54 A29 -0.04197 -0.00015 -0.00022 0.36018 55 A30 0.00084 -0.00925 0.00013 0.36116 56 A31 -0.06322 0.00724 -0.00001 0.37056 57 A32 0.00631 0.01305 -0.00004 0.37082 58 A33 0.05518 -0.01966 -0.00023 0.42120 59 A34 0.02976 -0.03201 -0.00012 0.48810 60 A35 0.03395 -0.01250 0.00032 0.58055 61 A36 0.03136 -0.09648 -0.00005 0.58443 62 A37 0.02940 0.01549 0.00005 1.10355 63 A38 -0.12643 0.01635 0.00009 1.11189 64 A39 0.04442 0.03742 0.000001000.00000 65 A40 0.03166 -0.01016 0.000001000.00000 66 A41 0.03070 -0.04040 0.000001000.00000 67 A42 0.03302 -0.08508 0.000001000.00000 68 A43 0.02919 0.01525 0.000001000.00000 69 A44 0.04465 0.03494 0.000001000.00000 70 A45 -0.12609 0.01513 0.000001000.00000 71 A46 -0.06305 0.00686 0.000001000.00000 72 A47 0.00616 0.01415 0.000001000.00000 73 A48 0.05518 -0.02076 0.000001000.00000 74 A49 0.04276 -0.03686 0.000001000.00000 75 D1 0.01215 0.00213 0.000001000.00000 76 D2 0.01378 -0.00660 0.000001000.00000 77 D3 -0.06079 0.12243 0.000001000.00000 78 D4 -0.05917 0.11370 0.000001000.00000 79 D5 -0.05490 0.04626 0.000001000.00000 80 D6 -0.05328 0.03753 0.000001000.00000 81 D7 0.03266 -0.09541 0.000001000.00000 82 D8 0.03255 -0.10344 0.000001000.00000 83 D9 0.05272 -0.10817 0.000001000.00000 84 D10 -0.03442 0.01789 0.000001000.00000 85 D11 -0.03453 0.00987 0.000001000.00000 86 D12 -0.01436 0.00514 0.000001000.00000 87 D13 0.05012 -0.03027 0.000001000.00000 88 D14 0.05001 -0.03830 0.000001000.00000 89 D15 0.07018 -0.04303 0.000001000.00000 90 D16 0.00909 -0.00582 0.000001000.00000 91 D17 0.06024 -0.00436 0.000001000.00000 92 D18 0.13020 -0.00692 0.000001000.00000 93 D19 -0.05499 0.00557 0.000001000.00000 94 D20 -0.00384 0.00703 0.000001000.00000 95 D21 0.06612 0.00446 0.000001000.00000 96 D22 -0.12815 0.01564 0.000001000.00000 97 D23 -0.07700 0.01710 0.000001000.00000 98 D24 -0.00704 0.01453 0.000001000.00000 99 D25 -0.01215 0.01786 0.000001000.00000 100 D26 -0.01377 -0.00197 0.000001000.00000 101 D27 0.06104 -0.09579 0.000001000.00000 102 D28 0.05943 -0.11563 0.000001000.00000 103 D29 0.05266 -0.02671 0.000001000.00000 104 D30 0.05105 -0.04654 0.000001000.00000 105 D31 -0.05311 0.09167 0.000001000.00000 106 D32 -0.03298 0.09164 0.000001000.00000 107 D33 -0.03306 0.07982 0.000001000.00000 108 D34 0.01430 -0.01871 0.000001000.00000 109 D35 0.03443 -0.01874 0.000001000.00000 110 D36 0.03435 -0.03056 0.000001000.00000 111 D37 -0.06785 0.02037 0.000001000.00000 112 D38 -0.04773 0.02034 0.000001000.00000 113 D39 -0.04781 0.00852 0.000001000.00000 114 D40 -0.05955 0.01637 0.000001000.00000 115 D41 -0.00882 0.01498 0.000001000.00000 116 D42 -0.12937 0.01586 0.000001000.00000 117 D43 0.00425 0.01412 0.000001000.00000 118 D44 0.05498 0.01273 0.000001000.00000 119 D45 -0.06557 0.01361 0.000001000.00000 120 D46 0.07713 0.00405 0.000001000.00000 121 D47 0.12786 0.00266 0.000001000.00000 122 D48 0.00731 0.00354 0.000001000.00000 123 D49 0.00012 -0.01325 0.000001000.00000 124 D50 0.00283 -0.00064 0.000001000.00000 125 D51 -0.00261 0.00111 0.000001000.00000 126 D52 0.00011 0.01372 0.000001000.00000 127 D53 0.00003 0.01067 0.000001000.00000 128 D54 -0.02575 0.01235 0.000001000.00000 129 D55 0.00109 0.02503 0.000001000.00000 130 D56 -0.00089 -0.01038 0.000001000.00000 131 D57 -0.02667 -0.00869 0.000001000.00000 132 D58 0.00017 0.00398 0.000001000.00000 133 D59 0.02598 0.00730 0.000001000.00000 134 D60 0.00020 0.00899 0.000001000.00000 135 D61 0.02704 0.02166 0.000001000.00000 136 D62 -0.05475 0.01767 0.000001000.00000 137 D63 -0.11009 0.03988 0.000001000.00000 138 D64 -0.02065 -0.11040 0.000001000.00000 139 D65 0.04480 -0.01867 0.000001000.00000 140 D66 -0.01055 0.00354 0.000001000.00000 141 D67 0.07889 -0.14674 0.000001000.00000 142 D68 0.18629 -0.06324 0.000001000.00000 143 D69 0.09703 -0.03041 0.000001000.00000 144 D70 -0.00005 -0.01517 0.000001000.00000 145 D71 -0.05898 0.02832 0.000001000.00000 146 D72 0.09363 -0.12045 0.000001000.00000 147 D73 0.05886 -0.05007 0.000001000.00000 148 D74 -0.00006 -0.00658 0.000001000.00000 149 D75 0.15255 -0.15534 0.000001000.00000 150 D76 -0.09376 0.10616 0.000001000.00000 151 D77 -0.15268 0.14965 0.000001000.00000 152 D78 -0.00007 0.00089 0.000001000.00000 153 D79 0.05700 -0.00611 0.000001000.00000 154 D80 -0.04246 0.00808 0.000001000.00000 155 D81 0.11026 -0.02913 0.000001000.00000 156 D82 0.01081 -0.01494 0.000001000.00000 157 D83 0.02034 0.11387 0.000001000.00000 158 D84 -0.07912 0.12806 0.000001000.00000 159 D85 -0.18640 0.05926 0.000001000.00000 160 D86 -0.09735 0.04617 0.000001000.00000 RFO step: Lambda0=1.103567422D-08 Lambda=-7.79912341D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06912220 RMS(Int)= 0.00197917 Iteration 2 RMS(Cart)= 0.00242199 RMS(Int)= 0.00075734 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00075734 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59016 -0.00050 0.00000 -0.02004 -0.01995 2.57021 R2 2.02960 -0.00002 0.00000 -0.00065 -0.00065 2.02894 R3 2.87044 -0.00005 0.00000 -0.00719 -0.00717 2.86327 R4 4.26769 -0.00011 0.00000 0.00795 0.00821 4.27591 R5 2.58949 -0.00036 0.00000 -0.01998 -0.02053 2.56895 R6 2.02954 -0.00001 0.00000 -0.00089 -0.00089 2.02865 R7 2.87032 -0.00011 0.00000 -0.00494 -0.00458 2.86574 R8 4.27749 -0.00018 0.00000 -0.06153 -0.06178 4.21571 R9 2.64065 0.00023 0.00000 0.00777 0.00730 2.64795 R10 2.02795 -0.00001 0.00000 -0.00046 -0.00046 2.02749 R11 2.02794 0.00000 0.00000 0.00012 0.00012 2.02806 R12 2.03887 0.00007 0.00000 -0.00066 -0.00066 2.03821 R13 2.04994 -0.00002 0.00000 -0.00114 -0.00114 2.04881 R14 2.94595 -0.00003 0.00000 -0.00939 -0.00889 2.93706 R15 2.04995 0.00001 0.00000 -0.00001 -0.00001 2.04994 R16 2.03888 0.00004 0.00000 0.00325 0.00325 2.04213 R17 2.80029 -0.00009 0.00000 -0.00411 -0.00399 2.79631 R18 2.63612 0.00021 0.00000 0.00557 0.00540 2.64153 R19 2.25101 0.00001 0.00000 0.00024 0.00024 2.25125 R20 2.59405 0.00039 0.00000 0.02983 0.02999 2.62404 R21 2.00947 -0.00002 0.00000 0.00123 0.00123 2.01071 R22 2.79941 -0.00007 0.00000 -0.00459 -0.00457 2.79484 R23 2.00932 0.00000 0.00000 -0.00061 -0.00061 2.00871 R24 2.63763 0.00004 0.00000 -0.00349 -0.00372 2.63392 R25 2.25089 0.00008 0.00000 0.00128 0.00128 2.25217 A1 2.09535 0.00002 0.00000 -0.01642 -0.01723 2.07812 A2 2.08711 -0.00004 0.00000 0.00995 0.00977 2.09688 A3 1.64484 -0.00001 0.00000 0.00793 0.00829 1.65313 A4 2.02414 0.00002 0.00000 0.00297 0.00410 2.02824 A5 1.71320 0.00001 0.00000 0.04040 0.04163 1.75483 A6 1.72231 -0.00001 0.00000 -0.04041 -0.04195 1.68036 A7 2.09537 0.00004 0.00000 0.01278 0.01227 2.10764 A8 2.08827 -0.00008 0.00000 -0.01852 -0.01806 2.07022 A9 1.64396 -0.00001 0.00000 -0.03449 -0.03451 1.60945 A10 2.02404 0.00004 0.00000 0.00004 0.00018 2.02422 A11 1.71487 -0.00003 0.00000 -0.01011 -0.00893 1.70594 A12 1.71888 0.00004 0.00000 0.05981 0.05840 1.77728 A13 2.07677 0.00006 0.00000 -0.00249 -0.00332 2.07345 A14 2.09629 -0.00010 0.00000 -0.00719 -0.00678 2.08951 A15 2.08336 0.00004 0.00000 0.00889 0.00920 2.09256 A16 2.07657 0.00004 0.00000 0.00964 0.00943 2.08600 A17 2.09622 -0.00009 0.00000 -0.01391 -0.01382 2.08240 A18 2.08336 0.00006 0.00000 0.00606 0.00608 2.08944 A19 1.94446 -0.00002 0.00000 -0.01339 -0.01285 1.93161 A20 1.84983 -0.00001 0.00000 0.02036 0.02103 1.87085 A21 1.96502 0.00003 0.00000 -0.00616 -0.00828 1.95674 A22 1.85449 0.00002 0.00000 -0.00425 -0.00447 1.85002 A23 1.94866 0.00001 0.00000 -0.00271 -0.00274 1.94593 A24 1.89446 -0.00004 0.00000 0.00829 0.00932 1.90378 A25 1.96487 0.00002 0.00000 0.01332 0.01138 1.97625 A26 1.85016 0.00002 0.00000 -0.01382 -0.01340 1.83677 A27 1.94425 -0.00004 0.00000 -0.00523 -0.00445 1.93980 A28 1.89443 -0.00004 0.00000 0.00409 0.00524 1.89967 A29 1.94897 0.00004 0.00000 -0.00681 -0.00672 1.94225 A30 1.85423 0.00002 0.00000 0.00813 0.00780 1.86203 A31 1.86212 -0.00014 0.00000 -0.00031 -0.00042 1.86170 A32 2.28747 0.00006 0.00000 0.00470 0.00477 2.29223 A33 2.13343 0.00008 0.00000 -0.00438 -0.00435 2.12908 A34 1.68222 -0.00008 0.00000 0.05595 0.05732 1.73953 A35 1.87544 -0.00002 0.00000 -0.00911 -0.01167 1.86378 A36 1.58021 0.00004 0.00000 -0.00453 -0.00374 1.57648 A37 1.88484 0.00002 0.00000 -0.00793 -0.00824 1.87661 A38 2.08870 0.00003 0.00000 -0.00078 -0.00164 2.08706 A39 2.20936 -0.00002 0.00000 -0.00840 -0.00787 2.20149 A40 1.87380 -0.00005 0.00000 0.00710 0.00418 1.87797 A41 1.68377 -0.00009 0.00000 -0.06118 -0.06006 1.62372 A42 1.57706 0.00008 0.00000 0.02975 0.03126 1.60831 A43 1.88513 0.00004 0.00000 0.00650 0.00630 1.89142 A44 2.20977 -0.00002 0.00000 -0.00835 -0.00822 2.20155 A45 2.08979 -0.00001 0.00000 0.00993 0.01002 2.09980 A46 1.86200 -0.00012 0.00000 -0.00595 -0.00634 1.85566 A47 2.28845 0.00001 0.00000 0.00132 0.00137 2.28982 A48 2.13256 0.00011 0.00000 0.00414 0.00411 2.13667 A49 1.92291 0.00020 0.00000 0.01435 0.01390 1.93682 D1 2.95729 0.00004 0.00000 0.02075 0.02042 2.97771 D2 0.06491 0.00001 0.00000 0.01175 0.01177 0.07668 D3 -0.61103 0.00006 0.00000 0.01226 0.01263 -0.59840 D4 2.77977 0.00003 0.00000 0.00325 0.00398 2.78375 D5 1.17763 0.00003 0.00000 -0.02817 -0.02955 1.14808 D6 -1.71475 0.00000 0.00000 -0.03717 -0.03820 -1.75295 D7 2.77999 -0.00002 0.00000 -0.10260 -0.10286 2.67713 D8 -1.49335 -0.00001 0.00000 -0.10279 -0.10284 -1.59619 D9 0.57527 -0.00005 0.00000 -0.08331 -0.08278 0.49248 D10 -0.77148 0.00000 0.00000 -0.11548 -0.11556 -0.88705 D11 1.23836 0.00001 0.00000 -0.11566 -0.11554 1.12282 D12 -2.97621 -0.00003 0.00000 -0.09618 -0.09549 -3.07169 D13 1.03560 0.00001 0.00000 -0.09011 -0.08950 0.94610 D14 3.04544 0.00002 0.00000 -0.09029 -0.08947 2.95597 D15 -1.16913 -0.00002 0.00000 -0.07081 -0.06942 -1.23855 D16 -2.95198 0.00005 0.00000 0.09246 0.09232 -2.85967 D17 -1.01182 0.00003 0.00000 0.10301 0.10238 -0.90944 D18 1.23770 0.00002 0.00000 0.08964 0.08943 1.32714 D19 1.21593 0.00002 0.00000 0.10059 0.10019 1.31611 D20 -3.12710 0.00001 0.00000 0.11114 0.11025 -3.01685 D21 -0.87757 0.00000 0.00000 0.09777 0.09730 -0.78027 D22 -0.84356 0.00000 0.00000 0.09727 0.09683 -0.74673 D23 1.09660 -0.00001 0.00000 0.10782 0.10689 1.20349 D24 -2.93706 -0.00002 0.00000 0.09445 0.09395 -2.84311 D25 -2.95727 0.00000 0.00000 -0.01523 -0.01484 -2.97211 D26 -0.06367 0.00000 0.00000 -0.01754 -0.01756 -0.08123 D27 0.60819 -0.00001 0.00000 0.00002 -0.00013 0.60805 D28 -2.78140 0.00000 0.00000 -0.00229 -0.00285 -2.78425 D29 -1.17618 -0.00003 0.00000 -0.04550 -0.04422 -1.22040 D30 1.71742 -0.00003 0.00000 -0.04781 -0.04694 1.67048 D31 -0.57139 0.00003 0.00000 -0.07128 -0.07145 -0.64283 D32 1.49732 -0.00001 0.00000 -0.06764 -0.06732 1.43000 D33 -2.77624 0.00000 0.00000 -0.06847 -0.06782 -2.84406 D34 2.97732 0.00002 0.00000 -0.05988 -0.06057 2.91675 D35 -1.23716 -0.00002 0.00000 -0.05625 -0.05644 -1.29360 D36 0.77247 -0.00001 0.00000 -0.05708 -0.05694 0.71553 D37 1.17020 0.00002 0.00000 -0.08043 -0.08230 1.08790 D38 -3.04428 -0.00001 0.00000 -0.07680 -0.07817 -3.12245 D39 -1.03465 0.00000 0.00000 -0.07762 -0.07867 -1.11333 D40 1.00708 -0.00004 0.00000 0.10684 0.10682 1.11390 D41 2.94774 -0.00004 0.00000 0.09234 0.09229 3.04003 D42 -1.24116 -0.00005 0.00000 0.10192 0.10135 -1.13981 D43 3.12248 -0.00001 0.00000 0.11080 0.11114 -3.04956 D44 -1.22004 -0.00001 0.00000 0.09631 0.09662 -1.12343 D45 0.87424 -0.00002 0.00000 0.10588 0.10567 0.97991 D46 -1.10174 0.00003 0.00000 0.12291 0.12381 -0.97793 D47 0.83892 0.00003 0.00000 0.10842 0.10928 0.94820 D48 2.93321 0.00003 0.00000 0.11799 0.11833 3.05154 D49 0.00127 -0.00003 0.00000 0.02403 0.02391 0.02518 D50 2.89551 -0.00002 0.00000 0.03007 0.02972 2.92523 D51 -2.89419 -0.00001 0.00000 0.02864 0.02894 -2.86525 D52 0.00005 0.00000 0.00000 0.03467 0.03475 0.03480 D53 -0.00218 0.00003 0.00000 0.10359 0.10342 0.10124 D54 -2.04476 0.00003 0.00000 0.11018 0.10987 -1.93489 D55 2.20013 0.00001 0.00000 0.10167 0.10103 2.30116 D56 -2.20465 0.00001 0.00000 0.12869 0.12914 -2.07551 D57 2.03596 0.00001 0.00000 0.13528 0.13559 2.17155 D58 -0.00234 0.00000 0.00000 0.12677 0.12675 0.12441 D59 2.04008 0.00001 0.00000 0.13035 0.13047 2.17055 D60 -0.00249 0.00001 0.00000 0.13694 0.13692 0.13442 D61 -2.04079 -0.00001 0.00000 0.12843 0.12807 -1.91272 D62 1.86123 -0.00003 0.00000 0.03165 0.02965 1.89087 D63 -0.07108 0.00002 0.00000 0.02161 0.02181 -0.04927 D64 -2.77644 -0.00003 0.00000 0.05870 0.05843 -2.71801 D65 -1.26007 -0.00003 0.00000 0.03124 0.02959 -1.23048 D66 3.09081 0.00003 0.00000 0.02120 0.02175 3.11257 D67 0.38545 -0.00003 0.00000 0.05830 0.05837 0.44382 D68 0.11665 0.00000 0.00000 -0.04590 -0.04676 0.06989 D69 -3.04304 -0.00001 0.00000 -0.04542 -0.04658 -3.08962 D70 0.00268 -0.00002 0.00000 -0.10872 -0.10892 -0.10624 D71 -1.79592 0.00008 0.00000 -0.04543 -0.04567 -1.84160 D72 1.81629 0.00004 0.00000 -0.06695 -0.06755 1.74874 D73 1.80009 -0.00011 0.00000 -0.05267 -0.05259 1.74750 D74 0.00149 -0.00001 0.00000 0.01062 0.01066 0.01215 D75 -2.66949 -0.00005 0.00000 -0.01091 -0.01121 -2.68070 D76 -1.81636 -0.00004 0.00000 -0.09060 -0.09030 -1.90667 D77 2.66822 0.00006 0.00000 -0.02731 -0.02705 2.64117 D78 -0.00275 0.00002 0.00000 -0.04884 -0.04893 -0.05168 D79 -1.86263 0.00008 0.00000 -0.02436 -0.02216 -1.88478 D80 1.25893 0.00005 0.00000 -0.05299 -0.05123 1.20770 D81 0.06858 0.00000 0.00000 -0.03899 -0.03922 0.02936 D82 -3.09305 -0.00002 0.00000 -0.06761 -0.06829 3.12184 D83 2.77764 0.00004 0.00000 -0.02493 -0.02457 2.75306 D84 -0.38400 0.00001 0.00000 -0.05356 -0.05364 -0.43764 D85 -0.11577 0.00000 0.00000 0.05275 0.05345 -0.06232 D86 3.04367 0.00002 0.00000 0.07826 0.07938 3.12305 Item Value Threshold Converged? Maximum Force 0.000499 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.251899 0.001800 NO RMS Displacement 0.068969 0.001200 NO Predicted change in Energy=-2.790327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090154 1.365339 -0.006111 2 6 0 -0.975164 -1.358548 0.020883 3 6 0 -1.901807 -0.746412 -0.763129 4 6 0 -1.967844 0.653264 -0.762730 5 1 0 -1.044234 2.431418 -0.125013 6 1 0 -0.790451 -2.412291 -0.068201 7 1 0 -2.402076 -1.305135 -1.530381 8 1 0 -2.545867 1.158786 -1.512463 9 6 0 -0.616185 0.819480 1.325490 10 1 0 0.357562 1.211770 1.572969 11 1 0 -1.291947 1.196124 2.085053 12 6 0 -0.629489 -0.734326 1.359006 13 1 0 -1.409538 -1.063470 2.037191 14 1 0 0.301404 -1.126357 1.743134 15 6 0 1.794141 1.116482 -0.236322 16 6 0 0.730959 0.737478 -1.193209 17 6 0 0.705911 -0.649143 -1.262649 18 6 0 1.735653 -1.180541 -0.343637 19 8 0 2.316521 -0.074925 0.275157 20 1 0 0.462009 1.409730 -1.972877 21 1 0 0.373087 -1.229541 -2.088639 22 8 0 2.190785 2.182670 0.117416 23 8 0 2.045939 -2.299446 -0.075023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.726447 0.000000 3 C 2.385655 1.359431 0.000000 4 C 1.360097 2.376310 1.401232 0.000000 5 H 1.073671 3.793402 3.352793 2.102753 0.000000 6 H 3.790009 1.073513 2.119715 3.356524 4.850686 7 H 3.343048 2.108400 1.072901 2.147829 4.216708 8 H 2.104961 3.339944 2.146181 1.073202 2.408217 9 C 1.515179 2.564113 2.909840 2.493045 2.210322 10 H 2.147779 3.285067 3.794282 3.342893 2.517084 11 H 2.107681 3.299621 3.501073 2.976811 2.543955 12 C 2.546439 1.516482 2.474348 2.866769 3.520832 13 H 3.190016 2.083567 2.860882 3.331432 4.125871 14 H 3.347363 2.156314 3.358549 3.820457 4.237744 15 C 2.904150 3.723034 4.172282 3.826776 3.130147 16 C 2.262712 2.962803 3.052598 2.734218 2.676151 17 C 2.977058 2.230857 2.656911 3.015816 3.721166 18 C 3.818457 2.741002 3.687216 4.153838 4.563092 19 O 3.709300 3.542251 4.395819 4.468026 4.211480 20 H 2.505863 3.701879 3.420536 2.817958 2.593687 21 H 3.634749 2.506892 2.676851 3.283740 4.389447 22 O 3.383467 4.751082 5.109226 4.517515 3.253612 23 O 4.823948 3.165683 4.297686 5.030099 5.650906 6 7 8 9 10 6 H 0.000000 7 H 2.441536 0.000000 8 H 4.233199 2.468179 0.000000 9 C 3.523789 3.982386 3.448590 0.000000 10 H 4.140676 4.856047 4.237050 1.078573 0.000000 11 H 4.231863 4.534319 3.809965 1.084182 1.727239 12 C 2.208709 3.437506 3.937222 1.554225 2.192565 13 H 2.575901 3.710944 4.339321 2.163661 2.918023 14 H 2.475219 4.249314 4.891599 2.191502 2.344984 15 C 4.377285 5.014684 4.523936 2.887411 2.312223 16 C 3.674422 3.755245 3.319189 2.857511 2.831276 17 C 2.602787 3.187724 3.728950 3.256264 3.409557 18 C 2.823876 4.306354 5.016973 3.509589 3.360903 19 O 3.903134 5.199860 5.325453 3.240976 2.679071 20 H 4.450202 3.971055 3.053240 3.519960 3.552903 21 H 2.614362 2.831765 3.815282 4.102855 4.400865 22 O 5.480501 5.997866 5.112799 3.346164 2.534165 23 O 2.838642 4.784512 5.925393 4.333133 4.230264 11 12 13 14 15 11 H 0.000000 12 C 2.166248 0.000000 13 H 2.263157 1.084780 0.000000 14 H 2.837181 1.080650 1.737167 0.000000 15 C 3.862521 3.441591 4.492729 3.343178 0.000000 16 C 3.879370 3.245124 4.273246 3.504356 1.479741 17 C 4.313184 2.943404 3.941540 3.070194 2.314093 18 C 4.551201 2.948220 3.946426 2.532710 2.300272 19 O 4.232296 3.207572 4.238573 2.705765 1.397835 20 H 4.425922 4.109719 5.069522 4.501807 2.208210 21 H 5.106456 3.624452 4.497533 3.833832 3.309728 22 O 4.119987 4.243155 5.213952 4.142751 1.191308 23 O 5.293998 3.415253 4.234313 2.779430 3.428992 16 17 18 19 20 16 C 0.000000 17 C 1.388584 0.000000 18 C 2.325936 1.478965 0.000000 19 O 2.308702 2.299705 1.393808 0.000000 20 H 1.064020 2.191545 3.314527 3.270638 0.000000 21 H 2.190669 1.062964 2.214502 3.270720 2.643305 22 O 2.436680 3.482614 3.425041 2.266589 2.820537 23 O 3.493196 2.435084 1.191797 2.268113 4.457429 21 22 23 21 H 0.000000 22 O 4.451280 0.000000 23 O 2.828035 4.488584 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 1.437016 -1.363572 0.023035 2 6 0 1.289780 1.353637 0.192184 3 6 0 2.229277 0.794182 -0.615534 4 6 0 2.311779 -0.602733 -0.688147 5 1 0 1.404519 -2.422369 -0.152071 6 1 0 1.093333 2.408440 0.157122 7 1 0 2.728536 1.398160 -1.348383 8 1 0 2.901183 -1.061496 -1.458797 9 6 0 0.946922 -0.893969 1.377675 10 1 0 -0.023925 -1.309784 1.596475 11 1 0 1.621493 -1.302356 2.121735 12 6 0 0.941691 0.655972 1.492882 13 1 0 1.712827 0.957816 2.193585 14 1 0 0.003462 1.016636 1.889683 15 6 0 -1.448246 -1.135753 -0.216643 16 6 0 -0.382623 -0.694855 -1.143838 17 6 0 -0.373390 0.693694 -1.140133 18 6 0 -1.416014 1.164251 -0.202665 19 8 0 -1.988342 0.021071 0.352565 20 1 0 -0.100080 -1.322044 -1.955590 21 1 0 -0.041384 1.320502 -1.931825 22 8 0 -1.834891 -2.223519 0.077437 23 8 0 -1.741406 2.263870 0.121894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1998330 0.9117032 0.6909681 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 825.8759715583 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 -0.019804 -0.000341 -0.001974 Ang= -2.28 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) = -605.601483299 A.U. after 14 cycles NFock= 14 Conv=0.90D-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 0.004854968 0.003846228 0.005928564 2 6 0.005833318 -0.002931225 0.003987015 3 6 -0.009126812 0.008374263 -0.006950995 4 6 -0.009405248 -0.007799019 -0.006935438 5 1 0.002437567 0.000301283 0.000093557 6 1 -0.000047158 -0.000063108 -0.000525113 7 1 -0.001602405 0.001233830 -0.000377913 8 1 -0.000244530 -0.001574706 -0.000981720 9 6 0.003023256 0.000880543 0.001109515 10 1 -0.001709424 0.000554668 0.002215251 11 1 -0.001350202 -0.000517946 -0.000497646 12 6 0.003329297 -0.002062356 0.001986067 13 1 0.000637296 0.000088425 0.000800069 14 1 -0.000202418 0.000304140 0.000042517 15 6 0.000670605 -0.002744390 -0.002229981 16 6 0.000902735 -0.012392277 -0.003450865 17 6 -0.001103138 0.011818112 0.002072572 18 6 0.000549986 0.003553699 0.001231306 19 8 0.000740239 -0.000258352 0.003913055 20 1 -0.000815500 -0.000123072 0.000437610 21 1 0.000643493 -0.000656598 -0.000017110 22 8 0.000524441 -0.000264506 -0.000450778 23 8 0.001459636 0.000432364 -0.001399538 ------------------------------------------------------------------- Cartesian Forces: Max 0.012392277 RMS 0.003707904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012592730 RMS 0.001975715 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 36 37 38 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 --- -0.06357 -0.00448 0.00372 0.01031 0.01568 Eigenvalues --- 0.01616 0.01747 0.01905 0.02358 0.02569 Eigenvalues --- 0.02718 0.02964 0.03240 0.03444 0.04317 Eigenvalues --- 0.04749 0.05195 0.05289 0.05484 0.06019 Eigenvalues --- 0.06953 0.07173 0.07453 0.07539 0.08352 Eigenvalues --- 0.08841 0.09139 0.09574 0.10130 0.10892 Eigenvalues --- 0.11533 0.12870 0.13215 0.14539 0.15468 Eigenvalues --- 0.15972 0.20423 0.22372 0.23493 0.24971 Eigenvalues --- 0.25890 0.26211 0.28018 0.29523 0.30433 Eigenvalues --- 0.33175 0.35639 0.35800 0.35817 0.35831 Eigenvalues --- 0.35864 0.35888 0.36010 0.36087 0.36636 Eigenvalues --- 0.37059 0.37104 0.42434 0.48786 0.58101 Eigenvalues --- 0.58540 1.10355 1.111901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R1 D75 1 0.55658 0.53194 0.17009 -0.16652 -0.15774 R20 D77 D67 D84 D3 1 -0.15481 0.14525 -0.13981 0.13377 0.12030 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02685 -0.16652 -0.00160 -0.06357 2 R2 0.00083 -0.00121 0.00078 -0.00448 3 R3 0.00217 0.01240 -0.00239 0.00372 4 R4 -0.43105 0.53194 0.00301 0.01031 5 R5 0.02231 -0.11619 -0.00158 0.01568 6 R6 0.00085 0.00078 0.00030 0.01616 7 R7 0.00315 -0.00149 -0.00043 0.01747 8 R8 -0.43459 0.55658 0.00086 0.01905 9 R9 -0.21730 0.17009 0.00014 0.02358 10 R10 -0.00022 0.00161 0.00011 0.02569 11 R11 -0.00026 0.00271 -0.00039 0.02718 12 R12 0.00063 -0.00008 -0.00117 0.02964 13 R13 -0.00038 0.00027 0.00024 0.03240 14 R14 -0.24381 -0.01318 -0.00034 0.03444 15 R15 -0.00046 0.00037 -0.00037 0.04317 16 R16 0.00035 -0.00129 0.00034 0.04749 17 R17 0.00257 0.01085 0.00042 0.05195 18 R18 0.06331 -0.01158 -0.00023 0.05289 19 R19 -0.00026 -0.00946 0.00008 0.05484 20 R20 0.00846 -0.15481 0.00053 0.06019 21 R21 0.00229 -0.00377 0.00049 0.06953 22 R22 0.00144 0.00897 0.00002 0.07173 23 R23 0.00243 -0.00495 0.00038 0.07453 24 R24 0.06314 -0.00617 -0.00019 0.07539 25 R25 -0.00033 -0.01014 0.00060 0.08352 26 A1 0.05433 0.00442 -0.00083 0.08841 27 A2 -0.14057 0.03333 0.00060 0.09139 28 A3 -0.00267 -0.03720 -0.00131 0.09574 29 A4 0.05306 0.00843 0.00272 0.10130 30 A5 0.04340 -0.02409 0.00209 0.10892 31 A6 0.03246 -0.04724 -0.00005 0.11533 32 A7 0.05463 0.00995 -0.00188 0.12870 33 A8 -0.13576 0.02997 -0.00018 0.13215 34 A9 0.00655 -0.04527 -0.00042 0.14539 35 A10 0.04951 0.00543 0.00000 0.15468 36 A11 0.04565 -0.01464 0.00247 0.15972 37 A12 0.02187 -0.04643 -0.00006 0.20423 38 A13 0.04477 0.00940 -0.00016 0.22372 39 A14 -0.00665 0.01224 0.00287 0.23493 40 A15 -0.03759 -0.02427 -0.00022 0.24971 41 A16 0.04888 0.01052 -0.00053 0.25890 42 A17 -0.00722 0.00912 0.00404 0.26211 43 A18 -0.04096 -0.01787 -0.00144 0.28018 44 A19 -0.00210 0.00942 0.00108 0.29523 45 A20 -0.00130 -0.01004 -0.00245 0.30433 46 A21 0.04967 0.02091 -0.00616 0.33175 47 A22 0.00131 -0.00584 -0.00479 0.35639 48 A23 -0.04061 -0.00631 -0.00576 0.35800 49 A24 -0.00838 -0.01030 0.00167 0.35817 50 A25 0.04854 0.01144 0.00265 0.35831 51 A26 0.00130 -0.00461 -0.00105 0.35864 52 A27 -0.00244 0.00380 -0.00078 0.35888 53 A28 -0.00538 -0.00343 -0.00029 0.36010 54 A29 -0.04248 0.00078 0.00256 0.36087 55 A30 0.00031 -0.00987 0.01824 0.36636 56 A31 -0.06007 0.00546 0.00106 0.37059 57 A32 0.00432 0.01339 0.00505 0.37104 58 A33 0.05401 -0.01828 0.00517 0.42434 59 A34 0.02888 -0.03793 0.00283 0.48786 60 A35 0.03417 -0.01258 -0.00549 0.58101 61 A36 0.03134 -0.09170 -0.00202 0.58540 62 A37 0.02771 0.01655 -0.00014 1.10355 63 A38 -0.12927 0.01977 -0.00102 1.11190 64 A39 0.04676 0.03875 0.000001000.00000 65 A40 0.03199 -0.01141 0.000001000.00000 66 A41 0.02970 -0.03579 0.000001000.00000 67 A42 0.03065 -0.08786 0.000001000.00000 68 A43 0.03387 0.01292 0.000001000.00000 69 A44 0.04317 0.03655 0.000001000.00000 70 A45 -0.12693 0.01319 0.000001000.00000 71 A46 -0.06230 0.00707 0.000001000.00000 72 A47 0.00442 0.01454 0.000001000.00000 73 A48 0.05373 -0.02092 0.000001000.00000 74 A49 0.04633 -0.03738 0.000001000.00000 75 D1 0.00937 -0.00059 0.000001000.00000 76 D2 0.01183 -0.00638 0.000001000.00000 77 D3 -0.06248 0.12030 0.000001000.00000 78 D4 -0.06002 0.11451 0.000001000.00000 79 D5 -0.05235 0.04871 0.000001000.00000 80 D6 -0.04989 0.04292 0.000001000.00000 81 D7 0.04144 -0.08625 0.000001000.00000 82 D8 0.04118 -0.09394 0.000001000.00000 83 D9 0.05923 -0.10078 0.000001000.00000 84 D10 -0.02635 0.03012 0.000001000.00000 85 D11 -0.02661 0.02243 0.000001000.00000 86 D12 -0.00856 0.01559 0.000001000.00000 87 D13 0.05376 -0.02077 0.000001000.00000 88 D14 0.05350 -0.02847 0.000001000.00000 89 D15 0.07155 -0.03531 0.000001000.00000 90 D16 0.00040 -0.00191 0.000001000.00000 91 D17 0.05227 -0.00262 0.000001000.00000 92 D18 0.12293 0.00029 0.000001000.00000 93 D19 -0.06426 0.00836 0.000001000.00000 94 D20 -0.01240 0.00765 0.000001000.00000 95 D21 0.05826 0.01056 0.000001000.00000 96 D22 -0.13805 0.01775 0.000001000.00000 97 D23 -0.08619 0.01703 0.000001000.00000 98 D24 -0.01553 0.01994 0.000001000.00000 99 D25 -0.01094 0.01910 0.000001000.00000 100 D26 -0.01398 0.00390 0.000001000.00000 101 D27 0.05877 -0.09838 0.000001000.00000 102 D28 0.05573 -0.11358 0.000001000.00000 103 D29 0.05471 -0.02431 0.000001000.00000 104 D30 0.05167 -0.03951 0.000001000.00000 105 D31 -0.04572 0.10038 0.000001000.00000 106 D32 -0.02492 0.09951 0.000001000.00000 107 D33 -0.02500 0.08718 0.000001000.00000 108 D34 0.01657 -0.01232 0.000001000.00000 109 D35 0.03737 -0.01320 0.000001000.00000 110 D36 0.03729 -0.02553 0.000001000.00000 111 D37 -0.06593 0.02882 0.000001000.00000 112 D38 -0.04513 0.02795 0.000001000.00000 113 D39 -0.04521 0.01562 0.000001000.00000 114 D40 -0.06799 0.01584 0.000001000.00000 115 D41 -0.01577 0.01478 0.000001000.00000 116 D42 -0.13845 0.01801 0.000001000.00000 117 D43 -0.00535 0.01580 0.000001000.00000 118 D44 0.04688 0.01473 0.000001000.00000 119 D45 -0.07580 0.01796 0.000001000.00000 120 D46 0.06717 0.00442 0.000001000.00000 121 D47 0.11940 0.00336 0.000001000.00000 122 D48 -0.00328 0.00659 0.000001000.00000 123 D49 -0.00494 -0.01063 0.000001000.00000 124 D50 -0.00265 -0.00104 0.000001000.00000 125 D51 -0.00646 -0.00078 0.000001000.00000 126 D52 -0.00417 0.00882 0.000001000.00000 127 D53 -0.00637 0.00203 0.000001000.00000 128 D54 -0.03348 0.00315 0.000001000.00000 129 D55 -0.00571 0.01686 0.000001000.00000 130 D56 -0.01022 -0.02148 0.000001000.00000 131 D57 -0.03733 -0.02035 0.000001000.00000 132 D58 -0.00955 -0.00664 0.000001000.00000 133 D59 0.01710 -0.00430 0.000001000.00000 134 D60 -0.01001 -0.00317 0.000001000.00000 135 D61 0.01777 0.01054 0.000001000.00000 136 D62 -0.05530 0.01833 0.000001000.00000 137 D63 -0.11275 0.04237 0.000001000.00000 138 D64 -0.03132 -0.10697 0.000001000.00000 139 D65 0.04565 -0.01451 0.000001000.00000 140 D66 -0.01179 0.00953 0.000001000.00000 141 D67 0.06963 -0.13981 0.000001000.00000 142 D68 0.19217 -0.06388 0.000001000.00000 143 D69 0.10227 -0.03439 0.000001000.00000 144 D70 0.00067 -0.00787 0.000001000.00000 145 D71 -0.05777 0.03176 0.000001000.00000 146 D72 0.09290 -0.11656 0.000001000.00000 147 D73 0.05863 -0.04905 0.000001000.00000 148 D74 0.00019 -0.00942 0.000001000.00000 149 D75 0.15086 -0.15774 0.000001000.00000 150 D76 -0.09145 0.10562 0.000001000.00000 151 D77 -0.14989 0.14525 0.000001000.00000 152 D78 0.00078 -0.00307 0.000001000.00000 153 D79 0.06246 -0.00403 0.000001000.00000 154 D80 -0.03519 0.01180 0.000001000.00000 155 D81 0.11359 -0.02726 0.000001000.00000 156 D82 0.01594 -0.01144 0.000001000.00000 157 D83 0.02159 0.11795 0.000001000.00000 158 D84 -0.07606 0.13377 0.000001000.00000 159 D85 -0.19157 0.05754 0.000001000.00000 160 D86 -0.10323 0.04230 0.000001000.00000 RFO step: Lambda0=4.018105838D-05 Lambda=-4.85813077D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09589348 RMS(Int)= 0.00355939 Iteration 2 RMS(Cart)= 0.00451683 RMS(Int)= 0.00100139 Iteration 3 RMS(Cart)= 0.00000762 RMS(Int)= 0.00100137 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57021 0.01212 0.00000 0.02742 0.02815 2.59836 R2 2.02894 0.00039 0.00000 0.00154 0.00154 2.03048 R3 2.86327 0.00246 0.00000 0.01612 0.01578 2.87906 R4 4.27591 0.00229 0.00000 0.04598 0.04550 4.32140 R5 2.56895 0.01259 0.00000 0.05811 0.05848 2.62743 R6 2.02865 0.00010 0.00000 0.00112 0.00112 2.02976 R7 2.86574 0.00291 0.00000 0.00786 0.00796 2.87369 R8 4.21571 0.00134 0.00000 0.00438 0.00432 4.22003 R9 2.64795 -0.00687 0.00000 -0.01526 -0.01410 2.63384 R10 2.02749 0.00037 0.00000 0.00229 0.00229 2.02978 R11 2.02806 0.00008 0.00000 0.00017 0.00017 2.02822 R12 2.03821 -0.00083 0.00000 -0.00159 -0.00159 2.03662 R13 2.04881 0.00031 0.00000 0.00086 0.00086 2.04967 R14 2.93706 0.00060 0.00000 0.01124 0.01102 2.94808 R15 2.04994 0.00002 0.00000 0.00079 0.00079 2.05073 R16 2.04213 -0.00027 0.00000 0.00316 0.00316 2.04529 R17 2.79631 0.00096 0.00000 -0.00509 -0.00511 2.79119 R18 2.64153 -0.00169 0.00000 0.00491 0.00481 2.64634 R19 2.25125 -0.00020 0.00000 -0.00170 -0.00170 2.24955 R20 2.62404 -0.01053 0.00000 -0.06954 -0.07028 2.55376 R21 2.01071 -0.00019 0.00000 -0.00353 -0.00353 2.00717 R22 2.79484 0.00231 0.00000 0.01397 0.01404 2.80888 R23 2.00871 0.00017 0.00000 0.00025 0.00025 2.00897 R24 2.63392 -0.00188 0.00000 -0.00292 -0.00301 2.63091 R25 2.25217 -0.00034 0.00000 0.00039 0.00039 2.25256 A1 2.07812 -0.00072 0.00000 -0.00268 -0.00269 2.07542 A2 2.09688 0.00155 0.00000 0.02749 0.02723 2.12411 A3 1.65313 0.00041 0.00000 -0.01442 -0.01459 1.63854 A4 2.02824 -0.00073 0.00000 -0.01291 -0.01289 2.01536 A5 1.75483 0.00023 0.00000 -0.00477 -0.00345 1.75138 A6 1.68036 -0.00082 0.00000 -0.00767 -0.00919 1.67116 A7 2.10764 -0.00089 0.00000 -0.00330 -0.00285 2.10479 A8 2.07022 0.00148 0.00000 -0.00283 -0.00328 2.06694 A9 1.60945 0.00095 0.00000 0.04324 0.04185 1.65131 A10 2.02422 -0.00063 0.00000 -0.00280 -0.00298 2.02124 A11 1.70594 0.00047 0.00000 -0.00871 -0.00767 1.69827 A12 1.77728 -0.00137 0.00000 -0.01432 -0.01419 1.76309 A13 2.07345 -0.00124 0.00000 -0.01108 -0.01212 2.06133 A14 2.08951 0.00246 0.00000 0.02205 0.02186 2.11137 A15 2.09256 -0.00134 0.00000 -0.02129 -0.02118 2.07138 A16 2.08600 -0.00124 0.00000 -0.00780 -0.00822 2.07778 A17 2.08240 0.00245 0.00000 0.01718 0.01744 2.09984 A18 2.08944 -0.00136 0.00000 -0.01200 -0.01203 2.07741 A19 1.93161 0.00078 0.00000 0.01705 0.01710 1.94871 A20 1.87085 -0.00021 0.00000 -0.00337 -0.00243 1.86842 A21 1.95674 -0.00036 0.00000 -0.00314 -0.00478 1.95196 A22 1.85002 -0.00034 0.00000 -0.00343 -0.00371 1.84632 A23 1.94593 -0.00044 0.00000 -0.00159 -0.00131 1.94462 A24 1.90378 0.00058 0.00000 -0.00604 -0.00539 1.89838 A25 1.97625 -0.00078 0.00000 -0.01616 -0.01794 1.95831 A26 1.83677 0.00015 0.00000 -0.00167 -0.00197 1.83479 A27 1.93980 0.00093 0.00000 0.01127 0.01244 1.95224 A28 1.89967 0.00034 0.00000 -0.01155 -0.01052 1.88915 A29 1.94225 -0.00027 0.00000 0.01353 0.01344 1.95568 A30 1.86203 -0.00033 0.00000 0.00414 0.00393 1.86596 A31 1.86170 0.00258 0.00000 -0.00020 -0.00105 1.86065 A32 2.29223 -0.00108 0.00000 0.00036 0.00041 2.29264 A33 2.12908 -0.00150 0.00000 0.00054 0.00065 2.12973 A34 1.73953 0.00000 0.00000 -0.04593 -0.04361 1.69592 A35 1.86378 0.00091 0.00000 -0.00586 -0.00970 1.85408 A36 1.57648 -0.00061 0.00000 -0.01054 -0.00891 1.56756 A37 1.87661 0.00006 0.00000 0.01678 0.01649 1.89310 A38 2.08706 -0.00038 0.00000 0.00774 0.00649 2.09355 A39 2.20149 0.00018 0.00000 0.00572 0.00539 2.20688 A40 1.87797 0.00136 0.00000 0.02692 0.02295 1.90092 A41 1.62372 0.00061 0.00000 0.03991 0.04151 1.66522 A42 1.60831 -0.00086 0.00000 -0.03215 -0.03020 1.57811 A43 1.89142 -0.00024 0.00000 -0.00495 -0.00517 1.88625 A44 2.20155 -0.00016 0.00000 -0.00003 -0.00004 2.20151 A45 2.09980 -0.00004 0.00000 -0.00806 -0.00817 2.09163 A46 1.85566 0.00224 0.00000 0.00790 0.00736 1.86301 A47 2.28982 -0.00083 0.00000 -0.00644 -0.00628 2.28354 A48 2.13667 -0.00137 0.00000 -0.00042 -0.00031 2.13636 A49 1.93682 -0.00471 0.00000 -0.02414 -0.02454 1.91228 D1 2.97771 -0.00078 0.00000 0.00178 0.00104 2.97875 D2 0.07668 0.00008 0.00000 0.01567 0.01556 0.09224 D3 -0.59840 -0.00071 0.00000 0.02915 0.02933 -0.56907 D4 2.78375 0.00015 0.00000 0.04304 0.04385 2.82761 D5 1.14808 -0.00113 0.00000 0.01658 0.01428 1.16236 D6 -1.75295 -0.00026 0.00000 0.03047 0.02880 -1.72414 D7 2.67713 0.00104 0.00000 -0.06712 -0.06803 2.60910 D8 -1.59619 0.00091 0.00000 -0.06424 -0.06490 -1.66109 D9 0.49248 0.00128 0.00000 -0.07568 -0.07584 0.41665 D10 -0.88705 0.00108 0.00000 -0.03841 -0.03864 -0.92569 D11 1.12282 0.00096 0.00000 -0.03553 -0.03551 1.08731 D12 -3.07169 0.00133 0.00000 -0.04698 -0.04644 -3.11813 D13 0.94610 0.00073 0.00000 -0.05117 -0.05045 0.89564 D14 2.95597 0.00061 0.00000 -0.04830 -0.04732 2.90864 D15 -1.23855 0.00097 0.00000 -0.05974 -0.05825 -1.29680 D16 -2.85967 -0.00163 0.00000 -0.13256 -0.13220 -2.99187 D17 -0.90944 -0.00130 0.00000 -0.13412 -0.13357 -1.04302 D18 1.32714 -0.00112 0.00000 -0.13350 -0.13345 1.19369 D19 1.31611 -0.00104 0.00000 -0.12496 -0.12496 1.19115 D20 -3.01685 -0.00070 0.00000 -0.12652 -0.12633 3.14000 D21 -0.78027 -0.00053 0.00000 -0.12590 -0.12621 -0.90648 D22 -0.74673 -0.00011 0.00000 -0.10837 -0.10840 -0.85513 D23 1.20349 0.00023 0.00000 -0.10993 -0.10977 1.09373 D24 -2.84311 0.00040 0.00000 -0.10931 -0.10965 -2.95276 D25 -2.97211 0.00059 0.00000 0.01606 0.01665 -2.95546 D26 -0.08123 -0.00016 0.00000 -0.03296 -0.03333 -0.11456 D27 0.60805 0.00082 0.00000 0.03962 0.04001 0.64806 D28 -2.78425 0.00008 0.00000 -0.00940 -0.00997 -2.79423 D29 -1.22040 0.00158 0.00000 0.03183 0.03289 -1.18751 D30 1.67048 0.00084 0.00000 -0.01719 -0.01709 1.65339 D31 -0.64283 -0.00068 0.00000 -0.08945 -0.08975 -0.73258 D32 1.43000 -0.00059 0.00000 -0.11341 -0.11320 1.31681 D33 -2.84406 -0.00045 0.00000 -0.10404 -0.10361 -2.94767 D34 2.91675 -0.00036 0.00000 -0.06688 -0.06753 2.84922 D35 -1.29360 -0.00027 0.00000 -0.09084 -0.09097 -1.38457 D36 0.71553 -0.00013 0.00000 -0.08147 -0.08139 0.63414 D37 1.08790 0.00008 0.00000 -0.04776 -0.04980 1.03810 D38 -3.12245 0.00017 0.00000 -0.07172 -0.07325 3.08749 D39 -1.11333 0.00031 0.00000 -0.06235 -0.06366 -1.17699 D40 1.11390 0.00028 0.00000 -0.12429 -0.12572 0.98818 D41 3.04003 0.00049 0.00000 -0.11057 -0.11078 2.92925 D42 -1.13981 0.00042 0.00000 -0.11837 -0.11910 -1.25892 D43 -3.04956 -0.00039 0.00000 -0.12085 -0.12176 3.11186 D44 -1.12343 -0.00018 0.00000 -0.10714 -0.10682 -1.23024 D45 0.97991 -0.00025 0.00000 -0.11494 -0.11515 0.86477 D46 -0.97793 -0.00128 0.00000 -0.13040 -0.13090 -1.10883 D47 0.94820 -0.00107 0.00000 -0.11668 -0.11595 0.83225 D48 3.05154 -0.00114 0.00000 -0.12448 -0.12428 2.92726 D49 0.02518 -0.00031 0.00000 -0.00881 -0.00885 0.01633 D50 2.92523 -0.00065 0.00000 -0.01870 -0.01908 2.90614 D51 -2.86525 -0.00012 0.00000 0.03392 0.03366 -2.83159 D52 0.03480 -0.00046 0.00000 0.02404 0.02343 0.05822 D53 0.10124 -0.00052 0.00000 0.10274 0.10175 0.20299 D54 -1.93489 -0.00047 0.00000 0.12199 0.12119 -1.81370 D55 2.30116 -0.00012 0.00000 0.11611 0.11507 2.41622 D56 -2.07551 -0.00095 0.00000 0.08384 0.08381 -1.99170 D57 2.17155 -0.00090 0.00000 0.10309 0.10324 2.27479 D58 0.12441 -0.00054 0.00000 0.09722 0.09712 0.22153 D59 2.17055 -0.00063 0.00000 0.09268 0.09237 2.26292 D60 0.13442 -0.00058 0.00000 0.11194 0.11181 0.24623 D61 -1.91272 -0.00022 0.00000 0.10606 0.10569 -1.80703 D62 1.89087 0.00043 0.00000 -0.08323 -0.08675 1.80413 D63 -0.04927 -0.00058 0.00000 -0.06337 -0.06326 -0.11253 D64 -2.71801 -0.00038 0.00000 -0.12083 -0.12148 -2.83949 D65 -1.23048 0.00048 0.00000 -0.12383 -0.12670 -1.35718 D66 3.11257 -0.00053 0.00000 -0.10397 -0.10321 3.00935 D67 0.44382 -0.00033 0.00000 -0.16143 -0.16143 0.28239 D68 0.06989 0.00095 0.00000 0.06505 0.06323 0.13312 D69 -3.08962 0.00090 0.00000 0.10099 0.09860 -2.99102 D70 -0.10624 0.00050 0.00000 0.13783 0.13746 0.03122 D71 -1.84160 -0.00062 0.00000 0.08455 0.08361 -1.75798 D72 1.74874 0.00042 0.00000 0.11730 0.11608 1.86482 D73 1.74750 0.00090 0.00000 0.09055 0.09096 1.83846 D74 0.01215 -0.00022 0.00000 0.03728 0.03711 0.04926 D75 -2.68070 0.00082 0.00000 0.07002 0.06958 -2.61112 D76 -1.90667 0.00049 0.00000 0.15389 0.15470 -1.75196 D77 2.64117 -0.00063 0.00000 0.10061 0.10085 2.74202 D78 -0.05168 0.00040 0.00000 0.13336 0.13332 0.08164 D79 -1.88478 -0.00075 0.00000 -0.04046 -0.03718 -1.92196 D80 1.20770 -0.00009 0.00000 -0.01576 -0.01319 1.19450 D81 0.02936 0.00089 0.00000 0.00225 0.00217 0.03153 D82 3.12184 0.00155 0.00000 0.02696 0.02615 -3.13519 D83 2.75306 -0.00011 0.00000 -0.02586 -0.02548 2.72758 D84 -0.43764 0.00055 0.00000 -0.00116 -0.00150 -0.43914 D85 -0.06232 -0.00107 0.00000 -0.04288 -0.04182 -0.10414 D86 3.12305 -0.00166 0.00000 -0.06467 -0.06308 3.05997 Item Value Threshold Converged? Maximum Force 0.012593 0.000450 NO RMS Force 0.001976 0.000300 NO Maximum Displacement 0.474109 0.001800 NO RMS Displacement 0.095842 0.001200 NO Predicted change in Energy=-3.751584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066027 1.344571 0.036386 2 6 0 -1.011447 -1.370898 -0.018304 3 6 0 -1.956477 -0.707979 -0.793288 4 6 0 -1.981425 0.684876 -0.749397 5 1 0 -0.985378 2.412896 -0.045437 6 1 0 -0.840288 -2.423489 -0.146594 7 1 0 -2.456754 -1.207302 -1.602067 8 1 0 -2.543243 1.219317 -1.491478 9 6 0 -0.551122 0.746525 1.339597 10 1 0 0.457817 1.061388 1.550342 11 1 0 -1.160441 1.153879 2.139119 12 6 0 -0.677542 -0.808332 1.354478 13 1 0 -1.521553 -1.074505 1.982531 14 1 0 0.195739 -1.282956 1.782883 15 6 0 1.779636 1.192752 -0.328642 16 6 0 0.722351 0.699158 -1.234262 17 6 0 0.734688 -0.651967 -1.210395 18 6 0 1.762899 -1.086483 -0.228890 19 8 0 2.299401 0.070845 0.328806 20 1 0 0.375214 1.313056 -2.028484 21 1 0 0.462705 -1.295662 -2.011558 22 8 0 2.199319 2.289498 -0.133472 23 8 0 2.111144 -2.176781 0.104040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.716568 0.000000 3 C 2.386256 1.390375 0.000000 4 C 1.374993 2.387795 1.393770 0.000000 5 H 1.074485 3.783982 3.352935 2.115118 0.000000 6 H 3.779248 1.074105 2.146407 3.365635 4.839618 7 H 3.336270 2.150344 1.074115 2.129159 4.206409 8 H 2.128901 3.350501 2.132190 1.073289 2.437746 9 C 1.523531 2.557201 2.939354 2.532482 2.209908 10 H 2.166646 3.245829 3.801588 3.373494 2.540846 11 H 2.113472 3.324330 3.563594 3.039327 2.527461 12 C 2.554071 1.520692 2.501728 2.890687 3.525739 13 H 3.137979 2.086000 2.833491 3.281820 4.069657 14 H 3.397970 2.170093 3.405772 3.876190 4.289186 15 C 2.872994 3.802467 4.217489 3.818449 3.035500 16 C 2.286788 2.961375 3.057877 2.746944 2.695652 17 C 2.963646 2.233144 2.723872 3.062179 3.702586 18 C 3.739414 2.796825 3.780947 4.174758 4.453351 19 O 3.610263 3.627785 4.469693 4.457021 4.051548 20 H 2.518304 3.628673 3.323714 2.753983 2.644491 21 H 3.674496 2.480292 2.771641 3.389595 4.440268 22 O 3.403560 4.870399 5.166320 4.520265 3.188302 23 O 4.743302 3.227226 4.416799 5.066218 5.538586 6 7 8 9 10 6 H 0.000000 7 H 2.492082 0.000000 8 H 4.240142 2.430677 0.000000 9 C 3.513029 4.012762 3.493861 0.000000 10 H 4.087669 4.855858 4.275976 1.077734 0.000000 11 H 4.257293 4.609997 3.885571 1.084639 1.724521 12 C 2.210981 3.473605 3.961271 1.560059 2.196191 13 H 2.610949 3.706963 4.286515 2.161308 2.943932 14 H 2.469220 4.301084 4.948215 2.207509 2.370382 15 C 4.469266 5.032779 4.476625 2.900788 2.301096 16 C 3.657292 3.725127 3.316750 2.872060 2.820497 17 C 2.598175 3.262989 3.784909 3.179866 3.260968 18 C 2.927616 4.439107 5.045166 3.342868 3.079327 19 O 4.037989 5.289890 5.299398 3.098988 2.421726 20 H 4.356687 3.814980 2.968931 3.538789 3.588614 21 H 2.539267 2.949361 3.953647 4.053223 4.271164 22 O 5.608175 6.005280 5.047906 3.480750 2.715936 23 O 2.972311 4.971557 5.978501 4.142461 3.912930 11 12 13 14 15 11 H 0.000000 12 C 2.167746 0.000000 13 H 2.262878 1.085197 0.000000 14 H 2.811457 1.082321 1.741379 0.000000 15 C 3.838673 3.588169 4.623832 3.618894 0.000000 16 C 3.889907 3.306630 4.304503 3.648185 1.477036 17 C 4.251098 2.932136 3.932422 3.106176 2.296169 18 C 4.378653 2.922358 3.959564 2.557698 2.281478 19 O 4.052246 3.269120 4.318139 2.893529 1.400382 20 H 4.444377 4.129530 5.038494 4.614976 2.208243 21 H 5.085565 3.587180 4.465304 3.803842 3.280048 22 O 4.212159 4.481838 5.444160 4.522076 1.190410 23 O 5.092947 3.348585 4.235591 2.699298 3.413336 16 17 18 19 20 16 C 0.000000 17 C 1.351392 0.000000 18 C 2.298266 1.486397 0.000000 19 O 2.307606 2.310828 1.392217 0.000000 20 H 1.062150 2.158658 3.304844 3.286701 0.000000 21 H 2.156597 1.063099 2.216340 3.273850 2.610240 22 O 2.433588 3.457907 3.405410 2.268510 2.805685 23 O 3.462777 2.438736 1.192001 2.266668 4.442981 21 22 23 21 H 0.000000 22 O 4.404135 0.000000 23 O 2.823026 4.473459 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 1.280942 -1.430850 0.224429 2 6 0 1.458164 1.270983 0.004358 3 6 0 2.349001 0.484122 -0.717032 4 6 0 2.254945 -0.900506 -0.588379 5 1 0 1.110231 -2.491538 0.206587 6 1 0 1.378195 2.324378 -0.189718 7 1 0 2.895917 0.888649 -1.548274 8 1 0 2.774669 -1.525175 -1.289540 9 6 0 0.809241 -0.712360 1.482372 10 1 0 -0.224366 -0.927242 1.699144 11 1 0 1.375760 -1.119787 2.312734 12 6 0 1.067473 0.824203 1.404448 13 1 0 1.926434 1.056221 2.025743 14 1 0 0.234642 1.396409 1.792253 15 6 0 -1.538697 -1.061779 -0.184861 16 6 0 -0.436585 -0.715994 -1.105413 17 6 0 -0.334015 0.630237 -1.163747 18 6 0 -1.328697 1.209687 -0.223418 19 8 0 -1.965881 0.138373 0.396705 20 1 0 -0.137138 -1.404745 -1.856490 21 1 0 -0.002323 1.198111 -1.999019 22 8 0 -2.051661 -2.105026 0.071222 23 8 0 -1.585290 2.343934 0.038328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2086150 0.8963552 0.6864098 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 824.4283703597 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998289 0.042434 0.001076 0.040211 Ang= 6.70 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) = -605.600999550 A.U. after 15 cycles NFock= 15 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 -0.003045794 0.001756284 -0.000345358 2 6 -0.012841641 0.004458892 -0.009006653 3 6 0.016422477 -0.008853599 0.006163861 4 6 0.003367122 0.002348150 0.006129990 5 1 0.002306171 -0.000117865 -0.000844935 6 1 -0.001371482 0.000177446 -0.000986283 7 1 -0.000323439 -0.002266442 0.002658356 8 1 0.000249847 0.001361066 0.001244396 9 6 -0.002125305 -0.001641458 -0.000723110 10 1 -0.001670049 0.000230095 0.000664095 11 1 -0.001354626 -0.000738823 -0.000656255 12 6 -0.001677209 0.002486885 -0.001155693 13 1 0.001111127 -0.000441321 0.001075392 14 1 -0.000630796 0.001285197 -0.002254812 15 6 0.004102686 0.002243479 -0.002165322 16 6 -0.002530606 0.021478543 -0.001318393 17 6 0.000693435 -0.021954919 0.001935316 18 6 0.001014166 -0.003841106 0.000515702 19 8 -0.001388574 0.000751761 -0.001706619 20 1 0.001684598 0.000875991 -0.000954902 21 1 -0.000475770 -0.001453540 0.000735102 22 8 -0.001340482 0.000695468 0.001608189 23 8 -0.000175857 0.001159816 -0.000612065 ------------------------------------------------------------------- Cartesian Forces: Max 0.021954919 RMS 0.005100749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020009960 RMS 0.002599427 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 35 39 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 --- -0.06381 -0.00865 0.00180 0.01099 0.01591 Eigenvalues --- 0.01700 0.01837 0.01908 0.02355 0.02581 Eigenvalues --- 0.02743 0.02993 0.03255 0.03468 0.04318 Eigenvalues --- 0.04779 0.05224 0.05325 0.05495 0.06043 Eigenvalues --- 0.06950 0.07267 0.07368 0.07547 0.08279 Eigenvalues --- 0.08757 0.08956 0.09773 0.10251 0.10782 Eigenvalues --- 0.11473 0.12945 0.13152 0.14374 0.15339 Eigenvalues --- 0.15942 0.20400 0.22516 0.23677 0.24985 Eigenvalues --- 0.25821 0.26555 0.28070 0.29490 0.30485 Eigenvalues --- 0.33177 0.35660 0.35816 0.35828 0.35862 Eigenvalues --- 0.35886 0.35919 0.36011 0.36088 0.37043 Eigenvalues --- 0.37070 0.38837 0.42571 0.48776 0.58283 Eigenvalues --- 0.58535 1.10358 1.111901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R1 D75 1 0.55715 0.53465 0.17026 -0.16665 -0.15657 R20 D77 D67 D84 R5 1 -0.15037 0.14640 -0.13934 0.13081 -0.12246 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02219 -0.16665 0.00071 -0.06381 2 R2 0.00067 -0.00118 -0.00015 -0.00865 3 R3 0.00369 0.01044 0.00049 0.00180 4 R4 -0.43063 0.53465 0.00053 0.01099 5 R5 0.01853 -0.12246 -0.00035 0.01591 6 R6 0.00072 0.00069 -0.00077 0.01700 7 R7 -0.00033 -0.00032 0.00113 0.01837 8 R8 -0.43313 0.55715 -0.00005 0.01908 9 R9 -0.21749 0.17026 0.00074 0.02355 10 R10 -0.00036 0.00145 -0.00080 0.02581 11 R11 -0.00026 0.00262 -0.00174 0.02743 12 R12 0.00070 -0.00027 0.00159 0.02993 13 R13 -0.00041 0.00030 -0.00054 0.03255 14 R14 -0.24667 -0.01319 0.00047 0.03468 15 R15 -0.00048 0.00037 0.00102 0.04318 16 R16 0.00012 -0.00155 -0.00058 0.04779 17 R17 0.00066 0.01192 -0.00002 0.05224 18 R18 0.06239 -0.01051 0.00130 0.05325 19 R19 -0.00013 -0.00954 0.00083 0.05495 20 R20 0.01163 -0.15037 0.00033 0.06043 21 R21 0.00238 -0.00369 0.00056 0.06950 22 R22 0.00197 0.00847 0.00005 0.07267 23 R23 0.00226 -0.00466 0.00045 0.07368 24 R24 0.06542 -0.00659 -0.00009 0.07547 25 R25 -0.00033 -0.01025 -0.00028 0.08279 26 A1 0.05800 0.00349 -0.00008 0.08757 27 A2 -0.14342 0.03030 -0.00011 0.08956 28 A3 -0.00442 -0.03453 -0.00117 0.09773 29 A4 0.05452 0.00870 -0.00126 0.10251 30 A5 0.04396 -0.02494 0.00183 0.10782 31 A6 0.03411 -0.04810 -0.00094 0.11473 32 A7 0.05270 0.01096 -0.00050 0.12945 33 A8 -0.13513 0.03160 -0.00096 0.13152 34 A9 0.00177 -0.04505 0.00127 0.14374 35 A10 0.05127 0.00499 0.00013 0.15339 36 A11 0.04610 -0.01583 -0.00244 0.15942 37 A12 0.02318 -0.04531 0.00175 0.20400 38 A13 0.04746 0.00849 0.00347 0.22516 39 A14 -0.00946 0.01174 -0.00713 0.23677 40 A15 -0.03693 -0.02293 0.00008 0.24985 41 A16 0.04826 0.01222 0.00129 0.25821 42 A17 -0.00740 0.00784 -0.00871 0.26555 43 A18 -0.03994 -0.01889 0.00410 0.28070 44 A19 -0.00168 0.00975 0.00054 0.29490 45 A20 -0.00476 -0.00885 0.00438 0.30485 46 A21 0.05435 0.01785 0.00093 0.33177 47 A22 0.00187 -0.00560 0.00128 0.35660 48 A23 -0.04395 -0.00535 -0.00012 0.35816 49 A24 -0.00757 -0.01004 0.00025 0.35828 50 A25 0.04700 0.01561 0.00051 0.35862 51 A26 0.00565 -0.00576 0.00068 0.35886 52 A27 -0.00507 0.00269 0.00294 0.35919 53 A28 -0.00480 -0.00500 -0.00046 0.36011 54 A29 -0.04128 -0.00009 -0.00028 0.36088 55 A30 -0.00071 -0.00955 0.00165 0.37043 56 A31 -0.06489 0.00777 0.00108 0.37070 57 A32 0.00864 0.01203 -0.02724 0.38837 58 A33 0.05795 -0.02031 0.00222 0.42571 59 A34 0.02685 -0.03627 0.00078 0.48776 60 A35 0.03758 -0.01315 0.00476 0.58283 61 A36 0.03090 -0.09238 0.00910 0.58535 62 A37 0.02981 0.01444 -0.00124 1.10358 63 A38 -0.12784 0.01370 0.00021 1.11190 64 A39 0.04874 0.03742 0.000001000.00000 65 A40 0.02893 -0.01120 0.000001000.00000 66 A41 0.02934 -0.03775 0.000001000.00000 67 A42 0.02991 -0.08545 0.000001000.00000 68 A43 0.02943 0.01498 0.000001000.00000 69 A44 0.04584 0.03633 0.000001000.00000 70 A45 -0.12667 0.01513 0.000001000.00000 71 A46 -0.06319 0.00635 0.000001000.00000 72 A47 0.00607 0.01456 0.000001000.00000 73 A48 0.05489 -0.02054 0.000001000.00000 74 A49 0.04292 -0.03455 0.000001000.00000 75 D1 0.00993 -0.00341 0.000001000.00000 76 D2 0.01158 -0.00583 0.000001000.00000 77 D3 -0.06409 0.11906 0.000001000.00000 78 D4 -0.06245 0.11664 0.000001000.00000 79 D5 -0.05061 0.04507 0.000001000.00000 80 D6 -0.04896 0.04265 0.000001000.00000 81 D7 0.04690 -0.08688 0.000001000.00000 82 D8 0.04548 -0.09362 0.000001000.00000 83 D9 0.06441 -0.10120 0.000001000.00000 84 D10 -0.02196 0.03029 0.000001000.00000 85 D11 -0.02339 0.02355 0.000001000.00000 86 D12 -0.00446 0.01598 0.000001000.00000 87 D13 0.05770 -0.02083 0.000001000.00000 88 D14 0.05627 -0.02757 0.000001000.00000 89 D15 0.07520 -0.03515 0.000001000.00000 90 D16 0.01312 -0.00807 0.000001000.00000 91 D17 0.06425 -0.00907 0.000001000.00000 92 D18 0.13598 -0.00612 0.000001000.00000 93 D19 -0.05384 0.00162 0.000001000.00000 94 D20 -0.00272 0.00062 0.000001000.00000 95 D21 0.06901 0.00357 0.000001000.00000 96 D22 -0.12829 0.01014 0.000001000.00000 97 D23 -0.07717 0.00914 0.000001000.00000 98 D24 -0.00544 0.01209 0.000001000.00000 99 D25 -0.01050 0.01724 0.000001000.00000 100 D26 -0.01256 0.00315 0.000001000.00000 101 D27 0.05229 -0.09866 0.000001000.00000 102 D28 0.05023 -0.11276 0.000001000.00000 103 D29 0.05550 -0.02712 0.000001000.00000 104 D30 0.05344 -0.04121 0.000001000.00000 105 D31 -0.03611 0.09990 0.000001000.00000 106 D32 -0.01421 0.09852 0.000001000.00000 107 D33 -0.01429 0.08522 0.000001000.00000 108 D34 0.02030 -0.01168 0.000001000.00000 109 D35 0.04221 -0.01306 0.000001000.00000 110 D36 0.04212 -0.02636 0.000001000.00000 111 D37 -0.06197 0.02976 0.000001000.00000 112 D38 -0.04007 0.02838 0.000001000.00000 113 D39 -0.04015 0.01508 0.000001000.00000 114 D40 -0.05727 0.00918 0.000001000.00000 115 D41 -0.00676 0.00751 0.000001000.00000 116 D42 -0.12900 0.01065 0.000001000.00000 117 D43 0.00501 0.00861 0.000001000.00000 118 D44 0.05553 0.00694 0.000001000.00000 119 D45 -0.06671 0.01008 0.000001000.00000 120 D46 0.07793 -0.00206 0.000001000.00000 121 D47 0.12844 -0.00373 0.000001000.00000 122 D48 0.00620 -0.00059 0.000001000.00000 123 D49 -0.00635 -0.00993 0.000001000.00000 124 D50 -0.00338 -0.00367 0.000001000.00000 125 D51 -0.00873 -0.00211 0.000001000.00000 126 D52 -0.00577 0.00415 0.000001000.00000 127 D53 -0.00742 0.00061 0.000001000.00000 128 D54 -0.03770 0.00192 0.000001000.00000 129 D55 -0.00969 0.01684 0.000001000.00000 130 D56 -0.01302 -0.02194 0.000001000.00000 131 D57 -0.04331 -0.02062 0.000001000.00000 132 D58 -0.01530 -0.00571 0.000001000.00000 133 D59 0.01442 -0.00599 0.000001000.00000 134 D60 -0.01587 -0.00468 0.000001000.00000 135 D61 0.01215 0.01024 0.000001000.00000 136 D62 -0.05015 0.01855 0.000001000.00000 137 D63 -0.10923 0.04366 0.000001000.00000 138 D64 -0.01958 -0.10815 0.000001000.00000 139 D65 0.05187 -0.01263 0.000001000.00000 140 D66 -0.00721 0.01248 0.000001000.00000 141 D67 0.08244 -0.13934 0.000001000.00000 142 D68 0.18793 -0.06651 0.000001000.00000 143 D69 0.09811 -0.03931 0.000001000.00000 144 D70 -0.00093 -0.01067 0.000001000.00000 145 D71 -0.05852 0.03039 0.000001000.00000 146 D72 0.08943 -0.11597 0.000001000.00000 147 D73 0.05603 -0.05127 0.000001000.00000 148 D74 -0.00156 -0.01021 0.000001000.00000 149 D75 0.14639 -0.15657 0.000001000.00000 150 D76 -0.09487 0.10534 0.000001000.00000 151 D77 -0.15247 0.14640 0.000001000.00000 152 D78 -0.00452 0.00003 0.000001000.00000 153 D79 0.06725 -0.00487 0.000001000.00000 154 D80 -0.03516 0.01172 0.000001000.00000 155 D81 0.11673 -0.02816 0.000001000.00000 156 D82 0.01432 -0.01158 0.000001000.00000 157 D83 0.03209 0.11422 0.000001000.00000 158 D84 -0.07031 0.13081 0.000001000.00000 159 D85 -0.19064 0.05917 0.000001000.00000 160 D86 -0.09821 0.04373 0.000001000.00000 RFO step: Lambda0=8.003990595D-06 Lambda=-8.65043748D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05326870 RMS(Int)= 0.00201188 Iteration 2 RMS(Cart)= 0.00233539 RMS(Int)= 0.00060643 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00060643 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59836 -0.00544 0.00000 -0.00952 -0.00964 2.58872 R2 2.03048 0.00012 0.00000 -0.00093 -0.00093 2.02955 R3 2.87906 -0.00293 0.00000 -0.00347 -0.00345 2.87561 R4 4.32140 0.00109 0.00000 -0.09301 -0.09296 4.22845 R5 2.62743 -0.01789 0.00000 -0.01132 -0.01136 2.61607 R6 2.02976 -0.00027 0.00000 0.00011 0.00011 2.02987 R7 2.87369 -0.00063 0.00000 -0.00719 -0.00721 2.86648 R8 4.22003 0.00004 0.00000 0.07690 0.07693 4.29696 R9 2.63384 0.00654 0.00000 0.00377 0.00362 2.63746 R10 2.02978 -0.00080 0.00000 -0.00056 -0.00056 2.02923 R11 2.02822 -0.00031 0.00000 0.00017 0.00017 2.02839 R12 2.03662 -0.00137 0.00000 0.00568 0.00568 2.04230 R13 2.04967 0.00000 0.00000 -0.00032 -0.00032 2.04935 R14 2.94808 -0.00132 0.00000 -0.00307 -0.00305 2.94503 R15 2.05073 -0.00013 0.00000 -0.00023 -0.00023 2.05050 R16 2.04529 -0.00197 0.00000 -0.00274 -0.00274 2.04255 R17 2.79119 0.00010 0.00000 0.01114 0.01118 2.80238 R18 2.64634 0.00180 0.00000 -0.01442 -0.01449 2.63185 R19 2.24955 0.00043 0.00000 0.00160 0.00160 2.25115 R20 2.55376 0.02001 0.00000 0.01832 0.01857 2.57233 R21 2.00717 0.00067 0.00000 0.00172 0.00172 2.00889 R22 2.80888 -0.00056 0.00000 -0.01216 -0.01213 2.79675 R23 2.00897 0.00045 0.00000 -0.00144 -0.00144 2.00753 R24 2.63091 0.00299 0.00000 0.00801 0.00792 2.63883 R25 2.25256 -0.00128 0.00000 -0.00066 -0.00066 2.25189 A1 2.07542 0.00280 0.00000 0.00968 0.00946 2.08489 A2 2.12411 -0.00395 0.00000 -0.02109 -0.02213 2.10198 A3 1.63854 -0.00175 0.00000 0.00358 0.00453 1.64307 A4 2.01536 0.00097 0.00000 0.00276 0.00379 2.01914 A5 1.75138 -0.00184 0.00000 -0.02955 -0.02934 1.72204 A6 1.67116 0.00388 0.00000 0.04651 0.04573 1.71690 A7 2.10479 0.00061 0.00000 -0.01083 -0.01109 2.09371 A8 2.06694 -0.00218 0.00000 0.02289 0.02169 2.08863 A9 1.65131 -0.00005 0.00000 -0.00036 0.00059 1.65190 A10 2.02124 0.00128 0.00000 0.00165 0.00256 2.02380 A11 1.69827 -0.00114 0.00000 0.02253 0.02275 1.72102 A12 1.76309 0.00185 0.00000 -0.05420 -0.05478 1.70831 A13 2.06133 0.00226 0.00000 0.01039 0.00975 2.07107 A14 2.11137 -0.00342 0.00000 -0.00709 -0.00716 2.10421 A15 2.07138 0.00176 0.00000 0.00659 0.00672 2.07810 A16 2.07778 0.00131 0.00000 -0.00363 -0.00418 2.07360 A17 2.09984 -0.00226 0.00000 0.00031 0.00055 2.10039 A18 2.07741 0.00109 0.00000 0.00616 0.00645 2.08386 A19 1.94871 -0.00034 0.00000 -0.00453 -0.00363 1.94508 A20 1.86842 0.00022 0.00000 -0.01618 -0.01504 1.85338 A21 1.95196 0.00004 0.00000 0.01973 0.01647 1.96843 A22 1.84632 0.00016 0.00000 0.01077 0.01022 1.85654 A23 1.94462 0.00048 0.00000 -0.00641 -0.00555 1.93907 A24 1.89838 -0.00057 0.00000 -0.00449 -0.00330 1.89508 A25 1.95831 0.00240 0.00000 0.00206 -0.00152 1.95679 A26 1.83479 -0.00042 0.00000 0.01808 0.01875 1.85354 A27 1.95224 -0.00101 0.00000 -0.01246 -0.01112 1.94112 A28 1.88915 -0.00085 0.00000 0.01033 0.01153 1.90068 A29 1.95568 -0.00061 0.00000 -0.00815 -0.00754 1.94814 A30 1.86596 0.00040 0.00000 -0.00766 -0.00808 1.85788 A31 1.86065 -0.00180 0.00000 0.00078 0.00072 1.86137 A32 2.29264 0.00085 0.00000 -0.00768 -0.00778 2.28486 A33 2.12973 0.00096 0.00000 0.00732 0.00721 2.13694 A34 1.69592 0.00172 0.00000 -0.02628 -0.02587 1.67005 A35 1.85408 -0.00254 0.00000 0.02249 0.02175 1.87583 A36 1.56756 0.00117 0.00000 0.03224 0.03235 1.59991 A37 1.89310 -0.00084 0.00000 -0.00627 -0.00647 1.88662 A38 2.09355 -0.00031 0.00000 -0.00667 -0.00666 2.08690 A39 2.20688 0.00101 0.00000 -0.00221 -0.00266 2.20422 A40 1.90092 -0.00161 0.00000 -0.02453 -0.02513 1.87579 A41 1.66522 0.00312 0.00000 0.03362 0.03399 1.69921 A42 1.57811 -0.00094 0.00000 -0.02829 -0.02801 1.55010 A43 1.88625 -0.00184 0.00000 0.00255 0.00247 1.88872 A44 2.20151 0.00152 0.00000 0.01078 0.01047 2.21199 A45 2.09163 0.00022 0.00000 -0.00172 -0.00166 2.08997 A46 1.86301 -0.00123 0.00000 -0.00119 -0.00120 1.86181 A47 2.28354 0.00058 0.00000 0.00619 0.00617 2.28972 A48 2.13636 0.00065 0.00000 -0.00476 -0.00479 2.13157 A49 1.91228 0.00578 0.00000 0.00786 0.00781 1.92009 D1 2.97875 -0.00035 0.00000 -0.00126 -0.00086 2.97789 D2 0.09224 -0.00113 0.00000 -0.01477 -0.01463 0.07761 D3 -0.56907 -0.00060 0.00000 -0.02500 -0.02412 -0.59320 D4 2.82761 -0.00139 0.00000 -0.03851 -0.03789 2.78971 D5 1.16236 0.00223 0.00000 0.02894 0.02868 1.19104 D6 -1.72414 0.00145 0.00000 0.01544 0.01490 -1.70924 D7 2.60910 0.00007 0.00000 0.11633 0.11578 2.72487 D8 -1.66109 0.00021 0.00000 0.11739 0.11739 -1.54370 D9 0.41665 -0.00033 0.00000 0.11305 0.11318 0.52983 D10 -0.92569 0.00028 0.00000 0.09510 0.09488 -0.83080 D11 1.08731 0.00041 0.00000 0.09617 0.09650 1.18381 D12 -3.11813 -0.00012 0.00000 0.09183 0.09229 -3.02585 D13 0.89564 0.00043 0.00000 0.08639 0.08649 0.98213 D14 2.90864 0.00056 0.00000 0.08746 0.08810 2.99675 D15 -1.29680 0.00003 0.00000 0.08312 0.08389 -1.21292 D16 -2.99187 0.00250 0.00000 -0.02190 -0.02201 -3.01387 D17 -1.04302 0.00159 0.00000 -0.03252 -0.03330 -1.07631 D18 1.19369 0.00253 0.00000 -0.01796 -0.01767 1.17602 D19 1.19115 0.00039 0.00000 -0.02731 -0.02754 1.16361 D20 3.14000 -0.00052 0.00000 -0.03793 -0.03883 3.10117 D21 -0.90648 0.00042 0.00000 -0.02338 -0.02320 -0.92968 D22 -0.85513 -0.00123 0.00000 -0.03601 -0.03641 -0.89153 D23 1.09373 -0.00214 0.00000 -0.04663 -0.04770 1.04603 D24 -2.95276 -0.00121 0.00000 -0.03208 -0.03207 -2.98482 D25 -2.95546 -0.00140 0.00000 0.00774 0.00714 -2.94832 D26 -0.11456 0.00115 0.00000 0.04597 0.04562 -0.06895 D27 0.64806 -0.00103 0.00000 -0.02591 -0.02675 0.62131 D28 -2.79423 0.00152 0.00000 0.01233 0.01172 -2.78250 D29 -1.18751 -0.00265 0.00000 0.03191 0.03198 -1.15553 D30 1.65339 -0.00010 0.00000 0.07015 0.07045 1.72384 D31 -0.73258 0.00038 0.00000 0.11869 0.11832 -0.61426 D32 1.31681 0.00036 0.00000 0.14297 0.14287 1.45968 D33 -2.94767 0.00009 0.00000 0.13814 0.13845 -2.80922 D34 2.84922 0.00085 0.00000 0.09025 0.08958 2.93880 D35 -1.38457 0.00083 0.00000 0.11453 0.11413 -1.27044 D36 0.63414 0.00056 0.00000 0.10970 0.10971 0.74385 D37 1.03810 0.00075 0.00000 0.09325 0.09227 1.13037 D38 3.08749 0.00072 0.00000 0.11753 0.11683 -3.07887 D39 -1.17699 0.00045 0.00000 0.11270 0.11241 -1.06458 D40 0.98818 -0.00043 0.00000 -0.04084 -0.04011 0.94807 D41 2.92925 -0.00153 0.00000 -0.03025 -0.03020 2.89905 D42 -1.25892 -0.00122 0.00000 -0.03307 -0.03346 -1.29237 D43 3.11186 -0.00001 0.00000 -0.04807 -0.04724 3.06462 D44 -1.23024 -0.00112 0.00000 -0.03747 -0.03734 -1.26758 D45 0.86477 -0.00081 0.00000 -0.04030 -0.04059 0.82418 D46 -1.10883 0.00147 0.00000 -0.05335 -0.05212 -1.16095 D47 0.83225 0.00036 0.00000 -0.04275 -0.04222 0.79003 D48 2.92726 0.00067 0.00000 -0.04558 -0.04547 2.88179 D49 0.01633 0.00066 0.00000 -0.01382 -0.01378 0.00255 D50 2.90614 0.00094 0.00000 -0.00133 -0.00099 2.90515 D51 -2.83159 -0.00091 0.00000 -0.04873 -0.04921 -2.88080 D52 0.05822 -0.00063 0.00000 -0.03624 -0.03642 0.02180 D53 0.20299 -0.00059 0.00000 -0.14759 -0.14796 0.05503 D54 -1.81370 -0.00091 0.00000 -0.17704 -0.17721 -1.99090 D55 2.41622 -0.00051 0.00000 -0.16938 -0.17009 2.24614 D56 -1.99170 -0.00054 0.00000 -0.15184 -0.15155 -2.14326 D57 2.27479 -0.00085 0.00000 -0.18129 -0.18080 2.09399 D58 0.22153 -0.00045 0.00000 -0.17363 -0.17368 0.04785 D59 2.26292 -0.00066 0.00000 -0.15857 -0.15882 2.10410 D60 0.24623 -0.00098 0.00000 -0.18802 -0.18806 0.05817 D61 -1.80703 -0.00057 0.00000 -0.18036 -0.18094 -1.98798 D62 1.80413 -0.00161 0.00000 0.03909 0.03860 1.84273 D63 -0.11253 0.00067 0.00000 0.02681 0.02683 -0.08569 D64 -2.83949 0.00071 0.00000 0.06017 0.06009 -2.77940 D65 -1.35718 -0.00063 0.00000 0.06437 0.06393 -1.29325 D66 3.00935 0.00165 0.00000 0.05209 0.05216 3.06151 D67 0.28239 0.00169 0.00000 0.08545 0.08542 0.36781 D68 0.13312 -0.00019 0.00000 -0.02505 -0.02520 0.10791 D69 -2.99102 -0.00106 0.00000 -0.04723 -0.04768 -3.03871 D70 0.03122 0.00134 0.00000 0.03412 0.03416 0.06537 D71 -1.75798 -0.00076 0.00000 0.00499 0.00510 -1.75288 D72 1.86482 -0.00046 0.00000 -0.01909 -0.01922 1.84560 D73 1.83846 0.00190 0.00000 0.01159 0.01151 1.84997 D74 0.04926 -0.00020 0.00000 -0.01754 -0.01754 0.03172 D75 -2.61112 0.00010 0.00000 -0.04162 -0.04186 -2.65298 D76 -1.75196 0.00141 0.00000 -0.02598 -0.02590 -1.77787 D77 2.74202 -0.00069 0.00000 -0.05511 -0.05496 2.68706 D78 0.08164 -0.00039 0.00000 -0.07919 -0.07928 0.00236 D79 -1.92196 0.00077 0.00000 0.01427 0.01470 -1.90726 D80 1.19450 0.00078 0.00000 0.02522 0.02557 1.22008 D81 0.03153 -0.00017 0.00000 0.00154 0.00161 0.03314 D82 -3.13519 -0.00016 0.00000 0.01249 0.01248 -3.12271 D83 2.72758 0.00002 0.00000 0.02780 0.02777 2.75535 D84 -0.43914 0.00003 0.00000 0.03875 0.03864 -0.40050 D85 -0.10414 0.00016 0.00000 0.01479 0.01491 -0.08923 D86 3.05997 0.00014 0.00000 0.00479 0.00506 3.06503 Item Value Threshold Converged? Maximum Force 0.020010 0.000450 NO RMS Force 0.002599 0.000300 NO Maximum Displacement 0.214917 0.001800 NO RMS Displacement 0.053261 0.001200 NO Predicted change in Energy=-4.260445D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021618 1.347242 0.014807 2 6 0 -1.060691 -1.372248 -0.010462 3 6 0 -1.977871 -0.681344 -0.783702 4 6 0 -1.953194 0.713993 -0.764784 5 1 0 -0.891047 2.409397 -0.075965 6 1 0 -0.939327 -2.431576 -0.140534 7 1 0 -2.526661 -1.182951 -1.558500 8 1 0 -2.498037 1.260736 -1.510677 9 6 0 -0.583513 0.739605 1.339358 10 1 0 0.397470 1.088627 1.628941 11 1 0 -1.274170 1.114003 2.086949 12 6 0 -0.647669 -0.817516 1.339572 13 1 0 -1.408255 -1.137875 2.044039 14 1 0 0.282702 -1.254394 1.673981 15 6 0 1.758711 1.197855 -0.318480 16 6 0 0.712004 0.686333 -1.236030 17 6 0 0.746667 -0.673981 -1.200543 18 6 0 1.784078 -1.085128 -0.228399 19 8 0 2.307207 0.087968 0.319449 20 1 0 0.391432 1.286509 -2.052805 21 1 0 0.462129 -1.337426 -1.979930 22 8 0 2.125897 2.309039 -0.095906 23 8 0 2.162972 -2.164460 0.105536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.719888 0.000000 3 C 2.380588 1.384366 0.000000 4 C 1.369891 2.391227 1.395683 0.000000 5 H 1.073993 3.786015 3.351829 2.115898 0.000000 6 H 3.782904 1.074161 2.134373 3.363363 4.841644 7 H 3.338013 2.140402 1.073821 2.134771 4.216409 8 H 2.124711 3.353985 2.137929 1.073377 2.441360 9 C 1.521707 2.551399 2.910449 2.510796 2.210412 10 H 2.164745 3.296935 3.820457 3.375780 2.512253 11 H 2.100465 3.259777 3.458193 2.958625 2.550103 12 C 2.565349 1.516875 2.509238 2.911740 3.532130 13 H 3.231575 2.096833 2.920446 3.408204 4.164740 14 H 3.350018 2.157764 3.388036 3.849851 4.226507 15 C 2.804216 3.827444 4.208309 3.769821 2.923673 16 C 2.237597 2.980305 3.051322 2.706680 2.623828 17 C 2.947754 2.273853 2.756250 3.066856 3.667970 18 C 3.721224 2.867515 3.824090 4.182314 4.403548 19 O 3.572066 3.685622 4.491178 4.440551 3.971677 20 H 2.505079 3.653603 3.331165 2.735698 2.610273 21 H 3.658951 2.489778 2.795532 3.393918 4.415297 22 O 3.293047 4.869652 5.124096 4.430638 3.018678 23 O 4.741508 3.321604 4.487422 5.097624 5.502739 6 7 8 9 10 6 H 0.000000 7 H 2.467654 0.000000 8 H 4.235567 2.444323 0.000000 9 C 3.517538 3.983670 3.472705 0.000000 10 H 4.160516 4.885733 4.274434 1.080741 0.000000 11 H 4.200586 4.487095 3.802932 1.084469 1.733434 12 C 2.209291 3.473179 3.983329 1.558442 2.193041 13 H 2.581843 3.772420 4.424586 2.168342 2.896594 14 H 2.484266 4.283288 4.919394 2.199621 2.346262 15 C 4.525907 5.056709 4.420994 2.905930 2.378520 16 C 3.694369 3.753286 3.272572 2.883370 2.910126 17 C 2.656188 3.331945 3.790437 3.196671 3.351822 18 C 3.039338 4.512339 5.048150 3.375352 3.177673 19 O 4.135175 5.339308 5.274004 3.133865 2.522535 20 H 4.387693 3.854587 2.939999 3.571608 3.687065 21 H 2.558246 3.022305 3.966512 4.052789 4.349007 22 O 5.645442 5.998289 4.947856 3.444416 2.729828 23 O 3.123485 5.071985 6.005756 4.183191 4.002541 11 12 13 14 15 11 H 0.000000 12 C 2.163756 0.000000 13 H 2.256274 1.085078 0.000000 14 H 2.864209 1.080871 1.734893 0.000000 15 C 3.871884 3.549862 4.589858 3.487409 0.000000 16 C 3.894865 3.277804 4.310694 3.524044 1.482953 17 C 4.253031 2.901200 3.922524 2.969012 2.303484 18 C 4.421526 2.905778 3.918896 2.429369 2.284900 19 O 4.123477 3.254512 4.275694 2.781243 1.392713 20 H 4.465596 4.124909 5.089267 4.511867 2.210248 21 H 5.056059 3.538510 4.441901 3.659256 3.296845 22 O 4.213480 4.419119 5.380595 4.384965 1.191258 23 O 5.146674 3.352134 4.191101 2.612213 3.412972 16 17 18 19 20 16 C 0.000000 17 C 1.361219 0.000000 18 C 2.302768 1.479976 0.000000 19 O 2.306996 2.307863 1.396409 0.000000 20 H 1.063061 2.167040 3.300391 3.276322 0.000000 21 H 2.170581 1.062339 2.208860 3.274631 2.625898 22 O 2.435601 3.467119 3.413908 2.266837 2.807737 23 O 3.468736 2.435835 1.191650 2.267156 4.439141 21 22 23 21 H 0.000000 22 O 4.428812 0.000000 23 O 2.815319 4.478186 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 1.267374 -1.398471 0.204804 2 6 0 1.477052 1.307108 0.021318 3 6 0 2.359886 0.516196 -0.693897 4 6 0 2.247600 -0.871363 -0.593893 5 1 0 1.071815 -2.454060 0.173977 6 1 0 1.424109 2.362298 -0.172572 7 1 0 2.949802 0.936049 -1.486875 8 1 0 2.767509 -1.494045 -1.296815 9 6 0 0.849699 -0.687313 1.483629 10 1 0 -0.155173 -0.957313 1.775746 11 1 0 1.505023 -1.058513 2.263907 12 6 0 1.011249 0.860138 1.393963 13 1 0 1.780476 1.174262 2.091824 14 1 0 0.105481 1.372689 1.685780 15 6 0 -1.493204 -1.097897 -0.185698 16 6 0 -0.403779 -0.707373 -1.112949 17 6 0 -0.353664 0.652188 -1.157650 18 6 0 -1.376786 1.183612 -0.229674 19 8 0 -1.979978 0.079666 0.376480 20 1 0 -0.110032 -1.373667 -1.887457 21 1 0 -0.017255 1.249314 -1.969335 22 8 0 -1.932345 -2.169113 0.094924 23 8 0 -1.691968 2.302200 0.033860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2068758 0.9003836 0.6861725 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 824.7171668688 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.000096 0.001393 -0.013638 Ang= -1.57 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) = -605.602953545 A.U. after 14 cycles NFock= 14 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 0.001118976 0.002662264 0.000699609 2 6 -0.008446774 0.004458141 -0.007979139 3 6 0.009748530 -0.006281873 0.005794514 4 6 -0.001303193 -0.002225457 0.002151635 5 1 0.001132833 0.000188053 0.000083734 6 1 -0.000445985 0.000161054 -0.000407109 7 1 0.000598686 -0.001164006 0.001268741 8 1 0.000375729 0.000391346 0.000469045 9 6 0.000342370 0.000429364 0.000761253 10 1 -0.002415844 0.000182079 0.000179913 11 1 -0.000062632 0.000107486 -0.000077120 12 6 0.000175644 0.000944459 -0.000987807 13 1 0.000080613 0.000360404 -0.000009739 14 1 -0.001429797 0.000058146 -0.000288010 15 6 0.001521052 0.002582297 -0.002546963 16 6 0.000204169 0.011979246 -0.000372328 17 6 -0.002113293 -0.013066310 0.000782702 18 6 0.001648761 -0.001724120 -0.000482521 19 8 -0.000606603 -0.000546084 0.001109636 20 1 0.000294157 0.000660993 -0.000039869 21 1 0.000167106 -0.000495058 -0.000635376 22 8 -0.000419488 -0.000433591 0.000661252 23 8 -0.000165016 0.000771169 -0.000136055 ------------------------------------------------------------------- Cartesian Forces: Max 0.013066310 RMS 0.003196508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012985094 RMS 0.001623135 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 18 19 27 30 31 32 33 35 38 39 40 41 42 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 --- -0.06325 0.00045 0.00369 0.00454 0.01066 Eigenvalues --- 0.01673 0.01725 0.01854 0.01911 0.02377 Eigenvalues --- 0.02682 0.03083 0.03290 0.03461 0.04261 Eigenvalues --- 0.04766 0.05210 0.05363 0.05536 0.05993 Eigenvalues --- 0.06820 0.06968 0.07300 0.07545 0.08039 Eigenvalues --- 0.08614 0.08858 0.09656 0.10264 0.10369 Eigenvalues --- 0.11490 0.12806 0.12990 0.14487 0.15427 Eigenvalues --- 0.16065 0.20497 0.22854 0.23805 0.24950 Eigenvalues --- 0.25906 0.27104 0.28216 0.29451 0.30610 Eigenvalues --- 0.33203 0.35660 0.35820 0.35829 0.35863 Eigenvalues --- 0.35885 0.35979 0.36016 0.36093 0.37043 Eigenvalues --- 0.37072 0.41777 0.44328 0.48787 0.57988 Eigenvalues --- 0.59056 1.10358 1.111911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R1 D75 1 0.56002 0.52855 0.17047 -0.16578 -0.15628 D77 R20 D67 R5 D84 1 0.15102 -0.14365 -0.13675 -0.13009 0.12985 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02285 -0.16578 -0.00027 -0.06325 2 R2 0.00079 -0.00087 0.00038 0.00045 3 R3 0.00360 0.01023 0.00011 0.00369 4 R4 -0.43065 0.52855 0.00009 0.00454 5 R5 0.02197 -0.13009 -0.00015 0.01066 6 R6 0.00077 0.00078 0.00002 0.01673 7 R7 0.00103 -0.00035 -0.00020 0.01725 8 R8 -0.43847 0.56002 -0.00001 0.01854 9 R9 -0.21635 0.17047 -0.00010 0.01911 10 R10 -0.00035 0.00102 0.00022 0.02377 11 R11 -0.00029 0.00236 -0.00060 0.02682 12 R12 0.00034 -0.00172 0.00106 0.03083 13 R13 -0.00042 0.00013 -0.00004 0.03290 14 R14 -0.24467 -0.01227 0.00022 0.03461 15 R15 -0.00050 0.00039 -0.00004 0.04261 16 R16 0.00032 -0.00167 -0.00002 0.04766 17 R17 0.00048 0.01331 0.00004 0.05210 18 R18 0.06310 -0.01297 0.00096 0.05363 19 R19 -0.00025 -0.00971 0.00069 0.05536 20 R20 0.01244 -0.14365 0.00033 0.05993 21 R21 0.00243 -0.00346 0.00096 0.06820 22 R22 0.00285 0.00800 -0.00003 0.06968 23 R23 0.00253 -0.00444 0.00015 0.07300 24 R24 0.06379 -0.00528 -0.00004 0.07545 25 R25 -0.00031 -0.01029 -0.00078 0.08039 26 A1 0.05598 0.00574 0.00048 0.08614 27 A2 -0.14042 0.03062 -0.00048 0.08858 28 A3 -0.00038 -0.03400 0.00043 0.09656 29 A4 0.05212 0.00928 -0.00045 0.10264 30 A5 0.04688 -0.02866 -0.00026 0.10369 31 A6 0.03003 -0.04712 -0.00032 0.11490 32 A7 0.05352 0.01183 -0.00014 0.12806 33 A8 -0.13822 0.02803 -0.00071 0.12990 34 A9 -0.00023 -0.04644 0.00024 0.14487 35 A10 0.05326 0.00379 -0.00018 0.15427 36 A11 0.04488 -0.01625 -0.00096 0.16065 37 A12 0.02937 -0.04196 0.00114 0.20497 38 A13 0.04754 0.00811 0.00195 0.22854 39 A14 -0.00843 0.01046 -0.00254 0.23805 40 A15 -0.03825 -0.02152 0.00048 0.24950 41 A16 0.04626 0.01417 0.00033 0.25906 42 A17 -0.00733 0.00577 -0.00401 0.27104 43 A18 -0.03833 -0.01973 0.00260 0.28216 44 A19 -0.00224 0.00876 0.00029 0.29451 45 A20 -0.00168 -0.00795 0.00175 0.30610 46 A21 0.05113 0.01807 -0.00016 0.33203 47 A22 0.00091 -0.00715 0.00020 0.35660 48 A23 -0.04277 -0.00436 0.00008 0.35820 49 A24 -0.00637 -0.00971 0.00028 0.35829 50 A25 0.04774 0.01489 -0.00007 0.35863 51 A26 0.00218 -0.00675 -0.00015 0.35885 52 A27 -0.00349 0.00327 0.00121 0.35979 53 A28 -0.00686 -0.00498 -0.00057 0.36016 54 A29 -0.04037 0.00127 0.00032 0.36093 55 A30 0.00039 -0.00974 0.00019 0.37043 56 A31 -0.06354 0.00693 0.00024 0.37072 57 A32 0.00735 0.01227 -0.00733 0.41777 58 A33 0.05570 -0.01906 -0.01626 0.44328 59 A34 0.02784 -0.03342 -0.00059 0.48787 60 A35 0.03516 -0.01233 0.00340 0.57988 61 A36 0.03013 -0.09828 0.00662 0.59056 62 A37 0.03080 0.01401 -0.00031 1.10358 63 A38 -0.12721 0.01799 -0.00045 1.11191 64 A39 0.04329 0.04036 0.000001000.00000 65 A40 0.03116 -0.01311 0.000001000.00000 66 A41 0.03028 -0.03758 0.000001000.00000 67 A42 0.03353 -0.08358 0.000001000.00000 68 A43 0.02842 0.01311 0.000001000.00000 69 A44 0.04709 0.03450 0.000001000.00000 70 A45 -0.12605 0.01529 0.000001000.00000 71 A46 -0.06135 0.00678 0.000001000.00000 72 A47 0.00545 0.01548 0.000001000.00000 73 A48 0.05467 -0.02202 0.000001000.00000 74 A49 0.04429 -0.03327 0.000001000.00000 75 D1 0.01062 -0.00747 0.000001000.00000 76 D2 0.01306 -0.00571 0.000001000.00000 77 D3 -0.06170 0.11527 0.000001000.00000 78 D4 -0.05926 0.11703 0.000001000.00000 79 D5 -0.05487 0.04500 0.000001000.00000 80 D6 -0.05243 0.04676 0.000001000.00000 81 D7 0.03737 -0.08637 0.000001000.00000 82 D8 0.03636 -0.09497 0.000001000.00000 83 D9 0.05625 -0.10175 0.000001000.00000 84 D10 -0.02915 0.03087 0.000001000.00000 85 D11 -0.03016 0.02227 0.000001000.00000 86 D12 -0.01027 0.01549 0.000001000.00000 87 D13 0.05445 -0.02441 0.000001000.00000 88 D14 0.05344 -0.03301 0.000001000.00000 89 D15 0.07333 -0.03979 0.000001000.00000 90 D16 0.01454 -0.00615 0.000001000.00000 91 D17 0.06604 -0.00648 0.000001000.00000 92 D18 0.13640 -0.00832 0.000001000.00000 93 D19 -0.05102 0.00044 0.000001000.00000 94 D20 0.00049 0.00011 0.000001000.00000 95 D21 0.07084 -0.00173 0.000001000.00000 96 D22 -0.12433 0.00960 0.000001000.00000 97 D23 -0.07283 0.00927 0.000001000.00000 98 D24 -0.00247 0.00743 0.000001000.00000 99 D25 -0.01176 0.01542 0.000001000.00000 100 D26 -0.01364 -0.00057 0.000001000.00000 101 D27 0.05845 -0.10061 0.000001000.00000 102 D28 0.05657 -0.11659 0.000001000.00000 103 D29 0.05221 -0.02943 0.000001000.00000 104 D30 0.05032 -0.04541 0.000001000.00000 105 D31 -0.04825 0.09758 0.000001000.00000 106 D32 -0.02871 0.09560 0.000001000.00000 107 D33 -0.02878 0.08186 0.000001000.00000 108 D34 0.01675 -0.01556 0.000001000.00000 109 D35 0.03630 -0.01755 0.000001000.00000 110 D36 0.03622 -0.03128 0.000001000.00000 111 D37 -0.06406 0.02444 0.000001000.00000 112 D38 -0.04452 0.02245 0.000001000.00000 113 D39 -0.04459 0.00871 0.000001000.00000 114 D40 -0.05466 0.01084 0.000001000.00000 115 D41 -0.00385 0.00687 0.000001000.00000 116 D42 -0.12499 0.00897 0.000001000.00000 117 D43 0.00872 0.00945 0.000001000.00000 118 D44 0.05953 0.00548 0.000001000.00000 119 D45 -0.06161 0.00758 0.000001000.00000 120 D46 0.08185 -0.00071 0.000001000.00000 121 D47 0.13266 -0.00469 0.000001000.00000 122 D48 0.01152 -0.00259 0.000001000.00000 123 D49 -0.00103 -0.00819 0.000001000.00000 124 D50 0.00076 -0.00640 0.000001000.00000 125 D51 -0.00348 0.00275 0.000001000.00000 126 D52 -0.00168 0.00454 0.000001000.00000 127 D53 -0.00134 0.00223 0.000001000.00000 128 D54 -0.02804 0.00486 0.000001000.00000 129 D55 -0.00047 0.01916 0.000001000.00000 130 D56 -0.00413 -0.02011 0.000001000.00000 131 D57 -0.03084 -0.01748 0.000001000.00000 132 D58 -0.00326 -0.00318 0.000001000.00000 133 D59 0.02295 -0.00312 0.000001000.00000 134 D60 -0.00375 -0.00049 0.000001000.00000 135 D61 0.02382 0.01381 0.000001000.00000 136 D62 -0.05396 0.02059 0.000001000.00000 137 D63 -0.10960 0.04356 0.000001000.00000 138 D64 -0.02216 -0.11000 0.000001000.00000 139 D65 0.04676 -0.00616 0.000001000.00000 140 D66 -0.00888 0.01681 0.000001000.00000 141 D67 0.07856 -0.13675 0.000001000.00000 142 D68 0.18752 -0.06800 0.000001000.00000 143 D69 0.09718 -0.04393 0.000001000.00000 144 D70 -0.00045 -0.01324 0.000001000.00000 145 D71 -0.05929 0.02934 0.000001000.00000 146 D72 0.09287 -0.11929 0.000001000.00000 147 D73 0.05709 -0.05022 0.000001000.00000 148 D74 -0.00174 -0.00765 0.000001000.00000 149 D75 0.15041 -0.15628 0.000001000.00000 150 D76 -0.09406 0.10845 0.000001000.00000 151 D77 -0.15290 0.15102 0.000001000.00000 152 D78 -0.00074 0.00240 0.000001000.00000 153 D79 0.06134 -0.00577 0.000001000.00000 154 D80 -0.03980 0.01336 0.000001000.00000 155 D81 0.11493 -0.03166 0.000001000.00000 156 D82 0.01379 -0.01253 0.000001000.00000 157 D83 0.02472 0.11072 0.000001000.00000 158 D84 -0.07642 0.12985 0.000001000.00000 159 D85 -0.18992 0.06261 0.000001000.00000 160 D86 -0.09967 0.04527 0.000001000.00000 RFO step: Lambda0=1.172355018D-06 Lambda=-1.18373940D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02952640 RMS(Int)= 0.00030775 Iteration 2 RMS(Cart)= 0.00039546 RMS(Int)= 0.00008371 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58872 0.00069 0.00000 -0.00009 -0.00005 2.58867 R2 2.02955 0.00032 0.00000 -0.00011 -0.00011 2.02945 R3 2.87561 -0.00136 0.00000 -0.00536 -0.00536 2.87025 R4 4.22845 0.00066 0.00000 0.05327 0.05328 4.28172 R5 2.61607 -0.01299 0.00000 -0.02505 -0.02505 2.59103 R6 2.02987 -0.00016 0.00000 -0.00047 -0.00047 2.02940 R7 2.86648 0.00059 0.00000 0.00293 0.00298 2.86945 R8 4.29696 -0.00001 0.00000 -0.03491 -0.03497 4.26199 R9 2.63746 0.00233 0.00000 0.00386 0.00389 2.64135 R10 2.02923 -0.00068 0.00000 -0.00116 -0.00116 2.02807 R11 2.02839 -0.00032 0.00000 -0.00033 -0.00033 2.02806 R12 2.04230 -0.00209 0.00000 -0.00307 -0.00307 2.03923 R13 2.04935 0.00002 0.00000 0.00054 0.00054 2.04989 R14 2.94503 0.00044 0.00000 -0.00048 -0.00042 2.94461 R15 2.05050 -0.00017 0.00000 -0.00046 -0.00046 2.05004 R16 2.04255 -0.00134 0.00000 -0.00309 -0.00309 2.03946 R17 2.80238 -0.00027 0.00000 -0.00457 -0.00452 2.79785 R18 2.63185 0.00223 0.00000 0.00650 0.00653 2.63838 R19 2.25115 -0.00041 0.00000 -0.00021 -0.00021 2.25095 R20 2.57233 0.01120 0.00000 0.02072 0.02062 2.59295 R21 2.00889 0.00032 0.00000 0.00031 0.00031 2.00921 R22 2.79675 0.00038 0.00000 0.00418 0.00413 2.80088 R23 2.00753 0.00073 0.00000 0.00168 0.00168 2.00921 R24 2.63883 0.00168 0.00000 -0.00172 -0.00175 2.63708 R25 2.25189 -0.00079 0.00000 -0.00089 -0.00089 2.25101 A1 2.08489 0.00221 0.00000 0.01131 0.01124 2.09613 A2 2.10198 -0.00250 0.00000 -0.01112 -0.01116 2.09082 A3 1.64307 -0.00163 0.00000 -0.00477 -0.00474 1.63833 A4 2.01914 0.00011 0.00000 0.00605 0.00609 2.02523 A5 1.72204 -0.00087 0.00000 -0.01186 -0.01176 1.71028 A6 1.71690 0.00297 0.00000 0.00135 0.00119 1.71809 A7 2.09371 0.00005 0.00000 0.00187 0.00187 2.09557 A8 2.08863 -0.00108 0.00000 -0.00426 -0.00430 2.08433 A9 1.65190 0.00015 0.00000 -0.00311 -0.00315 1.64875 A10 2.02380 0.00073 0.00000 0.00117 0.00122 2.02502 A11 1.72102 -0.00076 0.00000 -0.00670 -0.00664 1.71439 A12 1.70831 0.00132 0.00000 0.01284 0.01283 1.72114 A13 2.07107 0.00200 0.00000 0.00526 0.00520 2.07627 A14 2.10421 -0.00255 0.00000 -0.00678 -0.00685 2.09736 A15 2.07810 0.00079 0.00000 0.00606 0.00601 2.08411 A16 2.07360 0.00046 0.00000 0.00380 0.00382 2.07742 A17 2.10039 -0.00088 0.00000 -0.00561 -0.00561 2.09478 A18 2.08386 0.00041 0.00000 0.00052 0.00048 2.08433 A19 1.94508 0.00011 0.00000 -0.00066 -0.00069 1.94439 A20 1.85338 0.00038 0.00000 -0.00246 -0.00237 1.85101 A21 1.96843 -0.00113 0.00000 -0.00263 -0.00276 1.96567 A22 1.85654 -0.00047 0.00000 -0.00206 -0.00208 1.85446 A23 1.93907 0.00096 0.00000 0.00903 0.00912 1.94819 A24 1.89508 0.00016 0.00000 -0.00185 -0.00187 1.89321 A25 1.95679 0.00184 0.00000 0.00855 0.00846 1.96525 A26 1.85354 -0.00067 0.00000 -0.00554 -0.00556 1.84799 A27 1.94112 -0.00050 0.00000 0.00308 0.00312 1.94424 A28 1.90068 -0.00067 0.00000 -0.00699 -0.00691 1.89377 A29 1.94814 -0.00033 0.00000 0.00206 0.00199 1.95013 A30 1.85788 0.00021 0.00000 -0.00249 -0.00250 1.85538 A31 1.86137 -0.00081 0.00000 -0.00068 -0.00074 1.86063 A32 2.28486 0.00075 0.00000 0.00406 0.00403 2.28889 A33 2.13694 0.00005 0.00000 -0.00345 -0.00348 2.13347 A34 1.67005 0.00088 0.00000 0.00489 0.00508 1.67514 A35 1.87583 -0.00141 0.00000 -0.00561 -0.00590 1.86993 A36 1.59991 0.00063 0.00000 -0.01903 -0.01893 1.58098 A37 1.88662 -0.00017 0.00000 0.00093 0.00081 1.88743 A38 2.08690 -0.00014 0.00000 0.00400 0.00393 2.09082 A39 2.20422 0.00028 0.00000 0.00577 0.00570 2.20992 A40 1.87579 -0.00095 0.00000 0.00428 0.00396 1.87974 A41 1.69921 0.00202 0.00000 -0.00587 -0.00574 1.69347 A42 1.55010 -0.00034 0.00000 0.02401 0.02417 1.57427 A43 1.88872 -0.00139 0.00000 -0.00511 -0.00522 1.88350 A44 2.21199 0.00081 0.00000 -0.00403 -0.00418 2.20781 A45 2.08997 0.00038 0.00000 -0.00217 -0.00225 2.08772 A46 1.86181 -0.00022 0.00000 0.00061 0.00044 1.86225 A47 2.28972 0.00026 0.00000 -0.00245 -0.00237 2.28735 A48 2.13157 -0.00004 0.00000 0.00180 0.00188 2.13345 A49 1.92009 0.00257 0.00000 0.00281 0.00269 1.92278 D1 2.97789 -0.00038 0.00000 -0.02993 -0.03005 2.94784 D2 0.07761 -0.00042 0.00000 -0.02400 -0.02407 0.05355 D3 -0.59320 -0.00082 0.00000 -0.01192 -0.01195 -0.60515 D4 2.78971 -0.00086 0.00000 -0.00599 -0.00597 2.78375 D5 1.19104 0.00117 0.00000 -0.01551 -0.01563 1.17541 D6 -1.70924 0.00113 0.00000 -0.00958 -0.00965 -1.71888 D7 2.72487 0.00000 0.00000 0.02958 0.02952 2.75439 D8 -1.54370 -0.00028 0.00000 0.02539 0.02535 -1.51835 D9 0.52983 -0.00048 0.00000 0.02008 0.02002 0.54985 D10 -0.83080 0.00010 0.00000 0.04839 0.04834 -0.78246 D11 1.18381 -0.00018 0.00000 0.04419 0.04418 1.22799 D12 -3.02585 -0.00038 0.00000 0.03889 0.03885 -2.98700 D13 0.98213 0.00072 0.00000 0.03719 0.03716 1.01929 D14 2.99675 0.00043 0.00000 0.03300 0.03300 3.02974 D15 -1.21292 0.00024 0.00000 0.02770 0.02767 -1.18525 D16 -3.01387 0.00193 0.00000 0.03912 0.03913 -2.97475 D17 -1.07631 0.00175 0.00000 0.04067 0.04054 -1.03577 D18 1.17602 0.00191 0.00000 0.03714 0.03719 1.21322 D19 1.16361 0.00017 0.00000 0.03063 0.03060 1.19421 D20 3.10117 -0.00001 0.00000 0.03218 0.03202 3.13319 D21 -0.92968 0.00015 0.00000 0.02865 0.02867 -0.90101 D22 -0.89153 -0.00047 0.00000 0.02691 0.02686 -0.86467 D23 1.04603 -0.00065 0.00000 0.02847 0.02828 1.07430 D24 -2.98482 -0.00049 0.00000 0.02493 0.02493 -2.95989 D25 -2.94832 -0.00095 0.00000 -0.01346 -0.01339 -2.96171 D26 -0.06895 0.00023 0.00000 0.00706 0.00702 -0.06192 D27 0.62131 -0.00034 0.00000 -0.01054 -0.01049 0.61082 D28 -2.78250 0.00084 0.00000 0.00998 0.00992 -2.77258 D29 -1.15553 -0.00175 0.00000 -0.02281 -0.02271 -1.17824 D30 1.72384 -0.00057 0.00000 -0.00230 -0.00230 1.72154 D31 -0.61426 -0.00035 0.00000 0.02022 0.02024 -0.59403 D32 1.45968 -0.00057 0.00000 0.01304 0.01304 1.47272 D33 -2.80922 -0.00095 0.00000 0.00849 0.00850 -2.80072 D34 2.93880 0.00038 0.00000 0.02280 0.02280 2.96160 D35 -1.27044 0.00016 0.00000 0.01561 0.01560 -1.25484 D36 0.74385 -0.00022 0.00000 0.01106 0.01106 0.75490 D37 1.13037 0.00036 0.00000 0.02328 0.02318 1.15355 D38 -3.07887 0.00014 0.00000 0.01609 0.01599 -3.06288 D39 -1.06458 -0.00024 0.00000 0.01155 0.01144 -1.05314 D40 0.94807 0.00034 0.00000 0.03482 0.03493 0.98300 D41 2.89905 -0.00062 0.00000 0.02813 0.02808 2.92713 D42 -1.29237 -0.00018 0.00000 0.02894 0.02884 -1.26353 D43 3.06462 0.00029 0.00000 0.03479 0.03493 3.09955 D44 -1.26758 -0.00067 0.00000 0.02811 0.02808 -1.23950 D45 0.82418 -0.00023 0.00000 0.02891 0.02885 0.85302 D46 -1.16095 0.00119 0.00000 0.03757 0.03773 -1.12322 D47 0.79003 0.00023 0.00000 0.03088 0.03088 0.82091 D48 2.88179 0.00066 0.00000 0.03168 0.03164 2.91343 D49 0.00255 0.00047 0.00000 0.00404 0.00407 0.00662 D50 2.90515 0.00032 0.00000 -0.00270 -0.00274 2.90242 D51 -2.88080 -0.00018 0.00000 -0.01420 -0.01422 -2.89502 D52 0.02180 -0.00032 0.00000 -0.02095 -0.02103 0.00077 D53 0.05503 -0.00043 0.00000 -0.02529 -0.02542 0.02961 D54 -1.99090 -0.00027 0.00000 -0.01913 -0.01918 -2.01009 D55 2.24614 0.00008 0.00000 -0.01294 -0.01300 2.23314 D56 -2.14326 -0.00045 0.00000 -0.02957 -0.02964 -2.17290 D57 2.09399 -0.00029 0.00000 -0.02340 -0.02340 2.07060 D58 0.04785 0.00005 0.00000 -0.01721 -0.01722 0.03063 D59 2.10410 -0.00053 0.00000 -0.03110 -0.03119 2.07291 D60 0.05817 -0.00036 0.00000 -0.02494 -0.02495 0.03322 D61 -1.98798 -0.00002 0.00000 -0.01874 -0.01877 -2.00674 D62 1.84273 -0.00119 0.00000 0.00490 0.00473 1.84746 D63 -0.08569 0.00003 0.00000 0.00884 0.00893 -0.07676 D64 -2.77940 0.00002 0.00000 -0.01373 -0.01371 -2.79311 D65 -1.29325 -0.00049 0.00000 0.02071 0.02055 -1.27270 D66 3.06151 0.00073 0.00000 0.02465 0.02475 3.08626 D67 0.36781 0.00072 0.00000 0.00207 0.00211 0.36992 D68 0.10791 0.00031 0.00000 0.01298 0.01289 0.12081 D69 -3.03871 -0.00032 0.00000 -0.00114 -0.00116 -3.03987 D70 0.06537 0.00089 0.00000 -0.03582 -0.03590 0.02947 D71 -1.75288 -0.00043 0.00000 -0.02890 -0.02894 -1.78182 D72 1.84560 0.00005 0.00000 -0.00210 -0.00226 1.84334 D73 1.84997 0.00124 0.00000 -0.03222 -0.03226 1.81772 D74 0.03172 -0.00008 0.00000 -0.02530 -0.02529 0.00643 D75 -2.65298 0.00040 0.00000 0.00150 0.00139 -2.65160 D76 -1.77787 0.00110 0.00000 -0.00843 -0.00836 -1.78622 D77 2.68706 -0.00022 0.00000 -0.00150 -0.00139 2.68567 D78 0.00236 0.00025 0.00000 0.02530 0.02529 0.02765 D79 -1.90726 0.00076 0.00000 0.03227 0.03245 -1.87481 D80 1.22008 0.00045 0.00000 0.02926 0.02944 1.24951 D81 0.03314 0.00018 0.00000 0.03318 0.03309 0.06622 D82 -3.12271 -0.00013 0.00000 0.03018 0.03007 -3.09264 D83 2.75535 -0.00008 0.00000 0.00809 0.00805 2.76341 D84 -0.40050 -0.00039 0.00000 0.00509 0.00504 -0.39546 D85 -0.08923 -0.00034 0.00000 -0.02784 -0.02786 -0.11708 D86 3.06503 -0.00006 0.00000 -0.02513 -0.02512 3.03991 Item Value Threshold Converged? Maximum Force 0.012985 0.000450 NO RMS Force 0.001623 0.000300 NO Maximum Displacement 0.129591 0.001800 NO RMS Displacement 0.029497 0.001200 NO Predicted change in Energy=-6.265043D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038569 1.362654 0.015727 2 6 0 -1.041945 -1.363629 -0.006544 3 6 0 -1.957609 -0.691453 -0.774455 4 6 0 -1.957767 0.706209 -0.759308 5 1 0 -0.902113 2.422445 -0.091808 6 1 0 -0.913014 -2.422963 -0.126855 7 1 0 -2.507072 -1.210306 -1.536466 8 1 0 -2.507860 1.241529 -1.509370 9 6 0 -0.609043 0.766625 1.345095 10 1 0 0.351437 1.148027 1.655744 11 1 0 -1.327071 1.119025 2.077858 12 6 0 -0.633634 -0.791389 1.339380 13 1 0 -1.386324 -1.126458 2.045105 14 1 0 0.303721 -1.207115 1.675967 15 6 0 1.769660 1.171157 -0.303384 16 6 0 0.725795 0.689231 -1.236203 17 6 0 0.735489 -0.682721 -1.216369 18 6 0 1.782229 -1.117545 -0.261350 19 8 0 2.300550 0.040334 0.320060 20 1 0 0.407106 1.309669 -2.038664 21 1 0 0.447341 -1.328723 -2.010164 22 8 0 2.141785 2.272801 -0.045042 23 8 0 2.166122 -2.204996 0.036959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.726376 0.000000 3 C 2.385032 1.371112 0.000000 4 C 1.369864 2.385291 1.397744 0.000000 5 H 1.073937 3.789615 3.358041 2.122599 0.000000 6 H 3.790381 1.073911 2.123368 3.359051 4.845547 7 H 3.344537 2.123856 1.073209 2.139799 4.226086 8 H 2.121181 3.345779 2.139929 1.073202 2.445908 9 C 1.518868 2.559750 2.904671 2.500244 2.211859 10 H 2.160518 3.318604 3.823774 3.370475 2.499894 11 H 2.096419 3.254167 3.436728 2.935593 2.566504 12 C 2.560455 1.518449 2.496236 2.898382 3.528329 13 H 3.230323 2.093827 2.909555 3.398521 4.170799 14 H 3.340935 2.160129 3.374031 3.834801 4.213403 15 C 2.832782 3.797154 4.193299 3.783882 2.957847 16 C 2.265791 2.975097 3.052893 2.725660 2.638893 17 C 2.974710 2.255345 2.729128 3.064581 3.686249 18 C 3.766306 2.846304 3.798844 4.190658 4.445893 19 O 3.604284 3.640063 4.457061 4.443163 4.012623 20 H 2.512629 3.657292 3.345832 2.755638 2.596646 21 H 3.681803 2.496734 2.777926 3.389710 4.424067 22 O 3.308581 4.833347 5.111152 4.446427 3.047933 23 O 4.795687 3.316848 4.467030 5.110344 5.553724 6 7 8 9 10 6 H 0.000000 7 H 2.449196 0.000000 8 H 4.228875 2.451985 0.000000 9 C 3.525976 3.976703 3.461070 0.000000 10 H 4.186701 4.891115 4.266412 1.079116 0.000000 11 H 4.192599 4.458870 3.778554 1.084755 1.731015 12 C 2.211319 3.457709 3.969994 1.558219 2.198132 13 H 2.573394 3.753765 4.415823 2.162855 2.888719 14 H 2.491766 4.268523 4.903796 2.199605 2.355712 15 C 4.488385 5.047999 4.444832 2.922218 2.418693 16 C 3.688102 3.761625 3.291835 2.907040 2.951947 17 C 2.633067 3.300758 3.782578 3.235655 3.427559 18 C 2.997756 4.475782 5.052489 3.442230 3.294728 19 O 4.073642 5.303208 5.283038 3.169216 2.609612 20 H 4.396621 3.885217 2.963414 3.574532 3.698361 21 H 2.568030 2.994489 3.948443 4.094410 4.425196 22 O 5.602561 5.997353 4.982667 3.430467 2.713510 23 O 3.091184 5.030289 6.009639 4.271216 4.142017 11 12 13 14 15 11 H 0.000000 12 C 2.162380 0.000000 13 H 2.246503 1.084832 0.000000 14 H 2.869134 1.079237 1.731768 0.000000 15 C 3.906761 3.510853 4.555729 3.423884 0.000000 16 C 3.921987 3.267095 4.304039 3.500715 1.480560 17 C 4.283967 2.901406 3.916146 2.971030 2.310826 18 C 4.487972 2.916352 3.919125 2.438689 2.289123 19 O 4.172897 3.215620 4.234410 2.716972 1.396169 20 H 4.470958 4.112027 5.082152 4.488137 2.210641 21 H 5.084479 3.560432 4.455159 3.690931 3.303184 22 O 4.227395 4.359913 5.326465 4.295365 1.191149 23 O 5.236103 3.396059 4.220872 2.674069 3.416346 16 17 18 19 20 16 C 0.000000 17 C 1.372129 0.000000 18 C 2.308859 1.482160 0.000000 19 O 2.307136 2.309294 1.395485 0.000000 20 H 1.063226 2.180281 3.307744 3.280232 0.000000 21 H 2.179149 1.063230 2.210174 3.276987 2.638853 22 O 2.435484 3.476317 3.416213 2.267689 2.812696 23 O 3.474482 2.436157 1.191181 2.267095 4.444684 21 22 23 21 H 0.000000 22 O 4.438898 0.000000 23 O 2.812965 4.478613 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 1.341541 -1.378858 0.147206 2 6 0 1.406903 1.345565 0.067380 3 6 0 2.313664 0.636754 -0.677817 4 6 0 2.282012 -0.759918 -0.633148 5 1 0 1.182028 -2.437366 0.060848 6 1 0 1.303055 2.404723 -0.076447 7 1 0 2.881277 1.126757 -1.445600 8 1 0 2.826257 -1.323340 -1.366710 9 6 0 0.914222 -0.745113 1.459733 10 1 0 -0.057292 -1.098117 1.769638 11 1 0 1.617752 -1.097859 2.206264 12 6 0 0.974169 0.811479 1.421331 13 1 0 1.728166 1.144515 2.126623 14 1 0 0.043619 1.255252 1.740538 15 6 0 -1.458779 -1.131132 -0.201356 16 6 0 -0.396277 -0.692793 -1.134633 17 6 0 -0.375041 0.679141 -1.143874 18 6 0 -1.419829 1.157650 -0.207794 19 8 0 -1.969241 0.024376 0.393217 20 1 0 -0.084846 -1.337209 -1.920883 21 1 0 -0.065511 1.301428 -1.948490 22 8 0 -1.857986 -2.218373 0.076811 23 8 0 -1.781524 2.259569 0.063980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2027923 0.8996702 0.6857083 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 824.1303136568 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999738 -0.014968 -0.002766 -0.017120 Ang= -2.63 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) = -605.603559043 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 0.000627202 -0.000336251 -0.000373587 2 6 -0.000504865 0.000544082 -0.000727938 3 6 0.000152592 -0.000412644 0.000984782 4 6 -0.000223529 -0.000095981 0.000093279 5 1 -0.000268519 0.000074541 0.000247834 6 1 -0.000096570 -0.000036641 -0.000004388 7 1 0.000275130 0.000037716 -0.000100289 8 1 0.000124344 -0.000114229 -0.000120401 9 6 0.000230821 0.000506382 0.000132451 10 1 -0.000272440 -0.000100613 0.000102594 11 1 0.000010572 0.000099446 -0.000050683 12 6 -0.000188323 -0.000238190 0.000075771 13 1 0.000117347 -0.000011965 0.000136155 14 1 0.000034518 0.000025472 -0.000160867 15 6 -0.000214236 -0.000112748 0.000344108 16 6 -0.000357243 0.001060248 0.000110637 17 6 0.000356548 -0.000788769 -0.000575747 18 6 0.000179808 0.000030665 -0.000023525 19 8 0.000001728 0.000024469 -0.000126778 20 1 0.000311984 -0.000026973 -0.000105818 21 1 -0.000243883 -0.000164468 0.000007611 22 8 0.000064430 -0.000061919 -0.000011484 23 8 -0.000117415 0.000098370 0.000146284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060248 RMS 0.000310491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000909769 RMS 0.000124901 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 15 17 18 19 22 26 27 31 32 33 36 38 39 40 41 42 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 --- -0.06597 0.00124 0.00386 0.00879 0.01102 Eigenvalues --- 0.01658 0.01718 0.01873 0.02020 0.02378 Eigenvalues --- 0.02677 0.03094 0.03240 0.03432 0.04233 Eigenvalues --- 0.04774 0.05200 0.05327 0.05544 0.05996 Eigenvalues --- 0.06756 0.06991 0.07319 0.07533 0.08032 Eigenvalues --- 0.08702 0.08857 0.09718 0.10230 0.10352 Eigenvalues --- 0.11516 0.12793 0.12953 0.14529 0.15462 Eigenvalues --- 0.16092 0.20482 0.22903 0.23815 0.24943 Eigenvalues --- 0.25916 0.27137 0.28212 0.29444 0.30613 Eigenvalues --- 0.33252 0.35661 0.35822 0.35830 0.35867 Eigenvalues --- 0.35886 0.35981 0.36018 0.36098 0.37043 Eigenvalues --- 0.37073 0.41789 0.44488 0.48909 0.57900 Eigenvalues --- 0.59058 1.10358 1.111921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R9 R1 D75 1 0.54945 0.54640 0.16853 -0.16500 -0.15622 D77 R20 D67 R5 D84 1 0.14506 -0.14195 -0.13758 -0.13025 0.12902 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02395 -0.16500 0.00002 -0.06597 2 R2 0.00083 -0.00099 -0.00018 0.00124 3 R3 0.00309 0.01064 -0.00008 0.00386 4 R4 -0.43660 0.54640 -0.00046 0.00879 5 R5 0.02446 -0.13025 0.00003 0.01102 6 R6 0.00083 0.00090 -0.00016 0.01658 7 R7 0.00196 0.00117 0.00008 0.01718 8 R8 -0.43818 0.54945 0.00013 0.01873 9 R9 -0.21582 0.16853 0.00022 0.02020 10 R10 -0.00027 0.00082 -0.00004 0.02378 11 R11 -0.00027 0.00231 0.00002 0.02677 12 R12 0.00058 -0.00239 -0.00005 0.03094 13 R13 -0.00047 0.00039 -0.00017 0.03240 14 R14 -0.24358 -0.01160 0.00012 0.03432 15 R15 -0.00048 0.00034 -0.00015 0.04233 16 R16 0.00057 -0.00224 0.00008 0.04774 17 R17 0.00155 0.00915 -0.00002 0.05200 18 R18 0.06286 -0.00683 -0.00001 0.05327 19 R19 -0.00025 -0.00973 -0.00009 0.05544 20 R20 0.01145 -0.14195 0.00014 0.05996 21 R21 0.00250 -0.00412 0.00018 0.06756 22 R22 0.00206 0.01080 -0.00016 0.06991 23 R23 0.00250 -0.00349 -0.00002 0.07319 24 R24 0.06348 -0.00708 -0.00009 0.07533 25 R25 -0.00025 -0.01049 0.00008 0.08032 26 A1 0.05515 0.00349 0.00003 0.08702 27 A2 -0.13897 0.03431 -0.00010 0.08857 28 A3 0.00035 -0.03666 -0.00040 0.09718 29 A4 0.05239 0.00624 -0.00015 0.10230 30 A5 0.04817 -0.02120 -0.00004 0.10352 31 A6 0.02926 -0.05245 0.00001 0.11516 32 A7 0.05351 0.00983 0.00008 0.12793 33 A8 -0.13805 0.02840 -0.00021 0.12953 34 A9 0.00156 -0.04210 -0.00009 0.14529 35 A10 0.05217 0.00483 -0.00012 0.15462 36 A11 0.04540 -0.01738 0.00008 0.16092 37 A12 0.02947 -0.04320 0.00005 0.20482 38 A13 0.04652 0.00890 0.00030 0.22903 39 A14 -0.00758 0.00972 0.00005 0.23815 40 A15 -0.03829 -0.02093 0.00005 0.24943 41 A16 0.04584 0.01398 0.00004 0.25916 42 A17 -0.00704 0.00683 -0.00029 0.27137 43 A18 -0.03796 -0.01929 0.00014 0.28212 44 A19 -0.00284 0.01073 0.00006 0.29444 45 A20 0.00000 -0.00981 0.00010 0.30613 46 A21 0.04961 0.01844 -0.00009 0.33252 47 A22 0.00094 -0.00678 -0.00010 0.35661 48 A23 -0.04242 -0.00448 0.00003 0.35822 49 A24 -0.00597 -0.01073 0.00002 0.35830 50 A25 0.04799 0.01326 0.00003 0.35867 51 A26 0.00169 -0.00554 -0.00012 0.35886 52 A27 -0.00327 0.00378 -0.00016 0.35981 53 A28 -0.00588 -0.00620 -0.00004 0.36018 54 A29 -0.04156 0.00163 0.00007 0.36098 55 A30 0.00064 -0.00911 -0.00004 0.37043 56 A31 -0.06361 0.00726 -0.00001 0.37073 57 A32 0.00640 0.01361 -0.00035 0.41789 58 A33 0.05540 -0.02027 -0.00110 0.44488 59 A34 0.02961 -0.03771 -0.00008 0.48909 60 A35 0.03493 -0.01594 0.00006 0.57900 61 A36 0.03156 -0.08820 0.00024 0.59058 62 A37 0.03001 0.01498 -0.00004 1.10358 63 A38 -0.12630 0.01490 -0.00008 1.11192 64 A39 0.04456 0.03740 0.000001000.00000 65 A40 0.03074 -0.01062 0.000001000.00000 66 A41 0.03064 -0.03861 0.000001000.00000 67 A42 0.03322 -0.08287 0.000001000.00000 68 A43 0.02829 0.01271 0.000001000.00000 69 A44 0.04462 0.03492 0.000001000.00000 70 A45 -0.12618 0.01787 0.000001000.00000 71 A46 -0.06265 0.00727 0.000001000.00000 72 A47 0.00618 0.01240 0.000001000.00000 73 A48 0.05499 -0.01942 0.000001000.00000 74 A49 0.04249 -0.03363 0.000001000.00000 75 D1 0.01297 -0.00086 0.000001000.00000 76 D2 0.01444 -0.00504 0.000001000.00000 77 D3 -0.06182 0.12221 0.000001000.00000 78 D4 -0.06035 0.11803 0.000001000.00000 79 D5 -0.05398 0.04551 0.000001000.00000 80 D6 -0.05251 0.04133 0.000001000.00000 81 D7 0.03536 -0.09061 0.000001000.00000 82 D8 0.03505 -0.09883 0.000001000.00000 83 D9 0.05526 -0.10786 0.000001000.00000 84 D10 -0.03351 0.02665 0.000001000.00000 85 D11 -0.03382 0.01843 0.000001000.00000 86 D12 -0.01361 0.00941 0.000001000.00000 87 D13 0.05134 -0.02410 0.000001000.00000 88 D14 0.05103 -0.03232 0.000001000.00000 89 D15 0.07124 -0.04135 0.000001000.00000 90 D16 0.01120 -0.00421 0.000001000.00000 91 D17 0.06242 -0.00584 0.000001000.00000 92 D18 0.13237 -0.00532 0.000001000.00000 93 D19 -0.05318 0.00320 0.000001000.00000 94 D20 -0.00196 0.00158 0.000001000.00000 95 D21 0.06799 0.00210 0.000001000.00000 96 D22 -0.12623 0.01433 0.000001000.00000 97 D23 -0.07501 0.01271 0.000001000.00000 98 D24 -0.00506 0.01323 0.000001000.00000 99 D25 -0.01172 0.01518 0.000001000.00000 100 D26 -0.01393 0.00147 0.000001000.00000 101 D27 0.06045 -0.09845 0.000001000.00000 102 D28 0.05824 -0.11217 0.000001000.00000 103 D29 0.05347 -0.02885 0.000001000.00000 104 D30 0.05126 -0.04256 0.000001000.00000 105 D31 -0.05104 0.09597 0.000001000.00000 106 D32 -0.03078 0.09224 0.000001000.00000 107 D33 -0.03070 0.08020 0.000001000.00000 108 D34 0.01552 -0.01410 0.000001000.00000 109 D35 0.03578 -0.01784 0.000001000.00000 110 D36 0.03586 -0.02987 0.000001000.00000 111 D37 -0.06668 0.02778 0.000001000.00000 112 D38 -0.04642 0.02404 0.000001000.00000 113 D39 -0.04634 0.01201 0.000001000.00000 114 D40 -0.05720 0.00982 0.000001000.00000 115 D41 -0.00673 0.00573 0.000001000.00000 116 D42 -0.12714 0.00894 0.000001000.00000 117 D43 0.00618 0.00767 0.000001000.00000 118 D44 0.05665 0.00358 0.000001000.00000 119 D45 -0.06375 0.00680 0.000001000.00000 120 D46 0.07896 -0.00219 0.000001000.00000 121 D47 0.12943 -0.00628 0.000001000.00000 122 D48 0.00902 -0.00306 0.000001000.00000 123 D49 -0.00088 -0.01264 0.000001000.00000 124 D50 0.00201 -0.00477 0.000001000.00000 125 D51 -0.00289 -0.00330 0.000001000.00000 126 D52 0.00000 0.00457 0.000001000.00000 127 D53 -0.00120 0.00658 0.000001000.00000 128 D54 -0.02768 0.00958 0.000001000.00000 129 D55 -0.00084 0.02359 0.000001000.00000 130 D56 -0.00267 -0.01892 0.000001000.00000 131 D57 -0.02915 -0.01591 0.000001000.00000 132 D58 -0.00231 -0.00190 0.000001000.00000 133 D59 0.02417 -0.00152 0.000001000.00000 134 D60 -0.00231 0.00148 0.000001000.00000 135 D61 0.02454 0.01549 0.000001000.00000 136 D62 -0.05328 0.01681 0.000001000.00000 137 D63 -0.10939 0.04513 0.000001000.00000 138 D64 -0.01787 -0.10540 0.000001000.00000 139 D65 0.04561 -0.01537 0.000001000.00000 140 D66 -0.01049 0.01295 0.000001000.00000 141 D67 0.08102 -0.13758 0.000001000.00000 142 D68 0.18572 -0.06705 0.000001000.00000 143 D69 0.09712 -0.03793 0.000001000.00000 144 D70 -0.00058 -0.01077 0.000001000.00000 145 D71 -0.05929 0.03193 0.000001000.00000 146 D72 0.09283 -0.11330 0.000001000.00000 147 D73 0.05839 -0.05369 0.000001000.00000 148 D74 -0.00033 -0.01099 0.000001000.00000 149 D75 0.15179 -0.15622 0.000001000.00000 150 D76 -0.09487 0.10236 0.000001000.00000 151 D77 -0.15359 0.14506 0.000001000.00000 152 D78 -0.00146 -0.00017 0.000001000.00000 153 D79 0.05794 -0.00370 0.000001000.00000 154 D80 -0.04213 0.01331 0.000001000.00000 155 D81 0.11058 -0.02715 0.000001000.00000 156 D82 0.01051 -0.01014 0.000001000.00000 157 D83 0.02252 0.11201 0.000001000.00000 158 D84 -0.07755 0.12902 0.000001000.00000 159 D85 -0.18637 0.06038 0.000001000.00000 160 D86 -0.09671 0.04486 0.000001000.00000 RFO step: Lambda0=6.500365524D-09 Lambda=-6.54642044D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01528162 RMS(Int)= 0.00009487 Iteration 2 RMS(Cart)= 0.00012075 RMS(Int)= 0.00002749 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58867 0.00013 0.00000 0.00019 0.00021 2.58888 R2 2.02945 0.00001 0.00000 0.00016 0.00016 2.02961 R3 2.87025 -0.00005 0.00000 0.00032 0.00031 2.87056 R4 4.28172 -0.00007 0.00000 -0.01577 -0.01578 4.26595 R5 2.59103 -0.00091 0.00000 -0.00309 -0.00308 2.58795 R6 2.02940 0.00003 0.00000 0.00018 0.00018 2.02958 R7 2.86945 0.00013 0.00000 0.00060 0.00059 2.87004 R8 4.26199 0.00008 0.00000 0.01460 0.01460 4.27659 R9 2.64135 0.00001 0.00000 -0.00039 -0.00036 2.64100 R10 2.02807 -0.00009 0.00000 -0.00020 -0.00020 2.02787 R11 2.02806 -0.00004 0.00000 -0.00014 -0.00014 2.02792 R12 2.03923 -0.00025 0.00000 -0.00058 -0.00058 2.03865 R13 2.04989 -0.00001 0.00000 -0.00002 -0.00002 2.04987 R14 2.94461 0.00022 0.00000 0.00143 0.00141 2.94601 R15 2.05004 0.00001 0.00000 -0.00005 -0.00005 2.04998 R16 2.03946 -0.00003 0.00000 -0.00044 -0.00044 2.03902 R17 2.79785 0.00000 0.00000 0.00230 0.00230 2.80015 R18 2.63838 -0.00004 0.00000 -0.00221 -0.00223 2.63615 R19 2.25095 -0.00004 0.00000 -0.00001 -0.00001 2.25094 R20 2.59295 0.00066 0.00000 0.00347 0.00346 2.59641 R21 2.00921 -0.00003 0.00000 0.00023 0.00023 2.00943 R22 2.80088 0.00005 0.00000 -0.00132 -0.00132 2.79956 R23 2.00921 0.00016 0.00000 0.00027 0.00027 2.00948 R24 2.63708 0.00001 0.00000 0.00048 0.00047 2.63756 R25 2.25101 -0.00009 0.00000 -0.00012 -0.00012 2.25088 A1 2.09613 0.00013 0.00000 -0.00121 -0.00125 2.09487 A2 2.09082 -0.00006 0.00000 -0.00301 -0.00306 2.08775 A3 1.63833 -0.00005 0.00000 0.00648 0.00647 1.64479 A4 2.02523 -0.00013 0.00000 -0.00185 -0.00189 2.02334 A5 1.71028 0.00001 0.00000 0.00483 0.00487 1.71515 A6 1.71809 0.00019 0.00000 0.00388 0.00386 1.72195 A7 2.09557 -0.00001 0.00000 -0.00050 -0.00048 2.09509 A8 2.08433 -0.00001 0.00000 0.00300 0.00299 2.08731 A9 1.64875 0.00006 0.00000 -0.00349 -0.00351 1.64524 A10 2.02502 -0.00001 0.00000 -0.00075 -0.00074 2.02427 A11 1.71439 -0.00006 0.00000 0.00105 0.00108 1.71546 A12 1.72114 0.00006 0.00000 -0.00169 -0.00170 1.71945 A13 2.07627 0.00017 0.00000 0.00048 0.00045 2.07671 A14 2.09736 -0.00015 0.00000 -0.00137 -0.00137 2.09599 A15 2.08411 -0.00004 0.00000 -0.00088 -0.00088 2.08323 A16 2.07742 -0.00003 0.00000 -0.00069 -0.00072 2.07671 A17 2.09478 0.00008 0.00000 0.00120 0.00121 2.09599 A18 2.08433 -0.00006 0.00000 -0.00105 -0.00105 2.08329 A19 1.94439 0.00008 0.00000 0.00073 0.00076 1.94516 A20 1.85101 0.00004 0.00000 -0.00091 -0.00089 1.85012 A21 1.96567 -0.00017 0.00000 -0.00074 -0.00082 1.96485 A22 1.85446 -0.00007 0.00000 0.00004 0.00003 1.85449 A23 1.94819 0.00007 0.00000 -0.00007 -0.00007 1.94812 A24 1.89321 0.00005 0.00000 0.00097 0.00101 1.89422 A25 1.96525 0.00005 0.00000 -0.00043 -0.00052 1.96473 A26 1.84799 0.00002 0.00000 0.00261 0.00264 1.85062 A27 1.94424 -0.00004 0.00000 -0.00066 -0.00063 1.94360 A28 1.89377 -0.00003 0.00000 0.00056 0.00060 1.89437 A29 1.95013 -0.00001 0.00000 -0.00128 -0.00127 1.94886 A30 1.85538 0.00000 0.00000 -0.00054 -0.00055 1.85482 A31 1.86063 -0.00001 0.00000 0.00132 0.00131 1.86194 A32 2.28889 0.00007 0.00000 -0.00122 -0.00122 2.28768 A33 2.13347 -0.00006 0.00000 -0.00005 -0.00005 2.13341 A34 1.67514 -0.00006 0.00000 0.00494 0.00498 1.68012 A35 1.86993 -0.00007 0.00000 0.00468 0.00458 1.87451 A36 1.58098 0.00016 0.00000 0.00126 0.00131 1.58228 A37 1.88743 -0.00004 0.00000 -0.00269 -0.00268 1.88475 A38 2.09082 0.00007 0.00000 -0.00205 -0.00208 2.08874 A39 2.20992 -0.00005 0.00000 -0.00020 -0.00023 2.20969 A40 1.87974 -0.00011 0.00000 -0.00552 -0.00562 1.87412 A41 1.69347 0.00000 0.00000 -0.00929 -0.00925 1.68421 A42 1.57427 0.00000 0.00000 0.00174 0.00179 1.57606 A43 1.88350 -0.00012 0.00000 0.00107 0.00105 1.88456 A44 2.20781 0.00010 0.00000 0.00294 0.00291 2.21072 A45 2.08772 0.00009 0.00000 0.00187 0.00183 2.08955 A46 1.86225 0.00000 0.00000 -0.00017 -0.00016 1.86209 A47 2.28735 0.00006 0.00000 0.00115 0.00114 2.28849 A48 2.13345 -0.00007 0.00000 -0.00102 -0.00103 2.13242 A49 1.92278 0.00018 0.00000 0.00056 0.00056 1.92334 D1 2.94784 0.00013 0.00000 0.01207 0.01206 2.95990 D2 0.05355 0.00017 0.00000 0.01471 0.01471 0.06826 D3 -0.60515 -0.00005 0.00000 -0.00513 -0.00511 -0.61026 D4 2.78375 -0.00001 0.00000 -0.00249 -0.00246 2.78128 D5 1.17541 0.00012 0.00000 0.00271 0.00267 1.17808 D6 -1.71888 0.00016 0.00000 0.00535 0.00532 -1.71356 D7 2.75439 0.00002 0.00000 0.02008 0.02005 2.77444 D8 -1.51835 -0.00001 0.00000 0.01998 0.01996 -1.49838 D9 0.54985 -0.00001 0.00000 0.02017 0.02018 0.57002 D10 -0.78246 -0.00010 0.00000 0.00372 0.00372 -0.77874 D11 1.22799 -0.00012 0.00000 0.00362 0.00363 1.23162 D12 -2.98700 -0.00013 0.00000 0.00381 0.00385 -2.98316 D13 1.01929 -0.00002 0.00000 0.01084 0.01087 1.03016 D14 3.02974 -0.00004 0.00000 0.01074 0.01078 3.04052 D15 -1.18525 -0.00005 0.00000 0.01093 0.01099 -1.17426 D16 -2.97475 0.00023 0.00000 0.01949 0.01950 -2.95525 D17 -1.03577 0.00015 0.00000 0.01952 0.01957 -1.01621 D18 1.21322 0.00014 0.00000 0.02104 0.02106 1.23428 D19 1.19421 0.00010 0.00000 0.01862 0.01860 1.21282 D20 3.13319 0.00002 0.00000 0.01865 0.01867 -3.13133 D21 -0.90101 0.00001 0.00000 0.02016 0.02016 -0.88084 D22 -0.86467 0.00019 0.00000 0.01844 0.01843 -0.84624 D23 1.07430 0.00011 0.00000 0.01847 0.01850 1.09280 D24 -2.95989 0.00010 0.00000 0.01999 0.01999 -2.93990 D25 -2.96171 0.00000 0.00000 0.00360 0.00361 -2.95810 D26 -0.06192 -0.00012 0.00000 -0.00480 -0.00480 -0.06673 D27 0.61082 0.00007 0.00000 -0.00082 -0.00083 0.60999 D28 -2.77258 -0.00005 0.00000 -0.00923 -0.00924 -2.78182 D29 -1.17824 -0.00004 0.00000 0.00261 0.00264 -1.17560 D30 1.72154 -0.00016 0.00000 -0.00580 -0.00578 1.71577 D31 -0.59403 -0.00004 0.00000 0.01656 0.01656 -0.57747 D32 1.47272 -0.00004 0.00000 0.01864 0.01865 1.49138 D33 -2.80072 -0.00004 0.00000 0.01916 0.01918 -2.78154 D34 2.96160 0.00002 0.00000 0.01229 0.01228 2.97387 D35 -1.25484 0.00003 0.00000 0.01438 0.01438 -1.24046 D36 0.75490 0.00003 0.00000 0.01489 0.01490 0.76980 D37 1.15355 0.00006 0.00000 0.01221 0.01216 1.16571 D38 -3.06288 0.00007 0.00000 0.01429 0.01426 -3.04862 D39 -1.05314 0.00006 0.00000 0.01481 0.01478 -1.03836 D40 0.98300 0.00004 0.00000 0.01930 0.01925 1.00225 D41 2.92713 -0.00012 0.00000 0.01540 0.01541 2.94254 D42 -1.26353 -0.00003 0.00000 0.01684 0.01683 -1.24670 D43 3.09955 0.00004 0.00000 0.01822 0.01818 3.11774 D44 -1.23950 -0.00012 0.00000 0.01432 0.01435 -1.22516 D45 0.85302 -0.00004 0.00000 0.01577 0.01576 0.86879 D46 -1.12322 0.00003 0.00000 0.01729 0.01726 -1.10596 D47 0.82091 -0.00013 0.00000 0.01340 0.01342 0.83433 D48 2.91343 -0.00004 0.00000 0.01484 0.01484 2.92827 D49 0.00662 -0.00005 0.00000 -0.00449 -0.00449 0.00213 D50 2.90242 -0.00007 0.00000 -0.00679 -0.00680 2.89562 D51 -2.89502 0.00008 0.00000 0.00392 0.00393 -2.89109 D52 0.00077 0.00006 0.00000 0.00162 0.00162 0.00240 D53 0.02961 -0.00005 0.00000 -0.02453 -0.02452 0.00508 D54 -2.01009 -0.00009 0.00000 -0.02785 -0.02785 -2.03794 D55 2.23314 -0.00007 0.00000 -0.02680 -0.02681 2.20632 D56 -2.17290 -0.00008 0.00000 -0.02487 -0.02485 -2.19774 D57 2.07060 -0.00012 0.00000 -0.02819 -0.02817 2.04242 D58 0.03063 -0.00010 0.00000 -0.02714 -0.02714 0.00350 D59 2.07291 -0.00006 0.00000 -0.02547 -0.02546 2.04745 D60 0.03322 -0.00010 0.00000 -0.02879 -0.02879 0.00443 D61 -2.00674 -0.00008 0.00000 -0.02774 -0.02775 -2.03449 D62 1.84746 -0.00007 0.00000 0.00903 0.00895 1.85641 D63 -0.07676 0.00004 0.00000 0.00270 0.00271 -0.07405 D64 -2.79311 0.00009 0.00000 0.01306 0.01304 -2.78007 D65 -1.27270 -0.00012 0.00000 0.00662 0.00656 -1.26614 D66 3.08626 -0.00001 0.00000 0.00029 0.00032 3.08658 D67 0.36992 0.00004 0.00000 0.01065 0.01065 0.38057 D68 0.12081 -0.00005 0.00000 -0.00128 -0.00131 0.11949 D69 -3.03987 0.00000 0.00000 0.00084 0.00080 -3.03907 D70 0.02947 0.00002 0.00000 -0.02162 -0.02161 0.00786 D71 -1.78182 0.00011 0.00000 -0.00932 -0.00932 -1.79114 D72 1.84334 -0.00003 0.00000 -0.02242 -0.02245 1.82089 D73 1.81772 -0.00009 0.00000 -0.01524 -0.01522 1.80250 D74 0.00643 0.00000 0.00000 -0.00293 -0.00294 0.00349 D75 -2.65160 -0.00014 0.00000 -0.01604 -0.01606 -2.66766 D76 -1.78622 -0.00011 0.00000 -0.02715 -0.02712 -1.81334 D77 2.68567 -0.00001 0.00000 -0.01485 -0.01484 2.67084 D78 0.02765 -0.00015 0.00000 -0.02796 -0.02796 -0.00032 D79 -1.87481 0.00010 0.00000 0.01140 0.01147 -1.86334 D80 1.24951 -0.00001 0.00000 0.00828 0.00833 1.25785 D81 0.06622 -0.00004 0.00000 0.00204 0.00203 0.06825 D82 -3.09264 -0.00015 0.00000 -0.00108 -0.00110 -3.09375 D83 2.76341 0.00009 0.00000 0.01445 0.01446 2.77786 D84 -0.39546 -0.00002 0.00000 0.01133 0.01132 -0.38414 D85 -0.11708 0.00005 0.00000 -0.00038 -0.00035 -0.11743 D86 3.03991 0.00015 0.00000 0.00238 0.00241 3.04232 Item Value Threshold Converged? Maximum Force 0.000910 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.064115 0.001800 NO RMS Displacement 0.015286 0.001200 NO Predicted change in Energy=-3.341144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039102 1.363355 0.006380 2 6 0 -1.040315 -1.361761 0.001217 3 6 0 -1.958026 -0.696418 -0.767296 4 6 0 -1.958415 0.701133 -0.763786 5 1 0 -0.910986 2.424123 -0.102612 6 1 0 -0.910041 -2.421611 -0.113834 7 1 0 -2.504430 -1.220804 -1.527568 8 1 0 -2.506923 1.229089 -1.520095 9 6 0 -0.617962 0.777323 1.343043 10 1 0 0.333378 1.171598 1.664487 11 1 0 -1.349689 1.123386 2.065182 12 6 0 -0.622579 -0.781632 1.341208 13 1 0 -1.359541 -1.125217 2.059287 14 1 0 0.325169 -1.183104 1.665001 15 6 0 1.770597 1.158751 -0.285726 16 6 0 0.727270 0.694201 -1.229826 17 6 0 0.733875 -0.679743 -1.227034 18 6 0 1.778140 -1.130033 -0.277570 19 8 0 2.297648 0.018685 0.321288 20 1 0 0.422250 1.325201 -2.029519 21 1 0 0.434928 -1.317786 -2.023457 22 8 0 2.145241 2.255589 -0.011114 23 8 0 2.158728 -2.221916 0.008260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725121 0.000000 3 C 2.384462 1.369484 0.000000 4 C 1.369975 2.384044 1.397555 0.000000 5 H 1.074022 3.789516 3.357957 2.122017 0.000000 6 H 3.789074 1.074007 2.121692 3.357537 4.845748 7 H 3.343360 2.121481 1.073104 2.139003 4.225525 8 H 2.121944 3.343326 2.139058 1.073127 2.446299 9 C 1.519033 2.560187 2.901932 2.498269 2.210822 10 H 2.160970 3.327373 3.828000 3.371967 2.497980 11 H 2.095881 3.245246 3.421212 2.924365 2.565875 12 C 2.560513 1.518760 2.497292 2.900698 3.527700 13 H 3.241928 2.096070 2.920894 3.415251 4.180051 14 H 3.331173 2.159779 3.371337 3.829375 4.202931 15 C 2.832243 3.786363 4.192397 3.787280 2.970789 16 C 2.257442 2.977718 3.059178 2.725830 2.635740 17 C 2.973047 2.263073 2.730928 3.061019 3.688343 18 C 3.772859 2.841674 3.792992 4.189441 4.460273 19 O 3.611262 3.626304 4.450523 4.444907 4.032513 20 H 2.506370 3.671886 3.368362 2.767509 2.588072 21 H 3.671719 2.505510 2.773133 3.375040 4.416222 22 O 3.307027 4.820077 5.111062 4.452285 3.062238 23 O 4.804195 3.312672 4.458284 5.107948 5.569661 6 7 8 9 10 6 H 0.000000 7 H 2.445948 0.000000 8 H 4.225543 2.449906 0.000000 9 C 3.527177 3.973874 3.459743 0.000000 10 H 4.197579 4.895504 4.267572 1.078808 0.000000 11 H 4.184305 4.442579 3.768896 1.084744 1.730779 12 C 2.211179 3.458918 3.972506 1.558963 2.198516 13 H 2.570047 3.766355 4.435224 2.163932 2.880486 14 H 2.494774 4.266210 4.897372 2.199187 2.354716 15 C 4.475976 5.047802 4.452616 2.916091 2.422622 16 C 3.692494 3.768259 3.290952 2.904516 2.959748 17 C 2.641170 3.296920 3.772571 3.248969 3.456697 18 C 2.986854 4.462189 5.046888 3.464923 3.340124 19 O 4.053843 5.292878 5.285799 3.181241 2.644192 20 H 4.414006 3.911464 2.974693 3.571608 3.698267 21 H 2.583415 2.982472 3.923574 4.102606 4.450649 22 O 5.587620 6.000365 4.997334 3.413840 2.695464 23 O 3.077682 5.010592 6.001133 4.299661 4.194154 11 12 13 14 15 11 H 0.000000 12 C 2.163775 0.000000 13 H 2.248633 1.084804 0.000000 14 H 2.878400 1.079003 1.731202 0.000000 15 C 3.906943 3.484149 4.529168 3.373260 0.000000 16 C 3.918551 3.257360 4.299224 3.473613 1.481777 17 C 4.293157 2.906237 3.921829 2.963829 2.311041 18 C 4.511064 2.916381 3.912283 2.426422 2.288811 19 O 4.191014 3.195070 4.207634 2.672178 1.394991 20 H 4.466215 4.110014 5.088974 4.466598 2.210557 21 H 5.085386 3.567457 4.463854 3.692548 3.307107 22 O 4.219884 4.326005 5.291494 4.236347 1.191144 23 O 5.266020 3.403944 4.217544 2.680646 3.415550 16 17 18 19 20 16 C 0.000000 17 C 1.373963 0.000000 18 C 2.310617 1.481463 0.000000 19 O 2.308326 2.308786 1.395734 0.000000 20 H 1.063347 2.181947 3.306953 3.278780 0.000000 21 H 2.182523 1.063371 2.210789 3.279285 2.643024 22 O 2.435946 3.476577 3.415875 2.266597 2.812166 23 O 3.476445 2.436074 1.191115 2.266623 4.444090 21 22 23 21 H 0.000000 22 O 4.443389 0.000000 23 O 2.813682 4.477568 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 1.359280 -1.368567 0.116938 2 6 0 1.386932 1.356339 0.096766 3 6 0 2.305328 0.677892 -0.659372 4 6 0 2.292150 -0.719556 -0.648156 5 1 0 1.221926 -2.428647 0.012589 6 1 0 1.268012 2.416734 -0.025349 7 1 0 2.863894 1.192723 -1.417333 8 1 0 2.842592 -1.257000 -1.396333 9 6 0 0.931310 -0.771026 1.446316 10 1 0 -0.026778 -1.154313 1.760936 11 1 0 1.652843 -1.120070 2.177226 12 6 0 0.951041 0.787777 1.435932 13 1 0 1.684525 1.128266 2.159029 14 1 0 0.004229 1.200166 1.748549 15 6 0 -1.445441 -1.138550 -0.202796 16 6 0 -0.388851 -0.689368 -1.139553 17 6 0 -0.382176 0.684570 -1.144397 18 6 0 -1.430895 1.150210 -0.207327 19 8 0 -1.967100 0.009922 0.392925 20 1 0 -0.082464 -1.327747 -1.932842 21 1 0 -0.069604 1.315232 -1.941467 22 8 0 -1.833250 -2.230173 0.074310 23 8 0 -1.803556 2.247293 0.068876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2026516 0.9004945 0.6863340 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 824.2579725615 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.005730 0.000219 -0.005198 Ang= -0.89 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) = -605.603587797 A.U. after 12 cycles NFock= 12 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 0.000089033 0.000301218 0.000281411 2 6 0.000305900 -0.000302967 0.000405112 3 6 -0.000120735 0.000330564 -0.000428386 4 6 -0.000131963 -0.000233622 -0.000175351 5 1 0.000107967 -0.000019159 -0.000085774 6 1 0.000085163 0.000030477 -0.000027091 7 1 -0.000091288 -0.000033243 0.000029013 8 1 -0.000012205 0.000050517 0.000022166 9 6 -0.000081027 -0.000206362 -0.000001784 10 1 0.000032919 0.000080960 0.000025161 11 1 -0.000027248 -0.000006479 -0.000027150 12 6 0.000104093 0.000117564 -0.000015054 13 1 -0.000006506 -0.000017482 -0.000052375 14 1 -0.000025625 -0.000028839 0.000053573 15 6 -0.000006027 0.000102207 -0.000207722 16 6 -0.000003819 -0.000632569 0.000085564 17 6 -0.000095750 0.000513638 0.000134935 18 6 -0.000099752 0.000066108 0.000029646 19 8 0.000018845 -0.000118941 -0.000012086 20 1 -0.000011721 -0.000058311 -0.000033628 21 1 0.000025035 0.000131714 -0.000026884 22 8 -0.000066976 0.000061944 0.000054087 23 8 0.000011689 -0.000128936 -0.000027383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632569 RMS 0.000166149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000470139 RMS 0.000070455 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 15 17 18 19 22 25 26 27 31 32 33 36 38 40 41 42 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06449 0.00013 0.00336 0.00963 0.01095 Eigenvalues --- 0.01699 0.01754 0.01884 0.01915 0.02378 Eigenvalues --- 0.02631 0.03094 0.03213 0.03471 0.04216 Eigenvalues --- 0.04766 0.05205 0.05302 0.05542 0.06014 Eigenvalues --- 0.06610 0.06978 0.07309 0.07518 0.08020 Eigenvalues --- 0.08691 0.08848 0.09746 0.10198 0.10380 Eigenvalues --- 0.11508 0.12806 0.12992 0.14504 0.15443 Eigenvalues --- 0.16090 0.20475 0.22968 0.23842 0.24940 Eigenvalues --- 0.25921 0.27261 0.28255 0.29443 0.30645 Eigenvalues --- 0.33365 0.35664 0.35824 0.35837 0.35878 Eigenvalues --- 0.35886 0.35990 0.36028 0.36120 0.37045 Eigenvalues --- 0.37073 0.42073 0.44737 0.48996 0.57905 Eigenvalues --- 0.59076 1.10359 1.111971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R8 R9 R1 D75 1 0.55361 0.53839 0.16521 -0.15981 -0.15914 R20 D77 D67 D84 D3 1 -0.14760 0.14745 -0.13838 0.12895 0.12484 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02434 -0.15981 -0.00012 -0.06449 2 R2 0.00082 -0.00093 -0.00009 0.00013 3 R3 0.00266 0.01166 0.00004 0.00336 4 R4 -0.43578 0.55361 0.00012 0.00963 5 R5 0.02449 -0.12211 0.00005 0.01095 6 R6 0.00082 0.00070 -0.00004 0.01699 7 R7 0.00230 0.00200 -0.00008 0.01754 8 R8 -0.43919 0.53839 -0.00008 0.01884 9 R9 -0.21563 0.16521 -0.00005 0.01915 10 R10 -0.00026 0.00131 0.00002 0.02378 11 R11 -0.00026 0.00250 -0.00001 0.02631 12 R12 0.00063 -0.00223 0.00001 0.03094 13 R13 -0.00047 0.00043 -0.00007 0.03213 14 R14 -0.24366 -0.01196 -0.00008 0.03471 15 R15 -0.00048 0.00023 -0.00013 0.04216 16 R16 0.00060 -0.00213 -0.00003 0.04766 17 R17 0.00159 0.00658 -0.00002 0.05205 18 R18 0.06328 -0.00194 0.00004 0.05302 19 R19 -0.00025 -0.00968 0.00007 0.05542 20 R20 0.01111 -0.14760 -0.00005 0.06014 21 R21 0.00249 -0.00455 -0.00001 0.06610 22 R22 0.00191 0.01079 0.00003 0.06978 23 R23 0.00248 -0.00412 0.00001 0.07309 24 R24 0.06333 -0.00732 -0.00003 0.07518 25 R25 -0.00024 -0.00981 0.00002 0.08020 26 A1 0.05435 0.00479 0.00005 0.08691 27 A2 -0.13883 0.03599 0.00008 0.08848 28 A3 0.00043 -0.04224 0.00016 0.09746 29 A4 0.05200 0.00784 -0.00015 0.10198 30 A5 0.04765 -0.02248 0.00009 0.10380 31 A6 0.02909 -0.05217 -0.00002 0.11508 32 A7 0.05406 0.00939 -0.00009 0.12806 33 A8 -0.13852 0.02756 0.00021 0.12992 34 A9 0.00156 -0.04379 0.00002 0.14504 35 A10 0.05219 0.00639 0.00004 0.15443 36 A11 0.04531 -0.02108 -0.00011 0.16090 37 A12 0.02996 -0.03956 -0.00001 0.20475 38 A13 0.04618 0.00862 0.00000 0.22968 39 A14 -0.00729 0.00991 0.00015 0.23842 40 A15 -0.03800 -0.02033 0.00000 0.24940 41 A16 0.04611 0.01384 -0.00003 0.25921 42 A17 -0.00730 0.00655 0.00020 0.27261 43 A18 -0.03793 -0.01831 -0.00015 0.28255 44 A19 -0.00312 0.01012 -0.00001 0.29443 45 A20 0.00065 -0.01056 -0.00018 0.30645 46 A21 0.04906 0.01938 -0.00008 0.33365 47 A22 0.00086 -0.00672 0.00001 0.35664 48 A23 -0.04202 -0.00501 -0.00001 0.35824 49 A24 -0.00602 -0.00984 0.00000 0.35837 50 A25 0.04857 0.01308 -0.00007 0.35878 51 A26 0.00088 -0.00716 0.00001 0.35886 52 A27 -0.00299 0.00507 0.00004 0.35990 53 A28 -0.00599 -0.00598 0.00000 0.36028 54 A29 -0.04180 0.00204 0.00002 0.36120 55 A30 0.00078 -0.00935 0.00000 0.37045 56 A31 -0.06335 0.00563 0.00001 0.37073 57 A32 0.00643 0.01517 0.00037 0.42073 58 A33 0.05529 -0.02025 0.00047 0.44737 59 A34 0.02995 -0.03773 0.00000 0.48996 60 A35 0.03408 -0.01613 0.00001 0.57905 61 A36 0.03130 -0.09170 -0.00023 0.59076 62 A37 0.02946 0.01726 0.00005 1.10359 63 A38 -0.12632 0.01751 0.00010 1.11197 64 A39 0.04421 0.03618 0.000001000.00000 65 A40 0.03153 -0.00819 0.000001000.00000 66 A41 0.03095 -0.03762 0.000001000.00000 67 A42 0.03308 -0.08539 0.000001000.00000 68 A43 0.02905 0.01381 0.000001000.00000 69 A44 0.04457 0.03169 0.000001000.00000 70 A45 -0.12592 0.01805 0.000001000.00000 71 A46 -0.06305 0.00662 0.000001000.00000 72 A47 0.00614 0.01094 0.000001000.00000 73 A48 0.05516 -0.01726 0.000001000.00000 74 A49 0.04254 -0.03444 0.000001000.00000 75 D1 0.01209 -0.00515 0.000001000.00000 76 D2 0.01349 -0.01188 0.000001000.00000 77 D3 -0.06111 0.12484 0.000001000.00000 78 D4 -0.05971 0.11811 0.000001000.00000 79 D5 -0.05487 0.04589 0.000001000.00000 80 D6 -0.05347 0.03915 0.000001000.00000 81 D7 0.03333 -0.09301 0.000001000.00000 82 D8 0.03316 -0.10190 0.000001000.00000 83 D9 0.05334 -0.10980 0.000001000.00000 84 D10 -0.03393 0.03073 0.000001000.00000 85 D11 -0.03410 0.02184 0.000001000.00000 86 D12 -0.01392 0.01394 0.000001000.00000 87 D13 0.05056 -0.02089 0.000001000.00000 88 D14 0.05039 -0.02978 0.000001000.00000 89 D15 0.07057 -0.03768 0.000001000.00000 90 D16 0.00953 -0.00581 0.000001000.00000 91 D17 0.06065 -0.00538 0.000001000.00000 92 D18 0.13051 -0.00837 0.000001000.00000 93 D19 -0.05462 0.00228 0.000001000.00000 94 D20 -0.00351 0.00271 0.000001000.00000 95 D21 0.06636 -0.00027 0.000001000.00000 96 D22 -0.12779 0.01253 0.000001000.00000 97 D23 -0.07667 0.01297 0.000001000.00000 98 D24 -0.00680 0.00998 0.000001000.00000 99 D25 -0.01212 0.01912 0.000001000.00000 100 D26 -0.01352 0.00807 0.000001000.00000 101 D27 0.06095 -0.09714 0.000001000.00000 102 D28 0.05955 -0.10819 0.000001000.00000 103 D29 0.05279 -0.03032 0.000001000.00000 104 D30 0.05139 -0.04136 0.000001000.00000 105 D31 -0.05268 0.09473 0.000001000.00000 106 D32 -0.03255 0.09020 0.000001000.00000 107 D33 -0.03263 0.07760 0.000001000.00000 108 D34 0.01463 -0.01740 0.000001000.00000 109 D35 0.03476 -0.02194 0.000001000.00000 110 D36 0.03469 -0.03454 0.000001000.00000 111 D37 -0.06755 0.02627 0.000001000.00000 112 D38 -0.04743 0.02173 0.000001000.00000 113 D39 -0.04750 0.00913 0.000001000.00000 114 D40 -0.05909 0.01302 0.000001000.00000 115 D41 -0.00841 0.01160 0.000001000.00000 116 D42 -0.12879 0.01562 0.000001000.00000 117 D43 0.00465 0.00952 0.000001000.00000 118 D44 0.05533 0.00810 0.000001000.00000 119 D45 -0.06505 0.01212 0.000001000.00000 120 D46 0.07747 0.00128 0.000001000.00000 121 D47 0.12815 -0.00014 0.000001000.00000 122 D48 0.00776 0.00388 0.000001000.00000 123 D49 -0.00009 -0.01518 0.000001000.00000 124 D50 0.00286 -0.00492 0.000001000.00000 125 D51 -0.00306 -0.00857 0.000001000.00000 126 D52 -0.00011 0.00168 0.000001000.00000 127 D53 -0.00024 0.00833 0.000001000.00000 128 D54 -0.02610 0.01326 0.000001000.00000 129 D55 0.00074 0.02718 0.000001000.00000 130 D56 -0.00123 -0.01666 0.000001000.00000 131 D57 -0.02709 -0.01173 0.000001000.00000 132 D58 -0.00026 0.00218 0.000001000.00000 133 D59 0.02558 0.00045 0.000001000.00000 134 D60 -0.00028 0.00538 0.000001000.00000 135 D61 0.02655 0.01929 0.000001000.00000 136 D62 -0.05419 0.02076 0.000001000.00000 137 D63 -0.10962 0.04866 0.000001000.00000 138 D64 -0.01986 -0.10491 0.000001000.00000 139 D65 0.04527 -0.01271 0.000001000.00000 140 D66 -0.01016 0.01519 0.000001000.00000 141 D67 0.07960 -0.13838 0.000001000.00000 142 D68 0.18585 -0.07043 0.000001000.00000 143 D69 0.09672 -0.04016 0.000001000.00000 144 D70 -0.00014 -0.01130 0.000001000.00000 145 D71 -0.05924 0.02882 0.000001000.00000 146 D72 0.09356 -0.11707 0.000001000.00000 147 D73 0.05893 -0.05338 0.000001000.00000 148 D74 -0.00017 -0.01326 0.000001000.00000 149 D75 0.15262 -0.15914 0.000001000.00000 150 D76 -0.09389 0.10733 0.000001000.00000 151 D77 -0.15298 0.14745 0.000001000.00000 152 D78 -0.00019 0.00157 0.000001000.00000 153 D79 0.05696 -0.00651 0.000001000.00000 154 D80 -0.04243 0.01069 0.000001000.00000 155 D81 0.11015 -0.02665 0.000001000.00000 156 D82 0.01076 -0.00944 0.000001000.00000 157 D83 0.02006 0.11174 0.000001000.00000 158 D84 -0.07932 0.12895 0.000001000.00000 159 D85 -0.18613 0.06240 0.000001000.00000 160 D86 -0.09714 0.04672 0.000001000.00000 RFO step: Lambda0=2.162608484D-07 Lambda=-5.15366154D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06555933 RMS(Int)= 0.00142785 Iteration 2 RMS(Cart)= 0.00189615 RMS(Int)= 0.00044628 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00044628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58888 0.00020 0.00000 0.00220 0.00235 2.59123 R2 2.02961 0.00000 0.00000 -0.00054 -0.00054 2.02907 R3 2.87056 0.00005 0.00000 -0.00348 -0.00343 2.86713 R4 4.26595 -0.00001 0.00000 0.02903 0.02900 4.29494 R5 2.58795 0.00043 0.00000 0.00524 0.00526 2.59321 R6 2.02958 -0.00002 0.00000 -0.00031 -0.00031 2.02927 R7 2.87004 0.00001 0.00000 0.00205 0.00214 2.87218 R8 4.27659 -0.00011 0.00000 -0.03129 -0.03146 4.24513 R9 2.64100 -0.00015 0.00000 -0.00084 -0.00066 2.64033 R10 2.02787 0.00004 0.00000 0.00040 0.00040 2.02827 R11 2.02792 0.00002 0.00000 0.00026 0.00026 2.02818 R12 2.03865 0.00007 0.00000 0.00170 0.00170 2.04035 R13 2.04987 0.00000 0.00000 0.00032 0.00032 2.05019 R14 2.94601 -0.00001 0.00000 -0.00169 -0.00151 2.94450 R15 2.04998 -0.00002 0.00000 -0.00053 -0.00053 2.04945 R16 2.03902 0.00000 0.00000 -0.00072 -0.00072 2.03830 R17 2.80015 -0.00008 0.00000 -0.00309 -0.00309 2.79706 R18 2.63615 0.00009 0.00000 0.00344 0.00347 2.63962 R19 2.25094 0.00005 0.00000 0.00067 0.00067 2.25161 R20 2.59641 -0.00047 0.00000 -0.01012 -0.01052 2.58590 R21 2.00943 -0.00001 0.00000 -0.00012 -0.00012 2.00932 R22 2.79956 -0.00007 0.00000 -0.00245 -0.00246 2.79710 R23 2.00948 -0.00007 0.00000 -0.00082 -0.00082 2.00865 R24 2.63756 -0.00006 0.00000 -0.00202 -0.00200 2.63555 R25 2.25088 0.00012 0.00000 0.00041 0.00041 2.25129 A1 2.09487 -0.00004 0.00000 0.00132 0.00130 2.09617 A2 2.08775 0.00002 0.00000 -0.00567 -0.00570 2.08205 A3 1.64479 -0.00006 0.00000 0.00270 0.00231 1.64710 A4 2.02334 0.00004 0.00000 0.00772 0.00784 2.03118 A5 1.71515 0.00002 0.00000 -0.00357 -0.00292 1.71223 A6 1.72195 -0.00001 0.00000 -0.00765 -0.00813 1.71382 A7 2.09509 -0.00002 0.00000 0.00300 0.00293 2.09802 A8 2.08731 0.00002 0.00000 0.00336 0.00332 2.09063 A9 1.64524 -0.00008 0.00000 -0.01753 -0.01779 1.62745 A10 2.02427 0.00002 0.00000 -0.00194 -0.00182 2.02245 A11 1.71546 0.00001 0.00000 -0.00623 -0.00554 1.70993 A12 1.71945 0.00003 0.00000 0.01366 0.01305 1.73250 A13 2.07671 -0.00004 0.00000 0.00086 0.00053 2.07725 A14 2.09599 0.00003 0.00000 -0.00190 -0.00174 2.09425 A15 2.08323 0.00002 0.00000 0.00307 0.00314 2.08637 A16 2.07671 -0.00001 0.00000 0.00101 0.00082 2.07753 A17 2.09599 -0.00004 0.00000 -0.00097 -0.00090 2.09509 A18 2.08329 0.00004 0.00000 0.00195 0.00195 2.08524 A19 1.94516 -0.00002 0.00000 -0.00513 -0.00490 1.94025 A20 1.85012 -0.00004 0.00000 -0.00251 -0.00228 1.84784 A21 1.96485 0.00004 0.00000 -0.00053 -0.00127 1.96358 A22 1.85449 0.00000 0.00000 -0.00124 -0.00138 1.85311 A23 1.94812 -0.00002 0.00000 0.00845 0.00851 1.95663 A24 1.89422 0.00004 0.00000 0.00046 0.00084 1.89505 A25 1.96473 -0.00003 0.00000 0.00417 0.00351 1.96824 A26 1.85062 -0.00003 0.00000 -0.00728 -0.00712 1.84350 A27 1.94360 0.00003 0.00000 0.00794 0.00819 1.95179 A28 1.89437 0.00004 0.00000 -0.00153 -0.00109 1.89328 A29 1.94886 0.00000 0.00000 -0.00013 -0.00023 1.94863 A30 1.85482 -0.00002 0.00000 -0.00440 -0.00448 1.85034 A31 1.86194 -0.00004 0.00000 -0.00076 -0.00093 1.86101 A32 2.28768 -0.00002 0.00000 0.00118 0.00127 2.28895 A33 2.13341 0.00006 0.00000 -0.00045 -0.00038 2.13304 A34 1.68012 -0.00007 0.00000 0.02228 0.02319 1.70331 A35 1.87451 0.00006 0.00000 0.00528 0.00327 1.87778 A36 1.58228 -0.00001 0.00000 -0.02537 -0.02465 1.55763 A37 1.88475 0.00006 0.00000 -0.00048 -0.00060 1.88415 A38 2.08874 -0.00003 0.00000 0.00246 0.00246 2.09120 A39 2.20969 -0.00003 0.00000 -0.00086 -0.00061 2.20908 A40 1.87412 0.00007 0.00000 -0.00028 -0.00230 1.87182 A41 1.68421 -0.00011 0.00000 -0.03436 -0.03345 1.65077 A42 1.57606 0.00003 0.00000 0.03767 0.03858 1.61464 A43 1.88456 0.00009 0.00000 0.00536 0.00525 1.88980 A44 2.21072 -0.00007 0.00000 -0.00879 -0.00877 2.20196 A45 2.08955 -0.00003 0.00000 -0.00098 -0.00082 2.08873 A46 1.86209 -0.00002 0.00000 -0.00454 -0.00474 1.85736 A47 2.28849 -0.00006 0.00000 -0.00109 -0.00098 2.28751 A48 2.13242 0.00008 0.00000 0.00563 0.00572 2.13814 A49 1.92334 -0.00009 0.00000 -0.00015 -0.00018 1.92317 D1 2.95990 -0.00006 0.00000 -0.01292 -0.01324 2.94666 D2 0.06826 -0.00006 0.00000 -0.02214 -0.02213 0.04613 D3 -0.61026 0.00000 0.00000 -0.00218 -0.00224 -0.61250 D4 2.78128 0.00001 0.00000 -0.01140 -0.01112 2.77016 D5 1.17808 -0.00005 0.00000 -0.01064 -0.01147 1.16661 D6 -1.71356 -0.00004 0.00000 -0.01986 -0.02036 -1.73392 D7 2.77444 0.00002 0.00000 0.05151 0.05120 2.82565 D8 -1.49838 -0.00001 0.00000 0.04603 0.04585 -1.45254 D9 0.57002 0.00003 0.00000 0.04471 0.04474 0.61476 D10 -0.77874 0.00006 0.00000 0.06046 0.06040 -0.71834 D11 1.23162 0.00003 0.00000 0.05499 0.05504 1.28667 D12 -2.98316 0.00007 0.00000 0.05367 0.05393 -2.92922 D13 1.03016 0.00009 0.00000 0.05439 0.05477 1.08493 D14 3.04052 0.00006 0.00000 0.04892 0.04942 3.08993 D15 -1.17426 0.00010 0.00000 0.04759 0.04831 -1.12595 D16 -2.95525 -0.00010 0.00000 0.07865 0.07855 -2.87669 D17 -1.01621 -0.00005 0.00000 0.08781 0.08768 -0.92852 D18 1.23428 -0.00007 0.00000 0.07784 0.07792 1.31219 D19 1.21282 -0.00004 0.00000 0.07733 0.07724 1.29006 D20 -3.13133 0.00001 0.00000 0.08650 0.08637 -3.04495 D21 -0.88084 -0.00001 0.00000 0.07653 0.07661 -0.80424 D22 -0.84624 -0.00009 0.00000 0.07207 0.07178 -0.77446 D23 1.09280 -0.00004 0.00000 0.08123 0.08091 1.17371 D24 -2.93990 -0.00006 0.00000 0.07127 0.07114 -2.86876 D25 -2.95810 0.00005 0.00000 0.00274 0.00301 -2.95509 D26 -0.06673 0.00007 0.00000 0.01234 0.01233 -0.05440 D27 0.60999 -0.00001 0.00000 -0.00847 -0.00848 0.60152 D28 -2.78182 0.00002 0.00000 0.00114 0.00084 -2.78098 D29 -1.17560 0.00001 0.00000 -0.01461 -0.01371 -1.18931 D30 1.71577 0.00003 0.00000 -0.00501 -0.00439 1.71138 D31 -0.57747 0.00002 0.00000 0.05027 0.05015 -0.52732 D32 1.49138 0.00003 0.00000 0.04614 0.04628 1.53766 D33 -2.78154 0.00001 0.00000 0.04078 0.04099 -2.74055 D34 2.97387 -0.00002 0.00000 0.03839 0.03808 3.01196 D35 -1.24046 -0.00001 0.00000 0.03427 0.03421 -1.20625 D36 0.76980 -0.00003 0.00000 0.02891 0.02892 0.79872 D37 1.16571 -0.00006 0.00000 0.03871 0.03791 1.20363 D38 -3.04862 -0.00004 0.00000 0.03458 0.03404 -3.01458 D39 -1.03836 -0.00006 0.00000 0.02922 0.02875 -1.00961 D40 1.00225 0.00003 0.00000 0.09078 0.09070 1.09295 D41 2.94254 0.00011 0.00000 0.08343 0.08340 3.02594 D42 -1.24670 0.00008 0.00000 0.08504 0.08462 -1.16208 D43 3.11774 -0.00001 0.00000 0.08898 0.08912 -3.07633 D44 -1.22516 0.00007 0.00000 0.08164 0.08182 -1.14334 D45 0.86879 0.00004 0.00000 0.08324 0.08304 0.95183 D46 -1.10596 0.00002 0.00000 0.08876 0.08902 -1.01694 D47 0.83433 0.00010 0.00000 0.08142 0.08171 0.91604 D48 2.92827 0.00007 0.00000 0.08303 0.08294 3.01121 D49 0.00213 0.00001 0.00000 -0.01693 -0.01686 -0.01473 D50 2.89562 -0.00001 0.00000 -0.00821 -0.00844 2.88718 D51 -2.89109 -0.00001 0.00000 -0.02575 -0.02543 -2.91653 D52 0.00240 -0.00003 0.00000 -0.01702 -0.01701 -0.01462 D53 0.00508 -0.00001 0.00000 -0.06307 -0.06312 -0.05803 D54 -2.03794 0.00002 0.00000 -0.05558 -0.05570 -2.09364 D55 2.20632 0.00001 0.00000 -0.04920 -0.04944 2.15688 D56 -2.19774 0.00000 0.00000 -0.06256 -0.06237 -2.26011 D57 2.04242 0.00003 0.00000 -0.05507 -0.05496 1.98746 D58 0.00350 0.00002 0.00000 -0.04868 -0.04870 -0.04520 D59 2.04745 -0.00001 0.00000 -0.06619 -0.06614 1.98131 D60 0.00443 0.00001 0.00000 -0.05870 -0.05872 -0.05430 D61 -2.03449 0.00000 0.00000 -0.05232 -0.05246 -2.08696 D62 1.85641 0.00004 0.00000 0.04031 0.03880 1.89521 D63 -0.07405 -0.00001 0.00000 0.02609 0.02629 -0.04777 D64 -2.78007 -0.00001 0.00000 0.02414 0.02401 -2.75605 D65 -1.26614 0.00008 0.00000 0.04195 0.04073 -1.22542 D66 3.08658 0.00002 0.00000 0.02773 0.02821 3.11479 D67 0.38057 0.00003 0.00000 0.02578 0.02593 0.40650 D68 0.11949 0.00001 0.00000 -0.00530 -0.00572 0.11377 D69 -3.03907 -0.00003 0.00000 -0.00674 -0.00741 -3.04648 D70 0.00786 -0.00002 0.00000 -0.09886 -0.09893 -0.09107 D71 -1.79114 0.00004 0.00000 -0.06227 -0.06253 -1.85367 D72 1.82089 0.00004 0.00000 -0.05286 -0.05346 1.76743 D73 1.80250 -0.00005 0.00000 -0.07189 -0.07173 1.73077 D74 0.00349 0.00001 0.00000 -0.03530 -0.03532 -0.03183 D75 -2.66766 0.00001 0.00000 -0.02589 -0.02625 -2.69391 D76 -1.81334 -0.00005 0.00000 -0.06870 -0.06827 -1.88162 D77 2.67084 0.00001 0.00000 -0.03211 -0.03187 2.63896 D78 -0.00032 0.00001 0.00000 -0.02270 -0.02280 -0.02312 D79 -1.86334 -0.00006 0.00000 0.04467 0.04619 -1.81716 D80 1.25785 -0.00003 0.00000 0.04489 0.04622 1.30406 D81 0.06825 0.00000 0.00000 0.03229 0.03201 0.10026 D82 -3.09375 0.00003 0.00000 0.03251 0.03204 -3.06170 D83 2.77786 -0.00002 0.00000 0.02100 0.02095 2.79881 D84 -0.38414 0.00001 0.00000 0.02122 0.02099 -0.36315 D85 -0.11743 0.00000 0.00000 -0.01547 -0.01493 -0.13236 D86 3.04232 -0.00002 0.00000 -0.01558 -0.01488 3.02745 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.278552 0.001800 NO RMS Displacement 0.065556 0.001200 NO Predicted change in Energy=-2.690382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069680 1.379816 -0.013370 2 6 0 -1.000952 -1.347424 0.027218 3 6 0 -1.937047 -0.716150 -0.752743 4 6 0 -1.965973 0.680488 -0.780078 5 1 0 -0.952840 2.438118 -0.152138 6 1 0 -0.845844 -2.405986 -0.065114 7 1 0 -2.481450 -1.271297 -1.492633 8 1 0 -2.521560 1.182248 -1.549143 9 6 0 -0.660972 0.828182 1.339632 10 1 0 0.252767 1.286211 1.687572 11 1 0 -1.436651 1.136807 2.032527 12 6 0 -0.577454 -0.727715 1.348838 13 1 0 -1.277589 -1.105149 2.086091 14 1 0 0.396358 -1.072093 1.659518 15 6 0 1.779853 1.093217 -0.221529 16 6 0 0.743726 0.698690 -1.202142 17 6 0 0.712988 -0.668287 -1.256371 18 6 0 1.756662 -1.192525 -0.347090 19 8 0 2.287584 -0.089498 0.321166 20 1 0 0.468659 1.369901 -1.979565 21 1 0 0.389596 -1.256182 -2.080765 22 8 0 2.162867 2.166888 0.125178 23 8 0 2.126167 -2.305852 -0.139144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728408 0.000000 3 C 2.385806 1.372268 0.000000 4 C 1.371219 2.386508 1.397205 0.000000 5 H 1.073737 3.790094 3.358392 2.123678 0.000000 6 H 3.792766 1.073842 2.125818 3.360384 4.846067 7 H 3.348092 2.123115 1.073313 2.140775 4.230052 8 H 2.122637 3.346102 2.140052 1.073266 2.447389 9 C 1.517220 2.563450 2.896784 2.493594 2.214150 10 H 2.156578 3.356280 3.841858 3.373278 2.482924 11 H 2.092706 3.222189 3.382539 2.898130 2.588484 12 C 2.557261 1.519891 2.503052 2.905736 3.523683 13 H 3.259757 2.091454 2.940269 3.446345 4.203555 14 H 3.310540 2.166261 3.374978 3.821489 4.174208 15 C 2.871464 3.708299 4.167895 3.809664 3.046504 16 C 2.272785 2.956655 3.064356 2.742433 2.646971 17 C 2.986250 2.246424 2.697892 3.036921 3.693788 18 C 3.836211 2.787209 3.746328 4.189710 4.534421 19 O 3.679948 3.533165 4.403804 4.460759 4.136812 20 H 2.496499 3.683855 3.412349 2.800266 2.549752 21 H 3.654052 2.526964 2.732865 3.315296 4.378309 22 O 3.329870 4.729665 5.088413 4.480646 3.139761 23 O 4.879898 3.274925 4.406060 5.106332 5.655590 6 7 8 9 10 6 H 0.000000 7 H 2.449599 0.000000 8 H 4.229159 2.454523 0.000000 9 C 3.530910 3.967831 3.454298 0.000000 10 H 4.232159 4.912280 4.264273 1.079709 0.000000 11 H 4.159391 4.395148 3.742653 1.084911 1.730737 12 C 2.210856 3.463328 3.978165 1.558164 2.204519 13 H 2.550737 3.779438 4.471529 2.162218 2.866951 14 H 2.509321 4.272882 4.887924 2.198025 2.362837 15 C 4.377576 5.036402 4.502515 2.909483 2.452326 16 C 3.668593 3.790382 3.319086 2.906984 2.989425 17 C 2.620810 3.259429 3.737981 3.296425 3.563519 18 C 2.885314 4.390908 5.038617 3.573967 3.541988 19 O 3.915827 5.237386 5.314439 3.251675 2.810715 20 H 4.432872 3.989508 3.026861 3.547759 3.674439 21 H 2.628918 2.930706 3.834500 4.140940 4.547840 22 O 5.477200 6.000676 5.071166 3.352774 2.620142 23 O 2.974618 4.912471 5.979657 4.447143 4.444033 11 12 13 14 15 11 H 0.000000 12 C 2.163815 0.000000 13 H 2.248230 1.084522 0.000000 14 H 2.894529 1.078623 1.727760 0.000000 15 C 3.927922 3.367305 4.416546 3.184488 0.000000 16 C 3.925440 3.207436 4.260519 3.383110 1.480139 17 C 4.323907 2.907900 3.914754 2.960696 2.304777 18 C 4.613634 2.922382 3.890332 2.427222 2.289306 19 O 4.278143 3.109963 4.105724 2.516627 1.396827 20 H 4.447631 4.070947 5.069991 4.383091 2.210537 21 H 5.097132 3.602310 4.490546 3.744817 3.302916 22 O 4.201854 4.169583 5.136939 3.995716 1.191500 23 O 5.409411 3.466146 4.240154 2.783807 3.417659 16 17 18 19 20 16 C 0.000000 17 C 1.368398 0.000000 18 C 2.309512 1.480159 0.000000 19 O 2.307640 2.302819 1.394674 0.000000 20 H 1.063284 2.176446 3.299993 3.275927 0.000000 21 H 2.172306 1.062934 2.208744 3.276094 2.629222 22 O 2.435435 3.471173 3.416678 2.268312 2.816997 23 O 3.473957 2.434520 1.191332 2.269398 4.432340 21 22 23 21 H 0.000000 22 O 4.441631 0.000000 23 O 2.808447 4.480693 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 1.497892 -1.293580 -0.007575 2 6 0 1.234909 1.412068 0.225908 3 6 0 2.217484 0.905970 -0.587437 4 6 0 2.345938 -0.479586 -0.713602 5 1 0 1.457416 -2.344844 -0.222327 6 1 0 1.005272 2.460907 0.207430 7 1 0 2.724671 1.549725 -1.280505 8 1 0 2.939697 -0.884500 -1.510719 9 6 0 1.044158 -0.870449 1.376997 10 1 0 0.163626 -1.415634 1.682296 11 1 0 1.836363 -1.172268 2.054011 12 6 0 0.849999 0.670997 1.495839 13 1 0 1.517772 1.043244 2.265060 14 1 0 -0.147411 0.922569 1.820357 15 6 0 -1.363736 -1.194939 -0.223580 16 6 0 -0.353434 -0.659009 -1.163197 17 6 0 -0.419856 0.707090 -1.119892 18 6 0 -1.502760 1.089837 -0.186246 19 8 0 -1.957123 -0.092941 0.396596 20 1 0 -0.027369 -1.251744 -1.983514 21 1 0 -0.135024 1.373853 -1.897148 22 8 0 -1.671047 -2.315045 0.042118 23 8 0 -1.951653 2.156522 0.096508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022523 0.9039931 0.6885307 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 824.8933320834 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998998 -0.028975 -0.000549 -0.034104 Ang= -5.13 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) = -605.603363920 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 -0.000415205 -0.001938799 -0.001746669 2 6 -0.000099934 0.001482651 -0.001894906 3 6 -0.000671062 -0.000701165 0.001988590 4 6 0.000504165 0.001335600 0.000711228 5 1 -0.000510120 0.000102107 0.000537623 6 1 -0.000362342 -0.000144504 -0.000069346 7 1 0.000409464 0.000231456 -0.000212668 8 1 0.000217501 -0.000335450 -0.000254317 9 6 -0.000052111 0.001052602 0.000173321 10 1 0.000227101 -0.000762928 -0.000362796 11 1 -0.000079584 -0.000195983 0.000198829 12 6 -0.000701469 -0.001068199 0.000734898 13 1 -0.000208220 0.000325945 0.000360898 14 1 0.000159148 0.000364762 -0.000631426 15 6 -0.000193522 0.000319538 0.000142149 16 6 -0.000083854 0.004964050 -0.000322569 17 6 0.000390397 -0.004238767 -0.000670695 18 6 0.000126425 -0.000266136 0.000111508 19 8 0.001584122 0.000050456 0.000447154 20 1 -0.000252640 0.000147506 0.000149396 21 1 -0.000293372 -0.000802783 0.000097055 22 8 0.000261840 -0.000554903 0.000112538 23 8 0.000043270 0.000632944 0.000400205 ------------------------------------------------------------------- Cartesian Forces: Max 0.004964050 RMS 0.001039246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003789066 RMS 0.000461810 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 18 19 22 25 26 32 33 36 38 41 42 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 --- -0.06437 0.00121 0.00391 0.01014 0.01105 Eigenvalues --- 0.01708 0.01750 0.01876 0.01983 0.02367 Eigenvalues --- 0.02664 0.03102 0.03172 0.03461 0.04232 Eigenvalues --- 0.04759 0.05186 0.05313 0.05523 0.06027 Eigenvalues --- 0.06624 0.06999 0.07318 0.07528 0.08011 Eigenvalues --- 0.08736 0.08837 0.09774 0.10126 0.10477 Eigenvalues --- 0.11544 0.12760 0.13067 0.14548 0.15472 Eigenvalues --- 0.16121 0.20453 0.22964 0.23861 0.24939 Eigenvalues --- 0.25914 0.27320 0.28266 0.29439 0.30664 Eigenvalues --- 0.33352 0.35664 0.35825 0.35838 0.35879 Eigenvalues --- 0.35887 0.35991 0.36031 0.36124 0.37045 Eigenvalues --- 0.37073 0.42050 0.44855 0.48989 0.57898 Eigenvalues --- 0.59079 1.10359 1.111971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R8 R9 R1 D75 1 0.55234 0.53992 0.16503 -0.16109 -0.15764 D77 R20 D67 D84 D3 1 0.14815 -0.14553 -0.14177 0.13264 0.12500 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02547 -0.16109 0.00016 -0.06437 2 R2 0.00086 -0.00090 0.00054 0.00121 3 R3 0.00097 0.01330 -0.00023 0.00391 4 R4 -0.43787 0.55234 -0.00039 0.01014 5 R5 0.02263 -0.12018 0.00032 0.01105 6 R6 0.00085 0.00079 0.00041 0.01708 7 R7 0.00414 0.00086 0.00011 0.01750 8 R8 -0.43728 0.53992 -0.00002 0.01876 9 R9 -0.21596 0.16503 0.00081 0.01983 10 R10 -0.00029 0.00119 -0.00022 0.02367 11 R11 -0.00028 0.00243 0.00075 0.02664 12 R12 0.00050 -0.00237 0.00028 0.03102 13 R13 -0.00050 0.00051 -0.00024 0.03172 14 R14 -0.24354 -0.01167 0.00022 0.03461 15 R15 -0.00044 0.00043 -0.00076 0.04232 16 R16 0.00066 -0.00216 0.00004 0.04759 17 R17 0.00310 0.00683 0.00041 0.05186 18 R18 0.06377 -0.00201 -0.00074 0.05313 19 R19 -0.00030 -0.00978 0.00003 0.05523 20 R20 0.01218 -0.14553 0.00004 0.06027 21 R21 0.00251 -0.00450 0.00016 0.06624 22 R22 0.00085 0.01162 -0.00008 0.06999 23 R23 0.00256 -0.00401 0.00001 0.07318 24 R24 0.06264 -0.00676 0.00006 0.07528 25 R25 -0.00028 -0.00988 -0.00008 0.08011 26 A1 0.05323 0.00505 -0.00015 0.08736 27 A2 -0.13749 0.03626 -0.00072 0.08837 28 A3 0.00046 -0.04348 0.00072 0.09774 29 A4 0.05268 0.00627 0.00117 0.10126 30 A5 0.04814 -0.02276 -0.00065 0.10477 31 A6 0.02774 -0.05069 0.00034 0.11544 32 A7 0.05550 0.00852 0.00021 0.12760 33 A8 -0.13859 0.02620 -0.00119 0.13067 34 A9 0.00289 -0.04225 0.00001 0.14548 35 A10 0.05126 0.00700 -0.00024 0.15472 36 A11 0.04588 -0.02057 0.00072 0.16121 37 A12 0.02963 -0.04068 -0.00021 0.20453 38 A13 0.04468 0.00986 -0.00015 0.22964 39 A14 -0.00641 0.00968 -0.00175 0.23861 40 A15 -0.03750 -0.02096 0.00019 0.24939 41 A16 0.04718 0.01300 0.00012 0.25914 42 A17 -0.00781 0.00699 -0.00222 0.27320 43 A18 -0.03871 -0.01782 0.00164 0.28266 44 A19 -0.00354 0.00996 0.00006 0.29439 45 A20 0.00314 -0.01139 0.00175 0.30664 46 A21 0.04645 0.02238 -0.00009 0.33352 47 A22 0.00067 -0.00645 0.00014 0.35664 48 A23 -0.04088 -0.00596 0.00013 0.35825 49 A24 -0.00603 -0.01138 0.00017 0.35838 50 A25 0.05071 0.01072 0.00044 0.35879 51 A26 -0.00069 -0.00645 -0.00017 0.35887 52 A27 -0.00291 0.00568 -0.00032 0.35991 53 A28 -0.00534 -0.00598 -0.00026 0.36031 54 A29 -0.04383 0.00274 0.00013 0.36124 55 A30 0.00143 -0.00909 -0.00003 0.37045 56 A31 -0.06189 0.00541 -0.00006 0.37073 57 A32 0.00555 0.01555 -0.00210 0.42050 58 A33 0.05455 -0.02034 -0.00124 0.44855 59 A34 0.03097 -0.03932 0.00050 0.48989 60 A35 0.03307 -0.01697 0.00109 0.57898 61 A36 0.03210 -0.08976 0.00185 0.59079 62 A37 0.02731 0.01730 -0.00010 1.10359 63 A38 -0.12631 0.01842 -0.00056 1.11197 64 A39 0.04651 0.03498 0.000001000.00000 65 A40 0.03290 -0.00909 0.000001000.00000 66 A41 0.03079 -0.03486 0.000001000.00000 67 A42 0.03118 -0.08641 0.000001000.00000 68 A43 0.03063 0.01262 0.000001000.00000 69 A44 0.04227 0.03327 0.000001000.00000 70 A45 -0.12615 0.01865 0.000001000.00000 71 A46 -0.06438 0.00769 0.000001000.00000 72 A47 0.00708 0.01088 0.000001000.00000 73 A48 0.05558 -0.01823 0.000001000.00000 74 A49 0.04214 -0.03470 0.000001000.00000 75 D1 0.01250 -0.00463 0.000001000.00000 76 D2 0.01472 -0.01230 0.000001000.00000 77 D3 -0.06047 0.12500 0.000001000.00000 78 D4 -0.05825 0.11732 0.000001000.00000 79 D5 -0.05498 0.04753 0.000001000.00000 80 D6 -0.05275 0.03985 0.000001000.00000 81 D7 0.02879 -0.09307 0.000001000.00000 82 D8 0.02959 -0.10214 0.000001000.00000 83 D9 0.04969 -0.11080 0.000001000.00000 84 D10 -0.03920 0.03121 0.000001000.00000 85 D11 -0.03840 0.02214 0.000001000.00000 86 D12 -0.01830 0.01347 0.000001000.00000 87 D13 0.04510 -0.02080 0.000001000.00000 88 D14 0.04590 -0.02987 0.000001000.00000 89 D15 0.06600 -0.03854 0.000001000.00000 90 D16 0.00170 -0.00161 0.000001000.00000 91 D17 0.05236 -0.00293 0.000001000.00000 92 D18 0.12275 -0.00467 0.000001000.00000 93 D19 -0.06144 0.00647 0.000001000.00000 94 D20 -0.01078 0.00515 0.000001000.00000 95 D21 0.05961 0.00341 0.000001000.00000 96 D22 -0.13433 0.01755 0.000001000.00000 97 D23 -0.08367 0.01623 0.000001000.00000 98 D24 -0.01328 0.01449 0.000001000.00000 99 D25 -0.01291 0.01892 0.000001000.00000 100 D26 -0.01448 0.00934 0.000001000.00000 101 D27 0.06263 -0.09714 0.000001000.00000 102 D28 0.06105 -0.10672 0.000001000.00000 103 D29 0.05211 -0.02922 0.000001000.00000 104 D30 0.05053 -0.03880 0.000001000.00000 105 D31 -0.05739 0.09371 0.000001000.00000 106 D32 -0.03672 0.08824 0.000001000.00000 107 D33 -0.03685 0.07658 0.000001000.00000 108 D34 0.01150 -0.01759 0.000001000.00000 109 D35 0.03217 -0.02307 0.000001000.00000 110 D36 0.03203 -0.03472 0.000001000.00000 111 D37 -0.07174 0.02592 0.000001000.00000 112 D38 -0.05106 0.02045 0.000001000.00000 113 D39 -0.05120 0.00879 0.000001000.00000 114 D40 -0.06675 0.01512 0.000001000.00000 115 D41 -0.01623 0.01410 0.000001000.00000 116 D42 -0.13671 0.01931 0.000001000.00000 117 D43 -0.00260 0.01236 0.000001000.00000 118 D44 0.04792 0.01134 0.000001000.00000 119 D45 -0.07256 0.01655 0.000001000.00000 120 D46 0.07000 0.00435 0.000001000.00000 121 D47 0.12052 0.00333 0.000001000.00000 122 D48 0.00004 0.00854 0.000001000.00000 123 D49 0.00169 -0.01459 0.000001000.00000 124 D50 0.00372 -0.00351 0.000001000.00000 125 D51 -0.00103 -0.00933 0.000001000.00000 126 D52 0.00100 0.00175 0.000001000.00000 127 D53 0.00163 0.00981 0.000001000.00000 128 D54 -0.02375 0.01530 0.000001000.00000 129 D55 0.00277 0.02846 0.000001000.00000 130 D56 0.00208 -0.01684 0.000001000.00000 131 D57 -0.02330 -0.01135 0.000001000.00000 132 D58 0.00322 0.00181 0.000001000.00000 133 D59 0.02891 0.00170 0.000001000.00000 134 D60 0.00353 0.00719 0.000001000.00000 135 D61 0.03006 0.02034 0.000001000.00000 136 D62 -0.05697 0.01767 0.000001000.00000 137 D63 -0.11260 0.04715 0.000001000.00000 138 D64 -0.02284 -0.10668 0.000001000.00000 139 D65 0.04317 -0.01742 0.000001000.00000 140 D66 -0.01246 0.01206 0.000001000.00000 141 D67 0.07730 -0.14177 0.000001000.00000 142 D68 0.18693 -0.06713 0.000001000.00000 143 D69 0.09725 -0.03540 0.000001000.00000 144 D70 0.00129 -0.00675 0.000001000.00000 145 D71 -0.05789 0.03108 0.000001000.00000 146 D72 0.09435 -0.11331 0.000001000.00000 147 D73 0.06119 -0.05109 0.000001000.00000 148 D74 0.00202 -0.01325 0.000001000.00000 149 D75 0.15426 -0.15764 0.000001000.00000 150 D76 -0.09196 0.11031 0.000001000.00000 151 D77 -0.15114 0.14815 0.000001000.00000 152 D78 0.00110 0.00376 0.000001000.00000 153 D79 0.05338 -0.00414 0.000001000.00000 154 D80 -0.04499 0.01481 0.000001000.00000 155 D81 0.10664 -0.02456 0.000001000.00000 156 D82 0.00828 -0.00562 0.000001000.00000 157 D83 0.01649 0.11369 0.000001000.00000 158 D84 -0.08188 0.13264 0.000001000.00000 159 D85 -0.18402 0.05988 0.000001000.00000 160 D86 -0.09555 0.04256 0.000001000.00000 RFO step: Lambda0=3.777447666D-07 Lambda=-4.32263882D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04597217 RMS(Int)= 0.00070119 Iteration 2 RMS(Cart)= 0.00092931 RMS(Int)= 0.00022163 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00022163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59123 -0.00103 0.00000 -0.00246 -0.00240 2.58883 R2 2.02907 -0.00002 0.00000 0.00039 0.00039 2.02946 R3 2.86713 -0.00004 0.00000 0.00251 0.00254 2.86967 R4 4.29494 0.00019 0.00000 -0.02166 -0.02166 4.27328 R5 2.59321 -0.00085 0.00000 -0.00369 -0.00367 2.58955 R6 2.02927 0.00010 0.00000 0.00029 0.00029 2.02956 R7 2.87218 -0.00016 0.00000 -0.00170 -0.00166 2.87052 R8 4.24513 0.00036 0.00000 0.02302 0.02292 4.26805 R9 2.64033 0.00042 0.00000 0.00034 0.00042 2.64076 R10 2.02827 -0.00018 0.00000 -0.00032 -0.00032 2.02795 R11 2.02818 -0.00009 0.00000 -0.00022 -0.00022 2.02796 R12 2.04035 -0.00025 0.00000 -0.00116 -0.00116 2.03919 R13 2.05019 0.00013 0.00000 -0.00017 -0.00017 2.05001 R14 2.94450 -0.00033 0.00000 0.00078 0.00087 2.94538 R15 2.04945 0.00027 0.00000 0.00048 0.00048 2.04993 R16 2.03830 -0.00015 0.00000 0.00035 0.00035 2.03865 R17 2.79706 0.00076 0.00000 0.00278 0.00278 2.79984 R18 2.63962 0.00056 0.00000 -0.00215 -0.00214 2.63748 R19 2.25161 -0.00038 0.00000 -0.00057 -0.00057 2.25103 R20 2.58590 0.00379 0.00000 0.01011 0.00991 2.59581 R21 2.00932 0.00005 0.00000 0.00009 0.00009 2.00940 R22 2.79710 0.00093 0.00000 0.00229 0.00228 2.79938 R23 2.00865 0.00046 0.00000 0.00076 0.00076 2.00941 R24 2.63555 0.00066 0.00000 0.00169 0.00170 2.63725 R25 2.25129 -0.00051 0.00000 -0.00036 -0.00036 2.25093 A1 2.09617 0.00012 0.00000 -0.00131 -0.00132 2.09485 A2 2.08205 -0.00012 0.00000 0.00445 0.00443 2.08649 A3 1.64710 0.00047 0.00000 -0.00056 -0.00076 1.64634 A4 2.03118 -0.00013 0.00000 -0.00608 -0.00603 2.02515 A5 1.71223 -0.00028 0.00000 0.00154 0.00186 1.71409 A6 1.71382 0.00012 0.00000 0.00652 0.00629 1.72011 A7 2.09802 0.00017 0.00000 -0.00263 -0.00268 2.09534 A8 2.09063 -0.00024 0.00000 -0.00167 -0.00168 2.08895 A9 1.62745 0.00045 0.00000 0.01404 0.01391 1.64136 A10 2.02245 -0.00007 0.00000 0.00086 0.00091 2.02336 A11 1.70993 -0.00030 0.00000 0.00341 0.00376 1.71369 A12 1.73250 0.00019 0.00000 -0.00934 -0.00965 1.72285 A13 2.07725 0.00012 0.00000 -0.00053 -0.00067 2.07658 A14 2.09425 -0.00001 0.00000 0.00104 0.00110 2.09535 A15 2.08637 -0.00015 0.00000 -0.00256 -0.00255 2.08381 A16 2.07753 0.00001 0.00000 -0.00090 -0.00099 2.07654 A17 2.09509 0.00025 0.00000 0.00099 0.00102 2.09611 A18 2.08524 -0.00024 0.00000 -0.00160 -0.00160 2.08364 A19 1.94025 0.00008 0.00000 0.00320 0.00329 1.94354 A20 1.84784 0.00023 0.00000 0.00205 0.00215 1.84999 A21 1.96358 0.00006 0.00000 0.00134 0.00102 1.96460 A22 1.85311 0.00021 0.00000 0.00213 0.00207 1.85518 A23 1.95663 -0.00019 0.00000 -0.00728 -0.00727 1.94936 A24 1.89505 -0.00037 0.00000 -0.00092 -0.00075 1.89431 A25 1.96824 0.00002 0.00000 -0.00276 -0.00308 1.96516 A26 1.84350 0.00037 0.00000 0.00667 0.00674 1.85024 A27 1.95179 -0.00022 0.00000 -0.00688 -0.00677 1.94502 A28 1.89328 -0.00035 0.00000 0.00085 0.00107 1.89435 A29 1.94863 -0.00001 0.00000 -0.00078 -0.00085 1.94778 A30 1.85034 0.00022 0.00000 0.00409 0.00406 1.85440 A31 1.86101 0.00052 0.00000 0.00144 0.00136 1.86237 A32 2.28895 0.00029 0.00000 -0.00074 -0.00069 2.28826 A33 2.13304 -0.00080 0.00000 -0.00069 -0.00065 2.13239 A34 1.70331 0.00090 0.00000 -0.01510 -0.01464 1.68867 A35 1.87778 -0.00052 0.00000 -0.00115 -0.00215 1.87563 A36 1.55763 -0.00016 0.00000 0.01551 0.01586 1.57349 A37 1.88415 -0.00051 0.00000 0.00006 0.00002 1.88417 A38 2.09120 0.00015 0.00000 -0.00162 -0.00163 2.08957 A39 2.20908 0.00032 0.00000 0.00060 0.00071 2.20980 A40 1.87182 -0.00050 0.00000 0.00224 0.00123 1.87305 A41 1.65077 0.00096 0.00000 0.02526 0.02571 1.67647 A42 1.61464 -0.00037 0.00000 -0.03010 -0.02964 1.58500 A43 1.88980 -0.00063 0.00000 -0.00405 -0.00413 1.88568 A44 2.20196 0.00046 0.00000 0.00674 0.00675 2.20871 A45 2.08873 0.00019 0.00000 0.00089 0.00099 2.08972 A46 1.85736 0.00049 0.00000 0.00419 0.00409 1.86145 A47 2.28751 0.00034 0.00000 0.00085 0.00090 2.28841 A48 2.13814 -0.00082 0.00000 -0.00503 -0.00499 2.13315 A49 1.92317 0.00019 0.00000 0.00012 0.00009 1.92326 D1 2.94666 0.00040 0.00000 0.01155 0.01140 2.95806 D2 0.04613 0.00036 0.00000 0.01883 0.01884 0.06497 D3 -0.61250 0.00003 0.00000 0.00222 0.00219 -0.61031 D4 2.77016 -0.00002 0.00000 0.00949 0.00963 2.77979 D5 1.16661 0.00042 0.00000 0.01035 0.00994 1.17655 D6 -1.73392 0.00038 0.00000 0.01762 0.01738 -1.71654 D7 2.82565 -0.00015 0.00000 -0.03583 -0.03597 2.78967 D8 -1.45254 0.00027 0.00000 -0.03059 -0.03069 -1.48322 D9 0.61476 0.00000 0.00000 -0.02969 -0.02968 0.58508 D10 -0.71834 -0.00046 0.00000 -0.04382 -0.04385 -0.76218 D11 1.28667 -0.00004 0.00000 -0.03858 -0.03856 1.24811 D12 -2.92922 -0.00031 0.00000 -0.03769 -0.03755 -2.96678 D13 1.08493 -0.00075 0.00000 -0.04012 -0.03993 1.04500 D14 3.08993 -0.00033 0.00000 -0.03488 -0.03464 3.05529 D15 -1.12595 -0.00060 0.00000 -0.03399 -0.03364 -1.15959 D16 -2.87669 0.00030 0.00000 -0.05597 -0.05600 -2.93270 D17 -0.92852 -0.00004 0.00000 -0.06216 -0.06223 -0.99075 D18 1.31219 0.00012 0.00000 -0.05567 -0.05564 1.25655 D19 1.29006 0.00013 0.00000 -0.05479 -0.05482 1.23525 D20 -3.04495 -0.00021 0.00000 -0.06098 -0.06104 -3.10599 D21 -0.80424 -0.00006 0.00000 -0.05449 -0.05445 -0.85869 D22 -0.77446 0.00030 0.00000 -0.05040 -0.05052 -0.82498 D23 1.17371 -0.00004 0.00000 -0.05659 -0.05674 1.11697 D24 -2.86876 0.00012 0.00000 -0.05010 -0.05016 -2.91891 D25 -2.95509 -0.00012 0.00000 -0.00154 -0.00139 -2.95648 D26 -0.05440 -0.00033 0.00000 -0.01146 -0.01146 -0.06586 D27 0.60152 0.00028 0.00000 0.00770 0.00770 0.60922 D28 -2.78098 0.00006 0.00000 -0.00223 -0.00237 -2.78335 D29 -1.18931 -0.00017 0.00000 0.01049 0.01095 -1.17836 D30 1.71138 -0.00038 0.00000 0.00057 0.00087 1.71225 D31 -0.52732 -0.00021 0.00000 -0.03455 -0.03460 -0.56192 D32 1.53766 -0.00040 0.00000 -0.03083 -0.03076 1.50690 D33 -2.74055 -0.00003 0.00000 -0.02557 -0.02547 -2.76602 D34 3.01196 0.00011 0.00000 -0.02493 -0.02508 2.98688 D35 -1.20625 -0.00008 0.00000 -0.02121 -0.02123 -1.22748 D36 0.79872 0.00029 0.00000 -0.01595 -0.01594 0.78278 D37 1.20363 0.00037 0.00000 -0.02406 -0.02446 1.17917 D38 -3.01458 0.00019 0.00000 -0.02034 -0.02061 -3.03520 D39 -1.00961 0.00055 0.00000 -0.01508 -0.01533 -1.02493 D40 1.09295 -0.00028 0.00000 -0.06404 -0.06406 1.02889 D41 3.02594 -0.00070 0.00000 -0.05876 -0.05873 2.96720 D42 -1.16208 -0.00047 0.00000 -0.05896 -0.05918 -1.22126 D43 -3.07633 -0.00006 0.00000 -0.06343 -0.06336 -3.13968 D44 -1.14334 -0.00048 0.00000 -0.05815 -0.05803 -1.20136 D45 0.95183 -0.00024 0.00000 -0.05835 -0.05847 0.89336 D46 -1.01694 -0.00016 0.00000 -0.06395 -0.06381 -1.08075 D47 0.91604 -0.00059 0.00000 -0.05866 -0.05848 0.85757 D48 3.01121 -0.00035 0.00000 -0.05887 -0.05892 2.95229 D49 -0.01473 -0.00016 0.00000 0.00963 0.00967 -0.00506 D50 2.88718 -0.00005 0.00000 0.00276 0.00265 2.88983 D51 -2.91653 0.00003 0.00000 0.01901 0.01917 -2.89736 D52 -0.01462 0.00014 0.00000 0.01214 0.01215 -0.00247 D53 -0.05803 0.00013 0.00000 0.04235 0.04232 -0.01572 D54 -2.09364 -0.00011 0.00000 0.03520 0.03514 -2.05851 D55 2.15688 -0.00016 0.00000 0.03015 0.03002 2.18690 D56 -2.26011 0.00013 0.00000 0.04286 0.04294 -2.21717 D57 1.98746 -0.00011 0.00000 0.03571 0.03576 2.02322 D58 -0.04520 -0.00016 0.00000 0.03065 0.03064 -0.01455 D59 1.98131 0.00021 0.00000 0.04507 0.04509 2.02641 D60 -0.05430 -0.00003 0.00000 0.03792 0.03791 -0.01638 D61 -2.08696 -0.00008 0.00000 0.03286 0.03280 -2.05416 D62 1.89521 -0.00016 0.00000 -0.02367 -0.02442 1.87080 D63 -0.04777 0.00018 0.00000 -0.01639 -0.01630 -0.06407 D64 -2.75605 0.00020 0.00000 -0.01467 -0.01474 -2.77080 D65 -1.22542 -0.00034 0.00000 -0.02490 -0.02550 -1.25092 D66 3.11479 0.00000 0.00000 -0.01763 -0.01739 3.09740 D67 0.40650 0.00001 0.00000 -0.01590 -0.01583 0.39067 D68 0.11377 -0.00033 0.00000 0.00085 0.00065 0.11442 D69 -3.04648 -0.00016 0.00000 0.00194 0.00161 -3.04487 D70 -0.09107 0.00011 0.00000 0.06977 0.06971 -0.02136 D71 -1.85367 -0.00052 0.00000 0.04214 0.04200 -1.81168 D72 1.76743 -0.00057 0.00000 0.03464 0.03433 1.80176 D73 1.73077 0.00070 0.00000 0.05227 0.05234 1.78311 D74 -0.03183 0.00007 0.00000 0.02464 0.02463 -0.00721 D75 -2.69391 0.00002 0.00000 0.01715 0.01696 -2.67695 D76 -1.88162 0.00061 0.00000 0.04967 0.04987 -1.83174 D77 2.63896 -0.00003 0.00000 0.02204 0.02216 2.66113 D78 -0.02312 -0.00007 0.00000 0.01455 0.01450 -0.00862 D79 -1.81716 0.00002 0.00000 -0.03534 -0.03458 -1.85174 D80 1.30406 0.00011 0.00000 -0.03512 -0.03445 1.26962 D81 0.10026 -0.00028 0.00000 -0.02417 -0.02431 0.07596 D82 -3.06170 -0.00019 0.00000 -0.02395 -0.02417 -3.08588 D83 2.79881 -0.00013 0.00000 -0.01523 -0.01527 2.78355 D84 -0.36315 -0.00004 0.00000 -0.01501 -0.01513 -0.37828 D85 -0.13236 0.00034 0.00000 0.01343 0.01371 -0.11865 D86 3.02745 0.00025 0.00000 0.01316 0.01351 3.04096 Item Value Threshold Converged? Maximum Force 0.003789 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.197336 0.001800 NO RMS Displacement 0.045983 0.001200 NO Predicted change in Energy=-2.421051D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048686 1.367911 0.000040 2 6 0 -1.030184 -1.357047 0.009150 3 6 0 -1.953812 -0.701826 -0.762468 4 6 0 -1.961181 0.695565 -0.769421 5 1 0 -0.924041 2.428115 -0.117383 6 1 0 -0.893553 -2.416808 -0.099066 7 1 0 -2.498668 -1.235178 -1.517657 8 1 0 -2.509773 1.215450 -1.531276 9 6 0 -0.632252 0.792501 1.342250 10 1 0 0.308664 1.205343 1.671916 11 1 0 -1.378047 1.127253 2.055387 12 6 0 -0.609623 -0.765961 1.343745 13 1 0 -1.333577 -1.120706 2.069545 14 1 0 0.347899 -1.148921 1.660476 15 6 0 1.775059 1.139816 -0.266738 16 6 0 0.732141 0.696196 -1.221038 17 6 0 0.727822 -0.677366 -1.235242 18 6 0 1.773995 -1.149152 -0.298554 19 8 0 2.299699 -0.013348 0.318865 20 1 0 0.434881 1.339530 -2.013774 21 1 0 0.419450 -1.301355 -2.039125 22 8 0 2.151493 2.230044 0.030999 23 8 0 2.151507 -2.247646 -0.034718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725036 0.000000 3 C 2.384215 1.370328 0.000000 4 C 1.369951 2.384564 1.397428 0.000000 5 H 1.073945 3.788764 3.357543 2.121919 0.000000 6 H 3.789193 1.073998 2.122597 3.357986 4.845053 7 H 3.343938 2.121895 1.073146 2.139280 4.226102 8 H 2.122015 3.343626 2.139183 1.073152 2.446262 9 C 1.518565 2.560481 2.899892 2.496918 2.211539 10 H 2.159629 3.335139 3.831752 3.372269 2.493256 11 H 2.095435 3.237259 3.408423 2.916495 2.572799 12 C 2.559634 1.519013 2.499419 2.903143 3.526454 13 H 3.249189 2.095980 2.929241 3.428186 4.188616 14 H 3.322942 2.160858 3.371710 3.826014 4.192112 15 C 2.845476 3.765611 4.188302 3.795989 2.994522 16 C 2.261322 2.972366 3.062531 2.730922 2.638282 17 C 2.977425 2.258553 2.723101 3.054941 3.690836 18 C 3.793717 2.828661 3.783103 4.192402 4.484312 19 O 3.636098 3.604104 4.442481 4.454438 4.067376 20 H 2.501444 3.675617 3.382123 2.775647 2.574487 21 H 3.665869 2.509973 2.760735 3.356671 4.405338 22 O 3.314420 4.794869 5.106759 4.461993 3.085475 23 O 4.828529 3.304277 4.446665 5.110428 5.597193 6 7 8 9 10 6 H 0.000000 7 H 2.446435 0.000000 8 H 4.225718 2.450691 0.000000 9 C 3.527794 3.971657 3.458485 0.000000 10 H 4.207337 4.900065 4.266629 1.079093 0.000000 11 H 4.175736 4.427586 3.762012 1.084820 1.731514 12 C 2.210795 3.460676 3.975211 1.558627 2.199315 13 H 2.564444 3.773402 4.450503 2.163603 2.874990 14 H 2.498945 4.267425 4.893242 2.197972 2.354619 15 C 4.449626 5.046795 4.468172 2.916267 2.431664 16 C 3.686800 3.775753 3.297859 2.905389 2.967785 17 C 2.635415 3.286510 3.761969 3.264012 3.488819 18 C 2.960162 4.444014 5.045950 3.500325 3.401999 19 O 4.018475 5.281098 5.297545 3.208277 2.698180 20 H 4.420511 3.934585 2.986501 3.563833 3.690291 21 H 2.594617 2.965083 3.895198 4.113879 4.479691 22 O 5.557199 6.002508 5.019712 3.396343 2.671824 23 O 3.050433 4.984809 5.996686 4.346015 4.269872 11 12 13 14 15 11 H 0.000000 12 C 2.163601 0.000000 13 H 2.248444 1.084776 0.000000 14 H 2.883715 1.078807 1.730750 0.000000 15 C 3.915929 3.451427 4.497977 3.315005 0.000000 16 C 3.920926 3.242892 4.289086 3.443142 1.481609 17 C 4.303438 2.906507 3.920145 2.958360 2.310163 18 C 4.545154 2.919866 3.907136 2.423128 2.289189 19 O 4.224014 3.175052 4.182322 2.626589 1.395695 20 H 4.459803 4.098416 5.084653 4.438476 2.210904 21 H 5.088631 3.576234 4.470672 3.703431 3.307317 22 O 4.215679 4.280550 5.246800 4.162398 1.191196 23 O 5.311896 3.423359 4.224183 2.708114 3.416203 16 17 18 19 20 16 C 0.000000 17 C 1.373643 0.000000 18 C 2.311222 1.481366 0.000000 19 O 2.309110 2.308021 1.395571 0.000000 20 H 1.063331 2.181696 3.305865 3.278571 0.000000 21 H 2.181113 1.063336 2.210780 3.279392 2.641052 22 O 2.436154 3.476096 3.416149 2.266636 2.814404 23 O 3.476804 2.435963 1.191140 2.266952 4.441993 21 22 23 21 H 0.000000 22 O 4.444791 0.000000 23 O 2.813029 4.478172 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 1.401908 -1.348363 0.079251 2 6 0 1.343860 1.375483 0.135057 3 6 0 2.283586 0.747033 -0.639388 4 6 0 2.311254 -0.649779 -0.670306 5 1 0 1.293662 -2.408051 -0.057503 6 1 0 1.192844 2.434893 0.043860 7 1 0 2.827234 1.301143 -1.380368 8 1 0 2.873952 -1.148470 -1.436030 9 6 0 0.965476 -0.802321 1.427363 10 1 0 0.027796 -1.234255 1.741416 11 1 0 1.709785 -1.138656 2.141309 12 6 0 0.920265 0.755396 1.455458 13 1 0 1.632638 1.107852 2.193725 14 1 0 -0.045434 1.119050 1.770114 15 6 0 -1.422407 -1.156171 -0.208919 16 6 0 -0.377728 -0.681184 -1.146041 17 6 0 -0.393181 0.692339 -1.136581 18 6 0 -1.454219 1.132784 -0.201353 19 8 0 -1.968788 -0.020964 0.391693 20 1 0 -0.064269 -1.306360 -1.947022 21 1 0 -0.086870 1.334518 -1.926811 22 8 0 -1.785597 -2.256677 0.066632 23 8 0 -1.849892 2.221019 0.077934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024561 0.9004095 0.6863133 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 824.2247089943 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999505 0.020411 0.000398 0.023918 Ang= 3.60 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) = -605.603583904 A.U. after 13 cycles NFock= 13 Conv=0.48D-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 0.000208996 0.000098971 -0.000012528 2 6 0.000110698 -0.000076350 -0.000105196 3 6 0.000018977 0.000088894 0.000007294 4 6 -0.000090998 -0.000096468 -0.000055560 5 1 0.000008061 0.000017235 0.000074354 6 1 0.000000394 -0.000007941 -0.000045111 7 1 -0.000029756 -0.000002110 0.000024086 8 1 -0.000029898 -0.000014800 0.000019184 9 6 -0.000019219 0.000016410 -0.000002733 10 1 -0.000007479 0.000044659 -0.000025279 11 1 0.000033993 0.000027935 0.000007317 12 6 -0.000001823 -0.000053527 -0.000018609 13 1 -0.000007672 0.000024127 -0.000045887 14 1 0.000018090 -0.000053360 0.000052052 15 6 0.000065401 -0.000042637 0.000020228 16 6 -0.000104997 -0.000218716 0.000033189 17 6 -0.000076417 0.000263556 0.000134921 18 6 0.000076043 0.000068756 0.000089486 19 8 -0.000167797 -0.000025804 -0.000082727 20 1 -0.000008203 -0.000039973 -0.000018441 21 1 0.000094166 -0.000028984 0.000012043 22 8 -0.000030771 0.000036408 -0.000035518 23 8 -0.000059790 -0.000026278 -0.000026566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263556 RMS 0.000073662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213266 RMS 0.000039127 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 15 17 18 19 21 22 25 26 27 32 33 36 38 40 41 42 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06438 0.00102 0.00396 0.00973 0.01103 Eigenvalues --- 0.01683 0.01764 0.01796 0.01960 0.02376 Eigenvalues --- 0.02649 0.03116 0.03127 0.03479 0.04251 Eigenvalues --- 0.04751 0.05184 0.05294 0.05504 0.06014 Eigenvalues --- 0.06530 0.06985 0.07313 0.07503 0.08024 Eigenvalues --- 0.08683 0.08836 0.09806 0.10168 0.10405 Eigenvalues --- 0.11521 0.12811 0.13078 0.14514 0.15444 Eigenvalues --- 0.16095 0.20433 0.22991 0.23912 0.24937 Eigenvalues --- 0.25920 0.27361 0.28328 0.29445 0.30667 Eigenvalues --- 0.33410 0.35666 0.35825 0.35840 0.35882 Eigenvalues --- 0.35887 0.35994 0.36038 0.36140 0.37045 Eigenvalues --- 0.37074 0.42080 0.44980 0.49099 0.57915 Eigenvalues --- 0.59126 1.10359 1.111981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R8 R9 D75 R1 1 0.54524 0.54189 0.16413 -0.16403 -0.15837 D77 R20 D67 D84 D3 1 0.14691 -0.14629 -0.13861 0.13711 0.12394 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02468 -0.15837 -0.00016 -0.06438 2 R2 0.00082 -0.00078 0.00013 0.00102 3 R3 0.00215 0.01228 -0.00003 0.00396 4 R4 -0.43610 0.54524 0.00001 0.00973 5 R5 0.02386 -0.12123 -0.00002 0.01103 6 R6 0.00082 0.00091 0.00003 0.01683 7 R7 0.00286 0.00138 -0.00003 0.01764 8 R8 -0.43846 0.54189 0.00001 0.01796 9 R9 -0.21572 0.16413 -0.00004 0.01960 10 R10 -0.00027 0.00109 0.00002 0.02376 11 R11 -0.00027 0.00246 -0.00002 0.02649 12 R12 0.00059 -0.00290 0.00002 0.03116 13 R13 -0.00048 0.00031 0.00005 0.03127 14 R14 -0.24364 -0.01107 0.00000 0.03479 15 R15 -0.00048 0.00013 0.00000 0.04251 16 R16 0.00063 -0.00187 0.00001 0.04751 17 R17 0.00200 0.00758 0.00000 0.05184 18 R18 0.06340 -0.00411 0.00005 0.05294 19 R19 -0.00026 -0.00956 0.00001 0.05504 20 R20 0.01114 -0.14629 0.00002 0.06014 21 R21 0.00248 -0.00455 0.00003 0.06530 22 R22 0.00154 0.00981 -0.00002 0.06985 23 R23 0.00248 -0.00456 -0.00005 0.07313 24 R24 0.06308 -0.00649 0.00002 0.07503 25 R25 -0.00025 -0.00990 -0.00003 0.08024 26 A1 0.05405 0.00650 -0.00001 0.08683 27 A2 -0.13857 0.03497 0.00000 0.08836 28 A3 0.00044 -0.04115 -0.00004 0.09806 29 A4 0.05229 0.00743 -0.00008 0.10168 30 A5 0.04774 -0.02504 0.00001 0.10405 31 A6 0.02864 -0.05179 -0.00006 0.11521 32 A7 0.05455 0.00952 0.00007 0.12811 33 A8 -0.13872 0.02713 -0.00007 0.13078 34 A9 0.00177 -0.04441 -0.00003 0.14514 35 A10 0.05203 0.00687 -0.00003 0.15444 36 A11 0.04542 -0.01959 0.00002 0.16095 37 A12 0.03000 -0.04153 0.00001 0.20433 38 A13 0.04583 0.00883 0.00002 0.22991 39 A14 -0.00706 0.00992 0.00013 0.23912 40 A15 -0.03786 -0.02017 0.00000 0.24937 41 A16 0.04654 0.01459 0.00000 0.25920 42 A17 -0.00751 0.00626 0.00017 0.27361 43 A18 -0.03820 -0.01915 -0.00020 0.28328 44 A19 -0.00320 0.00989 0.00002 0.29445 45 A20 0.00132 -0.01091 -0.00012 0.30667 46 A21 0.04832 0.01999 0.00000 0.33410 47 A22 0.00071 -0.00748 -0.00005 0.35666 48 A23 -0.04158 -0.00431 -0.00002 0.35825 49 A24 -0.00606 -0.00991 -0.00003 0.35840 50 A25 0.04931 0.01314 -0.00002 0.35882 51 A26 0.00024 -0.00833 0.00000 0.35887 52 A27 -0.00288 0.00576 0.00002 0.35994 53 A28 -0.00593 -0.00668 0.00005 0.36038 54 A29 -0.04227 0.00368 -0.00002 0.36140 55 A30 0.00091 -0.01014 -0.00002 0.37045 56 A31 -0.06285 0.00519 0.00001 0.37074 57 A32 0.00607 0.01358 0.00014 0.42080 58 A33 0.05507 -0.01823 -0.00001 0.44980 59 A34 0.02999 -0.03841 -0.00001 0.49099 60 A35 0.03371 -0.01539 -0.00006 0.57915 61 A36 0.03168 -0.09308 -0.00016 0.59126 62 A37 0.02893 0.01666 -0.00001 1.10359 63 A38 -0.12643 0.01825 0.00000 1.11198 64 A39 0.04497 0.03661 0.000001000.00000 65 A40 0.03192 -0.00862 0.000001000.00000 66 A41 0.03064 -0.03635 0.000001000.00000 67 A42 0.03272 -0.08835 0.000001000.00000 68 A43 0.02964 0.01382 0.000001000.00000 69 A44 0.04406 0.03227 0.000001000.00000 70 A45 -0.12610 0.01887 0.000001000.00000 71 A46 -0.06339 0.00613 0.000001000.00000 72 A47 0.00635 0.01092 0.000001000.00000 73 A48 0.05531 -0.01672 0.000001000.00000 74 A49 0.04270 -0.03372 0.000001000.00000 75 D1 0.01202 -0.00704 0.000001000.00000 76 D2 0.01367 -0.01202 0.000001000.00000 77 D3 -0.06079 0.12394 0.000001000.00000 78 D4 -0.05915 0.11896 0.000001000.00000 79 D5 -0.05508 0.04599 0.000001000.00000 80 D6 -0.05344 0.04101 0.000001000.00000 81 D7 0.03186 -0.09176 0.000001000.00000 82 D8 0.03185 -0.10185 0.000001000.00000 83 D9 0.05198 -0.10973 0.000001000.00000 84 D10 -0.03530 0.03358 0.000001000.00000 85 D11 -0.03532 0.02349 0.000001000.00000 86 D12 -0.01518 0.01561 0.000001000.00000 87 D13 0.04907 -0.02098 0.000001000.00000 88 D14 0.04905 -0.03108 0.000001000.00000 89 D15 0.06919 -0.03895 0.000001000.00000 90 D16 0.00725 -0.00139 0.000001000.00000 91 D17 0.05834 -0.00201 0.000001000.00000 92 D18 0.12836 -0.00420 0.000001000.00000 93 D19 -0.05667 0.00517 0.000001000.00000 94 D20 -0.00558 0.00455 0.000001000.00000 95 D21 0.06444 0.00236 0.000001000.00000 96 D22 -0.12984 0.01626 0.000001000.00000 97 D23 -0.07875 0.01563 0.000001000.00000 98 D24 -0.00873 0.01344 0.000001000.00000 99 D25 -0.01233 0.01923 0.000001000.00000 100 D26 -0.01364 0.00991 0.000001000.00000 101 D27 0.06117 -0.09855 0.000001000.00000 102 D28 0.05987 -0.10787 0.000001000.00000 103 D29 0.05252 -0.02879 0.000001000.00000 104 D30 0.05122 -0.03811 0.000001000.00000 105 D31 -0.05396 0.09543 0.000001000.00000 106 D32 -0.03377 0.08932 0.000001000.00000 107 D33 -0.03400 0.07545 0.000001000.00000 108 D34 0.01355 -0.01802 0.000001000.00000 109 D35 0.03375 -0.02413 0.000001000.00000 110 D36 0.03352 -0.03800 0.000001000.00000 111 D37 -0.06890 0.02484 0.000001000.00000 112 D38 -0.04870 0.01873 0.000001000.00000 113 D39 -0.04893 0.00486 0.000001000.00000 114 D40 -0.06144 0.01490 0.000001000.00000 115 D41 -0.01068 0.01408 0.000001000.00000 116 D42 -0.13121 0.01874 0.000001000.00000 117 D43 0.00252 0.01196 0.000001000.00000 118 D44 0.05328 0.01114 0.000001000.00000 119 D45 -0.06725 0.01580 0.000001000.00000 120 D46 0.07535 0.00407 0.000001000.00000 121 D47 0.12611 0.00326 0.000001000.00000 122 D48 0.00558 0.00791 0.000001000.00000 123 D49 0.00060 -0.01376 0.000001000.00000 124 D50 0.00329 -0.00519 0.000001000.00000 125 D51 -0.00249 -0.00886 0.000001000.00000 126 D52 0.00020 -0.00029 0.000001000.00000 127 D53 0.00046 0.00780 0.000001000.00000 128 D54 -0.02509 0.01460 0.000001000.00000 129 D55 0.00175 0.02894 0.000001000.00000 130 D56 -0.00023 -0.01793 0.000001000.00000 131 D57 -0.02578 -0.01113 0.000001000.00000 132 D58 0.00106 0.00321 0.000001000.00000 133 D59 0.02664 -0.00021 0.000001000.00000 134 D60 0.00109 0.00660 0.000001000.00000 135 D61 0.02793 0.02094 0.000001000.00000 136 D62 -0.05537 0.02091 0.000001000.00000 137 D63 -0.11079 0.04841 0.000001000.00000 138 D64 -0.02126 -0.10670 0.000001000.00000 139 D65 0.04439 -0.01101 0.000001000.00000 140 D66 -0.01103 0.01650 0.000001000.00000 141 D67 0.07850 -0.13861 0.000001000.00000 142 D68 0.18657 -0.06728 0.000001000.00000 143 D69 0.09725 -0.03846 0.000001000.00000 144 D70 0.00029 -0.01154 0.000001000.00000 145 D71 -0.05860 0.02733 0.000001000.00000 146 D72 0.09396 -0.12122 0.000001000.00000 147 D73 0.05937 -0.05434 0.000001000.00000 148 D74 0.00048 -0.01548 0.000001000.00000 149 D75 0.15304 -0.16403 0.000001000.00000 150 D76 -0.09339 0.10805 0.000001000.00000 151 D77 -0.15228 0.14691 0.000001000.00000 152 D78 0.00028 -0.00164 0.000001000.00000 153 D79 0.05615 -0.00251 0.000001000.00000 154 D80 -0.04302 0.01622 0.000001000.00000 155 D81 0.10936 -0.02264 0.000001000.00000 156 D82 0.01019 -0.00391 0.000001000.00000 157 D83 0.01932 0.11838 0.000001000.00000 158 D84 -0.07985 0.13711 0.000001000.00000 159 D85 -0.18589 0.05816 0.000001000.00000 160 D86 -0.09705 0.04112 0.000001000.00000 RFO step: Lambda0=3.816283962D-07 Lambda=-1.84405690D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01635997 RMS(Int)= 0.00009159 Iteration 2 RMS(Cart)= 0.00012180 RMS(Int)= 0.00002789 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58883 0.00013 0.00000 0.00021 0.00022 2.58905 R2 2.02946 0.00001 0.00000 0.00007 0.00007 2.02953 R3 2.86967 -0.00004 0.00000 0.00052 0.00052 2.87019 R4 4.27328 -0.00009 0.00000 0.00203 0.00202 4.27530 R5 2.58955 0.00002 0.00000 -0.00082 -0.00082 2.58873 R6 2.02956 0.00001 0.00000 -0.00001 -0.00001 2.02955 R7 2.87052 0.00001 0.00000 -0.00011 -0.00011 2.87041 R8 4.26805 -0.00013 0.00000 0.00516 0.00515 4.27320 R9 2.64076 -0.00004 0.00000 0.00075 0.00077 2.64152 R10 2.02795 0.00000 0.00000 0.00002 0.00002 2.02797 R11 2.02796 -0.00001 0.00000 0.00001 0.00001 2.02797 R12 2.03919 0.00000 0.00000 -0.00028 -0.00028 2.03891 R13 2.05001 -0.00001 0.00000 -0.00011 -0.00011 2.04990 R14 2.94538 0.00009 0.00000 0.00055 0.00056 2.94593 R15 2.04993 -0.00003 0.00000 -0.00010 -0.00010 2.04983 R16 2.03865 0.00005 0.00000 0.00053 0.00053 2.03918 R17 2.79984 -0.00006 0.00000 -0.00065 -0.00065 2.79918 R18 2.63748 -0.00005 0.00000 -0.00053 -0.00052 2.63696 R19 2.25103 0.00001 0.00000 -0.00004 -0.00004 2.25100 R20 2.59581 -0.00021 0.00000 -0.00286 -0.00288 2.59293 R21 2.00940 -0.00001 0.00000 -0.00010 -0.00010 2.00930 R22 2.79938 -0.00005 0.00000 0.00011 0.00011 2.79949 R23 2.00941 -0.00002 0.00000 -0.00012 -0.00012 2.00930 R24 2.63725 -0.00009 0.00000 -0.00017 -0.00017 2.63708 R25 2.25093 0.00000 0.00000 0.00000 0.00000 2.25093 A1 2.09485 0.00003 0.00000 0.00116 0.00116 2.09602 A2 2.08649 -0.00001 0.00000 0.00099 0.00098 2.08746 A3 1.64634 0.00001 0.00000 -0.00315 -0.00317 1.64317 A4 2.02515 -0.00002 0.00000 -0.00090 -0.00090 2.02425 A5 1.71409 0.00005 0.00000 0.00007 0.00012 1.71420 A6 1.72011 -0.00005 0.00000 0.00018 0.00014 1.72025 A7 2.09534 0.00000 0.00000 0.00019 0.00019 2.09554 A8 2.08895 -0.00001 0.00000 -0.00180 -0.00180 2.08715 A9 1.64136 0.00004 0.00000 0.00302 0.00298 1.64434 A10 2.02336 0.00001 0.00000 0.00127 0.00127 2.02463 A11 1.71369 0.00003 0.00000 0.00079 0.00083 1.71452 A12 1.72285 -0.00007 0.00000 -0.00311 -0.00313 1.71972 A13 2.07658 0.00002 0.00000 0.00062 0.00060 2.07718 A14 2.09535 0.00000 0.00000 0.00078 0.00079 2.09614 A15 2.08381 -0.00002 0.00000 -0.00037 -0.00037 2.08344 A16 2.07654 0.00000 0.00000 0.00060 0.00059 2.07713 A17 2.09611 0.00002 0.00000 -0.00019 -0.00018 2.09593 A18 2.08364 -0.00002 0.00000 -0.00031 -0.00030 2.08334 A19 1.94354 -0.00002 0.00000 0.00108 0.00110 1.94464 A20 1.84999 0.00000 0.00000 -0.00057 -0.00056 1.84943 A21 1.96460 -0.00001 0.00000 0.00069 0.00063 1.96524 A22 1.85518 -0.00001 0.00000 -0.00143 -0.00144 1.85374 A23 1.94936 0.00003 0.00000 0.00028 0.00028 1.94964 A24 1.89431 0.00002 0.00000 -0.00027 -0.00024 1.89407 A25 1.96516 0.00001 0.00000 0.00039 0.00035 1.96551 A26 1.85024 -0.00001 0.00000 -0.00138 -0.00137 1.84888 A27 1.94502 -0.00001 0.00000 0.00008 0.00010 1.94512 A28 1.89435 0.00000 0.00000 -0.00088 -0.00085 1.89350 A29 1.94778 0.00001 0.00000 0.00199 0.00199 1.94977 A30 1.85440 0.00000 0.00000 -0.00050 -0.00051 1.85390 A31 1.86237 -0.00004 0.00000 -0.00111 -0.00113 1.86124 A32 2.28826 -0.00004 0.00000 -0.00035 -0.00035 2.28791 A33 2.13239 0.00008 0.00000 0.00146 0.00147 2.13385 A34 1.68867 -0.00008 0.00000 -0.00888 -0.00882 1.67985 A35 1.87563 0.00005 0.00000 -0.00094 -0.00107 1.87456 A36 1.57349 0.00003 0.00000 0.00600 0.00605 1.57954 A37 1.88417 0.00002 0.00000 0.00140 0.00139 1.88557 A38 2.08957 0.00001 0.00000 -0.00022 -0.00022 2.08935 A39 2.20980 -0.00003 0.00000 -0.00003 -0.00002 2.20978 A40 1.87305 0.00004 0.00000 0.00232 0.00220 1.87525 A41 1.67647 -0.00007 0.00000 0.00543 0.00548 1.68195 A42 1.58500 0.00001 0.00000 -0.00588 -0.00583 1.57917 A43 1.88568 0.00004 0.00000 -0.00046 -0.00046 1.88521 A44 2.20871 -0.00002 0.00000 0.00094 0.00095 2.20966 A45 2.08972 -0.00002 0.00000 -0.00095 -0.00095 2.08877 A46 1.86145 -0.00004 0.00000 -0.00011 -0.00012 1.86132 A47 2.28841 -0.00005 0.00000 -0.00050 -0.00049 2.28792 A48 2.13315 0.00010 0.00000 0.00061 0.00061 2.13376 A49 1.92326 0.00002 0.00000 -0.00003 -0.00003 1.92323 D1 2.95806 -0.00001 0.00000 -0.00174 -0.00175 2.95630 D2 0.06497 0.00001 0.00000 -0.00220 -0.00220 0.06277 D3 -0.61031 -0.00002 0.00000 0.00133 0.00133 -0.60898 D4 2.77979 -0.00001 0.00000 0.00087 0.00089 2.78067 D5 1.17655 -0.00008 0.00000 -0.00015 -0.00020 1.17635 D6 -1.71654 -0.00006 0.00000 -0.00061 -0.00064 -1.71718 D7 2.78967 0.00001 0.00000 -0.01211 -0.01213 2.77754 D8 -1.48322 -0.00002 0.00000 -0.01360 -0.01360 -1.49683 D9 0.58508 0.00000 0.00000 -0.01390 -0.01389 0.57119 D10 -0.76218 0.00001 0.00000 -0.00870 -0.00870 -0.77088 D11 1.24811 -0.00002 0.00000 -0.01018 -0.01017 1.23793 D12 -2.96678 -0.00001 0.00000 -0.01049 -0.01046 -2.97724 D13 1.04500 0.00003 0.00000 -0.00876 -0.00874 1.03626 D14 3.05529 0.00000 0.00000 -0.01025 -0.01021 3.04508 D15 -1.15959 0.00002 0.00000 -0.01055 -0.01050 -1.17009 D16 -2.93270 0.00001 0.00000 -0.01918 -0.01918 -2.95187 D17 -0.99075 0.00001 0.00000 -0.02131 -0.02130 -1.01205 D18 1.25655 0.00000 0.00000 -0.01915 -0.01913 1.23742 D19 1.23525 -0.00003 0.00000 -0.01970 -0.01971 1.21553 D20 -3.10599 -0.00003 0.00000 -0.02184 -0.02183 -3.12782 D21 -0.85869 -0.00004 0.00000 -0.01968 -0.01967 -0.87836 D22 -0.82498 -0.00001 0.00000 -0.01882 -0.01884 -0.84382 D23 1.11697 0.00000 0.00000 -0.02096 -0.02096 1.09601 D24 -2.91891 -0.00001 0.00000 -0.01880 -0.01880 -2.93771 D25 -2.95648 0.00000 0.00000 -0.00177 -0.00176 -2.95823 D26 -0.06586 0.00001 0.00000 0.00279 0.00280 -0.06307 D27 0.60922 0.00000 0.00000 -0.00116 -0.00116 0.60806 D28 -2.78335 0.00000 0.00000 0.00341 0.00339 -2.77996 D29 -1.17836 0.00006 0.00000 0.00102 0.00107 -1.17729 D30 1.71225 0.00006 0.00000 0.00559 0.00562 1.71787 D31 -0.56192 -0.00001 0.00000 -0.01141 -0.01141 -0.57333 D32 1.50690 -0.00001 0.00000 -0.01313 -0.01311 1.49379 D33 -2.76602 -0.00003 0.00000 -0.01446 -0.01444 -2.78046 D34 2.98688 -0.00002 0.00000 -0.01060 -0.01062 2.97626 D35 -1.22748 -0.00002 0.00000 -0.01232 -0.01233 -1.23981 D36 0.78278 -0.00003 0.00000 -0.01366 -0.01366 0.76912 D37 1.17917 -0.00001 0.00000 -0.01019 -0.01024 1.16893 D38 -3.03520 -0.00001 0.00000 -0.01191 -0.01194 -3.04714 D39 -1.02493 -0.00002 0.00000 -0.01325 -0.01327 -1.03821 D40 1.02889 -0.00005 0.00000 -0.02270 -0.02272 1.00617 D41 2.96720 -0.00003 0.00000 -0.02062 -0.02062 2.94658 D42 -1.22126 -0.00005 0.00000 -0.02192 -0.02194 -1.24319 D43 -3.13968 -0.00004 0.00000 -0.02174 -0.02174 3.12176 D44 -1.20136 -0.00001 0.00000 -0.01966 -0.01965 -1.22101 D45 0.89336 -0.00003 0.00000 -0.02096 -0.02096 0.87240 D46 -1.08075 -0.00003 0.00000 -0.02098 -0.02098 -1.10173 D47 0.85757 -0.00001 0.00000 -0.01890 -0.01888 0.83868 D48 2.95229 -0.00003 0.00000 -0.02020 -0.02020 2.93209 D49 -0.00506 0.00001 0.00000 0.00619 0.00619 0.00113 D50 2.88983 0.00000 0.00000 0.00666 0.00665 2.89648 D51 -2.89736 0.00000 0.00000 0.00149 0.00151 -2.89585 D52 -0.00247 0.00000 0.00000 0.00196 0.00196 -0.00051 D53 -0.01572 0.00001 0.00000 0.01738 0.01738 0.00166 D54 -2.05851 0.00001 0.00000 0.01941 0.01940 -2.03910 D55 2.18690 0.00001 0.00000 0.01941 0.01940 2.20630 D56 -2.21717 0.00002 0.00000 0.01515 0.01517 -2.20201 D57 2.02322 0.00003 0.00000 0.01718 0.01719 2.04041 D58 -0.01455 0.00002 0.00000 0.01718 0.01719 0.00263 D59 2.02641 0.00001 0.00000 0.01690 0.01691 2.04332 D60 -0.01638 0.00001 0.00000 0.01893 0.01893 0.00255 D61 -2.05416 0.00001 0.00000 0.01894 0.01893 -2.03523 D62 1.87080 -0.00001 0.00000 -0.01247 -0.01257 1.85823 D63 -0.06407 -0.00003 0.00000 -0.00833 -0.00831 -0.07238 D64 -2.77080 -0.00002 0.00000 -0.01069 -0.01070 -2.78149 D65 -1.25092 0.00001 0.00000 -0.01209 -0.01217 -1.26309 D66 3.09740 -0.00001 0.00000 -0.00794 -0.00791 3.08949 D67 0.39067 0.00000 0.00000 -0.01031 -0.01029 0.38038 D68 0.11442 0.00003 0.00000 0.00514 0.00510 0.11952 D69 -3.04487 0.00001 0.00000 0.00477 0.00473 -3.04014 D70 -0.02136 0.00004 0.00000 0.02474 0.02474 0.00338 D71 -1.81168 0.00008 0.00000 0.01789 0.01788 -1.79380 D72 1.80176 0.00007 0.00000 0.01927 0.01924 1.82100 D73 1.78311 -0.00003 0.00000 0.01493 0.01494 1.79805 D74 -0.00721 0.00002 0.00000 0.00808 0.00808 0.00087 D75 -2.67695 0.00001 0.00000 0.00946 0.00944 -2.66751 D76 -1.83174 -0.00003 0.00000 0.01748 0.01752 -1.81423 D77 2.66113 0.00002 0.00000 0.01064 0.01065 2.67178 D78 -0.00862 0.00001 0.00000 0.01202 0.01202 0.00340 D79 -1.85174 -0.00002 0.00000 -0.00950 -0.00941 -1.86114 D80 1.26962 -0.00004 0.00000 -0.00952 -0.00944 1.26018 D81 0.07596 0.00000 0.00000 -0.00501 -0.00502 0.07094 D82 -3.08588 -0.00001 0.00000 -0.00502 -0.00505 -3.09092 D83 2.78355 0.00001 0.00000 -0.00568 -0.00568 2.77787 D84 -0.37828 0.00000 0.00000 -0.00570 -0.00571 -0.38399 D85 -0.11865 -0.00002 0.00000 -0.00038 -0.00036 -0.11901 D86 3.04096 -0.00001 0.00000 -0.00036 -0.00032 3.04065 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.068193 0.001800 NO RMS Displacement 0.016361 0.001200 NO Predicted change in Energy=-9.151037D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042015 1.365591 0.006633 2 6 0 -1.037432 -1.361102 0.001937 3 6 0 -1.956153 -0.696979 -0.767158 4 6 0 -1.959020 0.700849 -0.764278 5 1 0 -0.912780 2.425971 -0.104417 6 1 0 -0.905376 -2.420786 -0.112486 7 1 0 -2.504227 -1.222913 -1.525230 8 1 0 -2.508903 1.227555 -1.520503 9 6 0 -0.620428 0.780290 1.343257 10 1 0 0.328270 1.179670 1.666659 11 1 0 -1.354932 1.123188 2.064110 12 6 0 -0.619089 -0.778628 1.340942 13 1 0 -1.354953 -1.124326 2.059011 14 1 0 0.329518 -1.177525 1.665680 15 6 0 1.771091 1.154980 -0.283311 16 6 0 0.729342 0.692768 -1.229493 17 6 0 0.733116 -0.679345 -1.228409 18 6 0 1.776793 -1.133877 -0.280380 19 8 0 2.296366 0.012666 0.321994 20 1 0 0.424412 1.325415 -2.027824 21 1 0 0.434360 -1.314811 -2.026831 22 8 0 2.145187 2.251131 -0.005087 23 8 0 2.156069 -2.227374 0.001102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.726701 0.000000 3 C 2.385078 1.369896 0.000000 4 C 1.370067 2.384964 1.397834 0.000000 5 H 1.073983 3.790616 3.358671 2.122753 0.000000 6 H 3.790714 1.073993 2.122318 3.358512 4.846769 7 H 3.344401 2.121985 1.073156 2.139429 4.226792 8 H 2.122017 3.344278 2.139367 1.073157 2.447265 9 C 1.518841 2.560975 2.901782 2.497968 2.211221 10 H 2.160540 3.330460 3.829342 3.372005 2.496032 11 H 2.095206 3.244235 3.419146 2.922854 2.568122 12 C 2.560649 1.518954 2.497698 2.901072 3.527715 13 H 3.241894 2.094860 2.920839 3.415718 4.180975 14 H 3.331813 2.161086 3.372523 3.830194 4.202586 15 C 2.835841 3.781513 4.190013 3.788310 2.974993 16 C 2.262390 2.975953 3.058927 2.728329 2.639386 17 C 2.976270 2.261279 2.728595 3.060710 3.689894 18 C 3.778279 2.837463 3.789817 4.190068 4.465118 19 O 3.615889 3.619929 4.446770 4.445435 4.037882 20 H 2.508195 3.670734 3.368448 2.769003 2.588205 21 H 3.674128 2.506833 2.771830 3.374195 4.416324 22 O 3.307957 4.814285 5.108140 4.452444 3.064571 23 O 4.810112 3.308909 4.454515 5.108254 5.575176 6 7 8 9 10 6 H 0.000000 7 H 2.446849 0.000000 8 H 4.226606 2.450477 0.000000 9 C 3.528068 3.973630 3.459408 0.000000 10 H 4.201252 4.897305 4.267299 1.078944 0.000000 11 H 4.183231 4.439418 3.767226 1.084760 1.730412 12 C 2.211581 3.459201 3.972913 1.558920 2.199662 13 H 2.568720 3.765280 4.435749 2.163190 2.880204 14 H 2.496504 4.267795 4.898244 2.199862 2.357196 15 C 4.469760 5.047284 4.455811 2.916416 2.425845 16 C 3.689746 3.770048 3.294983 2.906645 2.964056 17 C 2.638666 3.296052 3.772568 3.252089 3.464283 18 C 2.979656 4.459227 5.047915 3.470864 3.352861 19 O 4.044949 5.290046 5.287850 3.184323 2.653945 20 H 4.412581 3.914524 2.978470 3.571140 3.698606 21 H 2.585109 2.982506 3.922090 4.106034 4.458201 22 O 5.580705 5.999738 5.000474 3.410283 2.691459 23 O 3.069651 5.005696 6.001148 4.307709 4.209855 11 12 13 14 15 11 H 0.000000 12 C 2.163641 0.000000 13 H 2.247520 1.084724 0.000000 14 H 2.879132 1.079086 1.730601 0.000000 15 C 3.909401 3.477068 4.522595 3.364117 0.000000 16 C 3.921388 3.254291 4.296555 3.469853 1.481263 17 C 4.295318 2.905147 3.919843 2.964258 2.309838 18 C 4.516489 2.914641 3.909050 2.425625 2.288866 19 O 4.195260 3.188147 4.200251 2.662807 1.395417 20 H 4.466642 4.106638 5.086216 4.462699 2.210411 21 H 5.087357 3.569193 4.464530 3.696549 3.305538 22 O 4.219557 4.316533 5.282536 4.224192 1.191177 23 O 5.273462 3.405222 4.216513 2.685013 3.416053 16 17 18 19 20 16 C 0.000000 17 C 1.372118 0.000000 18 C 2.309675 1.481425 0.000000 19 O 2.307643 2.307895 1.395482 0.000000 20 H 1.063277 2.180235 3.306147 3.278592 0.000000 21 H 2.180169 1.063273 2.210194 3.278146 2.640245 22 O 2.435627 3.475363 3.416105 2.267280 2.812380 23 O 3.475219 2.435752 1.191142 2.267253 4.442689 21 22 23 21 H 0.000000 22 O 4.441882 0.000000 23 O 2.812395 4.478522 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 1.369579 -1.364969 0.111560 2 6 0 1.376393 1.361709 0.102750 3 6 0 2.299391 0.692602 -0.656845 4 6 0 2.296411 -0.705220 -0.651851 5 1 0 1.236959 -2.424973 0.000907 6 1 0 1.249811 2.421755 -0.014469 7 1 0 2.856616 1.215095 -1.410613 8 1 0 2.851044 -1.235362 -1.402183 9 6 0 0.938128 -0.775877 1.443363 10 1 0 -0.015165 -1.170821 1.758595 11 1 0 1.664522 -1.120716 2.171472 12 6 0 0.943302 0.783028 1.438707 13 1 0 1.673948 1.126769 2.163017 14 1 0 -0.006589 1.186355 1.754084 15 6 0 -1.439834 -1.143130 -0.204637 16 6 0 -0.387491 -0.686695 -1.141858 17 6 0 -0.385561 0.685421 -1.142858 18 6 0 -1.436031 1.145732 -0.205176 19 8 0 -1.965906 0.002280 0.394090 20 1 0 -0.077851 -1.321824 -1.936396 21 1 0 -0.076814 1.318419 -1.939438 22 8 0 -1.821040 -2.237291 0.071761 23 8 0 -1.813330 2.241224 0.071161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022218 0.9009764 0.6865666 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 824.2964350544 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.006985 0.000069 0.007808 Ang= 1.20 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) = -605.603588963 A.U. after 12 cycles NFock= 12 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 -0.000250560 -0.000250168 -0.000067005 2 6 -0.000066532 0.000192655 0.000022478 3 6 -0.000087180 -0.000101665 0.000218315 4 6 0.000157076 0.000190496 0.000126517 5 1 -0.000037590 -0.000010302 -0.000033171 6 1 0.000019662 0.000022946 0.000012422 7 1 0.000094576 0.000006578 -0.000056315 8 1 0.000074467 0.000003362 -0.000044733 9 6 -0.000000314 0.000045676 -0.000012691 10 1 0.000077968 -0.000084541 -0.000041028 11 1 -0.000046951 -0.000047177 0.000012603 12 6 -0.000118951 -0.000072545 0.000122929 13 1 -0.000032361 -0.000005687 0.000069846 14 1 -0.000023185 0.000077401 -0.000122314 15 6 -0.000192357 0.000069703 0.000044003 16 6 0.000121196 0.000694795 -0.000211383 17 6 0.000217764 -0.000677676 -0.000305904 18 6 -0.000162513 0.000038791 0.000039253 19 8 0.000328012 -0.000038847 0.000106378 20 1 -0.000056929 0.000001396 -0.000004354 21 1 -0.000159204 -0.000016130 0.000002700 22 8 0.000065324 -0.000093593 0.000064822 23 8 0.000078582 0.000054532 0.000056631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694795 RMS 0.000162234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000509802 RMS 0.000071985 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 15 17 18 19 21 22 25 26 27 31 32 33 36 38 40 41 42 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06561 0.00108 0.00381 0.00871 0.01103 Eigenvalues --- 0.01692 0.01767 0.01792 0.02055 0.02382 Eigenvalues --- 0.02699 0.03114 0.03157 0.03477 0.04269 Eigenvalues --- 0.04747 0.05188 0.05272 0.05492 0.06013 Eigenvalues --- 0.06371 0.06984 0.07316 0.07502 0.08023 Eigenvalues --- 0.08698 0.08848 0.09904 0.10162 0.10399 Eigenvalues --- 0.11539 0.12811 0.13135 0.14520 0.15451 Eigenvalues --- 0.16114 0.20431 0.23054 0.23964 0.24931 Eigenvalues --- 0.25923 0.27413 0.28381 0.29445 0.30699 Eigenvalues --- 0.33485 0.35672 0.35825 0.35843 0.35886 Eigenvalues --- 0.35894 0.35998 0.36046 0.36188 0.37048 Eigenvalues --- 0.37074 0.42355 0.45136 0.49187 0.57884 Eigenvalues --- 0.59124 1.10360 1.112021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R8 D75 R9 R1 1 0.54895 0.53999 -0.16525 0.16187 -0.15903 D77 D67 D84 R20 D3 1 0.14838 -0.14001 0.13843 -0.13746 0.12624 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02429 -0.15903 0.00021 -0.06561 2 R2 0.00082 -0.00062 -0.00002 0.00108 3 R3 0.00254 0.01218 0.00003 0.00381 4 R4 -0.43625 0.54895 -0.00004 0.00871 5 R5 0.02430 -0.12178 0.00004 0.01103 6 R6 0.00082 0.00077 0.00003 0.01692 7 R7 0.00237 0.00073 -0.00003 0.01767 8 R8 -0.43878 0.53999 0.00002 0.01792 9 R9 -0.21577 0.16187 0.00012 0.02055 10 R10 -0.00027 0.00079 -0.00003 0.02382 11 R11 -0.00027 0.00223 0.00011 0.02699 12 R12 0.00061 -0.00222 -0.00007 0.03114 13 R13 -0.00047 0.00057 -0.00004 0.03157 14 R14 -0.24381 -0.00995 0.00004 0.03477 15 R15 -0.00047 0.00106 0.00007 0.04269 16 R16 0.00059 -0.00276 -0.00003 0.04747 17 R17 0.00171 0.00917 0.00007 0.05188 18 R18 0.06329 -0.00111 -0.00012 0.05272 19 R19 -0.00025 -0.01001 -0.00001 0.05492 20 R20 0.01132 -0.13746 0.00002 0.06013 21 R21 0.00249 -0.00433 0.00006 0.06371 22 R22 0.00182 0.01206 0.00001 0.06984 23 R23 0.00249 -0.00367 0.00007 0.07316 24 R24 0.06337 -0.00730 0.00000 0.07502 25 R25 -0.00025 -0.00985 0.00005 0.08023 26 A1 0.05441 0.00575 0.00002 0.08698 27 A2 -0.13868 0.03617 -0.00002 0.08848 28 A3 0.00032 -0.04129 0.00020 0.09904 29 A4 0.05219 0.00626 0.00004 0.10162 30 A5 0.04778 -0.02348 0.00002 0.10399 31 A6 0.02888 -0.05236 0.00011 0.11539 32 A7 0.05418 0.00908 0.00005 0.12811 33 A8 -0.13846 0.02790 -0.00004 0.13135 34 A9 0.00149 -0.04268 0.00004 0.14520 35 A10 0.05218 0.00578 0.00001 0.15451 36 A11 0.04538 -0.02109 -0.00002 0.16114 37 A12 0.02991 -0.03970 -0.00007 0.20431 38 A13 0.04616 0.00884 0.00000 0.23054 39 A14 -0.00729 0.00954 -0.00024 0.23964 40 A15 -0.03808 -0.01955 0.00005 0.24931 41 A16 0.04618 0.01440 0.00001 0.25923 42 A17 -0.00734 0.00687 -0.00037 0.27413 43 A18 -0.03803 -0.01878 0.00033 0.28381 44 A19 -0.00314 0.00987 -0.00005 0.29445 45 A20 0.00082 -0.01061 0.00028 0.30699 46 A21 0.04893 0.01947 0.00003 0.33485 47 A22 0.00090 -0.00581 -0.00011 0.35672 48 A23 -0.04207 -0.00474 0.00004 0.35825 49 A24 -0.00599 -0.01082 0.00005 0.35843 50 A25 0.04873 0.01194 0.00003 0.35886 51 A26 0.00091 -0.00673 0.00006 0.35894 52 A27 -0.00308 0.00362 -0.00001 0.35998 53 A28 -0.00586 -0.00512 -0.00007 0.36046 54 A29 -0.04207 0.00296 -0.00002 0.36188 55 A30 0.00085 -0.00888 0.00001 0.37048 56 A31 -0.06333 0.00698 -0.00001 0.37074 57 A32 0.00636 0.01557 -0.00035 0.42355 58 A33 0.05524 -0.02196 -0.00010 0.45136 59 A34 0.02998 -0.04017 0.00001 0.49187 60 A35 0.03411 -0.01742 0.00018 0.57884 61 A36 0.03129 -0.08901 0.00025 0.59124 62 A37 0.02939 0.01501 0.00003 1.10360 63 A38 -0.12629 0.02073 -0.00003 1.11202 64 A39 0.04457 0.03518 0.000001000.00000 65 A40 0.03150 -0.00962 0.000001000.00000 66 A41 0.03088 -0.03610 0.000001000.00000 67 A42 0.03278 -0.08855 0.000001000.00000 68 A43 0.02905 0.01229 0.000001000.00000 69 A44 0.04444 0.03164 0.000001000.00000 70 A45 -0.12594 0.02182 0.000001000.00000 71 A46 -0.06315 0.00834 0.000001000.00000 72 A47 0.00626 0.01078 0.000001000.00000 73 A48 0.05515 -0.01876 0.000001000.00000 74 A49 0.04249 -0.03402 0.000001000.00000 75 D1 0.01227 -0.00386 0.000001000.00000 76 D2 0.01390 -0.01250 0.000001000.00000 77 D3 -0.06110 0.12624 0.000001000.00000 78 D4 -0.05948 0.11760 0.000001000.00000 79 D5 -0.05467 0.04763 0.000001000.00000 80 D6 -0.05304 0.03899 0.000001000.00000 81 D7 0.03301 -0.09709 0.000001000.00000 82 D8 0.03298 -0.10507 0.000001000.00000 83 D9 0.05319 -0.11416 0.000001000.00000 84 D10 -0.03446 0.02732 0.000001000.00000 85 D11 -0.03450 0.01934 0.000001000.00000 86 D12 -0.01429 0.01025 0.000001000.00000 87 D13 0.04999 -0.02601 0.000001000.00000 88 D14 0.04995 -0.03399 0.000001000.00000 89 D15 0.07016 -0.04308 0.000001000.00000 90 D16 0.00918 -0.00444 0.000001000.00000 91 D17 0.06025 -0.00766 0.000001000.00000 92 D18 0.13024 -0.01071 0.000001000.00000 93 D19 -0.05489 0.00250 0.000001000.00000 94 D20 -0.00381 -0.00073 0.000001000.00000 95 D21 0.06618 -0.00377 0.000001000.00000 96 D22 -0.12803 0.01455 0.000001000.00000 97 D23 -0.07695 0.01132 0.000001000.00000 98 D24 -0.00696 0.00828 0.000001000.00000 99 D25 -0.01209 0.01865 0.000001000.00000 100 D26 -0.01381 0.01050 0.000001000.00000 101 D27 0.06103 -0.09646 0.000001000.00000 102 D28 0.05931 -0.10461 0.000001000.00000 103 D29 0.05280 -0.03020 0.000001000.00000 104 D30 0.05108 -0.03835 0.000001000.00000 105 D31 -0.05295 0.09162 0.000001000.00000 106 D32 -0.03269 0.08774 0.000001000.00000 107 D33 -0.03271 0.07521 0.000001000.00000 108 D34 0.01439 -0.01946 0.000001000.00000 109 D35 0.03465 -0.02334 0.000001000.00000 110 D36 0.03463 -0.03587 0.000001000.00000 111 D37 -0.06787 0.02448 0.000001000.00000 112 D38 -0.04761 0.02060 0.000001000.00000 113 D39 -0.04763 0.00806 0.000001000.00000 114 D40 -0.05939 0.00979 0.000001000.00000 115 D41 -0.00880 0.00696 0.000001000.00000 116 D42 -0.12920 0.01447 0.000001000.00000 117 D43 0.00436 0.00630 0.000001000.00000 118 D44 0.05496 0.00347 0.000001000.00000 119 D45 -0.06545 0.01098 0.000001000.00000 120 D46 0.07714 -0.00257 0.000001000.00000 121 D47 0.12773 -0.00539 0.000001000.00000 122 D48 0.00733 0.00212 0.000001000.00000 123 D49 0.00002 -0.01443 0.000001000.00000 124 D50 0.00271 -0.00219 0.000001000.00000 125 D51 -0.00257 -0.01047 0.000001000.00000 126 D52 0.00013 0.00177 0.000001000.00000 127 D53 -0.00015 0.01282 0.000001000.00000 128 D54 -0.02612 0.01737 0.000001000.00000 129 D55 0.00065 0.02965 0.000001000.00000 130 D56 -0.00101 -0.01220 0.000001000.00000 131 D57 -0.02698 -0.00764 0.000001000.00000 132 D58 -0.00022 0.00464 0.000001000.00000 133 D59 0.02580 0.00428 0.000001000.00000 134 D60 -0.00016 0.00884 0.000001000.00000 135 D61 0.02660 0.02111 0.000001000.00000 136 D62 -0.05443 0.01755 0.000001000.00000 137 D63 -0.10992 0.04837 0.000001000.00000 138 D64 -0.01981 -0.10598 0.000001000.00000 139 D65 0.04498 -0.01648 0.000001000.00000 140 D66 -0.01051 0.01434 0.000001000.00000 141 D67 0.07960 -0.14001 0.000001000.00000 142 D68 0.18606 -0.06846 0.000001000.00000 143 D69 0.09693 -0.03764 0.000001000.00000 144 D70 -0.00010 -0.00781 0.000001000.00000 145 D71 -0.05915 0.03179 0.000001000.00000 146 D72 0.09338 -0.11900 0.000001000.00000 147 D73 0.05904 -0.05406 0.000001000.00000 148 D74 -0.00001 -0.01446 0.000001000.00000 149 D75 0.15252 -0.16525 0.000001000.00000 150 D76 -0.09380 0.10878 0.000001000.00000 151 D77 -0.15285 0.14838 0.000001000.00000 152 D78 -0.00032 -0.00241 0.000001000.00000 153 D79 0.05694 -0.00284 0.000001000.00000 154 D80 -0.04250 0.01804 0.000001000.00000 155 D81 0.11001 -0.02431 0.000001000.00000 156 D82 0.01057 -0.00344 0.000001000.00000 157 D83 0.02035 0.11756 0.000001000.00000 158 D84 -0.07909 0.13843 0.000001000.00000 159 D85 -0.18612 0.05978 0.000001000.00000 160 D86 -0.09697 0.04079 0.000001000.00000 RFO step: Lambda0=6.844358735D-07 Lambda=-5.50205199D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00226220 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58905 -0.00027 0.00000 -0.00018 -0.00018 2.58887 R2 2.02953 -0.00001 0.00000 0.00000 0.00000 2.02953 R3 2.87019 0.00001 0.00000 -0.00006 -0.00006 2.87013 R4 4.27530 0.00010 0.00000 -0.00308 -0.00308 4.27222 R5 2.58873 -0.00011 0.00000 0.00031 0.00031 2.58904 R6 2.02955 -0.00002 0.00000 -0.00003 -0.00003 2.02952 R7 2.87041 -0.00007 0.00000 -0.00030 -0.00030 2.87011 R8 4.27320 0.00014 0.00000 -0.00227 -0.00227 4.27093 R9 2.64152 0.00006 0.00000 -0.00048 -0.00048 2.64105 R10 2.02797 -0.00001 0.00000 -0.00002 -0.00002 2.02795 R11 2.02797 0.00000 0.00000 -0.00002 -0.00002 2.02796 R12 2.03891 0.00002 0.00000 0.00010 0.00010 2.03901 R13 2.04990 0.00003 0.00000 0.00004 0.00004 2.04994 R14 2.94593 -0.00009 0.00000 -0.00021 -0.00021 2.94572 R15 2.04983 0.00007 0.00000 0.00014 0.00014 2.04997 R16 2.03918 -0.00009 0.00000 -0.00022 -0.00022 2.03895 R17 2.79918 0.00012 0.00000 0.00037 0.00037 2.79955 R18 2.63696 0.00012 0.00000 0.00016 0.00016 2.63712 R19 2.25100 -0.00005 0.00000 -0.00002 -0.00002 2.25098 R20 2.59293 0.00051 0.00000 0.00220 0.00220 2.59512 R21 2.00930 0.00002 0.00000 0.00007 0.00007 2.00937 R22 2.79949 0.00011 0.00000 0.00014 0.00014 2.79962 R23 2.00930 0.00005 0.00000 0.00009 0.00009 2.00939 R24 2.63708 0.00008 0.00000 0.00007 0.00007 2.63714 R25 2.25093 -0.00001 0.00000 0.00003 0.00003 2.25096 A1 2.09602 -0.00001 0.00000 -0.00064 -0.00064 2.09538 A2 2.08746 -0.00001 0.00000 0.00015 0.00015 2.08761 A3 1.64317 0.00000 0.00000 0.00085 0.00085 1.64402 A4 2.02425 0.00002 0.00000 0.00002 0.00002 2.02427 A5 1.71420 -0.00008 0.00000 -0.00027 -0.00026 1.71394 A6 1.72025 0.00009 0.00000 0.00054 0.00054 1.72079 A7 2.09554 0.00003 0.00000 -0.00007 -0.00007 2.09547 A8 2.08715 -0.00001 0.00000 0.00015 0.00015 2.08730 A9 1.64434 -0.00004 0.00000 -0.00022 -0.00022 1.64412 A10 2.02463 -0.00002 0.00000 -0.00045 -0.00045 2.02418 A11 1.71452 -0.00007 0.00000 -0.00066 -0.00066 1.71387 A12 1.71972 0.00013 0.00000 0.00179 0.00179 1.72151 A13 2.07718 0.00001 0.00000 -0.00048 -0.00049 2.07669 A14 2.09614 -0.00003 0.00000 -0.00030 -0.00030 2.09584 A15 2.08344 0.00001 0.00000 0.00011 0.00011 2.08355 A16 2.07713 0.00000 0.00000 -0.00033 -0.00033 2.07680 A17 2.09593 -0.00003 0.00000 -0.00014 -0.00014 2.09579 A18 2.08334 0.00003 0.00000 0.00023 0.00023 2.08357 A19 1.94464 0.00000 0.00000 -0.00030 -0.00031 1.94434 A20 1.84943 0.00002 0.00000 0.00048 0.00048 1.84991 A21 1.96524 0.00004 0.00000 -0.00022 -0.00022 1.96502 A22 1.85374 0.00005 0.00000 0.00082 0.00082 1.85456 A23 1.94964 -0.00004 0.00000 -0.00052 -0.00052 1.94913 A24 1.89407 -0.00006 0.00000 -0.00013 -0.00013 1.89394 A25 1.96551 -0.00003 0.00000 -0.00050 -0.00050 1.96501 A26 1.84888 0.00005 0.00000 0.00087 0.00087 1.84975 A27 1.94512 -0.00003 0.00000 -0.00073 -0.00073 1.94439 A28 1.89350 -0.00001 0.00000 0.00064 0.00064 1.89414 A29 1.94977 0.00000 0.00000 -0.00073 -0.00073 1.94904 A30 1.85390 0.00002 0.00000 0.00067 0.00067 1.85457 A31 1.86124 0.00009 0.00000 0.00057 0.00057 1.86181 A32 2.28791 0.00009 0.00000 0.00026 0.00026 2.28817 A33 2.13385 -0.00018 0.00000 -0.00083 -0.00083 2.13302 A34 1.67985 0.00009 0.00000 0.00170 0.00170 1.68155 A35 1.87456 -0.00009 0.00000 -0.00019 -0.00019 1.87437 A36 1.57954 -0.00001 0.00000 -0.00066 -0.00066 1.57888 A37 1.88557 -0.00008 0.00000 -0.00055 -0.00055 1.88501 A38 2.08935 0.00005 0.00000 0.00052 0.00052 2.08988 A39 2.20978 0.00004 0.00000 -0.00023 -0.00023 2.20955 A40 1.87525 -0.00008 0.00000 -0.00050 -0.00050 1.87474 A41 1.68195 0.00007 0.00000 -0.00062 -0.00062 1.68134 A42 1.57917 -0.00001 0.00000 0.00029 0.00029 1.57946 A43 1.88521 -0.00009 0.00000 -0.00025 -0.00025 1.88496 A44 2.20966 0.00004 0.00000 -0.00023 -0.00023 2.20943 A45 2.08877 0.00007 0.00000 0.00089 0.00089 2.08966 A46 1.86132 0.00011 0.00000 0.00048 0.00047 1.86180 A47 2.28792 0.00007 0.00000 0.00023 0.00024 2.28816 A48 2.13376 -0.00018 0.00000 -0.00071 -0.00071 2.13306 A49 1.92323 -0.00002 0.00000 0.00002 0.00002 1.92325 D1 2.95630 0.00003 0.00000 0.00083 0.00082 2.95713 D2 0.06277 0.00002 0.00000 0.00191 0.00191 0.06469 D3 -0.60898 0.00003 0.00000 -0.00042 -0.00042 -0.60940 D4 2.78067 0.00002 0.00000 0.00067 0.00067 2.78135 D5 1.17635 0.00013 0.00000 0.00075 0.00075 1.17710 D6 -1.71718 0.00012 0.00000 0.00184 0.00184 -1.71534 D7 2.77754 -0.00004 0.00000 0.00035 0.00035 2.77789 D8 -1.49683 0.00003 0.00000 0.00144 0.00144 -1.49539 D9 0.57119 -0.00001 0.00000 0.00146 0.00146 0.57265 D10 -0.77088 -0.00004 0.00000 -0.00100 -0.00100 -0.77189 D11 1.23793 0.00002 0.00000 0.00009 0.00009 1.23802 D12 -2.97724 -0.00002 0.00000 0.00011 0.00011 -2.97713 D13 1.03626 -0.00008 0.00000 -0.00101 -0.00101 1.03525 D14 3.04508 -0.00002 0.00000 0.00008 0.00008 3.04516 D15 -1.17009 -0.00006 0.00000 0.00010 0.00010 -1.16999 D16 -2.95187 0.00004 0.00000 0.00276 0.00276 -2.94912 D17 -1.01205 -0.00003 0.00000 0.00276 0.00276 -1.00928 D18 1.23742 -0.00002 0.00000 0.00219 0.00219 1.23961 D19 1.21553 0.00007 0.00000 0.00327 0.00327 1.21881 D20 -3.12782 -0.00001 0.00000 0.00328 0.00328 -3.12455 D21 -0.87836 0.00001 0.00000 0.00271 0.00271 -0.87565 D22 -0.84382 0.00005 0.00000 0.00319 0.00319 -0.84063 D23 1.09601 -0.00003 0.00000 0.00319 0.00319 1.09920 D24 -2.93771 -0.00001 0.00000 0.00262 0.00262 -2.93509 D25 -2.95823 0.00001 0.00000 0.00097 0.00097 -2.95726 D26 -0.06307 -0.00002 0.00000 -0.00210 -0.00210 -0.06516 D27 0.60806 0.00004 0.00000 0.00205 0.00205 0.61011 D28 -2.77996 0.00000 0.00000 -0.00102 -0.00102 -2.78098 D29 -1.17729 -0.00009 0.00000 0.00006 0.00006 -1.17724 D30 1.71787 -0.00013 0.00000 -0.00301 -0.00301 1.71486 D31 -0.57333 -0.00002 0.00000 -0.00092 -0.00092 -0.57425 D32 1.49379 -0.00001 0.00000 0.00013 0.00013 1.49392 D33 -2.78046 0.00003 0.00000 0.00106 0.00106 -2.77941 D34 2.97626 -0.00001 0.00000 0.00004 0.00003 2.97629 D35 -1.23981 0.00000 0.00000 0.00109 0.00109 -1.23872 D36 0.76912 0.00004 0.00000 0.00201 0.00201 0.77113 D37 1.16893 0.00001 0.00000 -0.00006 -0.00006 1.16887 D38 -3.04714 0.00002 0.00000 0.00099 0.00099 -3.04615 D39 -1.03821 0.00006 0.00000 0.00192 0.00192 -1.03629 D40 1.00617 0.00002 0.00000 0.00359 0.00359 1.00976 D41 2.94658 -0.00006 0.00000 0.00296 0.00296 2.94955 D42 -1.24319 0.00001 0.00000 0.00385 0.00385 -1.23934 D43 3.12176 0.00003 0.00000 0.00336 0.00336 3.12512 D44 -1.22101 -0.00005 0.00000 0.00273 0.00273 -1.21828 D45 0.87240 0.00002 0.00000 0.00362 0.00362 0.87602 D46 -1.10173 0.00002 0.00000 0.00317 0.00317 -1.09856 D47 0.83868 -0.00007 0.00000 0.00254 0.00254 0.84122 D48 2.93209 0.00001 0.00000 0.00343 0.00343 2.93552 D49 0.00113 -0.00002 0.00000 -0.00127 -0.00127 -0.00014 D50 2.89648 -0.00002 0.00000 -0.00241 -0.00241 2.89407 D51 -2.89585 0.00002 0.00000 0.00183 0.00183 -2.89402 D52 -0.00051 0.00002 0.00000 0.00070 0.00070 0.00019 D53 0.00166 0.00003 0.00000 -0.00069 -0.00069 0.00097 D54 -2.03910 -0.00001 0.00000 -0.00188 -0.00188 -2.04098 D55 2.20630 -0.00003 0.00000 -0.00267 -0.00267 2.20363 D56 -2.20201 0.00003 0.00000 0.00031 0.00031 -2.20170 D57 2.04041 -0.00001 0.00000 -0.00088 -0.00088 2.03953 D58 0.00263 -0.00003 0.00000 -0.00167 -0.00167 0.00096 D59 2.04332 0.00003 0.00000 -0.00032 -0.00032 2.04300 D60 0.00255 -0.00001 0.00000 -0.00150 -0.00150 0.00105 D61 -2.03523 -0.00003 0.00000 -0.00229 -0.00229 -2.03752 D62 1.85823 -0.00002 0.00000 0.00233 0.00233 1.86056 D63 -0.07238 0.00006 0.00000 0.00201 0.00201 -0.07037 D64 -2.78149 0.00002 0.00000 0.00263 0.00263 -2.77886 D65 -1.26309 -0.00006 0.00000 0.00217 0.00217 -1.26092 D66 3.08949 0.00002 0.00000 0.00185 0.00185 3.09134 D67 0.38038 -0.00001 0.00000 0.00247 0.00247 0.38285 D68 0.11952 -0.00008 0.00000 -0.00221 -0.00221 0.11731 D69 -3.04014 -0.00005 0.00000 -0.00206 -0.00206 -3.04220 D70 0.00338 -0.00003 0.00000 -0.00364 -0.00364 -0.00027 D71 -1.79380 -0.00004 0.00000 -0.00265 -0.00265 -1.79645 D72 1.82100 -0.00009 0.00000 -0.00380 -0.00380 1.81720 D73 1.79805 0.00000 0.00000 -0.00203 -0.00203 1.79602 D74 0.00087 -0.00001 0.00000 -0.00103 -0.00103 -0.00016 D75 -2.66751 -0.00006 0.00000 -0.00218 -0.00218 -2.66969 D76 -1.81423 0.00004 0.00000 -0.00247 -0.00247 -1.81670 D77 2.67178 0.00003 0.00000 -0.00148 -0.00148 2.67030 D78 0.00340 -0.00002 0.00000 -0.00263 -0.00263 0.00077 D79 -1.86114 0.00004 0.00000 0.00054 0.00054 -1.86060 D80 1.26018 0.00006 0.00000 0.00076 0.00076 1.26094 D81 0.07094 -0.00004 0.00000 -0.00030 -0.00030 0.07064 D82 -3.09092 -0.00002 0.00000 -0.00009 -0.00009 -3.09101 D83 2.77787 0.00000 0.00000 0.00043 0.00043 2.77830 D84 -0.38399 0.00003 0.00000 0.00064 0.00064 -0.38334 D85 -0.11901 0.00008 0.00000 0.00160 0.00160 -0.11741 D86 3.04065 0.00005 0.00000 0.00140 0.00140 3.04205 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.011050 0.001800 NO RMS Displacement 0.002262 0.001200 NO Predicted change in Energy=-2.409083D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042536 1.365276 0.005503 2 6 0 -1.036001 -1.360220 0.003134 3 6 0 -1.955931 -0.697769 -0.766253 4 6 0 -1.959168 0.699810 -0.765055 5 1 0 -0.914284 2.425675 -0.106497 6 1 0 -0.902792 -2.419829 -0.110476 7 1 0 -2.502144 -1.224849 -1.524858 8 1 0 -2.507959 1.225672 -1.522646 9 6 0 -0.621749 0.781760 1.343121 10 1 0 0.326739 1.181896 1.666376 11 1 0 -1.357170 1.124300 2.063238 12 6 0 -0.618754 -0.777047 1.341996 13 1 0 -1.353567 -1.123659 2.060810 14 1 0 0.330961 -1.173907 1.665593 15 6 0 1.771540 1.153230 -0.281049 16 6 0 0.729045 0.694067 -1.228198 17 6 0 0.731800 -0.679211 -1.229369 18 6 0 1.776327 -1.135744 -0.283126 19 8 0 2.297915 0.009300 0.320436 20 1 0 0.424815 1.328078 -2.025764 21 1 0 0.430696 -1.312980 -2.028323 22 8 0 2.145991 2.248333 0.000760 23 8 0 2.155440 -2.229774 -0.003438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725504 0.000000 3 C 2.384544 1.370062 0.000000 4 C 1.369970 2.384549 1.397583 0.000000 5 H 1.073982 3.789437 3.358006 2.122284 0.000000 6 H 3.789459 1.073976 2.122413 3.358058 4.845519 7 H 3.343830 2.121947 1.073146 2.139260 4.226034 8 H 2.121836 3.343875 2.139273 1.073148 2.446483 9 C 1.518808 2.560322 2.901467 2.497962 2.211204 10 H 2.160334 3.329533 3.829022 3.371888 2.496037 11 H 2.095552 3.243458 3.418256 2.922642 2.568554 12 C 2.560342 1.518795 2.497808 2.901289 3.527449 13 H 3.242811 2.095433 2.921731 3.417207 4.181860 14 H 3.330142 2.160340 3.372011 3.829302 4.200943 15 C 2.836565 3.778952 4.189948 3.789199 2.977119 16 C 2.260761 2.975174 3.059363 2.727824 2.637653 17 C 2.975416 2.260079 2.727402 3.059182 3.689275 18 C 3.779470 2.835758 3.788798 4.189920 4.467022 19 O 3.618904 3.618185 4.447027 4.447229 4.042198 20 H 2.506102 3.671152 3.370219 2.769022 2.584858 21 H 3.671500 2.506043 2.768989 3.370255 4.413607 22 O 3.308552 4.811105 5.108189 4.453844 3.067286 23 O 4.811602 3.307788 4.453347 5.108083 5.577368 6 7 8 9 10 6 H 0.000000 7 H 2.446708 0.000000 8 H 4.226164 2.450529 0.000000 9 C 3.527337 3.973370 3.459403 0.000000 10 H 4.200164 4.896833 4.266999 1.078996 0.000000 11 H 4.182385 4.438908 3.767380 1.084780 1.731002 12 C 2.211128 3.459268 3.973179 1.558810 2.199236 13 H 2.568606 3.766495 4.437694 2.163621 2.880033 14 H 2.495775 4.267090 4.897174 2.199153 2.355807 15 C 4.466307 5.046453 4.456559 2.916119 2.425023 16 C 3.688976 3.769725 3.293554 2.905860 2.962835 17 C 2.636961 3.292936 3.769698 3.253342 3.465996 18 C 2.975964 4.455912 5.046563 3.474517 3.357576 19 O 4.041148 5.288554 5.288944 3.188575 2.659336 20 H 4.413352 3.916048 2.977377 3.569754 3.696334 21 H 2.584849 2.977045 3.916141 4.106363 4.459374 22 O 5.576665 5.999638 5.002584 3.407808 2.687236 23 O 3.066000 5.001768 5.999615 4.312230 4.215675 11 12 13 14 15 11 H 0.000000 12 C 2.163463 0.000000 13 H 2.247963 1.084796 0.000000 14 H 2.879178 1.078968 1.730998 0.000000 15 C 3.909648 3.474730 4.520489 3.358608 0.000000 16 C 3.920580 3.253712 4.296391 3.467251 1.481458 17 C 4.296243 2.906112 3.920658 2.964153 2.310456 18 C 4.520180 2.916522 3.910296 2.426530 2.288980 19 O 4.200027 3.188869 4.200692 2.660514 1.395503 20 H 4.465079 4.106385 5.086623 4.460365 2.210943 21 H 5.087011 3.570381 4.465473 3.697879 3.306512 22 O 4.217749 4.312268 5.278355 4.216364 1.191168 23 O 5.278200 3.408337 4.218736 2.688725 3.416016 16 17 18 19 20 16 C 0.000000 17 C 1.373281 0.000000 18 C 2.310447 1.481497 0.000000 19 O 2.308360 2.308389 1.395517 0.000000 20 H 1.063314 2.181214 3.306628 3.279075 0.000000 21 H 2.181158 1.063323 2.210848 3.278964 2.641066 22 O 2.435943 3.476157 3.416024 2.266835 2.813559 23 O 3.476131 2.435960 1.191157 2.266859 4.443330 21 22 23 21 H 0.000000 22 O 4.443238 0.000000 23 O 2.813434 4.478119 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 1.372955 -1.362769 0.106988 2 6 0 1.372194 1.362735 0.107228 3 6 0 2.297755 0.699075 -0.654324 4 6 0 2.298030 -0.698508 -0.654465 5 1 0 1.243500 -2.422786 -0.007223 6 1 0 1.242271 2.422733 -0.006564 7 1 0 2.852026 1.225723 -1.407363 8 1 0 2.852648 -1.224805 -1.407497 9 6 0 0.941127 -0.779647 1.441255 10 1 0 -0.011133 -1.178082 1.755391 11 1 0 1.669176 -1.124436 2.167762 12 6 0 0.941433 0.779163 1.441629 13 1 0 1.670339 1.123527 2.167501 14 1 0 -0.010376 1.177724 1.756876 15 6 0 -1.437916 -1.144485 -0.205196 16 6 0 -0.385795 -0.686623 -1.142278 17 6 0 -0.385641 0.686657 -1.142129 18 6 0 -1.437853 1.144495 -0.205076 19 8 0 -1.967380 -0.000020 0.392549 20 1 0 -0.075588 -1.320512 -1.937635 21 1 0 -0.075872 1.320553 -1.937663 22 8 0 -1.817251 -2.239062 0.072090 23 8 0 -1.817209 2.239057 0.072190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023540 0.9008626 0.6865654 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 824.2925573327 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000895 0.000018 -0.000842 Ang= -0.14 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) = -605.603591172 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 0.000110751 0.000033741 0.000036910 2 6 0.000026847 -0.000026699 0.000006211 3 6 -0.000000404 0.000052697 -0.000043635 4 6 -0.000079876 -0.000075314 -0.000036044 5 1 0.000002266 -0.000001736 0.000005570 6 1 -0.000004701 -0.000003924 -0.000010430 7 1 -0.000008315 0.000001137 0.000002135 8 1 -0.000005399 -0.000006268 -0.000001488 9 6 -0.000014317 0.000010723 0.000032683 10 1 -0.000025441 -0.000011394 0.000012490 11 1 0.000006327 0.000015093 -0.000005936 12 6 0.000006658 0.000001717 0.000002963 13 1 0.000014579 0.000010061 -0.000007799 14 1 0.000016105 0.000001088 0.000005347 15 6 -0.000001154 0.000026560 -0.000029090 16 6 -0.000048770 -0.000080927 0.000043755 17 6 -0.000006683 0.000081138 0.000026541 18 6 0.000019319 0.000004203 -0.000007434 19 8 -0.000037450 -0.000020143 -0.000025532 20 1 0.000041750 -0.000007991 -0.000009262 21 1 0.000012927 0.000002539 0.000002137 22 8 -0.000009810 0.000016477 -0.000003249 23 8 -0.000015208 -0.000022779 0.000003155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110751 RMS 0.000030405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093239 RMS 0.000014304 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 15 17 18 19 21 22 25 26 27 32 33 36 38 40 41 42 45 46 47 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 --- -0.06498 -0.00004 0.00347 0.00880 0.01104 Eigenvalues --- 0.01679 0.01764 0.01783 0.02067 0.02384 Eigenvalues --- 0.02709 0.03114 0.03174 0.03503 0.04249 Eigenvalues --- 0.04749 0.05184 0.05288 0.05492 0.06003 Eigenvalues --- 0.06286 0.06985 0.07316 0.07497 0.08036 Eigenvalues --- 0.08674 0.08844 0.09871 0.10130 0.10395 Eigenvalues --- 0.11545 0.12811 0.13216 0.14509 0.15443 Eigenvalues --- 0.16113 0.20429 0.23093 0.24025 0.24928 Eigenvalues --- 0.25926 0.27509 0.28443 0.29449 0.30771 Eigenvalues --- 0.33543 0.35685 0.35826 0.35845 0.35886 Eigenvalues --- 0.35905 0.36000 0.36052 0.36241 0.37051 Eigenvalues --- 0.37074 0.42633 0.45252 0.49254 0.57912 Eigenvalues --- 0.59169 1.10360 1.112051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 D75 R9 R1 1 0.55475 0.53264 -0.16456 0.16128 -0.15676 D77 R20 D67 D84 D3 1 0.14665 -0.14277 -0.14045 0.13954 0.12268 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02438 -0.15676 -0.00005 -0.06498 2 R2 0.00082 -0.00067 0.00000 -0.00004 3 R3 0.00252 0.01304 -0.00001 0.00347 4 R4 -0.43600 0.53264 -0.00001 0.00880 5 R5 0.02420 -0.12131 0.00001 0.01104 6 R6 0.00082 0.00075 0.00000 0.01679 7 R7 0.00246 0.00043 0.00000 0.01764 8 R8 -0.43866 0.55475 -0.00001 0.01783 9 R9 -0.21573 0.16128 -0.00001 0.02067 10 R10 -0.00027 0.00090 0.00000 0.02384 11 R11 -0.00027 0.00236 -0.00001 0.02709 12 R12 0.00060 -0.00231 0.00001 0.03114 13 R13 -0.00048 0.00027 0.00001 0.03174 14 R14 -0.24372 -0.00984 -0.00001 0.03503 15 R15 -0.00048 0.00060 0.00000 0.04249 16 R16 0.00060 -0.00223 0.00001 0.04749 17 R17 0.00174 0.00941 0.00000 0.05184 18 R18 0.06329 -0.00451 0.00002 0.05288 19 R19 -0.00025 -0.00968 0.00000 0.05492 20 R20 0.01114 -0.14277 0.00001 0.06003 21 R21 0.00248 -0.00455 0.00001 0.06286 22 R22 0.00178 0.00946 0.00000 0.06985 23 R23 0.00248 -0.00446 0.00000 0.07316 24 R24 0.06331 -0.00541 0.00000 0.07497 25 R25 -0.00025 -0.00976 -0.00002 0.08036 26 A1 0.05438 0.00761 0.00001 0.08674 27 A2 -0.13875 0.03376 0.00000 0.08844 28 A3 0.00042 -0.04129 0.00000 0.09871 29 A4 0.05220 0.00698 -0.00003 0.10130 30 A5 0.04776 -0.02784 0.00000 0.10395 31 A6 0.02888 -0.04805 -0.00002 0.11545 32 A7 0.05421 0.00886 0.00002 0.12811 33 A8 -0.13852 0.02962 0.00003 0.13216 34 A9 0.00164 -0.04471 -0.00001 0.14509 35 A10 0.05215 0.00698 -0.00001 0.15443 36 A11 0.04541 -0.01698 0.00000 0.16113 37 A12 0.02984 -0.04814 0.00002 0.20429 38 A13 0.04609 0.01000 0.00000 0.23093 39 A14 -0.00724 0.00992 0.00005 0.24025 40 A15 -0.03800 -0.01961 0.00000 0.24928 41 A16 0.04625 0.01470 0.00000 0.25926 42 A17 -0.00734 0.00665 0.00005 0.27509 43 A18 -0.03806 -0.01894 -0.00003 0.28443 44 A19 -0.00310 0.00995 0.00001 0.29449 45 A20 0.00083 -0.01182 -0.00006 0.30771 46 A21 0.04886 0.02024 -0.00006 0.33543 47 A22 0.00083 -0.00687 0.00003 0.35685 48 A23 -0.04197 -0.00523 -0.00001 0.35826 49 A24 -0.00599 -0.00897 -0.00001 0.35845 50 A25 0.04878 0.01263 0.00000 0.35886 51 A26 0.00079 -0.00793 -0.00003 0.35905 52 A27 -0.00300 0.00457 -0.00001 0.36000 53 A28 -0.00592 -0.00559 0.00000 0.36052 54 A29 -0.04200 0.00453 -0.00003 0.36241 55 A30 0.00082 -0.01076 -0.00001 0.37051 56 A31 -0.06322 0.00537 0.00000 0.37074 57 A32 0.00628 0.01322 0.00008 0.42633 58 A33 0.05523 -0.01800 0.00001 0.45252 59 A34 0.02996 -0.04202 0.00000 0.49254 60 A35 0.03406 -0.01356 0.00000 0.57912 61 A36 0.03138 -0.08817 -0.00004 0.59169 62 A37 0.02937 0.01596 0.00000 1.10360 63 A38 -0.12638 0.01819 0.00002 1.11205 64 A39 0.04464 0.03527 0.000001000.00000 65 A40 0.03154 -0.01098 0.000001000.00000 66 A41 0.03083 -0.02851 0.000001000.00000 67 A42 0.03285 -0.09555 0.000001000.00000 68 A43 0.02920 0.01353 0.000001000.00000 69 A44 0.04444 0.03198 0.000001000.00000 70 A45 -0.12603 0.02104 0.000001000.00000 71 A46 -0.06315 0.00656 0.000001000.00000 72 A47 0.00624 0.01173 0.000001000.00000 73 A48 0.05519 -0.01793 0.000001000.00000 74 A49 0.04265 -0.03332 0.000001000.00000 75 D1 0.01220 -0.00756 0.000001000.00000 76 D2 0.01373 -0.01577 0.000001000.00000 77 D3 -0.06106 0.12268 0.000001000.00000 78 D4 -0.05953 0.11447 0.000001000.00000 79 D5 -0.05479 0.04863 0.000001000.00000 80 D6 -0.05326 0.04043 0.000001000.00000 81 D7 0.03298 -0.09160 0.000001000.00000 82 D8 0.03288 -0.10146 0.000001000.00000 83 D9 0.05308 -0.10864 0.000001000.00000 84 D10 -0.03443 0.03331 0.000001000.00000 85 D11 -0.03454 0.02344 0.000001000.00000 86 D12 -0.01434 0.01627 0.000001000.00000 87 D13 0.05004 -0.02250 0.000001000.00000 88 D14 0.04994 -0.03237 0.000001000.00000 89 D15 0.07014 -0.03954 0.000001000.00000 90 D16 0.00890 -0.01461 0.000001000.00000 91 D17 0.06001 -0.01663 0.000001000.00000 92 D18 0.13002 -0.01813 0.000001000.00000 93 D19 -0.05519 -0.00879 0.000001000.00000 94 D20 -0.00408 -0.01081 0.000001000.00000 95 D21 0.06593 -0.01232 0.000001000.00000 96 D22 -0.12837 0.00254 0.000001000.00000 97 D23 -0.07725 0.00052 0.000001000.00000 98 D24 -0.00725 -0.00098 0.000001000.00000 99 D25 -0.01217 0.01829 0.000001000.00000 100 D26 -0.01368 0.01685 0.000001000.00000 101 D27 0.06087 -0.10398 0.000001000.00000 102 D28 0.05936 -0.10542 0.000001000.00000 103 D29 0.05279 -0.02700 0.000001000.00000 104 D30 0.05128 -0.02844 0.000001000.00000 105 D31 -0.05285 0.10093 0.000001000.00000 106 D32 -0.03264 0.09612 0.000001000.00000 107 D33 -0.03273 0.08117 0.000001000.00000 108 D34 0.01437 -0.01666 0.000001000.00000 109 D35 0.03458 -0.02147 0.000001000.00000 110 D36 0.03449 -0.03643 0.000001000.00000 111 D37 -0.06797 0.02676 0.000001000.00000 112 D38 -0.04777 0.02195 0.000001000.00000 113 D39 -0.04785 0.00700 0.000001000.00000 114 D40 -0.05971 -0.00067 0.000001000.00000 115 D41 -0.00904 0.00043 0.000001000.00000 116 D42 -0.12953 0.00682 0.000001000.00000 117 D43 0.00406 -0.00405 0.000001000.00000 118 D44 0.05473 -0.00294 0.000001000.00000 119 D45 -0.06575 0.00345 0.000001000.00000 120 D46 0.07688 -0.01274 0.000001000.00000 121 D47 0.12755 -0.01164 0.000001000.00000 122 D48 0.00707 -0.00525 0.000001000.00000 123 D49 0.00006 -0.00952 0.000001000.00000 124 D50 0.00288 0.00229 0.000001000.00000 125 D51 -0.00279 -0.01234 0.000001000.00000 126 D52 0.00003 -0.00053 0.000001000.00000 127 D53 -0.00012 0.00457 0.000001000.00000 128 D54 -0.02600 0.01048 0.000001000.00000 129 D55 0.00084 0.02444 0.000001000.00000 130 D56 -0.00105 -0.02073 0.000001000.00000 131 D57 -0.02693 -0.01482 0.000001000.00000 132 D58 -0.00009 -0.00086 0.000001000.00000 133 D59 0.02580 -0.00382 0.000001000.00000 134 D60 -0.00008 0.00209 0.000001000.00000 135 D61 0.02676 0.01604 0.000001000.00000 136 D62 -0.05462 0.01759 0.000001000.00000 137 D63 -0.11010 0.04472 0.000001000.00000 138 D64 -0.02012 -0.10649 0.000001000.00000 139 D65 0.04487 -0.01638 0.000001000.00000 140 D66 -0.01061 0.01075 0.000001000.00000 141 D67 0.07937 -0.14045 0.000001000.00000 142 D68 0.18622 -0.06520 0.000001000.00000 143 D69 0.09709 -0.03454 0.000001000.00000 144 D70 -0.00003 0.00338 0.000001000.00000 145 D71 -0.05904 0.03451 0.000001000.00000 146 D72 0.09351 -0.11817 0.000001000.00000 147 D73 0.05906 -0.04301 0.000001000.00000 148 D74 0.00006 -0.01188 0.000001000.00000 149 D75 0.15260 -0.16456 0.000001000.00000 150 D76 -0.09374 0.11552 0.000001000.00000 151 D77 -0.15274 0.14665 0.000001000.00000 152 D78 -0.00020 -0.00603 0.000001000.00000 153 D79 0.05693 -0.00537 0.000001000.00000 154 D80 -0.04250 0.01521 0.000001000.00000 155 D81 0.10999 -0.02504 0.000001000.00000 156 D82 0.01056 -0.00446 0.000001000.00000 157 D83 0.02018 0.11896 0.000001000.00000 158 D84 -0.07925 0.13954 0.000001000.00000 159 D85 -0.18618 0.05803 0.000001000.00000 160 D86 -0.09711 0.03931 0.000001000.00000 RFO step: Lambda0=4.273403826D-08 Lambda=-4.21426195D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.128 Iteration 1 RMS(Cart)= 0.16424848 RMS(Int)= 0.03130807 Iteration 2 RMS(Cart)= 0.05148819 RMS(Int)= 0.00503659 Iteration 3 RMS(Cart)= 0.00134901 RMS(Int)= 0.00495741 Iteration 4 RMS(Cart)= 0.00000475 RMS(Int)= 0.00495741 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00495741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58887 0.00009 0.00000 0.00533 0.00636 2.59523 R2 2.02953 0.00000 0.00000 -0.00134 -0.00134 2.02819 R3 2.87013 0.00001 0.00000 -0.00663 -0.00533 2.86480 R4 4.27222 -0.00001 0.00000 0.10845 0.10746 4.37968 R5 2.58904 0.00003 0.00000 0.00254 0.00336 2.59240 R6 2.02952 0.00000 0.00000 0.00133 0.00133 2.03085 R7 2.87011 0.00003 0.00000 0.01494 0.01529 2.88540 R8 4.27093 -0.00002 0.00000 -0.03884 -0.04035 4.23058 R9 2.64105 -0.00005 0.00000 0.00207 0.00395 2.64500 R10 2.02795 0.00000 0.00000 0.00044 0.00044 2.02839 R11 2.02796 0.00000 0.00000 0.00037 0.00037 2.02832 R12 2.03901 -0.00002 0.00000 -0.00417 -0.00417 2.03484 R13 2.04994 0.00000 0.00000 0.00011 0.00011 2.05005 R14 2.94572 0.00001 0.00000 0.00020 0.00221 2.94793 R15 2.04997 -0.00002 0.00000 -0.00500 -0.00500 2.04496 R16 2.03895 0.00002 0.00000 0.00160 0.00160 2.04055 R17 2.79955 -0.00004 0.00000 -0.00874 -0.00938 2.79017 R18 2.63712 0.00001 0.00000 0.00726 0.00655 2.64367 R19 2.25098 0.00001 0.00000 0.00120 0.00120 2.25218 R20 2.59512 -0.00006 0.00000 -0.02532 -0.02877 2.56635 R21 2.00937 -0.00001 0.00000 -0.00135 -0.00135 2.00802 R22 2.79962 -0.00002 0.00000 -0.00802 -0.00716 2.79246 R23 2.00939 -0.00001 0.00000 -0.00185 -0.00185 2.00754 R24 2.63714 -0.00002 0.00000 -0.00610 -0.00593 2.63121 R25 2.25096 0.00002 0.00000 0.00037 0.00037 2.25133 A1 2.09538 0.00000 0.00000 -0.00871 -0.00961 2.08577 A2 2.08761 0.00000 0.00000 -0.01082 -0.01016 2.07745 A3 1.64402 -0.00001 0.00000 0.02862 0.02294 1.66696 A4 2.02427 0.00000 0.00000 0.01160 0.01271 2.03698 A5 1.71394 0.00001 0.00000 0.03001 0.03762 1.75155 A6 1.72079 0.00001 0.00000 -0.04067 -0.04499 1.67580 A7 2.09547 -0.00001 0.00000 0.00749 0.00698 2.10244 A8 2.08730 0.00000 0.00000 0.00653 0.00694 2.09424 A9 1.64412 0.00000 0.00000 -0.05543 -0.05811 1.58601 A10 2.02418 0.00001 0.00000 -0.00425 -0.00355 2.02063 A11 1.71387 0.00000 0.00000 -0.01219 -0.00422 1.70965 A12 1.72151 -0.00001 0.00000 0.04575 0.03817 1.75968 A13 2.07669 0.00000 0.00000 0.00096 -0.00160 2.07509 A14 2.09584 0.00000 0.00000 -0.00188 -0.00039 2.09545 A15 2.08355 0.00000 0.00000 0.00148 0.00172 2.08527 A16 2.07680 0.00000 0.00000 0.00573 0.00393 2.08073 A17 2.09579 0.00001 0.00000 0.00342 0.00430 2.10008 A18 2.08357 -0.00001 0.00000 -0.00729 -0.00730 2.07627 A19 1.94434 0.00001 0.00000 -0.01005 -0.00811 1.93622 A20 1.84991 0.00000 0.00000 0.00705 0.00855 1.85846 A21 1.96502 -0.00002 0.00000 -0.01101 -0.01642 1.94860 A22 1.85456 -0.00001 0.00000 -0.00694 -0.00781 1.84674 A23 1.94913 -0.00001 0.00000 0.00159 0.00075 1.94988 A24 1.89394 0.00002 0.00000 0.02105 0.02494 1.91888 A25 1.96501 0.00001 0.00000 0.01775 0.01334 1.97835 A26 1.84975 0.00000 0.00000 -0.01229 -0.01094 1.83881 A27 1.94439 0.00001 0.00000 0.01829 0.01993 1.96432 A28 1.89414 0.00000 0.00000 -0.00755 -0.00362 1.89052 A29 1.94904 -0.00001 0.00000 -0.01695 -0.01834 1.93069 A30 1.85457 0.00000 0.00000 -0.00093 -0.00169 1.85287 A31 1.86181 -0.00002 0.00000 -0.00183 -0.00372 1.85810 A32 2.28817 0.00000 0.00000 0.00090 0.00187 2.29005 A33 2.13302 0.00003 0.00000 0.00110 0.00194 2.13497 A34 1.68155 -0.00002 0.00000 0.10431 0.11150 1.79305 A35 1.87437 0.00001 0.00000 0.01275 -0.00952 1.86484 A36 1.57888 0.00002 0.00000 -0.07208 -0.06087 1.51801 A37 1.88501 0.00002 0.00000 -0.00565 -0.00448 1.88054 A38 2.08988 -0.00002 0.00000 -0.01581 -0.01692 2.07295 A39 2.20955 -0.00001 0.00000 0.00692 0.00787 2.21742 A40 1.87474 0.00001 0.00000 -0.00656 -0.02974 1.84500 A41 1.68134 -0.00002 0.00000 -0.12300 -0.11041 1.57093 A42 1.57946 0.00000 0.00000 0.09330 0.10086 1.68032 A43 1.88496 0.00001 0.00000 0.02069 0.01859 1.90355 A44 2.20943 0.00000 0.00000 -0.00788 -0.00578 2.20365 A45 2.08966 -0.00001 0.00000 -0.00528 -0.00405 2.08561 A46 1.86180 -0.00002 0.00000 -0.01772 -0.01793 1.84387 A47 2.28816 -0.00001 0.00000 -0.00082 -0.00062 2.28753 A48 2.13306 0.00003 0.00000 0.01818 0.01792 2.15098 A49 1.92325 0.00001 0.00000 0.00571 0.00566 1.92891 D1 2.95713 -0.00001 0.00000 0.00997 0.00543 2.96256 D2 0.06469 0.00000 0.00000 0.00256 0.00220 0.06689 D3 -0.60940 -0.00002 0.00000 -0.00833 -0.00969 -0.61909 D4 2.78135 -0.00001 0.00000 -0.01574 -0.01292 2.76842 D5 1.17710 -0.00001 0.00000 -0.04086 -0.05054 1.12656 D6 -1.71534 0.00000 0.00000 -0.04827 -0.05378 -1.76912 D7 2.77789 0.00000 0.00000 0.09614 0.09309 2.87098 D8 -1.49539 0.00000 0.00000 0.08689 0.08459 -1.41080 D9 0.57265 0.00001 0.00000 0.11083 0.11110 0.68374 D10 -0.77189 0.00000 0.00000 0.07402 0.07330 -0.69859 D11 1.23802 -0.00001 0.00000 0.06477 0.06479 1.30282 D12 -2.97713 0.00001 0.00000 0.08871 0.09130 -2.88583 D13 1.03525 0.00001 0.00000 0.08969 0.09521 1.13047 D14 3.04516 0.00000 0.00000 0.08044 0.08671 3.13187 D15 -1.16999 0.00002 0.00000 0.10438 0.11322 -1.05677 D16 -2.94912 -0.00002 0.00000 0.26905 0.26789 -2.68123 D17 -1.00928 0.00000 0.00000 0.30556 0.30486 -0.70442 D18 1.23961 0.00000 0.00000 0.28692 0.28838 1.52799 D19 1.21881 -0.00001 0.00000 0.26670 0.26478 1.48358 D20 -3.12455 0.00000 0.00000 0.30321 0.30175 -2.82280 D21 -0.87565 0.00000 0.00000 0.28457 0.28527 -0.59038 D22 -0.84063 -0.00001 0.00000 0.25709 0.25423 -0.58640 D23 1.09920 0.00000 0.00000 0.29361 0.29120 1.39040 D24 -2.93509 0.00000 0.00000 0.27497 0.27472 -2.66037 D25 -2.95726 0.00000 0.00000 -0.00176 0.00179 -2.95547 D26 -0.06516 0.00000 0.00000 0.00100 0.00084 -0.06432 D27 0.61011 0.00000 0.00000 -0.02664 -0.02606 0.58405 D28 -2.78098 0.00000 0.00000 -0.02389 -0.02701 -2.80799 D29 -1.17724 0.00000 0.00000 -0.04823 -0.03708 -1.21431 D30 1.71486 0.00001 0.00000 -0.04547 -0.03803 1.67683 D31 -0.57425 0.00000 0.00000 0.12836 0.12728 -0.44696 D32 1.49392 0.00000 0.00000 0.12125 0.12326 1.61718 D33 -2.77941 0.00000 0.00000 0.12232 0.12489 -2.65452 D34 2.97629 0.00000 0.00000 0.10180 0.09833 3.07463 D35 -1.23872 0.00000 0.00000 0.09469 0.09431 -1.14441 D36 0.77113 0.00000 0.00000 0.09577 0.09594 0.86707 D37 1.16887 0.00000 0.00000 0.09233 0.08354 1.25241 D38 -3.04615 0.00000 0.00000 0.08522 0.07951 -2.96663 D39 -1.03629 0.00000 0.00000 0.08629 0.08114 -0.95515 D40 1.00976 0.00000 0.00000 0.30774 0.30523 1.31499 D41 2.94955 0.00001 0.00000 0.28176 0.28248 -3.05116 D42 -1.23934 0.00000 0.00000 0.27975 0.27722 -0.96212 D43 3.12512 -0.00001 0.00000 0.30151 0.30058 -2.85748 D44 -1.21828 0.00001 0.00000 0.27553 0.27783 -0.94045 D45 0.87602 -0.00001 0.00000 0.27352 0.27258 1.14859 D46 -1.09856 0.00000 0.00000 0.30521 0.30537 -0.79319 D47 0.84122 0.00001 0.00000 0.27923 0.28262 1.12385 D48 2.93552 0.00000 0.00000 0.27722 0.27737 -3.07030 D49 -0.00014 0.00000 0.00000 -0.04090 -0.04019 -0.04033 D50 2.89407 0.00000 0.00000 -0.03201 -0.03535 2.85872 D51 -2.89402 0.00000 0.00000 -0.04315 -0.03894 -2.93296 D52 0.00019 0.00000 0.00000 -0.03426 -0.03410 -0.03391 D53 0.00097 -0.00001 0.00000 -0.15841 -0.15800 -0.15703 D54 -2.04098 -0.00001 0.00000 -0.14888 -0.15000 -2.19098 D55 2.20363 0.00000 0.00000 -0.13334 -0.13545 2.06818 D56 -2.20170 -0.00001 0.00000 -0.13739 -0.13499 -2.33669 D57 2.03953 -0.00001 0.00000 -0.12787 -0.12699 1.91255 D58 0.00096 0.00000 0.00000 -0.11233 -0.11243 -0.11147 D59 2.04300 -0.00001 0.00000 -0.14277 -0.14140 1.90160 D60 0.00105 0.00000 0.00000 -0.13325 -0.13339 -0.13235 D61 -2.03752 0.00000 0.00000 -0.11771 -0.11884 -2.15636 D62 1.86056 0.00000 0.00000 0.12672 0.11031 1.97087 D63 -0.07037 -0.00001 0.00000 0.07373 0.07599 0.00561 D64 -2.77886 0.00000 0.00000 0.10116 0.09976 -2.67910 D65 -1.26092 0.00000 0.00000 0.11704 0.10357 -1.15735 D66 3.09134 0.00000 0.00000 0.06405 0.06925 -3.12260 D67 0.38285 0.00001 0.00000 0.09148 0.09302 0.47587 D68 0.11731 0.00001 0.00000 -0.03302 -0.03797 0.07934 D69 -3.04220 0.00000 0.00000 -0.02440 -0.03196 -3.07416 D70 -0.00027 0.00001 0.00000 -0.33542 -0.33064 -0.33090 D71 -1.79645 0.00002 0.00000 -0.20275 -0.20277 -1.99922 D72 1.81720 0.00002 0.00000 -0.21940 -0.22280 1.59441 D73 1.79602 0.00000 0.00000 -0.21529 -0.21056 1.58546 D74 -0.00016 0.00000 0.00000 -0.08262 -0.08269 -0.08285 D75 -2.66969 0.00000 0.00000 -0.09927 -0.10272 -2.77241 D76 -1.81670 -0.00002 0.00000 -0.25272 -0.24521 -2.06192 D77 2.67030 -0.00001 0.00000 -0.12005 -0.11735 2.55296 D78 0.00077 -0.00001 0.00000 -0.13670 -0.13737 -0.13661 D79 -1.86060 -0.00001 0.00000 0.11265 0.12930 -1.73130 D80 1.26094 -0.00001 0.00000 0.09180 0.10622 1.36716 D81 0.07064 0.00000 0.00000 0.06270 0.05947 0.13011 D82 -3.09101 -0.00001 0.00000 0.04185 0.03639 -3.05462 D83 2.77830 0.00000 0.00000 0.07650 0.07679 2.85510 D84 -0.38334 0.00000 0.00000 0.05564 0.05372 -0.32963 D85 -0.11741 0.00000 0.00000 -0.01500 -0.00941 -0.12682 D86 3.04205 0.00000 0.00000 0.00379 0.01160 3.05365 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.860628 0.001800 NO RMS Displacement 0.209252 0.001200 NO Predicted change in Energy= 2.724038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155966 1.401961 -0.062868 2 6 0 -0.913249 -1.316522 0.085171 3 6 0 -1.887647 -0.779338 -0.717275 4 6 0 -1.994899 0.613059 -0.811115 5 1 0 -1.117141 2.458123 -0.249755 6 1 0 -0.694665 -2.368051 0.047212 7 1 0 -2.397461 -1.397677 -1.431337 8 1 0 -2.561837 1.037489 -1.617655 9 6 0 -0.754618 0.940201 1.324186 10 1 0 0.094541 1.495982 1.684060 11 1 0 -1.576805 1.196604 1.983840 12 6 0 -0.498005 -0.597937 1.366806 13 1 0 -1.114890 -1.024187 2.147067 14 1 0 0.524517 -0.805322 1.645076 15 6 0 1.817135 0.932465 -0.078362 16 6 0 0.791228 0.720136 -1.118778 17 6 0 0.680136 -0.617772 -1.323648 18 6 0 1.701244 -1.316264 -0.515524 19 8 0 2.281001 -0.336154 0.285711 20 1 0 0.611911 1.493099 -1.825523 21 1 0 0.285088 -1.090198 -2.189285 22 8 0 2.228330 1.930538 0.426775 23 8 0 2.001265 -2.467827 -0.458862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.733309 0.000000 3 C 2.392002 1.371838 0.000000 4 C 1.373335 2.386751 1.399671 0.000000 5 H 1.073272 3.794956 3.360566 2.118925 0.000000 6 H 3.799725 1.074678 2.128769 3.363681 4.853723 7 H 3.354399 2.123504 1.073376 2.142380 4.231140 8 H 2.127599 3.340483 2.136838 1.073343 2.444687 9 C 1.515988 2.579365 2.899678 2.490949 2.216484 10 H 2.150434 3.388549 3.856496 3.372123 2.476596 11 H 2.099593 3.218859 3.361100 2.885672 2.606083 12 C 2.544891 1.526886 2.511455 2.906982 3.512278 13 H 3.282026 2.092257 2.976838 3.493685 4.227439 14 H 3.257790 2.182155 3.376376 3.793697 4.115276 15 C 3.009983 3.541141 4.130846 3.894939 3.311644 16 C 2.317628 2.915941 3.096127 2.805107 2.723540 17 C 3.006686 2.238727 2.643351 2.988887 3.720830 18 C 3.969546 2.682611 3.634437 4.179848 4.718042 19 O 3.867208 3.347323 4.310455 4.515236 4.431938 20 H 2.498129 3.724357 3.555274 2.932397 2.530600 21 H 3.578986 2.580772 2.642769 3.162084 4.280023 22 O 3.460145 4.530962 5.059007 4.593886 3.453725 23 O 5.010008 3.180544 4.247518 5.058188 5.833795 6 7 8 9 10 6 H 0.000000 7 H 2.455045 0.000000 8 H 4.225614 2.447809 0.000000 9 C 3.546659 3.969573 3.453973 0.000000 10 H 4.269996 4.928390 4.262380 1.076789 0.000000 11 H 4.151561 4.366601 3.737161 1.084839 1.724208 12 C 2.216598 3.475215 3.980078 1.559979 2.199149 13 H 2.528231 3.819615 4.529602 2.160034 2.833435 14 H 2.545918 4.284058 4.854580 2.187695 2.341453 15 C 4.149496 5.002291 4.642828 2.929355 2.528045 16 C 3.619988 3.840646 3.404797 2.899335 2.990520 17 C 2.613965 3.176705 3.651948 3.390697 3.722523 18 C 2.676436 4.200562 4.992865 3.808861 3.915148 19 O 3.611105 5.095399 5.381708 3.452897 3.176902 20 H 4.485839 4.191454 3.213016 3.477609 3.547513 21 H 2.755856 2.804478 3.599833 4.189032 4.661269 22 O 5.212086 5.993959 5.284216 3.268654 2.514490 23 O 2.744833 4.630304 5.869577 4.731681 4.892800 11 12 13 14 15 11 H 0.000000 12 C 2.182869 0.000000 13 H 2.274185 1.082148 0.000000 14 H 2.921990 1.079813 1.728455 0.000000 15 C 3.980110 3.128980 4.168668 2.767852 0.000000 16 C 3.932027 3.094764 4.164336 3.168130 1.476493 17 C 4.396045 2.937167 3.928505 2.978709 2.290575 18 C 4.827725 2.982592 3.886555 2.512755 2.293757 19 O 4.485048 2.993354 3.933207 2.270072 1.398969 20 H 4.403366 3.974330 5.009994 4.163584 2.195323 21 H 5.109900 3.674416 4.557219 3.852376 3.300655 22 O 4.176382 3.835329 4.781938 3.445601 1.191804 23 O 5.674278 3.616062 4.311077 3.061251 3.426466 16 17 18 19 20 16 C 0.000000 17 C 1.358054 0.000000 18 C 2.310621 1.477706 0.000000 19 O 2.303858 2.287381 1.392377 0.000000 20 H 1.062598 2.170785 3.285614 3.254126 0.000000 21 H 2.163209 1.062345 2.204105 3.267699 2.629174 22 O 2.432914 3.457567 3.421618 2.271688 2.806601 23 O 3.473152 2.432270 1.191352 2.275230 4.414408 21 22 23 21 H 0.000000 22 O 4.443513 0.000000 23 O 2.799551 4.492386 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 1.769500 -1.072651 -0.272125 2 6 0 0.941399 1.412863 0.507265 3 6 0 1.990600 1.307091 -0.370191 4 6 0 2.397678 0.034570 -0.787394 5 1 0 1.958327 -2.036648 -0.704520 6 1 0 0.497206 2.369668 0.712564 7 1 0 2.335849 2.172970 -0.902349 8 1 0 3.024639 -0.052335 -1.654246 9 6 0 1.309538 -1.051967 1.172253 10 1 0 0.611253 -1.848623 1.365158 11 1 0 2.183166 -1.271858 1.776651 12 6 0 0.723668 0.338101 1.569744 13 1 0 1.250495 0.691099 2.446609 14 1 0 -0.312629 0.245474 1.858716 15 6 0 -1.233811 -1.272804 -0.264315 16 6 0 -0.303950 -0.601357 -1.194127 17 6 0 -0.493131 0.738029 -1.073437 18 6 0 -1.623056 0.984978 -0.153708 19 8 0 -1.955331 -0.259310 0.375493 20 1 0 0.023496 -1.126402 -2.057967 21 1 0 -0.231468 1.476697 -1.790710 22 8 0 -1.404680 -2.427121 -0.021929 23 8 0 -2.166356 1.996287 0.164724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2086246 0.9043035 0.6866878 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 825.3649811408 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= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991789 -0.089802 -0.002175 -0.091030 Ang= -14.70 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) = -605.600429057 A.U. after 16 cycles NFock= 16 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 -0.008885953 -0.003862565 -0.001851531 2 6 -0.004586281 0.001772973 0.000575514 3 6 0.000526774 -0.000674200 0.003295733 4 6 0.004690429 0.005060974 0.002062561 5 1 0.000841548 0.000277682 -0.000112036 6 1 -0.000923779 0.000599485 -0.000241119 7 1 0.000287192 -0.000077364 0.000222550 8 1 0.000314897 0.000494336 0.000222021 9 6 0.000134688 0.000085051 -0.002815447 10 1 0.002921221 -0.000292757 -0.000541620 11 1 -0.001436339 -0.002436164 -0.000312482 12 6 -0.000273015 -0.000488488 0.001566563 13 1 -0.001190988 -0.000680024 0.001433756 14 1 -0.002228132 -0.001209196 -0.002375208 15 6 -0.000659974 0.000147702 -0.000322966 16 6 0.003370398 0.011906834 -0.003357446 17 6 0.002186949 -0.010361320 -0.003675932 18 6 -0.002255376 0.001833559 0.002360576 19 8 0.008737659 -0.001210619 0.003130446 20 1 -0.004150648 0.000563896 -0.000025318 21 1 -0.000904299 -0.001053197 -0.000086826 22 8 0.001223291 -0.001475578 0.000310258 23 8 0.002259736 0.001078981 0.000537950 ------------------------------------------------------------------- Cartesian Forces: Max 0.011906834 RMS 0.003077908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008902799 RMS 0.001765115 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 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 --- -0.06382 0.00149 0.00476 0.00888 0.01111 Eigenvalues --- 0.01676 0.01764 0.01781 0.02065 0.02366 Eigenvalues --- 0.02724 0.03086 0.03181 0.03526 0.04207 Eigenvalues --- 0.04744 0.05192 0.05323 0.05500 0.05984 Eigenvalues --- 0.06387 0.07007 0.07167 0.07609 0.08017 Eigenvalues --- 0.08601 0.08771 0.09531 0.10036 0.10791 Eigenvalues --- 0.11605 0.12758 0.13329 0.14580 0.15441 Eigenvalues --- 0.16120 0.20402 0.23097 0.24001 0.24921 Eigenvalues --- 0.25867 0.27531 0.28427 0.29451 0.30773 Eigenvalues --- 0.33491 0.35689 0.35827 0.35846 0.35886 Eigenvalues --- 0.35907 0.35999 0.36052 0.36231 0.37051 Eigenvalues --- 0.37074 0.42575 0.45216 0.49123 0.57892 Eigenvalues --- 0.59136 1.10360 1.112041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 D75 R9 R1 1 0.55005 0.53247 -0.16608 0.16188 -0.16084 D77 R20 D84 D67 D3 1 0.14515 -0.14304 0.14072 -0.13485 0.12492 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02416 -0.16084 0.00548 -0.06382 2 R2 0.00076 -0.00079 0.00169 0.00149 3 R3 -0.00384 0.01700 -0.00409 0.00476 4 R4 -0.42982 0.53247 -0.00109 0.00888 5 R5 0.01454 -0.11410 0.00155 0.01111 6 R6 0.00059 0.00083 -0.00007 0.01676 7 R7 0.00651 -0.00199 0.00067 0.01764 8 R8 -0.42647 0.55005 -0.00088 0.01781 9 R9 -0.22154 0.16188 -0.00044 0.02065 10 R10 -0.00025 0.00093 -0.00024 0.02366 11 R11 -0.00024 0.00232 0.00172 0.02724 12 R12 0.00075 -0.00232 -0.00156 0.03086 13 R13 -0.00040 0.00031 -0.00078 0.03181 14 R14 -0.25103 -0.00857 0.00161 0.03526 15 R15 -0.00009 0.00049 -0.00005 0.04207 16 R16 0.00040 -0.00231 -0.00115 0.04744 17 R17 0.00531 0.00762 0.00028 0.05192 18 R18 0.06632 -0.00434 -0.00467 0.05323 19 R19 -0.00028 -0.00960 0.00062 0.05500 20 R20 0.00824 -0.14304 -0.00119 0.05984 21 R21 0.00213 -0.00461 -0.00061 0.06387 22 R22 -0.00205 0.01101 0.00135 0.07007 23 R23 0.00216 -0.00459 0.00086 0.07167 24 R24 0.06247 -0.00515 -0.00131 0.07609 25 R25 -0.00023 -0.00968 -0.00167 0.08017 26 A1 0.05172 0.01153 -0.00162 0.08601 27 A2 -0.13739 0.03410 0.00076 0.08771 28 A3 -0.00369 -0.04854 -0.00299 0.09531 29 A4 0.05541 0.00549 0.00281 0.10036 30 A5 0.04265 -0.02656 0.00264 0.10791 31 A6 0.02607 -0.04304 0.00197 0.11605 32 A7 0.06038 0.00709 0.00068 0.12758 33 A8 -0.13899 0.02531 -0.00294 0.13329 34 A9 0.00269 -0.04244 0.00189 0.14580 35 A10 0.05007 0.01015 0.00083 0.15441 36 A11 0.04323 -0.01616 -0.00006 0.16120 37 A12 0.02715 -0.05178 -0.00197 0.20402 38 A13 0.04334 0.01518 0.00133 0.23097 39 A14 -0.00545 0.00816 -0.00779 0.24001 40 A15 -0.03769 -0.02262 -0.00001 0.24921 41 A16 0.05234 0.01222 -0.00056 0.25867 42 A17 -0.01015 0.00771 -0.00850 0.27531 43 A18 -0.04233 -0.01712 0.00573 0.28427 44 A19 -0.00442 0.00903 -0.00019 0.29451 45 A20 0.00597 -0.01544 0.00876 0.30773 46 A21 0.04349 0.02885 0.00315 0.33491 47 A22 0.00029 -0.00668 -0.00354 0.35689 48 A23 -0.03640 -0.00740 0.00121 0.35827 49 A24 -0.00950 -0.01113 0.00090 0.35846 50 A25 0.05625 0.00675 0.00011 0.35886 51 A26 -0.00532 -0.00567 0.00246 0.35907 52 A27 -0.00120 0.00580 0.00052 0.35999 53 A28 -0.00536 -0.00422 -0.00154 0.36052 54 A29 -0.04703 0.00598 0.00007 0.36231 55 A30 0.00135 -0.01110 0.00013 0.37051 56 A31 -0.05902 0.00262 -0.00014 0.37074 57 A32 0.00410 0.01457 -0.00629 0.42575 58 A33 0.05370 -0.01679 -0.00067 0.45216 59 A34 0.02994 -0.04817 -0.00015 0.49123 60 A35 0.03177 -0.01366 0.00330 0.57892 61 A36 0.02973 -0.08384 0.00504 0.59136 62 A37 0.02333 0.01861 0.00015 1.10360 63 A38 -0.12829 0.02331 -0.00065 1.11204 64 A39 0.05374 0.03250 0.000001000.00000 65 A40 0.03768 -0.01026 0.000001000.00000 66 A41 0.02479 -0.02075 0.000001000.00000 67 A42 0.02637 -0.10058 0.000001000.00000 68 A43 0.03818 0.01014 0.000001000.00000 69 A44 0.04133 0.03457 0.000001000.00000 70 A45 -0.12736 0.01775 0.000001000.00000 71 A46 -0.06826 0.00823 0.000001000.00000 72 A47 0.00788 0.01066 0.000001000.00000 73 A48 0.05669 -0.01819 0.000001000.00000 74 A49 0.04342 -0.03391 0.000001000.00000 75 D1 0.00754 -0.00459 0.000001000.00000 76 D2 0.01404 -0.01518 0.000001000.00000 77 D3 -0.05468 0.12492 0.000001000.00000 78 D4 -0.04818 0.11433 0.000001000.00000 79 D5 -0.05350 0.05348 0.000001000.00000 80 D6 -0.04700 0.04289 0.000001000.00000 81 D7 0.02177 -0.08931 0.000001000.00000 82 D8 0.02322 -0.10128 0.000001000.00000 83 D9 0.04023 -0.10809 0.000001000.00000 84 D10 -0.03788 0.03787 0.000001000.00000 85 D11 -0.03643 0.02590 0.000001000.00000 86 D12 -0.01941 0.01909 0.000001000.00000 87 D13 0.03866 -0.01481 0.000001000.00000 88 D14 0.04011 -0.02679 0.000001000.00000 89 D15 0.05712 -0.03359 0.000001000.00000 90 D16 -0.01333 0.00045 0.000001000.00000 91 D17 0.03730 -0.00459 0.000001000.00000 92 D18 0.10972 -0.00122 0.000001000.00000 93 D19 -0.07574 0.00765 0.000001000.00000 94 D20 -0.02511 0.00262 0.000001000.00000 95 D21 0.04731 0.00598 0.000001000.00000 96 D22 -0.14966 0.01921 0.000001000.00000 97 D23 -0.09903 0.01417 0.000001000.00000 98 D24 -0.02660 0.01754 0.000001000.00000 99 D25 -0.01111 0.01786 0.000001000.00000 100 D26 -0.01562 0.01789 0.000001000.00000 101 D27 0.06042 -0.10738 0.000001000.00000 102 D28 0.05592 -0.10736 0.000001000.00000 103 D29 0.04796 -0.02559 0.000001000.00000 104 D30 0.04345 -0.02556 0.000001000.00000 105 D31 -0.05811 0.10560 0.000001000.00000 106 D32 -0.03742 0.10052 0.000001000.00000 107 D33 -0.03954 0.08685 0.000001000.00000 108 D34 0.00534 -0.01312 0.000001000.00000 109 D35 0.02602 -0.01819 0.000001000.00000 110 D36 0.02391 -0.03187 0.000001000.00000 111 D37 -0.07561 0.03066 0.000001000.00000 112 D38 -0.05492 0.02558 0.000001000.00000 113 D39 -0.05704 0.01191 0.000001000.00000 114 D40 -0.08236 0.01159 0.000001000.00000 115 D41 -0.03126 0.01493 0.000001000.00000 116 D42 -0.15485 0.02387 0.000001000.00000 117 D43 -0.01623 0.00984 0.000001000.00000 118 D44 0.03486 0.01318 0.000001000.00000 119 D45 -0.08872 0.02212 0.000001000.00000 120 D46 0.05613 0.00225 0.000001000.00000 121 D47 0.10723 0.00559 0.000001000.00000 122 D48 -0.01636 0.01453 0.000001000.00000 123 D49 0.00336 -0.00861 0.000001000.00000 124 D50 0.00128 0.00529 0.000001000.00000 125 D51 0.00322 -0.01309 0.000001000.00000 126 D52 0.00115 0.00081 0.000001000.00000 127 D53 0.00108 0.00243 0.000001000.00000 128 D54 -0.02182 0.00822 0.000001000.00000 129 D55 0.00559 0.02071 0.000001000.00000 130 D56 0.00147 -0.02584 0.000001000.00000 131 D57 -0.02143 -0.02005 0.000001000.00000 132 D58 0.00599 -0.00756 0.000001000.00000 133 D59 0.02942 -0.00597 0.000001000.00000 134 D60 0.00653 -0.00019 0.000001000.00000 135 D61 0.03394 0.01230 0.000001000.00000 136 D62 -0.06456 0.01895 0.000001000.00000 137 D63 -0.12203 0.04839 0.000001000.00000 138 D64 -0.04633 -0.10026 0.000001000.00000 139 D65 0.04144 -0.01564 0.000001000.00000 140 D66 -0.01602 0.01380 0.000001000.00000 141 D67 0.05968 -0.13485 0.000001000.00000 142 D68 0.19747 -0.06476 0.000001000.00000 143 D69 0.10274 -0.03368 0.000001000.00000 144 D70 -0.00040 0.01339 0.000001000.00000 145 D71 -0.05398 0.03695 0.000001000.00000 146 D72 0.09261 -0.11329 0.000001000.00000 147 D73 0.05812 -0.03939 0.000001000.00000 148 D74 0.00454 -0.01584 0.000001000.00000 149 D75 0.15113 -0.16608 0.000001000.00000 150 D76 -0.08865 0.12160 0.000001000.00000 151 D77 -0.14224 0.14515 0.000001000.00000 152 D78 0.00436 -0.00509 0.000001000.00000 153 D79 0.05465 -0.00355 0.000001000.00000 154 D80 -0.04273 0.01437 0.000001000.00000 155 D81 0.10760 -0.02090 0.000001000.00000 156 D82 0.01023 -0.00297 0.000001000.00000 157 D83 0.01930 0.12279 0.000001000.00000 158 D84 -0.07807 0.14072 0.000001000.00000 159 D85 -0.18948 0.05686 0.000001000.00000 160 D86 -0.10053 0.03988 0.000001000.00000 RFO step: Lambda0=4.666075434D-04 Lambda=-4.79795087D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07916430 RMS(Int)= 0.00202825 Iteration 2 RMS(Cart)= 0.00257770 RMS(Int)= 0.00075558 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00075558 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59523 -0.00663 0.00000 -0.00438 -0.00458 2.59064 R2 2.02819 0.00032 0.00000 0.00123 0.00123 2.02942 R3 2.86480 -0.00089 0.00000 -0.00059 0.00004 2.86484 R4 4.37968 0.00254 0.00000 -0.10051 -0.10057 4.27911 R5 2.59240 -0.00206 0.00000 0.00072 0.00096 2.59336 R6 2.03085 -0.00077 0.00000 -0.00174 -0.00174 2.02911 R7 2.88540 -0.00353 0.00000 -0.01472 -0.01481 2.87059 R8 4.23058 0.00526 0.00000 0.01783 0.01738 4.24796 R9 2.64500 0.00182 0.00000 -0.00981 -0.00977 2.63522 R10 2.02839 -0.00024 0.00000 -0.00062 -0.00062 2.02777 R11 2.02832 -0.00014 0.00000 -0.00051 -0.00051 2.02781 R12 2.03484 0.00197 0.00000 0.00739 0.00739 2.04223 R13 2.05005 0.00032 0.00000 0.00019 0.00019 2.05024 R14 2.94793 -0.00131 0.00000 -0.00352 -0.00281 2.94512 R15 2.04496 0.00198 0.00000 0.00526 0.00526 2.05022 R16 2.04055 -0.00249 0.00000 -0.00476 -0.00476 2.03579 R17 2.79017 0.00423 0.00000 0.01426 0.01408 2.80424 R18 2.64367 0.00227 0.00000 -0.00318 -0.00354 2.64013 R19 2.25218 -0.00068 0.00000 -0.00021 -0.00021 2.25197 R20 2.56635 0.00890 0.00000 0.03893 0.03856 2.60491 R21 2.00802 0.00113 0.00000 0.00298 0.00298 2.01100 R22 2.79246 0.00450 0.00000 0.00924 0.00958 2.80204 R23 2.00754 0.00088 0.00000 0.00217 0.00217 2.00971 R24 2.63121 0.00218 0.00000 0.00720 0.00715 2.63836 R25 2.25133 -0.00045 0.00000 -0.00008 -0.00008 2.25125 A1 2.08577 0.00000 0.00000 -0.00023 -0.00030 2.08547 A2 2.07745 -0.00083 0.00000 -0.00022 -0.00025 2.07720 A3 1.66696 0.00117 0.00000 0.00712 0.00628 1.67324 A4 2.03698 0.00090 0.00000 -0.00043 -0.00019 2.03679 A5 1.75155 -0.00159 0.00000 -0.02895 -0.02800 1.72355 A6 1.67580 0.00021 0.00000 0.02412 0.02360 1.69941 A7 2.10244 0.00078 0.00000 -0.00504 -0.00558 2.09686 A8 2.09424 -0.00039 0.00000 0.00454 0.00471 2.09895 A9 1.58601 -0.00013 0.00000 0.02842 0.02842 1.61444 A10 2.02063 -0.00064 0.00000 -0.00516 -0.00478 2.01586 A11 1.70965 -0.00036 0.00000 0.00900 0.01012 1.71977 A12 1.75968 0.00120 0.00000 -0.02323 -0.02475 1.73493 A13 2.07509 0.00027 0.00000 -0.00069 -0.00053 2.07456 A14 2.09545 -0.00038 0.00000 -0.00267 -0.00265 2.09280 A15 2.08527 0.00019 0.00000 0.00313 0.00285 2.08813 A16 2.08073 0.00041 0.00000 -0.00354 -0.00377 2.07696 A17 2.10008 -0.00088 0.00000 -0.00346 -0.00341 2.09667 A18 2.07627 0.00063 0.00000 0.00850 0.00852 2.08480 A19 1.93622 -0.00050 0.00000 0.00231 0.00231 1.93853 A20 1.85846 0.00006 0.00000 -0.00637 -0.00641 1.85205 A21 1.94860 0.00162 0.00000 0.00872 0.00872 1.95731 A22 1.84674 0.00152 0.00000 0.01999 0.02000 1.86674 A23 1.94988 -0.00040 0.00000 -0.00079 -0.00114 1.94873 A24 1.91888 -0.00234 0.00000 -0.02419 -0.02387 1.89501 A25 1.97835 -0.00073 0.00000 -0.01091 -0.01151 1.96684 A26 1.83881 0.00064 0.00000 0.01360 0.01385 1.85266 A27 1.96432 -0.00167 0.00000 -0.02304 -0.02281 1.94151 A28 1.89052 0.00002 0.00000 0.00584 0.00631 1.89683 A29 1.93069 0.00172 0.00000 0.01278 0.01236 1.94305 A30 1.85287 0.00007 0.00000 0.00391 0.00383 1.85670 A31 1.85810 0.00334 0.00000 0.01108 0.01073 1.86883 A32 2.29005 0.00030 0.00000 -0.00420 -0.00402 2.28603 A33 2.13497 -0.00362 0.00000 -0.00688 -0.00672 2.12824 A34 1.79305 0.00394 0.00000 -0.01973 -0.01906 1.77399 A35 1.86484 -0.00156 0.00000 0.01406 0.01111 1.87596 A36 1.51801 -0.00159 0.00000 0.01394 0.01568 1.53369 A37 1.88054 -0.00200 0.00000 -0.00476 -0.00407 1.87647 A38 2.07295 0.00072 0.00000 0.00577 0.00531 2.07827 A39 2.21742 0.00123 0.00000 -0.00622 -0.00628 2.21114 A40 1.84500 -0.00119 0.00000 0.01123 0.00772 1.85271 A41 1.57093 0.00438 0.00000 0.07074 0.07280 1.64373 A42 1.68032 -0.00184 0.00000 -0.04568 -0.04490 1.63542 A43 1.90355 -0.00231 0.00000 -0.01367 -0.01449 1.88906 A44 2.20365 0.00074 0.00000 -0.00439 -0.00390 2.19975 A45 2.08561 0.00125 0.00000 0.00755 0.00776 2.09337 A46 1.84387 0.00341 0.00000 0.01671 0.01699 1.86086 A47 2.28753 0.00077 0.00000 0.00172 0.00142 2.28896 A48 2.15098 -0.00412 0.00000 -0.01738 -0.01771 2.13327 A49 1.92891 -0.00226 0.00000 -0.00591 -0.00600 1.92291 D1 2.96256 0.00063 0.00000 0.00383 0.00322 2.96579 D2 0.06689 -0.00019 0.00000 -0.00428 -0.00424 0.06265 D3 -0.61909 0.00103 0.00000 0.00153 0.00132 -0.61777 D4 2.76842 0.00022 0.00000 -0.00659 -0.00614 2.76228 D5 1.12656 0.00179 0.00000 0.03360 0.03238 1.15894 D6 -1.76912 0.00097 0.00000 0.02549 0.02491 -1.74420 D7 2.87098 -0.00054 0.00000 -0.00853 -0.00888 2.86210 D8 -1.41080 0.00104 0.00000 0.01272 0.01235 -1.39845 D9 0.68374 -0.00085 0.00000 -0.01578 -0.01576 0.66798 D10 -0.69859 -0.00035 0.00000 -0.01072 -0.01076 -0.70935 D11 1.30282 0.00123 0.00000 0.01052 0.01047 1.31329 D12 -2.88583 -0.00066 0.00000 -0.01797 -0.01764 -2.90347 D13 1.13047 -0.00184 0.00000 -0.03077 -0.02996 1.10050 D14 3.13187 -0.00026 0.00000 -0.00952 -0.00873 3.12314 D15 -1.05677 -0.00216 0.00000 -0.03802 -0.03684 -1.09362 D16 -2.68123 0.00006 0.00000 -0.10496 -0.10512 -2.78635 D17 -0.70442 -0.00107 0.00000 -0.11338 -0.11371 -0.81813 D18 1.52799 -0.00057 0.00000 -0.11281 -0.11275 1.41524 D19 1.48358 0.00010 0.00000 -0.10016 -0.10031 1.38328 D20 -2.82280 -0.00102 0.00000 -0.10858 -0.10889 -2.93169 D21 -0.59038 -0.00053 0.00000 -0.10802 -0.10793 -0.69831 D22 -0.58640 -0.00054 0.00000 -0.09976 -0.09983 -0.68623 D23 1.39040 -0.00167 0.00000 -0.10818 -0.10842 1.28198 D24 -2.66037 -0.00117 0.00000 -0.10761 -0.10745 -2.76782 D25 -2.95547 -0.00056 0.00000 -0.00266 -0.00205 -2.95752 D26 -0.06432 -0.00017 0.00000 -0.00323 -0.00313 -0.06745 D27 0.58405 0.00029 0.00000 0.01485 0.01499 0.59904 D28 -2.80799 0.00068 0.00000 0.01427 0.01392 -2.79408 D29 -1.21431 -0.00097 0.00000 0.02429 0.02603 -1.18828 D30 1.67683 -0.00058 0.00000 0.02371 0.02496 1.70179 D31 -0.44696 -0.00032 0.00000 -0.02969 -0.02974 -0.47670 D32 1.61718 -0.00028 0.00000 -0.01984 -0.01957 1.59761 D33 -2.65452 -0.00066 0.00000 -0.01867 -0.01847 -2.67298 D34 3.07463 0.00019 0.00000 -0.01286 -0.01314 3.06148 D35 -1.14441 0.00022 0.00000 -0.00301 -0.00298 -1.14739 D36 0.86707 -0.00015 0.00000 -0.00185 -0.00187 0.86520 D37 1.25241 0.00015 0.00000 -0.00889 -0.00994 1.24247 D38 -2.96663 0.00019 0.00000 0.00096 0.00023 -2.96641 D39 -0.95515 -0.00019 0.00000 0.00213 0.00133 -0.95382 D40 1.31499 -0.00142 0.00000 -0.11677 -0.11689 1.19810 D41 -3.05116 -0.00264 0.00000 -0.10875 -0.10790 3.12413 D42 -0.96212 -0.00094 0.00000 -0.09505 -0.09535 -1.05747 D43 -2.85748 -0.00069 0.00000 -0.11609 -0.11604 -2.97352 D44 -0.94045 -0.00191 0.00000 -0.10806 -0.10705 -1.04749 D45 1.14859 -0.00021 0.00000 -0.09437 -0.09450 1.05409 D46 -0.79319 -0.00116 0.00000 -0.12496 -0.12463 -0.91782 D47 1.12385 -0.00237 0.00000 -0.11693 -0.11564 1.00821 D48 -3.07030 -0.00067 0.00000 -0.10324 -0.10309 3.10979 D49 -0.04033 0.00002 0.00000 0.00478 0.00511 -0.03522 D50 2.85872 0.00061 0.00000 0.01112 0.01084 2.86956 D51 -2.93296 -0.00028 0.00000 0.00620 0.00698 -2.92598 D52 -0.03391 0.00030 0.00000 0.01254 0.01272 -0.02119 D53 -0.15703 0.00080 0.00000 0.02844 0.02852 -0.12852 D54 -2.19098 0.00042 0.00000 0.01423 0.01410 -2.17688 D55 2.06818 -0.00062 0.00000 -0.00091 -0.00125 2.06693 D56 -2.33669 0.00053 0.00000 0.01936 0.01964 -2.31705 D57 1.91255 0.00015 0.00000 0.00514 0.00522 1.91777 D58 -0.11147 -0.00089 0.00000 -0.01000 -0.01013 -0.12160 D59 1.90160 0.00038 0.00000 0.01042 0.01071 1.91231 D60 -0.13235 0.00000 0.00000 -0.00379 -0.00371 -0.13606 D61 -2.15636 -0.00104 0.00000 -0.01893 -0.01906 -2.17543 D62 1.97087 0.00012 0.00000 -0.00684 -0.00926 1.96160 D63 0.00561 0.00088 0.00000 -0.01204 -0.01184 -0.00623 D64 -2.67910 0.00067 0.00000 -0.00015 -0.00039 -2.67950 D65 -1.15735 -0.00093 0.00000 -0.00694 -0.00884 -1.16619 D66 -3.12260 -0.00018 0.00000 -0.01214 -0.01142 -3.13402 D67 0.47587 -0.00039 0.00000 -0.00026 0.00002 0.47590 D68 0.07934 -0.00158 0.00000 -0.00518 -0.00573 0.07361 D69 -3.07416 -0.00061 0.00000 -0.00508 -0.00609 -3.08026 D70 -0.33090 0.00093 0.00000 0.12017 0.12123 -0.20968 D71 -1.99922 -0.00274 0.00000 0.04216 0.04253 -1.95668 D72 1.59441 -0.00221 0.00000 0.06523 0.06496 1.65937 D73 1.58546 0.00383 0.00000 0.10196 0.10271 1.68818 D74 -0.08285 0.00017 0.00000 0.02396 0.02402 -0.05883 D75 -2.77241 0.00070 0.00000 0.04703 0.04645 -2.72596 D76 -2.06192 0.00377 0.00000 0.09293 0.09415 -1.96777 D77 2.55296 0.00011 0.00000 0.01493 0.01545 2.56841 D78 -0.13661 0.00064 0.00000 0.03800 0.03788 -0.09873 D79 -1.73130 -0.00090 0.00000 -0.06208 -0.05942 -1.79072 D80 1.36716 0.00082 0.00000 -0.03455 -0.03209 1.33506 D81 0.13011 -0.00082 0.00000 -0.02603 -0.02667 0.10344 D82 -3.05462 0.00090 0.00000 0.00150 0.00066 -3.05396 D83 2.85510 -0.00137 0.00000 -0.05037 -0.05050 2.80460 D84 -0.32963 0.00035 0.00000 -0.02284 -0.02317 -0.35280 D85 -0.12682 0.00142 0.00000 0.01751 0.01843 -0.10839 D86 3.05365 -0.00027 0.00000 -0.00781 -0.00638 3.04727 Item Value Threshold Converged? Maximum Force 0.008903 0.000450 NO RMS Force 0.001765 0.000300 NO Maximum Displacement 0.289092 0.001800 NO RMS Displacement 0.079029 0.001200 NO Predicted change in Energy=-2.889472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105977 1.386186 -0.048889 2 6 0 -0.980248 -1.330578 0.062455 3 6 0 -1.933071 -0.741939 -0.730617 4 6 0 -1.982370 0.649796 -0.803248 5 1 0 -1.023506 2.443758 -0.216377 6 1 0 -0.810816 -2.389380 0.006013 7 1 0 -2.466397 -1.330238 -1.452350 8 1 0 -2.538097 1.117528 -1.593106 9 6 0 -0.715966 0.881920 1.326572 10 1 0 0.167539 1.387435 1.689598 11 1 0 -1.530862 1.153824 1.989223 12 6 0 -0.546140 -0.666969 1.358097 13 1 0 -1.187829 -1.071183 2.133931 14 1 0 0.460789 -0.945475 1.620950 15 6 0 1.816596 1.018732 -0.145649 16 6 0 0.760192 0.717448 -1.143308 17 6 0 0.693747 -0.652990 -1.276118 18 6 0 1.755807 -1.252889 -0.433048 19 8 0 2.335493 -0.204975 0.284655 20 1 0 0.533179 1.440404 -1.890485 21 1 0 0.324483 -1.182493 -2.121275 22 8 0 2.211679 2.057374 0.284771 23 8 0 2.110990 -2.382888 -0.305881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.721950 0.000000 3 C 2.382804 1.372345 0.000000 4 C 1.370910 2.382345 1.394500 0.000000 5 H 1.073923 3.784868 3.352672 2.117105 0.000000 6 H 3.787484 1.073758 2.125122 3.356193 4.842924 7 H 3.346552 2.122092 1.073048 2.139194 4.225234 8 H 2.123147 3.340808 2.137185 1.073071 2.438904 9 C 1.516010 2.561831 2.889687 2.488733 2.216892 10 H 2.155036 3.369362 3.847628 3.373500 2.483375 11 H 2.094856 3.191843 3.339644 2.873291 2.604998 12 C 2.551171 1.519051 2.508371 2.909989 3.519015 13 H 3.287866 2.097948 2.978158 3.495723 4.231520 14 H 3.267991 2.157267 3.361824 3.793501 4.131078 15 C 2.947170 3.658538 4.183557 3.873072 3.178345 16 C 2.264409 2.945744 3.090920 2.764392 2.649703 17 C 2.983846 2.247924 2.684335 3.013712 3.696195 18 C 3.911790 2.781647 3.735965 4.210846 4.629981 19 O 3.806147 3.508632 4.420379 4.534104 4.306935 20 H 2.466018 3.712516 3.491462 2.852215 2.496522 21 H 3.597097 2.548123 2.687855 3.227390 4.312239 22 O 3.401274 4.660047 5.103540 4.555777 3.296493 23 O 4.961939 3.286150 4.384922 5.118607 5.755831 6 7 8 9 10 6 H 0.000000 7 H 2.447357 0.000000 8 H 4.223635 2.452858 0.000000 9 C 3.529062 3.959805 3.449665 0.000000 10 H 4.249232 4.918862 4.262565 1.080701 0.000000 11 H 4.123819 4.346288 3.721414 1.084939 1.740378 12 C 2.205648 3.467842 3.982703 1.558490 2.199956 13 H 2.531367 3.816184 4.528188 2.165431 2.842403 14 H 2.511944 4.261647 4.855868 2.193350 2.352271 15 C 4.305987 5.056595 4.590015 2.932579 2.494687 16 C 3.666250 3.833980 3.352774 2.882083 2.970771 17 C 2.631087 3.236701 3.698653 3.334252 3.638091 18 C 2.841116 4.344188 5.040062 3.709897 3.741596 19 O 3.840381 5.228915 5.387660 3.402695 3.034742 20 H 4.479986 4.106809 3.102487 3.495958 3.599096 21 H 2.696448 2.873726 3.709910 4.151142 4.599121 22 O 5.383939 6.031410 5.193275 3.322371 2.569216 23 O 2.938412 4.834763 5.960191 4.616877 4.687673 11 12 13 14 15 11 H 0.000000 12 C 2.164090 0.000000 13 H 2.255940 1.084929 0.000000 14 H 2.917080 1.077294 1.731154 0.000000 15 C 3.972581 3.268847 4.311705 2.969376 0.000000 16 C 3.905395 3.143270 4.211210 3.239766 1.483942 17 C 4.344642 2.911461 3.917097 2.921100 2.309417 18 C 4.739395 2.974973 3.909910 2.447547 2.290537 19 O 4.438534 3.109586 4.072338 2.418376 1.397095 20 H 4.403922 4.019855 5.046371 4.245920 2.206675 21 H 5.079062 3.623504 4.517328 3.752200 3.312837 22 O 4.210484 4.022393 4.976336 3.723989 1.191692 23 O 5.571259 3.574009 4.307605 2.915819 3.418094 16 17 18 19 20 16 C 0.000000 17 C 1.378461 0.000000 18 C 2.319041 1.482774 0.000000 19 O 2.317653 2.309126 1.396159 0.000000 20 H 1.064177 2.187585 3.297388 3.269073 0.000000 21 H 2.180834 1.063493 2.214441 3.284539 2.641289 22 O 2.437545 3.476574 3.417737 2.265734 2.815981 23 O 3.483967 2.437721 1.191312 2.267695 4.429223 21 22 23 21 H 0.000000 22 O 4.455031 0.000000 23 O 2.815707 4.480506 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 1.625528 -1.203955 -0.152432 2 6 0 1.129728 1.420581 0.371976 3 6 0 2.149627 1.096282 -0.487074 4 6 0 2.388558 -0.247863 -0.771355 5 1 0 1.687650 -2.224404 -0.481271 6 1 0 0.816635 2.442413 0.475842 7 1 0 2.593283 1.855720 -1.101772 8 1 0 2.998575 -0.508386 -1.614854 9 6 0 1.178000 -0.975258 1.277849 10 1 0 0.374092 -1.646133 1.545381 11 1 0 2.026205 -1.232430 1.903552 12 6 0 0.797931 0.512608 1.543731 13 1 0 1.382655 0.876127 2.382196 14 1 0 -0.236130 0.607642 1.830523 15 6 0 -1.320336 -1.227288 -0.237018 16 6 0 -0.320817 -0.635064 -1.160228 17 6 0 -0.443351 0.735618 -1.080405 18 6 0 -1.572714 1.048372 -0.171922 19 8 0 -1.999400 -0.166565 0.367641 20 1 0 -0.001236 -1.196681 -2.005762 21 1 0 -0.154864 1.434179 -1.828607 22 8 0 -1.567066 -2.363799 0.022972 23 8 0 -2.078506 2.086333 0.121394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2101390 0.8908727 0.6795314 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 823.1096877888 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= 2.88D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998884 0.032885 0.000781 0.033889 Ang= 5.41 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) = -605.602798125 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001124667 0.000130964 -0.000985265 2 6 0.000923150 -0.000356351 -0.001700853 3 6 -0.000553712 -0.000082401 0.000445703 4 6 -0.000315687 0.000989491 -0.000702496 5 1 0.000233631 -0.000007019 0.001057009 6 1 -0.000113069 -0.000324709 -0.000781721 7 1 -0.000072865 0.000044104 -0.000040433 8 1 -0.000126763 -0.000107686 -0.000049074 9 6 0.000419844 -0.000043707 0.000806755 10 1 -0.001078597 -0.000415427 -0.000299599 11 1 0.000474054 0.000387563 0.000450124 12 6 -0.000071477 -0.000329379 0.000005321 13 1 0.000121863 0.000357383 -0.000136370 14 1 0.000474157 0.000346291 0.000727234 15 6 -0.000090912 0.000458977 -0.000262962 16 6 -0.000359594 -0.002335668 -0.001018757 17 6 0.000584409 0.003046673 0.002971995 18 6 0.000572871 -0.000149131 -0.000428751 19 8 -0.001339709 -0.000268048 -0.000406829 20 1 -0.000997373 -0.000611577 0.000111407 21 1 0.000751311 -0.000840935 0.000477884 22 8 -0.000009031 -0.000221506 -0.000218126 23 8 -0.000551168 0.000332099 -0.000022196 ------------------------------------------------------------------- Cartesian Forces: Max 0.003046673 RMS 0.000811655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002153248 RMS 0.000386889 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 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 --- -0.06494 0.00085 0.00497 0.00917 0.01149 Eigenvalues --- 0.01679 0.01761 0.01786 0.02073 0.02393 Eigenvalues --- 0.02726 0.03116 0.03182 0.03572 0.04202 Eigenvalues --- 0.04766 0.05197 0.05382 0.05489 0.06020 Eigenvalues --- 0.06321 0.06968 0.07197 0.07484 0.08005 Eigenvalues --- 0.08611 0.08741 0.09552 0.10111 0.10510 Eigenvalues --- 0.11538 0.12871 0.13364 0.14582 0.15467 Eigenvalues --- 0.16126 0.20411 0.23121 0.24066 0.24932 Eigenvalues --- 0.25887 0.27597 0.28455 0.29453 0.30856 Eigenvalues --- 0.33517 0.35707 0.35827 0.35846 0.35886 Eigenvalues --- 0.35911 0.36000 0.36053 0.36236 0.37051 Eigenvalues --- 0.37074 0.42623 0.45235 0.49225 0.57940 Eigenvalues --- 0.59222 1.10360 1.112061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 D75 R9 R1 1 0.55138 0.53552 -0.16696 0.16067 -0.15948 D77 D84 R20 D67 D3 1 0.14201 0.14170 -0.14169 -0.13385 0.12275 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02557 -0.15948 -0.00080 -0.06494 2 R2 0.00078 -0.00065 0.00149 0.00085 3 R3 -0.00108 0.01480 -0.00131 0.00497 4 R4 -0.43169 0.53552 -0.00006 0.00917 5 R5 0.01900 -0.11681 0.00010 0.01149 6 R6 0.00080 0.00060 -0.00009 0.01679 7 R7 0.00622 -0.00203 0.00013 0.01761 8 R8 -0.43308 0.55138 -0.00013 0.01786 9 R9 -0.21740 0.16067 0.00012 0.02073 10 R10 -0.00024 0.00090 -0.00007 0.02393 11 R11 -0.00024 0.00230 0.00054 0.02726 12 R12 0.00034 -0.00160 -0.00004 0.03116 13 R13 -0.00047 0.00030 -0.00002 0.03182 14 R14 -0.24559 -0.00957 -0.00042 0.03572 15 R15 -0.00047 0.00066 0.00006 0.04202 16 R16 0.00079 -0.00263 0.00030 0.04766 17 R17 0.00406 0.00828 -0.00020 0.05197 18 R18 0.06431 -0.00382 -0.00058 0.05382 19 R19 -0.00031 -0.00952 0.00023 0.05489 20 R20 0.00940 -0.14169 0.00005 0.06020 21 R21 0.00222 -0.00439 0.00045 0.06321 22 R22 -0.00081 0.01104 -0.00037 0.06968 23 R23 0.00231 -0.00442 -0.00037 0.07197 24 R24 0.06116 -0.00481 0.00045 0.07484 25 R25 -0.00025 -0.00956 0.00031 0.08005 26 A1 0.05189 0.00935 0.00049 0.08611 27 A2 -0.13740 0.03501 0.00038 0.08741 28 A3 -0.00148 -0.04487 0.00014 0.09552 29 A4 0.05354 0.00650 -0.00033 0.10111 30 A5 0.04571 -0.02648 0.00044 0.10510 31 A6 0.02783 -0.04619 -0.00041 0.11538 32 A7 0.05751 0.00806 0.00031 0.12871 33 A8 -0.13986 0.02785 0.00081 0.13364 34 A9 0.00223 -0.04488 -0.00091 0.14582 35 A10 0.05121 0.00830 -0.00054 0.15467 36 A11 0.04388 -0.01663 0.00023 0.16126 37 A12 0.03002 -0.04839 0.00020 0.20411 38 A13 0.04408 0.01248 -0.00028 0.23121 39 A14 -0.00582 0.00897 0.00124 0.24066 40 A15 -0.03754 -0.02084 0.00022 0.24932 41 A16 0.04986 0.01279 0.00024 0.25887 42 A17 -0.00901 0.00733 0.00195 0.27597 43 A18 -0.04062 -0.01752 -0.00034 0.28455 44 A19 -0.00400 0.00886 -0.00018 0.29453 45 A20 0.00506 -0.01380 -0.00157 0.30856 46 A21 0.04487 0.02551 0.00068 0.33517 47 A22 -0.00083 -0.00627 0.00127 0.35707 48 A23 -0.03805 -0.00673 -0.00024 0.35827 49 A24 -0.00703 -0.01010 0.00009 0.35846 50 A25 0.05387 0.00831 -0.00006 0.35886 51 A26 -0.00420 -0.00688 -0.00052 0.35911 52 A27 -0.00108 0.00525 -0.00034 0.36000 53 A28 -0.00630 -0.00406 0.00023 0.36053 54 A29 -0.04472 0.00600 -0.00015 0.36236 55 A30 0.00135 -0.01078 0.00005 0.37051 56 A31 -0.05906 0.00331 -0.00002 0.37074 57 A32 0.00430 0.01424 0.00080 0.42623 58 A33 0.05355 -0.01714 0.00052 0.45235 59 A34 0.02814 -0.04204 0.00018 0.49225 60 A35 0.03158 -0.01446 -0.00044 0.57940 61 A36 0.03346 -0.08699 -0.00155 0.59222 62 A37 0.02537 0.01749 -0.00014 1.10360 63 A38 -0.12806 0.02315 -0.00059 1.11206 64 A39 0.04853 0.03466 0.000001000.00000 65 A40 0.03593 -0.01146 0.000001000.00000 66 A41 0.02652 -0.02703 0.000001000.00000 67 A42 0.03137 -0.09551 0.000001000.00000 68 A43 0.03472 0.01097 0.000001000.00000 69 A44 0.04190 0.03357 0.000001000.00000 70 A45 -0.12856 0.02216 0.000001000.00000 71 A46 -0.06509 0.00738 0.000001000.00000 72 A47 0.00730 0.01104 0.000001000.00000 73 A48 0.05646 -0.01816 0.000001000.00000 74 A49 0.04453 -0.03385 0.000001000.00000 75 D1 0.00925 -0.00573 0.000001000.00000 76 D2 0.01365 -0.01560 0.000001000.00000 77 D3 -0.05725 0.12275 0.000001000.00000 78 D4 -0.05285 0.11289 0.000001000.00000 79 D5 -0.05606 0.05030 0.000001000.00000 80 D6 -0.05166 0.04044 0.000001000.00000 81 D7 0.02417 -0.08801 0.000001000.00000 82 D8 0.02403 -0.09878 0.000001000.00000 83 D9 0.04325 -0.10556 0.000001000.00000 84 D10 -0.03916 0.03740 0.000001000.00000 85 D11 -0.03930 0.02663 0.000001000.00000 86 D12 -0.02007 0.01986 0.000001000.00000 87 D13 0.04229 -0.01670 0.000001000.00000 88 D14 0.04216 -0.02748 0.000001000.00000 89 D15 0.06138 -0.03425 0.000001000.00000 90 D16 -0.00705 0.00363 0.000001000.00000 91 D17 0.04431 -0.00014 0.000001000.00000 92 D18 0.11477 0.00173 0.000001000.00000 93 D19 -0.07008 0.01045 0.000001000.00000 94 D20 -0.01872 0.00668 0.000001000.00000 95 D21 0.05174 0.00855 0.000001000.00000 96 D22 -0.14305 0.02117 0.000001000.00000 97 D23 -0.09169 0.01740 0.000001000.00000 98 D24 -0.02123 0.01927 0.000001000.00000 99 D25 -0.01220 0.01774 0.000001000.00000 100 D26 -0.01439 0.01742 0.000001000.00000 101 D27 0.06194 -0.10641 0.000001000.00000 102 D28 0.05976 -0.10673 0.000001000.00000 103 D29 0.04965 -0.02734 0.000001000.00000 104 D30 0.04746 -0.02766 0.000001000.00000 105 D31 -0.05945 0.10536 0.000001000.00000 106 D32 -0.03959 0.10069 0.000001000.00000 107 D33 -0.04092 0.08666 0.000001000.00000 108 D34 0.00728 -0.01296 0.000001000.00000 109 D35 0.02713 -0.01763 0.000001000.00000 110 D36 0.02581 -0.03166 0.000001000.00000 111 D37 -0.07396 0.02951 0.000001000.00000 112 D38 -0.05411 0.02484 0.000001000.00000 113 D39 -0.05543 0.01081 0.000001000.00000 114 D40 -0.07598 0.01712 0.000001000.00000 115 D41 -0.02369 0.01752 0.000001000.00000 116 D42 -0.14650 0.02498 0.000001000.00000 117 D43 -0.01062 0.01397 0.000001000.00000 118 D44 0.04167 0.01437 0.000001000.00000 119 D45 -0.08115 0.02184 0.000001000.00000 120 D46 0.06233 0.00579 0.000001000.00000 121 D47 0.11461 0.00619 0.000001000.00000 122 D48 -0.00820 0.01366 0.000001000.00000 123 D49 0.00348 -0.00991 0.000001000.00000 124 D50 0.00338 0.00329 0.000001000.00000 125 D51 0.00104 -0.01396 0.000001000.00000 126 D52 0.00094 -0.00075 0.000001000.00000 127 D53 0.00310 0.00033 0.000001000.00000 128 D54 -0.01980 0.00650 0.000001000.00000 129 D55 0.00817 0.01865 0.000001000.00000 130 D56 0.00332 -0.02599 0.000001000.00000 131 D57 -0.01958 -0.01982 0.000001000.00000 132 D58 0.00839 -0.00767 0.000001000.00000 133 D59 0.03109 -0.00805 0.000001000.00000 134 D60 0.00819 -0.00188 0.000001000.00000 135 D61 0.03616 0.01027 0.000001000.00000 136 D62 -0.06223 0.02133 0.000001000.00000 137 D63 -0.11829 0.04913 0.000001000.00000 138 D64 -0.03851 -0.09884 0.000001000.00000 139 D65 0.04125 -0.01369 0.000001000.00000 140 D66 -0.01481 0.01411 0.000001000.00000 141 D67 0.06497 -0.13385 0.000001000.00000 142 D68 0.19268 -0.06573 0.000001000.00000 143 D69 0.10026 -0.03429 0.000001000.00000 144 D70 0.00192 -0.00005 0.000001000.00000 145 D71 -0.05366 0.03052 0.000001000.00000 146 D72 0.09670 -0.12049 0.000001000.00000 147 D73 0.05897 -0.04652 0.000001000.00000 148 D74 0.00339 -0.01596 0.000001000.00000 149 D75 0.15375 -0.16696 0.000001000.00000 150 D76 -0.09082 0.11145 0.000001000.00000 151 D77 -0.14640 0.14201 0.000001000.00000 152 D78 0.00396 -0.00899 0.000001000.00000 153 D79 0.05265 -0.00128 0.000001000.00000 154 D80 -0.04600 0.01789 0.000001000.00000 155 D81 0.10745 -0.02154 0.000001000.00000 156 D82 0.00880 -0.00237 0.000001000.00000 157 D83 0.01873 0.12253 0.000001000.00000 158 D84 -0.07991 0.14170 0.000001000.00000 159 D85 -0.18727 0.05725 0.000001000.00000 160 D86 -0.09905 0.03989 0.000001000.00000 RFO step: Lambda0=9.907486629D-06 Lambda=-1.37658585D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08031110 RMS(Int)= 0.00239481 Iteration 2 RMS(Cart)= 0.00312151 RMS(Int)= 0.00074233 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00074232 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59064 0.00039 0.00000 -0.00408 -0.00381 2.58683 R2 2.02942 -0.00015 0.00000 -0.00093 -0.00093 2.02849 R3 2.86484 0.00051 0.00000 0.00609 0.00605 2.87089 R4 4.27911 -0.00055 0.00000 0.04200 0.04187 4.32099 R5 2.59336 0.00043 0.00000 -0.00214 -0.00182 2.59154 R6 2.02911 0.00034 0.00000 0.00206 0.00206 2.03117 R7 2.87059 0.00111 0.00000 0.00843 0.00833 2.87892 R8 4.24796 -0.00117 0.00000 -0.02822 -0.02834 4.21962 R9 2.63522 0.00043 0.00000 0.01014 0.01074 2.64597 R10 2.02777 0.00004 0.00000 0.00038 0.00038 2.02814 R11 2.02781 0.00005 0.00000 0.00050 0.00050 2.02831 R12 2.04223 -0.00118 0.00000 -0.00919 -0.00919 2.03304 R13 2.05024 0.00002 0.00000 0.00006 0.00006 2.05030 R14 2.94512 -0.00001 0.00000 0.00020 0.00001 2.94513 R15 2.05022 -0.00030 0.00000 -0.00194 -0.00194 2.04828 R16 2.03579 0.00053 0.00000 0.00432 0.00432 2.04011 R17 2.80424 -0.00065 0.00000 -0.01114 -0.01117 2.79307 R18 2.64013 -0.00036 0.00000 0.00233 0.00224 2.64236 R19 2.25197 -0.00027 0.00000 -0.00139 -0.00139 2.25058 R20 2.60491 -0.00215 0.00000 -0.02118 -0.02152 2.58339 R21 2.01100 -0.00028 0.00000 -0.00351 -0.00351 2.00749 R22 2.80204 -0.00097 0.00000 -0.00572 -0.00564 2.79639 R23 2.00971 -0.00022 0.00000 -0.00121 -0.00121 2.00851 R24 2.63836 -0.00091 0.00000 -0.00571 -0.00573 2.63263 R25 2.25125 -0.00048 0.00000 -0.00112 -0.00112 2.25014 A1 2.08547 0.00002 0.00000 0.01148 0.01153 2.09700 A2 2.07720 0.00031 0.00000 0.01162 0.01153 2.08873 A3 1.67324 -0.00016 0.00000 -0.02718 -0.02772 1.64552 A4 2.03679 -0.00038 0.00000 -0.01389 -0.01396 2.02282 A5 1.72355 0.00041 0.00000 -0.00117 0.00009 1.72365 A6 1.69941 -0.00014 0.00000 0.00774 0.00694 1.70634 A7 2.09686 -0.00011 0.00000 -0.00313 -0.00287 2.09399 A8 2.09895 -0.00015 0.00000 -0.01257 -0.01268 2.08627 A9 1.61444 0.00036 0.00000 0.02510 0.02423 1.63866 A10 2.01586 0.00028 0.00000 0.01069 0.01061 2.02646 A11 1.71977 -0.00002 0.00000 -0.01595 -0.01479 1.70498 A12 1.73493 -0.00042 0.00000 0.00200 0.00159 1.73652 A13 2.07456 -0.00007 0.00000 0.00284 0.00229 2.07684 A14 2.09280 0.00011 0.00000 0.00163 0.00186 2.09466 A15 2.08813 -0.00009 0.00000 -0.00627 -0.00611 2.08202 A16 2.07696 -0.00016 0.00000 -0.00090 -0.00147 2.07549 A17 2.09667 0.00026 0.00000 0.00165 0.00195 2.09862 A18 2.08480 -0.00012 0.00000 -0.00312 -0.00301 2.08179 A19 1.93853 0.00014 0.00000 0.00072 0.00114 1.93967 A20 1.85205 0.00013 0.00000 0.00729 0.00760 1.85965 A21 1.95731 -0.00026 0.00000 0.00407 0.00279 1.96010 A22 1.86674 -0.00030 0.00000 -0.01947 -0.01964 1.84710 A23 1.94873 -0.00004 0.00000 -0.00128 -0.00132 1.94742 A24 1.89501 0.00035 0.00000 0.00813 0.00886 1.90387 A25 1.96684 0.00015 0.00000 0.00378 0.00254 1.96938 A26 1.85266 0.00014 0.00000 -0.00357 -0.00325 1.84941 A27 1.94151 0.00037 0.00000 0.01671 0.01717 1.95868 A28 1.89683 -0.00016 0.00000 -0.00800 -0.00721 1.88963 A29 1.94305 -0.00048 0.00000 -0.00548 -0.00565 1.93740 A30 1.85670 -0.00001 0.00000 -0.00458 -0.00481 1.85190 A31 1.86883 -0.00029 0.00000 -0.00831 -0.00867 1.86016 A32 2.28603 0.00012 0.00000 0.00635 0.00655 2.29257 A33 2.12824 0.00017 0.00000 0.00193 0.00209 2.13034 A34 1.77399 -0.00058 0.00000 -0.06758 -0.06618 1.70781 A35 1.87596 0.00057 0.00000 0.00207 -0.00131 1.87465 A36 1.53369 -0.00014 0.00000 0.00384 0.00568 1.53937 A37 1.87647 -0.00004 0.00000 0.00798 0.00778 1.88425 A38 2.07827 0.00018 0.00000 0.01706 0.01604 2.09431 A39 2.21114 -0.00008 0.00000 0.00390 0.00346 2.21460 A40 1.85271 0.00025 0.00000 0.02574 0.02248 1.87519 A41 1.64373 -0.00025 0.00000 0.01665 0.01807 1.66180 A42 1.63542 -0.00021 0.00000 -0.03802 -0.03687 1.59855 A43 1.88906 0.00067 0.00000 0.00213 0.00217 1.89123 A44 2.19975 -0.00001 0.00000 0.01218 0.01253 2.21228 A45 2.09337 -0.00059 0.00000 -0.01505 -0.01522 2.07815 A46 1.86086 -0.00043 0.00000 -0.00500 -0.00528 1.85557 A47 2.28896 -0.00012 0.00000 -0.00206 -0.00195 2.28701 A48 2.13327 0.00055 0.00000 0.00686 0.00692 2.14019 A49 1.92291 0.00005 0.00000 0.00076 0.00054 1.92345 D1 2.96579 -0.00003 0.00000 -0.01080 -0.01137 2.95441 D2 0.06265 0.00010 0.00000 0.00086 0.00075 0.06340 D3 -0.61777 -0.00023 0.00000 0.00868 0.00876 -0.60901 D4 2.76228 -0.00010 0.00000 0.02035 0.02088 2.78316 D5 1.15894 -0.00042 0.00000 0.00428 0.00281 1.16175 D6 -1.74420 -0.00029 0.00000 0.01595 0.01493 -1.72927 D7 2.86210 0.00009 0.00000 -0.06267 -0.06309 2.79901 D8 -1.39845 -0.00012 0.00000 -0.08125 -0.08150 -1.47995 D9 0.66798 0.00024 0.00000 -0.06466 -0.06438 0.60360 D10 -0.70935 -0.00002 0.00000 -0.03761 -0.03774 -0.74709 D11 1.31329 -0.00023 0.00000 -0.05619 -0.05616 1.25713 D12 -2.90347 0.00013 0.00000 -0.03960 -0.03904 -2.94250 D13 1.10050 0.00028 0.00000 -0.03826 -0.03747 1.06303 D14 3.12314 0.00007 0.00000 -0.05684 -0.05589 3.06726 D15 -1.09362 0.00043 0.00000 -0.04025 -0.03877 -1.13238 D16 -2.78635 -0.00042 0.00000 -0.09857 -0.09824 -2.88459 D17 -0.81813 -0.00051 0.00000 -0.11793 -0.11725 -0.93538 D18 1.41524 -0.00053 0.00000 -0.11193 -0.11171 1.30354 D19 1.38328 -0.00049 0.00000 -0.10362 -0.10366 1.27961 D20 -2.93169 -0.00058 0.00000 -0.12297 -0.12267 -3.05436 D21 -0.69831 -0.00060 0.00000 -0.11698 -0.11713 -0.81544 D22 -0.68623 -0.00016 0.00000 -0.09083 -0.09089 -0.77713 D23 1.28198 -0.00024 0.00000 -0.11019 -0.10990 1.17208 D24 -2.76782 -0.00027 0.00000 -0.10419 -0.10436 -2.87218 D25 -2.95752 0.00025 0.00000 0.00150 0.00199 -2.95553 D26 -0.06745 0.00002 0.00000 -0.00746 -0.00750 -0.07495 D27 0.59904 0.00014 0.00000 0.01286 0.01285 0.61189 D28 -2.79408 -0.00009 0.00000 0.00391 0.00336 -2.79072 D29 -1.18828 0.00043 0.00000 -0.00254 -0.00122 -1.18949 D30 1.70179 0.00020 0.00000 -0.01149 -0.01071 1.69108 D31 -0.47670 -0.00014 0.00000 -0.06803 -0.06815 -0.54486 D32 1.59761 -0.00015 0.00000 -0.07795 -0.07759 1.52002 D33 -2.67298 0.00010 0.00000 -0.07698 -0.07647 -2.74946 D34 3.06148 -0.00017 0.00000 -0.05433 -0.05489 3.00659 D35 -1.14739 -0.00018 0.00000 -0.06425 -0.06433 -1.21172 D36 0.86520 0.00007 0.00000 -0.06328 -0.06321 0.80199 D37 1.24247 0.00000 0.00000 -0.04025 -0.04185 1.20062 D38 -2.96641 -0.00002 0.00000 -0.05017 -0.05128 -3.01769 D39 -0.95382 0.00023 0.00000 -0.04920 -0.05017 -1.00398 D40 1.19810 -0.00055 0.00000 -0.11208 -0.11267 1.08543 D41 3.12413 0.00012 0.00000 -0.09946 -0.09943 3.02470 D42 -1.05747 -0.00053 0.00000 -0.11736 -0.11743 -1.17490 D43 -2.97352 -0.00059 0.00000 -0.11247 -0.11299 -3.08651 D44 -1.04749 0.00008 0.00000 -0.09985 -0.09975 -1.14724 D45 1.05409 -0.00057 0.00000 -0.11775 -0.11775 0.93634 D46 -0.91782 -0.00041 0.00000 -0.10503 -0.10543 -1.02325 D47 1.00821 0.00026 0.00000 -0.09241 -0.09218 0.91602 D48 3.10979 -0.00039 0.00000 -0.11030 -0.11019 2.99961 D49 -0.03522 -0.00012 0.00000 0.01557 0.01539 -0.01983 D50 2.86956 -0.00020 0.00000 0.00464 0.00407 2.87364 D51 -2.92598 0.00008 0.00000 0.02334 0.02366 -2.90232 D52 -0.02119 0.00000 0.00000 0.01241 0.01234 -0.00885 D53 -0.12852 0.00004 0.00000 0.08880 0.08875 -0.03976 D54 -2.17688 -0.00013 0.00000 0.09613 0.09590 -2.08098 D55 2.06693 0.00026 0.00000 0.10974 0.10924 2.17617 D56 -2.31705 0.00009 0.00000 0.08569 0.08610 -2.23095 D57 1.91777 -0.00008 0.00000 0.09302 0.09325 2.01102 D58 -0.12160 0.00031 0.00000 0.10662 0.10659 -0.01501 D59 1.91231 0.00026 0.00000 0.10523 0.10544 2.01775 D60 -0.13606 0.00009 0.00000 0.11256 0.11259 -0.02347 D61 -2.17543 0.00048 0.00000 0.12617 0.12593 -2.04950 D62 1.96160 0.00018 0.00000 -0.06606 -0.06814 1.89346 D63 -0.00623 -0.00019 0.00000 -0.04223 -0.04172 -0.04795 D64 -2.67950 -0.00028 0.00000 -0.09603 -0.09645 -2.77594 D65 -1.16619 0.00026 0.00000 -0.06345 -0.06520 -1.23139 D66 -3.13402 -0.00011 0.00000 -0.03962 -0.03878 3.11038 D67 0.47590 -0.00020 0.00000 -0.09342 -0.09351 0.38239 D68 0.07361 0.00029 0.00000 0.04499 0.04415 0.11776 D69 -3.08026 0.00022 0.00000 0.04272 0.04160 -3.03866 D70 -0.20968 0.00050 0.00000 0.12524 0.12576 -0.08391 D71 -1.95668 0.00044 0.00000 0.09606 0.09589 -1.86079 D72 1.65937 0.00042 0.00000 0.10243 0.10188 1.76124 D73 1.68818 0.00007 0.00000 0.05282 0.05357 1.74175 D74 -0.05883 0.00001 0.00000 0.02364 0.02370 -0.03512 D75 -2.72596 -0.00001 0.00000 0.03001 0.02968 -2.69628 D76 -1.96777 0.00026 0.00000 0.11664 0.11766 -1.85010 D77 2.56841 0.00020 0.00000 0.08745 0.08780 2.65621 D78 -0.09873 0.00017 0.00000 0.09382 0.09378 -0.00495 D79 -1.79072 -0.00014 0.00000 -0.03126 -0.02890 -1.81963 D80 1.33506 -0.00043 0.00000 -0.04623 -0.04428 1.29079 D81 0.10344 0.00016 0.00000 0.00285 0.00251 0.10595 D82 -3.05396 -0.00013 0.00000 -0.01212 -0.01286 -3.06682 D83 2.80460 0.00034 0.00000 0.00527 0.00547 2.81006 D84 -0.35280 0.00005 0.00000 -0.00970 -0.00991 -0.36271 D85 -0.10839 -0.00024 0.00000 -0.03041 -0.02973 -0.13812 D86 3.04727 0.00002 0.00000 -0.01699 -0.01587 3.03140 Item Value Threshold Converged? Maximum Force 0.002153 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.331386 0.001800 NO RMS Displacement 0.080356 0.001200 NO Predicted change in Energy=-9.991672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.080133 1.380799 -0.009552 2 6 0 -0.997551 -1.344764 0.017231 3 6 0 -1.938639 -0.715160 -0.756490 4 6 0 -1.972679 0.684429 -0.779159 5 1 0 -0.969904 2.440849 -0.137606 6 1 0 -0.841957 -2.403671 -0.081796 7 1 0 -2.470954 -1.265592 -1.508503 8 1 0 -2.523879 1.183617 -1.553135 9 6 0 -0.661584 0.828647 1.342462 10 1 0 0.261120 1.271763 1.673666 11 1 0 -1.415701 1.148612 2.053861 12 6 0 -0.584177 -0.727915 1.347476 13 1 0 -1.289661 -1.100813 2.081016 14 1 0 0.389292 -1.065924 1.669350 15 6 0 1.784353 1.093402 -0.229365 16 6 0 0.745849 0.694288 -1.202397 17 6 0 0.714247 -0.671635 -1.248712 18 6 0 1.763306 -1.193053 -0.344628 19 8 0 2.293228 -0.088263 0.318260 20 1 0 0.453428 1.365348 -1.972262 21 1 0 0.387767 -1.273034 -2.061972 22 8 0 2.174474 2.166442 0.109409 23 8 0 2.128970 -2.305964 -0.131238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.726946 0.000000 3 C 2.384951 1.371383 0.000000 4 C 1.368892 2.388040 1.400186 0.000000 5 H 1.073431 3.788879 3.358847 2.121829 0.000000 6 H 3.792646 1.074849 2.123439 3.361727 4.846531 7 H 3.344341 2.122510 1.073246 2.140747 4.227317 8 H 2.122718 3.344912 2.140678 1.073336 2.449324 9 C 1.519210 2.567650 2.901691 2.498209 2.210172 10 H 2.155011 3.342790 3.833075 3.369150 2.482517 11 H 2.103376 3.246481 3.412504 2.924328 2.582855 12 C 2.556203 1.523461 2.502279 2.906068 3.520699 13 H 3.251581 2.098583 2.936212 3.440088 4.191408 14 H 3.311250 2.174990 3.380384 3.825943 4.172524 15 C 2.887247 3.707350 4.172460 3.819007 3.067567 16 C 2.286567 2.946976 3.064613 2.751295 2.669844 17 C 2.994629 2.232927 2.698514 3.046138 3.709242 18 C 3.849953 2.788600 3.755317 4.203729 4.551762 19 O 3.693938 3.535342 4.410985 4.472063 4.153584 20 H 2.490839 3.661711 3.395379 2.788035 2.559012 21 H 3.661966 2.499467 2.725375 3.324000 4.397657 22 O 3.350203 4.732738 5.096186 4.492750 3.165981 23 O 4.889313 3.274306 4.412147 5.117204 5.668800 6 7 8 9 10 6 H 0.000000 7 H 2.446292 0.000000 8 H 4.226386 2.450187 0.000000 9 C 3.536796 3.973368 3.461016 0.000000 10 H 4.219863 4.901897 4.263360 1.075840 0.000000 11 H 4.184367 4.430843 3.773553 1.084969 1.723788 12 C 2.217527 3.464915 3.978686 1.558494 2.195369 13 H 2.564299 3.782492 4.466427 2.159342 2.863560 14 H 2.524292 4.280142 4.891974 2.191026 2.341202 15 C 4.375934 5.030773 4.507923 2.919476 2.444091 16 C 3.657079 3.779239 3.324693 2.911225 2.973244 17 C 2.604498 3.250504 3.744342 3.295139 3.538703 18 C 2.884801 4.391904 5.048664 3.579614 3.522129 19 O 3.917977 5.236468 5.322060 3.258931 2.795758 20 H 4.411053 3.960925 3.012151 3.538177 3.652196 21 H 2.590687 2.911815 3.843402 4.136227 4.521839 22 O 5.479174 5.998041 5.079815 3.369472 2.628360 23 O 2.972944 4.913098 5.987318 4.448008 4.421163 11 12 13 14 15 11 H 0.000000 12 C 2.170660 0.000000 13 H 2.253117 1.083901 0.000000 14 H 2.882710 1.079581 1.729037 0.000000 15 C 3.931477 3.378396 4.427415 3.195935 0.000000 16 C 3.934708 3.208346 4.259870 3.387094 1.478030 17 C 4.330931 2.903319 3.909850 2.962456 2.302075 18 C 4.619765 2.930912 3.900367 2.441349 2.289455 19 O 4.277655 3.122163 4.119425 2.531055 1.398278 20 H 4.444129 4.059438 5.054639 4.379102 2.209752 21 H 5.104601 3.586944 4.473005 3.737066 3.302865 22 O 4.207877 4.185723 5.153875 4.008551 1.190957 23 O 5.410494 3.469582 4.246586 2.793975 3.418198 16 17 18 19 20 16 C 0.000000 17 C 1.367073 0.000000 18 C 2.309338 1.479787 0.000000 19 O 2.306332 2.299763 1.393125 0.000000 20 H 1.062320 2.177350 3.303088 3.277857 0.000000 21 H 2.176568 1.062855 2.201767 3.271081 2.640723 22 O 2.434963 3.468637 3.414881 2.267469 2.817288 23 O 3.473027 2.433356 1.190721 2.268750 4.435690 21 22 23 21 H 0.000000 22 O 4.442659 0.000000 23 O 2.797582 4.479107 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 1.510988 -1.292172 -0.000126 2 6 0 1.231168 1.411995 0.212982 3 6 0 2.218872 0.906740 -0.593151 4 6 0 2.354257 -0.481846 -0.711557 5 1 0 1.478379 -2.345999 -0.201720 6 1 0 0.999768 2.461277 0.185432 7 1 0 2.713345 1.544732 -1.300483 8 1 0 2.943659 -0.885358 -1.512702 9 6 0 1.047429 -0.866413 1.382567 10 1 0 0.157735 -1.396587 1.673755 11 1 0 1.819496 -1.179765 2.077463 12 6 0 0.857507 0.676467 1.493728 13 1 0 1.530805 1.047489 2.257830 14 1 0 -0.139330 0.920513 1.828767 15 6 0 -1.365761 -1.197002 -0.226957 16 6 0 -0.354474 -0.657878 -1.160347 17 6 0 -0.421639 0.706704 -1.112445 18 6 0 -1.509789 1.087528 -0.184720 19 8 0 -1.961335 -0.095717 0.395654 20 1 0 -0.010744 -1.251298 -1.971659 21 1 0 -0.135871 1.384843 -1.879338 22 8 0 -1.678704 -2.316179 0.033596 23 8 0 -1.956033 2.153824 0.101102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2031816 0.9004152 0.6863860 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 824.4400690661 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999177 0.031149 0.000759 0.025977 Ang= 4.65 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) = -605.603299085 A.U. after 14 cycles NFock= 14 Conv=0.97D-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 -0.001228312 -0.000057417 0.001924206 2 6 -0.001046962 0.000405391 0.001385994 3 6 0.000467702 0.001152848 0.000311717 4 6 0.000969083 -0.001447637 0.000468952 5 1 0.000013769 0.000338660 -0.000542824 6 1 -0.000133226 0.000568940 0.000600595 7 1 -0.000132468 -0.000100371 0.000231127 8 1 0.000020820 0.000026194 0.000252950 9 6 -0.000732117 -0.000649557 -0.002302632 10 1 0.002580836 0.001135866 0.000139357 11 1 -0.001100709 -0.000800741 -0.000866284 12 6 -0.000338562 -0.000397462 0.000955443 13 1 -0.000555851 -0.000661663 -0.000045105 14 1 -0.000556913 -0.000604635 -0.001538126 15 6 0.000758840 -0.000577433 0.000551454 16 6 -0.000620939 0.005185075 -0.000815203 17 6 -0.000222915 -0.005608564 -0.002398744 18 6 -0.001328576 0.001047605 0.002341289 19 8 0.002421098 0.000406258 0.000590004 20 1 0.000225240 0.000200774 -0.000598070 21 1 -0.000222895 0.000409392 -0.000904722 22 8 0.000022034 0.000368429 0.000294974 23 8 0.000741022 -0.000339952 -0.000036351 ------------------------------------------------------------------- Cartesian Forces: Max 0.005608564 RMS 0.001318013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003883007 RMS 0.000664159 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 18 19 22 25 26 32 33 36 38 41 42 46 47 48 49 50 51 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 --- -0.06312 0.00117 0.00220 0.00755 0.01142 Eigenvalues --- 0.01605 0.01748 0.01784 0.02104 0.02380 Eigenvalues --- 0.02700 0.03082 0.03174 0.03603 0.04276 Eigenvalues --- 0.04744 0.05169 0.05303 0.05492 0.05967 Eigenvalues --- 0.06208 0.06987 0.07255 0.07497 0.08048 Eigenvalues --- 0.08670 0.08780 0.09681 0.10046 0.10370 Eigenvalues --- 0.11547 0.12797 0.13460 0.14550 0.15422 Eigenvalues --- 0.16066 0.20423 0.23090 0.24066 0.24919 Eigenvalues --- 0.25917 0.27568 0.28513 0.29443 0.30844 Eigenvalues --- 0.33535 0.35719 0.35826 0.35848 0.35886 Eigenvalues --- 0.35918 0.36006 0.36053 0.36255 0.37052 Eigenvalues --- 0.37075 0.42697 0.45310 0.49202 0.57898 Eigenvalues --- 0.59140 1.10359 1.111981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 D75 R9 R1 1 0.58276 0.50895 -0.16901 0.16045 -0.15545 R20 D84 D77 R5 D3 1 -0.14170 0.13738 0.13470 -0.12057 0.11995 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02564 -0.15545 0.00059 -0.06312 2 R2 0.00090 -0.00038 0.00012 0.00117 3 R3 0.00076 0.01339 -0.00053 0.00220 4 R4 -0.43910 0.50895 -0.00017 0.00755 5 R5 0.02270 -0.12057 0.00027 0.01142 6 R6 0.00070 0.00036 -0.00007 0.01605 7 R7 0.00348 -0.00275 -0.00004 0.01748 8 R8 -0.43553 0.58276 0.00019 0.01784 9 R9 -0.21646 0.16045 -0.00039 0.02104 10 R10 -0.00028 0.00087 0.00012 0.02380 11 R11 -0.00029 0.00230 -0.00037 0.02700 12 R12 0.00105 -0.00033 0.00015 0.03082 13 R13 -0.00050 0.00019 -0.00020 0.03174 14 R14 -0.24381 -0.00997 0.00117 0.03603 15 R15 -0.00035 0.00103 -0.00019 0.04276 16 R16 0.00052 -0.00219 -0.00081 0.04744 17 R17 0.00324 0.01317 -0.00007 0.05169 18 R18 0.06348 -0.00820 0.00168 0.05303 19 R19 -0.00022 -0.00943 -0.00028 0.05492 20 R20 0.01227 -0.14170 -0.00008 0.05967 21 R21 0.00263 -0.00377 -0.00003 0.06208 22 R22 0.00097 0.00986 0.00087 0.06987 23 R23 0.00256 -0.00443 -0.00021 0.07255 24 R24 0.06304 -0.00412 -0.00037 0.07497 25 R25 -0.00019 -0.00975 0.00076 0.08048 26 A1 0.05319 0.00849 0.00078 0.08670 27 A2 -0.13854 0.03053 0.00064 0.08780 28 A3 0.00005 -0.03841 -0.00005 0.09681 29 A4 0.05346 0.00834 0.00028 0.10046 30 A5 0.04725 -0.03389 0.00033 0.10370 31 A6 0.02847 -0.04338 0.00014 0.11547 32 A7 0.05532 0.01172 0.00003 0.12797 33 A8 -0.13838 0.03176 -0.00239 0.13460 34 A9 0.00243 -0.04862 0.00185 0.14550 35 A10 0.05070 0.00636 0.00094 0.15422 36 A11 0.04597 -0.01506 0.00019 0.16066 37 A12 0.02989 -0.05657 -0.00053 0.20423 38 A13 0.04487 0.01109 0.00039 0.23090 39 A14 -0.00662 0.01079 -0.00256 0.24066 40 A15 -0.03710 -0.01922 -0.00018 0.24919 41 A16 0.04735 0.01539 -0.00006 0.25917 42 A17 -0.00800 0.00678 -0.00365 0.27568 43 A18 -0.03847 -0.01974 -0.00056 0.28513 44 A19 -0.00310 0.01195 0.00016 0.29443 45 A20 0.00149 -0.02042 0.00328 0.30844 46 A21 0.04682 0.02399 -0.00088 0.33535 47 A22 0.00121 -0.00280 -0.00244 0.35719 48 A23 -0.04016 -0.00027 0.00031 0.35826 49 A24 -0.00720 -0.01591 -0.00046 0.35848 50 A25 0.05041 0.01092 0.00002 0.35886 51 A26 -0.00069 -0.00963 0.00133 0.35918 52 A27 -0.00339 0.00013 0.00099 0.36006 53 A28 -0.00547 -0.00488 0.00012 0.36053 54 A29 -0.04286 0.01111 0.00115 0.36255 55 A30 0.00105 -0.01048 -0.00022 0.37052 56 A31 -0.06214 0.00638 0.00016 0.37075 57 A32 0.00562 0.01016 -0.00117 0.42697 58 A33 0.05509 -0.01609 -0.00080 0.45310 59 A34 0.03009 -0.04530 -0.00007 0.49202 60 A35 0.03368 -0.00968 0.00090 0.57898 61 A36 0.03335 -0.07296 0.00236 0.59140 62 A37 0.02762 0.01476 0.00008 1.10359 63 A38 -0.12592 0.01345 0.00074 1.11198 64 A39 0.04757 0.03037 0.000001000.00000 65 A40 0.03220 -0.01430 0.000001000.00000 66 A41 0.02970 -0.03101 0.000001000.00000 67 A42 0.03234 -0.09709 0.000001000.00000 68 A43 0.03010 0.01354 0.000001000.00000 69 A44 0.04202 0.03018 0.000001000.00000 70 A45 -0.12491 0.02734 0.000001000.00000 71 A46 -0.06450 0.00843 0.000001000.00000 72 A47 0.00670 0.01180 0.000001000.00000 73 A48 0.05516 -0.01954 0.000001000.00000 74 A49 0.04169 -0.03245 0.000001000.00000 75 D1 0.01220 -0.00931 0.000001000.00000 76 D2 0.01368 -0.01742 0.000001000.00000 77 D3 -0.06106 0.11995 0.000001000.00000 78 D4 -0.05958 0.11184 0.000001000.00000 79 D5 -0.05439 0.05227 0.000001000.00000 80 D6 -0.05292 0.04416 0.000001000.00000 81 D7 0.03113 -0.07749 0.000001000.00000 82 D8 0.03182 -0.08627 0.000001000.00000 83 D9 0.05075 -0.10504 0.000001000.00000 84 D10 -0.03665 0.04620 0.000001000.00000 85 D11 -0.03595 0.03742 0.000001000.00000 86 D12 -0.01702 0.01865 0.000001000.00000 87 D13 0.04629 -0.01346 0.000001000.00000 88 D14 0.04699 -0.02224 0.000001000.00000 89 D15 0.06592 -0.04100 0.000001000.00000 90 D16 0.00255 -0.00959 0.000001000.00000 91 D17 0.05346 -0.01402 0.000001000.00000 92 D18 0.12377 -0.01092 0.000001000.00000 93 D19 -0.06072 -0.00346 0.000001000.00000 94 D20 -0.00981 -0.00789 0.000001000.00000 95 D21 0.06049 -0.00479 0.000001000.00000 96 D22 -0.13440 0.00655 0.000001000.00000 97 D23 -0.08350 0.00212 0.000001000.00000 98 D24 -0.01319 0.00522 0.000001000.00000 99 D25 -0.01244 0.02110 0.000001000.00000 100 D26 -0.01300 0.02969 0.000001000.00000 101 D27 0.06118 -0.11224 0.000001000.00000 102 D28 0.06062 -0.10365 0.000001000.00000 103 D29 0.05290 -0.02359 0.000001000.00000 104 D30 0.05235 -0.01500 0.000001000.00000 105 D31 -0.05539 0.10950 0.000001000.00000 106 D32 -0.03468 0.10350 0.000001000.00000 107 D33 -0.03556 0.08539 0.000001000.00000 108 D34 0.01206 -0.01980 0.000001000.00000 109 D35 0.03277 -0.02581 0.000001000.00000 110 D36 0.03189 -0.04392 0.000001000.00000 111 D37 -0.07178 0.02646 0.000001000.00000 112 D38 -0.05106 0.02046 0.000001000.00000 113 D39 -0.05194 0.00235 0.000001000.00000 114 D40 -0.06628 -0.00009 0.000001000.00000 115 D41 -0.01594 -0.00026 0.000001000.00000 116 D42 -0.13544 0.01302 0.000001000.00000 117 D43 -0.00190 -0.00017 0.000001000.00000 118 D44 0.04844 -0.00034 0.000001000.00000 119 D45 -0.07106 0.01294 0.000001000.00000 120 D46 0.07027 -0.01122 0.000001000.00000 121 D47 0.12061 -0.01140 0.000001000.00000 122 D48 0.00111 0.00189 0.000001000.00000 123 D49 0.00156 -0.00311 0.000001000.00000 124 D50 0.00438 0.00872 0.000001000.00000 125 D51 -0.00239 -0.01615 0.000001000.00000 126 D52 0.00043 -0.00432 0.000001000.00000 127 D53 0.00087 -0.00284 0.000001000.00000 128 D54 -0.02424 0.00577 0.000001000.00000 129 D55 0.00153 0.01512 0.000001000.00000 130 D56 0.00012 -0.03724 0.000001000.00000 131 D57 -0.02499 -0.02864 0.000001000.00000 132 D58 0.00078 -0.01929 0.000001000.00000 133 D59 0.02655 -0.02387 0.000001000.00000 134 D60 0.00144 -0.01527 0.000001000.00000 135 D61 0.02721 -0.00592 0.000001000.00000 136 D62 -0.05643 0.02312 0.000001000.00000 137 D63 -0.11266 0.04778 0.000001000.00000 138 D64 -0.02048 -0.08621 0.000001000.00000 139 D65 0.04380 -0.00868 0.000001000.00000 140 D66 -0.01243 0.01598 0.000001000.00000 141 D67 0.07975 -0.11801 0.000001000.00000 142 D68 0.18708 -0.07665 0.000001000.00000 143 D69 0.09788 -0.04820 0.000001000.00000 144 D70 0.00107 0.00815 0.000001000.00000 145 D71 -0.05709 0.04350 0.000001000.00000 146 D72 0.09538 -0.11992 0.000001000.00000 147 D73 0.06032 -0.04095 0.000001000.00000 148 D74 0.00216 -0.00560 0.000001000.00000 149 D75 0.15462 -0.16901 0.000001000.00000 150 D76 -0.09359 0.09935 0.000001000.00000 151 D77 -0.15175 0.13470 0.000001000.00000 152 D78 0.00071 -0.02872 0.000001000.00000 153 D79 0.05359 -0.01361 0.000001000.00000 154 D80 -0.04412 0.01173 0.000001000.00000 155 D81 0.10639 -0.03805 0.000001000.00000 156 D82 0.00868 -0.01271 0.000001000.00000 157 D83 0.01672 0.11204 0.000001000.00000 158 D84 -0.08099 0.13738 0.000001000.00000 159 D85 -0.18381 0.07384 0.000001000.00000 160 D86 -0.09548 0.05051 0.000001000.00000 RFO step: Lambda0=5.470038936D-06 Lambda=-5.12852385D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03287737 RMS(Int)= 0.00034415 Iteration 2 RMS(Cart)= 0.00044504 RMS(Int)= 0.00010780 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58683 -0.00054 0.00000 0.00209 0.00209 2.58892 R2 2.02849 0.00040 0.00000 0.00092 0.00092 2.02941 R3 2.87089 -0.00154 0.00000 -0.00197 -0.00189 2.86900 R4 4.32099 0.00033 0.00000 -0.04523 -0.04525 4.27574 R5 2.59154 -0.00051 0.00000 -0.00124 -0.00122 2.59032 R6 2.03117 -0.00064 0.00000 -0.00163 -0.00163 2.02954 R7 2.87892 -0.00225 0.00000 -0.00827 -0.00826 2.87066 R8 4.21962 0.00131 0.00000 0.04169 0.04162 4.26124 R9 2.64597 -0.00068 0.00000 -0.00577 -0.00575 2.64022 R10 2.02814 -0.00004 0.00000 -0.00020 -0.00020 2.02794 R11 2.02831 -0.00018 0.00000 -0.00037 -0.00037 2.02794 R12 2.03304 0.00272 0.00000 0.00641 0.00641 2.03945 R13 2.05030 -0.00004 0.00000 -0.00017 -0.00017 2.05013 R14 2.94513 0.00020 0.00000 0.00009 0.00020 2.94532 R15 2.04828 0.00056 0.00000 0.00161 0.00161 2.04989 R16 2.04011 -0.00077 0.00000 -0.00159 -0.00159 2.03852 R17 2.79307 0.00171 0.00000 0.00633 0.00635 2.79942 R18 2.64236 0.00064 0.00000 -0.00437 -0.00436 2.63800 R19 2.25058 0.00042 0.00000 0.00049 0.00049 2.25107 R20 2.58339 0.00388 0.00000 0.01351 0.01338 2.59677 R21 2.00749 0.00050 0.00000 0.00187 0.00187 2.00937 R22 2.79639 0.00186 0.00000 0.00251 0.00249 2.79889 R23 2.00851 0.00053 0.00000 0.00096 0.00096 2.00946 R24 2.63263 0.00131 0.00000 0.00427 0.00427 2.63689 R25 2.25014 0.00054 0.00000 0.00088 0.00088 2.25101 A1 2.09700 0.00024 0.00000 -0.00242 -0.00243 2.09457 A2 2.08873 -0.00079 0.00000 -0.00274 -0.00278 2.08594 A3 1.64552 0.00050 0.00000 0.00164 0.00156 1.64708 A4 2.02282 0.00059 0.00000 0.00306 0.00312 2.02594 A5 1.72365 -0.00051 0.00000 -0.01033 -0.01024 1.71341 A6 1.70634 -0.00012 0.00000 0.01380 0.01374 1.72008 A7 2.09399 0.00041 0.00000 0.00212 0.00209 2.09608 A8 2.08627 0.00002 0.00000 0.00254 0.00251 2.08878 A9 1.63866 0.00006 0.00000 0.00003 0.00004 1.63870 A10 2.02646 -0.00051 0.00000 -0.00371 -0.00364 2.02282 A11 1.70498 0.00006 0.00000 0.00600 0.00612 1.71110 A12 1.73652 0.00009 0.00000 -0.00818 -0.00835 1.72817 A13 2.07684 0.00015 0.00000 -0.00072 -0.00072 2.07612 A14 2.09466 -0.00012 0.00000 0.00032 0.00031 2.09497 A15 2.08202 0.00005 0.00000 0.00225 0.00221 2.08423 A16 2.07549 0.00038 0.00000 0.00089 0.00087 2.07636 A17 2.09862 -0.00033 0.00000 -0.00260 -0.00260 2.09602 A18 2.08179 0.00002 0.00000 0.00208 0.00208 2.08386 A19 1.93967 -0.00062 0.00000 0.00245 0.00244 1.94211 A20 1.85965 -0.00040 0.00000 -0.00885 -0.00886 1.85079 A21 1.96010 0.00079 0.00000 0.00406 0.00402 1.96412 A22 1.84710 0.00073 0.00000 0.00770 0.00772 1.85482 A23 1.94742 0.00032 0.00000 0.00277 0.00273 1.95015 A24 1.90387 -0.00088 0.00000 -0.00883 -0.00881 1.89507 A25 1.96938 -0.00031 0.00000 -0.00420 -0.00428 1.96510 A26 1.84941 -0.00027 0.00000 0.00009 0.00012 1.84953 A27 1.95868 -0.00086 0.00000 -0.01223 -0.01218 1.94650 A28 1.88963 0.00041 0.00000 0.00462 0.00465 1.89428 A29 1.93740 0.00089 0.00000 0.00952 0.00946 1.94686 A30 1.85190 0.00017 0.00000 0.00286 0.00279 1.85469 A31 1.86016 0.00068 0.00000 0.00240 0.00235 1.86250 A32 2.29257 -0.00029 0.00000 -0.00374 -0.00371 2.28887 A33 2.13034 -0.00039 0.00000 0.00130 0.00133 2.13166 A34 1.70781 0.00059 0.00000 -0.01774 -0.01753 1.69028 A35 1.87465 -0.00085 0.00000 0.00115 0.00067 1.87532 A36 1.53937 0.00045 0.00000 0.03143 0.03164 1.57101 A37 1.88425 -0.00030 0.00000 -0.00064 -0.00072 1.88354 A38 2.09431 0.00014 0.00000 -0.00325 -0.00321 2.09110 A39 2.21460 0.00009 0.00000 -0.00473 -0.00489 2.20971 A40 1.87519 -0.00021 0.00000 -0.00203 -0.00251 1.87268 A41 1.66180 0.00040 0.00000 0.00504 0.00529 1.66709 A42 1.59855 0.00013 0.00000 -0.00796 -0.00783 1.59072 A43 1.89123 -0.00105 0.00000 -0.00496 -0.00502 1.88621 A44 2.21228 -0.00011 0.00000 -0.00429 -0.00423 2.20805 A45 2.07815 0.00109 0.00000 0.01302 0.01301 2.09117 A46 1.85557 0.00090 0.00000 0.00552 0.00541 1.86098 A47 2.28701 -0.00004 0.00000 0.00153 0.00157 2.28858 A48 2.14019 -0.00084 0.00000 -0.00679 -0.00676 2.13343 A49 1.92345 -0.00014 0.00000 0.00008 0.00003 1.92348 D1 2.95441 0.00027 0.00000 0.00250 0.00241 2.95682 D2 0.06340 -0.00007 0.00000 0.00055 0.00054 0.06394 D3 -0.60901 0.00052 0.00000 -0.00242 -0.00244 -0.61145 D4 2.78316 0.00017 0.00000 -0.00437 -0.00431 2.77886 D5 1.16175 0.00052 0.00000 0.01414 0.01397 1.17572 D6 -1.72927 0.00018 0.00000 0.01219 0.01211 -1.71716 D7 2.79901 -0.00007 0.00000 -0.00412 -0.00416 2.79485 D8 -1.47995 0.00026 0.00000 0.00127 0.00121 -1.47874 D9 0.60360 -0.00062 0.00000 -0.01286 -0.01288 0.59072 D10 -0.74709 0.00010 0.00000 -0.01004 -0.01006 -0.75715 D11 1.25713 0.00042 0.00000 -0.00466 -0.00469 1.25245 D12 -2.94250 -0.00046 0.00000 -0.01879 -0.01877 -2.96127 D13 1.06303 -0.00040 0.00000 -0.01369 -0.01358 1.04945 D14 3.06726 -0.00007 0.00000 -0.00831 -0.00820 3.05905 D15 -1.13238 -0.00096 0.00000 -0.02243 -0.02229 -1.15467 D16 -2.88459 0.00065 0.00000 -0.03442 -0.03448 -2.91908 D17 -0.93538 0.00032 0.00000 -0.04175 -0.04189 -0.97727 D18 1.30354 0.00041 0.00000 -0.03480 -0.03468 1.26885 D19 1.27961 0.00038 0.00000 -0.03043 -0.03049 1.24912 D20 -3.05436 0.00006 0.00000 -0.03776 -0.03790 -3.09226 D21 -0.81544 0.00015 0.00000 -0.03080 -0.03069 -0.84613 D22 -0.77713 -0.00008 0.00000 -0.03457 -0.03463 -0.81175 D23 1.17208 -0.00040 0.00000 -0.04190 -0.04203 1.13005 D24 -2.87218 -0.00031 0.00000 -0.03495 -0.03483 -2.90701 D25 -2.95553 -0.00040 0.00000 0.00113 0.00120 -2.95433 D26 -0.07495 -0.00003 0.00000 0.00941 0.00941 -0.06554 D27 0.61189 -0.00007 0.00000 -0.00046 -0.00046 0.61144 D28 -2.79072 0.00030 0.00000 0.00781 0.00775 -2.78296 D29 -1.18949 -0.00022 0.00000 0.00855 0.00877 -1.18072 D30 1.69108 0.00015 0.00000 0.01682 0.01698 1.70806 D31 -0.54486 -0.00004 0.00000 -0.01463 -0.01462 -0.55948 D32 1.52002 0.00012 0.00000 -0.01128 -0.01125 1.50877 D33 -2.74946 -0.00028 0.00000 -0.01405 -0.01403 -2.76348 D34 3.00659 0.00006 0.00000 -0.01748 -0.01750 2.98909 D35 -1.21172 0.00022 0.00000 -0.01413 -0.01412 -1.22584 D36 0.80199 -0.00018 0.00000 -0.01690 -0.01690 0.78509 D37 1.20062 0.00009 0.00000 -0.01886 -0.01897 1.18165 D38 -3.01769 0.00025 0.00000 -0.01550 -0.01560 -3.03329 D39 -1.00398 -0.00015 0.00000 -0.01828 -0.01838 -1.02236 D40 1.08543 -0.00018 0.00000 -0.04164 -0.04156 1.04386 D41 3.02470 -0.00120 0.00000 -0.04553 -0.04553 2.97917 D42 -1.17490 -0.00005 0.00000 -0.03294 -0.03294 -1.20784 D43 -3.08651 0.00027 0.00000 -0.03851 -0.03843 -3.12494 D44 -1.14724 -0.00076 0.00000 -0.04240 -0.04239 -1.18963 D45 0.93634 0.00039 0.00000 -0.02981 -0.02980 0.90654 D46 -1.02325 -0.00022 0.00000 -0.04280 -0.04268 -1.06593 D47 0.91602 -0.00125 0.00000 -0.04668 -0.04665 0.86938 D48 2.99961 -0.00010 0.00000 -0.03410 -0.03406 2.96555 D49 -0.01983 0.00017 0.00000 0.01175 0.01178 -0.00805 D50 2.87364 0.00046 0.00000 0.01300 0.01296 2.88659 D51 -2.90232 -0.00017 0.00000 0.00382 0.00391 -2.89841 D52 -0.00885 0.00012 0.00000 0.00507 0.00508 -0.00377 D53 -0.03976 0.00023 0.00000 0.01828 0.01829 -0.02147 D54 -2.08098 0.00048 0.00000 0.01768 0.01768 -2.06330 D55 2.17617 -0.00046 0.00000 0.00622 0.00617 2.18234 D56 -2.23095 0.00018 0.00000 0.00967 0.00969 -2.22126 D57 2.01102 0.00044 0.00000 0.00907 0.00908 2.02010 D58 -0.01501 -0.00051 0.00000 -0.00239 -0.00243 -0.01745 D59 2.01775 -0.00036 0.00000 0.00406 0.00409 2.02184 D60 -0.02347 -0.00010 0.00000 0.00346 0.00348 -0.01999 D61 -2.04950 -0.00105 0.00000 -0.00800 -0.00803 -2.05754 D62 1.89346 -0.00061 0.00000 -0.01977 -0.02012 1.87334 D63 -0.04795 0.00016 0.00000 -0.01373 -0.01371 -0.06167 D64 -2.77594 0.00028 0.00000 0.00599 0.00599 -2.76995 D65 -1.23139 -0.00059 0.00000 -0.01756 -0.01784 -1.24923 D66 3.11038 0.00018 0.00000 -0.01152 -0.01143 3.09895 D67 0.38239 0.00030 0.00000 0.00820 0.00827 0.39066 D68 0.11776 -0.00050 0.00000 -0.00305 -0.00311 0.11464 D69 -3.03866 -0.00052 0.00000 -0.00507 -0.00520 -3.04387 D70 -0.08391 -0.00001 0.00000 0.04675 0.04676 -0.03715 D71 -1.86079 0.00004 0.00000 0.04385 0.04379 -1.81700 D72 1.76124 -0.00007 0.00000 0.03187 0.03180 1.79304 D73 1.74175 0.00018 0.00000 0.02696 0.02701 1.76876 D74 -0.03512 0.00022 0.00000 0.02406 0.02404 -0.01109 D75 -2.69628 0.00012 0.00000 0.01209 0.01204 -2.68424 D76 -1.85010 0.00005 0.00000 0.00605 0.00621 -1.84390 D77 2.65621 0.00010 0.00000 0.00315 0.00324 2.65944 D78 -0.00495 -0.00001 0.00000 -0.00882 -0.00876 -0.01371 D79 -1.81963 -0.00021 0.00000 -0.02459 -0.02421 -1.84384 D80 1.29079 0.00053 0.00000 -0.01474 -0.01440 1.27638 D81 0.10595 -0.00051 0.00000 -0.02592 -0.02599 0.07997 D82 -3.06682 0.00023 0.00000 -0.01607 -0.01618 -3.08300 D83 2.81006 -0.00074 0.00000 -0.02006 -0.02001 2.79005 D84 -0.36271 0.00001 0.00000 -0.01021 -0.01020 -0.37291 D85 -0.13812 0.00057 0.00000 0.01680 0.01698 -0.12114 D86 3.03140 -0.00011 0.00000 0.00782 0.00808 3.03948 Item Value Threshold Converged? Maximum Force 0.003883 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.146612 0.001800 NO RMS Displacement 0.032861 0.001200 NO Predicted change in Energy=-2.660385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051765 1.369780 -0.003274 2 6 0 -1.022305 -1.354222 0.013282 3 6 0 -1.950065 -0.704969 -0.759154 4 6 0 -1.961677 0.692076 -0.771173 5 1 0 -0.929504 2.429711 -0.125317 6 1 0 -0.880375 -2.413579 -0.091895 7 1 0 -2.493313 -1.243093 -1.512101 8 1 0 -2.510937 1.207728 -1.535404 9 6 0 -0.636530 0.800525 1.341524 10 1 0 0.300624 1.221282 1.672349 11 1 0 -1.386346 1.132267 2.051938 12 6 0 -0.603190 -0.757709 1.346002 13 1 0 -1.323981 -1.115934 2.073205 14 1 0 0.357445 -1.132518 1.662829 15 6 0 1.775046 1.129584 -0.257280 16 6 0 0.734285 0.697953 -1.219063 17 6 0 0.723697 -0.675963 -1.242209 18 6 0 1.766814 -1.159263 -0.308398 19 8 0 2.293656 -0.030552 0.320525 20 1 0 0.441739 1.347692 -2.008296 21 1 0 0.410056 -1.292741 -2.049645 22 8 0 2.155214 2.215565 0.051125 23 8 0 2.140628 -2.261212 -0.053654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.724212 0.000000 3 C 2.383880 1.370740 0.000000 4 C 1.369997 2.384350 1.397144 0.000000 5 H 1.073916 3.787608 3.357009 2.121765 0.000000 6 H 3.788276 1.073985 2.123399 3.357934 4.843655 7 H 3.343909 2.122029 1.073138 2.139273 4.225891 8 H 2.121996 3.343358 2.139053 1.073142 2.445919 9 C 1.518207 2.560466 2.899092 2.496250 2.211720 10 H 2.158407 3.337045 3.832526 3.371775 2.491008 11 H 2.095771 3.235935 3.405210 2.914572 2.575365 12 C 2.558902 1.519088 2.499708 2.903410 3.525750 13 H 3.250330 2.095489 2.929698 3.430166 4.190550 14 H 3.320131 2.161913 3.372448 3.825158 4.188458 15 C 2.848346 3.750689 4.182573 3.797183 3.003721 16 C 2.262624 2.969126 3.063567 2.732920 2.638837 17 C 2.978639 2.254953 2.717202 3.050350 3.691305 18 C 3.799151 2.814369 3.771572 4.188468 4.492704 19 O 3.641101 3.583587 4.430543 4.452173 4.079269 20 H 2.500230 3.678388 3.390353 2.781494 2.568401 21 H 3.662455 2.512192 2.753364 3.346506 4.399331 22 O 3.317081 4.779271 5.102880 4.466093 3.097173 23 O 4.835082 3.291087 4.433214 5.105452 5.606747 6 7 8 9 10 6 H 0.000000 7 H 2.447160 0.000000 8 H 4.225673 2.450995 0.000000 9 C 3.527693 3.970792 3.457735 0.000000 10 H 4.209458 4.901015 4.265529 1.079231 0.000000 11 H 4.174333 4.423809 3.760242 1.084880 1.731439 12 C 2.210495 3.460768 3.975543 1.558597 2.199952 13 H 2.562875 3.773317 4.453126 2.163507 2.874475 14 H 2.500474 4.268399 4.892143 2.197244 2.354505 15 C 4.430871 5.042129 4.473183 2.912070 2.430185 16 C 3.682291 3.777687 3.300214 2.906245 2.970219 17 C 2.629749 3.277747 3.754612 3.271989 3.503310 18 C 2.937311 4.427709 5.040570 3.512703 3.426379 19 O 3.990411 5.267242 5.297351 3.212338 2.714165 20 H 4.423543 3.946252 2.993578 3.561368 3.685517 21 H 2.598899 2.953129 3.879303 4.120332 4.492831 22 O 5.537529 6.001232 5.030485 3.385454 2.656402 23 O 3.025084 4.963571 5.988838 4.362724 4.300287 11 12 13 14 15 11 H 0.000000 12 C 2.164183 0.000000 13 H 2.249166 1.084753 0.000000 14 H 2.884695 1.078741 1.730860 0.000000 15 C 3.914958 3.433423 4.480790 3.288391 0.000000 16 C 3.922391 3.238418 4.285519 3.434812 1.481390 17 C 4.309685 2.909665 3.921547 2.963415 2.309853 18 C 4.556832 2.918083 3.902170 2.423381 2.289432 19 O 4.229935 3.157860 4.163801 2.600965 1.395969 20 H 4.458004 4.095840 5.083883 4.431219 2.211637 21 H 5.092221 3.583762 4.476163 3.716303 3.308085 22 O 4.209446 4.257447 5.224221 4.127859 1.191216 23 O 5.328111 3.427550 4.223589 2.720295 3.416520 16 17 18 19 20 16 C 0.000000 17 C 1.374152 0.000000 18 C 2.311856 1.481107 0.000000 19 O 2.309261 2.307264 1.395383 0.000000 20 H 1.063312 2.182101 3.306100 3.279109 0.000000 21 H 2.181251 1.063362 2.211459 3.280057 2.640947 22 O 2.436300 3.476045 3.416076 2.266447 2.816099 23 O 3.477447 2.435851 1.191185 2.266996 4.441962 21 22 23 21 H 0.000000 22 O 4.446012 0.000000 23 O 2.813680 4.478026 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 1.418528 -1.339329 0.061600 2 6 0 1.320423 1.381562 0.153553 3 6 0 2.270816 0.777500 -0.627977 4 6 0 2.317665 -0.617937 -0.678695 5 1 0 1.324017 -2.398142 -0.090972 6 1 0 1.152802 2.439586 0.076534 7 1 0 2.806801 1.349861 -1.360608 8 1 0 2.886261 -1.098147 -1.451825 9 6 0 0.977578 -0.818476 1.417782 10 1 0 0.048497 -1.271539 1.728076 11 1 0 1.729374 -1.151208 2.125635 12 6 0 0.905020 0.737708 1.465239 13 1 0 1.610303 1.093266 2.208772 14 1 0 -0.067423 1.079460 1.783425 15 6 0 -1.411146 -1.162581 -0.211864 16 6 0 -0.373352 -0.678402 -1.151582 17 6 0 -0.397125 0.695461 -1.136450 18 6 0 -1.460046 1.126294 -0.199296 19 8 0 -1.963711 -0.032356 0.393110 20 1 0 -0.057792 -1.298297 -1.955811 21 1 0 -0.092176 1.342228 -1.923493 22 8 0 -1.766513 -2.265903 0.062710 23 8 0 -1.863629 2.211026 0.082482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2019937 0.9023330 0.6876718 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 824.5424661336 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999668 0.015950 0.000595 0.020230 Ang= 2.95 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) = -605.603567702 A.U. after 14 cycles NFock= 14 Conv=0.45D-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 0.000247993 0.000137053 -0.000179540 2 6 0.000123873 -0.000140852 -0.000330302 3 6 -0.000028182 0.000098659 0.000010073 4 6 -0.000249883 -0.000113402 -0.000103005 5 1 -0.000032928 0.000035745 0.000158341 6 1 -0.000128629 -0.000038373 -0.000047099 7 1 -0.000056286 0.000014420 0.000019961 8 1 -0.000067987 -0.000044200 0.000015155 9 6 0.000195796 0.000183382 0.000059406 10 1 -0.000070338 -0.000062507 0.000021980 11 1 -0.000014090 -0.000031995 -0.000065762 12 6 -0.000009329 0.000049539 0.000024536 13 1 0.000013940 0.000023975 -0.000035577 14 1 -0.000001026 -0.000085741 -0.000008208 15 6 0.000312963 -0.000080687 -0.000236696 16 6 -0.000331567 -0.000501779 0.000293362 17 6 -0.000256336 0.000524526 0.000539738 18 6 0.000269549 0.000038875 0.000004951 19 8 -0.000045146 -0.000008877 -0.000115485 20 1 0.000059219 -0.000004775 -0.000022945 21 1 0.000247694 -0.000076492 0.000028942 22 8 -0.000100306 0.000097874 0.000005362 23 8 -0.000078994 -0.000014369 -0.000037188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539738 RMS 0.000167861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344646 RMS 0.000073802 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 15 17 18 19 21 22 25 26 27 32 33 36 38 40 41 42 45 46 47 48 49 50 51 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 --- -0.06272 0.00093 0.00372 0.00692 0.01146 Eigenvalues --- 0.01612 0.01744 0.01791 0.02145 0.02378 Eigenvalues --- 0.02673 0.03022 0.03174 0.03594 0.04273 Eigenvalues --- 0.04742 0.05107 0.05299 0.05477 0.05899 Eigenvalues --- 0.06182 0.06988 0.07197 0.07491 0.08025 Eigenvalues --- 0.08635 0.08757 0.09428 0.10024 0.10352 Eigenvalues --- 0.11533 0.12779 0.13438 0.14552 0.15438 Eigenvalues --- 0.16074 0.20409 0.23112 0.24122 0.24922 Eigenvalues --- 0.25921 0.27621 0.28503 0.29448 0.30885 Eigenvalues --- 0.33545 0.35725 0.35827 0.35848 0.35886 Eigenvalues --- 0.35921 0.36007 0.36054 0.36269 0.37051 Eigenvalues --- 0.37075 0.42785 0.45367 0.49322 0.57914 Eigenvalues --- 0.59163 1.10359 1.111961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 D75 R9 R1 1 0.57348 0.52322 -0.16796 0.15883 -0.15221 R20 D84 D77 D67 R5 1 -0.14298 0.13728 0.13542 -0.13323 -0.12105 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02496 -0.15221 -0.00024 -0.06272 2 R2 0.00083 -0.00015 0.00019 0.00093 3 R3 0.00195 0.01203 -0.00011 0.00372 4 R4 -0.43626 0.52322 0.00007 0.00692 5 R5 0.02355 -0.12105 0.00011 0.01146 6 R6 0.00082 0.00019 -0.00011 0.01612 7 R7 0.00312 -0.00176 0.00000 0.01744 8 R8 -0.43816 0.57348 -0.00005 0.01791 9 R9 -0.21569 0.15883 -0.00004 0.02145 10 R10 -0.00026 0.00086 0.00003 0.02378 11 R11 -0.00027 0.00220 -0.00002 0.02673 12 R12 0.00057 -0.00007 -0.00003 0.03022 13 R13 -0.00049 0.00012 0.00004 0.03174 14 R14 -0.24363 -0.01010 0.00004 0.03594 15 R15 -0.00047 0.00073 -0.00004 0.04273 16 R16 0.00064 -0.00217 0.00000 0.04742 17 R17 0.00217 0.01177 0.00004 0.05107 18 R18 0.06356 -0.00687 -0.00006 0.05299 19 R19 -0.00026 -0.00938 -0.00003 0.05477 20 R20 0.01095 -0.14298 0.00019 0.05899 21 R21 0.00249 -0.00403 -0.00003 0.06182 22 R22 0.00138 0.00952 -0.00004 0.06988 23 R23 0.00248 -0.00421 0.00016 0.07197 24 R24 0.06310 -0.00534 0.00001 0.07491 25 R25 -0.00025 -0.00947 -0.00007 0.08025 26 A1 0.05393 0.00789 -0.00009 0.08635 27 A2 -0.13854 0.03203 -0.00024 0.08757 28 A3 0.00056 -0.03857 0.00048 0.09428 29 A4 0.05237 0.00939 -0.00004 0.10024 30 A5 0.04777 -0.03135 -0.00007 0.10352 31 A6 0.02852 -0.04918 -0.00010 0.11533 32 A7 0.05477 0.01151 -0.00006 0.12779 33 A8 -0.13874 0.03142 -0.00006 0.13438 34 A9 0.00220 -0.05096 -0.00007 0.14552 35 A10 0.05181 0.00594 0.00006 0.15438 36 A11 0.04562 -0.01696 0.00009 0.16074 37 A12 0.02974 -0.05054 0.00005 0.20409 38 A13 0.04552 0.01039 0.00003 0.23112 39 A14 -0.00689 0.01061 0.00000 0.24122 40 A15 -0.03766 -0.01796 -0.00005 0.24922 41 A16 0.04670 0.01620 -0.00004 0.25921 42 A17 -0.00756 0.00648 0.00017 0.27621 43 A18 -0.03830 -0.01945 -0.00020 0.28503 44 A19 -0.00316 0.01101 0.00009 0.29448 45 A20 0.00152 -0.01951 -0.00009 0.30885 46 A21 0.04796 0.02227 0.00000 0.33545 47 A22 0.00070 -0.00394 0.00009 0.35725 48 A23 -0.04139 0.00124 0.00001 0.35827 49 A24 -0.00612 -0.01472 -0.00002 0.35848 50 A25 0.04956 0.01289 0.00003 0.35886 51 A26 0.00006 -0.01200 -0.00008 0.35921 52 A27 -0.00288 0.00133 -0.00003 0.36007 53 A28 -0.00580 -0.00468 0.00002 0.36054 54 A29 -0.04249 0.00862 -0.00009 0.36269 55 A30 0.00092 -0.00893 -0.00002 0.37051 56 A31 -0.06275 0.00566 0.00000 0.37075 57 A32 0.00602 0.01071 0.00037 0.42785 58 A33 0.05511 -0.01569 0.00003 0.45367 59 A34 0.03041 -0.04807 0.00002 0.49322 60 A35 0.03358 -0.01208 -0.00008 0.57914 61 A36 0.03162 -0.07108 -0.00021 0.59163 62 A37 0.02863 0.01527 -0.00005 1.10359 63 A38 -0.12642 0.01529 0.00002 1.11196 64 A39 0.04541 0.03200 0.000001000.00000 65 A40 0.03207 -0.01200 0.000001000.00000 66 A41 0.03094 -0.04124 0.000001000.00000 67 A42 0.03227 -0.08879 0.000001000.00000 68 A43 0.03002 0.01354 0.000001000.00000 69 A44 0.04381 0.02832 0.000001000.00000 70 A45 -0.12600 0.02709 0.000001000.00000 71 A46 -0.06373 0.00733 0.000001000.00000 72 A47 0.00647 0.01058 0.000001000.00000 73 A48 0.05544 -0.01752 0.000001000.00000 74 A49 0.04260 -0.03285 0.000001000.00000 75 D1 0.01206 -0.01277 0.000001000.00000 76 D2 0.01366 -0.02464 0.000001000.00000 77 D3 -0.06069 0.11970 0.000001000.00000 78 D4 -0.05909 0.10784 0.000001000.00000 79 D5 -0.05515 0.04580 0.000001000.00000 80 D6 -0.05355 0.03393 0.000001000.00000 81 D7 0.03141 -0.08567 0.000001000.00000 82 D8 0.03152 -0.09585 0.000001000.00000 83 D9 0.05157 -0.11369 0.000001000.00000 84 D10 -0.03582 0.04111 0.000001000.00000 85 D11 -0.03571 0.03093 0.000001000.00000 86 D12 -0.01566 0.01309 0.000001000.00000 87 D13 0.04859 -0.01879 0.000001000.00000 88 D14 0.04870 -0.02897 0.000001000.00000 89 D15 0.06875 -0.04682 0.000001000.00000 90 D16 0.00608 -0.00371 0.000001000.00000 91 D17 0.05705 -0.00874 0.000001000.00000 92 D18 0.12721 -0.00593 0.000001000.00000 93 D19 -0.05776 0.00198 0.000001000.00000 94 D20 -0.00680 -0.00306 0.000001000.00000 95 D21 0.06336 -0.00024 0.000001000.00000 96 D22 -0.13096 0.01190 0.000001000.00000 97 D23 -0.08000 0.00687 0.000001000.00000 98 D24 -0.00984 0.00968 0.000001000.00000 99 D25 -0.01259 0.01769 0.000001000.00000 100 D26 -0.01372 0.02858 0.000001000.00000 101 D27 0.06108 -0.11422 0.000001000.00000 102 D28 0.05996 -0.10333 0.000001000.00000 103 D29 0.05249 -0.03087 0.000001000.00000 104 D30 0.05137 -0.01998 0.000001000.00000 105 D31 -0.05419 0.10256 0.000001000.00000 106 D32 -0.03386 0.09644 0.000001000.00000 107 D33 -0.03418 0.07966 0.000001000.00000 108 D34 0.01330 -0.02498 0.000001000.00000 109 D35 0.03363 -0.03110 0.000001000.00000 110 D36 0.03330 -0.04788 0.000001000.00000 111 D37 -0.06952 0.01998 0.000001000.00000 112 D38 -0.04919 0.01385 0.000001000.00000 113 D39 -0.04951 -0.00292 0.000001000.00000 114 D40 -0.06266 0.00625 0.000001000.00000 115 D41 -0.01193 0.00281 0.000001000.00000 116 D42 -0.13249 0.01591 0.000001000.00000 117 D43 0.00136 0.00473 0.000001000.00000 118 D44 0.05208 0.00129 0.000001000.00000 119 D45 -0.06848 0.01439 0.000001000.00000 120 D46 0.07420 -0.00574 0.000001000.00000 121 D47 0.12493 -0.00918 0.000001000.00000 122 D48 0.00437 0.00392 0.000001000.00000 123 D49 0.00077 0.00148 0.000001000.00000 124 D50 0.00352 0.01697 0.000001000.00000 125 D51 -0.00254 -0.01351 0.000001000.00000 126 D52 0.00021 0.00198 0.000001000.00000 127 D53 0.00057 0.00846 0.000001000.00000 128 D54 -0.02495 0.01865 0.000001000.00000 129 D55 0.00188 0.02744 0.000001000.00000 130 D56 -0.00007 -0.02504 0.000001000.00000 131 D57 -0.02560 -0.01485 0.000001000.00000 132 D58 0.00123 -0.00606 0.000001000.00000 133 D59 0.02682 -0.01185 0.000001000.00000 134 D60 0.00129 -0.00166 0.000001000.00000 135 D61 0.02812 0.00713 0.000001000.00000 136 D62 -0.05563 0.01658 0.000001000.00000 137 D63 -0.11104 0.04463 0.000001000.00000 138 D64 -0.02136 -0.09169 0.000001000.00000 139 D65 0.04430 -0.02495 0.000001000.00000 140 D66 -0.01110 0.00309 0.000001000.00000 141 D67 0.07858 -0.13323 0.000001000.00000 142 D68 0.18662 -0.07008 0.000001000.00000 143 D69 0.09726 -0.03282 0.000001000.00000 144 D70 0.00052 0.00009 0.000001000.00000 145 D71 -0.05861 0.04587 0.000001000.00000 146 D72 0.09395 -0.11509 0.000001000.00000 147 D73 0.05989 -0.05278 0.000001000.00000 148 D74 0.00075 -0.00700 0.000001000.00000 149 D75 0.15332 -0.16796 0.000001000.00000 150 D76 -0.09292 0.08964 0.000001000.00000 151 D77 -0.15206 0.13542 0.000001000.00000 152 D78 0.00051 -0.02554 0.000001000.00000 153 D79 0.05581 -0.00717 0.000001000.00000 154 D80 -0.04311 0.01399 0.000001000.00000 155 D81 0.10886 -0.03286 0.000001000.00000 156 D82 0.00994 -0.01170 0.000001000.00000 157 D83 0.01821 0.11612 0.000001000.00000 158 D84 -0.08072 0.13728 0.000001000.00000 159 D85 -0.18554 0.06600 0.000001000.00000 160 D86 -0.09689 0.04677 0.000001000.00000 RFO step: Lambda0=8.969361289D-07 Lambda=-4.72446232D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02666073 RMS(Int)= 0.00023291 Iteration 2 RMS(Cart)= 0.00030785 RMS(Int)= 0.00007694 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58892 0.00030 0.00000 0.00108 0.00109 2.59001 R2 2.02941 0.00001 0.00000 -0.00004 -0.00004 2.02936 R3 2.86900 0.00000 0.00000 0.00179 0.00180 2.87079 R4 4.27574 -0.00005 0.00000 -0.01280 -0.01282 4.26292 R5 2.59032 0.00007 0.00000 -0.00136 -0.00135 2.58897 R6 2.02954 0.00003 0.00000 0.00005 0.00005 2.02959 R7 2.87066 0.00004 0.00000 -0.00016 -0.00014 2.87052 R8 4.26124 -0.00008 0.00000 0.01869 0.01868 4.27992 R9 2.64022 -0.00007 0.00000 0.00079 0.00080 2.64102 R10 2.02794 0.00001 0.00000 0.00000 0.00000 2.02793 R11 2.02794 0.00000 0.00000 0.00012 0.00012 2.02807 R12 2.03945 -0.00008 0.00000 -0.00104 -0.00104 2.03841 R13 2.05013 -0.00004 0.00000 -0.00029 -0.00029 2.04983 R14 2.94532 0.00006 0.00000 0.00053 0.00058 2.94590 R15 2.04989 -0.00004 0.00000 -0.00011 -0.00011 2.04978 R16 2.03852 0.00003 0.00000 0.00046 0.00046 2.03898 R17 2.79942 -0.00003 0.00000 -0.00045 -0.00046 2.79896 R18 2.63800 -0.00005 0.00000 -0.00175 -0.00175 2.63625 R19 2.25107 0.00006 0.00000 -0.00001 -0.00001 2.25106 R20 2.59677 -0.00034 0.00000 -0.00351 -0.00357 2.59320 R21 2.00937 0.00000 0.00000 0.00003 0.00003 2.00940 R22 2.79889 0.00005 0.00000 -0.00137 -0.00136 2.79752 R23 2.00946 -0.00005 0.00000 -0.00046 -0.00046 2.00900 R24 2.63689 -0.00008 0.00000 0.00108 0.00109 2.63798 R25 2.25101 -0.00002 0.00000 0.00008 0.00008 2.25110 A1 2.09457 0.00001 0.00000 0.00030 0.00029 2.09486 A2 2.08594 0.00000 0.00000 0.00127 0.00127 2.08722 A3 1.64708 0.00008 0.00000 -0.00412 -0.00417 1.64292 A4 2.02594 -0.00003 0.00000 -0.00160 -0.00157 2.02437 A5 1.71341 0.00009 0.00000 -0.00142 -0.00130 1.71210 A6 1.72008 -0.00013 0.00000 0.00579 0.00568 1.72576 A7 2.09608 -0.00003 0.00000 -0.00067 -0.00068 2.09541 A8 2.08878 -0.00002 0.00000 -0.00122 -0.00122 2.08756 A9 1.63870 0.00014 0.00000 0.00212 0.00205 1.64075 A10 2.02282 0.00004 0.00000 0.00246 0.00248 2.02530 A11 1.71110 0.00008 0.00000 0.00269 0.00281 1.71390 A12 1.72817 -0.00018 0.00000 -0.00638 -0.00646 1.72171 A13 2.07612 0.00001 0.00000 0.00102 0.00098 2.07710 A14 2.09497 0.00003 0.00000 0.00058 0.00059 2.09556 A15 2.08423 -0.00004 0.00000 -0.00046 -0.00046 2.08377 A16 2.07636 -0.00002 0.00000 -0.00013 -0.00017 2.07619 A17 2.09602 0.00008 0.00000 -0.00046 -0.00044 2.09559 A18 2.08386 -0.00006 0.00000 0.00001 0.00002 2.08388 A19 1.94211 0.00007 0.00000 0.00342 0.00346 1.94557 A20 1.85079 -0.00001 0.00000 -0.00095 -0.00093 1.84986 A21 1.96412 -0.00006 0.00000 0.00064 0.00055 1.96467 A22 1.85482 0.00000 0.00000 -0.00172 -0.00174 1.85308 A23 1.95015 0.00000 0.00000 -0.00191 -0.00193 1.94822 A24 1.89507 0.00000 0.00000 0.00035 0.00042 1.89549 A25 1.96510 0.00007 0.00000 0.00014 0.00005 1.96515 A26 1.84953 -0.00002 0.00000 0.00062 0.00064 1.85017 A27 1.94650 -0.00006 0.00000 -0.00185 -0.00182 1.94468 A28 1.89428 -0.00002 0.00000 -0.00005 0.00001 1.89429 A29 1.94686 0.00002 0.00000 0.00184 0.00183 1.94870 A30 1.85469 0.00001 0.00000 -0.00078 -0.00079 1.85389 A31 1.86250 0.00001 0.00000 -0.00140 -0.00143 1.86107 A32 2.28887 -0.00012 0.00000 -0.00112 -0.00110 2.28776 A33 2.13166 0.00011 0.00000 0.00252 0.00253 2.13419 A34 1.69028 0.00009 0.00000 -0.01437 -0.01421 1.67607 A35 1.87532 0.00007 0.00000 0.00097 0.00061 1.87594 A36 1.57101 -0.00005 0.00000 0.01424 0.01438 1.58540 A37 1.88354 0.00002 0.00000 0.00139 0.00137 1.88491 A38 2.09110 -0.00008 0.00000 -0.00201 -0.00199 2.08912 A39 2.20971 0.00001 0.00000 -0.00107 -0.00106 2.20865 A40 1.87268 0.00005 0.00000 0.00134 0.00098 1.87367 A41 1.66709 0.00016 0.00000 0.01113 0.01129 1.67837 A42 1.59072 -0.00009 0.00000 -0.01238 -0.01224 1.57848 A43 1.88621 0.00003 0.00000 0.00014 0.00012 1.88633 A44 2.20805 0.00001 0.00000 0.00121 0.00125 2.20930 A45 2.09117 -0.00009 0.00000 -0.00045 -0.00044 2.09073 A46 1.86098 -0.00002 0.00000 -0.00046 -0.00048 1.86050 A47 2.28858 -0.00008 0.00000 0.00077 0.00078 2.28936 A48 2.13343 0.00010 0.00000 -0.00030 -0.00029 2.13314 A49 1.92348 -0.00006 0.00000 0.00020 0.00019 1.92367 D1 2.95682 0.00001 0.00000 -0.00050 -0.00055 2.95628 D2 0.06394 0.00004 0.00000 0.00208 0.00208 0.06602 D3 -0.61145 -0.00004 0.00000 -0.00094 -0.00094 -0.61239 D4 2.77886 -0.00001 0.00000 0.00163 0.00168 2.78054 D5 1.17572 -0.00015 0.00000 0.00361 0.00345 1.17917 D6 -1.71716 -0.00012 0.00000 0.00618 0.00607 -1.71109 D7 2.79485 0.00000 0.00000 -0.01597 -0.01601 2.77884 D8 -1.47874 0.00003 0.00000 -0.01683 -0.01686 -1.49560 D9 0.59072 -0.00001 0.00000 -0.01665 -0.01663 0.57409 D10 -0.75715 -0.00003 0.00000 -0.01598 -0.01598 -0.77313 D11 1.25245 -0.00001 0.00000 -0.01684 -0.01683 1.23562 D12 -2.96127 -0.00005 0.00000 -0.01666 -0.01660 -2.97788 D13 1.04945 -0.00001 0.00000 -0.01492 -0.01484 1.03460 D14 3.05905 0.00002 0.00000 -0.01579 -0.01570 3.04335 D15 -1.15467 -0.00002 0.00000 -0.01560 -0.01547 -1.17014 D16 -2.91908 -0.00007 0.00000 -0.03359 -0.03360 -2.95268 D17 -0.97727 0.00001 0.00000 -0.03737 -0.03739 -1.01466 D18 1.26885 0.00001 0.00000 -0.03253 -0.03248 1.23637 D19 1.24912 -0.00012 0.00000 -0.03276 -0.03279 1.21633 D20 -3.09226 -0.00004 0.00000 -0.03654 -0.03658 -3.12884 D21 -0.84613 -0.00004 0.00000 -0.03171 -0.03167 -0.87781 D22 -0.81175 -0.00008 0.00000 -0.03216 -0.03221 -0.84396 D23 1.13005 0.00000 0.00000 -0.03594 -0.03600 1.09406 D24 -2.90701 0.00001 0.00000 -0.03110 -0.03109 -2.93810 D25 -2.95433 -0.00005 0.00000 -0.00118 -0.00113 -2.95546 D26 -0.06554 -0.00004 0.00000 0.00379 0.00379 -0.06175 D27 0.61144 -0.00001 0.00000 -0.00330 -0.00329 0.60815 D28 -2.78296 0.00000 0.00000 0.00168 0.00163 -2.78133 D29 -1.18072 0.00012 0.00000 0.00312 0.00327 -1.17745 D30 1.70806 0.00013 0.00000 0.00810 0.00819 1.71625 D31 -0.55948 -0.00004 0.00000 -0.01429 -0.01430 -0.57378 D32 1.50877 -0.00004 0.00000 -0.01389 -0.01385 1.49492 D33 -2.76348 -0.00008 0.00000 -0.01538 -0.01534 -2.77882 D34 2.98909 0.00001 0.00000 -0.01562 -0.01567 2.97342 D35 -1.22584 0.00001 0.00000 -0.01522 -0.01523 -1.24107 D36 0.78509 -0.00003 0.00000 -0.01672 -0.01671 0.76837 D37 1.18165 0.00001 0.00000 -0.01596 -0.01610 1.16555 D38 -3.03329 0.00001 0.00000 -0.01556 -0.01565 -3.04894 D39 -1.02236 -0.00002 0.00000 -0.01706 -0.01714 -1.03950 D40 1.04386 -0.00011 0.00000 -0.03754 -0.03753 1.00634 D41 2.97917 0.00000 0.00000 -0.03297 -0.03296 2.94621 D42 -1.20784 -0.00009 0.00000 -0.03407 -0.03410 -1.24194 D43 -3.12494 -0.00010 0.00000 -0.03735 -0.03732 3.12092 D44 -1.18963 0.00001 0.00000 -0.03278 -0.03275 -1.22239 D45 0.90654 -0.00008 0.00000 -0.03387 -0.03389 0.87265 D46 -1.06593 -0.00009 0.00000 -0.03566 -0.03561 -1.10154 D47 0.86938 0.00002 0.00000 -0.03109 -0.03104 0.83833 D48 2.96555 -0.00007 0.00000 -0.03219 -0.03218 2.93337 D49 -0.00805 0.00002 0.00000 0.01109 0.01109 0.00304 D50 2.88659 0.00001 0.00000 0.00847 0.00841 2.89501 D51 -2.89841 0.00000 0.00000 0.00600 0.00605 -2.89236 D52 -0.00377 -0.00001 0.00000 0.00337 0.00337 -0.00040 D53 -0.02147 0.00003 0.00000 0.02216 0.02216 0.00069 D54 -2.06330 0.00003 0.00000 0.02135 0.02133 -2.04196 D55 2.18234 0.00002 0.00000 0.02127 0.02124 2.20358 D56 -2.22126 -0.00002 0.00000 0.01859 0.01863 -2.20263 D57 2.02010 -0.00002 0.00000 0.01779 0.01780 2.03791 D58 -0.01745 -0.00003 0.00000 0.01771 0.01771 0.00026 D59 2.02184 -0.00002 0.00000 0.02159 0.02161 2.04345 D60 -0.01999 -0.00002 0.00000 0.02078 0.02078 0.00080 D61 -2.05754 -0.00003 0.00000 0.02070 0.02069 -2.03685 D62 1.87334 0.00008 0.00000 -0.01668 -0.01694 1.85640 D63 -0.06167 -0.00004 0.00000 -0.01245 -0.01240 -0.07407 D64 -2.76995 0.00006 0.00000 -0.00880 -0.00880 -2.77875 D65 -1.24923 0.00010 0.00000 -0.01661 -0.01684 -1.26607 D66 3.09895 -0.00002 0.00000 -0.01239 -0.01230 3.08664 D67 0.39066 0.00008 0.00000 -0.00873 -0.00870 0.38197 D68 0.11464 0.00004 0.00000 0.00615 0.00607 0.12071 D69 -3.04387 0.00002 0.00000 0.00605 0.00593 -3.03793 D70 -0.03715 0.00009 0.00000 0.04175 0.04176 0.00461 D71 -1.81700 -0.00012 0.00000 0.02868 0.02865 -1.78834 D72 1.79304 0.00001 0.00000 0.02683 0.02675 1.81979 D73 1.76876 0.00023 0.00000 0.02654 0.02658 1.79534 D74 -0.01109 0.00002 0.00000 0.01347 0.01348 0.00239 D75 -2.68424 0.00016 0.00000 0.01162 0.01157 -2.67266 D76 -1.84390 0.00010 0.00000 0.02234 0.02243 -1.82146 D77 2.65944 -0.00012 0.00000 0.00927 0.00932 2.66877 D78 -0.01371 0.00002 0.00000 0.00742 0.00742 -0.00628 D79 -1.84384 -0.00011 0.00000 -0.01560 -0.01534 -1.85918 D80 1.27638 -0.00008 0.00000 -0.01526 -0.01504 1.26134 D81 0.07997 0.00001 0.00000 -0.00986 -0.00990 0.07007 D82 -3.08300 0.00004 0.00000 -0.00952 -0.00960 -3.09259 D83 2.79005 -0.00009 0.00000 -0.00764 -0.00763 2.78242 D84 -0.37291 -0.00006 0.00000 -0.00730 -0.00733 -0.38025 D85 -0.12114 -0.00003 0.00000 0.00181 0.00188 -0.11926 D86 3.03948 -0.00005 0.00000 0.00149 0.00160 3.04108 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.109348 0.001800 NO RMS Displacement 0.026664 0.001200 NO Predicted change in Energy=-2.352140D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036230 1.363869 0.005950 2 6 0 -1.038415 -1.361655 0.004683 3 6 0 -1.955200 -0.696647 -0.766188 4 6 0 -1.955705 0.700921 -0.764463 5 1 0 -0.905385 2.423831 -0.106317 6 1 0 -0.906234 -2.421253 -0.110544 7 1 0 -2.501933 -1.222568 -1.525206 8 1 0 -2.502517 1.228465 -1.522398 9 6 0 -0.618603 0.779694 1.344671 10 1 0 0.330610 1.175929 1.669541 11 1 0 -1.352821 1.126246 2.064014 12 6 0 -0.620452 -0.779207 1.343884 13 1 0 -1.356338 -1.123506 2.062562 14 1 0 0.327823 -1.178608 1.668630 15 6 0 1.766861 1.155820 -0.284254 16 6 0 0.726552 0.693296 -1.231688 17 6 0 0.732498 -0.678953 -1.231146 18 6 0 1.773499 -1.133468 -0.281791 19 8 0 2.291001 0.013894 0.321906 20 1 0 0.424696 1.324856 -2.032111 21 1 0 0.431314 -1.314187 -2.028633 22 8 0 2.141145 2.252123 -0.006739 23 8 0 2.153049 -2.226484 0.001554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725524 0.000000 3 C 2.384623 1.370026 0.000000 4 C 1.370573 2.384790 1.397569 0.000000 5 H 1.073893 3.789449 3.357816 2.122439 0.000000 6 H 3.789145 1.074010 2.122373 3.358120 4.845086 7 H 3.344007 2.121742 1.073135 2.139371 4.225925 8 H 2.122306 3.344292 2.139501 1.073207 2.446430 9 C 1.519159 2.560700 2.902033 2.498498 2.211515 10 H 2.161274 3.329462 3.829392 3.373017 2.497722 11 H 2.095786 3.244895 3.419918 2.923123 2.567930 12 C 2.560412 1.519012 2.498153 2.901518 3.527567 13 H 3.243324 2.095866 2.922784 3.417578 4.182223 14 H 3.330065 2.160749 3.372362 3.829761 4.201049 15 C 2.825742 3.780308 4.185407 3.780876 2.963176 16 C 2.255841 2.977674 3.056211 2.722657 2.631431 17 C 2.971856 2.264837 2.727677 3.057495 3.684449 18 C 3.770154 2.835665 3.785320 4.183887 4.456634 19 O 3.604543 3.616321 4.440613 4.436971 4.025923 20 H 2.507891 3.675127 3.369413 2.768128 2.585641 21 H 3.669495 2.509329 2.769580 3.369962 4.410764 22 O 3.299222 4.813431 5.104121 4.445734 3.052989 23 O 4.802306 3.306566 4.450566 5.102777 5.566963 6 7 8 9 10 6 H 0.000000 7 H 2.446297 0.000000 8 H 4.226333 2.451035 0.000000 9 C 3.527951 3.973938 3.459857 0.000000 10 H 4.199787 4.897193 4.268237 1.078679 0.000000 11 H 4.184840 4.440708 3.767572 1.084726 1.729745 12 C 2.212090 3.459511 3.973473 1.558903 2.198439 13 H 2.570823 3.767530 4.438178 2.163744 2.878830 14 H 2.496502 4.267323 4.897702 2.199004 2.354539 15 C 4.468899 5.041754 4.445882 2.912954 2.424981 16 C 3.690985 3.765608 3.286002 2.907667 2.967631 17 C 2.641364 3.292952 3.766748 3.253914 3.466423 18 C 2.978033 4.453463 5.040054 3.468100 3.350066 19 O 4.042186 5.283264 5.277732 3.177781 2.647561 20 H 4.415556 3.912988 2.972823 3.576077 3.705841 21 H 2.587218 2.977544 3.915191 4.106804 4.459519 22 O 5.580120 5.994780 4.990861 3.407428 2.691866 23 O 3.067525 5.000769 5.994447 4.303849 4.204744 11 12 13 14 15 11 H 0.000000 12 C 2.164649 0.000000 13 H 2.249755 1.084697 0.000000 14 H 2.879800 1.078984 1.730496 0.000000 15 C 3.904824 3.477704 4.522968 3.366621 0.000000 16 C 3.920827 3.258259 4.300149 3.474889 1.481148 17 C 4.297136 2.910550 3.925478 2.970206 2.309307 18 C 4.514752 2.915359 3.910494 2.428201 2.289299 19 O 4.189237 3.185908 4.198410 2.662667 1.395044 20 H 4.469591 4.112998 5.092435 4.469027 2.210200 21 H 5.088085 3.572994 4.468773 3.701196 3.305673 22 O 4.214667 4.317356 5.282921 4.226690 1.191211 23 O 5.271210 3.404227 4.216646 2.684890 3.416256 16 17 18 19 20 16 C 0.000000 17 C 1.372261 0.000000 18 C 2.309863 1.480386 0.000000 19 O 2.307107 2.306717 1.395959 0.000000 20 H 1.063327 2.179802 3.305488 3.277669 0.000000 21 H 2.179971 1.063118 2.210333 3.278303 2.639054 22 O 2.435470 3.474861 3.416584 2.267186 2.812144 23 O 3.475757 2.435645 1.191229 2.267366 4.442411 21 22 23 21 H 0.000000 22 O 4.441862 0.000000 23 O 2.813950 4.478630 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 1.359816 -1.365948 0.111789 2 6 0 1.379476 1.359492 0.102946 3 6 0 2.298551 0.686458 -0.658170 4 6 0 2.290085 -0.711074 -0.652547 5 1 0 1.223148 -2.425368 0.001356 6 1 0 1.255079 2.419581 -0.016362 7 1 0 2.855123 1.206720 -1.413931 8 1 0 2.839978 -1.244249 -1.404288 9 6 0 0.934489 -0.775318 1.445243 10 1 0 -0.019992 -1.164561 1.763056 11 1 0 1.660283 -1.124505 2.171824 12 6 0 0.946334 0.783532 1.440128 13 1 0 1.678228 1.125165 2.164134 14 1 0 -0.002110 1.189898 1.755609 15 6 0 -1.439295 -1.140834 -0.203044 16 6 0 -0.387968 -0.687654 -1.142798 17 6 0 -0.385125 0.684600 -1.146131 18 6 0 -1.431285 1.148447 -0.207017 19 8 0 -1.961281 0.006131 0.395411 20 1 0 -0.083319 -1.323401 -1.938838 21 1 0 -0.073057 1.315630 -1.942770 22 8 0 -1.822960 -2.233933 0.074302 23 8 0 -1.806237 2.244664 0.070014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2013180 0.9028041 0.6879865 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 824.5784666429 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 0.011572 -0.000175 0.013035 Ang= 2.00 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) = -605.603581825 A.U. after 12 cycles NFock= 12 Conv=0.93D-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 -0.000381757 0.000007032 -0.000177842 2 6 0.000009236 0.000259178 -0.000143332 3 6 -0.000248382 -0.000018948 0.000214762 4 6 0.000200181 -0.000038656 0.000163484 5 1 -0.000012283 0.000090236 0.000068941 6 1 -0.000007734 0.000046086 0.000087868 7 1 0.000008948 0.000027949 -0.000042015 8 1 0.000004198 -0.000044619 0.000041464 9 6 -0.000036381 -0.000075789 -0.000220005 10 1 0.000240485 0.000087748 -0.000101296 11 1 -0.000173115 -0.000157243 -0.000068315 12 6 0.000040580 -0.000009060 -0.000047811 13 1 -0.000127618 -0.000021128 -0.000026649 14 1 0.000053525 -0.000033760 -0.000102383 15 6 0.000285657 0.000100431 -0.000196205 16 6 0.000114646 0.000757454 0.000029546 17 6 -0.000363844 -0.001008955 -0.000088249 18 6 0.000083540 0.000145258 0.000209524 19 8 0.000488966 -0.000101363 0.000296734 20 1 -0.000170336 0.000068259 0.000053378 21 1 -0.000011816 -0.000117206 -0.000090623 22 8 -0.000018511 -0.000086276 0.000150892 23 8 0.000021815 0.000123370 -0.000011868 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008955 RMS 0.000211552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000726073 RMS 0.000122341 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 15 17 18 19 21 22 25 26 27 31 32 33 36 38 40 41 42 45 46 47 48 49 50 51 54 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 --- -0.06146 0.00111 0.00467 0.01087 0.01233 Eigenvalues --- 0.01616 0.01732 0.01823 0.02072 0.02386 Eigenvalues --- 0.02467 0.03022 0.03196 0.03611 0.04270 Eigenvalues --- 0.04749 0.04876 0.05246 0.05419 0.05666 Eigenvalues --- 0.06111 0.06792 0.06987 0.07495 0.07943 Eigenvalues --- 0.08080 0.08677 0.08937 0.10090 0.10359 Eigenvalues --- 0.11529 0.12769 0.13517 0.14568 0.15447 Eigenvalues --- 0.16026 0.20407 0.23177 0.24187 0.24921 Eigenvalues --- 0.25926 0.27757 0.28527 0.29446 0.30889 Eigenvalues --- 0.33545 0.35733 0.35827 0.35849 0.35887 Eigenvalues --- 0.35939 0.36013 0.36056 0.36328 0.37053 Eigenvalues --- 0.37076 0.42947 0.45437 0.49309 0.57858 Eigenvalues --- 0.59161 1.10358 1.111821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 D75 R9 R1 1 0.56191 0.53268 -0.16911 0.15483 -0.14899 D77 D84 R20 D67 D3 1 0.14141 0.13918 -0.13548 -0.13244 0.12122 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02424 -0.14899 -0.00001 -0.06146 2 R2 0.00083 0.00057 -0.00002 0.00111 3 R3 0.00256 0.00669 -0.00008 0.00467 4 R4 -0.43570 0.53268 0.00002 0.01087 5 R5 0.02440 -0.11980 0.00019 0.01233 6 R6 0.00082 -0.00048 -0.00009 0.01616 7 R7 0.00237 -0.00569 -0.00001 0.01732 8 R8 -0.43945 0.56191 -0.00009 0.01823 9 R9 -0.21570 0.15483 -0.00003 0.02072 10 R10 -0.00026 0.00118 0.00000 0.02386 11 R11 -0.00027 0.00169 0.00017 0.02467 12 R12 0.00065 0.00247 0.00009 0.03022 13 R13 -0.00047 -0.00013 -0.00008 0.03196 14 R14 -0.24364 -0.01126 -0.00010 0.03611 15 R15 -0.00047 0.00082 0.00004 0.04270 16 R16 0.00060 -0.00122 -0.00004 0.04749 17 R17 0.00169 0.01392 0.00013 0.04876 18 R18 0.06338 -0.00109 -0.00005 0.05246 19 R19 -0.00026 -0.00909 -0.00026 0.05419 20 R20 0.01133 -0.13548 0.00021 0.05666 21 R21 0.00249 -0.00372 0.00004 0.06111 22 R22 0.00199 0.01209 -0.00018 0.06792 23 R23 0.00252 -0.00291 0.00000 0.06987 24 R24 0.06333 -0.00329 -0.00003 0.07495 25 R25 -0.00026 -0.00933 -0.00016 0.07943 26 A1 0.05444 0.00950 -0.00015 0.08080 27 A2 -0.13867 0.03148 0.00002 0.08677 28 A3 0.00081 -0.03760 0.00011 0.08937 29 A4 0.05189 0.00944 0.00016 0.10090 30 A5 0.04793 -0.03074 0.00002 0.10359 31 A6 0.02860 -0.05347 -0.00002 0.11529 32 A7 0.05432 0.01198 -0.00004 0.12769 33 A8 -0.13846 0.03103 -0.00044 0.13517 34 A9 0.00200 -0.04907 0.00022 0.14568 35 A10 0.05212 0.00543 -0.00010 0.15447 36 A11 0.04548 -0.02107 0.00010 0.16026 37 A12 0.02955 -0.04771 -0.00001 0.20407 38 A13 0.04606 0.00947 -0.00005 0.23177 39 A14 -0.00719 0.01067 -0.00058 0.24187 40 A15 -0.03802 -0.01788 0.00012 0.24921 41 A16 0.04610 0.01710 0.00005 0.25926 42 A17 -0.00727 0.00605 -0.00064 0.27757 43 A18 -0.03791 -0.02071 0.00011 0.28527 44 A19 -0.00318 0.00809 -0.00009 0.29446 45 A20 0.00078 -0.01875 0.00073 0.30889 46 A21 0.04887 0.02196 -0.00002 0.33545 47 A22 0.00096 -0.00054 -0.00012 0.35733 48 A23 -0.04199 0.00135 0.00001 0.35827 49 A24 -0.00604 -0.01550 0.00000 0.35849 50 A25 0.04861 0.01413 -0.00004 0.35887 51 A26 0.00081 -0.01510 0.00023 0.35939 52 A27 -0.00300 0.00115 0.00015 0.36013 53 A28 -0.00590 -0.00480 0.00000 0.36056 54 A29 -0.04194 0.00765 0.00015 0.36328 55 A30 0.00085 -0.00580 -0.00004 0.37053 56 A31 -0.06336 0.00650 0.00006 0.37076 57 A32 0.00646 0.01235 -0.00019 0.42947 58 A33 0.05527 -0.01826 -0.00005 0.45437 59 A34 0.03036 -0.04681 0.00008 0.49309 60 A35 0.03392 -0.01448 0.00033 0.57858 61 A36 0.03084 -0.07340 0.00038 0.59161 62 A37 0.02935 0.01518 -0.00004 1.10358 63 A38 -0.12627 0.01883 -0.00010 1.11182 64 A39 0.04417 0.03098 0.000001000.00000 65 A40 0.03166 -0.01187 0.000001000.00000 66 A41 0.03131 -0.04539 0.000001000.00000 67 A42 0.03275 -0.08605 0.000001000.00000 68 A43 0.02906 0.01202 0.000001000.00000 69 A44 0.04474 0.02732 0.000001000.00000 70 A45 -0.12584 0.02975 0.000001000.00000 71 A46 -0.06312 0.00947 0.000001000.00000 72 A47 0.00614 0.00903 0.000001000.00000 73 A48 0.05519 -0.01810 0.000001000.00000 74 A49 0.04240 -0.03412 0.000001000.00000 75 D1 0.01229 -0.01428 0.000001000.00000 76 D2 0.01361 -0.02225 0.000001000.00000 77 D3 -0.06089 0.12122 0.000001000.00000 78 D4 -0.05957 0.11325 0.000001000.00000 79 D5 -0.05495 0.04265 0.000001000.00000 80 D6 -0.05362 0.03467 0.000001000.00000 81 D7 0.03284 -0.09090 0.000001000.00000 82 D8 0.03283 -0.09815 0.000001000.00000 83 D9 0.05299 -0.11666 0.000001000.00000 84 D10 -0.03444 0.03903 0.000001000.00000 85 D11 -0.03445 0.03178 0.000001000.00000 86 D12 -0.01429 0.01327 0.000001000.00000 87 D13 0.05040 -0.02242 0.000001000.00000 88 D14 0.05039 -0.02968 0.000001000.00000 89 D15 0.07055 -0.04818 0.000001000.00000 90 D16 0.00933 -0.00139 0.000001000.00000 91 D17 0.06029 -0.00617 0.000001000.00000 92 D18 0.13030 -0.00717 0.000001000.00000 93 D19 -0.05477 0.00201 0.000001000.00000 94 D20 -0.00380 -0.00278 0.000001000.00000 95 D21 0.06620 -0.00377 0.000001000.00000 96 D22 -0.12790 0.01301 0.000001000.00000 97 D23 -0.07694 0.00823 0.000001000.00000 98 D24 -0.00694 0.00724 0.000001000.00000 99 D25 -0.01232 0.01718 0.000001000.00000 100 D26 -0.01379 0.02494 0.000001000.00000 101 D27 0.06124 -0.11380 0.000001000.00000 102 D28 0.05977 -0.10604 0.000001000.00000 103 D29 0.05267 -0.03492 0.000001000.00000 104 D30 0.05120 -0.02716 0.000001000.00000 105 D31 -0.05313 0.10045 0.000001000.00000 106 D32 -0.03293 0.09292 0.000001000.00000 107 D33 -0.03296 0.07804 0.000001000.00000 108 D34 0.01466 -0.02666 0.000001000.00000 109 D35 0.03486 -0.03420 0.000001000.00000 110 D36 0.03482 -0.04907 0.000001000.00000 111 D37 -0.06772 0.02173 0.000001000.00000 112 D38 -0.04752 0.01420 0.000001000.00000 113 D39 -0.04756 -0.00068 0.000001000.00000 114 D40 -0.05929 0.00838 0.000001000.00000 115 D41 -0.00878 0.00138 0.000001000.00000 116 D42 -0.12921 0.01703 0.000001000.00000 117 D43 0.00446 0.00675 0.000001000.00000 118 D44 0.05497 -0.00025 0.000001000.00000 119 D45 -0.06546 0.01539 0.000001000.00000 120 D46 0.07725 -0.00451 0.000001000.00000 121 D47 0.12776 -0.01151 0.000001000.00000 122 D48 0.00733 0.00413 0.000001000.00000 123 D49 -0.00003 0.00145 0.000001000.00000 124 D50 0.00303 0.01323 0.000001000.00000 125 D51 -0.00290 -0.01034 0.000001000.00000 126 D52 0.00015 0.00145 0.000001000.00000 127 D53 -0.00011 0.01147 0.000001000.00000 128 D54 -0.02596 0.02482 0.000001000.00000 129 D55 0.00076 0.03045 0.000001000.00000 130 D56 -0.00091 -0.01798 0.000001000.00000 131 D57 -0.02675 -0.00463 0.000001000.00000 132 D58 -0.00003 0.00100 0.000001000.00000 133 D59 0.02583 -0.00859 0.000001000.00000 134 D60 -0.00002 0.00476 0.000001000.00000 135 D61 0.02670 0.01039 0.000001000.00000 136 D62 -0.05443 0.01309 0.000001000.00000 137 D63 -0.10962 0.04323 0.000001000.00000 138 D64 -0.01997 -0.09645 0.000001000.00000 139 D65 0.04511 -0.02289 0.000001000.00000 140 D66 -0.01008 0.00724 0.000001000.00000 141 D67 0.07957 -0.13244 0.000001000.00000 142 D68 0.18579 -0.06904 0.000001000.00000 143 D69 0.09654 -0.03658 0.000001000.00000 144 D70 -0.00006 -0.00484 0.000001000.00000 145 D71 -0.05952 0.04622 0.000001000.00000 146 D72 0.09335 -0.11670 0.000001000.00000 147 D73 0.05932 -0.05726 0.000001000.00000 148 D74 -0.00013 -0.00619 0.000001000.00000 149 D75 0.15274 -0.16911 0.000001000.00000 150 D76 -0.09335 0.09035 0.000001000.00000 151 D77 -0.15281 0.14141 0.000001000.00000 152 D78 0.00006 -0.02151 0.000001000.00000 153 D79 0.05672 -0.00529 0.000001000.00000 154 D80 -0.04249 0.01723 0.000001000.00000 155 D81 0.10995 -0.03290 0.000001000.00000 156 D82 0.01074 -0.01038 0.000001000.00000 157 D83 0.01920 0.11665 0.000001000.00000 158 D84 -0.08001 0.13918 0.000001000.00000 159 D85 -0.18593 0.06507 0.000001000.00000 160 D86 -0.09710 0.04466 0.000001000.00000 RFO step: Lambda0=7.421300970D-10 Lambda=-1.92968389D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00443968 RMS(Int)= 0.00000782 Iteration 2 RMS(Cart)= 0.00000997 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59001 -0.00015 0.00000 -0.00104 -0.00104 2.58897 R2 2.02936 0.00008 0.00000 0.00016 0.00016 2.02952 R3 2.87079 -0.00026 0.00000 -0.00063 -0.00063 2.87017 R4 4.26292 0.00012 0.00000 0.00944 0.00944 4.27236 R5 2.58897 0.00002 0.00000 0.00003 0.00003 2.58900 R6 2.02959 -0.00006 0.00000 -0.00006 -0.00006 2.02953 R7 2.87052 -0.00031 0.00000 -0.00030 -0.00030 2.87021 R8 4.27992 -0.00003 0.00000 -0.00819 -0.00819 4.27174 R9 2.64102 0.00002 0.00000 0.00006 0.00006 2.64108 R10 2.02793 0.00001 0.00000 0.00002 0.00002 2.02795 R11 2.02807 -0.00005 0.00000 -0.00010 -0.00010 2.02796 R12 2.03841 0.00021 0.00000 0.00057 0.00057 2.03898 R13 2.04983 0.00002 0.00000 0.00009 0.00009 2.04993 R14 2.94590 -0.00013 0.00000 -0.00019 -0.00019 2.94571 R15 2.04978 0.00008 0.00000 0.00015 0.00015 2.04993 R16 2.03898 0.00003 0.00000 -0.00003 -0.00003 2.03895 R17 2.79896 0.00042 0.00000 0.00057 0.00057 2.79953 R18 2.63625 0.00024 0.00000 0.00082 0.00081 2.63707 R19 2.25106 -0.00005 0.00000 -0.00007 -0.00007 2.25099 R20 2.59320 0.00073 0.00000 0.00163 0.00163 2.59483 R21 2.00940 0.00005 0.00000 -0.00004 -0.00004 2.00936 R22 2.79752 0.00037 0.00000 0.00198 0.00198 2.79951 R23 2.00900 0.00014 0.00000 0.00036 0.00036 2.00936 R24 2.63798 0.00013 0.00000 -0.00081 -0.00081 2.63717 R25 2.25110 -0.00011 0.00000 -0.00013 -0.00013 2.25096 A1 2.09486 0.00008 0.00000 0.00054 0.00054 2.09540 A2 2.08722 -0.00012 0.00000 0.00022 0.00022 2.08744 A3 1.64292 0.00018 0.00000 0.00120 0.00120 1.64411 A4 2.02437 0.00002 0.00000 -0.00004 -0.00004 2.02433 A5 1.71210 0.00000 0.00000 0.00185 0.00185 1.71395 A6 1.72576 -0.00016 0.00000 -0.00485 -0.00485 1.72091 A7 2.09541 0.00006 0.00000 0.00008 0.00007 2.09548 A8 2.08756 -0.00004 0.00000 -0.00011 -0.00011 2.08745 A9 1.64075 0.00019 0.00000 0.00305 0.00305 1.64380 A10 2.02530 -0.00004 0.00000 -0.00107 -0.00107 2.02423 A11 1.71390 -0.00005 0.00000 -0.00002 -0.00002 1.71388 A12 1.72171 -0.00009 0.00000 -0.00036 -0.00037 1.72134 A13 2.07710 -0.00004 0.00000 -0.00032 -0.00032 2.07678 A14 2.09556 0.00005 0.00000 0.00026 0.00026 2.09582 A15 2.08377 -0.00001 0.00000 -0.00024 -0.00024 2.08352 A16 2.07619 0.00007 0.00000 0.00060 0.00060 2.07679 A17 2.09559 -0.00001 0.00000 0.00027 0.00027 2.09586 A18 2.08388 -0.00005 0.00000 -0.00038 -0.00038 2.08350 A19 1.94557 -0.00012 0.00000 -0.00117 -0.00117 1.94440 A20 1.84986 -0.00003 0.00000 -0.00003 -0.00003 1.84984 A21 1.96467 0.00014 0.00000 0.00033 0.00034 1.96500 A22 1.85308 0.00012 0.00000 0.00141 0.00141 1.85449 A23 1.94822 0.00004 0.00000 0.00083 0.00083 1.94905 A24 1.89549 -0.00016 0.00000 -0.00138 -0.00138 1.89411 A25 1.96515 0.00000 0.00000 -0.00005 -0.00005 1.96510 A26 1.85017 -0.00004 0.00000 -0.00040 -0.00040 1.84977 A27 1.94468 -0.00006 0.00000 -0.00023 -0.00023 1.94445 A28 1.89429 -0.00003 0.00000 -0.00019 -0.00019 1.89410 A29 1.94870 0.00008 0.00000 0.00027 0.00027 1.94896 A30 1.85389 0.00005 0.00000 0.00061 0.00061 1.85450 A31 1.86107 0.00017 0.00000 0.00070 0.00070 1.86177 A32 2.28776 0.00005 0.00000 0.00036 0.00036 2.28812 A33 2.13419 -0.00022 0.00000 -0.00107 -0.00107 2.13312 A34 1.67607 0.00030 0.00000 0.00573 0.00573 1.68181 A35 1.87594 -0.00011 0.00000 -0.00132 -0.00133 1.87460 A36 1.58540 -0.00012 0.00000 -0.00659 -0.00658 1.57881 A37 1.88491 -0.00011 0.00000 0.00009 0.00009 1.88501 A38 2.08912 0.00004 0.00000 0.00056 0.00057 2.08968 A39 2.20865 0.00006 0.00000 0.00092 0.00091 2.20956 A40 1.87367 -0.00007 0.00000 0.00091 0.00090 1.87457 A41 1.67837 0.00024 0.00000 0.00261 0.00262 1.68099 A42 1.57848 -0.00007 0.00000 0.00106 0.00106 1.57955 A43 1.88633 -0.00020 0.00000 -0.00121 -0.00121 1.88512 A44 2.20930 0.00009 0.00000 0.00019 0.00019 2.20948 A45 2.09073 0.00008 0.00000 -0.00109 -0.00110 2.08963 A46 1.86050 0.00027 0.00000 0.00117 0.00117 1.86167 A47 2.28936 -0.00007 0.00000 -0.00115 -0.00115 2.28821 A48 2.13314 -0.00020 0.00000 0.00000 0.00000 2.13314 A49 1.92367 -0.00012 0.00000 -0.00037 -0.00037 1.92330 D1 2.95628 0.00011 0.00000 0.00087 0.00087 2.95714 D2 0.06602 0.00006 0.00000 -0.00127 -0.00127 0.06475 D3 -0.61239 0.00009 0.00000 0.00276 0.00276 -0.60963 D4 2.78054 0.00004 0.00000 0.00063 0.00063 2.78117 D5 1.17917 -0.00001 0.00000 -0.00213 -0.00213 1.17704 D6 -1.71109 -0.00007 0.00000 -0.00426 -0.00427 -1.71535 D7 2.77884 0.00002 0.00000 -0.00001 -0.00001 2.77883 D8 -1.49560 0.00008 0.00000 0.00105 0.00105 -1.49454 D9 0.57409 -0.00005 0.00000 -0.00045 -0.00045 0.57364 D10 -0.77313 0.00001 0.00000 0.00194 0.00194 -0.77119 D11 1.23562 0.00008 0.00000 0.00301 0.00301 1.23863 D12 -2.97788 -0.00005 0.00000 0.00151 0.00151 -2.97637 D13 1.03460 -0.00007 0.00000 0.00144 0.00144 1.03605 D14 3.04335 0.00000 0.00000 0.00251 0.00251 3.04586 D15 -1.17014 -0.00013 0.00000 0.00100 0.00101 -1.16914 D16 -2.95268 0.00015 0.00000 0.00434 0.00434 -2.94834 D17 -1.01466 0.00011 0.00000 0.00630 0.00630 -1.00836 D18 1.23637 0.00010 0.00000 0.00419 0.00420 1.24058 D19 1.21633 0.00003 0.00000 0.00322 0.00322 1.21955 D20 -3.12884 -0.00001 0.00000 0.00518 0.00517 -3.12367 D21 -0.87781 -0.00002 0.00000 0.00307 0.00308 -0.87473 D22 -0.84396 0.00004 0.00000 0.00398 0.00398 -0.83999 D23 1.09406 0.00001 0.00000 0.00594 0.00593 1.09999 D24 -2.93810 -0.00001 0.00000 0.00383 0.00384 -2.93426 D25 -2.95546 -0.00005 0.00000 -0.00174 -0.00173 -2.95719 D26 -0.06175 -0.00006 0.00000 -0.00314 -0.00314 -0.06489 D27 0.60815 0.00002 0.00000 0.00147 0.00147 0.60962 D28 -2.78133 0.00000 0.00000 0.00007 0.00007 -2.78126 D29 -1.17745 0.00001 0.00000 0.00010 0.00010 -1.17735 D30 1.71625 0.00000 0.00000 -0.00130 -0.00130 1.71495 D31 -0.57378 0.00000 0.00000 0.00077 0.00077 -0.57301 D32 1.49492 -0.00006 0.00000 0.00025 0.00025 1.49517 D33 -2.77882 -0.00005 0.00000 0.00063 0.00063 -2.77819 D34 2.97342 0.00004 0.00000 0.00359 0.00359 2.97701 D35 -1.24107 -0.00002 0.00000 0.00308 0.00308 -1.23799 D36 0.76837 -0.00001 0.00000 0.00346 0.00346 0.77183 D37 1.16555 0.00016 0.00000 0.00411 0.00411 1.16966 D38 -3.04894 0.00010 0.00000 0.00359 0.00359 -3.04535 D39 -1.03950 0.00011 0.00000 0.00397 0.00397 -1.03552 D40 1.00634 -0.00002 0.00000 0.00434 0.00434 1.01068 D41 2.94621 -0.00016 0.00000 0.00424 0.00424 2.95046 D42 -1.24194 -0.00007 0.00000 0.00346 0.00347 -1.23848 D43 3.12092 0.00007 0.00000 0.00506 0.00506 3.12598 D44 -1.22239 -0.00007 0.00000 0.00496 0.00496 -1.21742 D45 0.87265 0.00002 0.00000 0.00418 0.00418 0.87683 D46 -1.10154 -0.00001 0.00000 0.00384 0.00385 -1.09769 D47 0.83833 -0.00015 0.00000 0.00375 0.00375 0.84209 D48 2.93337 -0.00006 0.00000 0.00297 0.00297 2.93634 D49 0.00304 -0.00003 0.00000 -0.00322 -0.00322 -0.00018 D50 2.89501 0.00003 0.00000 -0.00101 -0.00101 2.89400 D51 -2.89236 -0.00003 0.00000 -0.00190 -0.00190 -2.89426 D52 -0.00040 0.00003 0.00000 0.00031 0.00031 -0.00008 D53 0.00069 0.00000 0.00000 -0.00112 -0.00112 -0.00043 D54 -2.04196 0.00006 0.00000 -0.00048 -0.00047 -2.04244 D55 2.20358 -0.00002 0.00000 -0.00125 -0.00125 2.20232 D56 -2.20263 0.00003 0.00000 -0.00048 -0.00048 -2.20311 D57 2.03791 0.00009 0.00000 0.00016 0.00016 2.03807 D58 0.00026 0.00000 0.00000 -0.00062 -0.00062 -0.00036 D59 2.04345 -0.00005 0.00000 -0.00184 -0.00184 2.04161 D60 0.00080 0.00001 0.00000 -0.00119 -0.00119 -0.00039 D61 -2.03685 -0.00008 0.00000 -0.00197 -0.00197 -2.03882 D62 1.85640 -0.00003 0.00000 0.00477 0.00476 1.86117 D63 -0.07407 0.00000 0.00000 0.00395 0.00396 -0.07011 D64 -2.77875 0.00001 0.00000 0.00053 0.00053 -2.77821 D65 -1.26607 0.00002 0.00000 0.00575 0.00575 -1.26032 D66 3.08664 0.00005 0.00000 0.00494 0.00494 3.09158 D67 0.38197 0.00006 0.00000 0.00151 0.00152 0.38348 D68 0.12071 -0.00004 0.00000 -0.00358 -0.00358 0.11713 D69 -3.03793 -0.00008 0.00000 -0.00444 -0.00444 -3.04237 D70 0.00461 -0.00005 0.00000 -0.00589 -0.00589 -0.00128 D71 -1.78834 -0.00021 0.00000 -0.00872 -0.00872 -1.79706 D72 1.81979 -0.00016 0.00000 -0.00360 -0.00360 1.81619 D73 1.79534 0.00019 0.00000 0.00005 0.00005 1.79539 D74 0.00239 0.00003 0.00000 -0.00278 -0.00278 -0.00039 D75 -2.67266 0.00009 0.00000 0.00234 0.00234 -2.67032 D76 -1.82146 0.00017 0.00000 0.00363 0.00364 -1.81783 D77 2.66877 0.00001 0.00000 0.00080 0.00081 2.66958 D78 -0.00628 0.00007 0.00000 0.00592 0.00593 -0.00036 D79 -1.85918 -0.00002 0.00000 -0.00102 -0.00102 -1.86020 D80 1.26134 0.00005 0.00000 -0.00009 -0.00009 1.26125 D81 0.07007 -0.00005 0.00000 0.00069 0.00069 0.07076 D82 -3.09259 0.00002 0.00000 0.00162 0.00161 -3.09098 D83 2.78242 -0.00009 0.00000 -0.00361 -0.00361 2.77881 D84 -0.38025 -0.00002 0.00000 -0.00268 -0.00268 -0.38293 D85 -0.11926 0.00005 0.00000 0.00190 0.00190 -0.11736 D86 3.04108 -0.00001 0.00000 0.00109 0.00110 3.04218 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.015400 0.001800 NO RMS Displacement 0.004442 0.001200 NO Predicted change in Energy=-9.659653D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042131 1.365877 0.004943 2 6 0 -1.036533 -1.359749 0.004122 3 6 0 -1.956256 -0.697381 -0.765548 4 6 0 -1.959047 0.700217 -0.765203 5 1 0 -0.913534 2.426160 -0.107679 6 1 0 -0.903685 -2.419466 -0.108947 7 1 0 -2.502860 -1.224726 -1.523689 8 1 0 -2.507701 1.225730 -1.523143 9 6 0 -0.621858 0.782973 1.343013 10 1 0 0.326330 1.183463 1.666658 11 1 0 -1.357731 1.125681 2.062583 12 6 0 -0.618333 -0.775825 1.342423 13 1 0 -1.352367 -1.122394 2.062023 14 1 0 0.331795 -1.172171 1.665436 15 6 0 1.772198 1.151608 -0.281051 16 6 0 0.729385 0.693312 -1.228253 17 6 0 0.731289 -0.679809 -1.229721 18 6 0 1.775697 -1.137391 -0.283951 19 8 0 2.298072 0.007180 0.319860 20 1 0 0.425913 1.327689 -2.025805 21 1 0 0.429274 -1.313256 -2.028565 22 8 0 2.147158 2.246451 0.001106 23 8 0 2.154141 -2.231765 -0.004698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725632 0.000000 3 C 2.384599 1.370041 0.000000 4 C 1.370023 2.384608 1.397601 0.000000 5 H 1.073975 3.789556 3.358060 2.122337 0.000000 6 H 3.789586 1.073980 2.122406 3.358108 4.845636 7 H 3.343899 2.121921 1.073148 2.139261 4.226110 8 H 2.121928 3.343886 2.139251 1.073152 2.446618 9 C 1.518828 2.560438 2.901395 2.497899 2.211255 10 H 2.160384 3.330068 3.829282 3.372006 2.495963 11 H 2.095514 3.243114 3.417617 2.922152 2.568773 12 C 2.560340 1.518851 2.497945 2.901431 3.527413 13 H 3.243350 2.095482 2.922409 3.418068 4.182394 14 H 3.329654 2.160432 3.371985 3.829073 4.200329 15 C 2.836927 3.778519 4.189852 3.789505 2.977868 16 C 2.260837 2.975277 3.059540 2.728026 2.637732 17 C 2.975609 2.260505 2.727391 3.059111 3.689372 18 C 3.780207 2.835677 3.788537 4.190074 4.467877 19 O 3.619694 3.617703 4.446776 4.447552 4.043348 20 H 2.506103 3.671740 3.371036 2.769634 2.584562 21 H 3.671232 2.506506 2.768622 3.369605 4.413182 22 O 3.308624 4.810465 5.108024 4.454097 3.067892 23 O 4.812409 3.307701 4.452930 5.108151 5.578306 6 7 8 9 10 6 H 0.000000 7 H 2.446683 0.000000 8 H 4.226141 2.450460 0.000000 9 C 3.527496 3.973286 3.459376 0.000000 10 H 4.200811 4.897142 4.267124 1.078980 0.000000 11 H 4.182077 4.438138 3.766944 1.084776 1.730941 12 C 2.211212 3.459414 3.973336 1.558801 2.199165 13 H 2.568428 3.767152 4.438682 2.163572 2.879464 14 H 2.496115 4.267147 4.896907 2.199090 2.355641 15 C 4.465707 5.046506 4.457109 2.916330 2.425927 16 C 3.689058 3.770086 3.293805 2.906080 2.963648 17 C 2.637363 3.292881 3.769380 3.254182 3.467678 18 C 2.975471 4.455403 5.046526 3.476072 3.360343 19 O 4.040264 5.288214 5.289326 3.189778 2.661817 20 H 4.413995 3.917225 2.978112 3.569801 3.696621 21 H 2.585617 2.976600 3.915064 4.106896 4.460817 22 O 5.575889 5.999727 5.003290 3.407335 2.686898 23 O 3.065354 5.000911 5.999393 4.314063 4.218781 11 12 13 14 15 11 H 0.000000 12 C 2.163576 0.000000 13 H 2.248082 1.084777 0.000000 14 H 2.879643 1.078967 1.730941 0.000000 15 C 3.910210 3.473514 4.519290 3.356117 0.000000 16 C 3.920790 3.253164 4.296091 3.465766 1.481447 17 C 4.296867 2.906307 3.920853 2.963773 2.310315 18 C 4.521734 2.916710 3.910064 2.426143 2.289003 19 O 4.201549 3.188126 4.199616 2.658513 1.395475 20 H 4.465099 4.106115 5.086800 4.459083 2.210804 21 H 5.087170 3.570697 4.465825 3.697980 3.306479 22 O 4.217826 4.310594 5.276663 4.213373 1.191172 23 O 5.280089 3.408974 4.218724 2.689430 3.416060 16 17 18 19 20 16 C 0.000000 17 C 1.373123 0.000000 18 C 2.310400 1.481435 0.000000 19 O 2.308291 2.308239 1.395531 0.000000 20 H 1.063306 2.181067 3.306447 3.278852 0.000000 21 H 2.181028 1.063306 2.210761 3.278881 2.640949 22 O 2.435907 3.476006 3.416084 2.266873 2.813392 23 O 3.476074 2.435931 1.191158 2.266921 4.443125 21 22 23 21 H 0.000000 22 O 4.443220 0.000000 23 O 2.813337 4.478226 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 1.374326 -1.362115 0.105532 2 6 0 1.370978 1.363513 0.108660 3 6 0 2.297003 0.701500 -0.653725 4 6 0 2.298641 -0.696099 -0.655406 5 1 0 1.245868 -2.422125 -0.009791 6 1 0 1.240019 2.423504 -0.004038 7 1 0 2.850800 1.229494 -1.406172 8 1 0 2.853620 -1.220963 -1.409178 9 6 0 0.942581 -0.780814 1.440644 10 1 0 -0.008793 -1.180983 1.755208 11 1 0 1.671706 -1.125187 2.166262 12 6 0 0.940344 0.777985 1.442309 13 1 0 1.668197 1.122890 2.168953 14 1 0 -0.012308 1.174654 1.757393 15 6 0 -1.437155 -1.145076 -0.205305 16 6 0 -0.385535 -0.686270 -1.142470 17 6 0 -0.386296 0.686853 -1.141941 18 6 0 -1.438744 1.143926 -0.204878 19 8 0 -1.967441 -0.001088 0.392557 20 1 0 -0.075463 -1.319736 -1.938206 21 1 0 -0.076627 1.321212 -1.937122 22 8 0 -1.815524 -2.240017 0.071880 23 8 0 -1.818770 2.238208 0.072584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022956 0.9008322 0.6865482 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 824.2816124222 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001689 0.000150 -0.002329 Ang= -0.33 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) = -605.603591215 A.U. after 11 cycles NFock= 11 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 0.000019049 -0.000004885 0.000018601 2 6 0.000004313 0.000007987 0.000011647 3 6 -0.000006188 0.000013152 -0.000001339 4 6 -0.000004827 -0.000014435 -0.000005744 5 1 0.000002062 0.000002087 0.000003964 6 1 -0.000000782 0.000001195 -0.000005694 7 1 -0.000001201 -0.000000328 -0.000000816 8 1 0.000002304 -0.000000898 0.000001729 9 6 -0.000005910 0.000009686 -0.000004335 10 1 0.000001594 0.000004056 -0.000003782 11 1 -0.000003821 -0.000001623 -0.000002379 12 6 -0.000000727 -0.000016506 -0.000002855 13 1 0.000001603 0.000002795 -0.000002947 14 1 0.000009842 -0.000001942 0.000001165 15 6 -0.000011073 0.000027213 -0.000014019 16 6 -0.000009607 0.000012282 -0.000006864 17 6 -0.000005270 -0.000020885 -0.000006106 18 6 0.000003703 0.000018810 0.000013495 19 8 0.000003443 -0.000026856 0.000015128 20 1 0.000003165 -0.000003162 -0.000006956 21 1 0.000003834 -0.000001801 -0.000005661 22 8 -0.000000561 0.000000594 0.000003123 23 8 -0.000004942 -0.000006536 0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027213 RMS 0.000009060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028182 RMS 0.000004507 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 15 17 18 19 21 22 25 26 27 32 33 36 38 40 41 42 45 46 47 48 49 50 51 54 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 --- -0.06164 0.00131 0.00374 0.01071 0.01145 Eigenvalues --- 0.01645 0.01725 0.01822 0.02040 0.02388 Eigenvalues --- 0.02614 0.03046 0.03192 0.03557 0.04236 Eigenvalues --- 0.04663 0.04758 0.05340 0.05424 0.05681 Eigenvalues --- 0.06071 0.06637 0.06986 0.07482 0.07820 Eigenvalues --- 0.08067 0.08678 0.08930 0.10101 0.10337 Eigenvalues --- 0.11534 0.12795 0.13552 0.14576 0.15449 Eigenvalues --- 0.16013 0.20408 0.23232 0.24215 0.24917 Eigenvalues --- 0.25929 0.27775 0.28559 0.29447 0.30924 Eigenvalues --- 0.33580 0.35739 0.35827 0.35850 0.35887 Eigenvalues --- 0.35944 0.36014 0.36058 0.36377 0.37056 Eigenvalues --- 0.37076 0.43144 0.45493 0.49341 0.57844 Eigenvalues --- 0.59179 1.10358 1.111801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 D75 R9 R1 1 0.56472 0.52746 -0.16878 0.15582 -0.14917 D77 R20 D84 D67 D72 1 0.14107 -0.13940 0.13854 -0.13235 -0.12013 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02436 -0.14917 -0.00001 -0.06164 2 R2 0.00082 0.00022 0.00001 0.00131 3 R3 0.00249 0.00913 -0.00001 0.00374 4 R4 -0.43598 0.52746 0.00000 0.01071 5 R5 0.02418 -0.11992 0.00000 0.01145 6 R6 0.00082 -0.00014 0.00000 0.01645 7 R7 0.00247 -0.00372 0.00000 0.01725 8 R8 -0.43866 0.56472 -0.00001 0.01822 9 R9 -0.21574 0.15582 0.00001 0.02040 10 R10 -0.00027 0.00102 0.00000 0.02388 11 R11 -0.00027 0.00196 -0.00001 0.02614 12 R12 0.00060 0.00132 0.00001 0.03046 13 R13 -0.00047 -0.00011 0.00000 0.03192 14 R14 -0.24374 -0.00967 0.00000 0.03557 15 R15 -0.00048 0.00073 0.00000 0.04236 16 R16 0.00060 -0.00173 0.00002 0.04663 17 R17 0.00175 0.01293 0.00001 0.04758 18 R18 0.06331 -0.00362 0.00000 0.05340 19 R19 -0.00025 -0.00918 0.00000 0.05424 20 R20 0.01115 -0.13940 0.00000 0.05681 21 R21 0.00248 -0.00397 0.00000 0.06071 22 R22 0.00177 0.01126 0.00001 0.06637 23 R23 0.00248 -0.00372 0.00000 0.06986 24 R24 0.06330 -0.00463 0.00000 0.07482 25 R25 -0.00025 -0.00934 -0.00001 0.07820 26 A1 0.05436 0.00999 0.00001 0.08067 27 A2 -0.13873 0.03102 0.00000 0.08678 28 A3 0.00041 -0.03813 -0.00001 0.08930 29 A4 0.05220 0.00937 0.00001 0.10101 30 A5 0.04775 -0.03253 0.00000 0.10337 31 A6 0.02884 -0.05157 0.00000 0.11534 32 A7 0.05425 0.01190 0.00000 0.12795 33 A8 -0.13854 0.03198 -0.00002 0.13552 34 A9 0.00163 -0.05021 0.00001 0.14576 35 A10 0.05216 0.00591 0.00000 0.15449 36 A11 0.04541 -0.01982 0.00000 0.16013 37 A12 0.02984 -0.05028 0.00000 0.20408 38 A13 0.04609 0.01011 0.00000 0.23232 39 A14 -0.00723 0.01109 0.00000 0.24215 40 A15 -0.03801 -0.01791 0.00001 0.24917 41 A16 0.04627 0.01689 0.00001 0.25929 42 A17 -0.00736 0.00647 -0.00001 0.27775 43 A18 -0.03807 -0.02107 -0.00002 0.28559 44 A19 -0.00311 0.00899 0.00000 0.29447 45 A20 0.00086 -0.01873 0.00000 0.30924 46 A21 0.04883 0.02162 -0.00001 0.33580 47 A22 0.00083 -0.00205 0.00001 0.35739 48 A23 -0.04195 0.00092 -0.00001 0.35827 49 A24 -0.00601 -0.01415 0.00000 0.35850 50 A25 0.04882 0.01390 0.00000 0.35887 51 A26 0.00075 -0.01390 0.00000 0.35944 52 A27 -0.00299 0.00110 0.00000 0.36014 53 A28 -0.00592 -0.00436 0.00000 0.36058 54 A29 -0.04202 0.00851 0.00000 0.36377 55 A30 0.00082 -0.00811 0.00000 0.37056 56 A31 -0.06320 0.00596 0.00000 0.37076 57 A32 0.00627 0.01140 0.00001 0.43144 58 A33 0.05522 -0.01675 0.00000 0.45493 59 A34 0.02995 -0.04400 0.00000 0.49341 60 A35 0.03402 -0.01288 0.00003 0.57844 61 A36 0.03136 -0.07694 0.00000 0.59179 62 A37 0.02935 0.01516 0.00000 1.10358 63 A38 -0.12639 0.01776 0.00000 1.11180 64 A39 0.04465 0.03140 0.000001000.00000 65 A40 0.03158 -0.01184 0.000001000.00000 66 A41 0.03081 -0.03991 0.000001000.00000 67 A42 0.03283 -0.09087 0.000001000.00000 68 A43 0.02923 0.01293 0.000001000.00000 69 A44 0.04445 0.02756 0.000001000.00000 70 A45 -0.12602 0.02939 0.000001000.00000 71 A46 -0.06316 0.00807 0.000001000.00000 72 A47 0.00624 0.00952 0.000001000.00000 73 A48 0.05520 -0.01721 0.000001000.00000 74 A49 0.04265 -0.03338 0.000001000.00000 75 D1 0.01218 -0.01683 0.000001000.00000 76 D2 0.01374 -0.02415 0.000001000.00000 77 D3 -0.06100 0.11927 0.000001000.00000 78 D4 -0.05944 0.11195 0.000001000.00000 79 D5 -0.05480 0.04247 0.000001000.00000 80 D6 -0.05325 0.03516 0.000001000.00000 81 D7 0.03286 -0.08778 0.000001000.00000 82 D8 0.03277 -0.09634 0.000001000.00000 83 D9 0.05296 -0.11339 0.000001000.00000 84 D10 -0.03448 0.04282 0.000001000.00000 85 D11 -0.03457 0.03426 0.000001000.00000 86 D12 -0.01438 0.01721 0.000001000.00000 87 D13 0.04998 -0.01962 0.000001000.00000 88 D14 0.04989 -0.02817 0.000001000.00000 89 D15 0.07008 -0.04522 0.000001000.00000 90 D16 0.00882 -0.00512 0.000001000.00000 91 D17 0.05993 -0.00861 0.000001000.00000 92 D18 0.12994 -0.00954 0.000001000.00000 93 D19 -0.05526 -0.00161 0.000001000.00000 94 D20 -0.00415 -0.00510 0.000001000.00000 95 D21 0.06586 -0.00603 0.000001000.00000 96 D22 -0.12843 0.00928 0.000001000.00000 97 D23 -0.07732 0.00579 0.000001000.00000 98 D24 -0.00731 0.00486 0.000001000.00000 99 D25 -0.01217 0.01723 0.000001000.00000 100 D26 -0.01370 0.02952 0.000001000.00000 101 D27 0.06091 -0.11647 0.000001000.00000 102 D28 0.05938 -0.10418 0.000001000.00000 103 D29 0.05276 -0.03415 0.000001000.00000 104 D30 0.05123 -0.02186 0.000001000.00000 105 D31 -0.05295 0.10468 0.000001000.00000 106 D32 -0.03274 0.09830 0.000001000.00000 107 D33 -0.03284 0.08134 0.000001000.00000 108 D34 0.01431 -0.02482 0.000001000.00000 109 D35 0.03451 -0.03120 0.000001000.00000 110 D36 0.03442 -0.04815 0.000001000.00000 111 D37 -0.06802 0.02331 0.000001000.00000 112 D38 -0.04782 0.01694 0.000001000.00000 113 D39 -0.04791 -0.00002 0.000001000.00000 114 D40 -0.05980 0.00588 0.000001000.00000 115 D41 -0.00913 0.00181 0.000001000.00000 116 D42 -0.12963 0.01645 0.000001000.00000 117 D43 0.00399 0.00397 0.000001000.00000 118 D44 0.05466 -0.00010 0.000001000.00000 119 D45 -0.06583 0.01454 0.000001000.00000 120 D46 0.07681 -0.00707 0.000001000.00000 121 D47 0.12749 -0.01114 0.000001000.00000 122 D48 0.00699 0.00350 0.000001000.00000 123 D49 0.00010 0.00301 0.000001000.00000 124 D50 0.00289 0.01422 0.000001000.00000 125 D51 -0.00273 -0.01336 0.000001000.00000 126 D52 0.00006 -0.00215 0.000001000.00000 127 D53 -0.00007 0.00722 0.000001000.00000 128 D54 -0.02592 0.01896 0.000001000.00000 129 D55 0.00092 0.02664 0.000001000.00000 130 D56 -0.00098 -0.02284 0.000001000.00000 131 D57 -0.02683 -0.01110 0.000001000.00000 132 D58 0.00001 -0.00342 0.000001000.00000 133 D59 0.02587 -0.01217 0.000001000.00000 134 D60 0.00002 -0.00043 0.000001000.00000 135 D61 0.02686 0.00725 0.000001000.00000 136 D62 -0.05469 0.01531 0.000001000.00000 137 D63 -0.11015 0.04267 0.000001000.00000 138 D64 -0.02027 -0.09690 0.000001000.00000 139 D65 0.04483 -0.02014 0.000001000.00000 140 D66 -0.01063 0.00722 0.000001000.00000 141 D67 0.07925 -0.13235 0.000001000.00000 142 D68 0.18627 -0.06811 0.000001000.00000 143 D69 0.09710 -0.03617 0.000001000.00000 144 D70 -0.00002 -0.00188 0.000001000.00000 145 D71 -0.05901 0.04265 0.000001000.00000 146 D72 0.09353 -0.12013 0.000001000.00000 147 D73 0.05907 -0.05053 0.000001000.00000 148 D74 0.00007 -0.00601 0.000001000.00000 149 D75 0.15261 -0.16878 0.000001000.00000 150 D76 -0.09369 0.09654 0.000001000.00000 151 D77 -0.15268 0.14107 0.000001000.00000 152 D78 -0.00015 -0.02171 0.000001000.00000 153 D79 0.05691 -0.00748 0.000001000.00000 154 D80 -0.04251 0.01430 0.000001000.00000 155 D81 0.10999 -0.03267 0.000001000.00000 156 D82 0.01058 -0.01089 0.000001000.00000 157 D83 0.02014 0.11676 0.000001000.00000 158 D84 -0.07927 0.13854 0.000001000.00000 159 D85 -0.18621 0.06439 0.000001000.00000 160 D86 -0.09714 0.04465 0.000001000.00000 RFO step: Lambda0=1.924833563D-09 Lambda=-8.43595896D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076300 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58897 0.00001 0.00000 0.00001 0.00001 2.58898 R2 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 R3 2.87017 -0.00001 0.00000 -0.00003 -0.00003 2.87014 R4 4.27236 -0.00001 0.00000 -0.00031 -0.00031 4.27205 R5 2.58900 0.00001 0.00000 -0.00002 -0.00002 2.58899 R6 2.02953 0.00000 0.00000 -0.00001 -0.00001 2.02952 R7 2.87021 0.00000 0.00000 -0.00006 -0.00006 2.87015 R8 4.27174 -0.00001 0.00000 0.00058 0.00058 4.27231 R9 2.64108 -0.00001 0.00000 -0.00001 -0.00001 2.64107 R10 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R11 2.02796 0.00000 0.00000 -0.00001 -0.00001 2.02796 R12 2.03898 0.00000 0.00000 0.00001 0.00001 2.03898 R13 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R14 2.94571 0.00001 0.00000 0.00002 0.00002 2.94573 R15 2.04993 0.00000 0.00000 -0.00001 -0.00001 2.04993 R16 2.03895 0.00001 0.00000 0.00004 0.00004 2.03899 R17 2.79953 0.00000 0.00000 0.00003 0.00003 2.79956 R18 2.63707 0.00003 0.00000 0.00000 0.00000 2.63707 R19 2.25099 0.00000 0.00000 0.00000 0.00000 2.25099 R20 2.59483 0.00001 0.00000 0.00005 0.00005 2.59488 R21 2.00936 0.00000 0.00000 0.00001 0.00001 2.00937 R22 2.79951 0.00000 0.00000 0.00000 0.00000 2.79951 R23 2.00936 0.00000 0.00000 0.00002 0.00002 2.00937 R24 2.63717 0.00000 0.00000 0.00004 0.00004 2.63721 R25 2.25096 0.00000 0.00000 0.00000 0.00000 2.25097 A1 2.09540 0.00000 0.00000 0.00007 0.00007 2.09547 A2 2.08744 0.00000 0.00000 -0.00001 -0.00001 2.08742 A3 1.64411 0.00000 0.00000 -0.00014 -0.00014 1.64397 A4 2.02433 0.00000 0.00000 -0.00007 -0.00007 2.02426 A5 1.71395 0.00000 0.00000 -0.00013 -0.00013 1.71383 A6 1.72091 0.00000 0.00000 0.00030 0.00030 1.72121 A7 2.09548 0.00000 0.00000 -0.00002 -0.00002 2.09546 A8 2.08745 0.00000 0.00000 0.00001 0.00001 2.08747 A9 1.64380 0.00000 0.00000 0.00011 0.00011 1.64391 A10 2.02423 0.00000 0.00000 0.00005 0.00005 2.02428 A11 1.71388 0.00000 0.00000 -0.00002 -0.00002 1.71386 A12 1.72134 0.00000 0.00000 -0.00021 -0.00021 1.72113 A13 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A14 2.09582 0.00000 0.00000 0.00001 0.00001 2.09584 A15 2.08352 0.00000 0.00000 -0.00003 -0.00003 2.08350 A16 2.07679 0.00000 0.00000 -0.00001 -0.00001 2.07678 A17 2.09586 0.00000 0.00000 -0.00001 -0.00001 2.09584 A18 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 A19 1.94440 0.00000 0.00000 -0.00001 -0.00001 1.94439 A20 1.84984 0.00000 0.00000 -0.00005 -0.00005 1.84979 A21 1.96500 0.00000 0.00000 0.00005 0.00005 1.96505 A22 1.85449 0.00000 0.00000 0.00003 0.00003 1.85452 A23 1.94905 0.00000 0.00000 0.00000 0.00000 1.94905 A24 1.89411 0.00000 0.00000 -0.00002 -0.00002 1.89409 A25 1.96510 0.00000 0.00000 -0.00005 -0.00005 1.96505 A26 1.84977 0.00000 0.00000 -0.00003 -0.00003 1.84973 A27 1.94445 0.00000 0.00000 0.00003 0.00003 1.94448 A28 1.89410 0.00000 0.00000 -0.00006 -0.00006 1.89404 A29 1.94896 0.00000 0.00000 0.00011 0.00011 1.94907 A30 1.85450 0.00000 0.00000 0.00000 0.00000 1.85450 A31 1.86177 -0.00001 0.00000 -0.00003 -0.00003 1.86174 A32 2.28812 0.00000 0.00000 0.00001 0.00001 2.28813 A33 2.13312 0.00000 0.00000 0.00002 0.00002 2.13314 A34 1.68181 -0.00001 0.00000 -0.00067 -0.00067 1.68114 A35 1.87460 0.00000 0.00000 -0.00001 -0.00001 1.87459 A36 1.57881 0.00001 0.00000 0.00051 0.00051 1.57933 A37 1.88501 0.00000 0.00000 0.00004 0.00004 1.88505 A38 2.08968 0.00000 0.00000 0.00006 0.00006 2.08974 A39 2.20956 0.00000 0.00000 -0.00007 -0.00007 2.20948 A40 1.87457 0.00000 0.00000 -0.00003 -0.00003 1.87454 A41 1.68099 -0.00001 0.00000 0.00008 0.00008 1.68107 A42 1.57955 0.00001 0.00000 -0.00017 -0.00017 1.57938 A43 1.88512 0.00000 0.00000 -0.00006 -0.00006 1.88506 A44 2.20948 0.00000 0.00000 0.00004 0.00004 2.20952 A45 2.08963 0.00000 0.00000 0.00010 0.00010 2.08972 A46 1.86167 0.00000 0.00000 0.00006 0.00006 1.86173 A47 2.28821 -0.00001 0.00000 0.00000 0.00000 2.28820 A48 2.13314 0.00000 0.00000 -0.00005 -0.00005 2.13308 A49 1.92330 0.00000 0.00000 -0.00002 -0.00002 1.92328 D1 2.95714 0.00000 0.00000 -0.00001 -0.00001 2.95713 D2 0.06475 0.00000 0.00000 0.00009 0.00009 0.06484 D3 -0.60963 0.00000 0.00000 -0.00005 -0.00005 -0.60968 D4 2.78117 0.00000 0.00000 0.00005 0.00005 2.78122 D5 1.17704 0.00000 0.00000 0.00021 0.00021 1.17725 D6 -1.71535 0.00000 0.00000 0.00031 0.00031 -1.71504 D7 2.77883 0.00000 0.00000 -0.00015 -0.00015 2.77868 D8 -1.49454 0.00000 0.00000 -0.00014 -0.00014 -1.49468 D9 0.57364 0.00000 0.00000 -0.00018 -0.00018 0.57347 D10 -0.77119 0.00000 0.00000 -0.00016 -0.00016 -0.77135 D11 1.23863 0.00000 0.00000 -0.00015 -0.00015 1.23848 D12 -2.97637 0.00000 0.00000 -0.00018 -0.00018 -2.97656 D13 1.03605 0.00000 0.00000 -0.00016 -0.00016 1.03589 D14 3.04586 0.00000 0.00000 -0.00015 -0.00015 3.04571 D15 -1.16914 0.00000 0.00000 -0.00019 -0.00019 -1.16932 D16 -2.94834 0.00000 0.00000 -0.00091 -0.00091 -2.94924 D17 -1.00836 0.00000 0.00000 -0.00112 -0.00112 -1.00948 D18 1.24058 0.00000 0.00000 -0.00099 -0.00099 1.23959 D19 1.21955 0.00000 0.00000 -0.00093 -0.00093 1.21862 D20 -3.12367 0.00000 0.00000 -0.00114 -0.00114 -3.12480 D21 -0.87473 0.00000 0.00000 -0.00101 -0.00101 -0.87573 D22 -0.83999 0.00000 0.00000 -0.00090 -0.00090 -0.84089 D23 1.09999 0.00000 0.00000 -0.00111 -0.00111 1.09888 D24 -2.93426 0.00000 0.00000 -0.00098 -0.00098 -2.93524 D25 -2.95719 0.00000 0.00000 0.00011 0.00011 -2.95708 D26 -0.06489 0.00000 0.00000 0.00005 0.00005 -0.06484 D27 0.60962 0.00000 0.00000 -0.00003 -0.00003 0.60960 D28 -2.78126 0.00000 0.00000 -0.00008 -0.00008 -2.78134 D29 -1.17735 0.00000 0.00000 0.00015 0.00015 -1.17720 D30 1.71495 0.00000 0.00000 0.00009 0.00009 1.71504 D31 -0.57301 0.00000 0.00000 -0.00020 -0.00020 -0.57321 D32 1.49517 0.00000 0.00000 -0.00033 -0.00033 1.49485 D33 -2.77819 0.00000 0.00000 -0.00033 -0.00033 -2.77852 D34 2.97701 0.00000 0.00000 -0.00031 -0.00031 2.97670 D35 -1.23799 0.00000 0.00000 -0.00043 -0.00043 -1.23843 D36 0.77183 0.00000 0.00000 -0.00044 -0.00044 0.77139 D37 1.16966 0.00000 0.00000 -0.00019 -0.00019 1.16947 D38 -3.04535 0.00000 0.00000 -0.00031 -0.00031 -3.04566 D39 -1.03552 0.00000 0.00000 -0.00032 -0.00032 -1.03584 D40 1.01068 0.00000 0.00000 -0.00109 -0.00109 1.00959 D41 2.95046 -0.00001 0.00000 -0.00113 -0.00113 2.94932 D42 -1.23848 0.00000 0.00000 -0.00105 -0.00105 -1.23953 D43 3.12598 0.00000 0.00000 -0.00109 -0.00109 3.12489 D44 -1.21742 -0.00001 0.00000 -0.00113 -0.00113 -1.21856 D45 0.87683 0.00000 0.00000 -0.00105 -0.00105 0.87578 D46 -1.09769 0.00000 0.00000 -0.00109 -0.00109 -1.09878 D47 0.84209 -0.00001 0.00000 -0.00113 -0.00113 0.84095 D48 2.93634 0.00000 0.00000 -0.00105 -0.00105 2.93529 D49 -0.00018 0.00000 0.00000 0.00017 0.00017 0.00000 D50 2.89400 0.00000 0.00000 0.00007 0.00007 2.89407 D51 -2.89426 0.00000 0.00000 0.00023 0.00023 -2.89403 D52 -0.00008 0.00000 0.00000 0.00012 0.00012 0.00004 D53 -0.00043 0.00000 0.00000 0.00027 0.00027 -0.00016 D54 -2.04244 0.00000 0.00000 0.00038 0.00038 -2.04206 D55 2.20232 0.00000 0.00000 0.00035 0.00035 2.20268 D56 -2.20311 0.00000 0.00000 0.00024 0.00024 -2.20287 D57 2.03807 0.00000 0.00000 0.00035 0.00035 2.03842 D58 -0.00036 0.00000 0.00000 0.00033 0.00033 -0.00003 D59 2.04161 0.00000 0.00000 0.00022 0.00022 2.04183 D60 -0.00039 0.00000 0.00000 0.00033 0.00033 -0.00006 D61 -2.03882 0.00000 0.00000 0.00030 0.00030 -2.03851 D62 1.86117 -0.00001 0.00000 -0.00064 -0.00064 1.86052 D63 -0.07011 0.00000 0.00000 -0.00038 -0.00038 -0.07050 D64 -2.77821 0.00000 0.00000 -0.00042 -0.00042 -2.77864 D65 -1.26032 0.00000 0.00000 -0.00048 -0.00048 -1.26080 D66 3.09158 0.00000 0.00000 -0.00022 -0.00022 3.09136 D67 0.38348 0.00000 0.00000 -0.00026 -0.00026 0.38322 D68 0.11713 0.00000 0.00000 0.00018 0.00018 0.11731 D69 -3.04237 0.00000 0.00000 0.00003 0.00003 -3.04233 D70 -0.00128 0.00000 0.00000 0.00121 0.00121 -0.00006 D71 -1.79706 0.00001 0.00000 0.00116 0.00116 -1.79590 D72 1.81619 0.00001 0.00000 0.00098 0.00098 1.81718 D73 1.79539 -0.00001 0.00000 0.00048 0.00048 1.79587 D74 -0.00039 0.00000 0.00000 0.00042 0.00042 0.00003 D75 -2.67032 0.00000 0.00000 0.00025 0.00025 -2.67008 D76 -1.81783 -0.00001 0.00000 0.00057 0.00057 -1.81726 D77 2.66958 0.00000 0.00000 0.00051 0.00051 2.67009 D78 -0.00036 0.00000 0.00000 0.00034 0.00034 -0.00002 D79 -1.86020 0.00000 0.00000 -0.00030 -0.00030 -1.86049 D80 1.26125 0.00000 0.00000 -0.00035 -0.00035 1.26090 D81 0.07076 0.00000 0.00000 -0.00031 -0.00031 0.07044 D82 -3.09098 0.00000 0.00000 -0.00037 -0.00037 -3.09135 D83 2.77881 0.00000 0.00000 -0.00017 -0.00017 2.77864 D84 -0.38293 0.00000 0.00000 -0.00022 -0.00022 -0.38315 D85 -0.11736 0.00000 0.00000 0.00007 0.00007 -0.11729 D86 3.04218 0.00000 0.00000 0.00012 0.00012 3.04229 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003557 0.001800 NO RMS Displacement 0.000763 0.001200 YES Predicted change in Energy=-4.121940D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041574 1.365702 0.005215 2 6 0 -1.036953 -1.359909 0.003883 3 6 0 -1.956451 -0.697078 -0.765641 4 6 0 -1.958819 0.700515 -0.764960 5 1 0 -0.912606 2.425975 -0.107117 6 1 0 -0.904374 -2.419620 -0.109526 7 1 0 -2.503170 -1.224050 -1.523963 8 1 0 -2.507349 1.226375 -1.522741 9 6 0 -0.621342 0.782359 1.343090 10 1 0 0.327097 1.182346 1.666633 11 1 0 -1.356954 1.125305 2.062814 12 6 0 -0.618575 -0.776450 1.342293 13 1 0 -1.352928 -1.122692 2.061721 14 1 0 0.331281 -1.173421 1.665401 15 6 0 1.771801 1.152349 -0.281793 16 6 0 0.729174 0.693167 -1.228799 17 6 0 0.731531 -0.679981 -1.229577 18 6 0 1.775677 -1.136655 -0.283079 19 8 0 2.297690 0.008443 0.320095 20 1 0 0.425431 1.326982 -2.026702 21 1 0 0.429956 -1.313966 -2.028172 22 8 0 2.146494 2.247466 -0.000344 23 8 0 2.154176 -2.230755 -0.002816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725615 0.000000 3 C 2.384592 1.370033 0.000000 4 C 1.370030 2.384597 1.397595 0.000000 5 H 1.073979 3.789552 3.358084 2.122389 0.000000 6 H 3.789545 1.073977 2.122382 3.358078 4.845603 7 H 3.343869 2.121925 1.073151 2.139241 4.226113 8 H 2.121923 3.343877 2.139243 1.073148 2.446679 9 C 1.518813 2.560375 2.901378 2.497883 2.211201 10 H 2.160368 3.329930 3.829202 3.371976 2.495930 11 H 2.095463 3.243129 3.417694 2.922156 2.568616 12 C 2.560374 1.518817 2.497919 2.901412 3.527431 13 H 3.243187 2.095426 2.922219 3.417794 4.182198 14 H 3.329879 2.160436 3.372030 3.829211 4.200563 15 C 2.836013 3.779173 4.189791 3.788816 2.976352 16 C 2.260673 2.975539 3.059392 2.727729 2.637468 17 C 2.975471 2.260810 2.727779 3.059350 3.689182 18 C 3.779127 2.836032 3.788783 4.189733 4.466560 19 O 3.618285 3.618317 4.446831 4.446817 4.041407 20 H 2.506449 3.671679 3.370528 2.769315 2.585137 21 H 3.671605 2.506628 2.769382 3.370473 4.413625 22 O 3.307766 4.811185 5.107854 4.453234 3.066163 23 O 4.811172 3.307827 4.453237 5.107830 5.576841 6 7 8 9 10 6 H 0.000000 7 H 2.446665 0.000000 8 H 4.226108 2.450429 0.000000 9 C 3.527445 3.973279 3.459358 0.000000 10 H 4.200646 4.897046 4.267098 1.078984 0.000000 11 H 4.182151 4.438271 3.766938 1.084776 1.730964 12 C 2.211214 3.459403 3.973310 1.558811 2.199176 13 H 2.568568 3.767023 4.438375 2.163531 2.879545 14 H 2.496042 4.267168 4.897050 2.199194 2.355772 15 C 4.466604 5.046348 4.456069 2.916208 2.425785 16 C 3.689267 3.769733 3.293295 2.906280 2.963865 17 C 2.637621 3.293321 3.769680 3.253816 3.466968 18 C 2.976373 4.456003 5.046284 3.474585 3.358203 19 O 4.041445 5.288464 5.288460 3.188450 2.659785 20 H 4.413726 3.916276 2.977465 3.570412 3.697474 21 H 2.585365 2.977506 3.916191 4.106728 4.460240 22 O 5.576864 5.999351 5.001857 3.407678 2.687657 23 O 3.066233 5.001821 5.999311 4.312055 4.215986 11 12 13 14 15 11 H 0.000000 12 C 2.163568 0.000000 13 H 2.248001 1.084774 0.000000 14 H 2.879621 1.078987 1.730955 0.000000 15 C 3.909861 3.474451 4.520155 3.357956 0.000000 16 C 3.920891 3.253723 4.296512 3.466824 1.481465 17 C 4.296587 2.906304 3.920919 2.963879 2.310387 18 C 4.520293 2.916166 3.909789 2.425738 2.289007 19 O 4.200104 3.188345 4.199969 2.659589 1.395475 20 H 4.465614 4.106641 5.087108 4.460102 2.210863 21 H 5.087166 3.570487 4.465702 3.697563 3.306523 22 O 4.217820 4.311884 5.277881 4.215706 1.191172 23 O 5.278067 3.407707 4.217807 2.687721 3.416055 16 17 18 19 20 16 C 0.000000 17 C 1.373150 0.000000 18 C 2.310368 1.481435 0.000000 19 O 2.308282 2.308303 1.395552 0.000000 20 H 1.063311 2.181057 3.306492 3.278926 0.000000 21 H 2.181080 1.063315 2.210827 3.278956 2.640953 22 O 2.435928 3.476072 3.416096 2.266885 2.813445 23 O 3.476058 2.435931 1.191161 2.266908 4.443216 21 22 23 21 H 0.000000 22 O 4.443240 0.000000 23 O 2.813450 4.478228 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 1.372496 -1.362791 0.107064 2 6 0 1.372515 1.362824 0.107241 3 6 0 2.297780 0.698854 -0.654348 4 6 0 2.297769 -0.698741 -0.654441 5 1 0 1.242745 -2.422781 -0.007028 6 1 0 1.242763 2.422822 -0.006755 7 1 0 2.852200 1.225313 -1.407417 8 1 0 2.852207 -1.225115 -1.407551 9 6 0 0.941223 -0.779474 1.441432 10 1 0 -0.010768 -1.178025 1.756194 11 1 0 1.669740 -1.124071 2.167556 12 6 0 0.941110 0.779337 1.441497 13 1 0 1.669541 1.123930 2.167706 14 1 0 -0.010942 1.177747 1.756264 15 6 0 -1.437813 -1.144489 -0.205146 16 6 0 -0.385921 -0.686559 -1.142463 17 6 0 -0.385940 0.686591 -1.142481 18 6 0 -1.437791 1.144518 -0.205165 19 8 0 -1.967159 -0.000022 0.392633 20 1 0 -0.076081 -1.320449 -1.937959 21 1 0 -0.076109 1.320504 -1.937968 22 8 0 -1.816885 -2.239122 0.072294 23 8 0 -1.816940 2.239106 0.072301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022623 0.9009525 0.6866286 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 824.2984355740 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000339 0.000020 0.000363 Ang= 0.06 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) = -605.603591247 A.U. after 10 cycles NFock= 10 Conv=0.30D-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 -0.000004395 0.000004190 0.000004369 2 6 0.000005664 0.000002424 -0.000004557 3 6 0.000005736 -0.000000853 -0.000005426 4 6 -0.000000137 -0.000000270 -0.000006683 5 1 -0.000002622 -0.000000696 -0.000002287 6 1 -0.000000901 -0.000000821 -0.000001266 7 1 -0.000002006 -0.000001353 0.000004520 8 1 -0.000000889 0.000001169 -0.000000405 9 6 0.000013172 0.000010396 0.000003396 10 1 -0.000004627 -0.000005059 0.000003670 11 1 0.000001419 -0.000000927 -0.000001576 12 6 -0.000009880 -0.000009286 0.000010108 13 1 0.000002028 -0.000001641 0.000003237 14 1 -0.000006680 0.000004833 -0.000005175 15 6 -0.000018288 0.000019804 -0.000006541 16 6 0.000005973 -0.000025844 0.000002980 17 6 0.000006033 0.000022143 0.000007586 18 6 0.000007228 0.000011067 0.000002309 19 8 -0.000000824 -0.000022143 -0.000007686 20 1 0.000003670 0.000002461 0.000001200 21 1 -0.000001314 0.000001037 0.000004918 22 8 0.000001554 -0.000001166 -0.000004572 23 8 0.000000086 -0.000009464 -0.000002120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025844 RMS 0.000007601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014045 RMS 0.000003446 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 15 17 18 19 21 22 25 26 27 32 33 36 38 40 41 42 45 46 47 48 49 50 51 54 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 --- -0.06215 0.00075 0.00364 0.01016 0.01134 Eigenvalues --- 0.01615 0.01723 0.01841 0.02084 0.02392 Eigenvalues --- 0.02650 0.03069 0.03217 0.03551 0.04219 Eigenvalues --- 0.04612 0.04746 0.05365 0.05426 0.05673 Eigenvalues --- 0.05999 0.06566 0.06983 0.07482 0.07760 Eigenvalues --- 0.08065 0.08673 0.08923 0.10128 0.10338 Eigenvalues --- 0.11548 0.12786 0.13624 0.14577 0.15449 Eigenvalues --- 0.16006 0.20414 0.23294 0.24262 0.24909 Eigenvalues --- 0.25933 0.27835 0.28592 0.29451 0.30997 Eigenvalues --- 0.33608 0.35747 0.35829 0.35850 0.35888 Eigenvalues --- 0.35954 0.36018 0.36060 0.36427 0.37058 Eigenvalues --- 0.37077 0.43382 0.45545 0.49375 0.57792 Eigenvalues --- 0.59199 1.10359 1.111791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 D75 R9 R1 1 0.56182 0.53154 -0.16806 0.15352 -0.14756 D77 R20 D84 D67 D3 1 0.13995 -0.13960 0.13661 -0.13163 0.12059 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02433 -0.14756 0.00000 -0.06215 2 R2 0.00082 0.00018 0.00000 0.00075 3 R3 0.00251 0.00818 0.00000 0.00364 4 R4 -0.43594 0.53154 0.00000 0.01016 5 R5 0.02419 -0.11986 0.00000 0.01134 6 R6 0.00082 -0.00042 0.00000 0.01615 7 R7 0.00245 -0.00494 0.00000 0.01723 8 R8 -0.43867 0.56182 0.00000 0.01841 9 R9 -0.21575 0.15352 0.00000 0.02084 10 R10 -0.00027 0.00100 0.00000 0.02392 11 R11 -0.00026 0.00189 0.00000 0.02650 12 R12 0.00060 0.00160 -0.00001 0.03069 13 R13 -0.00047 -0.00038 -0.00001 0.03217 14 R14 -0.24376 -0.00830 0.00001 0.03551 15 R15 -0.00047 0.00086 0.00000 0.04219 16 R16 0.00060 -0.00251 -0.00001 0.04612 17 R17 0.00173 0.01108 0.00000 0.04746 18 R18 0.06331 0.00064 0.00000 0.05365 19 R19 -0.00025 -0.00909 0.00000 0.05426 20 R20 0.01112 -0.13960 0.00000 0.05673 21 R21 0.00248 -0.00375 0.00001 0.05999 22 R22 0.00178 0.01036 0.00000 0.06566 23 R23 0.00248 -0.00359 0.00000 0.06983 24 R24 0.06332 -0.00406 0.00000 0.07482 25 R25 -0.00025 -0.00861 0.00000 0.07760 26 A1 0.05438 0.00988 0.00000 0.08065 27 A2 -0.13873 0.03181 0.00000 0.08673 28 A3 0.00042 -0.04159 0.00000 0.08923 29 A4 0.05219 0.01010 0.00000 0.10128 30 A5 0.04775 -0.03377 0.00000 0.10338 31 A6 0.02882 -0.05021 0.00000 0.11548 32 A7 0.05425 0.01050 0.00000 0.12786 33 A8 -0.13854 0.03317 0.00002 0.13624 34 A9 0.00161 -0.05141 0.00000 0.14577 35 A10 0.05218 0.00617 0.00000 0.15449 36 A11 0.04540 -0.01984 0.00000 0.16006 37 A12 0.02985 -0.04920 0.00000 0.20414 38 A13 0.04611 0.01057 0.00001 0.23294 39 A14 -0.00724 0.00988 0.00001 0.24262 40 A15 -0.03802 -0.01665 0.00000 0.24909 41 A16 0.04625 0.01666 0.00000 0.25933 42 A17 -0.00735 0.00552 0.00001 0.27835 43 A18 -0.03806 -0.01984 0.00000 0.28592 44 A19 -0.00311 0.00898 0.00000 0.29451 45 A20 0.00085 -0.01825 -0.00002 0.30997 46 A21 0.04886 0.02140 0.00000 0.33608 47 A22 0.00083 -0.00190 0.00000 0.35747 48 A23 -0.04197 0.00029 0.00000 0.35829 49 A24 -0.00600 -0.01381 0.00000 0.35850 50 A25 0.04880 0.01355 0.00000 0.35888 51 A26 0.00077 -0.01432 0.00000 0.35954 52 A27 -0.00300 0.00270 0.00000 0.36018 53 A28 -0.00592 -0.00413 0.00000 0.36060 54 A29 -0.04202 0.00712 -0.00001 0.36427 55 A30 0.00082 -0.00773 0.00000 0.37058 56 A31 -0.06324 0.00490 0.00000 0.37077 57 A32 0.00628 0.01266 0.00000 0.43382 58 A33 0.05523 -0.01693 0.00000 0.45545 59 A34 0.02996 -0.04827 -0.00001 0.49375 60 A35 0.03403 -0.01349 0.00001 0.57792 61 A36 0.03131 -0.07389 -0.00001 0.59199 62 A37 0.02938 0.01633 0.00001 1.10359 63 A38 -0.12639 0.01770 0.00000 1.11179 64 A39 0.04463 0.03083 0.000001000.00000 65 A40 0.03157 -0.01150 0.000001000.00000 66 A41 0.03084 -0.03970 0.000001000.00000 67 A42 0.03281 -0.08867 0.000001000.00000 68 A43 0.02922 0.01348 0.000001000.00000 69 A44 0.04449 0.02614 0.000001000.00000 70 A45 -0.12603 0.02885 0.000001000.00000 71 A46 -0.06316 0.00781 0.000001000.00000 72 A47 0.00624 0.00876 0.000001000.00000 73 A48 0.05520 -0.01619 0.000001000.00000 74 A49 0.04265 -0.03367 0.000001000.00000 75 D1 0.01218 -0.01941 0.000001000.00000 76 D2 0.01374 -0.02716 0.000001000.00000 77 D3 -0.06098 0.12059 0.000001000.00000 78 D4 -0.05943 0.11285 0.000001000.00000 79 D5 -0.05480 0.04347 0.000001000.00000 80 D6 -0.05324 0.03573 0.000001000.00000 81 D7 0.03286 -0.09003 0.000001000.00000 82 D8 0.03276 -0.09815 0.000001000.00000 83 D9 0.05296 -0.11461 0.000001000.00000 84 D10 -0.03445 0.04412 0.000001000.00000 85 D11 -0.03455 0.03600 0.000001000.00000 86 D12 -0.01435 0.01954 0.000001000.00000 87 D13 0.05002 -0.01881 0.000001000.00000 88 D14 0.04992 -0.02693 0.000001000.00000 89 D15 0.07012 -0.04339 0.000001000.00000 90 D16 0.00891 -0.00800 0.000001000.00000 91 D17 0.06003 -0.01197 0.000001000.00000 92 D18 0.13005 -0.01247 0.000001000.00000 93 D19 -0.05517 -0.00344 0.000001000.00000 94 D20 -0.00406 -0.00742 0.000001000.00000 95 D21 0.06596 -0.00791 0.000001000.00000 96 D22 -0.12835 0.00668 0.000001000.00000 97 D23 -0.07723 0.00270 0.000001000.00000 98 D24 -0.00721 0.00220 0.000001000.00000 99 D25 -0.01217 0.01607 0.000001000.00000 100 D26 -0.01370 0.03084 0.000001000.00000 101 D27 0.06090 -0.11787 0.000001000.00000 102 D28 0.05937 -0.10310 0.000001000.00000 103 D29 0.05275 -0.03633 0.000001000.00000 104 D30 0.05122 -0.02156 0.000001000.00000 105 D31 -0.05292 0.10622 0.000001000.00000 106 D32 -0.03271 0.09967 0.000001000.00000 107 D33 -0.03280 0.08374 0.000001000.00000 108 D34 0.01433 -0.02311 0.000001000.00000 109 D35 0.03454 -0.02966 0.000001000.00000 110 D36 0.03445 -0.04560 0.000001000.00000 111 D37 -0.06799 0.02439 0.000001000.00000 112 D38 -0.04778 0.01784 0.000001000.00000 113 D39 -0.04787 0.00191 0.000001000.00000 114 D40 -0.05971 0.00427 0.000001000.00000 115 D41 -0.00904 0.00097 0.000001000.00000 116 D42 -0.12954 0.01537 0.000001000.00000 117 D43 0.00409 0.00067 0.000001000.00000 118 D44 0.05476 -0.00263 0.000001000.00000 119 D45 -0.06575 0.01177 0.000001000.00000 120 D46 0.07692 -0.00982 0.000001000.00000 121 D47 0.12758 -0.01313 0.000001000.00000 122 D48 0.00708 0.00127 0.000001000.00000 123 D49 0.00009 0.00307 0.000001000.00000 124 D50 0.00289 0.01439 0.000001000.00000 125 D51 -0.00273 -0.01541 0.000001000.00000 126 D52 0.00006 -0.00409 0.000001000.00000 127 D53 -0.00007 0.00693 0.000001000.00000 128 D54 -0.02594 0.01924 0.000001000.00000 129 D55 0.00090 0.02711 0.000001000.00000 130 D56 -0.00099 -0.02242 0.000001000.00000 131 D57 -0.02685 -0.01011 0.000001000.00000 132 D58 -0.00001 -0.00224 0.000001000.00000 133 D59 0.02587 -0.01178 0.000001000.00000 134 D60 0.00001 0.00053 0.000001000.00000 135 D61 0.02685 0.00840 0.000001000.00000 136 D62 -0.05468 0.01576 0.000001000.00000 137 D63 -0.11012 0.04516 0.000001000.00000 138 D64 -0.02023 -0.09541 0.000001000.00000 139 D65 0.04483 -0.02045 0.000001000.00000 140 D66 -0.01061 0.00895 0.000001000.00000 141 D67 0.07927 -0.13163 0.000001000.00000 142 D68 0.18626 -0.06966 0.000001000.00000 143 D69 0.09710 -0.03701 0.000001000.00000 144 D70 -0.00003 0.00091 0.000001000.00000 145 D71 -0.05905 0.04484 0.000001000.00000 146 D72 0.09348 -0.11482 0.000001000.00000 147 D73 0.05906 -0.05233 0.000001000.00000 148 D74 0.00005 -0.00840 0.000001000.00000 149 D75 0.15257 -0.16806 0.000001000.00000 150 D76 -0.09368 0.09603 0.000001000.00000 151 D77 -0.15269 0.13995 0.000001000.00000 152 D78 -0.00016 -0.01970 0.000001000.00000 153 D79 0.05695 -0.00649 0.000001000.00000 154 D80 -0.04248 0.01495 0.000001000.00000 155 D81 0.11004 -0.03110 0.000001000.00000 156 D82 0.01061 -0.00965 0.000001000.00000 157 D83 0.02020 0.11517 0.000001000.00000 158 D84 -0.07923 0.13661 0.000001000.00000 159 D85 -0.18624 0.06448 0.000001000.00000 160 D86 -0.09716 0.04506 0.000001000.00000 RFO step: Lambda0=1.963056905D-10 Lambda=-1.74277426D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027929 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58898 0.00000 0.00000 0.00002 0.00002 2.58900 R2 2.02953 0.00000 0.00000 0.00000 0.00000 2.02952 R3 2.87014 0.00001 0.00000 0.00005 0.00005 2.87019 R4 4.27205 0.00000 0.00000 -0.00001 -0.00001 4.27204 R5 2.58899 0.00000 0.00000 -0.00001 -0.00001 2.58898 R6 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 R7 2.87015 0.00000 0.00000 0.00000 0.00000 2.87015 R8 4.27231 0.00000 0.00000 -0.00005 -0.00005 4.27226 R9 2.64107 0.00000 0.00000 0.00000 0.00000 2.64107 R10 2.02796 0.00000 0.00000 -0.00001 -0.00001 2.02796 R11 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R12 2.03898 0.00000 0.00000 -0.00002 -0.00002 2.03896 R13 2.04993 0.00000 0.00000 -0.00001 -0.00001 2.04992 R14 2.94573 0.00001 0.00000 0.00003 0.00003 2.94576 R15 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R16 2.03899 -0.00001 0.00000 -0.00003 -0.00003 2.03896 R17 2.79956 -0.00001 0.00000 -0.00006 -0.00006 2.79951 R18 2.63707 0.00001 0.00000 0.00003 0.00003 2.63710 R19 2.25099 0.00000 0.00000 0.00000 0.00000 2.25098 R20 2.59488 -0.00001 0.00000 -0.00007 -0.00007 2.59481 R21 2.00937 0.00000 0.00000 0.00000 0.00000 2.00936 R22 2.79951 0.00000 0.00000 -0.00001 -0.00001 2.79949 R23 2.00937 0.00000 0.00000 -0.00001 -0.00001 2.00936 R24 2.63721 -0.00001 0.00000 -0.00002 -0.00002 2.63719 R25 2.25097 0.00001 0.00000 0.00001 0.00001 2.25098 A1 2.09547 0.00000 0.00000 -0.00003 -0.00003 2.09544 A2 2.08742 0.00000 0.00000 0.00004 0.00004 2.08746 A3 1.64397 0.00000 0.00000 -0.00009 -0.00009 1.64388 A4 2.02426 0.00000 0.00000 0.00002 0.00002 2.02428 A5 1.71383 0.00000 0.00000 0.00001 0.00001 1.71384 A6 1.72121 0.00000 0.00000 0.00001 0.00001 1.72122 A7 2.09546 0.00000 0.00000 -0.00003 -0.00003 2.09543 A8 2.08747 0.00000 0.00000 -0.00003 -0.00003 2.08744 A9 1.64391 0.00000 0.00000 0.00004 0.00004 1.64395 A10 2.02428 0.00000 0.00000 0.00001 0.00001 2.02430 A11 1.71386 0.00000 0.00000 0.00005 0.00005 1.71390 A12 1.72113 0.00000 0.00000 0.00001 0.00001 1.72114 A13 2.07678 0.00000 0.00000 0.00000 0.00000 2.07679 A14 2.09584 0.00000 0.00000 -0.00001 -0.00001 2.09583 A15 2.08350 0.00000 0.00000 0.00002 0.00002 2.08352 A16 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A17 2.09584 0.00000 0.00000 -0.00002 -0.00002 2.09583 A18 2.08350 0.00000 0.00000 0.00001 0.00001 2.08352 A19 1.94439 0.00001 0.00000 0.00009 0.00009 1.94448 A20 1.84979 0.00000 0.00000 -0.00001 -0.00001 1.84977 A21 1.96505 0.00000 0.00000 0.00000 0.00000 1.96505 A22 1.85452 0.00000 0.00000 -0.00002 -0.00002 1.85450 A23 1.94905 0.00000 0.00000 -0.00004 -0.00004 1.94901 A24 1.89409 0.00000 0.00000 -0.00002 -0.00002 1.89407 A25 1.96505 0.00000 0.00000 -0.00001 -0.00001 1.96503 A26 1.84973 0.00000 0.00000 0.00008 0.00008 1.84981 A27 1.94448 0.00000 0.00000 -0.00008 -0.00008 1.94440 A28 1.89404 0.00000 0.00000 0.00007 0.00007 1.89411 A29 1.94907 0.00000 0.00000 -0.00005 -0.00005 1.94902 A30 1.85450 0.00000 0.00000 0.00001 0.00001 1.85451 A31 1.86174 0.00000 0.00000 -0.00003 -0.00003 1.86171 A32 2.28813 0.00000 0.00000 0.00000 0.00000 2.28813 A33 2.13314 0.00000 0.00000 0.00003 0.00003 2.13317 A34 1.68114 0.00000 0.00000 -0.00004 -0.00004 1.68109 A35 1.87459 0.00000 0.00000 -0.00002 -0.00002 1.87457 A36 1.57933 0.00000 0.00000 0.00004 0.00004 1.57937 A37 1.88505 0.00000 0.00000 0.00003 0.00003 1.88508 A38 2.08974 0.00000 0.00000 -0.00005 -0.00005 2.08969 A39 2.20948 0.00000 0.00000 0.00002 0.00002 2.20951 A40 1.87454 0.00000 0.00000 0.00005 0.00005 1.87459 A41 1.68107 0.00000 0.00000 0.00026 0.00026 1.68133 A42 1.57938 0.00000 0.00000 -0.00016 -0.00016 1.57922 A43 1.88506 0.00000 0.00000 0.00001 0.00001 1.88507 A44 2.20952 0.00000 0.00000 -0.00001 -0.00001 2.20951 A45 2.08972 0.00000 0.00000 -0.00006 -0.00006 2.08967 A46 1.86173 0.00000 0.00000 -0.00002 -0.00002 1.86170 A47 2.28820 0.00000 0.00000 -0.00001 -0.00001 2.28819 A48 2.13308 0.00001 0.00000 0.00004 0.00004 2.13312 A49 1.92328 0.00000 0.00000 0.00001 0.00001 1.92329 D1 2.95713 0.00000 0.00000 -0.00003 -0.00003 2.95710 D2 0.06484 0.00000 0.00000 -0.00003 -0.00003 0.06482 D3 -0.60968 0.00000 0.00000 0.00005 0.00005 -0.60962 D4 2.78122 0.00000 0.00000 0.00006 0.00006 2.78128 D5 1.17725 0.00000 0.00000 0.00002 0.00002 1.17727 D6 -1.71504 0.00000 0.00000 0.00002 0.00002 -1.71502 D7 2.77868 0.00000 0.00000 -0.00029 -0.00029 2.77839 D8 -1.49468 0.00000 0.00000 -0.00027 -0.00027 -1.49496 D9 0.57347 0.00000 0.00000 -0.00030 -0.00030 0.57316 D10 -0.77135 0.00000 0.00000 -0.00022 -0.00022 -0.77156 D11 1.23848 0.00000 0.00000 -0.00020 -0.00020 1.23827 D12 -2.97656 0.00000 0.00000 -0.00023 -0.00023 -2.97679 D13 1.03589 0.00000 0.00000 -0.00019 -0.00019 1.03569 D14 3.04571 0.00000 0.00000 -0.00018 -0.00018 3.04553 D15 -1.16932 0.00000 0.00000 -0.00021 -0.00021 -1.16953 D16 -2.94924 -0.00001 0.00000 -0.00040 -0.00040 -2.94964 D17 -1.00948 0.00000 0.00000 -0.00038 -0.00038 -1.00986 D18 1.23959 0.00000 0.00000 -0.00035 -0.00035 1.23924 D19 1.21862 0.00000 0.00000 -0.00035 -0.00035 1.21826 D20 -3.12480 0.00000 0.00000 -0.00034 -0.00034 -3.12514 D21 -0.87573 0.00000 0.00000 -0.00030 -0.00030 -0.87604 D22 -0.84089 0.00000 0.00000 -0.00038 -0.00038 -0.84126 D23 1.09888 0.00000 0.00000 -0.00036 -0.00036 1.09852 D24 -2.93524 0.00000 0.00000 -0.00032 -0.00032 -2.93556 D25 -2.95708 0.00000 0.00000 -0.00006 -0.00006 -2.95714 D26 -0.06484 0.00000 0.00000 0.00004 0.00004 -0.06480 D27 0.60960 0.00000 0.00000 0.00005 0.00005 0.60965 D28 -2.78134 0.00000 0.00000 0.00015 0.00015 -2.78120 D29 -1.17720 0.00000 0.00000 0.00002 0.00002 -1.17719 D30 1.71504 0.00000 0.00000 0.00011 0.00011 1.71515 D31 -0.57321 0.00000 0.00000 -0.00030 -0.00030 -0.57351 D32 1.49485 0.00000 0.00000 -0.00017 -0.00017 1.49468 D33 -2.77852 0.00000 0.00000 -0.00015 -0.00015 -2.77867 D34 2.97670 0.00000 0.00000 -0.00018 -0.00018 2.97652 D35 -1.23843 0.00000 0.00000 -0.00005 -0.00005 -1.23848 D36 0.77139 0.00000 0.00000 -0.00004 -0.00004 0.77135 D37 1.16947 0.00000 0.00000 -0.00024 -0.00024 1.16922 D38 -3.04566 0.00000 0.00000 -0.00012 -0.00012 -3.04578 D39 -1.03584 0.00000 0.00000 -0.00010 -0.00010 -1.03594 D40 1.00959 0.00000 0.00000 -0.00038 -0.00038 1.00921 D41 2.94932 0.00001 0.00000 -0.00025 -0.00025 2.94907 D42 -1.23953 0.00000 0.00000 -0.00031 -0.00031 -1.23984 D43 3.12489 0.00000 0.00000 -0.00039 -0.00039 3.12450 D44 -1.21856 0.00000 0.00000 -0.00027 -0.00027 -1.21882 D45 0.87578 0.00000 0.00000 -0.00032 -0.00032 0.87545 D46 -1.09878 0.00000 0.00000 -0.00036 -0.00036 -1.09914 D47 0.84095 0.00001 0.00000 -0.00024 -0.00024 0.84072 D48 2.93529 0.00000 0.00000 -0.00029 -0.00029 2.93499 D49 0.00000 0.00000 0.00000 0.00007 0.00007 0.00007 D50 2.89407 0.00000 0.00000 0.00007 0.00007 2.89414 D51 -2.89403 0.00000 0.00000 -0.00002 -0.00002 -2.89405 D52 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00002 D53 -0.00016 0.00000 0.00000 0.00039 0.00039 0.00023 D54 -2.04206 0.00000 0.00000 0.00026 0.00026 -2.04180 D55 2.20268 0.00000 0.00000 0.00023 0.00023 2.20291 D56 -2.20287 0.00000 0.00000 0.00031 0.00031 -2.20256 D57 2.03842 0.00000 0.00000 0.00017 0.00017 2.03859 D58 -0.00003 0.00000 0.00000 0.00014 0.00014 0.00012 D59 2.04183 0.00000 0.00000 0.00036 0.00036 2.04219 D60 -0.00006 0.00000 0.00000 0.00023 0.00023 0.00016 D61 -2.03851 0.00000 0.00000 0.00020 0.00020 -2.03831 D62 1.86052 0.00000 0.00000 -0.00006 -0.00006 1.86046 D63 -0.07050 0.00000 0.00000 -0.00003 -0.00003 -0.07052 D64 -2.77864 0.00000 0.00000 -0.00004 -0.00004 -2.77868 D65 -1.26080 0.00000 0.00000 -0.00016 -0.00016 -1.26096 D66 3.09136 0.00000 0.00000 -0.00013 -0.00013 3.09123 D67 0.38322 0.00000 0.00000 -0.00014 -0.00014 0.38308 D68 0.11731 0.00000 0.00000 -0.00002 -0.00002 0.11729 D69 -3.04233 0.00000 0.00000 0.00007 0.00007 -3.04227 D70 -0.00006 0.00000 0.00000 0.00043 0.00043 0.00036 D71 -1.79590 0.00000 0.00000 0.00011 0.00011 -1.79579 D72 1.81718 0.00000 0.00000 0.00025 0.00025 1.81742 D73 1.79587 0.00000 0.00000 0.00038 0.00038 1.79625 D74 0.00003 0.00000 0.00000 0.00007 0.00007 0.00010 D75 -2.67008 0.00000 0.00000 0.00020 0.00020 -2.66988 D76 -1.81726 0.00000 0.00000 0.00037 0.00037 -1.81689 D77 2.67009 0.00000 0.00000 0.00006 0.00006 2.67015 D78 -0.00002 0.00000 0.00000 0.00019 0.00019 0.00017 D79 -1.86049 0.00000 0.00000 -0.00023 -0.00023 -1.86073 D80 1.26090 0.00000 0.00000 -0.00020 -0.00020 1.26069 D81 0.07044 0.00000 0.00000 -0.00008 -0.00008 0.07036 D82 -3.09135 0.00000 0.00000 -0.00005 -0.00005 -3.09140 D83 2.77864 0.00000 0.00000 -0.00019 -0.00019 2.77845 D84 -0.38315 0.00000 0.00000 -0.00016 -0.00016 -0.38331 D85 -0.11729 0.00000 0.00000 0.00006 0.00006 -0.11723 D86 3.04229 0.00000 0.00000 0.00004 0.00004 3.04233 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001345 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-8.616033D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.37 1.5164 1.5164 -DE/DX = 0.0 ! ! R2 R(1,5) 1.074 1.0798 1.0798 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5188 1.5524 1.5524 -DE/DX = 0.0 ! ! R4 R(1,16) 2.2607 2.2766 1.5529 -DE/DX = 0.0 ! ! R5 R(2,3) 1.37 1.5164 1.5164 -DE/DX = 0.0 ! ! R6 R(2,6) 1.074 1.0798 1.0798 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5188 1.5524 1.5524 -DE/DX = 0.0 ! ! R8 R(2,17) 2.2608 2.2819 1.5529 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3976 1.7768 1.3194 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0732 1.0713 1.0713 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0731 1.0713 1.0713 -DE/DX = 0.0 ! ! R12 R(9,10) 1.079 1.0832 1.0832 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0848 1.0814 1.0814 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5588 2.0713 1.5586 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0848 1.0814 1.0814 -DE/DX = 0.0 ! ! R16 R(12,14) 1.079 1.0832 1.0832 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4815 1.5161 1.5161 -DE/DX = 0.0 ! ! R18 R(15,19) 1.3955 1.2622 1.3842 -DE/DX = 0.0 ! ! R19 R(15,22) 1.1912 1.1894 1.1894 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3731 1.5353 1.5353 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0633 1.0809 1.0809 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4814 1.5161 1.5161 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0633 1.0809 1.0809 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3956 1.2622 1.3841 -DE/DX = 0.0 ! ! R25 R(18,23) 1.1912 1.1894 1.1894 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.0615 103.6299 113.0121 -DE/DX = 0.0 ! ! A2 A(4,1,9) 119.6006 140.0 107.5121 -DE/DX = 0.0 ! ! A3 A(4,1,16) 94.1927 104.5297 106.6637 -DE/DX = 0.0 ! ! A4 A(5,1,9) 115.9818 101.4146 111.0101 -DE/DX = 0.0 ! ! A5 A(5,1,16) 98.195 103.2402 109.8531 -DE/DX = 0.0 ! ! A6 A(9,1,16) 98.6182 99.4174 108.6005 -DE/DX = 0.0 ! ! A7 A(3,2,6) 120.0608 103.63 113.0125 -DE/DX = 0.0 ! ! A8 A(3,2,12) 119.6029 140.0 107.5111 -DE/DX = 0.0 ! ! A9 A(3,2,17) 94.1892 104.3372 106.6636 -DE/DX = 0.0 ! ! A10 A(6,2,12) 115.9828 101.4147 111.0104 -DE/DX = 0.0 ! ! A11 A(6,2,17) 98.1968 103.7961 109.8525 -DE/DX = 0.0 ! ! A12 A(12,2,17) 98.6135 99.3 108.6014 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.9908 105.5051 114.7169 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.0826 121.0332 121.0332 -DE/DX = 0.0 ! ! A15 A(4,3,7) 119.3755 133.1438 124.2456 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.9906 105.5053 114.7167 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.0829 121.0333 121.0333 -DE/DX = 0.0 ! ! A18 A(3,4,8) 119.376 133.1439 124.2457 -DE/DX = 0.0 ! ! A19 A(1,9,10) 111.4054 110.1211 110.1211 -DE/DX = 0.0 ! ! A20 A(1,9,11) 105.985 108.5465 108.5465 -DE/DX = 0.0 ! ! A21 A(1,9,12) 112.589 99.5716 109.3542 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2561 107.2845 107.2845 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.6724 118.9769 111.1643 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.5231 111.8312 110.3177 -DE/DX = 0.0 ! ! A25 A(2,12,9) 112.5888 99.5713 109.3542 -DE/DX = 0.0 ! ! A26 A(2,12,13) 105.982 108.5463 108.5463 -DE/DX = 0.0 ! ! A27 A(2,12,14) 111.4105 110.1212 110.1212 -DE/DX = 0.0 ! ! A28 A(9,12,13) 108.5204 111.8295 110.3172 -DE/DX = 0.0 ! ! A29 A(9,12,14) 111.6737 118.9785 111.1646 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.2551 107.2848 107.2848 -DE/DX = 0.0 ! ! A31 A(16,15,19) 106.67 116.043 108.8705 -DE/DX = 0.0 ! ! A32 A(16,15,22) 131.1 129.1091 129.1091 -DE/DX = 0.0 ! ! A33 A(19,15,22) 122.2199 111.1909 122.0099 -DE/DX = 0.0 ! ! A34 A(1,16,15) 96.3221 107.4995 111.3284 -DE/DX = 0.0 ! ! A35 A(1,16,17) 107.4063 103.0679 109.8048 -DE/DX = 0.0 ! ! A36 A(1,16,20) 90.4888 99.9077 109.591 -DE/DX = 0.0 ! ! A37 A(15,16,17) 108.0053 96.4483 104.7232 -DE/DX = 0.0 ! ! A38 A(15,16,20) 119.7334 140.0 108.7488 -DE/DX = 0.0 ! ! A39 A(17,16,20) 126.5941 105.211 112.5792 -DE/DX = 0.0 ! ! A40 A(2,17,16) 107.4031 103.6245 109.8046 -DE/DX = 0.0 ! ! A41 A(2,17,18) 96.3182 107.3905 111.3283 -DE/DX = 0.0 ! ! A42 A(2,17,21) 90.492 99.7325 109.5907 -DE/DX = 0.0 ! ! A43 A(16,17,18) 108.0057 96.4486 104.7236 -DE/DX = 0.0 ! ! A44 A(16,17,21) 126.5962 105.211 112.5794 -DE/DX = 0.0 ! ! A45 A(18,17,21) 119.7323 140.0 108.7487 -DE/DX = 0.0 ! ! A46 A(17,18,19) 106.6691 116.0426 108.8702 -DE/DX = 0.0 ! ! A47 A(17,18,23) 131.1043 129.1092 129.1092 -DE/DX = 0.0 ! ! A48 A(19,18,23) 122.2166 111.1909 122.01 -DE/DX = 0.0 ! ! A49 A(15,19,18) 110.1958 95.9938 112.8124 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 169.4313 179.5176 179.0046 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 3.7153 -6.1483 -1.7152 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) -34.9319 -53.1971 -58.1432 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) 159.3522 121.137 121.137 -DE/DX = 0.0 ! ! D5 D(16,1,4,3) 67.4514 71.6811 58.1891 -DE/DX = 0.0 ! ! D6 D(16,1,4,8) -98.2645 -113.9847 -122.5307 -DE/DX = 0.0 ! ! D7 D(4,1,9,10) 159.2066 177.2882 177.2882 -DE/DX = 0.0 ! ! D8 D(4,1,9,11) -85.6391 -65.5389 -65.5389 -DE/DX = 0.0 ! ! D9 D(4,1,9,12) 32.8572 51.4846 54.8608 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) -44.1948 -54.7876 -58.6351 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) 70.9595 62.3853 58.5378 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) -170.5442 179.4088 178.9375 -DE/DX = 0.0 ! ! D13 D(16,1,9,10) 59.3521 50.8967 62.2355 -DE/DX = 0.0 ! ! D14 D(16,1,9,11) 174.5064 168.0696 179.4084 -DE/DX = 0.0 ! ! D15 D(16,1,9,12) -66.9973 -74.907 -60.1919 -DE/DX = 0.0 ! ! D16 D(4,1,16,15) -168.9793 -171.091 -170.6376 -DE/DX = 0.0 ! ! D17 D(4,1,16,17) -57.8389 -69.9005 -55.1322 -DE/DX = 0.0 ! ! D18 D(4,1,16,20) 71.0232 38.3982 69.0165 -DE/DX = 0.0 ! ! D19 D(5,1,16,15) 69.8217 80.7858 66.5477 -DE/DX = 0.0 ! ! D20 D(5,1,16,17) -179.038 -178.0238 -177.9468 -DE/DX = 0.0 ! ! D21 D(5,1,16,20) -50.1758 -69.7251 -53.7982 -DE/DX = 0.0 ! ! D22 D(9,1,16,15) -48.1793 -23.4028 -55.0339 -DE/DX = 0.0 ! ! D23 D(9,1,16,17) 62.9611 77.7876 60.4716 -DE/DX = 0.0 ! ! D24 D(9,1,16,20) -168.1768 -173.9137 -175.3797 -DE/DX = 0.0 ! ! D25 D(6,2,3,4) -169.4284 -179.5181 -179.0043 -DE/DX = 0.0 ! ! D26 D(6,2,3,7) -3.7151 6.1499 1.7165 -DE/DX = 0.0 ! ! D27 D(12,2,3,4) 34.9274 53.1963 58.1434 -DE/DX = 0.0 ! ! D28 D(12,2,3,7) -159.3593 -121.1357 -121.1357 -DE/DX = 0.0 ! ! D29 D(17,2,3,4) -67.4487 -71.1428 -58.1893 -DE/DX = 0.0 ! ! D30 D(17,2,3,7) 98.2645 114.5252 122.5315 -DE/DX = 0.0 ! ! D31 D(3,2,12,9) -32.8425 -51.4861 -54.8636 -DE/DX = 0.0 ! ! D32 D(3,2,12,13) 85.6484 65.5354 65.5354 -DE/DX = 0.0 ! ! D33 D(3,2,12,14) -159.1975 -177.2915 -177.2915 -DE/DX = 0.0 ! ! D34 D(6,2,12,9) 170.5523 -179.4105 -178.9403 -DE/DX = 0.0 ! ! D35 D(6,2,12,13) -70.9568 -62.3891 -58.5414 -DE/DX = 0.0 ! ! D36 D(6,2,12,14) 44.1973 54.7841 58.6318 -DE/DX = 0.0 ! ! D37 D(17,2,12,9) 67.0056 74.3542 60.1889 -DE/DX = 0.0 ! ! D38 D(17,2,12,13) -174.5035 -168.6244 -179.4121 -DE/DX = 0.0 ! ! D39 D(17,2,12,14) -59.3494 -51.4512 -62.239 -DE/DX = 0.0 ! ! D40 D(3,2,17,16) 57.8452 69.7655 55.1313 -DE/DX = 0.0 ! ! D41 D(3,2,17,18) 168.9838 171.1277 170.6371 -DE/DX = 0.0 ! ! D42 D(3,2,17,21) -71.0196 -38.6246 -69.0173 -DE/DX = 0.0 ! ! D43 D(6,2,17,16) 179.0431 178.0184 177.946 -DE/DX = 0.0 ! ! D44 D(6,2,17,18) -69.8183 -80.6194 -66.5482 -DE/DX = 0.0 ! ! D45 D(6,2,17,21) 50.1783 69.6282 53.7974 -DE/DX = 0.0 ! ! D46 D(12,2,17,16) -62.9556 -77.6986 -60.4717 -DE/DX = 0.0 ! ! D47 D(12,2,17,18) 48.183 23.6636 55.0341 -DE/DX = 0.0 ! ! D48 D(12,2,17,21) 168.1796 173.9113 175.3797 -DE/DX = 0.0 ! ! D49 D(2,3,4,1) -0.0002 0.001 0.0003 -DE/DX = 0.0 ! ! D50 D(2,3,4,8) 165.8181 -173.341 -179.2536 -DE/DX = 0.0 ! ! D51 D(7,3,4,1) -165.816 173.3405 179.2531 -DE/DX = 0.0 ! ! D52 D(7,3,4,8) 0.0024 -0.0015 -0.0008 -DE/DX = 0.0 ! ! D53 D(1,9,12,2) -0.0093 0.0011 0.0021 -DE/DX = 0.0 ! ! D54 D(1,9,12,13) -117.0013 -114.5196 -119.3084 -DE/DX = 0.0 ! ! D55 D(1,9,12,14) 126.2042 119.4849 121.8037 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) -126.215 -119.482 -121.7992 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 116.793 125.9973 118.8904 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -0.0015 0.0018 0.0025 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) 116.9884 114.5227 119.3132 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.0036 0.0021 0.0027 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -116.7982 -125.9934 -118.8852 -DE/DX = 0.0 ! ! D62 D(19,15,16,1) 106.6002 133.3444 118.6599 -DE/DX = 0.0 ! ! D63 D(19,15,16,17) -4.0392 27.4287 0.0607 -DE/DX = 0.0 ! ! D64 D(19,15,16,20) -159.2041 -95.6283 -120.499 -DE/DX = 0.0 ! ! D65 D(22,15,16,1) -72.2386 -70.3431 -60.1569 -DE/DX = 0.0 ! ! D66 D(22,15,16,17) 177.122 -176.2587 -178.7561 -DE/DX = 0.0 ! ! D67 D(22,15,16,20) 21.9571 60.6842 60.6842 -DE/DX = 0.0 ! ! D68 D(16,15,19,18) 6.7214 -43.1597 -0.1066 -DE/DX = 0.0 ! ! D69 D(22,15,19,18) -174.3129 156.3729 178.8107 -DE/DX = 0.0 ! ! D70 D(1,16,17,2) -0.0037 0.0003 0.0004 -DE/DX = 0.0 ! ! D71 D(1,16,17,18) -102.8976 -109.6872 -119.6254 -DE/DX = 0.0 ! ! D72 D(1,16,17,21) 104.1165 104.2507 122.3925 -DE/DX = 0.0 ! ! D73 D(15,16,17,2) 102.8956 109.6879 119.6262 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 0.0018 0.0004 0.0004 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) -152.9842 -146.0617 -117.9817 -DE/DX = 0.0 ! ! D76 D(20,16,17,2) -104.1214 -104.2503 -122.392 -DE/DX = 0.0 ! ! D77 D(20,16,17,18) 152.9848 146.0622 117.9822 -DE/DX = 0.0 ! ! D78 D(20,16,17,21) -0.0011 0.0001 0.0001 -DE/DX = 0.0 ! ! D79 D(2,17,18,19) -106.5984 -133.9173 -118.6606 -DE/DX = 0.0 ! ! D80 D(2,17,18,23) 72.2441 69.7706 60.1566 -DE/DX = 0.0 ! ! D81 D(16,17,18,19) 4.036 -27.4294 -0.0614 -DE/DX = 0.0 ! ! D82 D(16,17,18,23) -177.1214 176.2584 178.7558 -DE/DX = 0.0 ! ! D83 D(21,17,18,19) 159.2046 95.6281 120.4988 -DE/DX = 0.0 ! ! D84 D(21,17,18,23) -21.9529 -60.684 -60.684 -DE/DX = 0.0 ! ! D85 D(17,18,19,15) -6.7204 43.1598 0.1068 -DE/DX = 0.0 ! ! D86 D(23,18,19,15) 174.3105 -156.373 -178.8108 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041574 1.365702 0.005215 2 6 0 -1.036953 -1.359909 0.003883 3 6 0 -1.956451 -0.697078 -0.765641 4 6 0 -1.958819 0.700515 -0.764960 5 1 0 -0.912606 2.425975 -0.107117 6 1 0 -0.904374 -2.419620 -0.109526 7 1 0 -2.503170 -1.224050 -1.523963 8 1 0 -2.507349 1.226375 -1.522741 9 6 0 -0.621342 0.782359 1.343090 10 1 0 0.327097 1.182346 1.666633 11 1 0 -1.356954 1.125305 2.062814 12 6 0 -0.618575 -0.776450 1.342293 13 1 0 -1.352928 -1.122692 2.061721 14 1 0 0.331281 -1.173421 1.665401 15 6 0 1.771801 1.152349 -0.281793 16 6 0 0.729174 0.693167 -1.228799 17 6 0 0.731531 -0.679981 -1.229577 18 6 0 1.775677 -1.136655 -0.283079 19 8 0 2.297690 0.008443 0.320095 20 1 0 0.425431 1.326982 -2.026702 21 1 0 0.429956 -1.313966 -2.028172 22 8 0 2.146494 2.247466 -0.000344 23 8 0 2.154176 -2.230755 -0.002816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725615 0.000000 3 C 2.384592 1.370033 0.000000 4 C 1.370030 2.384597 1.397595 0.000000 5 H 1.073979 3.789552 3.358084 2.122389 0.000000 6 H 3.789545 1.073977 2.122382 3.358078 4.845603 7 H 3.343869 2.121925 1.073151 2.139241 4.226113 8 H 2.121923 3.343877 2.139243 1.073148 2.446679 9 C 1.518813 2.560375 2.901378 2.497883 2.211201 10 H 2.160368 3.329930 3.829202 3.371976 2.495930 11 H 2.095463 3.243129 3.417694 2.922156 2.568616 12 C 2.560374 1.518817 2.497919 2.901412 3.527431 13 H 3.243187 2.095426 2.922219 3.417794 4.182198 14 H 3.329879 2.160436 3.372030 3.829211 4.200563 15 C 2.836013 3.779173 4.189791 3.788816 2.976352 16 C 2.260673 2.975539 3.059392 2.727729 2.637468 17 C 2.975471 2.260810 2.727779 3.059350 3.689182 18 C 3.779127 2.836032 3.788783 4.189733 4.466560 19 O 3.618285 3.618317 4.446831 4.446817 4.041407 20 H 2.506449 3.671679 3.370528 2.769315 2.585137 21 H 3.671605 2.506628 2.769382 3.370473 4.413625 22 O 3.307766 4.811185 5.107854 4.453234 3.066163 23 O 4.811172 3.307827 4.453237 5.107830 5.576841 6 7 8 9 10 6 H 0.000000 7 H 2.446665 0.000000 8 H 4.226108 2.450429 0.000000 9 C 3.527445 3.973279 3.459358 0.000000 10 H 4.200646 4.897046 4.267098 1.078984 0.000000 11 H 4.182151 4.438271 3.766938 1.084776 1.730964 12 C 2.211214 3.459403 3.973310 1.558811 2.199176 13 H 2.568568 3.767023 4.438375 2.163531 2.879545 14 H 2.496042 4.267168 4.897050 2.199194 2.355772 15 C 4.466604 5.046348 4.456069 2.916208 2.425785 16 C 3.689267 3.769733 3.293295 2.906280 2.963865 17 C 2.637621 3.293321 3.769680 3.253816 3.466968 18 C 2.976373 4.456003 5.046284 3.474585 3.358203 19 O 4.041445 5.288464 5.288460 3.188450 2.659785 20 H 4.413726 3.916276 2.977465 3.570412 3.697474 21 H 2.585365 2.977506 3.916191 4.106728 4.460240 22 O 5.576864 5.999351 5.001857 3.407678 2.687657 23 O 3.066233 5.001821 5.999311 4.312055 4.215986 11 12 13 14 15 11 H 0.000000 12 C 2.163568 0.000000 13 H 2.248001 1.084774 0.000000 14 H 2.879621 1.078987 1.730955 0.000000 15 C 3.909861 3.474451 4.520155 3.357956 0.000000 16 C 3.920891 3.253723 4.296512 3.466824 1.481465 17 C 4.296587 2.906304 3.920919 2.963879 2.310387 18 C 4.520293 2.916166 3.909789 2.425738 2.289007 19 O 4.200104 3.188345 4.199969 2.659589 1.395475 20 H 4.465614 4.106641 5.087108 4.460102 2.210863 21 H 5.087166 3.570487 4.465702 3.697563 3.306523 22 O 4.217820 4.311884 5.277881 4.215706 1.191172 23 O 5.278067 3.407707 4.217807 2.687721 3.416055 16 17 18 19 20 16 C 0.000000 17 C 1.373150 0.000000 18 C 2.310368 1.481435 0.000000 19 O 2.308282 2.308303 1.395552 0.000000 20 H 1.063311 2.181057 3.306492 3.278926 0.000000 21 H 2.181080 1.063315 2.210827 3.278956 2.640953 22 O 2.435928 3.476072 3.416096 2.266885 2.813445 23 O 3.476058 2.435931 1.191161 2.266908 4.443216 21 22 23 21 H 0.000000 22 O 4.443240 0.000000 23 O 2.813450 4.478228 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 1.372496 -1.362791 0.107064 2 6 0 1.372515 1.362824 0.107241 3 6 0 2.297780 0.698854 -0.654348 4 6 0 2.297769 -0.698741 -0.654441 5 1 0 1.242745 -2.422781 -0.007028 6 1 0 1.242763 2.422822 -0.006755 7 1 0 2.852200 1.225313 -1.407417 8 1 0 2.852207 -1.225115 -1.407551 9 6 0 0.941223 -0.779474 1.441432 10 1 0 -0.010768 -1.178025 1.756194 11 1 0 1.669740 -1.124071 2.167556 12 6 0 0.941110 0.779337 1.441497 13 1 0 1.669541 1.123930 2.167706 14 1 0 -0.010942 1.177747 1.756264 15 6 0 -1.437813 -1.144489 -0.205146 16 6 0 -0.385921 -0.686559 -1.142463 17 6 0 -0.385940 0.686591 -1.142481 18 6 0 -1.437791 1.144518 -0.205165 19 8 0 -1.967159 -0.000022 0.392633 20 1 0 -0.076081 -1.320449 -1.937959 21 1 0 -0.076109 1.320504 -1.937968 22 8 0 -1.816885 -2.239122 0.072294 23 8 0 -1.816940 2.239106 0.072301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022623 0.9009525 0.6866286 ********************************************************************** 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 -11.22132 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19401 -11.19366 -1.50657 -1.44278 Alpha occ. eigenvalues -- -1.39050 -1.17841 -1.11761 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87697 -0.84842 -0.83772 -0.79471 Alpha occ. eigenvalues -- -0.73202 -0.70684 -0.69604 -0.69207 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63097 -0.61806 -0.61488 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57260 -0.51823 -0.51784 Alpha occ. eigenvalues -- -0.49786 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35525 -0.32324 Alpha virt. eigenvalues -- 0.05807 0.09590 0.21746 0.22485 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28344 0.28734 0.30202 0.30688 Alpha virt. eigenvalues -- 0.33304 0.33926 0.35535 0.36078 0.38315 Alpha virt. eigenvalues -- 0.38936 0.40578 0.41115 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47682 0.49056 0.56539 0.57761 0.64789 Alpha virt. eigenvalues -- 0.67555 0.68333 0.72615 0.83613 0.88139 Alpha virt. eigenvalues -- 0.89026 0.90478 0.93510 0.94385 0.98047 Alpha virt. eigenvalues -- 0.98420 1.00144 1.01705 1.03183 1.03628 Alpha virt. eigenvalues -- 1.07182 1.07856 1.07983 1.10521 1.11757 Alpha virt. eigenvalues -- 1.13164 1.16327 1.18562 1.21673 1.23285 Alpha virt. eigenvalues -- 1.26238 1.26629 1.29435 1.29752 1.30150 Alpha virt. eigenvalues -- 1.32036 1.33760 1.34172 1.35385 1.38444 Alpha virt. eigenvalues -- 1.40046 1.42167 1.43182 1.50877 1.54295 Alpha virt. eigenvalues -- 1.60818 1.64330 1.70221 1.76960 1.77255 Alpha virt. eigenvalues -- 1.82425 1.88870 1.90564 1.93180 1.93625 Alpha virt. eigenvalues -- 1.96264 1.96586 2.00682 2.02865 2.09145 Alpha virt. eigenvalues -- 2.14258 2.16492 2.32311 2.43098 2.51572 Alpha virt. eigenvalues -- 2.64007 3.29746 3.57301 3.74201 3.96340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.466273 -0.041938 -0.103384 0.441541 0.397120 0.000028 2 C -0.041938 5.466198 0.441558 -0.103381 0.000028 0.397118 3 C -0.103384 0.441558 5.267089 0.421986 0.003161 -0.036365 4 C 0.441541 -0.103381 0.421986 5.267108 -0.036365 0.003160 5 H 0.397120 0.000028 0.003161 -0.036365 0.415092 0.000001 6 H 0.000028 0.397118 -0.036365 0.003160 0.000001 0.415089 7 H 0.002528 -0.036916 0.404824 -0.034950 -0.000032 -0.002020 8 H -0.036916 0.002528 -0.034950 0.404824 -0.002021 -0.000032 9 C 0.263959 -0.063635 0.009934 -0.105623 -0.033035 0.002203 10 H -0.042831 0.002906 -0.000265 0.003846 -0.000602 -0.000038 11 H -0.053584 0.003719 0.000167 -0.001972 -0.000869 -0.000021 12 C -0.063635 0.263952 -0.105608 0.009934 0.002203 -0.033034 13 H 0.003719 -0.053588 -0.001970 0.000167 -0.000021 -0.000869 14 H 0.002905 -0.042822 0.003844 -0.000265 -0.000038 -0.000601 15 C -0.005691 0.001198 0.000285 0.000027 0.000762 -0.000021 16 C 0.046083 -0.019623 -0.030588 -0.026788 -0.009917 0.000445 17 C -0.019631 0.046086 -0.026780 -0.030594 0.000446 -0.009912 18 C 0.001198 -0.005688 0.000026 0.000285 -0.000021 0.000762 19 O -0.000442 -0.000442 -0.000014 -0.000014 0.000022 0.000022 20 H -0.009595 0.000603 -0.000014 -0.005091 0.000215 -0.000007 21 H 0.000603 -0.009588 -0.005089 -0.000015 -0.000007 0.000216 22 O -0.000237 0.000001 0.000002 0.000031 0.001408 0.000000 23 O 0.000001 -0.000238 0.000031 0.000002 0.000000 0.001408 7 8 9 10 11 12 1 C 0.002528 -0.036916 0.263959 -0.042831 -0.053584 -0.063635 2 C -0.036916 0.002528 -0.063635 0.002906 0.003719 0.263952 3 C 0.404824 -0.034950 0.009934 -0.000265 0.000167 -0.105608 4 C -0.034950 0.404824 -0.105623 0.003846 -0.001972 0.009934 5 H -0.000032 -0.002021 -0.033035 -0.000602 -0.000869 0.002203 6 H -0.002020 -0.000032 0.002203 -0.000038 -0.000021 -0.033034 7 H 0.422460 -0.001636 -0.000001 0.000001 -0.000006 0.001921 8 H -0.001636 0.422458 0.001922 -0.000026 -0.000026 -0.000001 9 C -0.000001 0.001922 5.494955 0.380058 0.396849 0.219261 10 H 0.000001 -0.000026 0.380058 0.457500 -0.025160 -0.032872 11 H -0.000006 -0.000026 0.396849 -0.025160 0.472117 -0.043402 12 C 0.001921 -0.000001 0.219261 -0.032872 -0.043402 5.494981 13 H -0.000026 -0.000006 -0.043405 0.001858 -0.006038 0.396842 14 H -0.000026 0.000001 -0.032869 -0.004041 0.001858 0.380058 15 C 0.000002 -0.000020 -0.018078 0.002833 0.000034 0.002129 16 C -0.000005 0.000893 -0.015579 -0.004773 0.001202 -0.002606 17 C 0.000893 -0.000005 -0.002606 0.000571 -0.000019 -0.015578 18 C -0.000020 0.000002 0.002130 -0.000184 0.000004 -0.018078 19 O 0.000000 0.000000 0.000846 0.000586 0.000026 0.000845 20 H 0.000000 0.000138 0.000205 0.000034 0.000001 0.000012 21 H 0.000138 0.000000 0.000012 -0.000008 0.000001 0.000205 22 O 0.000000 0.000000 -0.002749 0.003011 -0.000020 0.000035 23 O 0.000000 0.000000 0.000035 -0.000009 0.000000 -0.002748 13 14 15 16 17 18 1 C 0.003719 0.002905 -0.005691 0.046083 -0.019631 0.001198 2 C -0.053588 -0.042822 0.001198 -0.019623 0.046086 -0.005688 3 C -0.001970 0.003844 0.000285 -0.030588 -0.026780 0.000026 4 C 0.000167 -0.000265 0.000027 -0.026788 -0.030594 0.000285 5 H -0.000021 -0.000038 0.000762 -0.009917 0.000446 -0.000021 6 H -0.000869 -0.000601 -0.000021 0.000445 -0.009912 0.000762 7 H -0.000026 -0.000026 0.000002 -0.000005 0.000893 -0.000020 8 H -0.000006 0.000001 -0.000020 0.000893 -0.000005 0.000002 9 C -0.043405 -0.032869 -0.018078 -0.015579 -0.002606 0.002130 10 H 0.001858 -0.004041 0.002833 -0.004773 0.000571 -0.000184 11 H -0.006038 0.001858 0.000034 0.001202 -0.000019 0.000004 12 C 0.396842 0.380058 0.002129 -0.002606 -0.015578 -0.018078 13 H 0.472126 -0.025160 0.000004 -0.000019 0.001202 0.000034 14 H -0.025160 0.457486 -0.000185 0.000571 -0.004774 0.002830 15 C 0.000004 -0.000185 4.406615 0.145238 -0.075617 -0.082159 16 C -0.000019 0.000571 0.145238 5.966686 0.187448 -0.075623 17 C 0.001202 -0.004774 -0.075617 0.187448 5.966685 0.145213 18 C 0.000034 0.002830 -0.082159 -0.075623 0.145213 4.406688 19 O 0.000026 0.000589 0.185078 -0.104352 -0.104347 0.185083 20 H 0.000001 -0.000008 -0.025835 0.395173 -0.024587 0.002257 21 H 0.000001 0.000034 0.002257 -0.024582 0.395172 -0.025840 22 O 0.000000 -0.000009 0.565228 -0.082098 0.003662 -0.001272 23 O -0.000020 0.003009 -0.001273 0.003662 -0.082095 0.565244 19 20 21 22 23 1 C -0.000442 -0.009595 0.000603 -0.000237 0.000001 2 C -0.000442 0.000603 -0.009588 0.000001 -0.000238 3 C -0.000014 -0.000014 -0.005089 0.000002 0.000031 4 C -0.000014 -0.005091 -0.000015 0.000031 0.000002 5 H 0.000022 0.000215 -0.000007 0.001408 0.000000 6 H 0.000022 -0.000007 0.000216 0.000000 0.001408 7 H 0.000000 0.000000 0.000138 0.000000 0.000000 8 H 0.000000 0.000138 0.000000 0.000000 0.000000 9 C 0.000846 0.000205 0.000012 -0.002749 0.000035 10 H 0.000586 0.000034 -0.000008 0.003011 -0.000009 11 H 0.000026 0.000001 0.000001 -0.000020 0.000000 12 C 0.000845 0.000012 0.000205 0.000035 -0.002748 13 H 0.000026 0.000001 0.000001 0.000000 -0.000020 14 H 0.000589 -0.000008 0.000034 -0.000009 0.003009 15 C 0.185078 -0.025835 0.002257 0.565228 -0.001273 16 C -0.104352 0.395173 -0.024582 -0.082098 0.003662 17 C -0.104347 -0.024587 0.395172 0.003662 -0.082095 18 C 0.185083 0.002257 -0.025840 -0.001272 0.565244 19 O 8.640022 0.001394 0.001394 -0.045017 -0.045015 20 H 0.001394 0.378451 -0.000122 -0.000912 -0.000003 21 H 0.001394 -0.000122 0.378447 -0.000003 -0.000912 22 O -0.045017 -0.000912 -0.000003 8.142176 -0.000001 23 O -0.045015 -0.000003 -0.000912 -0.000001 8.142143 Mulliken charges: 1 1 C -0.248073 2 C -0.248034 3 C -0.207879 4 C -0.207853 5 H 0.262469 6 H 0.262469 7 H 0.242871 8 H 0.242873 9 C -0.454788 10 H 0.257606 11 H 0.255139 12 C -0.454816 13 H 0.255144 14 H 0.257612 15 C 0.897187 16 C -0.350848 17 C -0.350830 18 C 0.897130 19 O -0.716291 20 H 0.287687 21 H 0.287683 22 O -0.583236 23 O -0.583221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014396 2 C 0.014435 3 C 0.034992 4 C 0.035020 9 C 0.057957 12 C 0.057940 15 C 0.897187 16 C -0.063161 17 C -0.063147 18 C 0.897130 19 O -0.716291 22 O -0.583236 23 O -0.583221 Electronic spatial extent (au): = 1847.4131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5109 Y= 0.0003 Z= -2.2078 Tot= 5.9367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0078 YY= -84.6384 ZZ= -70.1067 XY= -0.0002 XZ= 2.0893 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7568 YY= -4.3874 ZZ= 10.1442 XY= -0.0002 XZ= 2.0893 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5778 YYY= 0.0029 ZZZ= 1.6710 XYY= 30.7223 XXY= -0.0001 XXZ= -14.3773 XZZ= 0.5399 YZZ= 0.0000 YYZ= -5.9681 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.4906 YYYY= -857.6200 ZZZZ= -408.7458 XXXY= 0.0006 XXXZ= -12.9024 YYYX= -0.0006 YYYZ= 0.0003 ZZZX= -7.5798 ZZZY= 0.0004 XXYY= -375.4056 XXZZ= -245.9150 YYZZ= -186.0758 XXYZ= -0.0011 YYXZ= -0.9436 ZZXY= -0.0012 N-N= 8.242984355740D+02 E-N=-3.065717989405D+03 KE= 6.044421295967D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RHF|3-21G|C10H10O3|SG2613|02-Nov-20 15|0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafi ne||exo_QST22||0,1|C,-1.0415735092,1.3657016332,0.0052151209|C,-1.0369 528666,-1.3599091315,0.0038834931|C,-1.956451206,-0.6970780146,-0.7656 408518|C,-1.9588191945,0.700514632,-0.7649601048|H,-0.9126057136,2.425 9751994,-0.1071170628|H,-0.9043743083,-2.4196200942,-0.1095262971|H,-2 .5031699723,-1.2240495142,-1.5239630863|H,-2.5073487857,1.2263753034,- 1.5227408331|C,-0.6213419402,0.7823589945,1.3430898948|H,0.3270967164, 1.1823463637,1.6666333745|H,-1.3569535782,1.1253051188,2.0628135973|C, -0.618574613,-0.7764497391,1.3422927619|H,-1.3529277705,-1.1226917505, 2.061721347|H,0.3312814999,-1.1734213492,1.6654012628|C,1.7718006537,1 .1523488804,-0.2817931516|C,0.7291739832,0.693166734,-1.2287993251|C,0 .7315312746,-0.6799809979,-1.2295767885|C,1.7756769829,-1.1366546516,- 0.2830789718|O,2.2976902377,0.008442784,0.3200951514|H,0.4254311604,1. 3269824339,-2.0267017972|H,0.4299562201,-1.3139660458,-2.0281723154|O, 2.1464939666,2.2474657651,-0.0003442576|O,2.1541756928,-2.2307546636,- 0.0028158903||Version=EM64W-G09RevD.01|State=1-A|HF=-605.6035912|RMSD= 3.000e-009|RMSF=7.601e-006|Dipole=-2.1602324,-0.0033158,-0.888109|Quad rupole=-4.2511172,-3.2619228,7.51304,-0.0009047,-1.6595209,-0.0089213| PG=C01 [X(C10H10O3)]||@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 9 minutes 37.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 02 14:34:08 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.chk" --------- exo_QST22 --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0415735092,1.3657016332,0.0052151209 C,0,-1.0369528666,-1.3599091315,0.0038834931 C,0,-1.956451206,-0.6970780146,-0.7656408518 C,0,-1.9588191945,0.700514632,-0.7649601048 H,0,-0.9126057136,2.4259751994,-0.1071170628 H,0,-0.9043743083,-2.4196200942,-0.1095262971 H,0,-2.5031699723,-1.2240495142,-1.5239630863 H,0,-2.5073487857,1.2263753034,-1.5227408331 C,0,-0.6213419402,0.7823589945,1.3430898948 H,0,0.3270967164,1.1823463637,1.6666333745 H,0,-1.3569535782,1.1253051188,2.0628135973 C,0,-0.618574613,-0.7764497391,1.3422927619 H,0,-1.3529277705,-1.1226917505,2.061721347 H,0,0.3312814999,-1.1734213492,1.6654012628 C,0,1.7718006537,1.1523488804,-0.2817931516 C,0,0.7291739832,0.693166734,-1.2287993251 C,0,0.7315312746,-0.6799809979,-1.2295767885 C,0,1.7756769829,-1.1366546516,-0.2830789718 O,0,2.2976902377,0.008442784,0.3200951514 H,0,0.4254311604,1.3269824339,-2.0267017972 H,0,0.4299562201,-1.3139660458,-2.0281723154 O,0,2.1464939666,2.2474657651,-0.0003442576 O,0,2.1541756928,-2.2307546636,-0.0028158903 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.37 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5188 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.2607 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.37 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.074 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.5188 calculate D2E/DX2 analytically ! ! R8 R(2,17) 2.2608 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3976 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0732 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0731 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.079 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0848 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5588 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0848 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.079 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4815 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.3955 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.1912 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3731 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.0633 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4814 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0633 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3956 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.1912 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 120.0615 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 119.6006 calculate D2E/DX2 analytically ! ! A3 A(4,1,16) 94.1927 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 115.9818 calculate D2E/DX2 analytically ! ! A5 A(5,1,16) 98.195 calculate D2E/DX2 analytically ! ! A6 A(9,1,16) 98.6182 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 120.0608 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 119.6029 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 94.1892 calculate D2E/DX2 analytically ! ! A10 A(6,2,12) 115.9828 calculate D2E/DX2 analytically ! ! A11 A(6,2,17) 98.1968 calculate D2E/DX2 analytically ! ! A12 A(12,2,17) 98.6135 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.9908 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 120.0826 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 119.3755 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.9906 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 120.0829 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 119.376 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 111.4054 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 105.985 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 112.589 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2561 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.6724 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.5231 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 112.5888 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 105.982 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 111.4105 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 108.5204 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 111.6737 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.2551 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 106.67 calculate D2E/DX2 analytically ! ! A32 A(16,15,22) 131.1 calculate D2E/DX2 analytically ! ! A33 A(19,15,22) 122.2199 calculate D2E/DX2 analytically ! ! A34 A(1,16,15) 96.3221 calculate D2E/DX2 analytically ! ! A35 A(1,16,17) 107.4063 calculate D2E/DX2 analytically ! ! A36 A(1,16,20) 90.4888 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 108.0053 calculate D2E/DX2 analytically ! ! A38 A(15,16,20) 119.7334 calculate D2E/DX2 analytically ! ! A39 A(17,16,20) 126.5941 calculate D2E/DX2 analytically ! ! A40 A(2,17,16) 107.4031 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 96.3182 calculate D2E/DX2 analytically ! ! A42 A(2,17,21) 90.492 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 108.0057 calculate D2E/DX2 analytically ! ! A44 A(16,17,21) 126.5962 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 119.7323 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 106.6691 calculate D2E/DX2 analytically ! ! A47 A(17,18,23) 131.1043 calculate D2E/DX2 analytically ! ! A48 A(19,18,23) 122.2166 calculate D2E/DX2 analytically ! ! A49 A(15,19,18) 110.1958 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 169.4313 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) 3.7153 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) -34.9319 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) 159.3522 calculate D2E/DX2 analytically ! ! D5 D(16,1,4,3) 67.4514 calculate D2E/DX2 analytically ! ! D6 D(16,1,4,8) -98.2645 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,10) 159.2066 calculate D2E/DX2 analytically ! ! D8 D(4,1,9,11) -85.6391 calculate D2E/DX2 analytically ! ! D9 D(4,1,9,12) 32.8572 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) -44.1948 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,11) 70.9595 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,12) -170.5442 calculate D2E/DX2 analytically ! ! D13 D(16,1,9,10) 59.3521 calculate D2E/DX2 analytically ! ! D14 D(16,1,9,11) 174.5064 calculate D2E/DX2 analytically ! ! D15 D(16,1,9,12) -66.9973 calculate D2E/DX2 analytically ! ! D16 D(4,1,16,15) -168.9793 calculate D2E/DX2 analytically ! ! D17 D(4,1,16,17) -57.8389 calculate D2E/DX2 analytically ! ! D18 D(4,1,16,20) 71.0232 calculate D2E/DX2 analytically ! ! D19 D(5,1,16,15) 69.8217 calculate D2E/DX2 analytically ! ! D20 D(5,1,16,17) -179.038 calculate D2E/DX2 analytically ! ! D21 D(5,1,16,20) -50.1758 calculate D2E/DX2 analytically ! ! D22 D(9,1,16,15) -48.1793 calculate D2E/DX2 analytically ! ! D23 D(9,1,16,17) 62.9611 calculate D2E/DX2 analytically ! ! D24 D(9,1,16,20) -168.1768 calculate D2E/DX2 analytically ! ! D25 D(6,2,3,4) -169.4284 calculate D2E/DX2 analytically ! ! D26 D(6,2,3,7) -3.7151 calculate D2E/DX2 analytically ! ! D27 D(12,2,3,4) 34.9274 calculate D2E/DX2 analytically ! ! D28 D(12,2,3,7) -159.3593 calculate D2E/DX2 analytically ! ! D29 D(17,2,3,4) -67.4487 calculate D2E/DX2 analytically ! ! D30 D(17,2,3,7) 98.2645 calculate D2E/DX2 analytically ! ! D31 D(3,2,12,9) -32.8425 calculate D2E/DX2 analytically ! ! D32 D(3,2,12,13) 85.6484 calculate D2E/DX2 analytically ! ! D33 D(3,2,12,14) -159.1975 calculate D2E/DX2 analytically ! ! D34 D(6,2,12,9) 170.5523 calculate D2E/DX2 analytically ! ! D35 D(6,2,12,13) -70.9568 calculate D2E/DX2 analytically ! ! D36 D(6,2,12,14) 44.1973 calculate D2E/DX2 analytically ! ! D37 D(17,2,12,9) 67.0056 calculate D2E/DX2 analytically ! ! D38 D(17,2,12,13) -174.5035 calculate D2E/DX2 analytically ! ! D39 D(17,2,12,14) -59.3494 calculate D2E/DX2 analytically ! ! D40 D(3,2,17,16) 57.8452 calculate D2E/DX2 analytically ! ! D41 D(3,2,17,18) 168.9838 calculate D2E/DX2 analytically ! ! D42 D(3,2,17,21) -71.0196 calculate D2E/DX2 analytically ! ! D43 D(6,2,17,16) 179.0431 calculate D2E/DX2 analytically ! ! D44 D(6,2,17,18) -69.8183 calculate D2E/DX2 analytically ! ! D45 D(6,2,17,21) 50.1783 calculate D2E/DX2 analytically ! ! D46 D(12,2,17,16) -62.9556 calculate D2E/DX2 analytically ! ! D47 D(12,2,17,18) 48.183 calculate D2E/DX2 analytically ! ! D48 D(12,2,17,21) 168.1796 calculate D2E/DX2 analytically ! ! D49 D(2,3,4,1) -0.0002 calculate D2E/DX2 analytically ! ! D50 D(2,3,4,8) 165.8181 calculate D2E/DX2 analytically ! ! D51 D(7,3,4,1) -165.816 calculate D2E/DX2 analytically ! ! D52 D(7,3,4,8) 0.0024 calculate D2E/DX2 analytically ! ! D53 D(1,9,12,2) -0.0093 calculate D2E/DX2 analytically ! ! D54 D(1,9,12,13) -117.0013 calculate D2E/DX2 analytically ! ! D55 D(1,9,12,14) 126.2042 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,2) -126.215 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 116.793 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -0.0015 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,2) 116.9884 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -0.0036 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -116.7982 calculate D2E/DX2 analytically ! ! D62 D(19,15,16,1) 106.6002 calculate D2E/DX2 analytically ! ! D63 D(19,15,16,17) -4.0392 calculate D2E/DX2 analytically ! ! D64 D(19,15,16,20) -159.2041 calculate D2E/DX2 analytically ! ! D65 D(22,15,16,1) -72.2386 calculate D2E/DX2 analytically ! ! D66 D(22,15,16,17) 177.122 calculate D2E/DX2 analytically ! ! D67 D(22,15,16,20) 21.9571 calculate D2E/DX2 analytically ! ! D68 D(16,15,19,18) 6.7214 calculate D2E/DX2 analytically ! ! D69 D(22,15,19,18) -174.3129 calculate D2E/DX2 analytically ! ! D70 D(1,16,17,2) -0.0037 calculate D2E/DX2 analytically ! ! D71 D(1,16,17,18) -102.8976 calculate D2E/DX2 analytically ! ! D72 D(1,16,17,21) 104.1165 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,2) 102.8956 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) 0.0018 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,21) -152.9842 calculate D2E/DX2 analytically ! ! D76 D(20,16,17,2) -104.1214 calculate D2E/DX2 analytically ! ! D77 D(20,16,17,18) 152.9848 calculate D2E/DX2 analytically ! ! D78 D(20,16,17,21) -0.0011 calculate D2E/DX2 analytically ! ! D79 D(2,17,18,19) -106.5984 calculate D2E/DX2 analytically ! ! D80 D(2,17,18,23) 72.2441 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,19) 4.036 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,23) -177.1214 calculate D2E/DX2 analytically ! ! D83 D(21,17,18,19) 159.2046 calculate D2E/DX2 analytically ! ! D84 D(21,17,18,23) -21.9529 calculate D2E/DX2 analytically ! ! D85 D(17,18,19,15) -6.7204 calculate D2E/DX2 analytically ! ! D86 D(23,18,19,15) 174.3105 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 -1.041574 1.365702 0.005215 2 6 0 -1.036953 -1.359909 0.003883 3 6 0 -1.956451 -0.697078 -0.765641 4 6 0 -1.958819 0.700515 -0.764960 5 1 0 -0.912606 2.425975 -0.107117 6 1 0 -0.904374 -2.419620 -0.109526 7 1 0 -2.503170 -1.224050 -1.523963 8 1 0 -2.507349 1.226375 -1.522741 9 6 0 -0.621342 0.782359 1.343090 10 1 0 0.327097 1.182346 1.666633 11 1 0 -1.356954 1.125305 2.062814 12 6 0 -0.618575 -0.776450 1.342293 13 1 0 -1.352928 -1.122692 2.061721 14 1 0 0.331281 -1.173421 1.665401 15 6 0 1.771801 1.152349 -0.281793 16 6 0 0.729174 0.693167 -1.228799 17 6 0 0.731531 -0.679981 -1.229577 18 6 0 1.775677 -1.136655 -0.283079 19 8 0 2.297690 0.008443 0.320095 20 1 0 0.425431 1.326982 -2.026702 21 1 0 0.429956 -1.313966 -2.028172 22 8 0 2.146494 2.247466 -0.000344 23 8 0 2.154176 -2.230755 -0.002816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725615 0.000000 3 C 2.384592 1.370033 0.000000 4 C 1.370030 2.384597 1.397595 0.000000 5 H 1.073979 3.789552 3.358084 2.122389 0.000000 6 H 3.789545 1.073977 2.122382 3.358078 4.845603 7 H 3.343869 2.121925 1.073151 2.139241 4.226113 8 H 2.121923 3.343877 2.139243 1.073148 2.446679 9 C 1.518813 2.560375 2.901378 2.497883 2.211201 10 H 2.160368 3.329930 3.829202 3.371976 2.495930 11 H 2.095463 3.243129 3.417694 2.922156 2.568616 12 C 2.560374 1.518817 2.497919 2.901412 3.527431 13 H 3.243187 2.095426 2.922219 3.417794 4.182198 14 H 3.329879 2.160436 3.372030 3.829211 4.200563 15 C 2.836013 3.779173 4.189791 3.788816 2.976352 16 C 2.260673 2.975539 3.059392 2.727729 2.637468 17 C 2.975471 2.260810 2.727779 3.059350 3.689182 18 C 3.779127 2.836032 3.788783 4.189733 4.466560 19 O 3.618285 3.618317 4.446831 4.446817 4.041407 20 H 2.506449 3.671679 3.370528 2.769315 2.585137 21 H 3.671605 2.506628 2.769382 3.370473 4.413625 22 O 3.307766 4.811185 5.107854 4.453234 3.066163 23 O 4.811172 3.307827 4.453237 5.107830 5.576841 6 7 8 9 10 6 H 0.000000 7 H 2.446665 0.000000 8 H 4.226108 2.450429 0.000000 9 C 3.527445 3.973279 3.459358 0.000000 10 H 4.200646 4.897046 4.267098 1.078984 0.000000 11 H 4.182151 4.438271 3.766938 1.084776 1.730964 12 C 2.211214 3.459403 3.973310 1.558811 2.199176 13 H 2.568568 3.767023 4.438375 2.163531 2.879545 14 H 2.496042 4.267168 4.897050 2.199194 2.355772 15 C 4.466604 5.046348 4.456069 2.916208 2.425785 16 C 3.689267 3.769733 3.293295 2.906280 2.963865 17 C 2.637621 3.293321 3.769680 3.253816 3.466968 18 C 2.976373 4.456003 5.046284 3.474585 3.358203 19 O 4.041445 5.288464 5.288460 3.188450 2.659785 20 H 4.413726 3.916276 2.977465 3.570412 3.697474 21 H 2.585365 2.977506 3.916191 4.106728 4.460240 22 O 5.576864 5.999351 5.001857 3.407678 2.687657 23 O 3.066233 5.001821 5.999311 4.312055 4.215986 11 12 13 14 15 11 H 0.000000 12 C 2.163568 0.000000 13 H 2.248001 1.084774 0.000000 14 H 2.879621 1.078987 1.730955 0.000000 15 C 3.909861 3.474451 4.520155 3.357956 0.000000 16 C 3.920891 3.253723 4.296512 3.466824 1.481465 17 C 4.296587 2.906304 3.920919 2.963879 2.310387 18 C 4.520293 2.916166 3.909789 2.425738 2.289007 19 O 4.200104 3.188345 4.199969 2.659589 1.395475 20 H 4.465614 4.106641 5.087108 4.460102 2.210863 21 H 5.087166 3.570487 4.465702 3.697563 3.306523 22 O 4.217820 4.311884 5.277881 4.215706 1.191172 23 O 5.278067 3.407707 4.217807 2.687721 3.416055 16 17 18 19 20 16 C 0.000000 17 C 1.373150 0.000000 18 C 2.310368 1.481435 0.000000 19 O 2.308282 2.308303 1.395552 0.000000 20 H 1.063311 2.181057 3.306492 3.278926 0.000000 21 H 2.181080 1.063315 2.210827 3.278956 2.640953 22 O 2.435928 3.476072 3.416096 2.266885 2.813445 23 O 3.476058 2.435931 1.191161 2.266908 4.443216 21 22 23 21 H 0.000000 22 O 4.443240 0.000000 23 O 2.813450 4.478228 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 1.372496 -1.362791 0.107064 2 6 0 1.372515 1.362824 0.107241 3 6 0 2.297780 0.698854 -0.654348 4 6 0 2.297769 -0.698741 -0.654441 5 1 0 1.242745 -2.422781 -0.007028 6 1 0 1.242763 2.422822 -0.006755 7 1 0 2.852200 1.225313 -1.407417 8 1 0 2.852207 -1.225115 -1.407551 9 6 0 0.941223 -0.779474 1.441432 10 1 0 -0.010768 -1.178025 1.756194 11 1 0 1.669740 -1.124071 2.167556 12 6 0 0.941110 0.779337 1.441497 13 1 0 1.669541 1.123930 2.167706 14 1 0 -0.010942 1.177747 1.756264 15 6 0 -1.437813 -1.144489 -0.205146 16 6 0 -0.385921 -0.686559 -1.142463 17 6 0 -0.385940 0.686591 -1.142481 18 6 0 -1.437791 1.144518 -0.205165 19 8 0 -1.967159 -0.000022 0.392633 20 1 0 -0.076081 -1.320449 -1.937959 21 1 0 -0.076109 1.320504 -1.937968 22 8 0 -1.816885 -2.239122 0.072294 23 8 0 -1.816940 2.239106 0.072301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022623 0.9009525 0.6866286 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 824.2984355740 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_QST22.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) = -605.603591247 A.U. after 1 cycles NFock= 1 Conv=0.47D-09 -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= 1.27D-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= 2.66D-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= 1.29D-01 9.59D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-02 3.35D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.39D-04 2.17D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.64D-06 1.80D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.86D-08 1.41D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.36D-10 1.18D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.21D-13 1.01D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.22D-15 5.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 473 with 72 vectors. Isotropic polarizability for W= 0.000000 96.30 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 -11.22132 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19401 -11.19366 -1.50657 -1.44278 Alpha occ. eigenvalues -- -1.39050 -1.17841 -1.11761 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87697 -0.84842 -0.83772 -0.79471 Alpha occ. eigenvalues -- -0.73202 -0.70684 -0.69604 -0.69207 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63097 -0.61806 -0.61488 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57260 -0.51823 -0.51784 Alpha occ. eigenvalues -- -0.49786 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35525 -0.32324 Alpha virt. eigenvalues -- 0.05807 0.09590 0.21746 0.22485 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28344 0.28734 0.30202 0.30688 Alpha virt. eigenvalues -- 0.33304 0.33926 0.35535 0.36078 0.38315 Alpha virt. eigenvalues -- 0.38936 0.40578 0.41115 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47682 0.49056 0.56539 0.57761 0.64789 Alpha virt. eigenvalues -- 0.67555 0.68333 0.72615 0.83613 0.88139 Alpha virt. eigenvalues -- 0.89026 0.90478 0.93510 0.94385 0.98047 Alpha virt. eigenvalues -- 0.98420 1.00144 1.01705 1.03183 1.03628 Alpha virt. eigenvalues -- 1.07182 1.07856 1.07983 1.10521 1.11757 Alpha virt. eigenvalues -- 1.13164 1.16327 1.18562 1.21673 1.23285 Alpha virt. eigenvalues -- 1.26238 1.26629 1.29435 1.29752 1.30150 Alpha virt. eigenvalues -- 1.32036 1.33760 1.34172 1.35385 1.38444 Alpha virt. eigenvalues -- 1.40046 1.42167 1.43182 1.50877 1.54295 Alpha virt. eigenvalues -- 1.60818 1.64330 1.70221 1.76960 1.77255 Alpha virt. eigenvalues -- 1.82425 1.88870 1.90564 1.93180 1.93625 Alpha virt. eigenvalues -- 1.96264 1.96586 2.00682 2.02865 2.09145 Alpha virt. eigenvalues -- 2.14258 2.16492 2.32311 2.43098 2.51572 Alpha virt. eigenvalues -- 2.64007 3.29746 3.57301 3.74201 3.96340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.466273 -0.041938 -0.103384 0.441541 0.397120 0.000028 2 C -0.041938 5.466198 0.441558 -0.103381 0.000028 0.397118 3 C -0.103384 0.441558 5.267089 0.421986 0.003161 -0.036365 4 C 0.441541 -0.103381 0.421986 5.267108 -0.036365 0.003160 5 H 0.397120 0.000028 0.003161 -0.036365 0.415092 0.000001 6 H 0.000028 0.397118 -0.036365 0.003160 0.000001 0.415089 7 H 0.002528 -0.036916 0.404824 -0.034950 -0.000032 -0.002020 8 H -0.036916 0.002528 -0.034950 0.404824 -0.002021 -0.000032 9 C 0.263959 -0.063635 0.009934 -0.105623 -0.033035 0.002203 10 H -0.042831 0.002906 -0.000265 0.003846 -0.000602 -0.000038 11 H -0.053584 0.003719 0.000167 -0.001972 -0.000869 -0.000021 12 C -0.063635 0.263952 -0.105608 0.009934 0.002203 -0.033034 13 H 0.003719 -0.053588 -0.001970 0.000167 -0.000021 -0.000869 14 H 0.002905 -0.042822 0.003844 -0.000265 -0.000038 -0.000601 15 C -0.005691 0.001198 0.000285 0.000027 0.000762 -0.000021 16 C 0.046083 -0.019623 -0.030588 -0.026788 -0.009917 0.000445 17 C -0.019631 0.046086 -0.026780 -0.030594 0.000446 -0.009912 18 C 0.001198 -0.005688 0.000026 0.000285 -0.000021 0.000762 19 O -0.000442 -0.000442 -0.000014 -0.000014 0.000022 0.000022 20 H -0.009595 0.000603 -0.000014 -0.005091 0.000215 -0.000007 21 H 0.000603 -0.009588 -0.005089 -0.000015 -0.000007 0.000216 22 O -0.000237 0.000001 0.000002 0.000031 0.001408 0.000000 23 O 0.000001 -0.000238 0.000031 0.000002 0.000000 0.001408 7 8 9 10 11 12 1 C 0.002528 -0.036916 0.263959 -0.042831 -0.053584 -0.063635 2 C -0.036916 0.002528 -0.063635 0.002906 0.003719 0.263952 3 C 0.404824 -0.034950 0.009934 -0.000265 0.000167 -0.105608 4 C -0.034950 0.404824 -0.105623 0.003846 -0.001972 0.009934 5 H -0.000032 -0.002021 -0.033035 -0.000602 -0.000869 0.002203 6 H -0.002020 -0.000032 0.002203 -0.000038 -0.000021 -0.033034 7 H 0.422460 -0.001636 -0.000001 0.000001 -0.000006 0.001921 8 H -0.001636 0.422458 0.001922 -0.000026 -0.000026 -0.000001 9 C -0.000001 0.001922 5.494955 0.380058 0.396849 0.219261 10 H 0.000001 -0.000026 0.380058 0.457500 -0.025160 -0.032872 11 H -0.000006 -0.000026 0.396849 -0.025160 0.472117 -0.043402 12 C 0.001921 -0.000001 0.219261 -0.032872 -0.043402 5.494981 13 H -0.000026 -0.000006 -0.043405 0.001858 -0.006038 0.396842 14 H -0.000026 0.000001 -0.032869 -0.004041 0.001858 0.380058 15 C 0.000002 -0.000020 -0.018078 0.002833 0.000034 0.002129 16 C -0.000005 0.000893 -0.015579 -0.004773 0.001202 -0.002606 17 C 0.000893 -0.000005 -0.002606 0.000571 -0.000019 -0.015578 18 C -0.000020 0.000002 0.002130 -0.000184 0.000004 -0.018078 19 O 0.000000 0.000000 0.000846 0.000586 0.000026 0.000845 20 H 0.000000 0.000138 0.000205 0.000034 0.000001 0.000012 21 H 0.000138 0.000000 0.000012 -0.000008 0.000001 0.000205 22 O 0.000000 0.000000 -0.002749 0.003011 -0.000020 0.000035 23 O 0.000000 0.000000 0.000035 -0.000009 0.000000 -0.002748 13 14 15 16 17 18 1 C 0.003719 0.002905 -0.005691 0.046083 -0.019631 0.001198 2 C -0.053588 -0.042822 0.001198 -0.019623 0.046086 -0.005688 3 C -0.001970 0.003844 0.000285 -0.030588 -0.026780 0.000026 4 C 0.000167 -0.000265 0.000027 -0.026788 -0.030594 0.000285 5 H -0.000021 -0.000038 0.000762 -0.009917 0.000446 -0.000021 6 H -0.000869 -0.000601 -0.000021 0.000445 -0.009912 0.000762 7 H -0.000026 -0.000026 0.000002 -0.000005 0.000893 -0.000020 8 H -0.000006 0.000001 -0.000020 0.000893 -0.000005 0.000002 9 C -0.043405 -0.032869 -0.018078 -0.015579 -0.002606 0.002130 10 H 0.001858 -0.004041 0.002833 -0.004773 0.000571 -0.000184 11 H -0.006038 0.001858 0.000034 0.001202 -0.000019 0.000004 12 C 0.396842 0.380058 0.002129 -0.002606 -0.015578 -0.018078 13 H 0.472126 -0.025160 0.000004 -0.000019 0.001202 0.000034 14 H -0.025160 0.457486 -0.000185 0.000571 -0.004774 0.002830 15 C 0.000004 -0.000185 4.406615 0.145238 -0.075617 -0.082159 16 C -0.000019 0.000571 0.145238 5.966686 0.187448 -0.075623 17 C 0.001202 -0.004774 -0.075617 0.187448 5.966685 0.145213 18 C 0.000034 0.002830 -0.082159 -0.075623 0.145213 4.406688 19 O 0.000026 0.000589 0.185078 -0.104352 -0.104347 0.185083 20 H 0.000001 -0.000008 -0.025835 0.395173 -0.024587 0.002257 21 H 0.000001 0.000034 0.002257 -0.024582 0.395172 -0.025840 22 O 0.000000 -0.000009 0.565228 -0.082098 0.003662 -0.001272 23 O -0.000020 0.003009 -0.001273 0.003662 -0.082095 0.565244 19 20 21 22 23 1 C -0.000442 -0.009595 0.000603 -0.000237 0.000001 2 C -0.000442 0.000603 -0.009588 0.000001 -0.000238 3 C -0.000014 -0.000014 -0.005089 0.000002 0.000031 4 C -0.000014 -0.005091 -0.000015 0.000031 0.000002 5 H 0.000022 0.000215 -0.000007 0.001408 0.000000 6 H 0.000022 -0.000007 0.000216 0.000000 0.001408 7 H 0.000000 0.000000 0.000138 0.000000 0.000000 8 H 0.000000 0.000138 0.000000 0.000000 0.000000 9 C 0.000846 0.000205 0.000012 -0.002749 0.000035 10 H 0.000586 0.000034 -0.000008 0.003011 -0.000009 11 H 0.000026 0.000001 0.000001 -0.000020 0.000000 12 C 0.000845 0.000012 0.000205 0.000035 -0.002748 13 H 0.000026 0.000001 0.000001 0.000000 -0.000020 14 H 0.000589 -0.000008 0.000034 -0.000009 0.003009 15 C 0.185078 -0.025835 0.002257 0.565228 -0.001273 16 C -0.104352 0.395173 -0.024582 -0.082098 0.003662 17 C -0.104347 -0.024587 0.395172 0.003662 -0.082095 18 C 0.185083 0.002257 -0.025840 -0.001272 0.565244 19 O 8.640022 0.001394 0.001394 -0.045017 -0.045015 20 H 0.001394 0.378451 -0.000122 -0.000912 -0.000003 21 H 0.001394 -0.000122 0.378447 -0.000003 -0.000912 22 O -0.045017 -0.000912 -0.000003 8.142176 -0.000001 23 O -0.045015 -0.000003 -0.000912 -0.000001 8.142143 Mulliken charges: 1 1 C -0.248073 2 C -0.248034 3 C -0.207879 4 C -0.207853 5 H 0.262469 6 H 0.262469 7 H 0.242871 8 H 0.242873 9 C -0.454788 10 H 0.257606 11 H 0.255139 12 C -0.454816 13 H 0.255144 14 H 0.257612 15 C 0.897188 16 C -0.350848 17 C -0.350830 18 C 0.897130 19 O -0.716291 20 H 0.287687 21 H 0.287683 22 O -0.583236 23 O -0.583221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014396 2 C 0.014435 3 C 0.034992 4 C 0.035020 9 C 0.057957 12 C 0.057940 15 C 0.897188 16 C -0.063161 17 C -0.063147 18 C 0.897130 19 O -0.716291 22 O -0.583236 23 O -0.583221 APT charges: 1 1 C -0.059754 2 C -0.059627 3 C -0.094285 4 C -0.094220 5 H 0.038236 6 H 0.038224 7 H 0.058605 8 H 0.058607 9 C 0.049071 10 H 0.028702 11 H 0.008258 12 C 0.049023 13 H 0.008266 14 H 0.028715 15 C 1.222206 16 C -0.090131 17 C -0.090330 18 C 1.222289 19 O -0.869323 20 H 0.039257 21 H 0.039275 22 O -0.765526 23 O -0.765538 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021519 2 C -0.021403 3 C -0.035680 4 C -0.035612 9 C 0.086031 12 C 0.086004 15 C 1.222206 16 C -0.050874 17 C -0.051055 18 C 1.222289 19 O -0.869323 22 O -0.765526 23 O -0.765538 Electronic spatial extent (au): = 1847.4131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5109 Y= 0.0003 Z= -2.2078 Tot= 5.9367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0078 YY= -84.6384 ZZ= -70.1067 XY= -0.0002 XZ= 2.0893 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7568 YY= -4.3874 ZZ= 10.1442 XY= -0.0002 XZ= 2.0893 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5778 YYY= 0.0029 ZZZ= 1.6710 XYY= 30.7223 XXY= -0.0001 XXZ= -14.3773 XZZ= 0.5399 YZZ= 0.0000 YYZ= -5.9681 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.4906 YYYY= -857.6200 ZZZZ= -408.7458 XXXY= 0.0006 XXXZ= -12.9024 YYYX= -0.0005 YYYZ= 0.0003 ZZZX= -7.5798 ZZZY= 0.0004 XXYY= -375.4056 XXZZ= -245.9150 YYZZ= -186.0758 XXYZ= -0.0011 YYXZ= -0.9436 ZZXY= -0.0012 N-N= 8.242984355740D+02 E-N=-3.065717989816D+03 KE= 6.044421297942D+02 Exact polarizability: 102.628 -0.001 111.379 -5.202 0.001 74.907 Approx polarizability: 99.855 -0.002 122.584 -7.896 0.002 70.677 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -647.4211 -0.9642 -0.0007 -0.0006 0.0004 0.8158 Low frequencies --- 0.9884 42.4425 131.4365 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.9131129 19.1245340 8.9219785 Diagonal vibrational hyperpolarizability: 322.5900021 0.0078435 -9.9914605 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 -- -647.4211 42.4425 131.4365 Red. masses -- 7.8762 4.4551 6.9187 Frc consts -- 1.9451 0.0047 0.0704 IR Inten -- 67.5300 0.5153 0.0050 Raman Activ -- 123.0029 0.4898 3.1650 Depolar (P) -- 0.5616 0.7500 0.7500 Depolar (U) -- 0.7192 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 0.17 -0.11 0.04 0.11 0.19 0.04 0.06 2 6 0.33 0.09 0.17 0.11 0.04 -0.11 -0.19 0.04 -0.06 3 6 -0.04 0.10 0.04 0.05 -0.09 -0.07 -0.10 0.14 -0.04 4 6 -0.04 -0.10 0.04 -0.05 -0.09 0.07 0.10 0.14 0.04 5 1 0.13 -0.06 0.07 -0.17 0.04 0.20 0.35 0.02 0.09 6 1 0.13 0.06 0.07 0.17 0.04 -0.20 -0.35 0.02 -0.09 7 1 -0.21 0.00 -0.15 0.07 -0.19 -0.12 -0.18 0.18 -0.07 8 1 -0.21 0.00 -0.15 -0.07 -0.19 0.12 0.18 0.18 0.07 9 6 0.01 0.00 0.00 -0.11 0.19 0.05 0.04 0.03 0.01 10 1 -0.02 -0.01 -0.10 -0.18 0.34 0.02 0.03 -0.01 -0.07 11 1 -0.10 0.03 0.13 -0.19 0.14 0.11 -0.01 0.08 0.09 12 6 0.01 0.00 0.00 0.11 0.19 -0.05 -0.04 0.03 -0.01 13 1 -0.10 -0.03 0.13 0.19 0.14 -0.11 0.01 0.08 -0.09 14 1 -0.02 0.01 -0.10 0.18 0.34 -0.02 -0.03 -0.01 0.07 15 6 -0.03 0.01 0.00 0.00 -0.05 -0.08 -0.11 -0.06 -0.02 16 6 -0.29 0.11 -0.23 0.02 0.02 -0.03 -0.02 -0.15 0.04 17 6 -0.29 -0.11 -0.23 -0.02 0.02 0.03 0.02 -0.15 -0.04 18 6 -0.03 -0.01 0.00 0.00 -0.05 0.08 0.11 -0.06 0.02 19 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.00 0.00 20 1 0.21 -0.04 0.10 0.05 0.07 -0.04 0.00 -0.20 0.08 21 1 0.21 0.04 0.10 -0.05 0.07 0.04 0.00 -0.20 -0.08 22 8 0.02 0.00 0.00 -0.01 -0.07 -0.18 -0.32 -0.01 -0.11 23 8 0.02 0.00 0.00 0.01 -0.07 0.18 0.32 -0.01 0.11 4 5 6 A A A Frequencies -- 155.0708 192.6524 230.1258 Red. masses -- 8.9875 13.6468 5.5493 Frc consts -- 0.1273 0.2984 0.1731 IR Inten -- 6.3329 0.2313 0.8703 Raman Activ -- 1.5745 0.1590 2.2020 Depolar (P) -- 0.4319 0.7497 0.7500 Depolar (U) -- 0.6032 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.02 -0.08 0.00 0.01 0.23 -0.13 0.19 2 6 0.18 0.00 0.02 -0.08 0.00 0.01 -0.23 -0.13 -0.19 3 6 0.12 0.00 -0.05 -0.07 0.00 0.03 -0.10 -0.10 -0.09 4 6 0.12 0.00 -0.05 -0.07 0.00 0.03 0.10 -0.10 0.09 5 1 0.20 -0.01 0.04 -0.08 0.00 0.00 0.25 -0.14 0.22 6 1 0.20 0.01 0.04 -0.08 0.00 0.00 -0.25 -0.14 -0.23 7 1 0.07 0.00 -0.08 -0.05 0.00 0.04 -0.16 -0.12 -0.15 8 1 0.07 0.00 -0.08 -0.05 0.00 0.04 0.16 -0.12 0.15 9 6 0.23 0.00 0.03 -0.12 0.00 0.00 0.08 -0.05 0.09 10 1 0.22 0.02 0.04 -0.12 0.02 0.01 0.09 -0.12 0.04 11 1 0.24 -0.01 0.02 -0.12 0.00 0.00 0.05 0.10 0.20 12 6 0.23 0.00 0.03 -0.12 0.00 0.00 -0.08 -0.05 -0.09 13 1 0.24 0.01 0.02 -0.12 0.00 0.00 -0.05 0.10 -0.20 14 1 0.22 -0.02 0.04 -0.12 -0.02 0.01 -0.09 -0.13 -0.04 15 6 -0.12 0.01 0.03 0.13 0.01 0.04 0.04 0.07 -0.06 16 6 0.05 0.00 0.19 -0.02 0.00 -0.10 -0.04 0.12 -0.06 17 6 0.05 0.00 0.19 -0.02 0.00 -0.10 0.04 0.12 0.06 18 6 -0.12 -0.01 0.03 0.13 -0.01 0.04 -0.04 0.07 0.06 19 8 -0.11 0.00 0.04 0.60 0.00 0.50 0.00 0.05 0.00 20 1 0.05 0.02 0.17 -0.09 0.00 -0.13 0.08 0.15 -0.02 21 1 0.05 -0.02 0.17 -0.09 0.00 -0.13 -0.08 0.15 0.02 22 8 -0.33 0.02 -0.20 -0.15 0.04 -0.23 0.10 0.05 -0.06 23 8 -0.33 -0.02 -0.19 -0.15 -0.04 -0.23 -0.10 0.05 0.06 7 8 9 A A A Frequencies -- 263.3600 265.2191 403.3027 Red. masses -- 1.9061 3.7392 3.4717 Frc consts -- 0.0779 0.1550 0.3327 IR Inten -- 0.0141 3.6786 5.7793 Raman Activ -- 0.7867 4.9264 12.2015 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 -0.04 0.00 0.00 0.07 0.00 -0.09 -0.10 0.02 -0.04 2 6 0.04 0.00 0.01 0.07 0.00 -0.09 -0.10 -0.02 -0.04 3 6 0.05 -0.04 0.04 0.21 0.00 0.08 0.08 0.00 0.13 4 6 -0.05 -0.04 -0.04 0.21 0.00 0.08 0.08 0.00 0.13 5 1 -0.10 0.01 0.01 0.10 -0.01 -0.11 -0.16 0.03 -0.08 6 1 0.10 0.01 -0.01 0.10 0.01 -0.11 -0.16 -0.03 -0.08 7 1 0.11 -0.04 0.08 0.39 0.00 0.21 0.21 -0.01 0.22 8 1 -0.11 -0.04 -0.09 0.39 0.00 0.21 0.21 0.01 0.22 9 6 0.16 0.03 0.05 -0.14 0.00 -0.16 0.15 -0.01 0.05 10 1 0.30 -0.13 0.30 -0.16 -0.01 -0.27 0.20 0.00 0.25 11 1 0.41 0.23 -0.11 -0.24 0.02 -0.05 0.32 -0.01 -0.13 12 6 -0.16 0.03 -0.05 -0.14 0.00 -0.16 0.15 0.01 0.05 13 1 -0.41 0.23 0.11 -0.24 -0.02 -0.05 0.32 0.01 -0.13 14 1 -0.30 -0.13 -0.29 -0.17 0.01 -0.28 0.20 0.00 0.25 15 6 0.00 0.00 0.01 -0.03 0.00 0.05 -0.03 0.00 -0.06 16 6 0.02 0.00 0.02 -0.03 0.00 0.02 -0.09 -0.01 -0.15 17 6 -0.02 0.00 -0.02 -0.03 0.00 0.02 -0.09 0.01 -0.15 18 6 0.00 0.00 -0.01 -0.03 0.00 0.05 -0.03 0.00 -0.06 19 8 0.00 -0.01 0.00 -0.01 0.00 0.05 0.05 0.00 -0.04 20 1 0.00 0.00 0.01 -0.05 0.00 0.00 -0.10 0.00 -0.17 21 1 0.00 0.00 -0.01 -0.05 0.00 0.00 -0.10 0.00 -0.17 22 8 -0.03 0.00 -0.05 -0.05 0.02 0.07 -0.06 0.04 0.07 23 8 0.03 0.00 0.05 -0.05 -0.02 0.07 -0.06 -0.04 0.07 10 11 12 A A A Frequencies -- 436.1750 483.8275 588.0719 Red. masses -- 8.3145 6.0037 4.1020 Frc consts -- 0.9320 0.8280 0.8358 IR Inten -- 11.0846 0.3519 0.2497 Raman Activ -- 1.5557 10.4191 5.7883 Depolar (P) -- 0.7478 0.7500 0.7500 Depolar (U) -- 0.8557 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.06 -0.05 0.00 0.02 -0.02 0.03 0.15 2 6 0.07 0.00 0.06 0.05 0.00 -0.02 0.02 0.03 -0.15 3 6 -0.07 -0.01 -0.10 -0.02 0.02 -0.08 0.20 0.14 0.00 4 6 -0.07 0.01 -0.10 0.02 0.02 0.08 -0.20 0.14 0.00 5 1 0.15 -0.02 0.12 0.03 -0.01 -0.03 0.03 0.05 -0.07 6 1 0.15 0.02 0.12 -0.03 -0.01 0.03 -0.03 0.05 0.07 7 1 -0.20 0.01 -0.18 -0.05 -0.03 -0.13 0.47 0.06 0.14 8 1 -0.20 -0.01 -0.18 0.05 -0.03 0.13 -0.47 0.06 -0.14 9 6 -0.07 0.01 0.02 -0.03 -0.11 0.04 -0.03 -0.15 0.16 10 1 -0.11 0.00 -0.11 -0.06 -0.06 0.03 -0.08 -0.09 0.11 11 1 -0.17 -0.01 0.12 -0.06 -0.12 0.06 -0.09 -0.09 0.25 12 6 -0.07 -0.01 0.02 0.03 -0.11 -0.04 0.03 -0.15 -0.16 13 1 -0.17 0.01 0.12 0.06 -0.12 -0.06 0.09 -0.09 -0.25 14 1 -0.11 0.00 -0.11 0.06 -0.06 -0.03 0.08 -0.09 -0.11 15 6 0.07 0.01 -0.08 0.13 0.07 0.14 -0.02 -0.02 -0.01 16 6 0.18 -0.03 -0.07 0.24 -0.04 0.27 -0.02 0.03 -0.02 17 6 0.18 0.03 -0.07 -0.24 -0.04 -0.27 0.02 0.03 0.02 18 6 0.07 -0.01 -0.08 -0.13 0.07 -0.14 0.02 -0.02 0.01 19 8 0.19 0.00 -0.22 0.00 0.06 0.00 0.00 -0.03 0.00 20 1 0.23 0.01 -0.07 0.21 -0.19 0.38 0.04 0.06 -0.02 21 1 0.23 -0.01 -0.07 -0.21 -0.19 -0.38 -0.04 0.06 0.02 22 8 -0.22 0.20 0.24 0.03 0.04 -0.14 -0.02 -0.02 0.03 23 8 -0.22 -0.20 0.24 -0.03 0.04 0.14 0.02 -0.02 -0.03 13 14 15 A A A Frequencies -- 619.4165 635.2749 648.8605 Red. masses -- 3.0798 5.8161 4.5370 Frc consts -- 0.6962 1.3829 1.1254 IR Inten -- 0.5133 0.0776 11.1465 Raman Activ -- 3.9458 16.4160 1.2352 Depolar (P) -- 0.7500 0.2756 0.7500 Depolar (U) -- 0.8571 0.4322 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 0.02 0.03 0.30 0.02 0.08 -0.04 0.00 2 6 -0.12 -0.04 -0.02 0.03 -0.30 0.02 -0.08 -0.04 0.00 3 6 0.09 -0.04 0.18 0.15 -0.03 -0.18 0.03 -0.06 0.12 4 6 -0.09 -0.04 -0.18 0.15 0.03 -0.18 -0.03 -0.06 -0.12 5 1 0.02 -0.03 0.05 0.10 0.28 0.14 -0.02 -0.03 0.03 6 1 -0.02 -0.03 -0.05 0.10 -0.28 0.14 0.02 -0.03 -0.03 7 1 0.28 0.06 0.39 0.08 0.20 -0.06 0.13 0.01 0.25 8 1 -0.28 0.06 -0.39 0.08 -0.20 -0.06 -0.13 0.01 -0.25 9 6 0.00 0.07 -0.04 -0.07 0.06 0.20 0.01 0.05 -0.03 10 1 -0.07 0.10 -0.22 -0.11 -0.02 -0.05 -0.04 0.07 -0.16 11 1 -0.18 0.04 0.12 -0.16 -0.12 0.22 -0.12 0.02 0.08 12 6 0.00 0.07 0.04 -0.07 -0.06 0.20 -0.01 0.05 0.03 13 1 0.18 0.04 -0.12 -0.16 0.12 0.22 0.12 0.02 -0.08 14 1 0.07 0.10 0.22 -0.11 0.02 -0.05 0.04 0.07 0.16 15 6 -0.01 0.05 0.06 -0.06 -0.05 -0.05 0.15 -0.09 -0.05 16 6 -0.05 -0.07 0.05 -0.06 -0.02 -0.05 0.20 0.12 -0.01 17 6 0.05 -0.07 -0.05 -0.06 0.02 -0.05 -0.20 0.12 0.01 18 6 0.01 0.05 -0.06 -0.06 0.05 -0.05 -0.15 -0.09 0.05 19 8 0.00 0.06 0.00 0.03 0.00 0.03 0.00 -0.10 0.00 20 1 -0.11 -0.19 0.13 -0.12 0.00 -0.10 0.36 0.28 -0.08 21 1 0.11 -0.19 -0.13 -0.12 0.00 -0.10 -0.36 0.28 0.08 22 8 0.06 -0.01 -0.07 0.01 -0.07 0.01 -0.12 0.05 0.09 23 8 -0.06 -0.01 0.07 0.01 0.07 0.01 0.12 0.05 -0.09 16 17 18 A A A Frequencies -- 685.7716 791.5181 810.4032 Red. masses -- 10.5922 8.3410 3.4232 Frc consts -- 2.9349 3.0788 1.3246 IR Inten -- 1.7423 20.7621 3.5162 Raman Activ -- 10.3101 0.4402 5.9777 Depolar (P) -- 0.1273 0.7500 0.3475 Depolar (U) -- 0.2259 0.8571 0.5158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.01 0.04 0.00 0.00 -0.01 0.06 -0.02 2 6 -0.02 -0.11 -0.01 -0.04 0.00 0.00 -0.01 -0.06 -0.02 3 6 0.05 0.00 -0.03 -0.04 -0.03 0.01 0.05 0.02 0.03 4 6 0.05 0.00 -0.03 0.04 -0.03 -0.01 0.05 -0.02 0.03 5 1 -0.13 0.13 -0.05 -0.11 0.03 -0.06 -0.37 0.14 -0.25 6 1 -0.13 -0.13 -0.05 0.11 0.03 0.06 -0.37 -0.14 -0.25 7 1 -0.03 0.06 -0.04 -0.07 -0.01 0.01 -0.30 0.00 -0.25 8 1 -0.03 -0.06 -0.04 0.07 -0.01 -0.01 -0.30 0.00 -0.25 9 6 -0.02 0.02 0.05 0.01 0.00 -0.01 -0.03 -0.01 0.00 10 1 0.00 -0.06 0.04 -0.01 0.01 -0.09 0.02 -0.09 0.07 11 1 0.01 -0.01 0.01 -0.07 -0.01 0.05 0.04 0.05 -0.04 12 6 -0.02 -0.02 0.05 -0.01 0.00 0.01 -0.03 0.01 0.00 13 1 0.01 0.01 0.01 0.07 -0.01 -0.05 0.04 -0.05 -0.04 14 1 0.00 0.06 0.04 0.01 0.01 0.09 0.02 0.09 0.07 15 6 0.03 0.36 0.06 -0.13 -0.04 0.28 0.20 -0.05 0.19 16 6 0.00 0.05 -0.05 -0.12 0.35 0.15 -0.04 0.03 -0.02 17 6 0.00 -0.05 -0.05 0.12 0.35 -0.15 -0.04 -0.03 -0.02 18 6 0.03 -0.36 0.06 0.13 -0.04 -0.28 0.20 0.05 0.19 19 8 -0.21 0.00 0.13 0.00 -0.03 0.00 -0.04 0.00 -0.13 20 1 -0.20 -0.21 0.08 -0.03 0.30 0.24 -0.06 0.03 -0.03 21 1 -0.20 0.21 0.08 0.03 0.30 -0.24 -0.06 -0.03 -0.03 22 8 0.10 0.39 -0.09 -0.08 -0.21 0.01 -0.06 -0.02 -0.04 23 8 0.10 -0.39 -0.09 0.08 -0.21 -0.01 -0.06 0.02 -0.04 19 20 21 A A A Frequencies -- 819.3787 847.7817 861.3258 Red. masses -- 1.4502 6.5408 3.5398 Frc consts -- 0.5737 2.7698 1.5473 IR Inten -- 131.1771 1.6509 12.2315 Raman Activ -- 7.8663 10.2450 16.5650 Depolar (P) -- 0.2207 0.7500 0.0223 Depolar (U) -- 0.3617 0.8571 0.0436 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.01 -0.02 -0.04 -0.01 -0.03 0.14 0.10 2 6 0.01 0.04 -0.01 0.02 -0.04 0.01 -0.03 -0.14 0.10 3 6 -0.04 -0.02 -0.05 0.04 0.04 -0.02 -0.07 -0.01 0.04 4 6 -0.04 0.02 -0.05 -0.04 0.04 0.02 -0.07 0.01 0.04 5 1 0.37 -0.12 0.21 0.16 -0.07 0.04 0.07 0.11 0.40 6 1 0.37 0.12 0.21 -0.16 -0.07 -0.04 0.07 -0.11 0.40 7 1 0.31 0.04 0.25 -0.05 0.01 -0.11 0.05 0.11 0.21 8 1 0.31 -0.04 0.25 0.05 0.01 0.11 0.05 -0.11 0.21 9 6 -0.02 0.00 0.04 -0.04 0.01 0.00 0.05 0.21 -0.17 10 1 0.02 -0.05 0.10 0.00 0.04 0.16 0.09 0.21 -0.09 11 1 0.04 0.01 -0.02 0.04 0.01 -0.08 0.06 0.17 -0.19 12 6 -0.02 0.00 0.04 0.04 0.01 0.00 0.05 -0.21 -0.17 13 1 0.04 -0.01 -0.02 -0.04 0.01 0.08 0.06 -0.17 -0.20 14 1 0.02 0.05 0.10 0.00 0.04 -0.16 0.09 -0.21 -0.09 15 6 0.07 -0.01 0.06 0.33 -0.03 0.26 0.03 0.00 0.02 16 6 -0.02 -0.02 -0.03 -0.14 -0.02 -0.17 -0.02 0.01 0.00 17 6 -0.02 0.02 -0.03 0.14 -0.02 0.17 -0.02 -0.01 0.00 18 6 0.07 0.01 0.06 -0.33 -0.03 -0.26 0.03 0.00 0.02 19 8 -0.03 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 -0.02 20 1 -0.29 0.01 -0.16 -0.33 -0.03 -0.25 0.10 -0.03 0.09 21 1 -0.29 -0.01 -0.16 0.33 -0.03 0.25 0.10 0.03 0.09 22 8 -0.01 0.00 -0.02 -0.07 0.04 -0.07 -0.01 0.00 -0.01 23 8 -0.01 0.00 -0.02 0.07 0.04 0.07 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 897.3329 926.2285 937.8682 Red. masses -- 1.1941 7.1365 1.7696 Frc consts -- 0.5665 3.6072 0.9171 IR Inten -- 4.4266 1.1630 0.9755 Raman Activ -- 10.1715 4.0376 16.0190 Depolar (P) -- 0.4457 0.5382 0.7500 Depolar (U) -- 0.6166 0.6998 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.01 0.01 0.03 -0.03 -0.11 -0.05 2 6 -0.01 0.02 0.00 0.01 -0.01 0.03 0.03 -0.11 0.05 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.08 0.05 0.02 4 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.08 0.05 -0.02 5 1 -0.04 -0.02 0.00 0.09 -0.01 0.07 0.50 -0.21 0.20 6 1 -0.04 0.02 0.00 0.08 0.01 0.07 -0.50 -0.21 -0.20 7 1 -0.05 -0.06 -0.05 -0.19 -0.03 -0.13 -0.16 0.06 -0.14 8 1 -0.05 0.06 -0.05 -0.19 0.03 -0.13 0.16 0.06 0.14 9 6 0.07 0.02 0.00 -0.03 0.01 -0.02 -0.04 0.04 0.01 10 1 -0.15 0.34 -0.28 0.07 -0.11 0.11 -0.01 0.09 0.17 11 1 -0.27 -0.26 0.21 0.11 0.14 -0.10 0.06 0.09 -0.07 12 6 0.07 -0.02 0.00 -0.03 -0.01 -0.02 0.04 0.04 -0.01 13 1 -0.27 0.26 0.21 0.11 -0.14 -0.10 -0.06 0.09 0.07 14 1 -0.15 -0.34 -0.28 0.07 0.11 0.11 0.01 0.09 -0.17 15 6 0.01 0.00 0.01 -0.01 -0.06 0.06 -0.05 0.01 0.00 16 6 0.01 -0.02 -0.02 0.27 -0.03 -0.28 0.05 0.02 0.01 17 6 0.01 0.02 -0.02 0.27 0.03 -0.28 -0.05 0.02 -0.01 18 6 0.01 0.00 0.01 -0.01 0.06 0.06 0.05 0.01 0.00 19 8 -0.02 0.00 0.00 -0.28 0.00 0.27 0.00 0.01 0.00 20 1 -0.24 0.02 -0.16 0.15 -0.14 -0.27 -0.09 0.09 -0.10 21 1 -0.24 -0.02 -0.16 0.15 0.14 -0.27 0.09 0.09 0.10 22 8 0.00 0.00 0.00 -0.05 -0.09 0.03 0.01 -0.01 0.00 23 8 0.00 0.00 0.00 -0.05 0.09 0.03 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 952.8318 973.8839 1009.9164 Red. masses -- 2.3859 1.2461 7.6749 Frc consts -- 1.2763 0.6963 4.6120 IR Inten -- 3.4025 21.5683 101.6464 Raman Activ -- 1.4838 23.2875 0.1508 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 -0.07 -0.09 0.02 0.01 0.04 0.00 0.03 0.02 2 6 0.00 -0.07 0.09 0.02 -0.01 0.04 0.00 0.03 -0.02 3 6 -0.10 0.01 0.04 0.03 -0.02 0.04 -0.01 -0.01 -0.01 4 6 0.10 0.01 -0.04 0.03 0.02 0.04 0.01 -0.01 0.01 5 1 -0.22 -0.02 -0.33 0.09 0.00 0.07 -0.05 0.04 -0.01 6 1 0.22 -0.02 0.33 0.09 0.00 0.07 0.05 0.04 0.01 7 1 -0.12 0.20 0.16 -0.27 -0.07 -0.21 0.09 -0.03 0.05 8 1 0.12 0.20 -0.16 -0.27 0.07 -0.21 -0.09 -0.03 -0.05 9 6 -0.03 0.02 0.19 -0.02 0.00 -0.04 0.01 -0.01 -0.01 10 1 -0.11 0.21 0.18 0.07 -0.14 0.05 0.01 -0.02 -0.03 11 1 -0.08 0.12 0.28 0.09 0.16 -0.06 -0.01 -0.03 0.00 12 6 0.03 0.02 -0.19 -0.02 0.00 -0.04 -0.01 -0.01 0.01 13 1 0.08 0.12 -0.28 0.09 -0.16 -0.06 0.01 -0.03 0.00 14 1 0.11 0.21 -0.18 0.07 0.14 0.05 -0.01 -0.02 0.03 15 6 0.00 0.00 0.00 -0.03 0.01 -0.03 0.00 -0.12 0.04 16 6 0.01 -0.01 -0.01 0.00 -0.02 0.03 0.14 -0.04 -0.14 17 6 -0.01 -0.01 0.01 0.00 0.02 0.03 -0.14 -0.04 0.14 18 6 0.00 0.00 0.00 -0.03 -0.01 -0.03 0.00 -0.12 -0.04 19 8 0.00 0.01 0.00 0.02 0.00 -0.01 0.00 0.55 0.00 20 1 -0.07 0.02 -0.06 -0.46 0.09 -0.26 0.27 0.25 -0.33 21 1 0.07 0.02 0.06 -0.46 -0.09 -0.26 -0.27 0.25 0.33 22 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.17 -0.02 23 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.17 0.02 28 29 30 A A A Frequencies -- 1066.1031 1067.3592 1097.1596 Red. masses -- 2.6864 1.7611 2.2152 Frc consts -- 1.7989 1.1821 1.5711 IR Inten -- 7.2071 4.7163 22.3375 Raman Activ -- 10.1448 14.9275 2.8572 Depolar (P) -- 0.2235 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 -0.14 0.01 0.00 -0.07 -0.02 -0.01 0.11 -0.02 2 6 -0.01 0.14 0.01 0.00 -0.07 0.02 0.01 0.11 0.02 3 6 0.08 0.12 -0.08 0.02 0.04 -0.04 0.02 -0.05 0.15 4 6 0.08 -0.12 -0.08 -0.02 0.04 0.04 -0.02 -0.05 -0.15 5 1 -0.43 -0.10 0.13 -0.03 -0.05 -0.13 0.18 0.06 0.19 6 1 -0.43 0.10 0.13 0.03 -0.05 0.13 -0.18 0.06 -0.19 7 1 0.11 0.13 -0.07 0.07 0.07 0.03 -0.46 -0.12 -0.26 8 1 0.11 -0.13 -0.07 -0.07 0.07 -0.03 0.46 -0.12 0.26 9 6 -0.04 0.16 0.05 -0.04 0.02 -0.03 -0.02 -0.04 0.08 10 1 0.00 0.20 0.22 0.01 0.05 0.17 -0.03 -0.05 0.03 11 1 0.03 0.25 0.02 0.09 0.07 -0.14 0.00 -0.07 0.06 12 6 -0.04 -0.16 0.05 0.04 0.03 0.03 0.02 -0.04 -0.08 13 1 0.03 -0.25 0.02 -0.09 0.07 0.14 0.00 -0.07 -0.05 14 1 0.00 -0.20 0.22 -0.01 0.05 -0.17 0.03 -0.05 -0.03 15 6 -0.01 0.00 -0.02 0.06 -0.05 -0.07 0.04 -0.03 -0.03 16 6 0.02 0.01 0.01 -0.09 0.03 0.03 -0.05 0.01 0.01 17 6 0.02 -0.01 0.01 0.09 0.03 -0.03 0.05 0.01 -0.01 18 6 -0.01 0.00 -0.02 -0.06 -0.05 0.07 -0.04 -0.03 0.03 19 8 0.00 0.00 0.01 0.00 0.06 0.00 0.00 0.04 0.00 20 1 -0.09 0.09 -0.10 0.41 -0.18 0.41 0.14 -0.10 0.18 21 1 -0.09 -0.09 -0.10 -0.41 -0.18 -0.41 -0.14 -0.10 -0.18 22 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1116.5087 1149.1014 1161.0263 Red. masses -- 1.4135 1.5521 2.1289 Frc consts -- 1.0382 1.2075 1.6908 IR Inten -- 2.4895 0.1780 27.6165 Raman Activ -- 2.0284 0.2565 0.7500 Depolar (P) -- 0.6954 0.7500 0.7497 Depolar (U) -- 0.8203 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.07 -0.01 0.06 0.00 0.02 0.02 0.02 2 6 -0.04 0.03 -0.07 0.01 0.06 0.01 -0.02 0.02 -0.02 3 6 0.05 -0.01 0.04 -0.09 -0.04 0.00 -0.03 -0.02 0.03 4 6 0.05 0.01 0.04 0.09 -0.04 0.00 0.03 -0.02 -0.03 5 1 0.39 -0.11 0.15 0.28 0.00 0.20 0.00 0.02 0.04 6 1 0.39 0.11 0.15 -0.28 0.00 -0.20 0.01 0.02 -0.04 7 1 -0.23 -0.14 -0.27 0.30 0.03 0.34 0.02 0.03 0.11 8 1 -0.23 0.14 -0.27 -0.30 0.03 -0.34 -0.02 0.03 -0.11 9 6 -0.02 0.06 0.03 -0.08 -0.02 0.02 -0.09 -0.01 0.00 10 1 -0.03 0.15 0.11 0.00 -0.07 0.21 0.02 -0.09 0.23 11 1 0.01 -0.01 -0.03 0.12 0.01 -0.16 0.13 0.05 -0.18 12 6 -0.02 -0.06 0.03 0.08 -0.02 -0.02 0.09 -0.01 0.00 13 1 0.01 0.01 -0.03 -0.12 0.01 0.16 -0.13 0.05 0.18 14 1 -0.03 -0.15 0.11 0.00 -0.07 -0.21 -0.02 -0.09 -0.23 15 6 0.00 0.01 0.02 0.02 -0.02 -0.03 -0.08 0.08 0.10 16 6 -0.03 -0.02 -0.01 -0.01 0.02 0.04 0.03 -0.04 -0.10 17 6 -0.02 0.02 -0.01 0.01 0.02 -0.04 -0.03 -0.04 0.10 18 6 0.00 -0.01 0.02 -0.02 -0.02 0.03 0.08 0.08 -0.10 19 8 0.02 0.00 -0.02 0.00 0.02 0.00 0.00 -0.07 0.00 20 1 0.14 -0.22 0.21 -0.23 0.00 -0.03 0.57 0.07 0.03 21 1 0.14 0.22 0.21 0.23 0.00 0.03 -0.57 0.07 -0.03 22 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 23 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 34 35 36 A A A Frequencies -- 1166.1416 1182.1460 1189.1008 Red. masses -- 1.5243 1.5744 1.6793 Frc consts -- 1.2213 1.2963 1.3990 IR Inten -- 27.6606 15.3821 2.5716 Raman Activ -- 29.1451 1.6033 8.9102 Depolar (P) -- 0.2226 0.7500 0.4791 Depolar (U) -- 0.3642 0.8571 0.6479 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.05 -0.07 0.01 -0.07 -0.07 0.00 0.02 2 6 0.02 -0.01 -0.05 0.07 0.01 0.07 -0.07 0.00 0.02 3 6 -0.02 -0.04 0.03 -0.03 -0.02 -0.05 0.06 0.10 -0.01 4 6 -0.02 0.04 0.03 0.03 -0.02 0.05 0.06 -0.10 -0.01 5 1 0.16 0.01 -0.14 0.34 -0.07 0.20 0.14 -0.07 0.38 6 1 0.16 -0.01 -0.14 -0.34 -0.07 -0.20 0.13 0.07 0.38 7 1 -0.01 -0.14 -0.03 0.20 0.02 0.14 -0.19 0.33 -0.04 8 1 -0.01 0.14 -0.03 -0.20 0.02 -0.14 -0.19 -0.33 -0.04 9 6 -0.01 0.05 0.03 0.10 0.00 0.03 0.01 -0.09 -0.03 10 1 -0.01 0.10 0.08 -0.04 0.11 -0.24 -0.01 -0.04 -0.04 11 1 0.02 0.02 -0.02 -0.16 -0.09 0.23 0.01 -0.24 -0.09 12 6 -0.01 -0.05 0.03 -0.10 0.00 -0.03 0.01 0.09 -0.03 13 1 0.02 -0.02 -0.02 0.16 -0.09 -0.23 0.01 0.24 -0.09 14 1 -0.01 -0.10 0.08 0.04 0.11 0.24 -0.01 0.04 -0.04 15 6 0.04 -0.02 -0.04 0.00 0.01 0.02 0.02 -0.01 -0.01 16 6 -0.02 0.08 0.03 -0.03 0.00 -0.04 -0.02 0.03 0.01 17 6 -0.02 -0.08 0.03 0.03 0.00 0.04 -0.02 -0.03 0.01 18 6 0.04 0.02 -0.04 0.00 0.01 -0.02 0.02 0.01 -0.01 19 8 -0.04 0.00 0.04 0.00 -0.01 0.00 -0.02 0.00 0.02 20 1 0.20 0.54 -0.24 0.28 -0.04 0.12 0.14 0.24 -0.09 21 1 0.20 -0.54 -0.24 -0.28 -0.04 -0.12 0.14 -0.24 -0.09 22 8 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 23 8 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1294.3457 1303.3039 1317.4769 Red. masses -- 1.2204 2.0974 1.5853 Frc consts -- 1.2046 2.0990 1.6213 IR Inten -- 1.1526 221.5112 114.5548 Raman Activ -- 9.8164 61.2732 10.8196 Depolar (P) -- 0.7500 0.2228 0.2192 Depolar (U) -- 0.8571 0.3644 0.3595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.05 -0.02 -0.02 0.03 0.02 0.00 0.01 2 6 0.05 -0.04 -0.05 -0.02 0.02 0.03 0.02 0.00 0.01 3 6 -0.03 0.04 0.02 0.03 -0.05 -0.02 0.00 0.02 0.00 4 6 0.03 0.04 -0.02 0.03 0.05 -0.02 0.00 -0.02 0.00 5 1 -0.29 -0.06 0.47 -0.19 -0.03 0.31 0.16 0.03 -0.34 6 1 0.29 -0.06 -0.47 -0.19 0.03 0.31 0.16 -0.03 -0.34 7 1 -0.17 0.35 0.14 0.17 -0.41 -0.17 -0.15 0.34 0.13 8 1 0.17 0.35 -0.14 0.17 0.41 -0.17 -0.15 -0.34 0.13 9 6 0.01 -0.01 -0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 10 1 0.01 -0.03 -0.03 0.04 -0.19 -0.14 -0.05 0.25 0.17 11 1 -0.01 -0.09 -0.02 -0.02 0.06 0.05 0.04 0.04 -0.04 12 6 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.01 -0.01 13 1 0.01 -0.09 0.02 -0.02 -0.06 0.05 0.04 -0.04 -0.04 14 1 -0.01 -0.03 0.03 0.04 0.19 -0.14 -0.05 -0.25 0.17 15 6 0.01 0.00 0.00 0.12 -0.06 -0.10 0.08 -0.05 -0.09 16 6 0.00 0.00 0.00 -0.07 -0.05 0.02 -0.02 -0.03 0.03 17 6 0.00 0.00 0.00 -0.07 0.05 0.02 -0.02 0.03 0.03 18 6 -0.01 0.00 0.00 0.12 0.06 -0.10 0.08 0.05 -0.09 19 8 0.00 0.01 0.00 -0.08 0.00 0.07 -0.05 0.00 0.05 20 1 -0.01 -0.02 0.02 0.04 -0.10 0.11 -0.15 -0.21 0.11 21 1 0.01 -0.02 -0.02 0.04 0.10 0.11 -0.15 0.21 0.11 22 8 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.01 0.01 23 8 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 -0.01 0.01 40 41 42 A A A Frequencies -- 1380.0646 1407.6630 1419.9755 Red. masses -- 1.1121 1.8135 1.0864 Frc consts -- 1.2480 2.1172 1.2907 IR Inten -- 4.9932 21.8848 1.5980 Raman Activ -- 8.5980 31.5947 3.9255 Depolar (P) -- 0.5575 0.2893 0.7500 Depolar (U) -- 0.7159 0.4487 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.02 0.05 0.00 -0.09 0.03 0.00 0.02 2 6 -0.04 0.01 -0.02 0.05 0.00 -0.09 -0.03 0.00 -0.02 3 6 0.00 0.01 0.01 -0.05 0.07 0.06 0.00 0.00 0.01 4 6 0.00 -0.01 0.01 -0.05 -0.07 0.06 0.00 0.00 -0.01 5 1 0.13 -0.03 -0.08 -0.04 0.00 0.05 -0.01 0.01 -0.01 6 1 0.13 0.03 -0.08 -0.04 0.00 0.05 0.01 0.01 0.01 7 1 -0.08 0.17 0.06 -0.07 0.11 0.07 0.02 -0.04 0.00 8 1 -0.08 -0.17 0.06 -0.07 -0.11 0.07 -0.02 -0.04 0.00 9 6 0.04 0.01 0.01 -0.01 0.09 0.06 0.05 -0.01 0.00 10 1 0.07 -0.23 -0.22 0.09 -0.43 -0.29 -0.09 0.48 0.19 11 1 -0.13 0.42 0.35 0.04 -0.29 -0.16 0.06 -0.42 -0.20 12 6 0.04 -0.01 0.01 -0.01 -0.09 0.06 -0.05 -0.01 0.00 13 1 -0.13 -0.42 0.35 0.04 0.29 -0.16 -0.06 -0.42 0.20 14 1 0.07 0.23 -0.22 0.09 0.43 -0.29 0.09 0.48 -0.19 15 6 0.01 0.00 0.00 0.02 -0.02 -0.04 0.00 0.00 0.00 16 6 -0.01 -0.01 -0.01 0.02 0.03 0.02 0.00 0.00 0.01 17 6 -0.01 0.01 -0.01 0.02 -0.03 0.02 0.00 0.00 -0.01 18 6 0.01 0.00 0.00 0.02 0.02 -0.04 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 20 1 0.08 0.04 -0.01 -0.17 -0.12 0.06 0.01 0.04 -0.02 21 1 0.08 -0.04 -0.01 -0.17 0.12 0.06 -0.01 0.04 0.02 22 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1465.3399 1515.0554 1529.0294 Red. masses -- 1.5289 1.3793 1.4034 Frc consts -- 1.9342 1.8654 1.9331 IR Inten -- 4.8876 7.4907 1.1150 Raman Activ -- 1.6442 0.3272 0.3155 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.02 0.00 -0.06 0.02 0.09 2 6 0.01 0.00 0.00 0.00 0.02 0.00 0.06 0.02 -0.09 3 6 0.00 0.00 0.00 -0.02 0.01 0.02 0.01 -0.06 0.00 4 6 0.00 0.00 0.00 0.02 0.01 -0.02 -0.01 -0.06 0.00 5 1 0.01 0.00 0.02 -0.05 0.02 0.11 0.27 0.03 -0.38 6 1 -0.01 0.00 -0.02 0.05 0.02 -0.11 -0.27 0.03 0.38 7 1 -0.02 0.03 0.00 0.02 -0.08 -0.02 -0.23 0.42 0.16 8 1 0.02 0.03 0.00 -0.02 -0.08 0.02 0.23 0.42 -0.16 9 6 0.00 0.00 0.00 0.01 -0.09 -0.08 0.02 0.00 -0.04 10 1 0.01 -0.05 -0.02 -0.07 0.36 0.23 0.01 0.06 0.02 11 1 -0.01 0.02 0.02 -0.06 0.46 0.24 -0.03 0.04 0.03 12 6 0.00 0.00 0.00 -0.01 -0.09 0.08 -0.02 0.00 0.04 13 1 0.01 0.02 -0.02 0.06 0.46 -0.24 0.03 0.04 -0.03 14 1 -0.01 -0.05 0.02 0.07 0.36 -0.23 -0.01 0.06 -0.02 15 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.23 0.58 -0.28 0.00 0.01 -0.01 -0.01 0.00 0.00 21 1 -0.23 0.58 0.28 0.00 0.01 0.01 0.01 0.00 0.00 22 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1545.5070 1600.9249 1655.5089 Red. masses -- 2.3412 1.7030 3.6753 Frc consts -- 3.2947 2.5717 5.9348 IR Inten -- 31.2750 4.0463 7.2552 Raman Activ -- 92.8111 5.2859 5.9790 Depolar (P) -- 0.2791 0.4923 0.7426 Depolar (U) -- 0.4364 0.6597 0.8523 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.06 -0.08 0.00 0.11 0.05 0.09 -0.05 2 6 0.00 -0.06 -0.06 -0.08 0.00 0.11 0.05 -0.09 -0.05 3 6 -0.03 0.08 0.02 0.02 0.09 -0.03 -0.08 0.22 0.05 4 6 -0.03 -0.08 0.02 0.02 -0.09 -0.03 -0.08 -0.22 0.05 5 1 0.02 0.03 0.22 0.31 0.00 -0.42 0.07 0.09 0.00 6 1 0.02 -0.03 0.22 0.31 0.00 -0.42 0.07 -0.09 0.00 7 1 0.11 -0.19 -0.06 0.20 -0.26 -0.17 0.19 -0.28 -0.12 8 1 0.11 0.19 -0.06 0.20 0.26 -0.17 0.19 0.28 -0.12 9 6 0.01 -0.07 0.00 0.01 0.04 -0.01 -0.01 -0.05 0.02 10 1 -0.07 0.21 0.10 0.06 -0.15 -0.10 -0.15 0.22 -0.10 11 1 -0.02 0.31 0.19 -0.01 -0.13 -0.07 0.17 0.23 -0.05 12 6 0.01 0.07 0.00 0.01 -0.04 -0.01 -0.01 0.05 0.02 13 1 -0.02 -0.31 0.19 -0.01 0.13 -0.07 0.17 -0.23 -0.05 14 1 -0.07 -0.21 0.10 0.06 0.15 -0.10 -0.15 -0.22 -0.10 15 6 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.02 16 6 0.05 0.19 0.00 0.01 0.05 0.00 -0.01 -0.21 0.02 17 6 0.05 -0.19 0.00 0.01 -0.05 0.00 -0.01 0.21 0.02 18 6 0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.02 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.30 -0.16 0.17 -0.05 -0.02 0.04 0.13 0.10 -0.21 21 1 -0.30 0.16 0.17 -0.05 0.02 0.04 0.13 -0.10 -0.21 22 8 -0.01 -0.02 0.02 0.00 -0.01 0.00 0.01 0.02 -0.01 23 8 -0.01 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 49 50 51 A A A Frequencies -- 1669.4595 1702.8948 1725.2649 Red. masses -- 1.1683 1.1367 2.6365 Frc consts -- 1.9185 1.9421 4.6237 IR Inten -- 17.4980 6.2613 14.1894 Raman Activ -- 14.0459 19.3680 12.3462 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 0.02 0.01 -0.02 0.01 0.02 -0.02 -0.11 -0.07 0.12 2 6 -0.02 0.01 0.02 0.01 -0.02 -0.02 0.11 -0.07 -0.12 3 6 0.03 -0.03 -0.03 -0.01 0.03 0.01 -0.13 0.10 0.12 4 6 -0.03 -0.03 0.03 -0.01 -0.03 0.01 0.13 0.10 -0.12 5 1 -0.03 0.02 0.04 0.00 0.02 0.01 0.12 -0.09 -0.20 6 1 0.03 0.02 -0.04 0.00 -0.02 0.01 -0.12 -0.09 0.20 7 1 -0.03 0.13 0.02 0.03 -0.04 -0.01 0.10 -0.42 -0.05 8 1 0.03 0.13 -0.02 0.03 0.04 -0.01 -0.10 -0.42 0.05 9 6 -0.01 -0.04 0.04 0.01 0.02 -0.05 0.01 0.00 0.00 10 1 -0.22 0.19 -0.40 0.21 -0.16 0.44 -0.09 0.03 -0.32 11 1 0.35 0.23 -0.23 -0.35 -0.19 0.25 0.18 0.09 -0.15 12 6 0.01 -0.04 -0.04 0.01 -0.02 -0.05 -0.01 0.00 0.00 13 1 -0.35 0.23 0.23 -0.35 0.19 0.25 -0.18 0.09 0.15 14 1 0.22 0.19 0.40 0.21 0.16 0.44 0.09 0.03 0.32 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 0.01 -0.03 0.02 0.01 0.01 21 1 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.02 0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1980.6635 2064.4940 3206.8135 Red. masses -- 12.7057 12.3337 1.0742 Frc consts -- 29.3677 30.9720 6.5086 IR Inten -- 637.9240 229.8611 9.0426 Raman Activ -- 34.3174 96.4237 54.1696 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 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 5 1 0.04 0.00 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 6 1 -0.04 0.00 0.00 0.02 -0.01 0.01 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.04 10 1 0.01 0.03 0.04 -0.01 0.04 0.02 0.10 0.03 -0.01 11 1 -0.02 -0.01 0.03 0.00 0.01 0.01 -0.48 0.21 -0.47 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.04 13 1 0.02 -0.01 -0.03 0.00 -0.01 0.01 0.48 0.21 0.46 14 1 -0.01 0.03 -0.04 -0.01 -0.04 0.02 -0.10 0.03 0.01 15 6 0.22 0.51 -0.16 0.19 0.54 -0.14 0.00 0.00 0.00 16 6 -0.02 -0.05 0.02 -0.03 -0.04 0.02 0.00 0.00 0.00 17 6 0.02 -0.05 -0.02 -0.03 0.04 0.02 0.00 0.00 0.00 18 6 -0.22 0.51 0.16 0.19 -0.54 -0.14 0.00 0.00 0.00 19 8 0.00 -0.02 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 20 1 0.05 0.09 -0.05 0.08 0.13 -0.03 0.00 0.00 0.00 21 1 -0.05 0.09 0.05 0.08 -0.13 -0.03 0.00 0.00 0.00 22 8 -0.13 -0.34 0.09 -0.11 -0.32 0.08 0.00 0.00 0.00 23 8 0.13 -0.34 -0.09 -0.11 0.32 0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3228.0252 3289.9980 3304.6212 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5741 6.9400 7.0223 IR Inten -- 20.7257 3.3006 7.8810 Raman Activ -- 182.1567 18.4177 38.7033 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.00 6 1 0.00 -0.02 0.00 0.01 -0.04 0.00 -0.01 0.05 0.00 7 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 9 6 -0.03 0.02 -0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.01 10 1 -0.15 -0.05 0.03 0.62 0.25 -0.19 0.61 0.25 -0.19 11 1 0.47 -0.20 0.46 0.05 -0.03 0.06 0.09 -0.05 0.10 12 6 -0.03 -0.02 -0.04 0.06 -0.02 -0.01 -0.06 0.02 0.01 13 1 0.47 0.20 0.46 -0.05 -0.03 -0.06 0.09 0.05 0.10 14 1 -0.15 0.05 0.03 -0.63 0.25 0.19 0.61 -0.25 -0.19 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3339.3887 3350.3967 3362.7638 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1327 7.1942 7.2865 IR Inten -- 1.1685 4.0951 10.0558 Raman Activ -- 48.9484 88.7566 19.7015 Depolar (P) -- 0.7500 0.7498 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.01 -0.05 -0.01 -0.01 -0.05 0.00 2 6 0.00 -0.03 0.00 -0.01 0.05 -0.01 0.01 -0.05 0.00 3 6 0.03 0.03 -0.04 -0.02 -0.02 0.03 -0.02 -0.01 0.02 4 6 -0.03 0.03 0.04 -0.02 0.02 0.03 0.02 -0.01 -0.02 5 1 0.04 0.32 0.04 0.07 0.54 0.06 0.08 0.61 0.07 6 1 -0.04 0.32 -0.04 0.07 -0.54 0.06 -0.08 0.62 -0.07 7 1 -0.33 -0.31 0.44 0.23 0.22 -0.31 0.17 0.16 -0.23 8 1 0.33 -0.31 -0.44 0.23 -0.22 -0.31 -0.17 0.16 0.23 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 -0.01 0.04 0.02 -0.01 0.03 0.01 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 14 1 -0.02 0.01 0.01 0.04 -0.02 -0.01 -0.03 0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3373.0010 3469.9867 3487.5943 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3629 7.7393 7.8859 IR Inten -- 13.0644 0.1235 1.2561 Raman Activ -- 212.3908 42.8348 73.3615 Depolar (P) -- 0.1480 0.7500 0.1018 Depolar (U) -- 0.2578 0.8571 0.1847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.06 0.44 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 0.06 -0.44 0.05 0.00 0.01 0.00 0.00 0.01 0.00 7 1 -0.28 -0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.28 0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 -0.01 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 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.05 -0.02 0.04 0.05 17 6 0.00 0.00 0.00 -0.02 -0.04 0.05 -0.02 -0.04 0.05 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.22 0.42 0.52 0.22 -0.42 -0.52 21 1 0.00 0.00 0.00 0.22 0.42 -0.52 0.22 0.42 -0.52 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1501.120972003.148062628.40963 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 0.90095 0.68663 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: 61.07 189.11 223.11 277.18 331.10 (Kelvin) 378.92 381.59 580.26 627.56 696.12 846.10 891.20 914.02 933.56 986.67 1138.82 1165.99 1178.90 1219.77 1239.25 1291.06 1332.63 1349.38 1370.91 1401.20 1453.04 1533.88 1535.69 1578.57 1606.40 1653.30 1670.46 1677.82 1700.84 1710.85 1862.27 1875.16 1895.55 1985.60 2025.31 2043.03 2108.29 2179.82 2199.93 2223.64 2303.37 2381.91 2401.98 2450.08 2482.27 2849.73 2970.34 4613.88 4644.40 4733.57 4754.61 4804.63 4820.47 4838.26 4852.99 4992.53 5017.86 Zero-point correction= 0.195452 (Hartree/Particle) Thermal correction to Energy= 0.204912 Thermal correction to Enthalpy= 0.205856 Thermal correction to Gibbs Free Energy= 0.159903 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= -605.443688 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.584 37.053 96.717 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 24.831 Vibration 1 0.595 1.980 5.142 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 1.639 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 0.281748D-73 -73.550138 -169.355452 Total V=0 0.224662D+17 16.351530 37.650789 Vib (Bot) 0.299770D-87 -87.523211 -201.529642 Vib (Bot) 1 0.487396D+01 0.687882 1.583907 Vib (Bot) 2 0.155049D+01 0.190470 0.438574 Vib (Bot) 3 0.130565D+01 0.115825 0.266698 Vib (Bot) 4 0.103786D+01 0.016139 0.037160 Vib (Bot) 5 0.855826D+00 -0.067615 -0.155689 Vib (Bot) 6 0.736289D+00 -0.132952 -0.306132 Vib (Bot) 7 0.730449D+00 -0.136410 -0.314095 Vib (Bot) 8 0.440871D+00 -0.355688 -0.819003 Vib (Bot) 9 0.397538D+00 -0.400621 -0.922464 Vib (Bot) 10 0.344538D+00 -0.462763 -1.065552 Vib (Bot) 11 0.257024D+00 -0.590026 -1.358586 Vib (Bot) 12 0.236240D+00 -0.626647 -1.442908 Vib (V=0) 0.239033D+03 2.378457 5.476600 Vib (V=0) 1 0.539954D+01 0.732357 1.686314 Vib (V=0) 2 0.212912D+01 0.328200 0.755709 Vib (V=0) 3 0.189811D+01 0.278321 0.640859 Vib (V=0) 4 0.165202D+01 0.218016 0.501999 Vib (V=0) 5 0.149118D+01 0.173530 0.399568 Vib (V=0) 6 0.139001D+01 0.143019 0.329312 Vib (V=0) 7 0.138519D+01 0.141508 0.325835 Vib (V=0) 8 0.116661D+01 0.066925 0.154101 Vib (V=0) 9 0.113878D+01 0.056439 0.129955 Vib (V=0) 10 0.110721D+01 0.044231 0.101845 Vib (V=0) 11 0.106219D+01 0.026204 0.060336 Vib (V=0) 12 0.105300D+01 0.022428 0.051643 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100637D+07 6.002757 13.821859 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004389 0.000004187 0.000004371 2 6 0.000005665 0.000002424 -0.000004559 3 6 0.000005736 -0.000000854 -0.000005428 4 6 -0.000000141 -0.000000278 -0.000006682 5 1 -0.000002621 -0.000000693 -0.000002287 6 1 -0.000000902 -0.000000818 -0.000001266 7 1 -0.000002005 -0.000001351 0.000004522 8 1 -0.000000890 0.000001171 -0.000000405 9 6 0.000013169 0.000010394 0.000003394 10 1 -0.000004626 -0.000005057 0.000003670 11 1 0.000001419 -0.000000927 -0.000001577 12 6 -0.000009879 -0.000009285 0.000010110 13 1 0.000002028 -0.000001640 0.000003237 14 1 -0.000006680 0.000004833 -0.000005175 15 6 -0.000018288 0.000019806 -0.000006541 16 6 0.000005972 -0.000025845 0.000002981 17 6 0.000006032 0.000022137 0.000007585 18 6 0.000007223 0.000011065 0.000002306 19 8 -0.000000823 -0.000022144 -0.000007683 20 1 0.000003669 0.000002462 0.000001198 21 1 -0.000001312 0.000001040 0.000004921 22 8 0.000001555 -0.000001164 -0.000004572 23 8 0.000000089 -0.000009463 -0.000002120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025845 RMS 0.000007601 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014046 RMS 0.000003446 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 --- -0.04827 0.00111 0.00397 0.00892 0.01114 Eigenvalues --- 0.01580 0.01662 0.01812 0.02107 0.02108 Eigenvalues --- 0.02470 0.02958 0.03111 0.03755 0.03810 Eigenvalues --- 0.03976 0.04601 0.04733 0.05003 0.05064 Eigenvalues --- 0.05289 0.05475 0.05928 0.06104 0.06957 Eigenvalues --- 0.07803 0.08422 0.08812 0.09751 0.10424 Eigenvalues --- 0.11702 0.13027 0.13959 0.14138 0.14210 Eigenvalues --- 0.16251 0.16874 0.20950 0.21846 0.25185 Eigenvalues --- 0.25992 0.26955 0.27805 0.29438 0.30157 Eigenvalues --- 0.35588 0.36391 0.36500 0.36935 0.38000 Eigenvalues --- 0.38569 0.38885 0.39664 0.39749 0.39781 Eigenvalues --- 0.39805 0.42455 0.42632 0.47415 0.48259 Eigenvalues --- 0.51402 1.01949 1.03425 Eigenvectors required to have negative eigenvalues: R4 R8 D77 D75 R9 1 0.57140 0.57138 0.13648 -0.13646 0.13071 R20 D3 D27 D31 D9 1 -0.12981 0.12671 -0.12671 0.11905 -0.11905 Angle between quadratic step and forces= 61.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58898 0.00000 0.00000 0.00001 0.00001 2.58899 R2 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R3 2.87014 0.00001 0.00000 0.00002 0.00002 2.87016 R4 4.27205 0.00000 0.00000 0.00010 0.00010 4.27215 R5 2.58899 0.00000 0.00000 0.00000 0.00000 2.58899 R6 2.02952 0.00000 0.00000 0.00000 0.00000 2.02953 R7 2.87015 0.00000 0.00000 0.00001 0.00001 2.87016 R8 4.27231 0.00000 0.00000 -0.00016 -0.00016 4.27215 R9 2.64107 0.00000 0.00000 -0.00001 -0.00001 2.64107 R10 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R11 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R12 2.03898 0.00000 0.00000 -0.00001 -0.00001 2.03897 R13 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R14 2.94573 0.00001 0.00000 0.00003 0.00003 2.94575 R15 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R16 2.03899 -0.00001 0.00000 -0.00002 -0.00002 2.03897 R17 2.79956 -0.00001 0.00000 -0.00005 -0.00005 2.79951 R18 2.63707 0.00001 0.00000 0.00008 0.00008 2.63715 R19 2.25099 0.00000 0.00000 -0.00001 -0.00001 2.25098 R20 2.59488 -0.00001 0.00000 -0.00004 -0.00004 2.59484 R21 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 R22 2.79951 0.00000 0.00000 0.00001 0.00001 2.79951 R23 2.00937 0.00000 0.00000 -0.00001 -0.00001 2.00937 R24 2.63721 -0.00001 0.00000 -0.00006 -0.00006 2.63715 R25 2.25097 0.00001 0.00000 0.00001 0.00001 2.25098 A1 2.09547 0.00000 0.00000 -0.00003 -0.00003 2.09544 A2 2.08742 0.00000 0.00000 0.00003 0.00003 2.08745 A3 1.64397 0.00000 0.00000 -0.00005 -0.00005 1.64393 A4 2.02426 0.00000 0.00000 0.00002 0.00002 2.02428 A5 1.71383 0.00000 0.00000 0.00004 0.00004 1.71387 A6 1.72121 0.00000 0.00000 -0.00003 -0.00003 1.72118 A7 2.09546 0.00000 0.00000 -0.00002 -0.00002 2.09544 A8 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08745 A9 1.64391 0.00000 0.00000 0.00001 0.00001 1.64393 A10 2.02428 0.00000 0.00000 0.00000 0.00000 2.02428 A11 1.71386 0.00000 0.00000 0.00001 0.00001 1.71387 A12 1.72113 0.00000 0.00000 0.00005 0.00005 1.72118 A13 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A14 2.09584 0.00000 0.00000 0.00000 0.00000 2.09583 A15 2.08350 0.00000 0.00000 0.00002 0.00002 2.08352 A16 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A17 2.09584 0.00000 0.00000 -0.00001 -0.00001 2.09583 A18 2.08350 0.00000 0.00000 0.00001 0.00001 2.08352 A19 1.94439 0.00001 0.00000 0.00005 0.00005 1.94444 A20 1.84979 0.00000 0.00000 0.00000 0.00000 1.84978 A21 1.96505 0.00000 0.00000 -0.00001 -0.00001 1.96504 A22 1.85452 0.00000 0.00000 0.00000 0.00000 1.85452 A23 1.94905 0.00000 0.00000 -0.00002 -0.00002 1.94903 A24 1.89409 0.00000 0.00000 -0.00001 -0.00001 1.89408 A25 1.96505 0.00000 0.00000 -0.00001 -0.00001 1.96504 A26 1.84973 0.00000 0.00000 0.00005 0.00005 1.84978 A27 1.94448 0.00000 0.00000 -0.00004 -0.00004 1.94444 A28 1.89404 0.00000 0.00000 0.00004 0.00004 1.89408 A29 1.94907 0.00000 0.00000 -0.00005 -0.00005 1.94903 A30 1.85450 0.00000 0.00000 0.00001 0.00001 1.85452 A31 1.86174 0.00000 0.00000 -0.00002 -0.00002 1.86172 A32 2.28813 0.00000 0.00000 0.00003 0.00003 2.28816 A33 2.13314 0.00000 0.00000 -0.00001 -0.00001 2.13313 A34 1.68114 0.00000 0.00000 0.00003 0.00003 1.68117 A35 1.87459 0.00000 0.00000 -0.00002 -0.00002 1.87457 A36 1.57933 0.00000 0.00000 -0.00001 -0.00001 1.57932 A37 1.88505 0.00000 0.00000 0.00002 0.00002 1.88507 A38 2.08974 0.00000 0.00000 -0.00005 -0.00005 2.08969 A39 2.20948 0.00000 0.00000 0.00003 0.00003 2.20951 A40 1.87454 0.00000 0.00000 0.00003 0.00003 1.87457 A41 1.68107 0.00000 0.00000 0.00010 0.00010 1.68117 A42 1.57938 0.00000 0.00000 -0.00006 -0.00006 1.57932 A43 1.88506 0.00000 0.00000 0.00001 0.00001 1.88507 A44 2.20952 0.00000 0.00000 -0.00001 -0.00001 2.20951 A45 2.08972 0.00000 0.00000 -0.00003 -0.00003 2.08969 A46 1.86173 0.00000 0.00000 -0.00001 -0.00001 1.86172 A47 2.28820 0.00000 0.00000 -0.00004 -0.00004 2.28816 A48 2.13308 0.00001 0.00000 0.00005 0.00005 2.13313 A49 1.92328 0.00000 0.00000 0.00000 0.00000 1.92328 D1 2.95713 0.00000 0.00000 -0.00001 -0.00001 2.95712 D2 0.06484 0.00000 0.00000 -0.00005 -0.00005 0.06480 D3 -0.60968 0.00000 0.00000 0.00004 0.00004 -0.60964 D4 2.78122 0.00000 0.00000 0.00000 0.00000 2.78123 D5 1.17725 0.00000 0.00000 -0.00002 -0.00002 1.17723 D6 -1.71504 0.00000 0.00000 -0.00006 -0.00006 -1.71510 D7 2.77868 0.00000 0.00000 -0.00013 -0.00013 2.77855 D8 -1.49468 0.00000 0.00000 -0.00011 -0.00011 -1.49480 D9 0.57347 0.00000 0.00000 -0.00013 -0.00013 0.57334 D10 -0.77135 0.00000 0.00000 -0.00009 -0.00009 -0.77144 D11 1.23848 0.00000 0.00000 -0.00008 -0.00008 1.23840 D12 -2.97656 0.00000 0.00000 -0.00010 -0.00010 -2.97665 D13 1.03589 0.00000 0.00000 -0.00006 -0.00006 1.03583 D14 3.04571 0.00000 0.00000 -0.00004 -0.00004 3.04567 D15 -1.16932 0.00000 0.00000 -0.00006 -0.00006 -1.16939 D16 -2.94924 -0.00001 0.00000 -0.00009 -0.00009 -2.94933 D17 -1.00948 0.00000 0.00000 -0.00006 -0.00006 -1.00954 D18 1.23959 0.00000 0.00000 -0.00004 -0.00004 1.23955 D19 1.21862 0.00000 0.00000 -0.00005 -0.00005 1.21857 D20 -3.12480 0.00000 0.00000 -0.00002 -0.00002 -3.12483 D21 -0.87573 0.00000 0.00000 0.00000 0.00000 -0.87574 D22 -0.84089 0.00000 0.00000 -0.00007 -0.00007 -0.84096 D23 1.09888 0.00000 0.00000 -0.00005 -0.00005 1.09883 D24 -2.93524 0.00000 0.00000 -0.00002 -0.00002 -2.93526 D25 -2.95708 0.00000 0.00000 -0.00004 -0.00004 -2.95712 D26 -0.06484 0.00000 0.00000 0.00004 0.00004 -0.06480 D27 0.60960 0.00000 0.00000 0.00004 0.00004 0.60964 D28 -2.78134 0.00000 0.00000 0.00012 0.00012 -2.78123 D29 -1.17720 0.00000 0.00000 -0.00003 -0.00003 -1.17723 D30 1.71504 0.00000 0.00000 0.00006 0.00006 1.71510 D31 -0.57321 0.00000 0.00000 -0.00013 -0.00013 -0.57334 D32 1.49485 0.00000 0.00000 -0.00005 -0.00005 1.49480 D33 -2.77852 0.00000 0.00000 -0.00003 -0.00003 -2.77855 D34 2.97670 0.00000 0.00000 -0.00005 -0.00005 2.97665 D35 -1.23843 0.00000 0.00000 0.00003 0.00003 -1.23840 D36 0.77139 0.00000 0.00000 0.00005 0.00005 0.77144 D37 1.16947 0.00000 0.00000 -0.00008 -0.00008 1.16939 D38 -3.04566 0.00000 0.00000 -0.00001 -0.00001 -3.04567 D39 -1.03584 0.00000 0.00000 0.00002 0.00002 -1.03583 D40 1.00959 0.00000 0.00000 -0.00005 -0.00005 1.00954 D41 2.94932 0.00001 0.00000 0.00001 0.00001 2.94933 D42 -1.23953 0.00000 0.00000 -0.00002 -0.00002 -1.23955 D43 3.12489 0.00000 0.00000 -0.00007 -0.00007 3.12483 D44 -1.21856 0.00000 0.00000 -0.00001 -0.00001 -1.21857 D45 0.87578 0.00000 0.00000 -0.00004 -0.00004 0.87574 D46 -1.09878 0.00000 0.00000 -0.00005 -0.00005 -1.09883 D47 0.84095 0.00001 0.00000 0.00001 0.00001 0.84096 D48 2.93529 0.00000 0.00000 -0.00002 -0.00002 2.93526 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 2.89407 0.00000 0.00000 0.00004 0.00004 2.89411 D51 -2.89403 0.00000 0.00000 -0.00007 -0.00007 -2.89411 D52 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D53 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D54 -2.04206 0.00000 0.00000 0.00008 0.00008 -2.04198 D55 2.20268 0.00000 0.00000 0.00007 0.00007 2.20275 D56 -2.20287 0.00000 0.00000 0.00012 0.00012 -2.20275 D57 2.03842 0.00000 0.00000 0.00004 0.00004 2.03846 D58 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D59 2.04183 0.00000 0.00000 0.00014 0.00014 2.04198 D60 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D61 -2.03851 0.00000 0.00000 0.00005 0.00005 -2.03846 D62 1.86052 0.00000 0.00000 0.00003 0.00003 1.86056 D63 -0.07050 0.00000 0.00000 0.00004 0.00004 -0.07046 D64 -2.77864 0.00000 0.00000 0.00004 0.00004 -2.77860 D65 -1.26080 0.00000 0.00000 -0.00005 -0.00005 -1.26085 D66 3.09136 0.00000 0.00000 -0.00004 -0.00004 3.09132 D67 0.38322 0.00000 0.00000 -0.00005 -0.00005 0.38318 D68 0.11731 0.00000 0.00000 -0.00003 -0.00003 0.11728 D69 -3.04233 0.00000 0.00000 0.00004 0.00004 -3.04229 D70 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D71 -1.79590 0.00000 0.00000 -0.00006 -0.00006 -1.79597 D72 1.81718 0.00000 0.00000 0.00001 0.00001 1.81718 D73 1.79587 0.00000 0.00000 0.00010 0.00010 1.79596 D74 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D75 -2.67008 0.00000 0.00000 0.00004 0.00004 -2.67004 D76 -1.81726 0.00000 0.00000 0.00008 0.00008 -1.81718 D77 2.67009 0.00000 0.00000 -0.00005 -0.00005 2.67004 D78 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D79 -1.86049 0.00000 0.00000 -0.00006 -0.00006 -1.86056 D80 1.26090 0.00000 0.00000 -0.00005 -0.00005 1.26085 D81 0.07044 0.00000 0.00000 0.00001 0.00001 0.07046 D82 -3.09135 0.00000 0.00000 0.00003 0.00003 -3.09132 D83 2.77864 0.00000 0.00000 -0.00005 -0.00005 2.77860 D84 -0.38315 0.00000 0.00000 -0.00003 -0.00003 -0.38318 D85 -0.11729 0.00000 0.00000 0.00001 0.00001 -0.11728 D86 3.04229 0.00000 0.00000 0.00000 0.00000 3.04229 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000314 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-6.664462D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.37 -DE/DX = 0.0 ! ! R2 R(1,5) 1.074 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5188 -DE/DX = 0.0 ! ! R4 R(1,16) 2.2607 -DE/DX = 0.0 ! ! R5 R(2,3) 1.37 -DE/DX = 0.0 ! ! R6 R(2,6) 1.074 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5188 -DE/DX = 0.0 ! ! R8 R(2,17) 2.2608 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3976 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0732 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0731 -DE/DX = 0.0 ! ! R12 R(9,10) 1.079 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0848 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5588 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0848 -DE/DX = 0.0 ! ! R16 R(12,14) 1.079 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4815 -DE/DX = 0.0 ! ! R18 R(15,19) 1.3955 -DE/DX = 0.0 ! ! R19 R(15,22) 1.1912 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3731 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0633 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4814 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0633 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3956 -DE/DX = 0.0 ! ! R25 R(18,23) 1.1912 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.0615 -DE/DX = 0.0 ! ! A2 A(4,1,9) 119.6006 -DE/DX = 0.0 ! ! A3 A(4,1,16) 94.1927 -DE/DX = 0.0 ! ! A4 A(5,1,9) 115.9818 -DE/DX = 0.0 ! ! A5 A(5,1,16) 98.195 -DE/DX = 0.0 ! ! A6 A(9,1,16) 98.6182 -DE/DX = 0.0 ! ! A7 A(3,2,6) 120.0608 -DE/DX = 0.0 ! ! A8 A(3,2,12) 119.6029 -DE/DX = 0.0 ! ! A9 A(3,2,17) 94.1892 -DE/DX = 0.0 ! ! A10 A(6,2,12) 115.9828 -DE/DX = 0.0 ! ! A11 A(6,2,17) 98.1968 -DE/DX = 0.0 ! ! A12 A(12,2,17) 98.6135 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.9908 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.0826 -DE/DX = 0.0 ! ! A15 A(4,3,7) 119.3755 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.9906 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.0829 -DE/DX = 0.0 ! ! A18 A(3,4,8) 119.376 -DE/DX = 0.0 ! ! A19 A(1,9,10) 111.4054 -DE/DX = 0.0 ! ! A20 A(1,9,11) 105.985 -DE/DX = 0.0 ! ! A21 A(1,9,12) 112.589 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2561 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.6724 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.5231 -DE/DX = 0.0 ! ! A25 A(2,12,9) 112.5888 -DE/DX = 0.0 ! ! A26 A(2,12,13) 105.982 -DE/DX = 0.0 ! ! A27 A(2,12,14) 111.4105 -DE/DX = 0.0 ! ! A28 A(9,12,13) 108.5204 -DE/DX = 0.0 ! ! A29 A(9,12,14) 111.6737 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.2551 -DE/DX = 0.0 ! ! A31 A(16,15,19) 106.67 -DE/DX = 0.0 ! ! A32 A(16,15,22) 131.1 -DE/DX = 0.0 ! ! A33 A(19,15,22) 122.2199 -DE/DX = 0.0 ! ! A34 A(1,16,15) 96.3221 -DE/DX = 0.0 ! ! A35 A(1,16,17) 107.4063 -DE/DX = 0.0 ! ! A36 A(1,16,20) 90.4888 -DE/DX = 0.0 ! ! A37 A(15,16,17) 108.0053 -DE/DX = 0.0 ! ! A38 A(15,16,20) 119.7334 -DE/DX = 0.0 ! ! A39 A(17,16,20) 126.5941 -DE/DX = 0.0 ! ! A40 A(2,17,16) 107.4031 -DE/DX = 0.0 ! ! A41 A(2,17,18) 96.3182 -DE/DX = 0.0 ! ! A42 A(2,17,21) 90.492 -DE/DX = 0.0 ! ! A43 A(16,17,18) 108.0057 -DE/DX = 0.0 ! ! A44 A(16,17,21) 126.5962 -DE/DX = 0.0 ! ! A45 A(18,17,21) 119.7323 -DE/DX = 0.0 ! ! A46 A(17,18,19) 106.6691 -DE/DX = 0.0 ! ! A47 A(17,18,23) 131.1043 -DE/DX = 0.0 ! ! A48 A(19,18,23) 122.2166 -DE/DX = 0.0 ! ! A49 A(15,19,18) 110.1958 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 169.4313 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 3.7153 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) -34.9319 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) 159.3522 -DE/DX = 0.0 ! ! D5 D(16,1,4,3) 67.4514 -DE/DX = 0.0 ! ! D6 D(16,1,4,8) -98.2645 -DE/DX = 0.0 ! ! D7 D(4,1,9,10) 159.2066 -DE/DX = 0.0 ! ! D8 D(4,1,9,11) -85.6391 -DE/DX = 0.0 ! ! D9 D(4,1,9,12) 32.8572 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) -44.1948 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) 70.9595 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) -170.5442 -DE/DX = 0.0 ! ! D13 D(16,1,9,10) 59.3521 -DE/DX = 0.0 ! ! D14 D(16,1,9,11) 174.5064 -DE/DX = 0.0 ! ! D15 D(16,1,9,12) -66.9973 -DE/DX = 0.0 ! ! D16 D(4,1,16,15) -168.9793 -DE/DX = 0.0 ! ! D17 D(4,1,16,17) -57.8389 -DE/DX = 0.0 ! ! D18 D(4,1,16,20) 71.0232 -DE/DX = 0.0 ! ! D19 D(5,1,16,15) 69.8217 -DE/DX = 0.0 ! ! D20 D(5,1,16,17) -179.038 -DE/DX = 0.0 ! ! D21 D(5,1,16,20) -50.1758 -DE/DX = 0.0 ! ! D22 D(9,1,16,15) -48.1793 -DE/DX = 0.0 ! ! D23 D(9,1,16,17) 62.9611 -DE/DX = 0.0 ! ! D24 D(9,1,16,20) -168.1768 -DE/DX = 0.0 ! ! D25 D(6,2,3,4) -169.4284 -DE/DX = 0.0 ! ! D26 D(6,2,3,7) -3.7151 -DE/DX = 0.0 ! ! D27 D(12,2,3,4) 34.9274 -DE/DX = 0.0 ! ! D28 D(12,2,3,7) -159.3593 -DE/DX = 0.0 ! ! D29 D(17,2,3,4) -67.4487 -DE/DX = 0.0 ! ! D30 D(17,2,3,7) 98.2645 -DE/DX = 0.0 ! ! D31 D(3,2,12,9) -32.8425 -DE/DX = 0.0 ! ! D32 D(3,2,12,13) 85.6484 -DE/DX = 0.0 ! ! D33 D(3,2,12,14) -159.1975 -DE/DX = 0.0 ! ! D34 D(6,2,12,9) 170.5523 -DE/DX = 0.0 ! ! D35 D(6,2,12,13) -70.9568 -DE/DX = 0.0 ! ! D36 D(6,2,12,14) 44.1973 -DE/DX = 0.0 ! ! D37 D(17,2,12,9) 67.0056 -DE/DX = 0.0 ! ! D38 D(17,2,12,13) -174.5035 -DE/DX = 0.0 ! ! D39 D(17,2,12,14) -59.3494 -DE/DX = 0.0 ! ! D40 D(3,2,17,16) 57.8452 -DE/DX = 0.0 ! ! D41 D(3,2,17,18) 168.9838 -DE/DX = 0.0 ! ! D42 D(3,2,17,21) -71.0196 -DE/DX = 0.0 ! ! D43 D(6,2,17,16) 179.0431 -DE/DX = 0.0 ! ! D44 D(6,2,17,18) -69.8183 -DE/DX = 0.0 ! ! D45 D(6,2,17,21) 50.1783 -DE/DX = 0.0 ! ! D46 D(12,2,17,16) -62.9556 -DE/DX = 0.0 ! ! D47 D(12,2,17,18) 48.183 -DE/DX = 0.0 ! ! D48 D(12,2,17,21) 168.1796 -DE/DX = 0.0 ! ! D49 D(2,3,4,1) -0.0002 -DE/DX = 0.0 ! ! D50 D(2,3,4,8) 165.8181 -DE/DX = 0.0 ! ! D51 D(7,3,4,1) -165.816 -DE/DX = 0.0 ! ! D52 D(7,3,4,8) 0.0024 -DE/DX = 0.0 ! ! D53 D(1,9,12,2) -0.0093 -DE/DX = 0.0 ! ! D54 D(1,9,12,13) -117.0013 -DE/DX = 0.0 ! ! D55 D(1,9,12,14) 126.2042 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) -126.215 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 116.793 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -0.0015 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) 116.9884 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.0036 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -116.7982 -DE/DX = 0.0 ! ! D62 D(19,15,16,1) 106.6002 -DE/DX = 0.0 ! ! D63 D(19,15,16,17) -4.0392 -DE/DX = 0.0 ! ! D64 D(19,15,16,20) -159.2041 -DE/DX = 0.0 ! ! D65 D(22,15,16,1) -72.2386 -DE/DX = 0.0 ! ! D66 D(22,15,16,17) 177.122 -DE/DX = 0.0 ! ! D67 D(22,15,16,20) 21.9571 -DE/DX = 0.0 ! ! D68 D(16,15,19,18) 6.7214 -DE/DX = 0.0 ! ! D69 D(22,15,19,18) -174.3129 -DE/DX = 0.0 ! ! D70 D(1,16,17,2) -0.0037 -DE/DX = 0.0 ! ! D71 D(1,16,17,18) -102.8976 -DE/DX = 0.0 ! ! D72 D(1,16,17,21) 104.1165 -DE/DX = 0.0 ! ! D73 D(15,16,17,2) 102.8956 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 0.0018 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) -152.9842 -DE/DX = 0.0 ! ! D76 D(20,16,17,2) -104.1214 -DE/DX = 0.0 ! ! D77 D(20,16,17,18) 152.9848 -DE/DX = 0.0 ! ! D78 D(20,16,17,21) -0.0011 -DE/DX = 0.0 ! ! D79 D(2,17,18,19) -106.5984 -DE/DX = 0.0 ! ! D80 D(2,17,18,23) 72.2441 -DE/DX = 0.0 ! ! D81 D(16,17,18,19) 4.036 -DE/DX = 0.0 ! ! D82 D(16,17,18,23) -177.1214 -DE/DX = 0.0 ! ! D83 D(21,17,18,19) 159.2046 -DE/DX = 0.0 ! ! D84 D(21,17,18,23) -21.9529 -DE/DX = 0.0 ! ! D85 D(17,18,19,15) -6.7204 -DE/DX = 0.0 ! ! D86 D(23,18,19,15) 174.3105 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RHF|3-21G|C10H10O3|SG2613|02-Nov-2 015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq| |exo_QST22||0,1|C,-1.0415735092,1.3657016332,0.0052151209|C,-1.0369528 666,-1.3599091315,0.0038834931|C,-1.956451206,-0.6970780146,-0.7656408 518|C,-1.9588191945,0.700514632,-0.7649601048|H,-0.9126057136,2.425975 1994,-0.1071170628|H,-0.9043743083,-2.4196200942,-0.1095262971|H,-2.50 31699723,-1.2240495142,-1.5239630863|H,-2.5073487857,1.2263753034,-1.5 227408331|C,-0.6213419402,0.7823589945,1.3430898948|H,0.3270967164,1.1 823463637,1.6666333745|H,-1.3569535782,1.1253051188,2.0628135973|C,-0. 618574613,-0.7764497391,1.3422927619|H,-1.3529277705,-1.1226917505,2.0 61721347|H,0.3312814999,-1.1734213492,1.6654012628|C,1.7718006537,1.15 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File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 02 14:34:45 2015.