Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7796. 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 16-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-4 endo.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 1/18=20,19=15,38=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; 1/18=20,19=15/3(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; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- 4-1-4 endo ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.37816 1.55441 -0.14251 H -0.44374 2.23923 -0.16275 C 2.37357 -0.03915 0.12024 H 3.16454 -0.7542 0.2096 C 0.08758 0.34875 0.77423 H -0.87881 0.13987 1.18331 C 1.1587 -0.43805 0.97687 H 1.17437 -1.23766 1.6877 C 1.67316 2.31364 0.23853 H 1.93346 2.85618 -0.64623 C 2.71822 1.31433 0.70187 H 3.70117 1.65248 0.44817 C 1.59316 3.21131 1.48376 O 1.24809 4.42085 1.44482 C 2.54084 1.28102 2.21425 O 2.81281 0.28785 2.93759 O 1.98681 2.52664 2.71137 C 0.61144 0.84927 -1.4679 H -0.17138 0.12373 -1.54323 H 0.59029 1.48178 -2.33068 C 2.02498 0.18321 -1.37707 H 2.79655 0.82564 -1.747 H 1.99324 -0.71226 -1.9619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,5) 1.5422 estimate D2E/DX2 ! ! R3 R(1,9) 1.5488 estimate D2E/DX2 ! ! R4 R(1,18) 1.5193 estimate D2E/DX2 ! ! R5 R(3,4) 1.07 estimate D2E/DX2 ! ! R6 R(3,7) 1.5391 estimate D2E/DX2 ! ! R7 R(3,11) 1.5129 estimate D2E/DX2 ! ! R8 R(3,21) 1.5534 estimate D2E/DX2 ! ! R9 R(5,6) 1.07 estimate D2E/DX2 ! ! R10 R(5,7) 1.3444 estimate D2E/DX2 ! ! R11 R(7,8) 1.07 estimate D2E/DX2 ! ! R12 R(9,10) 1.07 estimate D2E/DX2 ! ! R13 R(9,11) 1.5184 estimate D2E/DX2 ! ! R14 R(9,13) 1.5371 estimate D2E/DX2 ! ! R15 R(11,12) 1.07 estimate D2E/DX2 ! ! R16 R(11,15) 1.5231 estimate D2E/DX2 ! ! R17 R(13,14) 1.2584 estimate D2E/DX2 ! ! R18 R(13,17) 1.4597 estimate D2E/DX2 ! ! R19 R(15,16) 1.2584 estimate D2E/DX2 ! ! R20 R(15,17) 1.4511 estimate D2E/DX2 ! ! R21 R(18,19) 1.07 estimate D2E/DX2 ! ! R22 R(18,20) 1.07 estimate D2E/DX2 ! ! R23 R(18,21) 1.5652 estimate D2E/DX2 ! ! R24 R(21,22) 1.07 estimate D2E/DX2 ! ! R25 R(21,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 111.5227 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4622 estimate D2E/DX2 ! ! A3 A(2,1,18) 113.4833 estimate D2E/DX2 ! ! A4 A(5,1,9) 113.2369 estimate D2E/DX2 ! ! A5 A(5,1,18) 100.6407 estimate D2E/DX2 ! ! A6 A(9,1,18) 108.2855 estimate D2E/DX2 ! ! A7 A(4,3,7) 111.3348 estimate D2E/DX2 ! ! A8 A(4,3,11) 113.4117 estimate D2E/DX2 ! ! A9 A(4,3,21) 110.0017 estimate D2E/DX2 ! ! A10 A(7,3,11) 101.403 estimate D2E/DX2 ! ! A11 A(7,3,21) 113.3566 estimate D2E/DX2 ! ! A12 A(11,3,21) 107.0752 estimate D2E/DX2 ! ! A13 A(1,5,6) 123.3699 estimate D2E/DX2 ! ! A14 A(1,5,7) 113.3915 estimate D2E/DX2 ! ! A15 A(6,5,7) 123.2096 estimate D2E/DX2 ! ! A16 A(3,7,5) 113.1606 estimate D2E/DX2 ! ! A17 A(3,7,8) 123.4953 estimate D2E/DX2 ! ! A18 A(5,7,8) 123.3092 estimate D2E/DX2 ! ! A19 A(1,9,10) 104.3913 estimate D2E/DX2 ! ! A20 A(1,9,11) 109.1443 estimate D2E/DX2 ! ! A21 A(1,9,13) 116.2358 estimate D2E/DX2 ! ! A22 A(10,9,11) 114.746 estimate D2E/DX2 ! ! A23 A(10,9,13) 112.7307 estimate D2E/DX2 ! ! A24 A(11,9,13) 99.9603 estimate D2E/DX2 ! ! A25 A(3,11,9) 108.3416 estimate D2E/DX2 ! ! A26 A(3,11,12) 113.6312 estimate D2E/DX2 ! ! A27 A(3,11,15) 109.6109 estimate D2E/DX2 ! ! A28 A(9,11,12) 110.6055 estimate D2E/DX2 ! ! A29 A(9,11,15) 103.7237 estimate D2E/DX2 ! ! A30 A(12,11,15) 110.4458 estimate D2E/DX2 ! ! A31 A(9,13,14) 123.4022 estimate D2E/DX2 ! ! A32 A(9,13,17) 113.1621 estimate D2E/DX2 ! ! A33 A(14,13,17) 123.4224 estimate D2E/DX2 ! ! A34 A(11,15,16) 124.2533 estimate D2E/DX2 ! ! A35 A(11,15,17) 111.461 estimate D2E/DX2 ! ! A36 A(16,15,17) 124.2683 estimate D2E/DX2 ! ! A37 A(13,17,15) 102.5611 estimate D2E/DX2 ! ! A38 A(1,18,19) 105.2948 estimate D2E/DX2 ! ! A39 A(1,18,20) 115.2159 estimate D2E/DX2 ! ! A40 A(1,18,21) 106.5911 estimate D2E/DX2 ! ! A41 A(19,18,20) 109.245 estimate D2E/DX2 ! ! A42 A(19,18,21) 112.1008 estimate D2E/DX2 ! ! A43 A(20,18,21) 108.4325 estimate D2E/DX2 ! ! A44 A(3,21,18) 108.6337 estimate D2E/DX2 ! ! A45 A(3,21,22) 104.9145 estimate D2E/DX2 ! ! A46 A(3,21,23) 114.4381 estimate D2E/DX2 ! ! A47 A(18,21,22) 112.0648 estimate D2E/DX2 ! ! A48 A(18,21,23) 107.3151 estimate D2E/DX2 ! ! A49 A(22,21,23) 109.5656 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 10.7107 estimate D2E/DX2 ! ! D2 D(2,1,5,7) -171.1943 estimate D2E/DX2 ! ! D3 D(9,1,5,6) 134.7044 estimate D2E/DX2 ! ! D4 D(9,1,5,7) -47.2005 estimate D2E/DX2 ! ! D5 D(18,1,5,6) -109.949 estimate D2E/DX2 ! ! D6 D(18,1,5,7) 68.1461 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -75.017 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 161.8535 estimate D2E/DX2 ! ! D9 D(2,1,9,13) 49.8164 estimate D2E/DX2 ! ! D10 D(5,1,9,10) 159.8708 estimate D2E/DX2 ! ! D11 D(5,1,9,11) 36.7414 estimate D2E/DX2 ! ! D12 D(5,1,9,13) -75.2957 estimate D2E/DX2 ! ! D13 D(18,1,9,10) 49.1685 estimate D2E/DX2 ! ! D14 D(18,1,9,11) -73.961 estimate D2E/DX2 ! ! D15 D(18,1,9,13) 174.0019 estimate D2E/DX2 ! ! D16 D(2,1,18,19) -74.6338 estimate D2E/DX2 ! ! D17 D(2,1,18,20) 45.7958 estimate D2E/DX2 ! ! D18 D(2,1,18,21) 166.1257 estimate D2E/DX2 ! ! D19 D(5,1,18,19) 44.6164 estimate D2E/DX2 ! ! D20 D(5,1,18,20) 165.0461 estimate D2E/DX2 ! ! D21 D(5,1,18,21) -74.6241 estimate D2E/DX2 ! ! D22 D(9,1,18,19) 163.6202 estimate D2E/DX2 ! ! D23 D(9,1,18,20) -75.9502 estimate D2E/DX2 ! ! D24 D(9,1,18,21) 44.3797 estimate D2E/DX2 ! ! D25 D(4,3,7,5) -172.7476 estimate D2E/DX2 ! ! D26 D(4,3,7,8) 9.3439 estimate D2E/DX2 ! ! D27 D(11,3,7,5) 66.3261 estimate D2E/DX2 ! ! D28 D(11,3,7,8) -111.5823 estimate D2E/DX2 ! ! D29 D(21,3,7,5) -48.0909 estimate D2E/DX2 ! ! D30 D(21,3,7,8) 134.0007 estimate D2E/DX2 ! ! D31 D(4,3,11,9) 167.0955 estimate D2E/DX2 ! ! D32 D(4,3,11,12) 43.7451 estimate D2E/DX2 ! ! D33 D(4,3,11,15) -80.357 estimate D2E/DX2 ! ! D34 D(7,3,11,9) -73.4477 estimate D2E/DX2 ! ! D35 D(7,3,11,12) 163.2018 estimate D2E/DX2 ! ! D36 D(7,3,11,15) 39.0998 estimate D2E/DX2 ! ! D37 D(21,3,11,9) 45.5673 estimate D2E/DX2 ! ! D38 D(21,3,11,12) -77.7832 estimate D2E/DX2 ! ! D39 D(21,3,11,15) 158.1148 estimate D2E/DX2 ! ! D40 D(4,3,21,18) 162.1374 estimate D2E/DX2 ! ! D41 D(4,3,21,22) -77.8581 estimate D2E/DX2 ! ! D42 D(4,3,21,23) 42.2545 estimate D2E/DX2 ! ! D43 D(7,3,21,18) 36.7629 estimate D2E/DX2 ! ! D44 D(7,3,21,22) 156.7674 estimate D2E/DX2 ! ! D45 D(7,3,21,23) -83.12 estimate D2E/DX2 ! ! D46 D(11,3,21,18) -74.2105 estimate D2E/DX2 ! ! D47 D(11,3,21,22) 45.794 estimate D2E/DX2 ! ! D48 D(11,3,21,23) 165.9066 estimate D2E/DX2 ! ! D49 D(1,5,7,3) -6.5561 estimate D2E/DX2 ! ! D50 D(1,5,7,8) 171.3568 estimate D2E/DX2 ! ! D51 D(6,5,7,3) 171.5425 estimate D2E/DX2 ! ! D52 D(6,5,7,8) -10.5446 estimate D2E/DX2 ! ! D53 D(1,9,11,3) 22.772 estimate D2E/DX2 ! ! D54 D(1,9,11,12) 147.9287 estimate D2E/DX2 ! ! D55 D(1,9,11,15) -93.648 estimate D2E/DX2 ! ! D56 D(10,9,11,3) -93.9526 estimate D2E/DX2 ! ! D57 D(10,9,11,12) 31.204 estimate D2E/DX2 ! ! D58 D(10,9,11,15) 149.6273 estimate D2E/DX2 ! ! D59 D(13,9,11,3) 145.1886 estimate D2E/DX2 ! ! D60 D(13,9,11,12) -89.6548 estimate D2E/DX2 ! ! D61 D(13,9,11,15) 28.7685 estimate D2E/DX2 ! ! D62 D(1,9,13,14) -89.3048 estimate D2E/DX2 ! ! D63 D(1,9,13,17) 91.9864 estimate D2E/DX2 ! ! D64 D(10,9,13,14) 31.152 estimate D2E/DX2 ! ! D65 D(10,9,13,17) -147.5567 estimate D2E/DX2 ! ! D66 D(11,9,13,14) 153.4527 estimate D2E/DX2 ! ! D67 D(11,9,13,17) -25.2561 estimate D2E/DX2 ! ! D68 D(3,11,15,16) 36.6412 estimate D2E/DX2 ! ! D69 D(3,11,15,17) -141.8971 estimate D2E/DX2 ! ! D70 D(9,11,15,16) 152.1651 estimate D2E/DX2 ! ! D71 D(9,11,15,17) -26.3731 estimate D2E/DX2 ! ! D72 D(12,11,15,16) -89.3013 estimate D2E/DX2 ! ! D73 D(12,11,15,17) 92.1605 estimate D2E/DX2 ! ! D74 D(9,13,17,15) 9.8216 estimate D2E/DX2 ! ! D75 D(14,13,17,15) -168.8869 estimate D2E/DX2 ! ! D76 D(11,15,17,13) 10.3927 estimate D2E/DX2 ! ! D77 D(16,15,17,13) -168.1453 estimate D2E/DX2 ! ! D78 D(1,18,21,3) 23.7486 estimate D2E/DX2 ! ! D79 D(1,18,21,22) -91.7037 estimate D2E/DX2 ! ! D80 D(1,18,21,23) 147.9735 estimate D2E/DX2 ! ! D81 D(19,18,21,3) -90.9635 estimate D2E/DX2 ! ! D82 D(19,18,21,22) 153.5842 estimate D2E/DX2 ! ! D83 D(19,18,21,23) 33.2613 estimate D2E/DX2 ! ! D84 D(20,18,21,3) 148.351 estimate D2E/DX2 ! ! D85 D(20,18,21,22) 32.8988 estimate D2E/DX2 ! ! D86 D(20,18,21,23) -87.4241 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378156 1.554415 -0.142505 2 1 0 -0.443740 2.239233 -0.162751 3 6 0 2.373575 -0.039152 0.120244 4 1 0 3.164541 -0.754196 0.209597 5 6 0 0.087583 0.348748 0.774229 6 1 0 -0.878812 0.139867 1.183314 7 6 0 1.158699 -0.438055 0.976871 8 1 0 1.174374 -1.237661 1.687705 9 6 0 1.673163 2.313639 0.238529 10 1 0 1.933464 2.856179 -0.646227 11 6 0 2.718223 1.314325 0.701865 12 1 0 3.701172 1.652484 0.448174 13 6 0 1.593165 3.211309 1.483762 14 8 0 1.248090 4.420846 1.444823 15 6 0 2.540842 1.281017 2.214246 16 8 0 2.812810 0.287852 2.937591 17 8 0 1.986815 2.526636 2.711371 18 6 0 0.611442 0.849274 -1.467900 19 1 0 -0.171381 0.123729 -1.543225 20 1 0 0.590294 1.481780 -2.330679 21 6 0 2.024976 0.183206 -1.377067 22 1 0 2.796555 0.825636 -1.747001 23 1 0 1.993245 -0.712264 -1.961898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 2.567136 3.634335 0.000000 4 H 3.635602 4.703079 1.070000 0.000000 5 C 1.542228 2.175815 2.409133 3.317072 0.000000 6 H 2.310564 2.531505 3.426395 4.253959 1.070000 7 C 2.414992 3.321810 1.539109 2.170727 1.344400 8 H 3.432101 4.258083 2.308991 2.525729 2.128907 9 C 1.548758 2.155885 2.457680 3.411255 2.581053 10 H 2.089811 2.503092 3.027229 3.909322 3.422307 11 C 2.499303 3.406028 1.512932 2.172627 2.803184 12 H 3.376530 4.230579 2.175243 2.477297 3.855394 13 C 2.620362 2.793729 3.610224 4.451736 3.311265 14 O 3.390107 3.194685 4.786731 5.655053 4.287010 15 C 3.210333 3.933958 2.481061 2.923989 2.993535 16 O 4.125374 4.901543 2.870069 2.941348 3.480043 17 O 3.417252 3.775020 3.666986 4.290661 3.478908 18 C 1.519314 2.179177 2.533104 3.450134 2.356289 19 H 2.076263 2.540719 3.044743 3.869303 2.342710 20 H 2.199633 2.518507 3.391217 4.251981 3.343193 21 C 2.473131 3.434585 1.553353 2.166756 2.899823 22 H 2.992353 3.873967 2.100803 2.541566 3.731293 23 H 3.325137 4.229322 2.221047 2.467607 3.499098 6 7 8 9 10 6 H 0.000000 7 C 2.127924 0.000000 8 H 2.523403 1.070000 0.000000 9 C 3.482883 2.895107 3.867897 0.000000 10 H 4.316766 3.753223 4.773152 1.070000 0.000000 11 C 3.814420 2.361901 3.141334 1.518374 2.193288 12 H 4.879005 3.333773 4.034115 2.143338 2.402371 13 C 3.954073 3.709927 4.473289 1.537146 2.186041 14 O 4.787366 4.882201 5.664196 2.464984 2.700075 15 C 3.749544 2.529155 2.913455 2.392203 3.321498 16 O 4.089921 2.665979 2.563957 3.561958 4.495921 17 O 4.030315 3.533222 3.984706 2.501738 3.374153 18 C 3.122987 2.816666 3.824922 2.486668 2.539795 19 H 2.816866 2.904410 3.755442 3.372343 3.563883 20 H 4.038211 3.866360 4.887117 2.909541 2.555476 21 C 3.871616 2.584072 3.483563 2.696789 2.772596 22 H 4.750299 3.420375 4.322715 2.723692 2.465712 23 H 4.343638 3.067250 3.777062 3.755053 3.803729 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 2.340014 2.818878 0.000000 14 O 3.516212 3.830763 1.258400 0.000000 15 C 1.523111 2.145545 2.271063 3.481630 0.000000 16 O 2.461922 2.974660 3.485363 4.664584 1.258400 17 O 2.458204 2.970728 1.459713 2.395389 1.451085 18 C 3.059850 3.723294 3.905804 4.652462 4.179376 19 H 3.848085 4.615130 4.670057 5.422964 4.776406 20 H 3.708430 4.174772 4.306621 4.829619 4.949878 21 C 2.466168 2.880957 4.188105 5.150166 3.790625 22 H 2.498380 2.514120 4.192543 5.050843 3.995527 23 H 3.424660 3.783846 5.237086 6.205628 4.659744 16 17 18 19 20 16 O 0.000000 17 O 2.396998 0.000000 18 C 4.956769 4.708662 0.000000 19 H 5.386097 5.341663 1.070000 0.000000 20 H 5.841208 5.335191 1.070000 1.744860 0.000000 21 C 4.387243 4.712584 1.565241 2.203436 2.157310 22 H 4.715387 4.840058 2.202992 3.056606 2.374614 23 H 5.067239 5.685944 2.142852 2.357917 2.630228 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.748320 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 0.756569 -1.177736 0.699679 2 1 0 0.458098 -2.029887 1.273833 3 6 0 1.279568 0.959367 -0.622988 4 1 0 1.552862 1.858169 -1.135206 5 6 0 0.934790 0.069530 1.589079 6 1 0 0.939004 0.034087 2.658483 7 6 0 1.125154 1.201434 0.889102 8 1 0 1.132774 2.173957 1.335241 9 6 0 -0.244673 -0.961823 -0.462022 10 1 0 -0.002193 -1.728407 -1.168034 11 6 0 -0.099534 0.455278 -0.987588 12 1 0 -0.305571 0.490670 -2.036967 13 6 0 -1.734225 -0.953411 -0.082574 14 8 0 -2.447551 -1.989696 -0.053422 15 6 0 -1.151357 1.237752 -0.212171 16 8 0 -1.068419 2.465075 0.053103 17 8 0 -2.244316 0.382328 0.211312 18 6 0 2.151106 -1.303346 0.109929 19 1 0 2.819638 -1.157049 0.932463 20 1 0 2.365938 -2.242060 -0.356507 21 6 0 2.284860 -0.174141 -0.965703 22 1 0 1.998305 -0.511105 -1.939994 23 1 0 3.309874 0.132533 -0.979714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2820691 0.9171438 0.6790695 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 833.8300092553 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= 3.45D-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) = -605.657310614 A.U. after 16 cycles NFock= 16 Conv=0.97D-08 -V/T= 2.0028 ********************************************************************** 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 -- -20.55595 -20.48724 -20.48185 -11.37153 -11.37079 Alpha occ. eigenvalues -- -11.23186 -11.22808 -11.21117 -11.20768 -11.19204 Alpha occ. eigenvalues -- -11.19160 -11.18945 -11.18691 -1.47271 -1.40189 Alpha occ. eigenvalues -- -1.36321 -1.22277 -1.09538 -1.06887 -1.03961 Alpha occ. eigenvalues -- -0.93232 -0.87976 -0.84240 -0.81993 -0.79544 Alpha occ. eigenvalues -- -0.74802 -0.72573 -0.68149 -0.67767 -0.65077 Alpha occ. eigenvalues -- -0.64375 -0.62159 -0.61054 -0.59695 -0.58747 Alpha occ. eigenvalues -- -0.58108 -0.56714 -0.54995 -0.53880 -0.52583 Alpha occ. eigenvalues -- -0.49326 -0.47426 -0.46178 -0.45268 -0.44231 Alpha occ. eigenvalues -- -0.43940 -0.36158 Alpha virt. eigenvalues -- 0.12596 0.13157 0.15917 0.22705 0.27215 Alpha virt. eigenvalues -- 0.27670 0.29271 0.30395 0.30740 0.31647 Alpha virt. eigenvalues -- 0.33478 0.33933 0.34428 0.35500 0.36535 Alpha virt. eigenvalues -- 0.37304 0.38182 0.40445 0.42739 0.43152 Alpha virt. eigenvalues -- 0.44776 0.46631 0.50332 0.55524 0.56474 Alpha virt. eigenvalues -- 0.60023 0.63462 0.66009 0.86217 0.89233 Alpha virt. eigenvalues -- 0.91873 0.92728 0.96198 0.97256 0.98538 Alpha virt. eigenvalues -- 0.98997 0.99724 1.00551 1.00743 1.03359 Alpha virt. eigenvalues -- 1.03814 1.05450 1.06113 1.06933 1.11216 Alpha virt. eigenvalues -- 1.13688 1.15246 1.18519 1.20225 1.20893 Alpha virt. eigenvalues -- 1.24910 1.25782 1.27951 1.30280 1.31717 Alpha virt. eigenvalues -- 1.32885 1.36008 1.37248 1.38352 1.39302 Alpha virt. eigenvalues -- 1.42048 1.44768 1.45632 1.51985 1.55397 Alpha virt. eigenvalues -- 1.57767 1.66545 1.71294 1.73852 1.75859 Alpha virt. eigenvalues -- 1.86289 1.90328 1.92831 1.94197 1.95465 Alpha virt. eigenvalues -- 1.96597 2.00950 2.04235 2.08799 2.20577 Alpha virt. eigenvalues -- 2.21743 2.30970 2.42640 2.57025 2.69680 Alpha virt. eigenvalues -- 2.81770 3.31089 3.45429 3.62046 3.77008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.726429 0.410603 -0.070060 -0.000293 0.289972 -0.023986 2 H 0.410603 0.427019 -0.000631 0.000006 -0.030639 -0.001572 3 C -0.070060 -0.000631 5.726344 0.412129 -0.104637 0.002811 4 H -0.000293 0.000006 0.412129 0.419355 0.002980 -0.000033 5 C 0.289972 -0.030639 -0.104637 0.002980 5.449583 0.403080 6 H -0.023986 -0.001572 0.002811 -0.000033 0.403080 0.404699 7 C -0.101340 0.002962 0.278989 -0.030761 0.451327 -0.034077 8 H 0.002461 -0.000031 -0.021721 -0.001459 -0.032832 -0.001118 9 C 0.188678 -0.043868 -0.053802 0.003342 -0.083803 0.000952 10 H -0.041024 -0.000913 0.002625 -0.000044 0.003719 -0.000007 11 C -0.058800 0.003748 0.136654 -0.034598 0.005849 -0.000287 12 H 0.003025 -0.000035 -0.023436 -0.002273 -0.000149 0.000003 13 C -0.051654 -0.000278 0.006157 -0.000072 0.003367 0.000031 14 O -0.000286 0.001148 -0.000024 0.000000 -0.000024 0.000000 15 C 0.009721 -0.000119 -0.066675 0.000216 -0.005934 -0.000107 16 O 0.000051 0.000001 0.006818 0.001589 -0.002174 -0.000019 17 O 0.000206 0.000021 0.002286 0.000010 0.000992 0.000020 18 C 0.230488 -0.026409 -0.066497 0.002467 -0.160665 0.000984 19 H -0.059429 -0.000912 0.001459 -0.000057 -0.006988 0.000522 20 H -0.037647 -0.002579 0.004125 -0.000033 0.005988 -0.000018 21 C -0.073132 0.003407 0.235005 -0.030054 0.006452 0.000030 22 H 0.001297 -0.000083 -0.060491 -0.000790 -0.000228 0.000000 23 H 0.004098 -0.000035 -0.031589 -0.002056 0.000179 0.000000 7 8 9 10 11 12 1 C -0.101340 0.002461 0.188678 -0.041024 -0.058800 0.003025 2 H 0.002962 -0.000031 -0.043868 -0.000913 0.003748 -0.000035 3 C 0.278989 -0.021721 -0.053802 0.002625 0.136654 -0.023436 4 H -0.030761 -0.001459 0.003342 -0.000044 -0.034598 -0.002273 5 C 0.451327 -0.032832 -0.083803 0.003719 0.005849 -0.000149 6 H -0.034077 -0.001118 0.000952 -0.000007 -0.000287 0.000003 7 C 5.465415 0.398503 0.007951 -0.000380 -0.140979 0.005355 8 H 0.398503 0.381900 0.000025 0.000001 0.001538 -0.000031 9 C 0.007951 0.000025 6.131752 0.395504 0.040952 -0.037340 10 H -0.000380 0.000001 0.395504 0.396289 -0.032056 -0.001683 11 C -0.140979 0.001538 0.040952 -0.032056 6.313370 0.389683 12 H 0.005355 -0.000031 -0.037340 -0.001683 0.389683 0.392924 13 C 0.000678 -0.000007 0.148780 -0.023854 -0.093131 0.002391 14 O 0.000001 0.000000 -0.073212 -0.000429 0.002184 0.000040 15 C -0.030217 -0.000254 -0.091118 0.002755 0.116387 -0.028833 16 O -0.004637 0.002362 0.002210 -0.000012 -0.084524 -0.000305 17 O -0.001788 -0.000007 -0.068639 0.000830 -0.076811 0.000317 18 C 0.006614 -0.000088 -0.092574 -0.004841 0.006055 -0.000149 19 H 0.001513 -0.000035 0.005120 0.000112 -0.000220 0.000006 20 H -0.000302 0.000003 0.001378 0.001441 -0.000023 -0.000032 21 C -0.072272 0.000533 -0.025871 0.000578 -0.101294 0.000701 22 H 0.004824 -0.000006 0.000960 0.000266 -0.002946 0.001319 23 H 0.000017 0.000003 0.000008 -0.000040 0.003164 -0.000009 13 14 15 16 17 18 1 C -0.051654 -0.000286 0.009721 0.000051 0.000206 0.230488 2 H -0.000278 0.001148 -0.000119 0.000001 0.000021 -0.026409 3 C 0.006157 -0.000024 -0.066675 0.006818 0.002286 -0.066497 4 H -0.000072 0.000000 0.000216 0.001589 0.000010 0.002467 5 C 0.003367 -0.000024 -0.005934 -0.002174 0.000992 -0.160665 6 H 0.000031 0.000000 -0.000107 -0.000019 0.000020 0.000984 7 C 0.000678 0.000001 -0.030217 -0.004637 -0.001788 0.006614 8 H -0.000007 0.000000 -0.000254 0.002362 -0.000007 -0.000088 9 C 0.148780 -0.073212 -0.091118 0.002210 -0.068639 -0.092574 10 H -0.023854 -0.000429 0.002755 -0.000012 0.000830 -0.004841 11 C -0.093131 0.002184 0.116387 -0.084524 -0.076811 0.006055 12 H 0.002391 0.000040 -0.028833 -0.000305 0.000317 -0.000149 13 C 4.529201 0.517090 -0.096117 -0.000790 0.201143 0.002464 14 O 0.517090 8.142109 -0.000747 -0.000001 -0.030655 -0.000015 15 C -0.096117 -0.000747 4.562681 0.513338 0.202797 -0.000591 16 O -0.000790 -0.000001 0.513338 8.168914 -0.030152 -0.000002 17 O 0.201143 -0.030655 0.202797 -0.030152 8.422832 -0.000017 18 C 0.002464 -0.000015 -0.000591 -0.000002 -0.000017 5.503411 19 H -0.000057 0.000000 0.000011 0.000000 0.000000 0.405239 20 H -0.000046 0.000000 0.000012 0.000000 0.000000 0.387808 21 C -0.000398 0.000000 0.005409 0.000056 -0.000029 0.249119 22 H -0.000040 0.000000 0.000094 -0.000001 0.000000 -0.040913 23 H 0.000003 0.000000 -0.000055 0.000000 0.000000 -0.040932 19 20 21 22 23 1 C -0.059429 -0.037647 -0.073132 0.001297 0.004098 2 H -0.000912 -0.002579 0.003407 -0.000083 -0.000035 3 C 0.001459 0.004125 0.235005 -0.060491 -0.031589 4 H -0.000057 -0.000033 -0.030054 -0.000790 -0.002056 5 C -0.006988 0.005988 0.006452 -0.000228 0.000179 6 H 0.000522 -0.000018 0.000030 0.000000 0.000000 7 C 0.001513 -0.000302 -0.072272 0.004824 0.000017 8 H -0.000035 0.000003 0.000533 -0.000006 0.000003 9 C 0.005120 0.001378 -0.025871 0.000960 0.000008 10 H 0.000112 0.001441 0.000578 0.000266 -0.000040 11 C -0.000220 -0.000023 -0.101294 -0.002946 0.003164 12 H 0.000006 -0.000032 0.000701 0.001319 -0.000009 13 C -0.000057 -0.000046 -0.000398 -0.000040 0.000003 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000011 0.000012 0.005409 0.000094 -0.000055 16 O 0.000000 0.000000 0.000056 -0.000001 0.000000 17 O 0.000000 0.000000 -0.000029 0.000000 0.000000 18 C 0.405239 0.387808 0.249119 -0.040913 -0.040932 19 H 0.465312 -0.020936 -0.035982 0.002107 -0.003454 20 H -0.020936 0.486494 -0.044232 -0.002087 0.000817 21 C -0.035982 -0.044232 5.482108 0.392536 0.398970 22 H 0.002107 -0.002087 0.392536 0.506017 -0.021546 23 H -0.003454 0.000817 0.398970 -0.021546 0.453665 Mulliken charges: 1 1 C -0.349379 2 H 0.259192 3 C -0.315838 4 H 0.260428 5 C -0.195414 6 H 0.248093 7 C -0.207395 8 H 0.270259 9 C -0.357384 10 H 0.301163 11 C -0.393915 12 H 0.298510 13 C 0.855138 14 O -0.557178 15 C 0.907346 16 O -0.572722 17 O -0.623355 18 C -0.360954 19 H 0.246668 20 H 0.219869 21 C -0.391638 22 H 0.219711 23 H 0.238793 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090187 3 C -0.055410 5 C 0.052679 7 C 0.062864 9 C -0.056221 11 C -0.095405 13 C 0.855138 14 O -0.557178 15 C 0.907346 16 O -0.572722 17 O -0.623355 18 C 0.105583 21 C 0.066866 Electronic spatial extent (au): = 1831.8591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5079 Y= -1.2827 Z= -1.7537 Tot= 5.9209 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.6793 YY= -87.2132 ZZ= -70.0631 XY= -2.4733 XZ= 2.1363 YZ= -1.3685 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0275 YY= -5.5613 ZZ= 11.5888 XY= -2.4733 XZ= 2.1363 YZ= -1.3685 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7178 YYY= -8.8832 ZZZ= 1.9403 XYY= 25.1648 XXY= 13.8528 XXZ= -7.0481 XZZ= -6.0905 YZZ= 0.7323 YYZ= -0.4177 XYZ= 2.1971 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1275.4591 YYYY= -856.9964 ZZZZ= -331.1303 XXXY= -38.3453 XXXZ= -0.5760 YYYX= 1.6762 YYYZ= 2.5578 ZZZX= 6.5173 ZZZY= 0.3797 XXYY= -379.7601 XXZZ= -256.2748 YYZZ= -176.7375 XXYZ= -7.1129 YYXZ= 0.7654 ZZXY= 2.8092 N-N= 8.338300092553D+02 E-N=-3.084407764037D+03 KE= 6.039781615727D+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 -0.020866765 -0.012962700 0.021222441 2 1 -0.006908443 0.004490721 -0.002750891 3 6 -0.009514388 -0.021860545 0.016823858 4 1 0.007152242 -0.002116744 0.005042492 5 6 0.037200872 -0.003210881 0.015141539 6 1 -0.000094253 0.007732789 0.004789187 7 6 -0.035713796 0.006796383 -0.030178262 8 1 0.001359845 -0.004162681 -0.007543474 9 6 0.000060369 -0.005914215 0.027304791 10 1 0.007976217 0.013827306 0.004602545 11 6 0.000585877 0.006366004 0.000546715 12 1 0.011486717 0.002659231 0.000753046 13 6 -0.040425048 0.107948699 -0.000029187 14 8 0.030402238 -0.105313945 0.018983272 15 6 0.025253584 -0.067236379 0.075421829 16 8 -0.020109296 0.097977296 -0.049375107 17 8 0.006886117 -0.024368466 -0.075644629 18 6 0.021909994 0.004442824 -0.010904461 19 1 -0.000709300 -0.008409078 -0.009664657 20 1 -0.003247761 0.010641024 -0.006345293 21 6 -0.023281855 -0.003014412 0.013033749 22 1 0.003165981 0.006157502 -0.012150290 23 1 0.007430851 -0.010469732 0.000920790 ------------------------------------------------------------------- Cartesian Forces: Max 0.107948699 RMS 0.030611715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110148816 RMS 0.015158512 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00425 0.00496 0.00591 0.00734 0.00792 Eigenvalues --- 0.00879 0.01348 0.01600 0.02166 0.02704 Eigenvalues --- 0.03225 0.03852 0.04203 0.04290 0.04460 Eigenvalues --- 0.04989 0.05053 0.05203 0.05281 0.05425 Eigenvalues --- 0.05736 0.06533 0.06972 0.07258 0.07474 Eigenvalues --- 0.07708 0.08245 0.08997 0.09428 0.11051 Eigenvalues --- 0.12048 0.15646 0.15988 0.15991 0.18009 Eigenvalues --- 0.20816 0.23788 0.24751 0.24990 0.24994 Eigenvalues --- 0.25420 0.26137 0.26569 0.27955 0.28028 Eigenvalues --- 0.29076 0.29316 0.29697 0.35376 0.36720 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.50415 0.80209 0.80209 RFO step: Lambda=-7.49812624D-02 EMin= 4.25065506D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.830 Iteration 1 RMS(Cart)= 0.05040049 RMS(Int)= 0.00192994 Iteration 2 RMS(Cart)= 0.00227204 RMS(Int)= 0.00048509 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00048507 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00823 0.00000 0.01527 0.01527 2.03728 R2 2.91439 -0.00491 0.00000 -0.01841 -0.01835 2.89604 R3 2.92673 0.00907 0.00000 0.01783 0.01784 2.94456 R4 2.87109 0.01952 0.00000 0.04797 0.04784 2.91893 R5 2.02201 0.00712 0.00000 0.01321 0.01321 2.03522 R6 2.90849 -0.00228 0.00000 -0.00997 -0.01002 2.89847 R7 2.85903 0.02019 0.00000 0.05345 0.05341 2.91244 R8 2.93541 0.00529 0.00000 0.01136 0.01162 2.94703 R9 2.02201 0.00041 0.00000 0.00075 0.00075 2.02276 R10 2.54055 -0.02098 0.00000 -0.03457 -0.03455 2.50600 R11 2.02201 -0.00188 0.00000 -0.00349 -0.00349 2.01852 R12 2.02201 0.00515 0.00000 0.00954 0.00954 2.03155 R13 2.86931 0.01268 0.00000 0.03881 0.03760 2.90692 R14 2.90478 -0.01422 0.00000 -0.03704 -0.03757 2.86722 R15 2.02201 0.01121 0.00000 0.02080 0.02080 2.04281 R16 2.87826 -0.00464 0.00000 -0.00731 -0.00772 2.87055 R17 2.37803 -0.11015 0.00000 -0.10418 -0.10418 2.27385 R18 2.75846 -0.04298 0.00000 -0.08333 -0.08233 2.67612 R19 2.37803 -0.11005 0.00000 -0.10409 -0.10409 2.27394 R20 2.74215 -0.04158 0.00000 -0.07478 -0.07370 2.66845 R21 2.02201 0.00690 0.00000 0.01280 0.01280 2.03481 R22 2.02201 0.01147 0.00000 0.02127 0.02127 2.04328 R23 2.95788 -0.00444 0.00000 -0.00649 -0.00639 2.95149 R24 2.02201 0.01018 0.00000 0.01888 0.01888 2.04089 R25 2.02201 0.00804 0.00000 0.01491 0.01491 2.03692 A1 1.94644 0.00265 0.00000 0.00688 0.00697 1.95340 A2 1.91048 -0.00233 0.00000 -0.00371 -0.00365 1.90682 A3 1.98066 0.00115 0.00000 0.00292 0.00278 1.98344 A4 1.97636 0.00252 0.00000 0.00231 0.00232 1.97867 A5 1.75651 -0.00056 0.00000 0.02042 0.02008 1.77659 A6 1.88994 -0.00331 0.00000 -0.02823 -0.02836 1.86158 A7 1.94316 0.00383 0.00000 0.01183 0.01179 1.95495 A8 1.97941 -0.00125 0.00000 -0.00421 -0.00436 1.97505 A9 1.91989 0.00186 0.00000 0.00793 0.00783 1.92773 A10 1.76982 0.00560 0.00000 0.04278 0.04190 1.81172 A11 1.97845 -0.00666 0.00000 -0.03147 -0.03093 1.94751 A12 1.86881 -0.00370 0.00000 -0.02742 -0.02736 1.84145 A13 2.15321 -0.00769 0.00000 -0.02536 -0.02501 2.12820 A14 1.97906 0.00682 0.00000 0.01945 0.01811 1.99716 A15 2.15041 0.00072 0.00000 0.00477 0.00513 2.15554 A16 1.97502 0.00534 0.00000 0.01757 0.01603 1.99106 A17 2.15540 -0.00666 0.00000 -0.02353 -0.02322 2.13218 A18 2.15215 0.00112 0.00000 0.00446 0.00474 2.15689 A19 1.82197 0.00294 0.00000 0.01554 0.01517 1.83714 A20 1.90493 -0.00348 0.00000 -0.00029 -0.00017 1.90476 A21 2.02870 0.00180 0.00000 -0.00930 -0.00939 2.01930 A22 2.00270 0.00282 0.00000 0.00226 0.00247 2.00516 A23 1.96752 -0.00827 0.00000 -0.04208 -0.04154 1.92598 A24 1.74464 0.00426 0.00000 0.03380 0.03309 1.77773 A25 1.89092 -0.00186 0.00000 -0.00515 -0.00573 1.88519 A26 1.98324 0.00308 0.00000 0.01426 0.01443 1.99767 A27 1.91307 0.00720 0.00000 0.03656 0.03802 1.95110 A28 1.93043 0.00232 0.00000 0.00379 0.00411 1.93454 A29 1.81032 -0.00616 0.00000 -0.01388 -0.01501 1.79531 A30 1.92764 -0.00528 0.00000 -0.03725 -0.03796 1.88968 A31 2.15377 0.02700 0.00000 0.07167 0.07174 2.22552 A32 1.97505 -0.01723 0.00000 -0.04994 -0.05081 1.92424 A33 2.15413 -0.00987 0.00000 -0.02248 -0.02225 2.13187 A34 2.16863 0.02649 0.00000 0.06519 0.06531 2.23394 A35 1.94536 -0.01526 0.00000 -0.03405 -0.03431 1.91105 A36 2.16889 -0.01127 0.00000 -0.03096 -0.03084 2.13805 A37 1.79003 0.03751 0.00000 0.09520 0.09674 1.88677 A38 1.83774 0.00459 0.00000 0.02334 0.02337 1.86111 A39 2.01090 -0.00118 0.00000 -0.00784 -0.00767 2.00323 A40 1.86037 -0.00196 0.00000 -0.00305 -0.00376 1.85661 A41 1.90668 -0.00158 0.00000 -0.00805 -0.00797 1.89871 A42 1.95653 -0.00798 0.00000 -0.03516 -0.03495 1.92158 A43 1.89250 0.00743 0.00000 0.02811 0.02851 1.92101 A44 1.89602 0.00370 0.00000 0.01734 0.01698 1.91299 A45 1.83110 0.00236 0.00000 0.01608 0.01625 1.84735 A46 1.99732 -0.00492 0.00000 -0.02605 -0.02612 1.97120 A47 1.95590 -0.00295 0.00000 -0.02492 -0.02485 1.93104 A48 1.87300 0.00261 0.00000 0.02579 0.02609 1.89909 A49 1.91228 -0.00103 0.00000 -0.01034 -0.01026 1.90202 D1 0.18694 -0.00283 0.00000 -0.01972 -0.01969 0.16725 D2 -2.98790 -0.00744 0.00000 -0.05697 -0.05659 -3.04449 D3 2.35104 -0.00192 0.00000 -0.01750 -0.01728 2.33376 D4 -0.82380 -0.00654 0.00000 -0.05475 -0.05418 -0.87798 D5 -1.91897 -0.00505 0.00000 -0.03787 -0.03802 -1.95699 D6 1.18937 -0.00966 0.00000 -0.07512 -0.07492 1.11446 D7 -1.30929 0.00228 0.00000 0.01654 0.01649 -1.29280 D8 2.82488 -0.00092 0.00000 0.00498 0.00468 2.82955 D9 0.86946 -0.00495 0.00000 -0.03187 -0.03130 0.83816 D10 2.79027 -0.00124 0.00000 0.00869 0.00847 2.79874 D11 0.64126 -0.00444 0.00000 -0.00287 -0.00334 0.63791 D12 -1.31416 -0.00847 0.00000 -0.03972 -0.03932 -1.35348 D13 0.85815 0.00007 0.00000 -0.00061 -0.00027 0.85788 D14 -1.29086 -0.00313 0.00000 -0.01217 -0.01209 -1.30295 D15 3.03691 -0.00716 0.00000 -0.04902 -0.04806 2.98884 D16 -1.30261 -0.00323 0.00000 -0.01196 -0.01199 -1.31459 D17 0.79929 -0.00266 0.00000 -0.01022 -0.01009 0.78919 D18 2.89944 0.00461 0.00000 0.01835 0.01856 2.91800 D19 0.77870 0.00009 0.00000 0.00983 0.01004 0.78874 D20 2.88060 0.00065 0.00000 0.01157 0.01193 2.89253 D21 -1.30244 0.00792 0.00000 0.04014 0.04059 -1.26185 D22 2.85571 0.00134 0.00000 0.01104 0.01069 2.86640 D23 -1.32558 0.00190 0.00000 0.01278 0.01259 -1.31299 D24 0.77457 0.00918 0.00000 0.04135 0.04124 0.81581 D25 -3.01502 -0.00799 0.00000 -0.06016 -0.05995 -3.07497 D26 0.16308 -0.00228 0.00000 -0.01540 -0.01525 0.14783 D27 1.15761 -0.01155 0.00000 -0.08543 -0.08611 1.07150 D28 -1.94748 -0.00584 0.00000 -0.04067 -0.04141 -1.98889 D29 -0.83934 -0.00761 0.00000 -0.06451 -0.06414 -0.90349 D30 2.33875 -0.00191 0.00000 -0.01975 -0.01944 2.31931 D31 2.91637 0.00285 0.00000 0.01241 0.01289 2.92926 D32 0.76350 -0.00087 0.00000 0.00158 0.00191 0.76541 D33 -1.40249 -0.00172 0.00000 0.01192 0.01145 -1.39105 D34 -1.28190 0.01023 0.00000 0.05062 0.05133 -1.23057 D35 2.84841 0.00651 0.00000 0.03979 0.04035 2.88876 D36 0.68242 0.00566 0.00000 0.05013 0.04989 0.73231 D37 0.79530 0.00388 0.00000 0.02418 0.02438 0.81968 D38 -1.35757 0.00016 0.00000 0.01335 0.01340 -1.34417 D39 2.75962 -0.00069 0.00000 0.02369 0.02294 2.78256 D40 2.82983 -0.00038 0.00000 0.01078 0.01071 2.84054 D41 -1.35888 -0.00068 0.00000 -0.00090 -0.00078 -1.35966 D42 0.73748 -0.00316 0.00000 -0.01766 -0.01745 0.72003 D43 0.64163 -0.00190 0.00000 0.01257 0.01224 0.65387 D44 2.73611 -0.00220 0.00000 0.00089 0.00075 2.73686 D45 -1.45072 -0.00468 0.00000 -0.01586 -0.01592 -1.46664 D46 -1.29522 -0.00316 0.00000 -0.00713 -0.00724 -1.30246 D47 0.79926 -0.00346 0.00000 -0.01881 -0.01873 0.78053 D48 2.89562 -0.00595 0.00000 -0.03557 -0.03540 2.86022 D49 -0.11443 0.00968 0.00000 0.08742 0.08819 -0.02624 D50 2.99074 0.00380 0.00000 0.04207 0.04210 3.03284 D51 2.99398 0.00489 0.00000 0.04957 0.04998 3.04397 D52 -0.18404 -0.00099 0.00000 0.00423 0.00390 -0.18014 D53 0.39745 -0.00256 0.00000 -0.01700 -0.01711 0.38034 D54 2.58184 0.00159 0.00000 -0.00005 -0.00010 2.58174 D55 -1.63447 -0.00693 0.00000 -0.04963 -0.05055 -1.68501 D56 -1.63978 -0.00562 0.00000 -0.03784 -0.03779 -1.67758 D57 0.54461 -0.00147 0.00000 -0.02089 -0.02078 0.52383 D58 2.61149 -0.00999 0.00000 -0.07047 -0.07123 2.54026 D59 2.53402 0.00023 0.00000 -0.01008 -0.01028 2.52374 D60 -1.56477 0.00438 0.00000 0.00688 0.00673 -1.55804 D61 0.50211 -0.00414 0.00000 -0.04271 -0.04372 0.45839 D62 -1.55866 0.00181 0.00000 0.03007 0.02900 -1.52966 D63 1.60547 0.00657 0.00000 0.06673 0.06586 1.67132 D64 0.54371 0.00042 0.00000 0.00953 0.00955 0.55326 D65 -2.57535 0.00518 0.00000 0.04620 0.04641 -2.52894 D66 2.67825 0.00244 0.00000 0.01282 0.01209 2.69035 D67 -0.44080 0.00719 0.00000 0.04949 0.04895 -0.39185 D68 0.63951 0.00860 0.00000 0.05883 0.05916 0.69867 D69 -2.47657 0.01016 0.00000 0.05175 0.05186 -2.42471 D70 2.65578 0.00649 0.00000 0.06193 0.06139 2.71717 D71 -0.46030 0.00804 0.00000 0.05485 0.05409 -0.40621 D72 -1.55860 0.00322 0.00000 0.04073 0.04104 -1.51756 D73 1.60850 0.00478 0.00000 0.03365 0.03374 1.64225 D74 0.17142 -0.00315 0.00000 -0.02222 -0.02192 0.14950 D75 -2.94763 0.00106 0.00000 0.01305 0.01117 -2.93646 D76 0.18139 -0.00024 0.00000 -0.01242 -0.01255 0.16884 D77 -2.93469 0.00067 0.00000 -0.02117 -0.02105 -2.95574 D78 0.41449 -0.00231 0.00000 -0.02025 -0.02064 0.39385 D79 -1.60053 -0.00577 0.00000 -0.03631 -0.03637 -1.63690 D80 2.58262 -0.00444 0.00000 -0.02545 -0.02545 2.55717 D81 -1.58761 -0.00255 0.00000 -0.02827 -0.02855 -1.61616 D82 2.68055 -0.00601 0.00000 -0.04433 -0.04428 2.63627 D83 0.58052 -0.00467 0.00000 -0.03348 -0.03336 0.54716 D84 2.58921 -0.00054 0.00000 -0.01496 -0.01517 2.57404 D85 0.57419 -0.00400 0.00000 -0.03101 -0.03090 0.54329 D86 -1.52584 -0.00267 0.00000 -0.02016 -0.01999 -1.54582 Item Value Threshold Converged? Maximum Force 0.110149 0.000450 NO RMS Force 0.015159 0.000300 NO Maximum Displacement 0.335364 0.001800 NO RMS Displacement 0.050131 0.001200 NO Predicted change in Energy=-4.389555D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360655 1.544796 -0.118198 2 1 0 -0.465462 2.237336 -0.131487 3 6 0 2.354938 -0.082195 0.132716 4 1 0 3.145055 -0.808602 0.221914 5 6 0 0.081293 0.338199 0.784407 6 1 0 -0.887577 0.154883 1.200867 7 6 0 1.108617 -0.487728 0.929451 8 1 0 1.107681 -1.319893 1.599118 9 6 0 1.665622 2.308846 0.257654 10 1 0 1.924905 2.874362 -0.619099 11 6 0 2.729890 1.295627 0.712632 12 1 0 3.721921 1.636347 0.451175 13 6 0 1.568550 3.222388 1.465178 14 8 0 1.224686 4.375289 1.485984 15 6 0 2.599697 1.324901 2.225787 16 8 0 2.901290 0.465319 3.011999 17 8 0 2.024642 2.551032 2.625661 18 6 0 0.621826 0.865900 -1.480832 19 1 0 -0.148710 0.124698 -1.608632 20 1 0 0.606341 1.534408 -2.330524 21 6 0 2.017920 0.174805 -1.368089 22 1 0 2.796091 0.826118 -1.737717 23 1 0 2.007376 -0.727989 -1.956899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078080 0.000000 3 C 2.585966 3.661240 0.000000 4 H 3.661563 4.736925 1.076991 0.000000 5 C 1.532519 2.178193 2.402268 3.319365 0.000000 6 H 2.286892 2.507979 3.422142 4.260138 1.070399 7 C 2.405861 3.321037 1.533806 2.179599 1.326117 8 H 3.422523 4.257188 2.288642 2.511773 2.113408 9 C 1.558197 2.167501 2.491555 3.450867 2.582831 10 H 2.113179 2.521392 3.080809 3.969924 3.435238 11 C 2.523022 3.436514 1.541197 2.200215 2.817248 12 H 3.410378 4.270229 2.218884 2.522520 3.879484 13 C 2.603921 2.767105 3.648854 4.503327 3.315710 14 O 3.366250 3.169172 4.793534 5.670839 4.254134 15 C 3.248989 3.972968 2.533925 2.977374 3.064884 16 O 4.173516 4.935238 2.981367 3.076828 3.595930 17 O 3.363054 3.728390 3.641121 4.280241 3.473248 18 C 1.544630 2.209924 2.550705 3.474189 2.387876 19 H 2.120737 2.597216 3.056689 3.882118 2.413528 20 H 2.225950 2.545316 3.426156 4.295312 3.377778 21 C 2.487093 3.456936 1.559501 2.183033 2.900079 22 H 3.011758 3.899902 2.125598 2.575702 3.737552 23 H 3.355304 4.270855 2.214574 2.459276 3.515865 6 7 8 9 10 6 H 0.000000 7 C 2.114570 0.000000 8 H 2.512892 1.068154 0.000000 9 C 3.471028 2.929572 3.908781 0.000000 10 H 4.314846 3.790512 4.814574 1.075050 0.000000 11 C 3.824361 2.419895 3.202868 1.538273 2.216735 12 H 4.899413 3.401441 4.109912 2.172112 2.430522 13 C 3.938528 3.776705 4.567566 1.517266 2.142971 14 O 4.728083 4.896135 5.697507 2.444055 2.678519 15 C 3.818440 2.681311 3.100607 2.390437 3.309011 16 O 4.210948 2.908433 2.898319 3.537214 4.465613 17 O 4.031450 3.598652 4.108366 2.407282 3.262356 18 C 3.158378 2.806909 3.807865 2.488762 2.544507 19 H 2.905189 2.897896 3.735642 3.397842 3.583254 20 H 4.074997 3.868947 4.882669 2.901809 2.542255 21 C 3.878382 2.558217 3.444847 2.705788 2.803078 22 H 4.759752 3.418705 4.311677 2.730925 2.491099 23 H 4.373980 3.032574 3.715515 3.774044 3.843624 11 12 13 14 15 11 C 0.000000 12 H 1.081006 0.000000 13 C 2.372224 2.860199 0.000000 14 O 3.513977 3.848223 1.203269 0.000000 15 C 1.519028 2.122647 2.289596 3.426782 0.000000 16 O 2.450690 2.933012 3.430785 4.519690 1.203316 17 O 2.394389 2.906165 1.416143 2.294931 1.412085 18 C 3.072439 3.733206 3.889511 4.634787 4.226308 19 H 3.878877 4.637853 4.689667 5.434187 4.867956 20 H 3.718504 4.177927 4.264091 4.797779 4.977683 21 C 2.468308 2.889541 4.185344 5.139944 3.818001 22 H 2.495803 2.510953 4.184197 5.045610 3.999590 23 H 3.426871 3.785310 5.244870 6.205602 4.696814 16 17 18 19 20 16 O 0.000000 17 O 2.295205 0.000000 18 C 5.053905 4.655196 0.000000 19 H 5.546960 5.342266 1.076773 0.000000 20 H 5.912047 5.254415 1.081258 1.754570 0.000000 21 C 4.477713 4.647208 1.561859 2.180518 2.183428 22 H 4.764562 4.754948 2.189748 3.029935 2.376573 23 H 5.187775 5.634903 2.164918 2.344584 2.687180 21 22 23 21 C 0.000000 22 H 1.079992 0.000000 23 H 1.077889 1.756519 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 0.791123 -1.170379 0.682143 2 1 0 0.509519 -2.051299 1.236160 3 6 0 1.280811 1.037930 -0.571173 4 1 0 1.535472 1.966756 -1.053188 5 6 0 0.964434 0.048441 1.594862 6 1 0 0.962976 -0.038326 2.661738 7 6 0 1.197153 1.185427 0.953231 8 1 0 1.245207 2.137078 1.435936 9 6 0 -0.232028 -0.939177 -0.470109 10 1 0 -0.004078 -1.689311 -1.205684 11 6 0 -0.112756 0.511828 -0.966743 12 1 0 -0.332023 0.575935 -2.023335 13 6 0 -1.695196 -1.014385 -0.075675 14 8 0 -2.393431 -1.993458 -0.033954 15 6 0 -1.220029 1.221527 -0.206666 16 8 0 -1.297943 2.390251 0.068989 17 8 0 -2.200365 0.282994 0.183309 18 6 0 2.184508 -1.272045 0.023338 19 1 0 2.907806 -1.149394 0.811525 20 1 0 2.378356 -2.206526 -0.484882 21 6 0 2.282667 -0.083286 -0.984938 22 1 0 1.982254 -0.396970 -1.973744 23 1 0 3.304308 0.258477 -1.020894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2984792 0.9042800 0.6773232 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 835.0012113647 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= 3.44D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-4 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 -0.011742 -0.004449 -0.015089 Ang= -2.25 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) = -605.699506709 A.U. after 14 cycles NFock= 14 Conv=0.77D-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 -0.013045995 -0.007962469 0.006857438 2 1 -0.002364816 0.000021068 -0.003213722 3 6 -0.005443058 -0.006285183 0.011188387 4 1 0.002751695 0.001354166 0.003615125 5 6 0.015859931 0.004259446 0.005768538 6 1 0.000499272 0.005453303 0.004552223 7 6 -0.006497069 0.006732953 -0.012343156 8 1 0.000212926 -0.005239147 -0.004803846 9 6 0.000835416 -0.007313937 0.011243755 10 1 0.006098817 0.006588829 0.003485893 11 6 -0.004204546 0.004066446 -0.002783778 12 1 0.003003797 -0.002046376 -0.002767268 13 6 -0.007946040 0.030304890 0.005389670 14 8 0.004199233 -0.027219142 0.005631412 15 6 0.004074209 -0.015875056 0.027702986 16 8 -0.004200100 0.025427084 -0.015763811 17 8 0.001503147 -0.011736631 -0.034502287 18 6 0.011233509 0.001469568 -0.003499305 19 1 -0.000829904 -0.001812020 -0.005646577 20 1 -0.000460857 0.004904692 0.001352689 21 6 -0.009790864 -0.001079163 0.003706463 22 1 0.000424538 0.000088947 -0.007271507 23 1 0.004086759 -0.004102269 0.002100678 ------------------------------------------------------------------- Cartesian Forces: Max 0.034502287 RMS 0.010056331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029516009 RMS 0.004824653 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.22D-02 DEPred=-4.39D-02 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 4.47D-01 DXNew= 5.0454D-01 1.3397D+00 Trust test= 9.61D-01 RLast= 4.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00414 0.00492 0.00586 0.00746 0.00791 Eigenvalues --- 0.00899 0.01391 0.01641 0.02150 0.02782 Eigenvalues --- 0.03225 0.03788 0.04239 0.04388 0.04503 Eigenvalues --- 0.04916 0.05031 0.05138 0.05280 0.05479 Eigenvalues --- 0.05994 0.06578 0.07175 0.07255 0.07646 Eigenvalues --- 0.07837 0.08436 0.08926 0.09374 0.11073 Eigenvalues --- 0.12135 0.15705 0.15956 0.16114 0.18101 Eigenvalues --- 0.20553 0.23612 0.24603 0.24954 0.25277 Eigenvalues --- 0.25551 0.25916 0.26596 0.27960 0.28231 Eigenvalues --- 0.28973 0.29388 0.30335 0.33541 0.36764 Eigenvalues --- 0.37202 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37434 Eigenvalues --- 0.50436 0.75706 0.80265 RFO step: Lambda=-1.08443207D-02 EMin= 4.13985598D-03 Quartic linear search produced a step of 0.47520. Iteration 1 RMS(Cart)= 0.06638721 RMS(Int)= 0.00349557 Iteration 2 RMS(Cart)= 0.00355522 RMS(Int)= 0.00099540 Iteration 3 RMS(Cart)= 0.00000753 RMS(Int)= 0.00099537 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00099537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03728 0.00187 0.00726 -0.00273 0.00453 2.04180 R2 2.89604 -0.00632 -0.00872 -0.02118 -0.03048 2.86557 R3 2.94456 0.00167 0.00848 -0.00877 -0.00057 2.94400 R4 2.91893 0.00625 0.02273 0.00528 0.02786 2.94679 R5 2.03522 0.00140 0.00628 -0.00315 0.00313 2.03834 R6 2.89847 -0.00654 -0.00476 -0.02786 -0.03174 2.86673 R7 2.91244 0.00019 0.02538 -0.02397 0.00139 2.91383 R8 2.94703 0.00305 0.00552 -0.00185 0.00398 2.95101 R9 2.02276 0.00039 0.00036 0.00097 0.00133 2.02409 R10 2.50600 -0.00536 -0.01642 0.00469 -0.01140 2.49460 R11 2.01852 0.00107 -0.00166 0.00628 0.00462 2.02314 R12 2.03155 0.00209 0.00454 0.00180 0.00634 2.03789 R13 2.90692 0.00012 0.01787 -0.01156 0.00452 2.91143 R14 2.86722 -0.00462 -0.01785 -0.00020 -0.01785 2.84936 R15 2.04281 0.00278 0.00988 -0.00281 0.00707 2.04988 R16 2.87055 -0.00212 -0.00367 -0.00065 -0.00542 2.86512 R17 2.27385 -0.02718 -0.04951 0.01192 -0.03758 2.23626 R18 2.67612 -0.01791 -0.03912 -0.02055 -0.05802 2.61811 R19 2.27394 -0.02952 -0.04946 0.00771 -0.04175 2.23219 R20 2.66845 -0.01634 -0.03502 -0.01484 -0.04897 2.61948 R21 2.03481 0.00251 0.00608 0.00129 0.00738 2.04218 R22 2.04328 0.00198 0.01011 -0.00616 0.00395 2.04724 R23 2.95149 -0.00150 -0.00304 -0.00667 -0.00977 2.94172 R24 2.04089 0.00285 0.00897 -0.00133 0.00764 2.04853 R25 2.03692 0.00225 0.00708 -0.00105 0.00603 2.04295 A1 1.95340 0.00142 0.00331 0.00871 0.01261 1.96601 A2 1.90682 0.00030 -0.00174 0.00643 0.00429 1.91111 A3 1.98344 -0.00021 0.00132 -0.01523 -0.01432 1.96912 A4 1.97867 -0.00255 0.00110 -0.04968 -0.04867 1.93001 A5 1.77659 0.00199 0.00954 0.04447 0.05253 1.82912 A6 1.86158 -0.00107 -0.01348 0.00508 -0.00729 1.85428 A7 1.95495 0.00139 0.00560 0.00244 0.00835 1.96330 A8 1.97505 -0.00043 -0.00207 -0.01496 -0.01724 1.95781 A9 1.92773 0.00053 0.00372 0.00803 0.01189 1.93961 A10 1.81172 -0.00044 0.01991 -0.01924 -0.00018 1.81154 A11 1.94751 -0.00063 -0.01470 0.00372 -0.01094 1.93658 A12 1.84145 -0.00063 -0.01300 0.01930 0.00661 1.84807 A13 2.12820 -0.00373 -0.01188 -0.01217 -0.02246 2.10574 A14 1.99716 0.00245 0.00860 0.00491 0.00984 2.00700 A15 2.15554 0.00115 0.00244 0.00752 0.01162 2.16716 A16 1.99106 0.00182 0.00762 0.00238 0.00765 1.99871 A17 2.13218 -0.00340 -0.01103 -0.01106 -0.02119 2.11099 A18 2.15689 0.00146 0.00225 0.01001 0.01324 2.17013 A19 1.83714 0.00315 0.00721 0.03500 0.04187 1.87901 A20 1.90476 -0.00146 -0.00008 -0.00842 -0.00956 1.89520 A21 2.01930 -0.00201 -0.00446 -0.03010 -0.03437 1.98494 A22 2.00516 -0.00056 0.00117 -0.01120 -0.00906 1.99611 A23 1.92598 -0.00275 -0.01974 -0.00274 -0.02186 1.90412 A24 1.77773 0.00335 0.01572 0.01365 0.02925 1.80698 A25 1.88519 0.00155 -0.00272 0.02398 0.02073 1.90591 A26 1.99767 0.00013 0.00686 -0.02098 -0.01428 1.98339 A27 1.95110 -0.00021 0.01807 -0.03976 -0.02039 1.93070 A28 1.93454 0.00000 0.00195 0.00472 0.00777 1.94231 A29 1.79531 -0.00215 -0.00713 0.00627 -0.00255 1.79277 A30 1.88968 0.00045 -0.01804 0.02835 0.00979 1.89947 A31 2.22552 0.01122 0.03409 0.01625 0.04591 2.27143 A32 1.92424 -0.01000 -0.02414 -0.01991 -0.04639 1.87785 A33 2.13187 -0.00122 -0.01057 0.01265 -0.00196 2.12991 A34 2.23394 0.00865 0.03104 -0.00187 0.02979 2.26373 A35 1.91105 -0.00775 -0.01631 -0.01021 -0.02780 1.88325 A36 2.13805 -0.00091 -0.01465 0.01202 -0.00198 2.13607 A37 1.88677 0.01783 0.04597 0.02934 0.07766 1.96444 A38 1.86111 0.00124 0.01111 0.00616 0.01772 1.87883 A39 2.00323 -0.00136 -0.00364 -0.03082 -0.03419 1.96904 A40 1.85661 -0.00018 -0.00178 0.02087 0.01754 1.87415 A41 1.89871 -0.00048 -0.00379 -0.00324 -0.00712 1.89159 A42 1.92158 -0.00240 -0.01661 0.00538 -0.01163 1.90994 A43 1.92101 0.00299 0.01355 0.00296 0.01788 1.93889 A44 1.91299 0.00014 0.00807 -0.00632 0.00001 1.91300 A45 1.84735 0.00193 0.00772 0.02166 0.03006 1.87741 A46 1.97120 -0.00216 -0.01241 -0.01576 -0.02784 1.94336 A47 1.93104 -0.00147 -0.01181 -0.00491 -0.01612 1.91493 A48 1.89909 0.00288 0.01240 0.02388 0.03686 1.93595 A49 1.90202 -0.00146 -0.00488 -0.01932 -0.02415 1.87787 D1 0.16725 -0.00189 -0.00936 -0.06825 -0.07710 0.09015 D2 -3.04449 -0.00390 -0.02689 -0.06391 -0.09030 -3.13479 D3 2.33376 -0.00235 -0.00821 -0.09142 -0.09885 2.23491 D4 -0.87798 -0.00435 -0.02574 -0.08708 -0.11205 -0.99003 D5 -1.95699 -0.00354 -0.01807 -0.08126 -0.09995 -2.05695 D6 1.11446 -0.00555 -0.03560 -0.07692 -0.11316 1.00130 D7 -1.29280 0.00110 0.00784 0.04526 0.05346 -1.23934 D8 2.82955 0.00070 0.00222 0.04239 0.04439 2.87395 D9 0.83816 -0.00132 -0.01487 0.04886 0.03432 0.87248 D10 2.79874 0.00088 0.00403 0.06546 0.06872 2.86746 D11 0.63791 0.00048 -0.00159 0.06259 0.05966 0.69757 D12 -1.35348 -0.00154 -0.01869 0.06907 0.04958 -1.30390 D13 0.85788 0.00037 -0.00013 0.03371 0.03422 0.89210 D14 -1.30295 -0.00003 -0.00574 0.03084 0.02516 -1.27779 D15 2.98884 -0.00205 -0.02284 0.03731 0.01508 3.00392 D16 -1.31459 -0.00056 -0.00570 0.04983 0.04435 -1.27024 D17 0.78919 -0.00112 -0.00480 0.03104 0.02672 0.81591 D18 2.91800 0.00169 0.00882 0.03042 0.04005 2.95805 D19 0.78874 0.00229 0.00477 0.08073 0.08610 0.87484 D20 2.89253 0.00174 0.00567 0.06194 0.06847 2.96100 D21 -1.26185 0.00454 0.01929 0.06132 0.08180 -1.18005 D22 2.86640 -0.00008 0.00508 0.04753 0.05239 2.91879 D23 -1.31299 -0.00064 0.00598 0.02874 0.03475 -1.27824 D24 0.81581 0.00217 0.01960 0.02813 0.04808 0.86390 D25 -3.07497 -0.00438 -0.02849 -0.06661 -0.09494 3.11328 D26 0.14783 -0.00283 -0.00725 -0.08474 -0.09181 0.05602 D27 1.07150 -0.00434 -0.04092 -0.03764 -0.07851 0.99299 D28 -1.98889 -0.00279 -0.01968 -0.05576 -0.07538 -2.06427 D29 -0.90349 -0.00311 -0.03048 -0.05136 -0.08132 -0.98481 D30 2.31931 -0.00155 -0.00924 -0.06949 -0.07819 2.24112 D31 2.92926 0.00137 0.00612 0.02932 0.03649 2.96575 D32 0.76541 0.00010 0.00091 0.01943 0.02053 0.78593 D33 -1.39105 -0.00043 0.00544 0.02986 0.03433 -1.35671 D34 -1.23057 0.00253 0.02439 0.01145 0.03709 -1.19348 D35 2.88876 0.00126 0.01918 0.00156 0.02113 2.90989 D36 0.73231 0.00073 0.02371 0.01198 0.03493 0.76725 D37 0.81968 0.00138 0.01158 0.01526 0.02754 0.84721 D38 -1.34417 0.00011 0.00637 0.00537 0.01158 -1.33260 D39 2.78256 -0.00042 0.01090 0.01580 0.02538 2.80794 D40 2.84054 0.00102 0.00509 0.05087 0.05558 2.89612 D41 -1.35966 0.00045 -0.00037 0.05403 0.05370 -1.30596 D42 0.72003 -0.00130 -0.00829 0.03550 0.02747 0.74750 D43 0.65387 -0.00073 0.00582 0.03894 0.04390 0.69777 D44 2.73686 -0.00130 0.00036 0.04210 0.04201 2.77887 D45 -1.46664 -0.00305 -0.00757 0.02357 0.01579 -1.45085 D46 -1.30246 0.00041 -0.00344 0.04933 0.04562 -1.25684 D47 0.78053 -0.00016 -0.00890 0.05249 0.04373 0.82426 D48 2.86022 -0.00191 -0.01682 0.03395 0.01750 2.87772 D49 -0.02624 0.00502 0.04191 0.06496 0.10800 0.08176 D50 3.03284 0.00318 0.02001 0.08225 0.10292 3.13576 D51 3.04397 0.00275 0.02375 0.06848 0.09272 3.13669 D52 -0.18014 0.00091 0.00185 0.08577 0.08764 -0.09250 D53 0.38034 -0.00099 -0.00813 -0.03011 -0.03893 0.34141 D54 2.58174 0.00026 -0.00005 -0.03651 -0.03677 2.54497 D55 -1.68501 -0.00036 -0.02402 0.00161 -0.02339 -1.70841 D56 -1.67758 -0.00362 -0.01796 -0.06158 -0.07966 -1.75723 D57 0.52383 -0.00236 -0.00988 -0.06798 -0.07750 0.44633 D58 2.54026 -0.00299 -0.03385 -0.02985 -0.06412 2.47613 D59 2.52374 -0.00218 -0.00488 -0.06151 -0.06749 2.45625 D60 -1.55804 -0.00093 0.00320 -0.06791 -0.06533 -1.62337 D61 0.45839 -0.00155 -0.02077 -0.02979 -0.05195 0.40644 D62 -1.52966 0.00192 0.01378 0.16653 0.18017 -1.34949 D63 1.67132 0.00208 0.03129 -0.00578 0.02436 1.69568 D64 0.55326 0.00256 0.00454 0.18934 0.19496 0.74822 D65 -2.52894 0.00272 0.02205 0.01704 0.03915 -2.48979 D66 2.69035 0.00249 0.00575 0.18271 0.19015 2.88050 D67 -0.39185 0.00265 0.02326 0.01040 0.03433 -0.35752 D68 0.69867 0.00267 0.02811 0.03255 0.06087 0.75954 D69 -2.42471 0.00328 0.02464 0.03633 0.06015 -2.36456 D70 2.71717 0.00319 0.02917 0.04626 0.07451 2.79168 D71 -0.40621 0.00381 0.02570 0.05004 0.07380 -0.33241 D72 -1.51756 0.00233 0.01950 0.06684 0.08634 -1.43122 D73 1.64225 0.00294 0.01603 0.07062 0.08562 1.72787 D74 0.14950 -0.00107 -0.01042 0.01883 0.00838 0.15788 D75 -2.93646 -0.00144 0.00531 -0.14281 -0.13418 -3.07064 D76 0.16884 -0.00105 -0.00596 -0.04402 -0.05005 0.11879 D77 -2.95574 -0.00060 -0.01000 -0.04033 -0.05112 -3.00686 D78 0.39385 -0.00180 -0.00981 -0.05313 -0.06317 0.33068 D79 -1.63690 -0.00338 -0.01728 -0.07286 -0.09028 -1.72718 D80 2.55717 -0.00251 -0.01209 -0.06114 -0.07350 2.48367 D81 -1.61616 -0.00197 -0.01357 -0.07436 -0.08770 -1.70387 D82 2.63627 -0.00355 -0.02104 -0.09408 -0.11481 2.52146 D83 0.54716 -0.00268 -0.01585 -0.08236 -0.09803 0.44913 D84 2.57404 -0.00176 -0.00721 -0.07561 -0.08270 2.49134 D85 0.54329 -0.00333 -0.01469 -0.09534 -0.10980 0.43348 D86 -1.54582 -0.00246 -0.00950 -0.08361 -0.09303 -1.63885 Item Value Threshold Converged? Maximum Force 0.029516 0.000450 NO RMS Force 0.004825 0.000300 NO Maximum Displacement 0.408887 0.001800 NO RMS Displacement 0.066247 0.001200 NO Predicted change in Energy=-1.405203D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366888 1.558278 -0.126856 2 1 0 -0.460122 2.252377 -0.168184 3 6 0 2.347531 -0.093750 0.138054 4 1 0 3.141159 -0.814165 0.259019 5 6 0 0.117703 0.409612 0.831224 6 1 0 -0.829924 0.300737 1.318473 7 6 0 1.103657 -0.463278 0.923894 8 1 0 1.088738 -1.326180 1.557421 9 6 0 1.668097 2.322259 0.260734 10 1 0 1.952788 2.931994 -0.581958 11 6 0 2.732111 1.293862 0.689590 12 1 0 3.727962 1.614937 0.403459 13 6 0 1.516449 3.200962 1.476628 14 8 0 1.008312 4.263504 1.591471 15 6 0 2.626631 1.315345 2.201921 16 8 0 2.978061 0.512904 2.994306 17 8 0 1.990195 2.491098 2.568007 18 6 0 0.653755 0.876801 -1.499789 19 1 0 -0.136984 0.163341 -1.683010 20 1 0 0.675308 1.581563 -2.322282 21 6 0 2.010493 0.124488 -1.371052 22 1 0 2.804130 0.725587 -1.799955 23 1 0 1.984309 -0.813430 -1.908047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080476 0.000000 3 C 2.592743 3.671649 0.000000 4 H 3.670690 4.749253 1.078645 0.000000 5 C 1.516392 2.174507 2.388721 3.311545 0.000000 6 H 2.258925 2.481089 3.412511 4.258515 1.071104 7 C 2.394491 3.318556 1.517009 2.171772 1.320086 8 H 3.417302 4.264124 2.262311 2.482024 2.117367 9 C 1.557895 2.172135 2.512724 3.465122 2.527331 10 H 2.146926 2.540713 3.135182 4.019101 3.424475 11 C 2.516104 3.441639 1.541934 2.190089 2.763528 12 H 3.403126 4.274711 2.212610 2.503146 3.830113 13 C 2.567307 2.740813 3.652069 4.499277 3.188209 14 O 3.268382 3.049150 4.784516 5.666320 4.027859 15 C 3.254021 4.002932 2.514556 2.928211 2.998980 16 O 4.201509 4.984797 2.987268 3.044586 3.587651 17 O 3.281397 3.680731 3.565642 4.192959 3.294727 18 C 1.559375 2.214973 2.548210 3.484243 2.437056 19 H 2.149733 2.600613 3.091146 3.933601 2.539073 20 H 2.217106 2.525734 3.414126 4.299191 3.410131 21 C 2.511018 3.475448 1.561609 2.194677 2.917871 22 H 3.071284 3.955895 2.153062 2.593029 3.773570 23 H 3.378415 4.289701 2.199182 2.456518 3.533222 6 7 8 9 10 6 H 0.000000 7 C 2.116164 0.000000 8 H 2.526899 1.070599 0.000000 9 C 3.383116 2.918491 3.915120 0.000000 10 H 4.275352 3.810050 4.843095 1.078404 0.000000 11 C 3.750985 2.407135 3.212231 1.540663 2.215322 12 H 4.831015 3.387744 4.116711 2.182595 2.420109 13 C 3.733871 3.728614 4.548020 1.507818 2.121441 14 O 4.376890 4.774643 5.590367 2.444301 2.718225 15 C 3.709135 2.667640 3.123804 2.387650 3.289012 16 O 4.165835 2.958535 3.002734 3.530182 4.437662 17 O 3.783133 3.495339 4.050373 2.335758 3.180891 18 C 3.236627 2.805791 3.793267 2.493528 2.598791 19 H 3.083496 2.954283 3.771136 3.420144 3.639354 20 H 4.142624 3.860377 4.866004 2.864652 2.546437 21 C 3.915683 2.536650 3.395590 2.758651 2.916862 22 H 4.807436 3.424085 4.292353 2.843655 2.660175 23 H 4.423992 2.986309 3.615859 3.825722 3.973374 11 12 13 14 15 11 C 0.000000 12 H 1.084749 0.000000 13 C 2.394638 2.925399 0.000000 14 O 3.550161 3.977786 1.183380 0.000000 15 C 1.516157 2.130060 2.305234 3.418077 0.000000 16 O 2.445833 2.913643 3.415451 4.462606 1.181223 17 O 2.347821 2.910801 1.385442 2.249253 1.386169 18 C 3.047439 3.690250 3.873632 4.599061 4.217489 19 H 3.890888 4.625829 4.684474 5.370779 4.904831 20 H 3.658494 4.092612 4.214462 4.756171 4.934262 21 C 2.476775 2.884446 4.221143 5.187713 3.816268 22 H 2.554596 2.549401 4.303673 5.219539 4.048992 23 H 3.427478 3.778935 5.271647 6.242952 4.672911 16 17 18 19 20 16 O 0.000000 17 O 2.251857 0.000000 18 C 5.072643 4.575915 0.000000 19 H 5.630540 5.292872 1.080677 0.000000 20 H 5.891587 5.145008 1.083350 1.754947 0.000000 21 C 4.488140 4.595372 1.556690 2.170364 2.193313 22 H 4.802127 4.781068 2.176482 2.996655 2.353168 23 H 5.174917 5.563722 2.189504 2.346190 2.760627 21 22 23 21 C 0.000000 22 H 1.084037 0.000000 23 H 1.081083 1.747101 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 0.766271 -1.219715 0.606589 2 1 0 0.491708 -2.152879 1.076959 3 6 0 1.291853 1.088666 -0.450511 4 1 0 1.528315 2.062385 -0.849800 5 6 0 0.810742 -0.063046 1.586173 6 1 0 0.665294 -0.229218 2.634264 7 6 0 1.134044 1.102865 1.058201 8 1 0 1.204647 2.017214 1.610615 9 6 0 -0.222489 -0.913596 -0.557749 10 1 0 -0.018240 -1.612984 -1.352792 11 6 0 -0.067427 0.566219 -0.957433 12 1 0 -0.216411 0.704005 -2.023032 13 6 0 -1.674275 -1.022834 -0.165447 14 8 0 -2.352311 -1.979982 -0.008851 15 6 0 -1.207283 1.234091 -0.213519 16 8 0 -1.354611 2.368761 0.079920 17 8 0 -2.126214 0.253751 0.127011 18 6 0 2.189767 -1.258533 -0.028865 19 1 0 2.909086 -1.241960 0.777466 20 1 0 2.361222 -2.149161 -0.621344 21 6 0 2.349132 0.027410 -0.891556 22 1 0 2.163371 -0.206001 -1.933741 23 1 0 3.354077 0.419189 -0.818521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3115167 0.9210671 0.6864036 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 840.0419262450 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= 3.32D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-4 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999647 -0.022537 0.013399 -0.004181 Ang= -3.04 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) = -605.711393268 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003013733 0.000037420 0.000730222 2 1 -0.000702076 -0.001283572 -0.001976367 3 6 -0.001739240 -0.000551439 0.000099914 4 1 0.000984537 0.001336791 0.001805786 5 6 -0.001242655 -0.000683606 -0.001559029 6 1 0.001240611 0.001224463 0.002518452 7 6 -0.002976656 -0.002275626 -0.003060833 8 1 -0.001221238 -0.000746490 -0.001916125 9 6 0.007683736 0.000841548 -0.004760026 10 1 0.003000408 0.000906122 0.000431784 11 6 0.001089367 0.003956652 -0.003704636 12 1 -0.000139182 -0.002167580 -0.001728213 13 6 -0.010777098 -0.017768634 0.004185055 14 8 -0.001971691 0.012339826 -0.000274877 15 6 -0.004602201 0.011404972 -0.006015911 16 8 0.007825574 -0.007686939 0.009704976 17 8 0.005074002 0.001421527 0.001734169 18 6 0.002186452 -0.001862856 0.002488148 19 1 -0.001194954 0.001107910 -0.001789509 20 1 0.000954843 0.002297059 0.002188843 21 6 -0.000398585 0.000596110 0.001017079 22 1 0.000743761 -0.001302111 -0.001845912 23 1 -0.000803982 -0.001141549 0.001727010 ------------------------------------------------------------------- Cartesian Forces: Max 0.017768634 RMS 0.004307771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014060453 RMS 0.002056247 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.19D-02 DEPred=-1.41D-02 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 7.26D-01 DXNew= 8.4853D-01 2.1790D+00 Trust test= 8.46D-01 RLast= 7.26D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00395 0.00528 0.00566 0.00718 0.00773 Eigenvalues --- 0.00918 0.01510 0.01686 0.02108 0.02875 Eigenvalues --- 0.03217 0.03696 0.04257 0.04406 0.04532 Eigenvalues --- 0.04903 0.05024 0.05140 0.05248 0.05477 Eigenvalues --- 0.06026 0.06695 0.07052 0.07419 0.07720 Eigenvalues --- 0.08073 0.08572 0.08849 0.09477 0.10872 Eigenvalues --- 0.12050 0.15794 0.15945 0.16059 0.18335 Eigenvalues --- 0.21668 0.23642 0.24631 0.24892 0.25204 Eigenvalues --- 0.25666 0.25832 0.26663 0.27952 0.28349 Eigenvalues --- 0.29108 0.29873 0.30649 0.33285 0.36832 Eigenvalues --- 0.37187 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37250 0.37411 Eigenvalues --- 0.50302 0.80252 0.82638 RFO step: Lambda=-1.06748831D-02 EMin= 3.95155256D-03 Quartic linear search produced a step of 0.10368. Iteration 1 RMS(Cart)= 0.07426777 RMS(Int)= 0.00419989 Iteration 2 RMS(Cart)= 0.00460801 RMS(Int)= 0.00161796 Iteration 3 RMS(Cart)= 0.00000869 RMS(Int)= 0.00161794 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00161794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04180 -0.00021 0.00047 -0.00148 -0.00102 2.04079 R2 2.86557 -0.00036 -0.00316 -0.00914 -0.01227 2.85329 R3 2.94400 0.00219 -0.00006 0.00169 0.00135 2.94534 R4 2.94679 -0.00278 0.00289 -0.00445 -0.00141 2.94538 R5 2.03834 0.00003 0.00032 -0.00097 -0.00065 2.03770 R6 2.86673 0.00223 -0.00329 -0.00165 -0.00488 2.86185 R7 2.91383 0.00407 0.00014 0.00800 0.00796 2.92179 R8 2.95101 -0.00158 0.00041 -0.00650 -0.00579 2.94522 R9 2.02409 -0.00008 0.00014 0.00009 0.00023 2.02432 R10 2.49460 0.00027 -0.00118 0.00029 -0.00081 2.49379 R11 2.02314 -0.00052 0.00048 0.00059 0.00107 2.02421 R12 2.03789 0.00097 0.00066 0.00288 0.00354 2.04143 R13 2.91143 -0.00161 0.00047 -0.00711 -0.00972 2.90171 R14 2.84936 0.00290 -0.00185 0.01090 0.00894 2.85830 R15 2.04988 -0.00031 0.00073 -0.00182 -0.00108 2.04880 R16 2.86512 0.00448 -0.00056 0.01107 0.00948 2.87460 R17 2.23626 0.01190 -0.00390 0.01898 0.01508 2.25134 R18 2.61811 0.00136 -0.00601 -0.00091 -0.00470 2.61340 R19 2.23219 0.01406 -0.00433 0.02027 0.01595 2.24813 R20 2.61948 -0.00036 -0.00508 -0.00561 -0.00905 2.61043 R21 2.04218 0.00045 0.00076 0.00139 0.00215 2.04434 R22 2.04724 -0.00015 0.00041 -0.00240 -0.00199 2.04525 R23 2.94172 -0.00079 -0.00101 -0.00178 -0.00219 2.93953 R24 2.04853 0.00055 0.00079 0.00082 0.00161 2.05015 R25 2.04295 0.00015 0.00063 -0.00007 0.00056 2.04351 A1 1.96601 -0.00005 0.00131 0.00385 0.00520 1.97121 A2 1.91111 0.00048 0.00044 0.00506 0.00592 1.91704 A3 1.96912 -0.00020 -0.00148 -0.01289 -0.01401 1.95511 A4 1.93001 0.00166 -0.00505 -0.00984 -0.01507 1.91494 A5 1.82912 -0.00036 0.00545 0.01668 0.02196 1.85108 A6 1.85428 -0.00161 -0.00076 -0.00338 -0.00468 1.84961 A7 1.96330 0.00037 0.00087 0.00444 0.00534 1.96864 A8 1.95781 -0.00082 -0.00179 -0.01602 -0.01739 1.94042 A9 1.93961 0.00061 0.00123 0.00054 0.00212 1.94174 A10 1.81154 0.00244 -0.00002 0.03542 0.03524 1.84678 A11 1.93658 -0.00188 -0.00113 -0.01929 -0.02047 1.91611 A12 1.84807 -0.00074 0.00069 -0.00418 -0.00424 1.84383 A13 2.10574 0.00078 -0.00233 0.00164 -0.00036 2.10538 A14 2.00700 -0.00066 0.00102 -0.00263 -0.00246 2.00454 A15 2.16716 -0.00008 0.00120 0.00257 0.00415 2.17131 A16 1.99871 0.00029 0.00079 0.00195 0.00174 2.00045 A17 2.11099 0.00027 -0.00220 -0.00152 -0.00323 2.10776 A18 2.17013 -0.00062 0.00137 -0.00012 0.00172 2.17185 A19 1.87901 -0.00005 0.00434 0.01304 0.01724 1.89625 A20 1.89520 0.00157 -0.00099 0.00952 0.00791 1.90311 A21 1.98494 -0.00231 -0.00356 -0.04235 -0.04377 1.94116 A22 1.99611 -0.00085 -0.00094 -0.02164 -0.02201 1.97410 A23 1.90412 0.00133 -0.00227 0.01436 0.01270 1.91682 A24 1.80698 0.00019 0.00303 0.02445 0.02553 1.83250 A25 1.90591 -0.00166 0.00215 0.00536 0.00663 1.91254 A26 1.98339 0.00049 -0.00148 -0.01616 -0.01776 1.96563 A27 1.93070 0.00210 -0.00211 0.01992 0.01992 1.95062 A28 1.94231 0.00071 0.00081 -0.00170 -0.00004 1.94227 A29 1.79277 0.00020 -0.00026 0.01695 0.01373 1.80649 A30 1.89947 -0.00183 0.00101 -0.02079 -0.01946 1.88001 A31 2.27143 -0.00149 0.00476 0.00072 -0.00395 2.26747 A32 1.87785 0.00175 -0.00481 0.01536 -0.00084 1.87701 A33 2.12991 0.00022 -0.00020 0.00693 -0.00278 2.12713 A34 2.26373 -0.00050 0.00309 -0.00285 -0.00017 2.26357 A35 1.88325 0.00115 -0.00288 0.00303 -0.00400 1.87925 A36 2.13607 -0.00064 -0.00021 0.00143 0.00091 2.13698 A37 1.96444 -0.00145 0.00805 0.01165 0.01989 1.98432 A38 1.87883 -0.00064 0.00184 -0.00087 0.00108 1.87991 A39 1.96904 -0.00127 -0.00354 -0.02507 -0.02821 1.94083 A40 1.87415 0.00105 0.00182 0.01578 0.01632 1.89047 A41 1.89159 0.00026 -0.00074 -0.00031 -0.00138 1.89021 A42 1.90994 0.00061 -0.00121 0.00711 0.00594 1.91589 A43 1.93889 0.00002 0.00185 0.00397 0.00655 1.94544 A44 1.91300 0.00001 0.00000 -0.00334 -0.00461 1.90839 A45 1.87741 -0.00013 0.00312 0.00807 0.01151 1.88893 A46 1.94336 -0.00029 -0.00289 -0.00991 -0.01230 1.93105 A47 1.91493 0.00018 -0.00167 0.00129 0.00002 1.91494 A48 1.93595 0.00034 0.00382 0.01060 0.01475 1.95070 A49 1.87787 -0.00011 -0.00250 -0.00670 -0.00936 1.86851 D1 0.09015 -0.00155 -0.00799 -0.05745 -0.06509 0.02506 D2 -3.13479 -0.00113 -0.00936 -0.03736 -0.04594 3.10245 D3 2.23491 0.00027 -0.01025 -0.05539 -0.06485 2.17006 D4 -0.99003 0.00068 -0.01162 -0.03530 -0.04570 -1.03573 D5 -2.05695 -0.00103 -0.01036 -0.05499 -0.06578 -2.12273 D6 1.00130 -0.00062 -0.01173 -0.03489 -0.04664 0.95466 D7 -1.23934 0.00051 0.00554 0.04460 0.05016 -1.18918 D8 2.87395 0.00060 0.00460 0.05702 0.06134 2.93528 D9 0.87248 0.00068 0.00356 0.04502 0.05016 0.92263 D10 2.86746 -0.00091 0.00712 0.04295 0.04984 2.91730 D11 0.69757 -0.00081 0.00618 0.05537 0.06102 0.75859 D12 -1.30390 -0.00073 0.00514 0.04337 0.04984 -1.25406 D13 0.89210 -0.00042 0.00355 0.02993 0.03386 0.92596 D14 -1.27779 -0.00033 0.00261 0.04236 0.04504 -1.23276 D15 3.00392 -0.00025 0.00156 0.03035 0.03386 3.03778 D16 -1.27024 0.00089 0.00460 0.05156 0.05624 -1.21400 D17 0.81591 0.00002 0.00277 0.03546 0.03863 0.85454 D18 2.95805 -0.00004 0.00415 0.03542 0.03994 2.99799 D19 0.87484 0.00047 0.00893 0.05995 0.06907 0.94391 D20 2.96100 -0.00040 0.00710 0.04385 0.05145 3.01245 D21 -1.18005 -0.00046 0.00848 0.04381 0.05276 -1.12729 D22 2.91879 0.00146 0.00543 0.05501 0.05999 2.97878 D23 -1.27824 0.00059 0.00360 0.03891 0.04237 -1.23587 D24 0.86390 0.00053 0.00499 0.03887 0.04368 0.90758 D25 3.11328 -0.00113 -0.00984 -0.03549 -0.04573 3.06755 D26 0.05602 -0.00039 -0.00952 -0.03931 -0.04877 0.00725 D27 0.99299 -0.00190 -0.00814 -0.04102 -0.05049 0.94250 D28 -2.06427 -0.00116 -0.00782 -0.04484 -0.05353 -2.11779 D29 -0.98481 -0.00151 -0.00843 -0.04637 -0.05469 -1.03950 D30 2.24112 -0.00077 -0.00811 -0.05019 -0.05773 2.18339 D31 2.96575 0.00045 0.00378 0.04780 0.05230 3.01805 D32 0.78593 0.00046 0.00213 0.05767 0.06014 0.84608 D33 -1.35671 0.00089 0.00356 0.08155 0.08359 -1.27312 D34 -1.19348 0.00200 0.00385 0.06685 0.07143 -1.12205 D35 2.90989 0.00200 0.00219 0.07671 0.07927 2.98917 D36 0.76725 0.00244 0.00362 0.10059 0.10272 0.86996 D37 0.84721 0.00066 0.00285 0.05918 0.06231 0.90952 D38 -1.33260 0.00067 0.00120 0.06905 0.07015 -1.26245 D39 2.80794 0.00110 0.00263 0.09293 0.09359 2.90154 D40 2.89612 0.00070 0.00576 0.04649 0.05219 2.94831 D41 -1.30596 0.00084 0.00557 0.05088 0.05635 -1.24961 D42 0.74750 0.00046 0.00285 0.04209 0.04501 0.79251 D43 0.69777 0.00118 0.00455 0.05483 0.05893 0.75670 D44 2.77887 0.00132 0.00436 0.05923 0.06310 2.84197 D45 -1.45085 0.00094 0.00164 0.05043 0.05175 -1.39910 D46 -1.25684 -0.00041 0.00473 0.02463 0.02964 -1.22720 D47 0.82426 -0.00027 0.00453 0.02903 0.03380 0.85806 D48 2.87772 -0.00065 0.00181 0.02024 0.02246 2.90018 D49 0.08176 0.00129 0.01120 0.03473 0.04604 0.12780 D50 3.13576 0.00057 0.01067 0.03862 0.04893 -3.09850 D51 3.13669 0.00177 0.00961 0.05556 0.06575 -3.08075 D52 -0.09250 0.00105 0.00909 0.05946 0.06864 -0.02387 D53 0.34141 -0.00033 -0.00404 -0.07344 -0.07760 0.26380 D54 2.54497 -0.00041 -0.00381 -0.09156 -0.09567 2.44931 D55 -1.70841 -0.00211 -0.00243 -0.10721 -0.11082 -1.81923 D56 -1.75723 -0.00084 -0.00826 -0.08282 -0.09077 -1.84800 D57 0.44633 -0.00093 -0.00804 -0.10094 -0.10883 0.33750 D58 2.47613 -0.00263 -0.00665 -0.11659 -0.12398 2.35215 D59 2.45625 -0.00214 -0.00700 -0.10482 -0.11089 2.34536 D60 -1.62337 -0.00222 -0.00677 -0.12294 -0.12895 -1.75232 D61 0.40644 -0.00392 -0.00539 -0.13859 -0.14411 0.26233 D62 -1.34949 -0.00109 0.01868 -0.08939 -0.07141 -1.42090 D63 1.69568 0.00477 0.00253 0.18796 0.18885 1.88454 D64 0.74822 -0.00173 0.02021 -0.09037 -0.06941 0.67881 D65 -2.48979 0.00414 0.00406 0.18699 0.19085 -2.29895 D66 2.88050 -0.00195 0.01971 -0.09480 -0.07411 2.80639 D67 -0.35752 0.00392 0.00356 0.18256 0.18616 -0.17136 D68 0.75954 0.00300 0.00631 0.13458 0.14186 0.90140 D69 -2.36456 0.00253 0.00624 0.02831 0.03609 -2.32847 D70 2.79168 0.00211 0.00773 0.15854 0.16639 2.95807 D71 -0.33241 0.00164 0.00765 0.05227 0.06062 -0.27179 D72 -1.43122 0.00222 0.00895 0.15609 0.16463 -1.26660 D73 1.72787 0.00175 0.00888 0.04982 0.05886 1.78673 D74 0.15788 -0.00331 0.00087 -0.16116 -0.16064 -0.00276 D75 -3.07064 0.00185 -0.01391 0.08840 0.07413 -2.99650 D76 0.11879 0.00072 -0.00519 0.06587 0.06100 0.17979 D77 -3.00686 0.00029 -0.00530 -0.03089 -0.03541 -3.04227 D78 0.33068 -0.00076 -0.00655 -0.05914 -0.06585 0.26482 D79 -1.72718 -0.00071 -0.00936 -0.06774 -0.07713 -1.80431 D80 2.48367 -0.00089 -0.00762 -0.06683 -0.07470 2.40897 D81 -1.70387 -0.00090 -0.00909 -0.07055 -0.07956 -1.78343 D82 2.52146 -0.00085 -0.01190 -0.07914 -0.09084 2.43062 D83 0.44913 -0.00103 -0.01016 -0.07823 -0.08841 0.36072 D84 2.49134 -0.00163 -0.00857 -0.07722 -0.08588 2.40547 D85 0.43348 -0.00158 -0.01138 -0.08582 -0.09715 0.33633 D86 -1.63885 -0.00176 -0.00964 -0.08491 -0.09472 -1.73357 Item Value Threshold Converged? Maximum Force 0.014060 0.000450 NO RMS Force 0.002056 0.000300 NO Maximum Displacement 0.534303 0.001800 NO RMS Displacement 0.073826 0.001200 NO Predicted change in Energy=-8.417790D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353080 1.556821 -0.150612 2 1 0 -0.472268 2.248766 -0.229857 3 6 0 2.317045 -0.104358 0.160359 4 1 0 3.110475 -0.818317 0.313553 5 6 0 0.081072 0.423760 0.809584 6 1 0 -0.861087 0.350113 1.313997 7 6 0 1.047476 -0.470276 0.900486 8 1 0 1.000581 -1.353694 1.504448 9 6 0 1.641379 2.317931 0.285576 10 1 0 1.948110 2.968148 -0.520730 11 6 0 2.718064 1.296089 0.678529 12 1 0 3.698107 1.604096 0.331997 13 6 0 1.399057 3.131967 1.537146 14 8 0 0.901448 4.206779 1.665600 15 6 0 2.725154 1.354300 2.198570 16 8 0 3.260802 0.638943 2.983834 17 8 0 2.059440 2.503899 2.577331 18 6 0 0.690771 0.890893 -1.518758 19 1 0 -0.121605 0.221524 -1.768389 20 1 0 0.774935 1.630879 -2.304066 21 6 0 2.008846 0.081013 -1.356120 22 1 0 2.831711 0.626956 -1.805376 23 1 0 1.954653 -0.877383 -1.854034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079938 0.000000 3 C 2.591019 3.670113 0.000000 4 H 3.668782 4.747457 1.078303 0.000000 5 C 1.509898 2.171927 2.387463 3.311509 0.000000 6 H 2.252871 2.477811 3.411444 4.259041 1.071224 7 C 2.386653 3.313681 1.514427 2.172922 1.319659 8 H 3.410217 4.260847 2.258427 2.481232 2.118414 9 C 1.558609 2.176686 2.517873 3.463391 2.509387 10 H 2.161701 2.541722 3.168641 4.047769 3.424832 11 C 2.519644 3.451229 1.546146 2.181263 2.780622 12 H 3.379993 4.257148 2.203544 2.492737 3.834609 13 C 2.534497 2.721066 3.634837 4.475587 3.098518 14 O 3.259081 3.051831 4.780750 5.653267 3.964469 15 C 3.344608 4.113494 2.539397 2.902073 3.128315 16 O 4.372882 5.182195 3.068417 3.045752 3.858024 17 O 3.354145 3.788791 3.565265 4.155296 3.371326 18 C 1.558627 2.204029 2.540616 3.483351 2.451759 19 H 2.150709 2.568999 3.126225 3.982725 2.593824 20 H 2.195634 2.497928 3.385638 4.278462 3.410777 21 C 2.524445 3.481889 1.558544 2.193214 2.919600 22 H 3.121939 4.003599 2.159587 2.579996 3.800700 23 H 3.375209 4.277933 2.187847 2.457203 3.506871 6 7 8 9 10 6 H 0.000000 7 C 2.118169 0.000000 8 H 2.530818 1.071166 0.000000 9 C 3.345489 2.916321 3.921364 0.000000 10 H 4.255810 3.828022 4.865950 1.080276 0.000000 11 C 3.756197 2.441347 3.263930 1.535520 2.197005 12 H 4.829394 3.413509 4.171308 2.177577 2.377030 13 C 3.591206 3.674928 4.503444 1.512548 2.136153 14 O 4.254883 4.741473 5.563691 2.453511 2.722086 15 C 3.827791 2.797982 3.284690 2.400562 3.256208 16 O 4.456652 3.235663 3.356752 3.566809 4.407984 17 O 3.842432 3.561122 4.141652 2.336985 3.134629 18 C 3.274937 2.798707 3.778085 2.489119 2.625252 19 H 3.172455 2.994700 3.801588 3.423712 3.658458 20 H 4.172207 3.841651 4.843900 2.815849 2.518911 21 C 3.929180 2.514045 3.355269 2.798928 3.006179 22 H 4.841889 3.421856 4.269771 2.940810 2.812871 23 H 4.412659 2.928496 3.523709 3.858251 4.070117 11 12 13 14 15 11 C 0.000000 12 H 1.084176 0.000000 13 C 2.418150 3.012043 0.000000 14 O 3.570227 4.046450 1.191360 0.000000 15 C 1.521171 2.119700 2.314328 3.427331 0.000000 16 O 2.457811 2.855695 3.431350 4.475907 1.189661 17 O 2.344789 2.921712 1.382953 2.252110 1.381381 18 C 3.016981 3.602503 3.855208 4.602132 4.262861 19 H 3.899464 4.573109 4.659362 5.359214 5.012383 20 H 3.575431 3.936302 4.171054 4.733869 4.914628 21 C 2.473702 2.832513 4.248665 5.232502 3.843199 22 H 2.574964 2.504757 4.415883 5.346843 4.070868 23 H 3.423544 3.738463 5.280499 6.272621 4.690168 16 17 18 19 20 16 O 0.000000 17 O 2.255343 0.000000 18 C 5.190556 4.610096 0.000000 19 H 5.847952 5.371356 1.081816 0.000000 20 H 5.926664 5.122513 1.082299 1.754143 0.000000 21 C 4.551251 4.620062 1.555532 2.174518 2.196184 22 H 4.808408 4.829848 2.176106 2.981244 2.342409 23 H 5.235478 5.575037 2.199230 2.350698 2.808139 21 22 23 21 C 0.000000 22 H 1.084892 0.000000 23 H 1.081378 1.742020 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 0.856464 -1.260403 0.484340 2 1 0 0.658899 -2.259584 0.843330 3 6 0 1.240917 1.177387 -0.304805 4 1 0 1.400873 2.203696 -0.594359 5 6 0 0.853087 -0.227818 1.585952 6 1 0 0.690568 -0.516966 2.604531 7 6 0 1.136595 1.000504 1.195635 8 1 0 1.213704 1.842486 1.853295 9 6 0 -0.190408 -0.872473 -0.603240 10 1 0 -0.020486 -1.481607 -1.479069 11 6 0 -0.084215 0.632978 -0.886365 12 1 0 -0.192754 0.843048 -1.944442 13 6 0 -1.602562 -1.077702 -0.101737 14 8 0 -2.255651 -2.072316 -0.042110 15 6 0 -1.294743 1.214977 -0.172320 16 8 0 -1.572164 2.350122 0.050789 17 8 0 -2.153830 0.172016 0.114755 18 6 0 2.250573 -1.151816 -0.204127 19 1 0 3.005682 -1.252444 0.563994 20 1 0 2.393076 -1.944831 -0.926755 21 6 0 2.359650 0.250332 -0.868779 22 1 0 2.216936 0.159537 -1.940404 23 1 0 3.334519 0.692299 -0.714922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2997480 0.9053224 0.6732785 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 836.0079480554 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= 3.21D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-4 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999171 -0.033268 -0.002753 -0.023289 Ang= -4.67 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.714405233 A.U. after 14 cycles NFock= 14 Conv=0.83D-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 0.004075902 0.001022325 -0.003976750 2 1 -0.000359437 -0.000445759 -0.000811464 3 6 -0.000477420 0.000715090 -0.003675663 4 1 0.000516881 0.000201230 0.001490238 5 6 -0.003104205 -0.002091018 -0.001307823 6 1 0.000168595 -0.001087091 0.000162131 7 6 0.002316609 0.000646714 0.004704917 8 1 -0.000766547 0.000335024 -0.000282425 9 6 -0.009620356 -0.002935282 -0.003126780 10 1 -0.000423274 0.002552571 0.002621790 11 6 -0.003369264 -0.000414297 0.002946184 12 1 -0.000156035 -0.002462826 -0.001611810 13 6 0.026014435 0.011684837 -0.003966452 14 8 -0.009199308 -0.008462167 0.000807063 15 6 0.009060599 0.005777400 -0.002503333 16 8 -0.003923958 -0.000658456 -0.001669556 17 8 -0.009218614 -0.003488218 0.009165644 18 6 -0.003197278 -0.003154033 0.002265392 19 1 -0.000280002 0.000971814 -0.001709504 20 1 0.001422556 0.001270859 0.000521025 21 6 0.002650395 0.001424546 -0.000614577 22 1 0.000656865 -0.000993882 -0.000523082 23 1 -0.002787139 -0.000409384 0.001094834 ------------------------------------------------------------------- Cartesian Forces: Max 0.026014435 RMS 0.004832165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006159471 RMS 0.001542972 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.01D-03 DEPred=-8.42D-03 R= 3.58D-01 Trust test= 3.58D-01 RLast= 7.73D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00314 0.00525 0.00653 0.00716 0.00918 Eigenvalues --- 0.01452 0.01676 0.02057 0.02234 0.03092 Eigenvalues --- 0.03426 0.03886 0.04442 0.04454 0.04753 Eigenvalues --- 0.04947 0.05018 0.05071 0.05175 0.05447 Eigenvalues --- 0.06094 0.06619 0.07492 0.07587 0.07734 Eigenvalues --- 0.08250 0.08469 0.08845 0.09560 0.10776 Eigenvalues --- 0.12131 0.15780 0.15962 0.16147 0.18529 Eigenvalues --- 0.21570 0.23600 0.24527 0.24768 0.25110 Eigenvalues --- 0.25638 0.25880 0.26610 0.28036 0.28387 Eigenvalues --- 0.29115 0.29400 0.30256 0.33218 0.36811 Eigenvalues --- 0.37182 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37236 0.37404 Eigenvalues --- 0.50306 0.79179 0.80389 RFO step: Lambda=-6.67035728D-03 EMin= 3.14306301D-03 Quartic linear search produced a step of -0.30037. Iteration 1 RMS(Cart)= 0.05577944 RMS(Int)= 0.00645034 Iteration 2 RMS(Cart)= 0.00557291 RMS(Int)= 0.00105362 Iteration 3 RMS(Cart)= 0.00008213 RMS(Int)= 0.00104936 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00104936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04079 0.00005 0.00030 -0.00139 -0.00108 2.03970 R2 2.85329 0.00215 0.00369 0.00364 0.00745 2.86075 R3 2.94534 0.00118 -0.00040 0.00554 0.00530 2.95065 R4 2.94538 -0.00109 0.00042 -0.01090 -0.01033 2.93505 R5 2.03770 0.00046 0.00019 -0.00002 0.00018 2.03788 R6 2.86185 0.00042 0.00147 0.00854 0.01004 2.87190 R7 2.92179 0.00030 -0.00239 0.01244 0.00963 2.93142 R8 2.94522 0.00021 0.00174 -0.00646 -0.00478 2.94045 R9 2.02432 0.00000 -0.00007 -0.00025 -0.00031 2.02400 R10 2.49379 -0.00075 0.00024 0.00085 0.00131 2.49511 R11 2.02421 -0.00040 -0.00032 -0.00176 -0.00208 2.02213 R12 2.04143 -0.00054 -0.00106 0.00102 -0.00005 2.04138 R13 2.90171 0.00004 0.00292 -0.00679 -0.00428 2.89743 R14 2.85830 0.00064 -0.00269 0.01083 0.00980 2.86810 R15 2.04880 -0.00033 0.00033 -0.00256 -0.00223 2.04656 R16 2.87460 0.00014 -0.00285 0.01608 0.01165 2.88625 R17 2.25134 -0.00370 -0.00453 0.01862 0.01409 2.26543 R18 2.61340 0.00135 0.00141 0.01002 0.01237 2.62577 R19 2.24813 -0.00247 -0.00479 0.02210 0.01731 2.26544 R20 2.61043 0.00096 0.00272 0.00590 0.00771 2.61814 R21 2.04434 0.00000 -0.00065 0.00032 -0.00033 2.04401 R22 2.04525 0.00060 0.00060 -0.00074 -0.00014 2.04511 R23 2.93953 0.00044 0.00066 0.00124 0.00201 2.94154 R24 2.05015 0.00021 -0.00049 0.00056 0.00007 2.05022 R25 2.04351 0.00000 -0.00017 -0.00054 -0.00071 2.04280 A1 1.97121 -0.00032 -0.00156 -0.00065 -0.00223 1.96898 A2 1.91704 -0.00010 -0.00178 0.00311 0.00134 1.91837 A3 1.95511 -0.00026 0.00421 -0.01253 -0.00828 1.94683 A4 1.91494 0.00013 0.00453 0.00790 0.01238 1.92732 A5 1.85108 -0.00022 -0.00659 0.00310 -0.00360 1.84748 A6 1.84961 0.00085 0.00140 -0.00072 0.00067 1.85027 A7 1.96864 -0.00070 -0.00160 -0.00076 -0.00234 1.96631 A8 1.94042 -0.00042 0.00522 -0.01530 -0.00980 1.93062 A9 1.94174 0.00059 -0.00064 0.00149 0.00089 1.94263 A10 1.84678 0.00020 -0.01059 0.03489 0.02414 1.87092 A11 1.91611 0.00028 0.00615 -0.01750 -0.01137 1.90473 A12 1.84383 0.00009 0.00127 -0.00167 -0.00060 1.84322 A13 2.10538 0.00115 0.00011 0.01032 0.01027 2.11565 A14 2.00454 -0.00015 0.00074 -0.00468 -0.00403 2.00051 A15 2.17131 -0.00094 -0.00125 -0.00337 -0.00480 2.16652 A16 2.00045 -0.00012 -0.00052 0.00048 -0.00017 2.00028 A17 2.10776 0.00083 0.00097 0.00647 0.00735 2.11511 A18 2.17185 -0.00063 -0.00052 -0.00480 -0.00544 2.16641 A19 1.89625 -0.00062 -0.00518 0.00216 -0.00272 1.89353 A20 1.90311 -0.00049 -0.00238 0.00952 0.00658 1.90969 A21 1.94116 0.00233 0.01315 -0.01755 -0.00393 1.93723 A22 1.97410 0.00148 0.00661 -0.00266 0.00360 1.97770 A23 1.91682 -0.00055 -0.00381 0.00867 0.00403 1.92085 A24 1.83250 -0.00207 -0.00767 -0.00086 -0.00770 1.82480 A25 1.91254 0.00019 -0.00199 -0.00081 -0.00232 1.91022 A26 1.96563 -0.00124 0.00533 -0.01583 -0.01030 1.95533 A27 1.95062 -0.00007 -0.00598 0.01854 0.01237 1.96299 A28 1.94227 0.00090 0.00001 0.00506 0.00449 1.94675 A29 1.80649 -0.00010 -0.00412 0.01733 0.01288 1.81938 A30 1.88001 0.00045 0.00585 -0.02144 -0.01525 1.86476 A31 2.26747 -0.00178 0.00119 -0.00836 -0.01387 2.25361 A32 1.87701 0.00404 0.00025 0.02485 0.02267 1.89968 A33 2.12713 -0.00093 0.00084 0.00642 0.00029 2.12742 A34 2.26357 -0.00172 0.00005 -0.00968 -0.01210 2.25147 A35 1.87925 0.00341 0.00120 0.02379 0.01998 1.89923 A36 2.13698 -0.00140 -0.00027 -0.00403 -0.00698 2.13000 A37 1.98432 -0.00514 -0.00597 -0.01768 -0.02265 1.96167 A38 1.87991 0.00038 -0.00033 -0.00019 -0.00049 1.87942 A39 1.94083 -0.00016 0.00847 -0.01870 -0.01022 1.93061 A40 1.89047 -0.00032 -0.00490 0.01029 0.00531 1.89578 A41 1.89021 -0.00010 0.00041 0.00029 0.00073 1.89094 A42 1.91589 0.00036 -0.00179 0.01088 0.00918 1.92507 A43 1.94544 -0.00014 -0.00197 -0.00224 -0.00429 1.94116 A44 1.90839 0.00006 0.00138 -0.00160 -0.00044 1.90795 A45 1.88893 -0.00031 -0.00346 0.00165 -0.00174 1.88718 A46 1.93105 0.00033 0.00370 -0.00521 -0.00152 1.92953 A47 1.91494 0.00047 -0.00001 0.00909 0.00905 1.92400 A48 1.95070 -0.00096 -0.00443 -0.00663 -0.01091 1.93979 A49 1.86851 0.00045 0.00281 0.00322 0.00602 1.87453 D1 0.02506 0.00009 0.01955 -0.03538 -0.01602 0.00904 D2 3.10245 0.00091 0.01380 0.00171 0.01544 3.11789 D3 2.17006 -0.00017 0.01948 -0.02599 -0.00667 2.16339 D4 -1.03573 0.00066 0.01373 0.01109 0.02478 -1.01095 D5 -2.12273 0.00076 0.01976 -0.02146 -0.00189 -2.12462 D6 0.95466 0.00159 0.01401 0.01562 0.02957 0.98423 D7 -1.18918 0.00121 -0.01507 0.05967 0.04447 -1.14471 D8 2.93528 0.00010 -0.01842 0.05553 0.03757 2.97285 D9 0.92263 0.00159 -0.01506 0.06085 0.04524 0.96788 D10 2.91730 0.00160 -0.01497 0.05292 0.03775 2.95506 D11 0.75859 0.00049 -0.01833 0.04878 0.03085 0.78943 D12 -1.25406 0.00197 -0.01497 0.05411 0.03852 -1.21554 D13 0.92596 0.00135 -0.01017 0.04595 0.03569 0.96165 D14 -1.23276 0.00024 -0.01353 0.04180 0.02878 -1.20398 D15 3.03778 0.00172 -0.01017 0.04713 0.03646 3.07424 D16 -1.21400 0.00095 -0.01689 0.05923 0.04228 -1.17172 D17 0.85454 0.00097 -0.01160 0.04872 0.03705 0.89159 D18 2.99799 0.00048 -0.01200 0.04082 0.02870 3.02669 D19 0.94391 0.00025 -0.02075 0.05283 0.03212 0.97603 D20 3.01245 0.00027 -0.01545 0.04232 0.02689 3.03934 D21 -1.12729 -0.00022 -0.01585 0.03442 0.01854 -1.10875 D22 2.97878 0.00069 -0.01802 0.06293 0.04486 3.02364 D23 -1.23587 0.00071 -0.01273 0.05242 0.03964 -1.19623 D24 0.90758 0.00022 -0.01312 0.04452 0.03129 0.93887 D25 3.06755 0.00046 0.01374 0.00080 0.01455 3.08210 D26 0.00725 -0.00054 0.01465 -0.02689 -0.01239 -0.00513 D27 0.94250 0.00127 0.01517 -0.00319 0.01182 0.95432 D28 -2.11779 0.00027 0.01608 -0.03089 -0.01512 -2.13291 D29 -1.03950 0.00094 0.01643 -0.01111 0.00551 -1.03399 D30 2.18339 -0.00007 0.01734 -0.03880 -0.02143 2.16196 D31 3.01805 0.00076 -0.01571 0.05143 0.03573 3.05378 D32 0.84608 0.00034 -0.01807 0.05681 0.03896 0.88504 D33 -1.27312 0.00071 -0.02511 0.08259 0.05724 -1.21589 D34 -1.12205 -0.00022 -0.02145 0.06398 0.04260 -1.07945 D35 2.98917 -0.00064 -0.02381 0.06936 0.04583 3.03500 D36 0.86996 -0.00027 -0.03085 0.09514 0.06411 0.93407 D37 0.90952 0.00022 -0.01871 0.05919 0.04043 0.94995 D38 -1.26245 -0.00020 -0.02107 0.06457 0.04366 -1.21879 D39 2.90154 0.00017 -0.02811 0.09035 0.06193 2.96347 D40 2.94831 0.00014 -0.01568 0.04766 0.03210 2.98041 D41 -1.24961 0.00056 -0.01693 0.05868 0.04174 -1.20787 D42 0.79251 0.00110 -0.01352 0.06062 0.04712 0.83963 D43 0.75670 0.00042 -0.01770 0.06044 0.04273 0.79944 D44 2.84197 0.00084 -0.01895 0.07146 0.05237 2.89434 D45 -1.39910 0.00138 -0.01555 0.07340 0.05776 -1.34134 D46 -1.22720 0.00002 -0.00890 0.02896 0.02039 -1.20682 D47 0.85806 0.00043 -0.01015 0.03997 0.03003 0.88808 D48 2.90018 0.00097 -0.00675 0.04191 0.03541 2.93559 D49 0.12780 -0.00151 -0.01383 -0.02267 -0.03652 0.09128 D50 -3.09850 -0.00038 -0.01470 0.00680 -0.00799 -3.10649 D51 -3.08075 -0.00056 -0.01975 0.01658 -0.00339 -3.08414 D52 -0.02387 0.00057 -0.02062 0.04605 0.02514 0.00127 D53 0.26380 -0.00088 0.02331 -0.07858 -0.05538 0.20843 D54 2.44931 -0.00170 0.02873 -0.09594 -0.06713 2.38218 D55 -1.81923 -0.00083 0.03329 -0.10917 -0.07580 -1.89503 D56 -1.84800 -0.00071 0.02726 -0.08628 -0.05899 -1.90699 D57 0.33750 -0.00153 0.03269 -0.10365 -0.07074 0.26676 D58 2.35215 -0.00066 0.03724 -0.11687 -0.07941 2.27274 D59 2.34536 0.00048 0.03331 -0.09483 -0.06092 2.28445 D60 -1.75232 -0.00034 0.03873 -0.11219 -0.07267 -1.82499 D61 0.26233 0.00053 0.04329 -0.12542 -0.08134 0.18099 D62 -1.42090 0.00556 0.02145 0.21935 0.23995 -1.18095 D63 1.88454 -0.00377 -0.05673 0.05718 0.00039 1.88492 D64 0.67881 0.00592 0.02085 0.21647 0.23666 0.91547 D65 -2.29895 -0.00340 -0.05732 0.05430 -0.00290 -2.30184 D66 2.80639 0.00616 0.02226 0.21747 0.23856 3.04495 D67 -0.17136 -0.00317 -0.05591 0.05530 -0.00100 -0.17236 D68 0.90140 -0.00272 -0.04261 0.00155 -0.04039 0.86101 D69 -2.32847 0.00101 -0.01084 0.13286 0.12354 -2.20492 D70 2.95807 -0.00259 -0.04998 0.01956 -0.02935 2.92872 D71 -0.27179 0.00115 -0.01821 0.15087 0.13459 -0.13721 D72 -1.26660 -0.00142 -0.04945 0.02434 -0.02480 -1.29139 D73 1.78673 0.00231 -0.01768 0.15564 0.13913 1.92586 D74 -0.00276 0.00471 0.04825 0.04649 0.09434 0.09157 D75 -2.99650 -0.00355 -0.02227 -0.09798 -0.12269 -3.11919 D76 0.17979 -0.00394 -0.01832 -0.13033 -0.14825 0.03154 D77 -3.04227 -0.00057 0.01064 -0.01113 0.00157 -3.04070 D78 0.26482 -0.00016 0.01978 -0.06756 -0.04776 0.21706 D79 -1.80431 -0.00009 0.02317 -0.07402 -0.05078 -1.85509 D80 2.40897 -0.00035 0.02244 -0.07978 -0.05727 2.35171 D81 -1.78343 -0.00064 0.02390 -0.07934 -0.05549 -1.83892 D82 2.43062 -0.00058 0.02728 -0.08580 -0.05851 2.37211 D83 0.36072 -0.00083 0.02655 -0.09157 -0.06500 0.29572 D84 2.40547 -0.00067 0.02579 -0.08546 -0.05972 2.34575 D85 0.33633 -0.00060 0.02918 -0.09192 -0.06273 0.27360 D86 -1.73357 -0.00086 0.02845 -0.09768 -0.06923 -1.80279 Item Value Threshold Converged? Maximum Force 0.006159 0.000450 NO RMS Force 0.001543 0.000300 NO Maximum Displacement 0.368834 0.001800 NO RMS Displacement 0.058842 0.001200 NO Predicted change in Energy=-5.906171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362901 1.573434 -0.168175 2 1 0 -0.455838 2.269496 -0.269135 3 6 0 2.305432 -0.099372 0.178940 4 1 0 3.092733 -0.815593 0.352507 5 6 0 0.054180 0.438273 0.784622 6 1 0 -0.894353 0.369438 1.277278 7 6 0 1.022061 -0.450538 0.913282 8 1 0 0.954157 -1.328215 1.521651 9 6 0 1.651423 2.330044 0.284893 10 1 0 1.949767 3.002619 -0.506040 11 6 0 2.735917 1.312129 0.657167 12 1 0 3.702453 1.598053 0.261017 13 6 0 1.403589 3.108305 1.564111 14 8 0 0.706269 4.066839 1.743314 15 6 0 2.835106 1.408096 2.178254 16 8 0 3.396259 0.677400 2.945300 17 8 0 2.062722 2.474135 2.610094 18 6 0 0.713637 0.904666 -1.525394 19 1 0 -0.119441 0.274500 -1.806149 20 1 0 0.849130 1.653118 -2.295247 21 6 0 2.000061 0.048151 -1.339670 22 1 0 2.847478 0.537249 -1.808433 23 1 0 1.891603 -0.923379 -1.801117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079365 0.000000 3 C 2.586928 3.665640 0.000000 4 H 3.664770 4.743054 1.078397 0.000000 5 C 1.513843 2.173453 2.392498 3.315374 0.000000 6 H 2.262659 2.488756 3.415370 4.261027 1.071057 7 C 2.387573 3.313741 1.519743 2.176101 1.320353 8 H 3.409496 4.258935 2.266908 2.490619 2.115101 9 C 1.561415 2.179715 2.518137 3.460777 2.525808 10 H 2.162144 2.525971 3.196568 4.077036 3.440193 11 C 2.526000 3.458596 1.551242 2.178838 2.823399 12 H 3.367108 4.245383 2.199922 2.491148 3.863825 13 C 2.537651 2.742601 3.608492 4.440515 3.091533 14 O 3.160500 2.937837 4.728837 5.609607 3.809304 15 C 3.412457 4.190708 2.559350 2.888688 3.258269 16 O 4.438228 5.263650 3.073439 3.007280 3.986879 17 O 3.379265 3.830794 3.548571 4.120671 3.392834 18 C 1.553162 2.192856 2.539027 3.485097 2.447158 19 H 2.145423 2.540783 3.156005 4.020717 2.601742 20 H 2.183392 2.487566 3.363575 4.258978 3.404906 21 C 2.525704 3.480209 1.556017 2.191677 2.907105 22 H 3.152340 4.035097 2.156096 2.561248 3.812642 23 H 3.352239 4.248752 2.184232 2.468285 3.451995 6 7 8 9 10 6 H 0.000000 7 C 2.116009 0.000000 8 H 2.521653 1.070065 0.000000 9 C 3.363001 2.919350 3.924106 0.000000 10 H 4.266484 3.847001 4.884557 1.080251 0.000000 11 C 3.801587 2.471820 3.300517 1.533254 2.197463 12 H 4.865481 3.436085 4.207775 2.177867 2.373413 13 C 3.586670 3.637927 4.459429 1.517733 2.143596 14 O 4.055854 4.603843 5.405293 2.456983 2.781806 15 C 3.974850 2.888219 3.384745 2.415763 3.245268 16 O 4.613728 3.322372 3.465996 3.585171 4.405762 17 O 3.866580 3.537777 4.107492 2.365690 3.162648 18 C 3.275221 2.806929 3.785247 2.487626 2.639793 19 H 3.180727 3.037106 3.846500 3.425445 3.662587 20 H 4.177379 3.840564 4.844387 2.785502 2.496761 21 C 3.915261 2.506186 3.342970 2.822727 3.070236 22 H 4.852945 3.422807 4.260760 3.004442 2.929192 23 H 4.348499 2.889229 3.476130 3.872194 4.134498 11 12 13 14 15 11 C 0.000000 12 H 1.082995 0.000000 13 C 2.413275 3.043632 0.000000 14 O 3.589932 4.155626 1.198814 0.000000 15 C 1.527335 2.112859 2.305889 3.433661 0.000000 16 O 2.464647 2.854249 3.433325 4.491003 1.198820 17 O 2.370100 2.995730 1.389500 2.264504 1.385461 18 C 3.003201 3.550362 3.857085 4.547950 4.297800 19 H 3.911224 4.542228 4.659262 5.259498 5.088208 20 H 3.520368 3.831314 4.161686 4.707061 4.900648 21 C 2.475173 2.804020 4.260547 5.227670 3.862970 22 H 2.586903 2.477682 4.479866 5.445887 4.080711 23 H 3.428342 3.726821 5.274220 6.234604 4.707587 16 17 18 19 20 16 O 0.000000 17 O 2.262508 0.000000 18 C 5.218737 4.624449 0.000000 19 H 5.924420 5.394760 1.081643 0.000000 20 H 5.907895 5.119496 1.082225 1.754404 0.000000 21 C 4.550416 4.635726 1.556598 2.182001 2.194013 22 H 4.787356 4.887816 2.183663 2.978532 2.339989 23 H 5.230197 5.570563 2.192117 2.340778 2.822987 21 22 23 21 C 0.000000 22 H 1.084929 0.000000 23 H 1.081003 1.745619 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 0.904102 -1.278102 0.366594 2 1 0 0.755949 -2.315336 0.625872 3 6 0 1.182706 1.234022 -0.184594 4 1 0 1.291547 2.289920 -0.374787 5 6 0 0.866257 -0.360952 1.570390 6 1 0 0.714524 -0.747017 2.557858 7 6 0 1.071893 0.914315 1.297002 8 1 0 1.108415 1.688207 2.035106 9 6 0 -0.158812 -0.836580 -0.688530 10 1 0 0.018642 -1.383382 -1.603112 11 6 0 -0.096324 0.684709 -0.869203 12 1 0 -0.149377 0.963529 -1.914346 13 6 0 -1.566236 -1.103610 -0.187169 14 8 0 -2.112268 -2.152221 0.011371 15 6 0 -1.376213 1.194326 -0.209711 16 8 0 -1.681453 2.317587 0.077137 17 8 0 -2.168209 0.108627 0.127187 18 6 0 2.288854 -1.048557 -0.298299 19 1 0 3.047372 -1.231691 0.450743 20 1 0 2.440179 -1.744179 -1.113420 21 6 0 2.364047 0.425111 -0.793927 22 1 0 2.276788 0.462472 -1.874696 23 1 0 3.309757 0.877425 -0.530086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2871224 0.9065309 0.6724933 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 833.9981615372 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= 3.24D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-4 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999465 -0.026413 0.001961 -0.019191 Ang= -3.75 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) = -605.717332123 A.U. after 14 cycles NFock= 14 Conv=0.87D-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 0.001345709 0.000909465 -0.000722012 2 1 -0.000023557 0.000586356 0.000365905 3 6 -0.000780935 -0.000900216 0.000999072 4 1 0.000363624 -0.000145389 0.001219507 5 6 0.002668832 0.000633320 0.001310551 6 1 -0.000365203 -0.000329330 -0.000905219 7 6 0.003184197 0.004038705 0.002400532 8 1 0.000397209 -0.000405306 0.000176741 9 6 -0.001378536 0.000989707 0.002844014 10 1 0.000171887 0.001692794 0.001794752 11 6 0.003051009 0.003529363 0.003817088 12 1 -0.000015597 -0.002961637 -0.004045954 13 6 -0.015421376 0.007312321 0.006216531 14 8 0.012230208 -0.013426801 -0.003222884 15 6 -0.006008075 -0.019424046 0.010435393 16 8 -0.004596071 0.014163169 -0.012934315 17 8 0.004497369 0.003368894 -0.007322625 18 6 -0.001223775 -0.000685694 0.000314782 19 1 0.000449178 0.000354345 -0.001807086 20 1 0.000998622 0.000746758 -0.000435128 21 6 0.002117698 0.001442591 -0.000539403 22 1 -0.000294097 -0.000767781 -0.001265754 23 1 -0.001368320 -0.000721587 0.001305513 ------------------------------------------------------------------- Cartesian Forces: Max 0.019424046 RMS 0.005130812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019059820 RMS 0.002501151 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.93D-03 DEPred=-5.91D-03 R= 4.96D-01 Trust test= 4.96D-01 RLast= 6.47D-01 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00374 0.00523 0.00661 0.00736 0.00905 Eigenvalues --- 0.01479 0.01684 0.02100 0.02780 0.03128 Eigenvalues --- 0.03575 0.04239 0.04482 0.04557 0.04697 Eigenvalues --- 0.04869 0.04963 0.05049 0.05169 0.05484 Eigenvalues --- 0.05911 0.06552 0.07008 0.07648 0.07697 Eigenvalues --- 0.08120 0.08728 0.09017 0.09385 0.10664 Eigenvalues --- 0.12230 0.15945 0.15981 0.16185 0.18447 Eigenvalues --- 0.22068 0.23578 0.24567 0.24924 0.25185 Eigenvalues --- 0.25752 0.25974 0.26618 0.28050 0.28504 Eigenvalues --- 0.29208 0.29828 0.30774 0.33924 0.36864 Eigenvalues --- 0.37181 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37242 0.37397 Eigenvalues --- 0.50303 0.80203 0.82843 RFO step: Lambda=-3.97565184D-03 EMin= 3.73818773D-03 Quartic linear search produced a step of -0.24074. Iteration 1 RMS(Cart)= 0.04269771 RMS(Int)= 0.00117748 Iteration 2 RMS(Cart)= 0.00124253 RMS(Int)= 0.00050557 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00050557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03970 0.00036 0.00026 0.00087 0.00113 2.04084 R2 2.86075 -0.00026 -0.00179 0.00363 0.00182 2.86257 R3 2.95065 -0.00394 -0.00128 -0.00582 -0.00719 2.94345 R4 2.93505 0.00198 0.00249 0.00083 0.00319 2.93825 R5 2.03788 0.00056 -0.00004 0.00174 0.00170 2.03957 R6 2.87190 -0.00328 -0.00242 -0.00552 -0.00782 2.86408 R7 2.93142 -0.00477 -0.00232 -0.00871 -0.01091 2.92052 R8 2.94045 0.00106 0.00115 0.00176 0.00293 2.94337 R9 2.02400 -0.00007 0.00008 -0.00014 -0.00006 2.02394 R10 2.49511 -0.00070 -0.00032 -0.00041 -0.00060 2.49451 R11 2.02213 0.00041 0.00050 0.00008 0.00058 2.02271 R12 2.04138 -0.00021 0.00001 -0.00068 -0.00067 2.04071 R13 2.89743 -0.00031 0.00103 0.00353 0.00474 2.90217 R14 2.86810 -0.00328 -0.00236 -0.00329 -0.00665 2.86145 R15 2.04656 0.00068 0.00054 0.00106 0.00160 2.04817 R16 2.88625 -0.00541 -0.00280 -0.01105 -0.01279 2.87345 R17 2.26543 -0.01833 -0.00339 -0.01819 -0.02158 2.24385 R18 2.62577 -0.00469 -0.00298 -0.00950 -0.01319 2.61259 R19 2.26544 -0.01906 -0.00417 -0.01788 -0.02205 2.24339 R20 2.61814 -0.00216 -0.00186 -0.00694 -0.00831 2.60983 R21 2.04401 -0.00008 0.00008 0.00012 0.00020 2.04421 R22 2.04511 0.00095 0.00003 0.00269 0.00273 2.04784 R23 2.94154 0.00133 -0.00048 0.00041 -0.00024 2.94130 R24 2.05022 -0.00003 -0.00002 0.00058 0.00056 2.05078 R25 2.04280 0.00023 0.00017 0.00064 0.00082 2.04362 A1 1.96898 0.00055 0.00054 0.00005 0.00076 1.96974 A2 1.91837 -0.00007 -0.00032 -0.00609 -0.00639 1.91198 A3 1.94683 0.00009 0.00199 -0.00133 0.00066 1.94749 A4 1.92732 -0.00247 -0.00298 -0.01017 -0.01356 1.91376 A5 1.84748 0.00072 0.00087 0.00642 0.00722 1.85469 A6 1.85027 0.00120 -0.00016 0.01217 0.01218 1.86245 A7 1.96631 -0.00029 0.00056 -0.00523 -0.00468 1.96162 A8 1.93062 0.00079 0.00236 -0.00467 -0.00251 1.92810 A9 1.94263 0.00023 -0.00022 0.00616 0.00593 1.94856 A10 1.87092 -0.00248 -0.00581 -0.01789 -0.02391 1.84700 A11 1.90473 0.00177 0.00274 0.01100 0.01367 1.91840 A12 1.84322 -0.00009 0.00015 0.01094 0.01125 1.85448 A13 2.11565 -0.00061 -0.00247 0.00117 -0.00093 2.11472 A14 2.00051 0.00077 0.00097 0.00311 0.00312 2.00363 A15 2.16652 -0.00017 0.00115 -0.00323 -0.00170 2.16481 A16 2.00028 0.00024 0.00004 0.00218 0.00097 2.00125 A17 2.11511 -0.00052 -0.00177 0.00106 -0.00082 2.11429 A18 2.16641 0.00032 0.00131 0.00003 0.00123 2.16764 A19 1.89353 0.00097 0.00065 0.00323 0.00392 1.89744 A20 1.90969 -0.00080 -0.00159 -0.00172 -0.00354 1.90616 A21 1.93723 -0.00079 0.00095 0.00171 0.00276 1.93999 A22 1.97770 -0.00029 -0.00087 0.01072 0.01018 1.98789 A23 1.92085 -0.00011 -0.00097 -0.01296 -0.01382 1.90703 A24 1.82480 0.00095 0.00185 -0.00114 0.00037 1.82517 A25 1.91022 0.00225 0.00056 0.01034 0.01007 1.92030 A26 1.95533 -0.00131 0.00248 -0.01416 -0.01137 1.94397 A27 1.96299 -0.00263 -0.00298 -0.03238 -0.03546 1.92754 A28 1.94675 -0.00015 -0.00108 0.01229 0.01136 1.95811 A29 1.81938 -0.00103 -0.00310 -0.00259 -0.00506 1.81432 A30 1.86476 0.00284 0.00367 0.02740 0.03058 1.89534 A31 2.25361 0.00093 0.00334 -0.00633 -0.00029 2.25331 A32 1.89968 -0.00177 -0.00546 0.00727 0.00232 1.90200 A33 2.12742 0.00098 -0.00007 -0.00453 -0.00185 2.12557 A34 2.25147 -0.00019 0.00291 -0.00198 -0.00170 2.24977 A35 1.89923 -0.00032 -0.00481 0.00825 0.00315 1.90238 A36 2.13000 0.00080 0.00168 0.00027 -0.00071 2.12929 A37 1.96167 0.00214 0.00545 -0.00433 0.00105 1.96272 A38 1.87942 0.00074 0.00012 0.00563 0.00593 1.88535 A39 1.93061 0.00051 0.00246 -0.00095 0.00172 1.93233 A40 1.89578 -0.00069 -0.00128 0.00315 0.00126 1.89704 A41 1.89094 -0.00033 -0.00018 -0.00289 -0.00318 1.88776 A42 1.92507 -0.00037 -0.00221 0.00011 -0.00196 1.92311 A43 1.94116 0.00016 0.00103 -0.00473 -0.00350 1.93766 A44 1.90795 -0.00002 0.00011 0.00523 0.00483 1.91278 A45 1.88718 0.00062 0.00042 0.00552 0.00604 1.89322 A46 1.92953 -0.00045 0.00037 -0.00780 -0.00727 1.92227 A47 1.92400 -0.00033 -0.00218 0.00572 0.00362 1.92762 A48 1.93979 0.00003 0.00263 -0.01348 -0.01072 1.92907 A49 1.87453 0.00016 -0.00145 0.00532 0.00381 1.87835 D1 0.00904 0.00093 0.00386 0.02053 0.02439 0.03343 D2 3.11789 0.00087 -0.00372 0.05431 0.05053 -3.11477 D3 2.16339 -0.00061 0.00161 0.00499 0.00666 2.17004 D4 -1.01095 -0.00067 -0.00597 0.03878 0.03279 -0.97816 D5 -2.12462 0.00000 0.00045 0.01780 0.01818 -2.10643 D6 0.98423 -0.00006 -0.00712 0.05159 0.04432 1.02855 D7 -1.14471 0.00013 -0.01071 0.05179 0.04106 -1.10365 D8 2.97285 0.00037 -0.00904 0.03749 0.02813 3.00098 D9 0.96788 0.00013 -0.01089 0.03891 0.02820 0.99608 D10 2.95506 0.00121 -0.00909 0.06321 0.05386 3.00892 D11 0.78943 0.00145 -0.00743 0.04891 0.04093 0.83037 D12 -1.21554 0.00121 -0.00927 0.05033 0.04101 -1.17453 D13 0.96165 0.00091 -0.00859 0.05405 0.04552 1.00717 D14 -1.20398 0.00115 -0.00693 0.03975 0.03260 -1.17138 D15 3.07424 0.00091 -0.00878 0.04117 0.03267 3.10690 D16 -1.17172 0.00009 -0.01018 0.04572 0.03549 -1.13623 D17 0.89159 0.00043 -0.00892 0.04505 0.03618 0.92777 D18 3.02669 0.00049 -0.00691 0.04064 0.03375 3.06044 D19 0.97603 0.00129 -0.00773 0.04920 0.04160 1.01763 D20 3.03934 0.00163 -0.00647 0.04853 0.04229 3.08163 D21 -1.10875 0.00169 -0.00446 0.04412 0.03985 -1.06889 D22 3.02364 -0.00062 -0.01080 0.04631 0.03530 3.05894 D23 -1.19623 -0.00029 -0.00954 0.04565 0.03598 -1.16025 D24 0.93887 -0.00022 -0.00753 0.04124 0.03355 0.97242 D25 3.08210 0.00001 -0.00350 0.04453 0.04119 3.12329 D26 -0.00513 -0.00087 0.00298 -0.01952 -0.01641 -0.02154 D27 0.95432 0.00090 -0.00285 0.06589 0.06302 1.01734 D28 -2.13291 0.00002 0.00364 0.00184 0.00542 -2.12749 D29 -1.03399 0.00142 -0.00133 0.05695 0.05575 -0.97824 D30 2.16196 0.00054 0.00516 -0.00711 -0.00184 2.16012 D31 3.05378 0.00118 -0.00860 0.04527 0.03654 3.09032 D32 0.88504 0.00065 -0.00938 0.03185 0.02260 0.90763 D33 -1.21589 -0.00021 -0.01378 0.02955 0.01596 -1.19993 D34 -1.07945 -0.00030 -0.01026 0.02428 0.01418 -1.06526 D35 3.03500 -0.00083 -0.01103 0.01086 0.00024 3.03524 D36 0.93407 -0.00170 -0.01543 0.00856 -0.00640 0.92767 D37 0.94995 0.00053 -0.00973 0.03385 0.02396 0.97391 D38 -1.21879 -0.00001 -0.01051 0.02043 0.01002 -1.20877 D39 2.96347 -0.00087 -0.01491 0.01813 0.00338 2.96685 D40 2.98041 0.00034 -0.00773 0.04291 0.03521 3.01562 D41 -1.20787 0.00030 -0.01005 0.05613 0.04609 -1.16178 D42 0.83963 0.00061 -0.01134 0.06143 0.05015 0.88978 D43 0.79944 -0.00072 -0.01029 0.03741 0.02703 0.82647 D44 2.89434 -0.00076 -0.01261 0.05064 0.03792 2.93226 D45 -1.34134 -0.00045 -0.01391 0.05593 0.04197 -1.29937 D46 -1.20682 0.00137 -0.00491 0.04736 0.04249 -1.16433 D47 0.88808 0.00133 -0.00723 0.06058 0.05338 0.94146 D48 2.93559 0.00164 -0.00853 0.06588 0.05743 2.99302 D49 0.09128 -0.00104 0.00879 -0.08962 -0.08089 0.01039 D50 -3.10649 -0.00016 0.00192 -0.02338 -0.02136 -3.12785 D51 -3.08414 -0.00112 0.00082 -0.05462 -0.05389 -3.13803 D52 0.00127 -0.00023 -0.00605 0.01162 0.00564 0.00692 D53 0.20843 -0.00116 0.01333 -0.06434 -0.05103 0.15740 D54 2.38218 -0.00131 0.01616 -0.06643 -0.05022 2.33196 D55 -1.89503 0.00137 0.01825 -0.03009 -0.01168 -1.90671 D56 -1.90699 -0.00163 0.01420 -0.07447 -0.06040 -1.96739 D57 0.26676 -0.00179 0.01703 -0.07656 -0.05959 0.20716 D58 2.27274 0.00090 0.01912 -0.04021 -0.02105 2.25168 D59 2.28445 -0.00195 0.01466 -0.06380 -0.04934 2.23511 D60 -1.82499 -0.00211 0.01749 -0.06590 -0.04853 -1.87352 D61 0.18099 0.00057 0.01958 -0.02955 -0.00999 0.17100 D62 -1.18095 -0.00179 -0.05776 0.09836 0.04057 -1.14038 D63 1.88492 0.00033 -0.00009 0.04363 0.04326 1.92818 D64 0.91547 -0.00116 -0.05697 0.09501 0.03820 0.95367 D65 -2.30184 0.00096 0.00070 0.04029 0.04089 -2.26096 D66 3.04495 -0.00100 -0.05743 0.10018 0.04316 3.08811 D67 -0.17236 0.00112 0.00024 0.04546 0.04585 -0.12651 D68 0.86101 0.00189 0.00972 0.10888 0.11833 0.97933 D69 -2.20492 -0.00251 -0.02974 0.00942 -0.02068 -2.22560 D70 2.92872 0.00261 0.00706 0.10307 0.10972 3.03845 D71 -0.13721 -0.00179 -0.03240 0.00361 -0.02928 -0.16649 D72 -1.29139 0.00323 0.00597 0.12816 0.13438 -1.15701 D73 1.92586 -0.00117 -0.03350 0.02870 -0.00462 1.92124 D74 0.09157 -0.00238 -0.02271 -0.04586 -0.06856 0.02301 D75 -3.11919 -0.00044 0.02954 -0.09600 -0.06604 3.09795 D76 0.03154 0.00275 0.03569 0.02680 0.06257 0.09410 D77 -3.04070 -0.00124 -0.00038 -0.06422 -0.06491 -3.10561 D78 0.21706 -0.00016 0.01150 -0.06792 -0.05646 0.16060 D79 -1.85509 -0.00070 0.01222 -0.08132 -0.06909 -1.92417 D80 2.35171 -0.00072 0.01379 -0.08307 -0.06935 2.28236 D81 -1.83892 -0.00043 0.01336 -0.07668 -0.06327 -1.90219 D82 2.37211 -0.00098 0.01409 -0.09008 -0.07590 2.29622 D83 0.29572 -0.00099 0.01565 -0.09183 -0.07616 0.21956 D84 2.34575 0.00012 0.01438 -0.07003 -0.05572 2.29004 D85 0.27360 -0.00043 0.01510 -0.08342 -0.06834 0.20526 D86 -1.80279 -0.00044 0.01667 -0.08518 -0.06860 -1.87140 Item Value Threshold Converged? Maximum Force 0.019060 0.000450 NO RMS Force 0.002501 0.000300 NO Maximum Displacement 0.164167 0.001800 NO RMS Displacement 0.042655 0.001200 NO Predicted change in Energy=-2.914653D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367097 1.582588 -0.189186 2 1 0 -0.450274 2.280030 -0.297816 3 6 0 2.304851 -0.091445 0.184867 4 1 0 3.091128 -0.805300 0.377380 5 6 0 0.051953 0.451094 0.767390 6 1 0 -0.907057 0.374022 1.237978 7 6 0 1.037292 -0.407415 0.953315 8 1 0 0.974057 -1.267764 1.586952 9 6 0 1.638015 2.340703 0.296793 10 1 0 1.926963 3.053910 -0.460853 11 6 0 2.733631 1.321303 0.641784 12 1 0 3.695185 1.596736 0.224330 13 6 0 1.374715 3.071621 1.596513 14 8 0 0.642382 3.981848 1.808820 15 6 0 2.827695 1.383224 2.158173 16 8 0 3.469427 0.707395 2.893543 17 8 0 2.078312 2.450880 2.611895 18 6 0 0.734888 0.916755 -1.545269 19 1 0 -0.106304 0.314622 -1.861511 20 1 0 0.916661 1.668347 -2.304484 21 6 0 1.989375 0.019410 -1.336383 22 1 0 2.851120 0.450375 -1.835763 23 1 0 1.826136 -0.964093 -1.755401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079964 0.000000 3 C 2.587894 3.667096 0.000000 4 H 3.666517 4.745174 1.079296 0.000000 5 C 1.514805 2.175294 2.389400 3.311679 0.000000 6 H 2.262940 2.490015 3.412046 4.256396 1.071024 7 C 2.390519 3.316707 1.515604 2.169851 1.320037 8 H 3.412854 4.262383 2.262870 2.481718 2.115757 9 C 1.557609 2.172141 2.524390 3.466319 2.511510 10 H 2.161428 2.505340 3.233112 4.117210 3.434952 11 C 2.521758 3.455323 1.545471 2.172591 2.822134 12 H 3.353708 4.233717 2.187359 2.481549 3.857531 13 C 2.534014 2.746941 3.586486 4.411674 3.050296 14 O 3.134366 2.920273 4.689642 5.564365 3.728190 15 C 3.406521 4.192998 2.518323 2.833771 3.241587 16 O 4.460227 5.293582 3.054719 2.960141 4.033032 17 O 3.395326 3.858672 3.522101 4.076955 3.392266 18 C 1.554852 2.195283 2.544528 3.494841 2.455939 19 H 2.151399 2.535012 3.188451 4.060840 2.637194 20 H 2.187204 2.503874 3.349747 4.247308 3.415528 21 C 2.528117 3.484382 1.557567 2.197950 2.892372 22 H 3.188023 4.075797 2.162158 2.555841 3.822532 23 H 3.326772 4.222669 2.180671 2.484789 3.393370 6 7 8 9 10 6 H 0.000000 7 C 2.114750 0.000000 8 H 2.521078 1.070371 0.000000 9 C 3.351277 2.888606 3.889266 0.000000 10 H 4.254350 3.843457 4.876310 1.079899 0.000000 11 C 3.808858 2.441943 3.269971 1.535764 2.206457 12 H 4.868587 3.407702 4.179310 2.188763 2.391536 13 C 3.551347 3.554047 4.357852 1.514213 2.130269 14 O 3.967748 4.489262 5.264756 2.443536 2.768146 15 C 3.976634 2.804214 3.284814 2.407663 3.234473 16 O 4.691017 3.304931 3.440248 3.572796 4.374620 17 O 3.887597 3.464746 4.012256 2.359173 3.135017 18 C 3.276737 2.843905 3.826242 2.497290 2.676646 19 H 3.201806 3.122882 3.944999 3.435976 3.687779 20 H 4.189302 3.864788 4.875173 2.781916 2.517831 21 C 3.891324 2.516219 3.351652 2.859916 3.158899 22 H 4.855678 3.435802 4.265014 3.097218 3.085910 23 H 4.268631 2.875640 3.462597 3.894685 4.222602 11 12 13 14 15 11 C 0.000000 12 H 1.083843 0.000000 13 C 2.412835 3.072906 0.000000 14 O 3.579636 4.185567 1.187392 0.000000 15 C 1.520566 2.130229 2.297237 3.413282 0.000000 16 O 2.447181 2.822515 3.414626 4.459916 1.187153 17 O 2.363625 3.007375 1.382522 2.247373 1.381061 18 C 2.990289 3.515282 3.863110 4.544586 4.279360 19 H 3.917285 4.521710 4.663945 5.242175 5.090002 20 H 3.478838 3.757689 4.170943 4.727238 4.862988 21 C 2.482334 2.798851 4.277345 5.235227 3.843786 22 H 2.628794 2.504111 4.564123 5.534691 4.101498 23 H 3.434105 3.737716 5.265557 6.210255 4.672160 16 17 18 19 20 16 O 0.000000 17 O 2.248170 0.000000 18 C 5.217718 4.630371 0.000000 19 H 5.962437 5.417333 1.081747 0.000000 20 H 5.870223 5.112002 1.083669 1.753639 0.000000 21 C 4.533889 4.637764 1.556470 2.180546 2.192471 22 H 4.776473 4.937703 2.186398 2.960650 2.333514 23 H 5.206434 5.549676 2.184620 2.319632 2.838728 21 22 23 21 C 0.000000 22 H 1.085226 0.000000 23 H 1.081435 1.748648 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 0.932969 -1.288750 0.306712 2 1 0 0.806588 -2.340330 0.517733 3 6 0 1.150388 1.253721 -0.124292 4 1 0 1.225097 2.321554 -0.262248 5 6 0 0.860142 -0.426232 1.549850 6 1 0 0.728873 -0.861551 2.519570 7 6 0 0.978179 0.870321 1.331870 8 1 0 0.960577 1.613828 2.101664 9 6 0 -0.149373 -0.828327 -0.714411 10 1 0 0.001633 -1.359409 -1.642491 11 6 0 -0.093216 0.699878 -0.855857 12 1 0 -0.115431 1.016163 -1.892286 13 6 0 -1.544069 -1.112163 -0.197596 14 8 0 -2.064723 -2.157386 0.017640 15 6 0 -1.366276 1.178078 -0.175590 16 8 0 -1.718202 2.288919 0.051371 17 8 0 -2.164806 0.086150 0.102568 18 6 0 2.314554 -0.998115 -0.344687 19 1 0 3.082352 -1.232015 0.380540 20 1 0 2.468294 -1.626651 -1.213965 21 6 0 2.378447 0.509239 -0.727311 22 1 0 2.356870 0.627805 -1.805826 23 1 0 3.296526 0.953238 -0.367454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2974624 0.9138110 0.6763876 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 836.5132334562 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= 3.22D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-4 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.012318 0.004374 -0.007926 Ang= -1.75 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) = -605.719222243 A.U. after 13 cycles NFock= 13 Conv=0.62D-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 -0.001097076 0.000106235 -0.001694688 2 1 -0.000392400 -0.000367080 0.000196246 3 6 -0.000671085 0.001271960 0.000520606 4 1 0.000326367 0.000448621 0.000268378 5 6 0.002410137 0.002924212 0.003909139 6 1 -0.000048597 0.000353990 0.000052436 7 6 -0.002480963 -0.002888131 -0.005643037 8 1 0.000055723 -0.000147843 0.000243517 9 6 0.000239219 -0.001983448 -0.001292202 10 1 0.001352958 0.000483951 0.000212180 11 6 -0.000164058 0.001525548 0.000758750 12 1 -0.000426358 -0.000966681 0.000136377 13 6 -0.006133239 -0.007247728 0.002985847 14 8 -0.001090994 0.005489526 -0.001031466 15 6 0.007971477 0.007565405 -0.002085222 16 8 -0.000288465 -0.005369474 0.002121946 17 8 -0.000388688 -0.000489142 -0.002483583 18 6 -0.000297567 0.000735720 0.001325040 19 1 0.000119638 0.000608976 -0.000980958 20 1 0.000393282 0.000512546 0.000646306 21 6 0.001158647 -0.001260138 0.000969865 22 1 -0.000414969 -0.000795354 -0.000199141 23 1 -0.000132987 -0.000511670 0.001063664 ------------------------------------------------------------------- Cartesian Forces: Max 0.007971477 RMS 0.002414970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004696596 RMS 0.000996582 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.89D-03 DEPred=-2.91D-03 R= 6.48D-01 TightC=F SS= 1.41D+00 RLast= 4.59D-01 DXNew= 1.4270D+00 1.3772D+00 Trust test= 6.48D-01 RLast= 4.59D-01 DXMaxT set to 1.38D+00 ITU= 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00328 0.00548 0.00693 0.00851 0.00908 Eigenvalues --- 0.01534 0.01791 0.02122 0.02971 0.03270 Eigenvalues --- 0.03733 0.04166 0.04434 0.04478 0.04658 Eigenvalues --- 0.04878 0.05006 0.05055 0.05193 0.05476 Eigenvalues --- 0.05885 0.06630 0.07490 0.07685 0.07755 Eigenvalues --- 0.08341 0.08616 0.08847 0.09529 0.10692 Eigenvalues --- 0.12157 0.15960 0.15996 0.16395 0.18521 Eigenvalues --- 0.21628 0.23509 0.24755 0.24982 0.25124 Eigenvalues --- 0.25711 0.25994 0.26580 0.28085 0.28521 Eigenvalues --- 0.29218 0.29770 0.30369 0.33877 0.36794 Eigenvalues --- 0.37184 0.37220 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37256 0.37403 Eigenvalues --- 0.50257 0.80162 0.83415 RFO step: Lambda=-3.02465259D-03 EMin= 3.28206044D-03 Quartic linear search produced a step of -0.18301. Iteration 1 RMS(Cart)= 0.04395842 RMS(Int)= 0.00127037 Iteration 2 RMS(Cart)= 0.00149414 RMS(Int)= 0.00063272 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00063272 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04084 0.00004 -0.00021 0.00097 0.00076 2.04160 R2 2.86257 -0.00078 -0.00033 -0.00505 -0.00545 2.85712 R3 2.94345 -0.00150 0.00132 -0.01318 -0.01202 2.93143 R4 2.93825 -0.00111 -0.00058 0.00376 0.00319 2.94144 R5 2.03957 -0.00001 -0.00031 0.00121 0.00090 2.04047 R6 2.86408 0.00021 0.00143 -0.00995 -0.00840 2.85567 R7 2.92052 0.00123 0.00200 -0.00409 -0.00209 2.91843 R8 2.94337 -0.00185 -0.00054 -0.00473 -0.00517 2.93820 R9 2.02394 0.00004 0.00001 0.00017 0.00018 2.02412 R10 2.49451 -0.00003 0.00011 -0.00143 -0.00126 2.49325 R11 2.02271 0.00026 -0.00011 0.00173 0.00163 2.02433 R12 2.04071 0.00053 0.00012 0.00135 0.00147 2.04219 R13 2.90217 0.00038 -0.00087 0.00263 0.00065 2.90282 R14 2.86145 0.00036 0.00122 -0.00623 -0.00541 2.85604 R15 2.04817 -0.00068 -0.00029 0.00009 -0.00020 2.04796 R16 2.87345 -0.00073 0.00234 -0.01161 -0.00933 2.86412 R17 2.24385 0.00470 0.00395 -0.01281 -0.00886 2.23499 R18 2.61259 0.00069 0.00241 -0.01332 -0.01025 2.60234 R19 2.24339 0.00422 0.00404 -0.01409 -0.01006 2.23334 R20 2.60983 0.00126 0.00152 -0.00712 -0.00476 2.60507 R21 2.04421 -0.00015 -0.00004 0.00049 0.00045 2.04466 R22 2.04784 -0.00003 -0.00050 0.00173 0.00124 2.04907 R23 2.94130 0.00104 0.00004 0.00250 0.00271 2.94401 R24 2.05078 -0.00055 -0.00010 -0.00026 -0.00036 2.05042 R25 2.04362 0.00007 -0.00015 0.00109 0.00095 2.04456 A1 1.96974 0.00000 -0.00014 0.00007 -0.00037 1.96937 A2 1.91198 0.00008 0.00117 -0.00367 -0.00236 1.90963 A3 1.94749 0.00022 -0.00012 0.00297 0.00298 1.95048 A4 1.91376 -0.00033 0.00248 -0.03068 -0.02837 1.88540 A5 1.85469 0.00023 -0.00132 0.02157 0.02031 1.87500 A6 1.86245 -0.00022 -0.00223 0.01021 0.00774 1.87019 A7 1.96162 0.00036 0.00086 -0.00036 0.00046 1.96209 A8 1.92810 -0.00028 0.00046 -0.00655 -0.00581 1.92229 A9 1.94856 -0.00021 -0.00108 0.00239 0.00148 1.95004 A10 1.84700 0.00046 0.00438 0.00027 0.00460 1.85161 A11 1.91840 -0.00083 -0.00250 -0.00403 -0.00651 1.91189 A12 1.85448 0.00052 -0.00206 0.00860 0.00619 1.86066 A13 2.11472 -0.00023 0.00017 -0.00408 -0.00383 2.11090 A14 2.00363 -0.00011 -0.00057 0.00216 0.00140 2.00503 A15 2.16481 0.00034 0.00031 0.00187 0.00227 2.16708 A16 2.00125 0.00029 -0.00018 0.00139 0.00127 2.00252 A17 2.11429 -0.00017 0.00015 -0.00360 -0.00334 2.11095 A18 2.16764 -0.00011 -0.00023 0.00219 0.00207 2.16971 A19 1.89744 0.00016 -0.00072 0.01476 0.01409 1.91153 A20 1.90616 0.00149 0.00065 0.00254 0.00260 1.90876 A21 1.93999 -0.00204 -0.00051 -0.02570 -0.02551 1.91448 A22 1.98789 -0.00092 -0.00186 -0.00225 -0.00395 1.98394 A23 1.90703 0.00065 0.00253 -0.00001 0.00264 1.90968 A24 1.82517 0.00057 -0.00007 0.00888 0.00839 1.83356 A25 1.92030 -0.00154 -0.00184 0.00613 0.00372 1.92401 A26 1.94397 0.00058 0.00208 -0.01698 -0.01475 1.92922 A27 1.92754 0.00035 0.00649 -0.01681 -0.00975 1.91779 A28 1.95811 0.00065 -0.00208 0.01440 0.01250 1.97061 A29 1.81432 0.00094 0.00093 0.00298 0.00372 1.81804 A30 1.89534 -0.00094 -0.00560 0.01125 0.00539 1.90073 A31 2.25331 -0.00073 0.00005 0.00508 0.00254 2.25585 A32 1.90200 -0.00147 -0.00043 -0.00704 -0.00999 1.89201 A33 2.12557 0.00238 0.00034 0.01043 0.00818 2.13375 A34 2.24977 -0.00044 0.00031 0.00112 -0.00195 2.24782 A35 1.90238 -0.00135 -0.00058 -0.00257 -0.00574 1.89664 A36 2.12929 0.00198 0.00013 0.00879 0.00544 2.13473 A37 1.96272 0.00165 -0.00019 0.01480 0.01631 1.97903 A38 1.88535 -0.00002 -0.00109 0.00661 0.00571 1.89106 A39 1.93233 -0.00007 -0.00031 -0.00668 -0.00675 1.92558 A40 1.89704 0.00003 -0.00023 0.00699 0.00603 1.90307 A41 1.88776 -0.00009 0.00058 -0.00459 -0.00412 1.88364 A42 1.92311 0.00013 0.00036 -0.00160 -0.00102 1.92209 A43 1.93766 0.00002 0.00064 -0.00063 0.00018 1.93784 A44 1.91278 0.00008 -0.00088 -0.00072 -0.00222 1.91056 A45 1.89322 -0.00015 -0.00110 0.00870 0.00777 1.90099 A46 1.92227 -0.00036 0.00133 -0.01202 -0.01048 1.91179 A47 1.92762 -0.00002 -0.00066 0.00243 0.00188 1.92950 A48 1.92907 0.00040 0.00196 0.00078 0.00294 1.93201 A49 1.87835 0.00003 -0.00070 0.00094 0.00015 1.87850 D1 0.03343 0.00014 -0.00446 0.01039 0.00593 0.03936 D2 -3.11477 -0.00086 -0.00925 0.00197 -0.00714 -3.12191 D3 2.17004 0.00000 -0.00122 -0.01656 -0.01735 2.15269 D4 -0.97816 -0.00100 -0.00600 -0.02498 -0.03042 -1.00858 D5 -2.10643 -0.00029 -0.00333 -0.00818 -0.01181 -2.11824 D6 1.02855 -0.00129 -0.00811 -0.01659 -0.02488 1.00367 D7 -1.10365 -0.00015 -0.00751 0.05358 0.04605 -1.05760 D8 3.00098 -0.00009 -0.00515 0.04498 0.03982 3.04080 D9 0.99608 -0.00051 -0.00516 0.04721 0.04246 1.03854 D10 3.00892 0.00002 -0.00986 0.07666 0.06659 3.07551 D11 0.83037 0.00008 -0.00749 0.06806 0.06036 0.89073 D12 -1.17453 -0.00034 -0.00750 0.07029 0.06299 -1.11154 D13 1.00717 0.00002 -0.00833 0.06115 0.05293 1.06010 D14 -1.17138 0.00008 -0.00597 0.05255 0.04670 -1.12468 D15 3.10690 -0.00033 -0.00598 0.05478 0.04934 -3.12694 D16 -1.13623 0.00021 -0.00650 0.05005 0.04350 -1.09273 D17 0.92777 0.00005 -0.00662 0.04465 0.03808 0.96585 D18 3.06044 0.00005 -0.00618 0.04422 0.03795 3.09839 D19 1.01763 0.00050 -0.00761 0.06632 0.05876 1.07639 D20 3.08163 0.00034 -0.00774 0.06092 0.05333 3.13496 D21 -1.06889 0.00034 -0.00729 0.06049 0.05321 -1.01568 D22 3.05894 0.00012 -0.00646 0.04643 0.03976 3.09871 D23 -1.16025 -0.00004 -0.00659 0.04103 0.03434 -1.12591 D24 0.97242 -0.00004 -0.00614 0.04060 0.03422 1.00664 D25 3.12329 -0.00097 -0.00754 -0.00783 -0.01554 3.10775 D26 -0.02154 0.00032 0.00300 -0.01423 -0.01127 -0.03282 D27 1.01734 -0.00113 -0.01153 0.00023 -0.01166 1.00568 D28 -2.12749 0.00015 -0.00099 -0.00617 -0.00740 -2.13489 D29 -0.97824 -0.00159 -0.01020 -0.00802 -0.01817 -0.99641 D30 2.16012 -0.00031 0.00034 -0.01442 -0.01391 2.14621 D31 3.09032 0.00002 -0.00669 0.05307 0.04634 3.13666 D32 0.90763 -0.00011 -0.00414 0.04217 0.03812 0.94576 D33 -1.19993 0.00047 -0.00292 0.05065 0.04741 -1.15252 D34 -1.06526 0.00059 -0.00260 0.04909 0.04643 -1.01883 D35 3.03524 0.00046 -0.00004 0.03819 0.03821 3.07345 D36 0.92767 0.00103 0.00117 0.04667 0.04750 0.97517 D37 0.97391 0.00010 -0.00439 0.04862 0.04407 1.01799 D38 -1.20877 -0.00002 -0.00183 0.03772 0.03585 -1.17291 D39 2.96685 0.00055 -0.00062 0.04620 0.04514 3.01199 D40 3.01562 0.00023 -0.00644 0.04792 0.04153 3.05715 D41 -1.16178 0.00016 -0.00844 0.05577 0.04727 -1.11451 D42 0.88978 -0.00009 -0.00918 0.05519 0.04602 0.93580 D43 0.82647 0.00052 -0.00495 0.04965 0.04469 0.87116 D44 2.93226 0.00045 -0.00694 0.05750 0.05042 2.98268 D45 -1.29937 0.00020 -0.00768 0.05692 0.04918 -1.25019 D46 -1.16433 0.00010 -0.00778 0.04674 0.03922 -1.12511 D47 0.94146 0.00004 -0.00977 0.05459 0.04495 0.98641 D48 2.99302 -0.00022 -0.01051 0.05401 0.04370 3.03672 D49 0.01039 0.00182 0.01480 -0.00478 0.01009 0.02048 D50 -3.12785 0.00049 0.00391 0.00186 0.00567 -3.12218 D51 -3.13803 0.00078 0.00986 -0.01349 -0.00349 -3.14152 D52 0.00692 -0.00055 -0.00103 -0.00686 -0.00790 -0.00099 D53 0.15740 0.00009 0.00934 -0.07788 -0.06868 0.08872 D54 2.33196 0.00016 0.00919 -0.08494 -0.07602 2.25593 D55 -1.90671 -0.00009 0.00214 -0.06283 -0.06112 -1.96783 D56 -1.96739 -0.00059 0.01105 -0.09725 -0.08610 -2.05349 D57 0.20716 -0.00052 0.01091 -0.10431 -0.09344 0.11372 D58 2.25168 -0.00077 0.00385 -0.08220 -0.07854 2.17314 D59 2.23511 -0.00126 0.00903 -0.10180 -0.09265 2.14246 D60 -1.87352 -0.00119 0.00888 -0.10887 -0.09999 -1.97351 D61 0.17100 -0.00144 0.00183 -0.08675 -0.08509 0.08591 D62 -1.14038 -0.00046 -0.00742 -0.05106 -0.05888 -1.19926 D63 1.92818 0.00244 -0.00792 0.08317 0.07448 2.00266 D64 0.95367 -0.00112 -0.00699 -0.04884 -0.05566 0.89801 D65 -2.26096 0.00179 -0.00748 0.08539 0.07771 -2.18325 D66 3.08811 -0.00153 -0.00790 -0.04639 -0.05405 3.03406 D67 -0.12651 0.00137 -0.00839 0.08785 0.07932 -0.04719 D68 0.97933 -0.00096 -0.02166 -0.07206 -0.09304 0.88629 D69 -2.22560 0.00260 0.00378 0.06176 0.06589 -2.15971 D70 3.03845 -0.00207 -0.02008 -0.07129 -0.09133 2.94712 D71 -0.16649 0.00149 0.00536 0.06253 0.06761 -0.09888 D72 -1.15701 -0.00128 -0.02459 -0.04768 -0.07216 -1.22917 D73 1.92124 0.00228 0.00085 0.08615 0.08677 2.00801 D74 0.02301 -0.00047 0.01255 -0.05210 -0.03972 -0.01670 D75 3.09795 0.00204 0.01209 0.07023 0.08219 -3.10305 D76 0.09410 -0.00068 -0.01145 -0.00748 -0.01877 0.07533 D77 -3.10561 0.00249 0.01188 0.11501 0.12749 -2.97813 D78 0.16060 -0.00047 0.01033 -0.07136 -0.06106 0.09954 D79 -1.92417 -0.00032 0.01264 -0.08314 -0.07043 -1.99460 D80 2.28236 -0.00060 0.01269 -0.08634 -0.07369 2.20867 D81 -1.90219 -0.00053 0.01158 -0.08264 -0.07104 -1.97323 D82 2.29622 -0.00039 0.01389 -0.09442 -0.08041 2.21581 D83 0.21956 -0.00067 0.01394 -0.09761 -0.08367 0.13589 D84 2.29004 -0.00052 0.01020 -0.07544 -0.06536 2.22468 D85 0.20526 -0.00038 0.01251 -0.08723 -0.07472 0.13053 D86 -1.87140 -0.00066 0.01256 -0.09042 -0.07799 -1.94938 Item Value Threshold Converged? Maximum Force 0.004697 0.000450 NO RMS Force 0.000997 0.000300 NO Maximum Displacement 0.176796 0.001800 NO RMS Displacement 0.043859 0.001200 NO Predicted change in Energy=-2.104905D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368931 1.590931 -0.208599 2 1 0 -0.449269 2.286049 -0.329230 3 6 0 2.303857 -0.079360 0.195898 4 1 0 3.092099 -0.785899 0.408929 5 6 0 0.057117 0.481822 0.770462 6 1 0 -0.903645 0.414910 1.239239 7 6 0 1.038506 -0.378015 0.966152 8 1 0 0.975526 -1.229240 1.613444 9 6 0 1.618757 2.350431 0.308568 10 1 0 1.903413 3.107589 -0.408056 11 6 0 2.735887 1.342249 0.617138 12 1 0 3.680537 1.604953 0.155506 13 6 0 1.304318 3.005718 1.633675 14 8 0 0.581271 3.912007 1.867418 15 6 0 2.890089 1.408992 2.123422 16 8 0 3.498732 0.690818 2.837917 17 8 0 2.081477 2.415985 2.605600 18 6 0 0.763068 0.923949 -1.558640 19 1 0 -0.083037 0.351873 -1.915752 20 1 0 0.990947 1.681199 -2.300529 21 6 0 1.984291 -0.014556 -1.324357 22 1 0 2.856794 0.356819 -1.851730 23 1 0 1.777582 -1.010376 -1.693406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080366 0.000000 3 C 2.587939 3.667509 0.000000 4 H 3.666920 4.745843 1.079770 0.000000 5 C 1.511923 2.172782 2.385977 3.308917 0.000000 6 H 2.258032 2.483489 3.408948 4.254094 1.071118 7 C 2.388539 3.314925 1.511158 2.166589 1.319370 8 H 3.411915 4.261605 2.257459 2.475335 2.117033 9 C 1.551246 2.165100 2.527042 3.466608 2.478661 10 H 2.166719 2.493241 3.268296 4.152070 3.419410 11 C 2.519159 3.454213 1.544366 2.167776 2.817738 12 H 3.331591 4.213568 2.175727 2.475208 3.843014 13 C 2.504105 2.728733 3.547392 4.367210 2.944605 14 O 3.121270 2.920790 4.657498 5.522840 3.639260 15 C 3.439136 4.235096 2.504836 2.792461 3.273511 16 O 4.459497 5.306815 3.000193 2.871590 4.020293 17 O 3.396063 3.877472 3.476041 4.012328 3.347649 18 C 1.556542 2.199210 2.541469 3.495610 2.473572 19 H 2.157292 2.528282 3.215943 4.096358 2.693005 20 H 2.184313 2.515171 3.324974 4.224047 3.426591 21 C 2.536118 3.493604 1.554830 2.196926 2.889403 22 H 3.226821 4.119464 2.165357 2.543963 3.837930 23 H 3.309947 4.205503 2.170997 2.489610 3.355190 6 7 8 9 10 6 H 0.000000 7 C 2.115480 0.000000 8 H 2.524785 1.071232 0.000000 9 C 3.312838 2.865924 3.863999 0.000000 10 H 4.224177 3.845249 4.873963 1.080679 0.000000 11 C 3.806988 2.441765 3.271705 1.536107 2.204645 12 H 4.858538 3.401416 4.180348 2.197749 2.394511 13 C 3.426801 3.459175 4.247751 1.511351 2.130248 14 O 3.850879 4.407451 5.162592 2.438218 2.751895 15 C 4.020248 2.821528 3.299378 2.407548 3.204238 16 O 4.691781 3.270873 3.398900 3.561773 4.349961 17 O 3.844763 3.403235 3.936390 2.344091 3.097118 18 C 3.296237 2.854042 3.839724 2.500704 2.718918 19 H 3.260573 3.177415 4.009451 3.440629 3.716598 20 H 4.209860 3.861843 4.877507 2.765755 2.539417 21 C 3.885438 2.504604 3.335226 2.897106 3.254833 22 H 4.868096 3.433163 4.249962 3.189688 3.249595 23 H 4.221471 2.831848 3.409758 3.915118 4.315738 11 12 13 14 15 11 C 0.000000 12 H 1.083735 0.000000 13 C 2.418649 3.129463 0.000000 14 O 3.578997 4.225942 1.182705 0.000000 15 C 1.515626 2.129765 2.303054 3.414859 0.000000 16 O 2.436832 2.839722 3.409459 4.453033 1.181830 17 O 2.352687 3.036070 1.377099 2.243571 1.378544 18 C 2.966648 3.451621 3.849362 4.549661 4.279844 19 H 3.916977 4.474908 4.643929 5.237196 5.125612 20 H 3.416502 3.643050 4.162993 4.745115 4.822051 21 C 2.484999 2.773095 4.281865 5.251075 3.838507 22 H 2.661015 2.503075 4.644878 5.625782 4.112178 23 H 3.433921 3.725542 5.236646 6.191969 4.653943 16 17 18 19 20 16 O 0.000000 17 O 2.244723 0.000000 18 C 5.183427 4.615763 0.000000 19 H 5.961654 5.421098 1.081986 0.000000 20 H 5.802884 5.079298 1.084322 1.751742 0.000000 21 C 4.485042 4.621854 1.557904 2.181252 2.194363 22 H 4.745147 4.970822 2.188887 2.940532 2.331692 23 H 5.137052 5.505793 2.188382 2.316692 2.869141 21 22 23 21 C 0.000000 22 H 1.085037 0.000000 23 H 1.081935 1.748996 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 0.938876 -1.310019 0.251124 2 1 0 0.823908 -2.371494 0.416184 3 6 0 1.128476 1.251533 -0.064999 4 1 0 1.180844 2.326180 -0.156078 5 6 0 0.815152 -0.501646 1.522791 6 1 0 0.668076 -0.982096 2.468745 7 6 0 0.925934 0.803429 1.363909 8 1 0 0.879370 1.515201 2.163127 9 6 0 -0.152385 -0.820661 -0.736825 10 1 0 -0.043469 -1.336966 -1.679922 11 6 0 -0.079821 0.708852 -0.859091 12 1 0 -0.042392 1.048528 -1.887537 13 6 0 -1.521972 -1.104162 -0.164077 14 8 0 -2.059575 -2.143003 0.010802 15 6 0 -1.370318 1.192984 -0.228729 16 8 0 -1.681761 2.293597 0.068555 17 8 0 -2.147124 0.097691 0.083183 18 6 0 2.318779 -0.971134 -0.384366 19 1 0 3.094912 -1.265416 0.309686 20 1 0 2.459774 -1.533449 -1.300704 21 6 0 2.392183 0.561814 -0.652220 22 1 0 2.438265 0.760513 -1.717913 23 1 0 3.278972 0.986778 -0.201007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3015436 0.9253032 0.6817908 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 838.9141953899 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= 3.15D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-4 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.012176 0.004667 0.000295 Ang= -1.49 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) = -605.719452741 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 0.000744581 -0.000425351 -0.003444282 2 1 -0.000336634 -0.000842236 -0.000284467 3 6 0.000461021 0.000624212 0.000083987 4 1 0.000000122 0.000459357 0.000013444 5 6 -0.001792152 -0.001011165 0.000410227 6 1 0.000173366 -0.000035243 0.000465795 7 6 -0.003054220 -0.004009960 -0.002527043 8 1 -0.000259593 0.000685533 0.000218311 9 6 -0.003321267 -0.003420961 -0.004110035 10 1 0.000704330 0.000655237 0.000852828 11 6 0.006132356 0.005081713 -0.001555211 12 1 -0.001229708 0.000454287 -0.000947468 13 6 0.018557604 -0.000878133 -0.004725300 14 8 -0.012926987 0.007212278 0.002922992 15 6 -0.016116171 0.000260382 -0.007512208 16 8 0.012683068 -0.005888895 0.008969482 17 8 0.000724922 0.001075095 0.007283801 18 6 -0.001733373 0.000276859 0.001509967 19 1 -0.000010723 0.000593953 -0.000398284 20 1 0.000344985 0.000239219 0.001032689 21 6 0.001031230 -0.000752832 0.001003161 22 1 -0.000329557 -0.000505303 0.000157747 23 1 -0.000447200 0.000151956 0.000579866 ------------------------------------------------------------------- Cartesian Forces: Max 0.018557604 RMS 0.004526742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015532990 RMS 0.002041537 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.30D-04 DEPred=-2.10D-03 R= 1.10D-01 Trust test= 1.10D-01 RLast= 5.37D-01 DXMaxT set to 1.38D+00 ITU= 0 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00580 0.00696 0.00908 0.01486 Eigenvalues --- 0.01592 0.01970 0.02086 0.02929 0.03422 Eigenvalues --- 0.03873 0.04196 0.04441 0.04571 0.04870 Eigenvalues --- 0.04931 0.05023 0.05136 0.05350 0.05631 Eigenvalues --- 0.05927 0.06669 0.07463 0.07713 0.07740 Eigenvalues --- 0.08401 0.08841 0.08961 0.09588 0.10707 Eigenvalues --- 0.12118 0.15936 0.15985 0.16039 0.18753 Eigenvalues --- 0.22269 0.23471 0.24595 0.24905 0.24959 Eigenvalues --- 0.25723 0.26072 0.26533 0.28080 0.28534 Eigenvalues --- 0.29162 0.29999 0.30753 0.34133 0.36823 Eigenvalues --- 0.37183 0.37211 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37232 0.37241 0.37398 Eigenvalues --- 0.50211 0.80229 0.84853 RFO step: Lambda=-2.00599346D-03 EMin= 3.02048814D-03 Quartic linear search produced a step of -0.46098. Iteration 1 RMS(Cart)= 0.03599934 RMS(Int)= 0.00123999 Iteration 2 RMS(Cart)= 0.00123683 RMS(Int)= 0.00017566 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00017565 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04160 -0.00026 -0.00035 -0.00102 -0.00137 2.04023 R2 2.85712 0.00171 0.00251 -0.00109 0.00158 2.85870 R3 2.93143 0.00332 0.00554 -0.00660 -0.00099 2.93044 R4 2.94144 -0.00282 -0.00147 -0.00587 -0.00735 2.93409 R5 2.04047 -0.00030 -0.00041 -0.00083 -0.00124 2.03923 R6 2.85567 0.00238 0.00387 0.00195 0.00572 2.86140 R7 2.91843 0.00321 0.00096 0.00824 0.00918 2.92760 R8 2.93820 -0.00150 0.00238 -0.01137 -0.00906 2.92915 R9 2.02412 0.00005 -0.00008 0.00010 0.00002 2.02414 R10 2.49325 0.00022 0.00058 0.00091 0.00156 2.49481 R11 2.02433 -0.00040 -0.00075 0.00054 -0.00021 2.02412 R12 2.04219 0.00008 -0.00068 0.00143 0.00076 2.04294 R13 2.90282 -0.00003 -0.00030 -0.00608 -0.00604 2.89679 R14 2.85604 0.00348 0.00249 0.00738 0.00992 2.86596 R15 2.04796 -0.00056 0.00009 -0.00311 -0.00302 2.04495 R16 2.86412 0.00347 0.00430 0.00240 0.00680 2.87091 R17 2.23499 0.01401 0.00408 0.01735 0.02143 2.25642 R18 2.60234 0.00408 0.00472 0.00913 0.01359 2.61593 R19 2.23334 0.01553 0.00464 0.01796 0.02259 2.25593 R20 2.60507 0.00245 0.00219 0.00830 0.01025 2.61532 R21 2.04466 -0.00017 -0.00021 -0.00076 -0.00097 2.04369 R22 2.04907 -0.00047 -0.00057 -0.00153 -0.00210 2.04697 R23 2.94401 0.00026 -0.00125 0.00698 0.00562 2.94963 R24 2.05042 -0.00051 0.00017 -0.00243 -0.00226 2.04816 R25 2.04456 -0.00025 -0.00044 -0.00065 -0.00109 2.04347 A1 1.96937 -0.00045 0.00017 -0.00261 -0.00222 1.96715 A2 1.90963 -0.00003 0.00109 0.00286 0.00386 1.91349 A3 1.95048 0.00002 -0.00138 0.00123 -0.00021 1.95027 A4 1.88540 0.00160 0.01308 -0.01343 -0.00033 1.88507 A5 1.87500 -0.00071 -0.00936 0.01537 0.00590 1.88090 A6 1.87019 -0.00039 -0.00357 -0.00397 -0.00733 1.86286 A7 1.96209 0.00012 -0.00021 0.00173 0.00148 1.96357 A8 1.92229 -0.00053 0.00268 -0.00712 -0.00468 1.91761 A9 1.95004 0.00024 -0.00068 -0.00144 -0.00228 1.94776 A10 1.85161 0.00227 -0.00212 0.03062 0.02848 1.88009 A11 1.91189 -0.00159 0.00300 -0.02552 -0.02271 1.88918 A12 1.86066 -0.00044 -0.00285 0.00335 0.00090 1.86157 A13 2.11090 0.00045 0.00176 0.00067 0.00244 2.11333 A14 2.00503 -0.00029 -0.00064 -0.00222 -0.00301 2.00202 A15 2.16708 -0.00016 -0.00105 0.00109 0.00004 2.16712 A16 2.00252 -0.00034 -0.00059 -0.00003 -0.00125 2.00127 A17 2.11095 0.00064 0.00154 0.00111 0.00250 2.11345 A18 2.16971 -0.00030 -0.00096 -0.00113 -0.00223 2.16748 A19 1.91153 -0.00035 -0.00649 0.00971 0.00326 1.91479 A20 1.90876 0.00021 -0.00120 0.00742 0.00647 1.91523 A21 1.91448 0.00221 0.01176 -0.01235 -0.00091 1.91357 A22 1.98394 0.00038 0.00182 -0.01126 -0.00955 1.97439 A23 1.90968 -0.00096 -0.00122 0.00336 0.00203 1.91170 A24 1.83356 -0.00141 -0.00387 0.00227 -0.00137 1.83218 A25 1.92401 -0.00087 -0.00171 -0.00405 -0.00567 1.91834 A26 1.92922 0.00044 0.00680 -0.00777 -0.00104 1.92818 A27 1.91779 -0.00030 0.00449 0.00487 0.00908 1.92688 A28 1.97061 -0.00037 -0.00576 0.00209 -0.00373 1.96689 A29 1.81804 0.00096 -0.00171 0.00761 0.00614 1.82418 A30 1.90073 0.00017 -0.00249 -0.00161 -0.00399 1.89674 A31 2.25585 -0.00188 -0.00117 -0.00834 -0.00920 2.24665 A32 1.89201 0.00236 0.00461 -0.00127 0.00390 1.89591 A33 2.13375 -0.00028 -0.00377 0.01026 0.00680 2.14054 A34 2.24782 -0.00030 0.00090 -0.00468 -0.00363 2.24419 A35 1.89664 0.00116 0.00265 -0.00190 0.00129 1.89793 A36 2.13473 -0.00052 -0.00251 0.00869 0.00633 2.14106 A37 1.97903 -0.00326 -0.00752 -0.00072 -0.00834 1.97069 A38 1.89106 -0.00010 -0.00263 0.00399 0.00123 1.89229 A39 1.92558 -0.00032 0.00311 -0.01249 -0.00942 1.91616 A40 1.90307 0.00009 -0.00278 0.00757 0.00498 1.90805 A41 1.88364 0.00008 0.00190 -0.00204 -0.00011 1.88352 A42 1.92209 0.00031 0.00047 0.00532 0.00565 1.92774 A43 1.93784 -0.00005 -0.00008 -0.00230 -0.00237 1.93547 A44 1.91056 0.00046 0.00102 -0.00611 -0.00498 1.90558 A45 1.90099 -0.00033 -0.00358 0.00520 0.00156 1.90255 A46 1.91179 -0.00011 0.00483 -0.00857 -0.00374 1.90805 A47 1.92950 -0.00010 -0.00087 0.00465 0.00388 1.93338 A48 1.93201 -0.00011 -0.00135 0.00339 0.00189 1.93389 A49 1.87850 0.00017 -0.00007 0.00150 0.00143 1.87993 D1 0.03936 -0.00045 -0.00274 -0.01108 -0.01381 0.02556 D2 -3.12191 -0.00026 0.00329 -0.03619 -0.03294 3.12834 D3 2.15269 0.00033 0.00800 -0.01837 -0.01059 2.14210 D4 -1.00858 0.00052 0.01402 -0.04348 -0.02972 -1.03830 D5 -2.11824 0.00032 0.00544 -0.02191 -0.01630 -2.13454 D6 1.00367 0.00051 0.01147 -0.04702 -0.03543 0.96824 D7 -1.05760 0.00033 -0.02123 0.02814 0.00692 -1.05068 D8 3.04080 -0.00005 -0.01836 0.03067 0.01232 3.05312 D9 1.03854 0.00031 -0.01957 0.03065 0.01087 1.04941 D10 3.07551 -0.00011 -0.03069 0.03808 0.00746 3.08297 D11 0.89073 -0.00049 -0.02782 0.04061 0.01286 0.90359 D12 -1.11154 -0.00014 -0.02904 0.04059 0.01141 -1.10013 D13 1.06010 0.00011 -0.02440 0.02889 0.00448 1.06458 D14 -1.12468 -0.00027 -0.02153 0.03143 0.00988 -1.11480 D15 -3.12694 0.00009 -0.02274 0.03140 0.00842 -3.11852 D16 -1.09273 0.00053 -0.02005 0.04674 0.02671 -1.06601 D17 0.96585 0.00038 -0.01755 0.03950 0.02195 0.98779 D18 3.09839 0.00016 -0.01750 0.03359 0.01622 3.11462 D19 1.07639 -0.00052 -0.02709 0.05498 0.02791 1.10430 D20 3.13496 -0.00067 -0.02459 0.04774 0.02314 -3.12508 D21 -1.01568 -0.00088 -0.02453 0.04183 0.01742 -0.99826 D22 3.09871 0.00080 -0.01833 0.04504 0.02677 3.12548 D23 -1.12591 0.00064 -0.01583 0.03780 0.02200 -1.10390 D24 1.00664 0.00043 -0.01577 0.03189 0.01628 1.02292 D25 3.10775 -0.00017 0.00716 -0.04143 -0.03420 3.07355 D26 -0.03282 0.00073 0.00520 0.00520 0.01047 -0.02235 D27 1.00568 -0.00106 0.00538 -0.05354 -0.04818 0.95750 D28 -2.13489 -0.00016 0.00341 -0.00691 -0.00351 -2.13840 D29 -0.99641 -0.00097 0.00838 -0.06120 -0.05277 -1.04918 D30 2.14621 -0.00007 0.00641 -0.01457 -0.00811 2.13810 D31 3.13666 -0.00032 -0.02136 0.03319 0.01184 -3.13469 D32 0.94576 0.00048 -0.01757 0.03903 0.02142 0.96718 D33 -1.15252 0.00018 -0.02186 0.04285 0.02119 -1.13133 D34 -1.01883 0.00092 -0.02140 0.04996 0.02864 -0.99019 D35 3.07345 0.00171 -0.01762 0.05580 0.03823 3.11168 D36 0.97517 0.00141 -0.02190 0.05961 0.03799 1.01317 D37 1.01799 -0.00003 -0.02032 0.03697 0.01671 1.03470 D38 -1.17291 0.00077 -0.01653 0.04281 0.02629 -1.14662 D39 3.01199 0.00047 -0.02081 0.04662 0.02606 3.03805 D40 3.05715 0.00023 -0.01915 0.03699 0.01775 3.07491 D41 -1.11451 0.00019 -0.02179 0.04216 0.02041 -1.09410 D42 0.93580 0.00014 -0.02121 0.04209 0.02090 0.95670 D43 0.87116 0.00108 -0.02060 0.05464 0.03382 0.90498 D44 2.98268 0.00104 -0.02325 0.05981 0.03647 3.01915 D45 -1.25019 0.00099 -0.02267 0.05974 0.03696 -1.21323 D46 -1.12511 -0.00056 -0.01808 0.02958 0.01129 -1.11382 D47 0.98641 -0.00061 -0.02072 0.03475 0.01395 1.00036 D48 3.03672 -0.00065 -0.02015 0.03467 0.01444 3.05116 D49 0.02048 0.00069 -0.00465 0.05533 0.05059 0.07106 D50 -3.12218 -0.00024 -0.00261 0.00691 0.00435 -3.11783 D51 -3.14152 0.00090 0.00161 0.02930 0.03082 -3.11070 D52 -0.00099 -0.00004 0.00364 -0.01912 -0.01542 -0.01641 D53 0.08872 -0.00024 0.03166 -0.04999 -0.01821 0.07050 D54 2.25593 -0.00060 0.03505 -0.06172 -0.02653 2.22940 D55 -1.96783 0.00000 0.02818 -0.05792 -0.02947 -1.99731 D56 -2.05349 -0.00021 0.03969 -0.06024 -0.02055 -2.07405 D57 0.11372 -0.00056 0.04308 -0.07197 -0.02887 0.08485 D58 2.17314 0.00004 0.03621 -0.06817 -0.03181 2.14133 D59 2.14246 0.00168 0.04271 -0.05956 -0.01686 2.12560 D60 -1.97351 0.00132 0.04609 -0.07129 -0.02518 -1.99869 D61 0.08591 0.00192 0.03922 -0.06749 -0.02812 0.05779 D62 -1.19926 0.00252 0.02714 0.08505 0.11219 -1.08707 D63 2.00266 -0.00114 -0.03434 0.07217 0.03825 2.04091 D64 0.89801 0.00286 0.02566 0.09144 0.11689 1.01489 D65 -2.18325 -0.00080 -0.03582 0.07856 0.04294 -2.14031 D66 3.03406 0.00196 0.02492 0.08119 0.10582 3.13988 D67 -0.04719 -0.00170 -0.03656 0.06831 0.03187 -0.01532 D68 0.88629 0.00284 0.04289 0.07068 0.11319 0.99949 D69 -2.15971 -0.00115 -0.03038 0.04500 0.01459 -2.14512 D70 2.94712 0.00220 0.04210 0.07243 0.11436 3.06148 D71 -0.09888 -0.00179 -0.03117 0.04675 0.01576 -0.08312 D72 -1.22917 0.00238 0.03326 0.07824 0.11137 -1.11780 D73 2.00801 -0.00162 -0.04000 0.05256 0.01277 2.02078 D74 -0.01670 0.00073 0.01831 -0.04153 -0.02316 -0.03987 D75 -3.10305 -0.00254 -0.03789 -0.05258 -0.09102 3.08912 D76 0.07533 0.00057 0.00865 -0.00476 0.00383 0.07915 D77 -2.97813 -0.00313 -0.05877 -0.02761 -0.08711 -3.06523 D78 0.09954 -0.00019 0.02815 -0.05324 -0.02514 0.07440 D79 -1.99460 -0.00001 0.03247 -0.05869 -0.02631 -2.02091 D80 2.20867 -0.00009 0.03397 -0.06572 -0.03182 2.17685 D81 -1.97323 -0.00030 0.03275 -0.06586 -0.03312 -2.00635 D82 2.21581 -0.00013 0.03707 -0.07131 -0.03429 2.18152 D83 0.13589 -0.00021 0.03857 -0.07834 -0.03980 0.09609 D84 2.22468 -0.00056 0.03013 -0.06530 -0.03513 2.18955 D85 0.13053 -0.00039 0.03445 -0.07075 -0.03629 0.09424 D86 -1.94938 -0.00047 0.03595 -0.07777 -0.04180 -1.99119 Item Value Threshold Converged? Maximum Force 0.015533 0.000450 NO RMS Force 0.002042 0.000300 NO Maximum Displacement 0.254614 0.001800 NO RMS Displacement 0.036105 0.001200 NO Predicted change in Energy=-1.886081D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367943 1.595522 -0.214559 2 1 0 -0.446533 2.292301 -0.344000 3 6 0 2.290653 -0.082593 0.204631 4 1 0 3.075159 -0.789827 0.425671 5 6 0 0.040526 0.489757 0.764480 6 1 0 -0.920554 0.433481 1.234027 7 6 0 1.004758 -0.394610 0.940755 8 1 0 0.927857 -1.249116 1.582003 9 6 0 1.618048 2.347165 0.311751 10 1 0 1.912186 3.107393 -0.398367 11 6 0 2.735627 1.343116 0.616263 12 1 0 3.670743 1.601086 0.136644 13 6 0 1.299264 2.995162 1.645377 14 8 0 0.492688 3.840583 1.891229 15 6 0 2.922041 1.425759 2.121738 16 8 0 3.633467 0.769931 2.820943 17 8 0 2.108690 2.430486 2.616062 18 6 0 0.777189 0.933166 -1.557890 19 1 0 -0.072923 0.386123 -1.942123 20 1 0 1.035443 1.697987 -2.280178 21 6 0 1.980475 -0.030444 -1.313158 22 1 0 2.861914 0.313225 -1.841990 23 1 0 1.752585 -1.026804 -1.666241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079642 0.000000 3 C 2.586233 3.665146 0.000000 4 H 3.664533 4.742807 1.079115 0.000000 5 C 1.512758 2.171432 2.388322 3.310759 0.000000 6 H 2.260302 2.483964 3.411427 4.256247 1.071128 7 C 2.387657 3.313054 1.514185 2.169808 1.320197 8 H 3.410734 4.259116 2.261668 2.481725 2.116455 9 C 1.550720 2.166914 2.523409 3.460761 2.478609 10 H 2.168923 2.496174 3.268463 4.149683 3.421600 11 C 2.521884 3.456761 1.549221 2.168191 2.830858 12 H 3.321424 4.202470 2.178083 2.480871 3.848078 13 C 2.507133 2.738511 3.539939 4.355183 2.938955 14 O 3.080618 2.876728 4.633421 5.500701 3.563993 15 C 3.465619 4.263572 2.519736 2.794442 3.319846 16 O 4.534261 5.383389 3.061868 2.912367 4.149309 17 O 3.426336 3.912828 3.487645 4.012766 3.387047 18 C 1.552653 2.195055 2.535511 3.490542 2.476426 19 H 2.154411 2.515372 3.227188 4.110928 2.710962 20 H 2.173209 2.509630 3.304587 4.203722 3.423394 21 C 2.539870 3.496394 1.550037 2.190553 2.889739 22 H 3.242330 4.136004 2.161405 2.530708 3.845137 23 H 3.301697 4.195342 2.163612 2.486253 3.337590 6 7 8 9 10 6 H 0.000000 7 C 2.116263 0.000000 8 H 2.523656 1.071118 0.000000 9 C 3.310178 2.879080 3.875970 0.000000 10 H 4.223616 3.857551 4.885687 1.081078 0.000000 11 C 3.817948 2.474044 3.304596 1.532913 2.195495 12 H 4.862875 3.425912 4.211429 2.191084 2.376493 13 C 3.414529 3.474735 4.260969 1.516603 2.136623 14 O 3.746666 4.370638 5.117619 2.447751 2.791915 15 C 4.066716 2.895589 3.379799 2.413595 3.193529 16 O 4.834316 3.435314 3.596088 3.584080 4.334800 17 O 3.882572 3.465038 4.000389 2.357440 3.095738 18 C 3.305573 2.838662 3.826746 2.490379 2.712927 19 H 3.287652 3.175205 4.011862 3.432931 3.705287 20 H 4.215986 3.841134 4.859366 2.734768 2.509246 21 C 3.888360 2.482894 3.312873 2.902534 3.269178 22 H 4.876823 3.419609 4.231456 3.212897 3.285332 23 H 4.205908 2.784841 3.358674 3.913338 4.327189 11 12 13 14 15 11 C 0.000000 12 H 1.082139 0.000000 13 C 2.418981 3.137457 0.000000 14 O 3.590773 4.265436 1.194045 0.000000 15 C 1.519222 2.128824 2.307238 3.433113 0.000000 16 O 2.448525 2.810280 3.432508 4.489739 1.193786 17 O 2.361063 3.045559 1.384289 2.263894 1.383970 18 C 2.954737 3.419095 3.845166 4.520003 4.287504 19 H 3.917796 4.451117 4.643290 5.191127 5.154184 20 H 3.377266 3.577041 4.142734 4.720798 4.796897 21 C 2.485877 2.760583 4.286172 5.240845 3.847802 22 H 2.668263 2.495552 4.668660 5.656183 4.117339 23 H 3.434052 3.719614 5.229581 6.159090 4.661703 16 17 18 19 20 16 O 0.000000 17 O 2.263706 0.000000 18 C 5.230597 4.629982 0.000000 19 H 6.047433 5.451230 1.081472 0.000000 20 H 5.799350 5.065726 1.083211 1.750356 0.000000 21 C 4.523691 4.638037 1.560876 2.187594 2.194467 22 H 4.748349 4.992431 2.193426 2.937449 2.333575 23 H 5.186598 5.515232 2.191945 2.324856 2.883695 21 22 23 21 C 0.000000 22 H 1.083839 0.000000 23 H 1.081358 1.748478 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 0.980489 -1.302343 0.177726 2 1 0 0.900650 -2.373835 0.283358 3 6 0 1.094157 1.275691 0.006199 4 1 0 1.111829 2.354199 -0.025381 5 6 0 0.847736 -0.573942 1.496910 6 1 0 0.715204 -1.110863 2.414225 7 6 0 0.955212 0.739344 1.415378 8 1 0 0.906259 1.400608 2.256584 9 6 0 -0.134969 -0.787472 -0.768526 10 1 0 -0.029348 -1.247781 -1.740992 11 6 0 -0.103188 0.744219 -0.820838 12 1 0 -0.064074 1.126700 -1.832372 13 6 0 -1.493735 -1.131736 -0.189457 14 8 0 -1.960295 -2.208308 0.032035 15 6 0 -1.415986 1.174192 -0.188606 16 8 0 -1.798437 2.278453 0.055252 17 8 0 -2.168311 0.045374 0.085530 18 6 0 2.334120 -0.886455 -0.459026 19 1 0 3.133254 -1.218959 0.189364 20 1 0 2.455414 -1.378192 -1.416538 21 6 0 2.373415 0.665467 -0.621287 22 1 0 2.419186 0.941469 -1.668395 23 1 0 3.244450 1.080720 -0.133232 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2890150 0.9192212 0.6758475 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 836.1605010655 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= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-4 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999761 -0.016173 -0.003038 -0.014371 Ang= -2.50 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.720715124 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 0.001821252 0.000737398 -0.000043055 2 1 -0.000204336 -0.000129833 -0.000057895 3 6 -0.000400393 -0.001856127 -0.001070340 4 1 0.000258694 -0.000225254 0.000350907 5 6 -0.001758658 -0.003684555 -0.003067551 6 1 -0.000005236 -0.000195664 -0.000159371 7 6 0.001444501 0.003534526 0.004854611 8 1 -0.000060486 0.000010669 -0.000251706 9 6 -0.001827927 0.000807684 -0.000284977 10 1 0.000000604 0.000880314 0.000762151 11 6 -0.000787347 -0.000752909 0.001606248 12 1 -0.000042652 -0.000528912 -0.000410927 13 6 -0.001422069 0.005279023 0.001004132 14 8 0.006518036 -0.007270383 -0.000500616 15 6 0.004956137 -0.002159645 0.002420211 16 8 -0.006555497 0.005697421 -0.004179288 17 8 -0.001141344 -0.000618401 0.001123475 18 6 -0.001044579 -0.000518407 0.000161145 19 1 0.000195346 -0.000210178 -0.000603376 20 1 0.000454022 0.000376423 -0.000127609 21 6 0.000448445 0.000687589 -0.000564136 22 1 -0.000138797 0.000104702 -0.000983812 23 1 -0.000707715 0.000034519 0.000021779 ------------------------------------------------------------------- Cartesian Forces: Max 0.007270383 RMS 0.002236185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009653655 RMS 0.001257318 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.26D-03 DEPred=-1.89D-03 R= 6.69D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 2.3161D+00 1.1578D+00 Trust test= 6.69D-01 RLast= 3.86D-01 DXMaxT set to 1.38D+00 ITU= 1 0 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00306 0.00592 0.00694 0.00909 0.01538 Eigenvalues --- 0.01726 0.02078 0.02243 0.02934 0.03448 Eigenvalues --- 0.03848 0.04267 0.04515 0.04624 0.04749 Eigenvalues --- 0.04913 0.04997 0.05133 0.05414 0.05545 Eigenvalues --- 0.05795 0.06627 0.07417 0.07686 0.07795 Eigenvalues --- 0.08432 0.08602 0.08871 0.09554 0.10607 Eigenvalues --- 0.12172 0.15940 0.15986 0.16093 0.18614 Eigenvalues --- 0.21606 0.23470 0.24624 0.25001 0.25124 Eigenvalues --- 0.25717 0.26090 0.26569 0.28067 0.28520 Eigenvalues --- 0.29183 0.29862 0.30234 0.34864 0.36803 Eigenvalues --- 0.37184 0.37211 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37233 0.37240 0.37400 Eigenvalues --- 0.50248 0.80212 0.98823 RFO step: Lambda=-8.82883430D-04 EMin= 3.06368854D-03 Quartic linear search produced a step of -0.20843. Iteration 1 RMS(Cart)= 0.02304309 RMS(Int)= 0.00033866 Iteration 2 RMS(Cart)= 0.00037479 RMS(Int)= 0.00014026 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04023 0.00008 0.00029 -0.00008 0.00020 2.04043 R2 2.85870 0.00102 -0.00033 0.00377 0.00345 2.86215 R3 2.93044 0.00097 0.00021 0.00673 0.00690 2.93734 R4 2.93409 0.00039 0.00153 -0.00410 -0.00259 2.93150 R5 2.03923 0.00041 0.00026 0.00062 0.00088 2.04011 R6 2.86140 0.00002 -0.00119 0.00304 0.00194 2.86334 R7 2.92760 0.00022 -0.00191 0.00331 0.00137 2.92897 R8 2.92915 0.00165 0.00189 0.00378 0.00567 2.93482 R9 2.02414 -0.00005 0.00000 -0.00008 -0.00009 2.02405 R10 2.49481 -0.00080 -0.00033 -0.00070 -0.00091 2.49391 R11 2.02412 -0.00015 0.00004 -0.00060 -0.00056 2.02356 R12 2.04294 0.00012 -0.00016 0.00070 0.00055 2.04349 R13 2.89679 -0.00001 0.00126 -0.00019 0.00099 2.89777 R14 2.86596 -0.00024 -0.00207 0.00415 0.00215 2.86812 R15 2.04495 0.00002 0.00063 -0.00068 -0.00006 2.04489 R16 2.87091 -0.00045 -0.00142 0.00254 0.00107 2.87198 R17 2.25642 -0.00965 -0.00447 -0.00266 -0.00713 2.24929 R18 2.61593 -0.00245 -0.00283 -0.00207 -0.00489 2.61104 R19 2.25593 -0.00948 -0.00471 -0.00186 -0.00657 2.24936 R20 2.61532 -0.00226 -0.00214 -0.00343 -0.00562 2.60970 R21 2.04369 0.00017 0.00020 0.00027 0.00047 2.04416 R22 2.04697 0.00046 0.00044 0.00054 0.00097 2.04795 R23 2.94963 -0.00018 -0.00117 0.00029 -0.00090 2.94872 R24 2.04816 0.00040 0.00047 0.00040 0.00087 2.04903 R25 2.04347 0.00011 0.00023 0.00009 0.00032 2.04379 A1 1.96715 -0.00014 0.00046 -0.00212 -0.00153 1.96563 A2 1.91349 0.00008 -0.00080 0.00154 0.00075 1.91424 A3 1.95027 -0.00016 0.00004 -0.00281 -0.00277 1.94749 A4 1.88507 0.00019 0.00007 0.01033 0.01024 1.89531 A5 1.88090 -0.00022 -0.00123 -0.00477 -0.00614 1.87477 A6 1.86286 0.00028 0.00153 -0.00177 -0.00016 1.86270 A7 1.96357 -0.00017 -0.00031 0.00010 -0.00004 1.96353 A8 1.91761 -0.00004 0.00098 -0.00260 -0.00158 1.91602 A9 1.94776 0.00035 0.00047 0.00087 0.00137 1.94913 A10 1.88009 -0.00028 -0.00594 0.00059 -0.00548 1.87461 A11 1.88918 0.00044 0.00473 -0.00057 0.00406 1.89324 A12 1.86157 -0.00032 -0.00019 0.00171 0.00155 1.86312 A13 2.11333 0.00001 -0.00051 0.00145 0.00087 2.11420 A14 2.00202 0.00018 0.00063 0.00053 0.00025 2.00228 A15 2.16712 -0.00016 -0.00001 -0.00037 -0.00045 2.16667 A16 2.00127 0.00007 0.00026 0.00112 0.00050 2.00178 A17 2.11345 0.00000 -0.00052 0.00135 0.00067 2.11411 A18 2.16748 -0.00001 0.00047 -0.00053 -0.00023 2.16726 A19 1.91479 -0.00013 -0.00068 0.00105 0.00046 1.91525 A20 1.91523 -0.00059 -0.00135 0.00199 0.00040 1.91563 A21 1.91357 0.00163 0.00019 0.01254 0.01287 1.92644 A22 1.97439 0.00057 0.00199 -0.00149 0.00059 1.97498 A23 1.91170 -0.00028 -0.00042 -0.00764 -0.00816 1.90354 A24 1.83218 -0.00117 0.00029 -0.00617 -0.00591 1.82627 A25 1.91834 0.00051 0.00118 -0.00196 -0.00093 1.91741 A26 1.92818 -0.00062 0.00022 -0.00056 -0.00027 1.92791 A27 1.92688 0.00065 -0.00189 0.00047 -0.00134 1.92554 A28 1.96689 0.00024 0.00078 0.00022 0.00109 1.96798 A29 1.82418 -0.00085 -0.00128 0.00092 -0.00043 1.82375 A30 1.89674 0.00009 0.00083 0.00105 0.00186 1.89860 A31 2.24665 0.00074 0.00192 -0.00164 0.00041 2.24706 A32 1.89591 0.00175 -0.00081 0.00883 0.00811 1.90402 A33 2.14054 -0.00251 -0.00142 -0.00759 -0.00887 2.13167 A34 2.24419 0.00105 0.00076 0.00217 0.00331 2.24750 A35 1.89793 0.00160 -0.00027 0.00591 0.00571 1.90364 A36 2.14106 -0.00264 -0.00132 -0.00811 -0.00905 2.13201 A37 1.97069 -0.00130 0.00174 -0.00723 -0.00571 1.96497 A38 1.89229 0.00032 -0.00026 0.00408 0.00393 1.89622 A39 1.91616 0.00006 0.00196 -0.00269 -0.00067 1.91550 A40 1.90805 -0.00004 -0.00104 -0.00161 -0.00292 1.90513 A41 1.88352 0.00000 0.00002 0.00068 0.00066 1.88419 A42 1.92774 -0.00034 -0.00118 0.00007 -0.00108 1.92666 A43 1.93547 0.00002 0.00049 -0.00041 0.00021 1.93568 A44 1.90558 -0.00010 0.00104 0.00320 0.00397 1.90955 A45 1.90255 0.00053 -0.00033 0.00535 0.00513 1.90768 A46 1.90805 0.00020 0.00078 -0.00165 -0.00081 1.90725 A47 1.93338 -0.00032 -0.00081 -0.00240 -0.00313 1.93024 A48 1.93389 -0.00033 -0.00039 -0.00467 -0.00501 1.92888 A49 1.87993 0.00004 -0.00030 0.00027 -0.00008 1.87985 D1 0.02556 -0.00011 0.00288 -0.00391 -0.00104 0.02452 D2 3.12834 0.00090 0.00686 0.03994 0.04680 -3.10805 D3 2.14210 0.00004 0.00221 0.00377 0.00601 2.14812 D4 -1.03830 0.00105 0.00619 0.04762 0.05385 -0.98445 D5 -2.13454 0.00035 0.00340 0.00450 0.00785 -2.12670 D6 0.96824 0.00136 0.00738 0.04835 0.05568 1.02392 D7 -1.05068 0.00016 -0.00144 0.01798 0.01650 -1.03418 D8 3.05312 -0.00007 -0.00257 0.01778 0.01516 3.06828 D9 1.04941 0.00076 -0.00227 0.01705 0.01479 1.06420 D10 3.08297 0.00016 -0.00156 0.01304 0.01131 3.09428 D11 0.90359 -0.00007 -0.00268 0.01283 0.00997 0.91355 D12 -1.10013 0.00076 -0.00238 0.01211 0.00960 -1.09053 D13 1.06458 0.00018 -0.00093 0.01441 0.01349 1.07807 D14 -1.11480 -0.00005 -0.00206 0.01420 0.01215 -1.10266 D15 -3.11852 0.00078 -0.00176 0.01348 0.01178 -3.10674 D16 -1.06601 0.00020 -0.00557 0.02703 0.02144 -1.04457 D17 0.98779 0.00041 -0.00457 0.02871 0.02415 1.01194 D18 3.11462 0.00044 -0.00338 0.02545 0.02212 3.13674 D19 1.10430 -0.00024 -0.00582 0.01914 0.01345 1.11774 D20 -3.12508 -0.00002 -0.00482 0.02082 0.01616 -3.10893 D21 -0.99826 0.00001 -0.00363 0.01756 0.01413 -0.98413 D22 3.12548 0.00001 -0.00558 0.02789 0.02222 -3.13549 D23 -1.10390 0.00023 -0.00459 0.02956 0.02493 -1.07897 D24 1.02292 0.00026 -0.00339 0.02630 0.02290 1.04582 D25 3.07355 0.00081 0.00713 0.04057 0.04773 3.12128 D26 -0.02235 -0.00041 -0.00218 -0.00468 -0.00686 -0.02922 D27 0.95750 0.00115 0.01004 0.04335 0.05343 1.01093 D28 -2.13840 -0.00007 0.00073 -0.00190 -0.00117 -2.13957 D29 -1.04918 0.00145 0.01100 0.04134 0.05238 -0.99680 D30 2.13810 0.00023 0.00169 -0.00391 -0.00221 2.13589 D31 -3.13469 0.00037 -0.00247 0.01741 0.01504 -3.11965 D32 0.96718 0.00013 -0.00446 0.01891 0.01449 0.98167 D33 -1.13133 0.00000 -0.00442 0.01766 0.01322 -1.11812 D34 -0.99019 -0.00005 -0.00597 0.01632 0.01056 -0.97963 D35 3.11168 -0.00029 -0.00797 0.01782 0.01002 3.12169 D36 1.01317 -0.00042 -0.00792 0.01657 0.00874 1.02191 D37 1.03470 0.00016 -0.00348 0.01681 0.01336 1.04805 D38 -1.14662 -0.00008 -0.00548 0.01831 0.01281 -1.13381 D39 3.03805 -0.00021 -0.00543 0.01705 0.01154 3.04959 D40 3.07491 0.00009 -0.00370 0.02480 0.02105 3.09596 D41 -1.09410 -0.00003 -0.00425 0.02711 0.02284 -1.07126 D42 0.95670 0.00044 -0.00436 0.02957 0.02524 0.98194 D43 0.90498 -0.00023 -0.00705 0.02449 0.01731 0.92228 D44 3.01915 -0.00035 -0.00760 0.02680 0.01909 3.03825 D45 -1.21323 0.00012 -0.00770 0.02926 0.02149 -1.19174 D46 -1.11382 0.00005 -0.00235 0.02321 0.02089 -1.09293 D47 1.00036 -0.00008 -0.00291 0.02552 0.02267 1.02303 D48 3.05116 0.00039 -0.00301 0.02799 0.02507 3.07623 D49 0.07106 -0.00174 -0.01054 -0.06750 -0.07800 -0.00693 D50 -3.11783 -0.00047 -0.00091 -0.02060 -0.02148 -3.13931 D51 -3.11070 -0.00069 -0.00642 -0.02207 -0.02849 -3.13919 D52 -0.01641 0.00058 0.00321 0.02483 0.02802 0.01162 D53 0.07050 -0.00043 0.00380 -0.03195 -0.02815 0.04235 D54 2.22940 -0.00068 0.00553 -0.03398 -0.02842 2.20098 D55 -1.99731 -0.00097 0.00614 -0.03204 -0.02589 -2.02320 D56 -2.07405 -0.00023 0.00428 -0.03374 -0.02947 -2.10351 D57 0.08485 -0.00048 0.00602 -0.03576 -0.02974 0.05512 D58 2.14133 -0.00077 0.00663 -0.03383 -0.02721 2.11412 D59 2.12560 0.00055 0.00351 -0.01966 -0.01613 2.10947 D60 -1.99869 0.00030 0.00525 -0.02169 -0.01640 -2.01508 D61 0.05779 0.00001 0.00586 -0.01976 -0.01387 0.04392 D62 -1.08707 -0.00012 -0.02338 0.04704 0.02356 -1.06351 D63 2.04091 -0.00087 -0.00797 0.01366 0.00549 2.04640 D64 1.01489 0.00057 -0.02436 0.05137 0.02699 1.04189 D65 -2.14031 -0.00019 -0.00895 0.01799 0.00893 -2.13138 D66 3.13988 0.00041 -0.02206 0.04192 0.02002 -3.12328 D67 -0.01532 -0.00034 -0.00664 0.00854 0.00195 -0.01337 D68 0.99949 -0.00060 -0.02359 0.03482 0.01139 1.01088 D69 -2.14512 -0.00027 -0.00304 0.02606 0.02322 -2.12189 D70 3.06148 -0.00016 -0.02384 0.03326 0.00940 3.07088 D71 -0.08312 0.00017 -0.00328 0.02450 0.02123 -0.06189 D72 -1.11780 -0.00030 -0.02321 0.03455 0.01137 -1.10643 D73 2.02078 0.00004 -0.00266 0.02579 0.02320 2.04399 D74 -0.03987 0.00054 0.00483 0.00781 0.01250 -0.02736 D75 3.08912 -0.00013 0.01897 -0.02307 -0.00406 3.08506 D76 0.07915 -0.00046 -0.00080 -0.02109 -0.02178 0.05737 D77 -3.06523 -0.00014 0.01816 -0.02921 -0.01086 -3.07610 D78 0.07440 0.00000 0.00524 -0.04062 -0.03534 0.03906 D79 -2.02091 -0.00040 0.00548 -0.04779 -0.04228 -2.06319 D80 2.17685 -0.00003 0.00663 -0.04353 -0.03693 2.13992 D81 -2.00635 -0.00016 0.00690 -0.04467 -0.03770 -2.04405 D82 2.18152 -0.00056 0.00715 -0.05184 -0.04463 2.13689 D83 0.09609 -0.00018 0.00829 -0.04758 -0.03928 0.05681 D84 2.18955 0.00006 0.00732 -0.04530 -0.03796 2.15160 D85 0.09424 -0.00034 0.00756 -0.05247 -0.04489 0.04935 D86 -1.99119 0.00003 0.00871 -0.04821 -0.03954 -2.03073 Item Value Threshold Converged? Maximum Force 0.009654 0.000450 NO RMS Force 0.001257 0.000300 NO Maximum Displacement 0.084504 0.001800 NO RMS Displacement 0.023036 0.001200 NO Predicted change in Energy=-5.736967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365542 1.594355 -0.223760 2 1 0 -0.450001 2.288929 -0.359086 3 6 0 2.287835 -0.079713 0.212717 4 1 0 3.072714 -0.785522 0.439193 5 6 0 0.023791 0.474653 0.737194 6 1 0 -0.944986 0.409239 1.189310 7 6 0 1.006000 -0.377116 0.963932 8 1 0 0.929396 -1.224241 1.614449 9 6 0 1.611605 2.349323 0.317925 10 1 0 1.900931 3.123754 -0.379141 11 6 0 2.737067 1.349555 0.609852 12 1 0 3.663995 1.606205 0.113974 13 6 0 1.302789 2.982500 1.662270 14 8 0 0.484922 3.805498 1.927826 15 6 0 2.945011 1.439090 2.112682 16 8 0 3.671583 0.798150 2.804151 17 8 0 2.119973 2.421107 2.624638 18 6 0 0.787771 0.941491 -1.566137 19 1 0 -0.061639 0.410906 -1.974922 20 1 0 1.073139 1.711028 -2.273840 21 6 0 1.970376 -0.042977 -1.307084 22 1 0 2.854456 0.271528 -1.850401 23 1 0 1.714977 -1.038895 -1.642670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079749 0.000000 3 C 2.586161 3.665130 0.000000 4 H 3.664983 4.743313 1.079579 0.000000 5 C 1.514582 2.172074 2.389204 3.312518 0.000000 6 H 2.262466 2.485111 3.412322 4.258173 1.071082 7 C 2.389037 3.313324 1.515214 2.171048 1.319718 8 H 3.411954 4.259101 2.262776 2.483447 2.115641 9 C 1.554372 2.170763 2.523603 3.460751 2.492253 10 H 2.172700 2.494838 3.280579 4.162353 3.433307 11 C 2.525661 3.461021 1.549946 2.168025 2.853688 12 H 3.315720 4.197007 2.178506 2.485103 3.862628 13 C 2.522397 2.763910 3.528268 4.338956 2.963258 14 O 3.087512 2.898971 4.613780 5.476327 3.567180 15 C 3.483781 4.284621 2.519625 2.786713 3.369812 16 O 4.553251 5.405178 3.066094 2.908554 4.205157 17 O 3.446000 3.940158 3.478454 3.995792 3.427113 18 C 1.551285 2.191949 2.541137 3.496411 2.471222 19 H 2.156294 2.507733 3.247538 4.133226 2.714210 20 H 2.171896 2.514002 3.296242 4.194236 3.419953 21 C 2.535732 3.492093 1.553037 2.194540 2.869879 22 H 3.254309 4.148899 2.168153 2.531252 3.840518 23 H 3.281506 4.172425 2.165792 2.498360 3.288570 6 7 8 9 10 6 H 0.000000 7 C 2.115537 0.000000 8 H 2.522361 1.070823 0.000000 9 C 3.325566 2.866627 3.862220 0.000000 10 H 4.234132 3.854976 4.880916 1.081367 0.000000 11 C 3.844148 2.470497 3.301714 1.533435 2.196591 12 H 4.881780 3.423584 4.211993 2.192288 2.377922 13 C 3.449327 3.444239 4.223551 1.517743 2.131920 14 O 3.758274 4.323757 5.059055 2.445739 2.791406 15 C 4.128594 2.894477 3.377021 2.414052 3.183924 16 O 4.906289 3.445720 3.609023 3.582033 4.321688 17 O 3.937226 3.439322 3.965667 2.363158 3.092633 18 C 3.298216 2.861398 3.850531 2.492064 2.722197 19 H 3.285220 3.224546 4.066872 3.437202 3.709144 20 H 4.214367 3.853313 4.873937 2.722979 2.504181 21 C 3.864688 2.489816 3.318792 2.914184 3.300619 22 H 4.867707 3.428994 4.236552 3.250162 3.347986 23 H 4.146396 2.781181 3.355640 3.915947 4.354163 11 12 13 14 15 11 C 0.000000 12 H 1.082109 0.000000 13 C 2.414798 3.141131 0.000000 14 O 3.583416 4.270065 1.190274 0.000000 15 C 1.519788 2.130657 2.298234 3.418493 0.000000 16 O 2.447921 2.808926 3.418547 4.468433 1.190311 17 O 2.363979 3.058023 1.381703 2.252881 1.380994 18 C 2.949780 3.396658 3.854033 4.527917 4.293600 19 H 3.923630 4.435378 4.658748 5.201291 5.177414 20 H 3.348880 3.524937 4.142746 4.731469 4.776969 21 C 2.490302 2.758179 4.291415 5.242325 3.852432 22 H 2.688636 2.509080 4.700627 5.690223 4.132485 23 H 3.438490 3.725724 5.221508 6.142444 4.664339 16 17 18 19 20 16 O 0.000000 17 O 2.252489 0.000000 18 C 5.237971 4.639679 0.000000 19 H 6.076714 5.473235 1.081723 0.000000 20 H 5.776786 5.059166 1.083727 1.751397 0.000000 21 C 4.528118 4.642470 1.560398 2.186573 2.194581 22 H 4.754985 5.018579 2.191083 2.922079 2.329067 23 H 5.193964 5.508680 2.188035 2.317041 2.893511 21 22 23 21 C 0.000000 22 H 1.084300 0.000000 23 H 1.081526 1.748935 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 1.012857 -1.295176 0.150344 2 1 0 0.957006 -2.370126 0.235318 3 6 0 1.067794 1.287734 0.032922 4 1 0 1.062446 2.367252 0.022839 5 6 0 0.896074 -0.598035 1.489865 6 1 0 0.794889 -1.156796 2.398030 7 6 0 0.919219 0.720118 1.429923 8 1 0 0.849426 1.362391 2.283898 9 6 0 -0.125909 -0.783469 -0.775635 10 1 0 -0.031429 -1.234357 -1.753964 11 6 0 -0.113197 0.749425 -0.814318 12 1 0 -0.066213 1.142352 -1.821473 13 6 0 -1.481223 -1.141224 -0.193674 14 8 0 -1.931313 -2.218302 0.038867 15 6 0 -1.438384 1.156609 -0.191552 16 8 0 -1.843578 2.249254 0.050907 17 8 0 -2.171310 0.021120 0.092401 18 6 0 2.349466 -0.842352 -0.493794 19 1 0 3.166382 -1.188956 0.124783 20 1 0 2.456156 -1.295094 -1.472623 21 6 0 2.367230 0.714625 -0.595520 22 1 0 2.433058 1.028445 -1.631324 23 1 0 3.224327 1.118794 -0.074241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2934078 0.9149363 0.6751964 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 835.9596804219 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= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-4 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.005660 -0.000678 -0.007475 Ang= -1.08 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) = -605.721145305 A.U. after 13 cycles NFock= 13 Conv=0.43D-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 -0.000039957 0.000156894 -0.000568993 2 1 -0.000080441 0.000029769 0.000213857 3 6 0.000253415 0.000418488 0.000863600 4 1 -0.000033360 -0.000114720 0.000057657 5 6 0.001631021 0.002177675 0.002643486 6 1 -0.000083630 -0.000062970 -0.000326885 7 6 -0.000618984 -0.000999778 -0.002230692 8 1 0.000124847 0.000006697 0.000110198 9 6 -0.001302235 -0.000418641 0.000481408 10 1 -0.000082141 0.000109052 0.000089281 11 6 0.000284027 0.000002495 0.000857276 12 1 0.000000067 -0.000464206 -0.000225123 13 6 -0.003621547 0.000102884 0.000853602 14 8 0.001495151 -0.000440607 -0.000691115 15 6 0.002257187 -0.001476725 0.000985780 16 8 -0.001016156 0.000715399 -0.001393206 17 8 0.000102297 0.000235449 -0.001508102 18 6 -0.000133040 0.000034661 -0.000060067 19 1 0.000170058 0.000177581 -0.000363525 20 1 0.000310609 -0.000037999 -0.000151637 21 6 0.000568838 0.000116082 -0.000089604 22 1 0.000000622 -0.000155062 0.000024196 23 1 -0.000186649 -0.000112419 0.000428607 ------------------------------------------------------------------- Cartesian Forces: Max 0.003621547 RMS 0.000911153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001814817 RMS 0.000394122 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -4.30D-04 DEPred=-5.74D-04 R= 7.50D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 2.3161D+00 7.3986D-01 Trust test= 7.50D-01 RLast= 2.47D-01 DXMaxT set to 1.38D+00 ITU= 1 1 0 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00593 0.00687 0.00906 0.01531 Eigenvalues --- 0.02043 0.02071 0.02534 0.02955 0.03441 Eigenvalues --- 0.03902 0.04322 0.04518 0.04635 0.04875 Eigenvalues --- 0.04946 0.04999 0.05166 0.05402 0.05598 Eigenvalues --- 0.05826 0.06655 0.07382 0.07743 0.07794 Eigenvalues --- 0.08437 0.08734 0.09006 0.09555 0.10687 Eigenvalues --- 0.12212 0.15960 0.15998 0.16170 0.18555 Eigenvalues --- 0.22286 0.23510 0.24745 0.24996 0.25607 Eigenvalues --- 0.25725 0.26534 0.26691 0.28052 0.28500 Eigenvalues --- 0.29196 0.30101 0.31818 0.34889 0.36847 Eigenvalues --- 0.37184 0.37208 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37233 0.37242 0.37395 Eigenvalues --- 0.50273 0.80228 0.96935 RFO step: Lambda=-2.28846631D-04 EMin= 2.41077539D-03 Quartic linear search produced a step of -0.17158. Iteration 1 RMS(Cart)= 0.02186604 RMS(Int)= 0.00021579 Iteration 2 RMS(Cart)= 0.00029345 RMS(Int)= 0.00004937 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04043 0.00005 -0.00003 -0.00006 -0.00009 2.04034 R2 2.86215 -0.00039 -0.00059 -0.00027 -0.00087 2.86128 R3 2.93734 -0.00176 -0.00118 -0.00501 -0.00622 2.93112 R4 2.93150 0.00059 0.00044 0.00047 0.00093 2.93244 R5 2.04011 0.00006 -0.00015 0.00035 0.00020 2.04030 R6 2.86334 -0.00042 -0.00033 -0.00098 -0.00131 2.86203 R7 2.92897 -0.00070 -0.00023 0.00004 -0.00020 2.92877 R8 2.93482 -0.00028 -0.00097 -0.00165 -0.00260 2.93221 R9 2.02405 -0.00006 0.00002 -0.00013 -0.00011 2.02394 R10 2.49391 0.00006 0.00016 0.00001 0.00016 2.49407 R11 2.02356 0.00005 0.00010 0.00014 0.00024 2.02380 R12 2.04349 0.00000 -0.00009 0.00040 0.00031 2.04379 R13 2.89777 0.00097 -0.00017 0.00149 0.00117 2.89894 R14 2.86812 -0.00053 -0.00037 0.00036 -0.00004 2.86808 R15 2.04489 -0.00001 0.00001 -0.00062 -0.00061 2.04428 R16 2.87198 -0.00109 -0.00018 -0.00263 -0.00283 2.86916 R17 2.24929 -0.00149 0.00122 -0.00222 -0.00100 2.24829 R18 2.61104 0.00011 0.00084 -0.00083 0.00009 2.61113 R19 2.24936 -0.00181 0.00113 -0.00227 -0.00115 2.24822 R20 2.60970 0.00055 0.00096 0.00007 0.00113 2.61084 R21 2.04416 -0.00008 -0.00008 -0.00009 -0.00018 2.04398 R22 2.04795 0.00015 -0.00017 0.00041 0.00024 2.04819 R23 2.94872 0.00034 0.00016 0.00127 0.00148 2.95020 R24 2.04903 -0.00006 -0.00015 -0.00020 -0.00035 2.04868 R25 2.04379 0.00001 -0.00005 0.00001 -0.00005 2.04374 A1 1.96563 0.00009 0.00026 -0.00117 -0.00098 1.96465 A2 1.91424 -0.00005 -0.00013 0.00021 0.00011 1.91435 A3 1.94749 0.00013 0.00048 0.00104 0.00155 1.94904 A4 1.89531 -0.00060 -0.00176 -0.00953 -0.01128 1.88403 A5 1.87477 0.00035 0.00105 0.00767 0.00875 1.88351 A6 1.86270 0.00008 0.00003 0.00172 0.00169 1.86439 A7 1.96353 0.00008 0.00001 0.00007 0.00004 1.96357 A8 1.91602 0.00023 0.00027 -0.00068 -0.00036 1.91566 A9 1.94913 -0.00014 -0.00023 0.00064 0.00044 1.94957 A10 1.87461 -0.00029 0.00094 0.00335 0.00430 1.87890 A11 1.89324 0.00010 -0.00070 -0.00446 -0.00514 1.88810 A12 1.86312 0.00001 -0.00027 0.00123 0.00089 1.86401 A13 2.11420 -0.00021 -0.00015 -0.00037 -0.00052 2.11369 A14 2.00228 0.00017 -0.00004 0.00011 0.00015 2.00243 A15 2.16667 0.00005 0.00008 0.00031 0.00039 2.16706 A16 2.00178 0.00010 -0.00009 0.00055 0.00060 2.00238 A17 2.11411 -0.00014 -0.00011 -0.00047 -0.00055 2.11357 A18 2.16726 0.00005 0.00004 -0.00009 -0.00001 2.16724 A19 1.91525 -0.00007 -0.00008 0.00263 0.00254 1.91779 A20 1.91563 0.00031 -0.00007 0.00055 0.00040 1.91603 A21 1.92644 -0.00047 -0.00221 -0.00031 -0.00239 1.92405 A22 1.97498 -0.00016 -0.00010 -0.00020 -0.00026 1.97472 A23 1.90354 0.00009 0.00140 -0.00185 -0.00042 1.90313 A24 1.82627 0.00030 0.00101 -0.00106 -0.00015 1.82613 A25 1.91741 -0.00021 0.00016 0.00077 0.00084 1.91825 A26 1.92791 0.00004 0.00005 -0.00573 -0.00566 1.92224 A27 1.92554 -0.00016 0.00023 -0.00303 -0.00267 1.92287 A28 1.96798 0.00012 -0.00019 0.00333 0.00318 1.97116 A29 1.82375 0.00028 0.00007 0.00190 0.00189 1.82563 A30 1.89860 -0.00006 -0.00032 0.00310 0.00276 1.90136 A31 2.24706 0.00022 -0.00007 -0.00057 -0.00058 2.24648 A32 1.90402 -0.00092 -0.00139 0.00013 -0.00142 1.90260 A33 2.13167 0.00073 0.00152 0.00064 0.00223 2.13390 A34 2.24750 -0.00010 -0.00057 -0.00047 -0.00098 2.24653 A35 1.90364 -0.00077 -0.00098 -0.00026 -0.00135 1.90229 A36 2.13201 0.00087 0.00155 0.00069 0.00231 2.13432 A37 1.96497 0.00111 0.00098 0.00094 0.00188 1.96685 A38 1.89622 0.00018 -0.00068 0.00407 0.00340 1.89963 A39 1.91550 0.00025 0.00011 -0.00227 -0.00212 1.91338 A40 1.90513 -0.00024 0.00050 0.00178 0.00220 1.90733 A41 1.88419 -0.00011 -0.00011 -0.00148 -0.00160 1.88259 A42 1.92666 -0.00002 0.00019 0.00110 0.00132 1.92798 A43 1.93568 -0.00005 -0.00004 -0.00311 -0.00314 1.93254 A44 1.90955 0.00022 -0.00068 -0.00096 -0.00173 1.90782 A45 1.90768 -0.00008 -0.00088 0.00431 0.00345 1.91113 A46 1.90725 -0.00027 0.00014 -0.00483 -0.00467 1.90257 A47 1.93024 0.00005 0.00054 0.00229 0.00285 1.93309 A48 1.92888 -0.00004 0.00086 -0.00268 -0.00180 1.92708 A49 1.87985 0.00011 0.00001 0.00189 0.00190 1.88175 D1 0.02452 0.00035 0.00018 0.00670 0.00687 0.03139 D2 -3.10805 -0.00039 -0.00803 0.00044 -0.00757 -3.11562 D3 2.14812 -0.00009 -0.00103 -0.00044 -0.00140 2.14672 D4 -0.98445 -0.00082 -0.00924 -0.00670 -0.01584 -1.00029 D5 -2.12670 -0.00012 -0.00135 0.00075 -0.00065 -2.12735 D6 1.02392 -0.00085 -0.00955 -0.00552 -0.01509 1.00883 D7 -1.03418 -0.00007 -0.00283 0.02148 0.01863 -1.01555 D8 3.06828 -0.00003 -0.00260 0.01954 0.01693 3.08521 D9 1.06420 -0.00030 -0.00254 0.02067 0.01823 1.08243 D10 3.09428 0.00025 -0.00194 0.02899 0.02703 3.12131 D11 0.91355 0.00029 -0.00171 0.02705 0.02533 0.93888 D12 -1.09053 0.00002 -0.00165 0.02819 0.02663 -1.06390 D13 1.07807 0.00010 -0.00231 0.02388 0.02157 1.09963 D14 -1.10266 0.00014 -0.00208 0.02193 0.01986 -1.08279 D15 -3.10674 -0.00014 -0.00202 0.02307 0.02116 -3.08558 D16 -1.04457 -0.00005 -0.00368 0.02545 0.02177 -1.02281 D17 1.01194 0.00006 -0.00414 0.02475 0.02061 1.03255 D18 3.13674 0.00001 -0.00380 0.02060 0.01678 -3.12966 D19 1.11774 0.00038 -0.00231 0.02992 0.02761 1.14536 D20 -3.10893 0.00049 -0.00277 0.02922 0.02645 -3.08247 D21 -0.98413 0.00044 -0.00242 0.02508 0.02263 -0.96150 D22 -3.13549 -0.00010 -0.00381 0.02352 0.01968 -3.11581 D23 -1.07897 0.00001 -0.00428 0.02281 0.01852 -1.06045 D24 1.04582 -0.00005 -0.00393 0.01867 0.01470 1.06052 D25 3.12128 -0.00031 -0.00819 -0.00088 -0.00911 3.11217 D26 -0.02922 0.00012 0.00118 -0.00287 -0.00170 -0.03092 D27 1.01093 -0.00045 -0.00917 -0.00233 -0.01157 0.99936 D28 -2.13957 -0.00002 0.00020 -0.00431 -0.00417 -2.14373 D29 -0.99680 -0.00037 -0.00899 -0.00325 -0.01224 -1.00903 D30 2.13589 0.00006 0.00038 -0.00524 -0.00483 2.13106 D31 -3.11965 0.00003 -0.00258 0.02179 0.01920 -3.10046 D32 0.98167 0.00000 -0.00249 0.02100 0.01852 1.00019 D33 -1.11812 0.00016 -0.00227 0.02280 0.02044 -1.09767 D34 -0.97963 0.00009 -0.00181 0.02356 0.02173 -0.95790 D35 3.12169 0.00005 -0.00172 0.02278 0.02105 -3.14044 D36 1.02191 0.00021 -0.00150 0.02458 0.02297 1.04488 D37 1.04805 0.00006 -0.00229 0.02065 0.01833 1.06638 D38 -1.13381 0.00003 -0.00220 0.01987 0.01765 -1.11615 D39 3.04959 0.00019 -0.00198 0.02167 0.01958 3.06917 D40 3.09596 -0.00011 -0.00361 0.01996 0.01636 3.11232 D41 -1.07126 0.00004 -0.00392 0.02487 0.02094 -1.05032 D42 0.98194 -0.00003 -0.00433 0.02685 0.02252 1.00446 D43 0.92228 -0.00018 -0.00297 0.02262 0.01966 0.94194 D44 3.03825 -0.00003 -0.00328 0.02753 0.02424 3.06249 D45 -1.19174 -0.00010 -0.00369 0.02951 0.02582 -1.16592 D46 -1.09293 0.00010 -0.00358 0.02029 0.01673 -1.07620 D47 1.02303 0.00025 -0.00389 0.02520 0.02132 1.04435 D48 3.07623 0.00018 -0.00430 0.02718 0.02290 3.09913 D49 -0.00693 0.00079 0.01338 -0.00295 0.01042 0.00349 D50 -3.13931 0.00035 0.00369 -0.00090 0.00276 -3.13655 D51 -3.13919 0.00003 0.00489 -0.00943 -0.00452 3.13948 D52 0.01162 -0.00041 -0.00481 -0.00737 -0.01218 -0.00056 D53 0.04235 -0.00010 0.00483 -0.03368 -0.02888 0.01347 D54 2.20098 -0.00012 0.00488 -0.03816 -0.03334 2.16764 D55 -2.02320 0.00003 0.00444 -0.03155 -0.02720 -2.05040 D56 -2.10351 -0.00012 0.00506 -0.03736 -0.03229 -2.13580 D57 0.05512 -0.00014 0.00510 -0.04184 -0.03675 0.01837 D58 2.11412 0.00001 0.00467 -0.03523 -0.03061 2.08351 D59 2.10947 -0.00034 0.00277 -0.03435 -0.03155 2.07792 D60 -2.01508 -0.00036 0.00281 -0.03883 -0.03601 -2.05110 D61 0.04392 -0.00020 0.00238 -0.03223 -0.02988 0.01404 D62 -1.06351 -0.00014 -0.00404 0.02101 0.01690 -1.04662 D63 2.04640 0.00061 -0.00094 0.02812 0.02707 2.07347 D64 1.04189 -0.00046 -0.00463 0.02289 0.01829 1.06017 D65 -2.13138 0.00028 -0.00153 0.03000 0.02846 -2.10292 D66 -3.12328 -0.00043 -0.00343 0.02111 0.01768 -3.10560 D67 -0.01337 0.00031 -0.00033 0.02821 0.02786 0.01449 D68 1.01088 0.00008 -0.00195 0.02205 0.02016 1.03104 D69 -2.12189 0.00027 -0.00398 0.02657 0.02265 -2.09924 D70 3.07088 -0.00008 -0.00161 0.02252 0.02089 3.09177 D71 -0.06189 0.00010 -0.00364 0.02705 0.02338 -0.03851 D72 -1.10643 0.00018 -0.00195 0.02902 0.02705 -1.07938 D73 2.04399 0.00037 -0.00398 0.03355 0.02954 2.07352 D74 -0.02736 -0.00029 -0.00215 -0.01197 -0.01414 -0.04150 D75 3.08506 0.00039 0.00070 -0.00546 -0.00480 3.08025 D76 0.05737 0.00014 0.00374 -0.01005 -0.00629 0.05108 D77 -3.07610 0.00032 0.00186 -0.00588 -0.00398 -3.08008 D78 0.03906 0.00000 0.00606 -0.03171 -0.02566 0.01340 D79 -2.06319 -0.00007 0.00725 -0.03789 -0.03063 -2.09382 D80 2.13992 -0.00022 0.00634 -0.03999 -0.03366 2.10626 D81 -2.04405 -0.00006 0.00647 -0.03849 -0.03203 -2.07608 D82 2.13689 -0.00013 0.00766 -0.04466 -0.03699 2.09989 D83 0.05681 -0.00028 0.00674 -0.04677 -0.04003 0.01678 D84 2.15160 0.00012 0.00651 -0.03535 -0.02886 2.12273 D85 0.04935 0.00005 0.00770 -0.04152 -0.03383 0.01552 D86 -2.03073 -0.00009 0.00679 -0.04363 -0.03686 -2.06759 Item Value Threshold Converged? Maximum Force 0.001815 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.093427 0.001800 NO RMS Displacement 0.021857 0.001200 NO Predicted change in Energy=-1.397409D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366086 1.598900 -0.232867 2 1 0 -0.448745 2.292937 -0.374703 3 6 0 2.284005 -0.077084 0.218878 4 1 0 3.067414 -0.781803 0.454153 5 6 0 0.021185 0.488178 0.736621 6 1 0 -0.950518 0.424906 1.182580 7 6 0 0.998837 -0.368416 0.965365 8 1 0 0.918518 -1.212101 1.620100 9 6 0 1.602867 2.351827 0.323299 10 1 0 1.889442 3.141743 -0.357593 11 6 0 2.735474 1.355297 0.601590 12 1 0 3.653628 1.606214 0.087496 13 6 0 1.283603 2.957335 1.677885 14 8 0 0.447595 3.756374 1.957385 15 6 0 2.967882 1.448442 2.099094 16 8 0 3.721022 0.823456 2.775533 17 8 0 2.126682 2.409600 2.625746 18 6 0 0.802264 0.945976 -1.571320 19 1 0 -0.046354 0.431970 -2.002096 20 1 0 1.113145 1.716059 -2.267788 21 6 0 1.967661 -0.056794 -1.300057 22 1 0 2.856519 0.228969 -1.851035 23 1 0 1.689035 -1.053137 -1.615197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079701 0.000000 3 C 2.586776 3.665687 0.000000 4 H 3.665641 4.743881 1.079682 0.000000 5 C 1.514122 2.170951 2.389129 3.312424 0.000000 6 H 2.261680 2.483232 3.412163 4.257996 1.071022 7 C 2.388821 3.312714 1.514522 2.170539 1.319803 8 H 3.411802 4.258396 2.261911 2.482406 2.115819 9 C 1.551080 2.167899 2.524769 3.461453 2.479061 10 H 2.171759 2.487546 3.293758 4.176214 3.424777 11 C 2.523819 3.459995 1.549841 2.167745 2.852630 12 H 3.303123 4.185054 2.174079 2.486104 3.855647 13 C 2.517570 2.766870 3.512436 4.319799 2.928552 14 O 3.075474 2.895463 4.592407 5.451441 3.514711 15 C 3.497146 4.301881 2.515974 2.773036 3.385479 16 O 4.572459 5.428657 3.067975 2.897043 4.237732 17 O 3.453781 3.955898 3.464297 3.973140 3.419616 18 C 1.551779 2.193449 2.539099 3.495522 2.479165 19 H 2.159167 2.504700 3.259208 4.147524 2.740126 20 H 2.170882 2.521123 3.281735 4.179408 3.424404 21 C 2.538751 3.495215 1.551660 2.193707 2.869463 22 H 3.270694 4.167048 2.169328 2.525873 3.847373 23 H 3.270219 4.159944 2.161135 2.501152 3.269315 6 7 8 9 10 6 H 0.000000 7 C 2.115780 0.000000 8 H 2.522799 1.070950 0.000000 9 C 3.312275 2.859515 3.853779 0.000000 10 H 4.221221 3.855465 4.879541 1.081529 0.000000 11 C 3.845740 2.473748 3.306089 1.534052 2.197087 12 H 4.877792 3.423118 4.215756 2.194803 2.380820 13 C 3.413183 3.413122 4.185789 1.517720 2.131717 14 O 3.695094 4.278068 5.002127 2.444922 2.795678 15 C 4.152287 2.909202 3.392318 2.415123 3.172635 16 O 4.951730 3.479592 3.651375 3.582729 4.306462 17 O 3.935848 3.427283 3.948126 2.361987 3.081011 18 C 3.305711 2.863746 3.854345 2.491378 2.734316 19 H 3.310547 3.246362 4.093195 3.437040 3.714104 20 H 4.222656 3.848556 4.871106 2.712519 2.506802 21 C 3.861514 2.483519 3.311004 2.927424 3.335415 22 H 4.871832 3.426363 4.228630 3.287233 3.413189 23 H 4.120607 2.757629 3.329581 3.919052 4.383920 11 12 13 14 15 11 C 0.000000 12 H 1.081785 0.000000 13 C 2.415133 3.157829 0.000000 14 O 3.582979 4.289326 1.189744 0.000000 15 C 1.518291 2.131118 2.300211 3.420304 0.000000 16 O 2.445442 2.800499 3.420422 4.470648 1.189705 17 O 2.362073 3.069154 1.381752 2.253850 1.381594 18 C 2.937071 3.364204 3.851570 4.525029 4.291191 19 H 3.920495 4.408527 4.657093 5.193567 5.190240 20 H 3.315936 3.466047 4.139826 4.738980 4.751982 21 C 2.489939 2.744701 4.291975 5.240398 3.849727 22 H 2.701599 2.508006 4.729834 5.722724 4.135582 23 H 3.436529 3.718998 5.205061 6.118489 4.657178 16 17 18 19 20 16 O 0.000000 17 O 2.253932 0.000000 18 C 5.237298 4.638065 0.000000 19 H 6.096894 5.481790 1.081630 0.000000 20 H 5.747421 5.045288 1.083856 1.750405 0.000000 21 C 4.523222 4.638999 1.561180 2.188151 2.193105 22 H 4.744040 5.032831 2.193697 2.913881 2.329050 23 H 5.189324 5.492511 2.187405 2.316637 2.902753 21 22 23 21 C 0.000000 22 H 1.084116 0.000000 23 H 1.081502 1.749982 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 1.029138 -1.295360 0.109973 2 1 0 0.988802 -2.373027 0.162518 3 6 0 1.049227 1.291081 0.073510 4 1 0 1.026185 2.370257 0.097211 5 6 0 0.891955 -0.641827 1.468885 6 1 0 0.798808 -1.230211 2.358950 7 6 0 0.904621 0.677791 1.450732 8 1 0 0.822539 1.292235 2.324033 9 6 0 -0.120985 -0.772754 -0.789998 10 1 0 -0.040665 -1.205582 -1.777882 11 6 0 -0.115065 0.761243 -0.801535 12 1 0 -0.049584 1.175129 -1.798865 13 6 0 -1.465630 -1.146417 -0.193523 14 8 0 -1.900524 -2.228599 0.041506 15 6 0 -1.448957 1.153734 -0.191706 16 8 0 -1.867543 2.241926 0.044978 17 8 0 -2.168933 0.008688 0.089911 18 6 0 2.356122 -0.801871 -0.525321 19 1 0 3.184259 -1.171436 0.064199 20 1 0 2.453445 -1.206855 -1.525950 21 6 0 2.362925 0.758954 -0.557905 22 1 0 2.447929 1.121650 -1.576008 23 1 0 3.204183 1.144280 0.001967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2932290 0.9173639 0.6759637 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 836.3448465223 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= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-4 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.008601 0.000847 -0.004344 Ang= -1.11 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) = -605.721304170 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 -0.000049785 0.000254361 0.000170928 2 1 -0.000131563 -0.000050958 0.000022889 3 6 -0.000068993 0.000005612 0.000340392 4 1 0.000007115 -0.000034472 0.000018602 5 6 0.000235366 -0.000264329 0.000141484 6 1 0.000045110 0.000061634 0.000034750 7 6 -0.000331069 0.000023978 -0.000333114 8 1 0.000026744 0.000017071 0.000028667 9 6 -0.000426513 -0.000079503 0.000098884 10 1 0.000229581 0.000114824 0.000099358 11 6 0.000339253 -0.000077141 0.000428644 12 1 0.000088214 -0.000050250 -0.000013108 13 6 -0.001294930 0.000084218 0.000123020 14 8 0.000730266 -0.000184568 -0.000108300 15 6 0.001105460 -0.000122047 0.000074447 16 8 -0.000563925 0.000336857 -0.000295987 17 8 0.000000233 -0.000027478 -0.000472304 18 6 0.000167786 0.000055938 -0.000046054 19 1 0.000106533 -0.000020592 -0.000096429 20 1 0.000054542 0.000113522 -0.000055188 21 6 -0.000198341 -0.000113638 -0.000143488 22 1 -0.000082366 0.000054845 -0.000037473 23 1 0.000011282 -0.000097887 0.000019380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001294930 RMS 0.000285760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000702243 RMS 0.000127550 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.59D-04 DEPred=-1.40D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 2.3161D+00 6.3110D-01 Trust test= 1.14D+00 RLast= 2.10D-01 DXMaxT set to 1.38D+00 ITU= 1 1 1 0 1 0 0 1 1 0 Eigenvalues --- 0.00203 0.00594 0.00684 0.00915 0.01536 Eigenvalues --- 0.02015 0.02084 0.02620 0.02940 0.03451 Eigenvalues --- 0.03863 0.04295 0.04524 0.04640 0.04849 Eigenvalues --- 0.04952 0.05020 0.05148 0.05418 0.05619 Eigenvalues --- 0.05811 0.06671 0.07457 0.07751 0.07792 Eigenvalues --- 0.08529 0.08758 0.08919 0.09607 0.10650 Eigenvalues --- 0.12182 0.15964 0.15996 0.16120 0.18590 Eigenvalues --- 0.22170 0.23655 0.24673 0.25001 0.25621 Eigenvalues --- 0.25682 0.26432 0.26704 0.28036 0.28485 Eigenvalues --- 0.29199 0.29888 0.31671 0.34884 0.36835 Eigenvalues --- 0.37181 0.37202 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37247 0.37394 Eigenvalues --- 0.50289 0.80227 0.94378 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-6.24216141D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21643 -0.21643 Iteration 1 RMS(Cart)= 0.01028522 RMS(Int)= 0.00005388 Iteration 2 RMS(Cart)= 0.00006709 RMS(Int)= 0.00002543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04034 0.00006 -0.00002 0.00015 0.00013 2.04047 R2 2.86128 0.00011 -0.00019 0.00046 0.00027 2.86155 R3 2.93112 -0.00013 -0.00135 0.00040 -0.00096 2.93015 R4 2.93244 0.00018 0.00020 0.00005 0.00026 2.93270 R5 2.04030 0.00003 0.00004 0.00006 0.00011 2.04041 R6 2.86203 0.00005 -0.00028 -0.00021 -0.00049 2.86154 R7 2.92877 0.00017 -0.00004 0.00107 0.00103 2.92980 R8 2.93221 0.00018 -0.00056 0.00117 0.00061 2.93282 R9 2.02394 -0.00003 -0.00002 -0.00007 -0.00009 2.02385 R10 2.49407 -0.00017 0.00003 -0.00064 -0.00060 2.49347 R11 2.02380 0.00000 0.00005 0.00005 0.00010 2.02390 R12 2.04379 0.00008 0.00007 0.00039 0.00046 2.04425 R13 2.89894 0.00042 0.00025 0.00086 0.00104 2.89998 R14 2.86808 -0.00019 -0.00001 -0.00034 -0.00037 2.86771 R15 2.04428 0.00007 -0.00013 0.00013 0.00000 2.04428 R16 2.86916 -0.00033 -0.00061 -0.00069 -0.00132 2.86784 R17 2.24829 -0.00066 -0.00022 -0.00035 -0.00057 2.24773 R18 2.61113 -0.00010 0.00002 -0.00034 -0.00028 2.61085 R19 2.24822 -0.00070 -0.00025 -0.00033 -0.00057 2.24764 R20 2.61084 -0.00001 0.00025 -0.00012 0.00016 2.61100 R21 2.04398 -0.00004 -0.00004 -0.00005 -0.00009 2.04389 R22 2.04819 0.00013 0.00005 0.00033 0.00038 2.04857 R23 2.95020 -0.00008 0.00032 -0.00011 0.00023 2.95043 R24 2.04868 -0.00003 -0.00008 -0.00013 -0.00020 2.04848 R25 2.04374 0.00008 -0.00001 0.00027 0.00026 2.04400 A1 1.96465 0.00001 -0.00021 -0.00060 -0.00083 1.96382 A2 1.91435 0.00002 0.00002 0.00132 0.00137 1.91571 A3 1.94904 0.00001 0.00033 -0.00019 0.00017 1.94921 A4 1.88403 0.00004 -0.00244 0.00064 -0.00181 1.88222 A5 1.88351 -0.00002 0.00189 0.00056 0.00245 1.88596 A6 1.86439 -0.00006 0.00036 -0.00178 -0.00145 1.86294 A7 1.96357 0.00002 0.00001 0.00005 0.00005 1.96361 A8 1.91566 -0.00003 -0.00008 -0.00052 -0.00058 1.91508 A9 1.94957 0.00002 0.00010 -0.00006 0.00005 1.94962 A10 1.87890 0.00010 0.00093 0.00223 0.00316 1.88207 A11 1.88810 -0.00008 -0.00111 -0.00152 -0.00263 1.88547 A12 1.86401 -0.00003 0.00019 -0.00011 0.00005 1.86406 A13 2.11369 -0.00004 -0.00011 -0.00023 -0.00035 2.11334 A14 2.00243 0.00004 0.00003 0.00027 0.00026 2.00269 A15 2.16706 0.00000 0.00008 0.00002 0.00010 2.16715 A16 2.00238 0.00006 0.00013 0.00006 0.00017 2.00254 A17 2.11357 -0.00005 -0.00012 -0.00013 -0.00024 2.11333 A18 2.16724 -0.00002 0.00000 0.00007 0.00007 2.16731 A19 1.91779 0.00005 0.00055 0.00231 0.00287 1.92066 A20 1.91603 0.00007 0.00009 0.00117 0.00120 1.91724 A21 1.92405 -0.00004 -0.00052 0.00047 0.00001 1.92407 A22 1.97472 -0.00009 -0.00006 -0.00305 -0.00309 1.97163 A23 1.90313 -0.00006 -0.00009 -0.00151 -0.00159 1.90153 A24 1.82613 0.00006 -0.00003 0.00052 0.00045 1.82658 A25 1.91825 -0.00017 0.00018 -0.00151 -0.00138 1.91687 A26 1.92224 0.00005 -0.00123 -0.00058 -0.00180 1.92045 A27 1.92287 0.00016 -0.00058 0.00210 0.00159 1.92446 A28 1.97116 0.00009 0.00069 0.00058 0.00129 1.97244 A29 1.82563 0.00001 0.00041 0.00009 0.00046 1.82609 A30 1.90136 -0.00013 0.00060 -0.00055 0.00004 1.90139 A31 2.24648 0.00027 -0.00013 0.00138 0.00128 2.24775 A32 1.90260 -0.00028 -0.00031 -0.00133 -0.00171 1.90089 A33 2.13390 0.00001 0.00048 0.00006 0.00056 2.13447 A34 2.24653 0.00022 -0.00021 0.00115 0.00096 2.24749 A35 1.90229 -0.00020 -0.00029 -0.00080 -0.00116 1.90112 A36 2.13432 -0.00002 0.00050 -0.00038 0.00015 2.13447 A37 1.96685 0.00040 0.00041 0.00173 0.00211 1.96897 A38 1.89963 0.00006 0.00074 0.00119 0.00194 1.90157 A39 1.91338 0.00000 -0.00046 -0.00108 -0.00151 1.91187 A40 1.90733 0.00001 0.00048 -0.00014 0.00026 1.90758 A41 1.88259 -0.00001 -0.00035 -0.00003 -0.00039 1.88220 A42 1.92798 -0.00012 0.00029 -0.00068 -0.00037 1.92761 A43 1.93254 0.00006 -0.00068 0.00074 0.00008 1.93262 A44 1.90782 0.00003 -0.00037 0.00021 -0.00024 1.90758 A45 1.91113 0.00000 0.00075 0.00038 0.00115 1.91228 A46 1.90257 0.00000 -0.00101 0.00008 -0.00091 1.90167 A47 1.93309 -0.00006 0.00062 -0.00175 -0.00111 1.93198 A48 1.92708 0.00001 -0.00039 0.00121 0.00084 1.92792 A49 1.88175 0.00001 0.00041 -0.00012 0.00028 1.88203 D1 0.03139 -0.00005 0.00149 -0.00616 -0.00467 0.02672 D2 -3.11562 -0.00007 -0.00164 0.00371 0.00208 -3.11354 D3 2.14672 0.00000 -0.00030 -0.00444 -0.00471 2.14200 D4 -1.00029 -0.00001 -0.00343 0.00542 0.00204 -0.99826 D5 -2.12735 -0.00006 -0.00014 -0.00592 -0.00609 -2.13343 D6 1.00883 -0.00007 -0.00327 0.00395 0.00066 1.00949 D7 -1.01555 -0.00003 0.00403 0.00234 0.00637 -1.00918 D8 3.08521 -0.00001 0.00366 0.00381 0.00747 3.09268 D9 1.08243 -0.00010 0.00395 0.00224 0.00623 1.08866 D10 3.12131 -0.00008 0.00585 0.00186 0.00770 3.12901 D11 0.93888 -0.00006 0.00548 0.00332 0.00880 0.94768 D12 -1.06390 -0.00015 0.00576 0.00176 0.00756 -1.05634 D13 1.09963 -0.00005 0.00467 0.00180 0.00648 1.10611 D14 -1.08279 -0.00003 0.00430 0.00326 0.00758 -1.07521 D15 -3.08558 -0.00012 0.00458 0.00170 0.00634 -3.07924 D16 -1.02281 -0.00001 0.00471 0.00688 0.01159 -1.01122 D17 1.03255 0.00002 0.00446 0.00692 0.01138 1.04393 D18 -3.12966 0.00010 0.00363 0.00707 0.01070 -3.11897 D19 1.14536 0.00000 0.00598 0.00638 0.01237 1.15772 D20 -3.08247 0.00003 0.00573 0.00642 0.01217 -3.07031 D21 -0.96150 0.00011 0.00490 0.00657 0.01148 -0.95002 D22 -3.11581 0.00001 0.00426 0.00650 0.01074 -3.10507 D23 -1.06045 0.00003 0.00401 0.00654 0.01054 -1.04991 D24 1.06052 0.00011 0.00318 0.00669 0.00985 1.07037 D25 3.11217 -0.00001 -0.00197 0.00450 0.00251 3.11468 D26 -0.03092 0.00004 -0.00037 0.00321 0.00284 -0.02808 D27 0.99936 -0.00005 -0.00251 0.00361 0.00106 1.00042 D28 -2.14373 0.00000 -0.00090 0.00232 0.00139 -2.14234 D29 -1.00903 -0.00003 -0.00265 0.00336 0.00072 -1.00831 D30 2.13106 0.00002 -0.00104 0.00207 0.00105 2.13211 D31 -3.10046 0.00002 0.00415 0.00422 0.00838 -3.09208 D32 1.00019 -0.00001 0.00401 0.00495 0.00896 1.00915 D33 -1.09767 0.00002 0.00442 0.00466 0.00904 -1.08863 D34 -0.95790 0.00009 0.00470 0.00538 0.01009 -0.94781 D35 -3.14044 0.00006 0.00456 0.00610 0.01067 -3.12977 D36 1.04488 0.00009 0.00497 0.00582 0.01075 1.05563 D37 1.06638 0.00003 0.00397 0.00466 0.00861 1.07500 D38 -1.11615 0.00001 0.00382 0.00539 0.00919 -1.10696 D39 3.06917 0.00004 0.00424 0.00510 0.00928 3.07845 D40 3.11232 0.00001 0.00354 0.00582 0.00936 3.12167 D41 -1.05032 -0.00004 0.00453 0.00404 0.00856 -1.04176 D42 1.00446 -0.00002 0.00487 0.00416 0.00903 1.01349 D43 0.94194 0.00002 0.00425 0.00687 0.01112 0.95306 D44 3.06249 -0.00003 0.00525 0.00509 0.01032 3.07281 D45 -1.16592 -0.00001 0.00559 0.00521 0.01079 -1.15512 D46 -1.07620 -0.00004 0.00362 0.00508 0.00872 -1.06748 D47 1.04435 -0.00009 0.00461 0.00330 0.00792 1.05227 D48 3.09913 -0.00007 0.00496 0.00342 0.00839 3.10752 D49 0.00349 0.00006 0.00226 -0.00706 -0.00481 -0.00131 D50 -3.13655 0.00001 0.00060 -0.00573 -0.00514 3.14149 D51 3.13948 0.00004 -0.00098 0.00315 0.00218 -3.14153 D52 -0.00056 -0.00001 -0.00264 0.00448 0.00184 0.00128 D53 0.01347 -0.00002 -0.00625 -0.00746 -0.01372 -0.00025 D54 2.16764 -0.00002 -0.00722 -0.00893 -0.01616 2.15148 D55 -2.05040 -0.00013 -0.00589 -0.00923 -0.01516 -2.06556 D56 -2.13580 -0.00008 -0.00699 -0.00917 -0.01614 -2.15194 D57 0.01837 -0.00008 -0.00795 -0.01063 -0.01859 -0.00022 D58 2.08351 -0.00019 -0.00663 -0.01093 -0.01758 2.06593 D59 2.07792 0.00000 -0.00683 -0.00606 -0.01287 2.06505 D60 -2.05110 0.00000 -0.00779 -0.00752 -0.01531 -2.06641 D61 0.01404 -0.00010 -0.00647 -0.00782 -0.01431 -0.00026 D62 -1.04662 -0.00011 0.00366 0.00173 0.00535 -1.04127 D63 2.07347 0.00020 0.00586 0.00774 0.01354 2.08702 D64 1.06017 -0.00011 0.00396 0.00392 0.00788 1.06806 D65 -2.10292 0.00020 0.00616 0.00993 0.01608 -2.08685 D66 -3.10560 -0.00021 0.00383 -0.00016 0.00368 -3.10192 D67 0.01449 0.00010 0.00603 0.00585 0.01187 0.02636 D68 1.03104 0.00004 0.00436 0.00475 0.00915 1.04019 D69 -2.09924 0.00020 0.00490 0.00824 0.01318 -2.08606 D70 3.09177 -0.00008 0.00452 0.00406 0.00856 3.10034 D71 -0.03851 0.00008 0.00506 0.00755 0.01259 -0.02592 D72 -1.07938 -0.00004 0.00585 0.00451 0.01035 -1.06902 D73 2.07352 0.00013 0.00639 0.00800 0.01438 2.08791 D74 -0.04150 -0.00007 -0.00306 -0.00124 -0.00431 -0.04581 D75 3.08025 0.00022 -0.00104 0.00432 0.00326 3.08351 D76 0.05108 0.00000 -0.00136 -0.00409 -0.00544 0.04564 D77 -3.08008 0.00015 -0.00086 -0.00088 -0.00173 -3.08181 D78 0.01340 -0.00007 -0.00555 -0.01004 -0.01560 -0.00220 D79 -2.09382 -0.00006 -0.00663 -0.00955 -0.01617 -2.10999 D80 2.10626 -0.00005 -0.00729 -0.00906 -0.01635 2.08991 D81 -2.07608 -0.00007 -0.00693 -0.01100 -0.01793 -2.09400 D82 2.09989 -0.00006 -0.00801 -0.01050 -0.01850 2.08140 D83 0.01678 -0.00005 -0.00866 -0.01001 -0.01868 -0.00189 D84 2.12273 -0.00003 -0.00625 -0.01100 -0.01726 2.10548 D85 0.01552 -0.00001 -0.00732 -0.01051 -0.01783 -0.00231 D86 -2.06759 0.00000 -0.00798 -0.01002 -0.01801 -2.08560 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.047639 0.001800 NO RMS Displacement 0.010287 0.001200 NO Predicted change in Energy=-1.766934D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.364799 1.599294 -0.236485 2 1 0 -0.450516 2.292281 -0.381173 3 6 0 2.281148 -0.076829 0.222638 4 1 0 3.063862 -0.781307 0.461189 5 6 0 0.016791 0.488430 0.731954 6 1 0 -0.955369 0.427291 1.177096 7 6 0 0.994476 -0.365968 0.966857 8 1 0 0.913486 -1.206777 1.625285 9 6 0 1.598400 2.351309 0.326514 10 1 0 1.886246 3.147665 -0.346679 11 6 0 2.735252 1.357075 0.598670 12 1 0 3.648818 1.605680 0.075362 13 6 0 1.275623 2.946589 1.684581 14 8 0 0.434606 3.737592 1.970559 15 6 0 2.981058 1.455655 2.092977 16 8 0 3.746232 0.840249 2.764140 17 8 0 2.131287 2.406281 2.625183 18 6 0 0.809383 0.949748 -1.573976 19 1 0 -0.037718 0.444478 -2.017755 20 1 0 1.133283 1.722172 -2.262182 21 6 0 1.964629 -0.063253 -1.296667 22 1 0 2.855312 0.210445 -1.850605 23 1 0 1.676161 -1.059255 -1.604416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079769 0.000000 3 C 2.587002 3.665959 0.000000 4 H 3.665918 4.744193 1.079739 0.000000 5 C 1.514266 2.170553 2.388773 3.312128 0.000000 6 H 2.261558 2.482190 3.411769 4.257634 1.070973 7 C 2.388887 3.312321 1.514262 2.170384 1.319486 8 H 3.411933 4.257908 2.261571 2.481988 2.115616 9 C 1.550570 2.168493 2.524439 3.461069 2.477133 10 H 2.173568 2.488639 3.298096 4.180461 3.424885 11 C 2.524916 3.461765 1.550384 2.167847 2.856981 12 H 3.298799 4.181433 2.173258 2.487718 3.856291 13 C 2.517002 2.770382 3.505627 4.311809 2.921422 14 O 3.073799 2.898795 4.584186 5.441658 3.502252 15 C 3.505972 4.312431 2.517251 2.770124 3.402175 16 O 4.584102 5.441882 3.073554 2.898043 4.261723 17 O 3.458447 3.964452 3.458398 3.963998 3.425429 18 C 1.551917 2.193745 2.539247 3.495872 2.481598 19 H 2.160681 2.502634 3.266230 4.155419 2.750600 20 H 2.170050 2.524210 3.275413 4.172684 3.425423 21 C 2.539194 3.495653 1.551984 2.194076 2.865961 22 H 3.276727 4.173939 2.170374 2.524174 3.847608 23 H 3.264780 4.153537 2.160855 2.503936 3.256910 6 7 8 9 10 6 H 0.000000 7 C 2.115503 0.000000 8 H 2.522631 1.071003 0.000000 9 C 3.308636 2.856284 3.849142 0.000000 10 H 4.218661 3.855677 4.878122 1.081770 0.000000 11 C 3.849643 2.476840 3.308490 1.534602 2.195611 12 H 4.878622 3.424572 4.218320 2.196191 2.379600 13 C 3.403195 3.401059 4.169546 1.517527 2.130565 14 O 3.676916 4.261464 4.979491 2.445216 2.797296 15 C 4.170351 2.921124 3.403254 2.415436 3.164401 16 O 4.979386 3.501049 3.675834 3.583085 4.296616 17 O 3.942182 3.424580 3.941703 2.360269 3.072728 18 C 3.309941 2.867263 3.859626 2.489736 2.738015 19 H 3.324071 3.260392 4.111347 3.436348 3.715017 20 H 4.227034 3.847894 4.872315 2.704348 2.503624 21 C 3.858306 2.481204 3.309132 2.932397 3.349420 22 H 4.871886 3.425354 4.226230 3.301965 3.439206 23 H 4.107502 2.748961 3.321807 3.920012 4.395932 11 12 13 14 15 11 C 0.000000 12 H 1.081785 0.000000 13 C 2.415838 3.165387 0.000000 14 O 3.583562 4.297439 1.189445 0.000000 15 C 1.517595 2.130535 2.301778 3.421497 0.000000 16 O 2.445087 2.797302 3.421407 4.471156 1.189401 17 O 2.360585 3.073345 1.381602 2.253808 1.381682 18 C 2.931769 3.348575 3.850058 4.525070 4.291696 19 H 3.920187 4.395461 4.657544 5.193683 5.199385 20 H 3.299102 3.435928 4.134779 4.739849 4.738430 21 C 2.490680 2.739397 4.292053 5.240435 3.850960 22 H 2.707050 2.507126 4.741249 5.736016 4.137414 23 H 3.437137 3.716842 5.198531 6.109964 4.658138 16 17 18 19 20 16 O 0.000000 17 O 2.253844 0.000000 18 C 5.239877 4.637009 0.000000 19 H 6.110763 5.487269 1.081582 0.000000 20 H 5.733166 5.034913 1.084056 1.750283 0.000000 21 C 4.525546 4.637594 1.561302 2.187957 2.193422 22 H 4.741967 5.037716 2.192924 2.907290 2.328110 23 H 5.193995 5.486947 2.188224 2.317206 2.909246 21 22 23 21 C 0.000000 22 H 1.084008 0.000000 23 H 1.081640 1.750185 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 1.039540 -1.293548 0.092502 2 1 0 1.008294 -2.372161 0.131509 3 6 0 1.039503 1.293454 0.092072 4 1 0 1.007790 2.372032 0.130790 5 6 0 0.901541 -0.659511 1.460696 6 1 0 0.812130 -1.260890 2.342360 7 6 0 0.900601 0.659975 1.460428 8 1 0 0.811464 1.261742 2.341892 9 6 0 -0.118588 -0.767224 -0.794060 10 1 0 -0.046604 -1.189597 -1.787360 11 6 0 -0.118488 0.767378 -0.794491 12 1 0 -0.046257 1.190003 -1.787682 13 6 0 -1.457348 -1.150906 -0.191236 14 8 0 -1.885909 -2.235605 0.042310 15 6 0 -1.457586 1.150872 -0.192127 16 8 0 -1.885680 2.235551 0.042140 17 8 0 -2.167898 -0.000029 0.090590 18 6 0 2.358569 -0.780831 -0.544468 19 1 0 3.195071 -1.159616 0.027024 20 1 0 2.446069 -1.163658 -1.554896 21 6 0 2.359427 0.780471 -0.542989 22 1 0 2.449701 1.164448 -1.552685 23 1 0 3.195211 1.157586 0.030765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2927696 0.9169538 0.6756838 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 836.2703355775 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= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-4 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003840 -0.000259 -0.002698 Ang= -0.54 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.721319254 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037560 0.000031540 -0.000123845 2 1 0.000015784 0.000005335 0.000017240 3 6 0.000070199 -0.000131962 0.000088145 4 1 -0.000004888 -0.000057838 -0.000044812 5 6 0.000064272 0.000214320 0.000257633 6 1 -0.000046862 -0.000054703 -0.000091811 7 6 0.000021993 -0.000019405 0.000024058 8 1 -0.000016713 -0.000011733 -0.000049592 9 6 -0.000323963 0.000075627 -0.000009081 10 1 -0.000068881 0.000024878 -0.000013240 11 6 0.000002293 -0.000136271 0.000083882 12 1 -0.000024937 0.000024627 -0.000030684 13 6 0.000271098 0.000125687 -0.000164260 14 8 0.000122449 -0.000201663 0.000044051 15 6 -0.000118620 -0.000037551 -0.000170542 16 8 -0.000070355 0.000156928 0.000019620 17 8 0.000004002 0.000008386 0.000360113 18 6 -0.000031755 -0.000143613 -0.000062691 19 1 0.000005264 -0.000013389 -0.000027606 20 1 0.000029517 -0.000035390 -0.000012736 21 6 0.000036982 0.000123336 -0.000120416 22 1 0.000046566 0.000005521 -0.000004719 23 1 -0.000021004 0.000047337 0.000031294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360113 RMS 0.000106063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211791 RMS 0.000055483 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.51D-05 DEPred=-1.77D-05 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 9.97D-02 DXNew= 2.3161D+00 2.9916D-01 Trust test= 8.54D-01 RLast= 9.97D-02 DXMaxT set to 1.38D+00 ITU= 1 1 1 1 0 1 0 0 1 1 0 Eigenvalues --- 0.00198 0.00596 0.00680 0.00949 0.01537 Eigenvalues --- 0.01990 0.02086 0.02631 0.02920 0.03486 Eigenvalues --- 0.03858 0.04289 0.04532 0.04656 0.04839 Eigenvalues --- 0.04949 0.05016 0.05136 0.05475 0.05623 Eigenvalues --- 0.05816 0.06660 0.07567 0.07775 0.07792 Eigenvalues --- 0.08698 0.08752 0.08901 0.09686 0.10700 Eigenvalues --- 0.12169 0.15950 0.15999 0.16124 0.18623 Eigenvalues --- 0.22647 0.23766 0.24545 0.25003 0.25552 Eigenvalues --- 0.25816 0.26468 0.26869 0.28085 0.28546 Eigenvalues --- 0.29264 0.29670 0.31815 0.34868 0.36881 Eigenvalues --- 0.37176 0.37202 0.37228 0.37229 0.37230 Eigenvalues --- 0.37230 0.37233 0.37243 0.37278 0.37384 Eigenvalues --- 0.50315 0.80247 0.92222 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.17510841D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79433 0.26990 -0.06424 Iteration 1 RMS(Cart)= 0.00074366 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04047 -0.00001 -0.00003 0.00000 -0.00003 2.04044 R2 2.86155 0.00002 -0.00011 0.00014 0.00003 2.86158 R3 2.93015 -0.00005 -0.00020 -0.00003 -0.00023 2.92992 R4 2.93270 0.00015 0.00001 0.00041 0.00042 2.93312 R5 2.04041 0.00002 -0.00001 0.00005 0.00004 2.04045 R6 2.86154 0.00000 0.00002 0.00013 0.00015 2.86169 R7 2.92980 0.00002 -0.00022 0.00027 0.00005 2.92985 R8 2.93282 0.00008 -0.00029 0.00046 0.00017 2.93300 R9 2.02385 0.00001 0.00001 0.00000 0.00001 2.02385 R10 2.49347 0.00006 0.00013 -0.00002 0.00012 2.49359 R11 2.02390 -0.00002 -0.00001 -0.00003 -0.00004 2.02387 R12 2.04425 0.00001 -0.00007 0.00010 0.00002 2.04427 R13 2.89998 0.00009 -0.00014 0.00057 0.00042 2.90039 R14 2.86771 0.00000 0.00007 0.00001 0.00008 2.86779 R15 2.04428 0.00000 -0.00004 0.00002 -0.00002 2.04426 R16 2.86784 0.00002 0.00009 -0.00016 -0.00007 2.86777 R17 2.24773 -0.00021 0.00005 -0.00024 -0.00019 2.24754 R18 2.61085 0.00001 0.00006 0.00000 0.00007 2.61092 R19 2.24764 -0.00012 0.00004 -0.00014 -0.00010 2.24754 R20 2.61100 -0.00007 0.00004 -0.00017 -0.00012 2.61088 R21 2.04389 0.00001 0.00001 0.00000 0.00000 2.04390 R22 2.04857 -0.00001 -0.00006 0.00004 -0.00002 2.04855 R23 2.95043 -0.00004 0.00005 -0.00026 -0.00021 2.95022 R24 2.04848 0.00004 0.00002 0.00004 0.00006 2.04854 R25 2.04400 -0.00005 -0.00006 -0.00005 -0.00011 2.04390 A1 1.96382 -0.00001 0.00011 -0.00019 -0.00009 1.96373 A2 1.91571 -0.00001 -0.00027 0.00027 0.00000 1.91571 A3 1.94921 0.00002 0.00006 0.00007 0.00013 1.94934 A4 1.88222 -0.00003 -0.00035 -0.00016 -0.00051 1.88171 A5 1.88596 0.00002 0.00006 0.00008 0.00014 1.88610 A6 1.86294 0.00000 0.00041 -0.00008 0.00032 1.86326 A7 1.96361 0.00000 -0.00001 0.00014 0.00013 1.96375 A8 1.91508 0.00006 0.00010 0.00051 0.00060 1.91569 A9 1.94962 -0.00002 0.00002 -0.00032 -0.00030 1.94932 A10 1.88207 -0.00003 -0.00037 0.00021 -0.00016 1.88191 A11 1.88547 0.00004 0.00021 0.00003 0.00024 1.88571 A12 1.86406 -0.00006 0.00005 -0.00060 -0.00055 1.86351 A13 2.11334 -0.00002 0.00004 -0.00010 -0.00006 2.11328 A14 2.00269 0.00002 -0.00004 0.00006 0.00001 2.00270 A15 2.16715 0.00000 0.00001 0.00004 0.00005 2.16720 A16 2.00254 -0.00001 0.00000 0.00015 0.00016 2.00270 A17 2.11333 0.00001 0.00001 -0.00006 -0.00005 2.11328 A18 2.16731 0.00000 -0.00002 -0.00009 -0.00011 2.16720 A19 1.92066 -0.00006 -0.00043 0.00006 -0.00037 1.92029 A20 1.91724 -0.00002 -0.00022 0.00007 -0.00017 1.91707 A21 1.92407 0.00015 -0.00016 0.00118 0.00103 1.92510 A22 1.97163 0.00006 0.00062 -0.00029 0.00033 1.97196 A23 1.90153 -0.00001 0.00030 -0.00051 -0.00021 1.90132 A24 1.82658 -0.00012 -0.00010 -0.00047 -0.00058 1.82600 A25 1.91687 0.00003 0.00034 -0.00007 0.00026 1.91713 A26 1.92045 -0.00004 0.00001 -0.00018 -0.00017 1.92027 A27 1.92446 0.00006 -0.00050 0.00075 0.00026 1.92472 A28 1.97244 -0.00001 -0.00006 -0.00037 -0.00043 1.97202 A29 1.82609 -0.00004 0.00003 0.00001 0.00003 1.82612 A30 1.90139 0.00001 0.00017 -0.00010 0.00007 1.90147 A31 2.24775 -0.00001 -0.00030 0.00018 -0.00012 2.24764 A32 1.90089 0.00020 0.00026 0.00056 0.00081 1.90170 A33 2.13447 -0.00020 0.00003 -0.00074 -0.00070 2.13376 A34 2.24749 0.00005 -0.00026 0.00041 0.00015 2.24764 A35 1.90112 0.00017 0.00015 0.00037 0.00052 1.90164 A36 2.13447 -0.00021 0.00012 -0.00078 -0.00066 2.13381 A37 1.96897 -0.00021 -0.00031 -0.00041 -0.00073 1.96823 A38 1.90157 0.00004 -0.00018 0.00052 0.00034 1.90191 A39 1.91187 0.00001 0.00017 -0.00009 0.00009 1.91196 A40 1.90758 -0.00002 0.00009 0.00007 0.00015 1.90773 A41 1.88220 -0.00001 -0.00002 -0.00004 -0.00007 1.88213 A42 1.92761 -0.00001 0.00016 -0.00013 0.00003 1.92764 A43 1.93262 -0.00002 -0.00022 -0.00032 -0.00054 1.93208 A44 1.90758 0.00004 -0.00006 0.00016 0.00008 1.90766 A45 1.91228 -0.00001 -0.00001 0.00008 0.00006 1.91234 A46 1.90167 -0.00003 -0.00011 -0.00009 -0.00020 1.90146 A47 1.93198 0.00002 0.00041 -0.00016 0.00026 1.93224 A48 1.92792 -0.00004 -0.00029 -0.00010 -0.00039 1.92753 A49 1.88203 0.00002 0.00006 0.00012 0.00018 1.88222 D1 0.02672 0.00006 0.00140 0.00202 0.00342 0.03014 D2 -3.11354 -0.00002 -0.00091 -0.00006 -0.00098 -3.11452 D3 2.14200 0.00003 0.00088 0.00214 0.00302 2.14502 D4 -0.99826 -0.00006 -0.00144 0.00005 -0.00138 -0.99964 D5 -2.13343 0.00003 0.00121 0.00200 0.00321 -2.13023 D6 1.00949 -0.00006 -0.00111 -0.00008 -0.00119 1.00830 D7 -1.00918 0.00000 -0.00011 0.00022 0.00011 -1.00907 D8 3.09268 -0.00002 -0.00045 0.00051 0.00006 3.09274 D9 1.08866 0.00005 -0.00011 0.00037 0.00027 1.08892 D10 3.12901 0.00004 0.00015 0.00039 0.00054 3.12955 D11 0.94768 0.00002 -0.00018 0.00068 0.00049 0.94817 D12 -1.05634 0.00009 0.00016 0.00054 0.00070 -1.05564 D13 1.10611 0.00002 0.00005 0.00041 0.00047 1.10658 D14 -1.07521 0.00001 -0.00028 0.00070 0.00042 -1.07480 D15 -3.07924 0.00007 0.00006 0.00056 0.00062 -3.07861 D16 -1.01122 0.00000 -0.00098 0.00065 -0.00033 -1.01155 D17 1.04393 0.00002 -0.00102 0.00086 -0.00016 1.04377 D18 -3.11897 0.00000 -0.00112 0.00045 -0.00067 -3.11964 D19 1.15772 0.00001 -0.00077 0.00051 -0.00026 1.15747 D20 -3.07031 0.00004 -0.00080 0.00071 -0.00009 -3.07039 D21 -0.95002 0.00001 -0.00091 0.00031 -0.00060 -0.95062 D22 -3.10507 -0.00001 -0.00094 0.00033 -0.00062 -3.10569 D23 -1.04991 0.00002 -0.00098 0.00053 -0.00045 -1.05036 D24 1.07037 -0.00001 -0.00108 0.00013 -0.00096 1.06941 D25 3.11468 0.00003 -0.00110 0.00073 -0.00037 3.11431 D26 -0.02808 0.00000 -0.00069 -0.00117 -0.00187 -0.02995 D27 1.00042 -0.00004 -0.00096 -0.00013 -0.00110 0.99932 D28 -2.14234 -0.00006 -0.00055 -0.00204 -0.00260 -2.14494 D29 -1.00831 0.00003 -0.00093 0.00044 -0.00050 -1.00881 D30 2.13211 0.00000 -0.00053 -0.00147 -0.00199 2.13012 D31 -3.09208 -0.00002 -0.00049 0.00036 -0.00013 -3.09220 D32 1.00915 0.00000 -0.00065 0.00101 0.00035 1.00950 D33 -1.08863 -0.00002 -0.00055 0.00076 0.00021 -1.08842 D34 -0.94781 0.00000 -0.00068 0.00098 0.00030 -0.94751 D35 -3.12977 0.00003 -0.00084 0.00162 0.00078 -3.12899 D36 1.05563 0.00000 -0.00074 0.00138 0.00064 1.05627 D37 1.07500 0.00001 -0.00059 0.00082 0.00023 1.07523 D38 -1.10696 0.00003 -0.00076 0.00147 0.00071 -1.10625 D39 3.07845 0.00000 -0.00065 0.00122 0.00056 3.07901 D40 3.12167 -0.00004 -0.00087 -0.00019 -0.00107 3.12061 D41 -1.04176 0.00000 -0.00042 -0.00024 -0.00066 -1.04242 D42 1.01349 0.00000 -0.00041 -0.00011 -0.00052 1.01297 D43 0.95306 -0.00006 -0.00102 -0.00018 -0.00120 0.95186 D44 3.07281 -0.00001 -0.00057 -0.00023 -0.00080 3.07202 D45 -1.15512 -0.00001 -0.00056 -0.00009 -0.00066 -1.15578 D46 -1.06748 -0.00002 -0.00072 -0.00014 -0.00085 -1.06834 D47 1.05227 0.00003 -0.00026 -0.00019 -0.00045 1.05182 D48 3.10752 0.00003 -0.00025 -0.00005 -0.00031 3.10721 D49 -0.00131 0.00003 0.00166 -0.00023 0.00143 0.00011 D50 3.14149 0.00006 0.00123 0.00174 0.00297 -3.13872 D51 -3.14153 -0.00005 -0.00074 -0.00239 -0.00313 3.13853 D52 0.00128 -0.00003 -0.00116 -0.00042 -0.00158 -0.00030 D53 -0.00025 -0.00001 0.00097 -0.00111 -0.00015 -0.00040 D54 2.15148 -0.00005 0.00118 -0.00166 -0.00048 2.15100 D55 -2.06556 -0.00008 0.00137 -0.00196 -0.00060 -2.06616 D56 -2.15194 0.00004 0.00125 -0.00103 0.00022 -2.15172 D57 -0.00022 0.00000 0.00146 -0.00157 -0.00011 -0.00033 D58 2.06593 -0.00002 0.00165 -0.00188 -0.00023 2.06570 D59 2.06505 0.00009 0.00062 0.00004 0.00066 2.06572 D60 -2.06641 0.00006 0.00084 -0.00051 0.00033 -2.06608 D61 -0.00026 0.00003 0.00102 -0.00081 0.00021 -0.00005 D62 -1.04127 0.00003 -0.00001 0.00010 0.00008 -1.04119 D63 2.08702 -0.00005 -0.00105 0.00035 -0.00071 2.08631 D64 1.06806 0.00004 -0.00045 0.00057 0.00013 1.06819 D65 -2.08685 -0.00004 -0.00148 0.00082 -0.00066 -2.08751 D66 -3.10192 0.00004 0.00038 -0.00030 0.00009 -3.10183 D67 0.02636 -0.00004 -0.00065 -0.00005 -0.00070 0.02566 D68 1.04019 0.00000 -0.00059 0.00116 0.00058 1.04077 D69 -2.08606 -0.00005 -0.00126 0.00114 -0.00011 -2.08617 D70 3.10034 0.00004 -0.00042 0.00146 0.00104 3.10137 D71 -0.02592 -0.00001 -0.00109 0.00143 0.00034 -0.02558 D72 -1.06902 0.00000 -0.00039 0.00098 0.00059 -1.06843 D73 2.08791 -0.00005 -0.00106 0.00096 -0.00010 2.08780 D74 -0.04581 0.00003 -0.00002 0.00103 0.00100 -0.04481 D75 3.08351 -0.00003 -0.00098 0.00126 0.00028 3.08379 D76 0.04564 -0.00002 0.00071 -0.00159 -0.00087 0.04477 D77 -3.08181 -0.00007 0.00010 -0.00162 -0.00151 -3.08332 D78 -0.00220 0.00005 0.00156 -0.00016 0.00140 -0.00081 D79 -2.10999 0.00002 0.00136 -0.00026 0.00110 -2.10889 D80 2.08991 0.00001 0.00120 -0.00024 0.00096 2.09086 D81 -2.09400 0.00002 0.00163 -0.00077 0.00086 -2.09314 D82 2.08140 -0.00001 0.00143 -0.00087 0.00056 2.08196 D83 -0.00189 -0.00002 0.00127 -0.00085 0.00042 -0.00147 D84 2.10548 0.00004 0.00170 -0.00043 0.00126 2.10674 D85 -0.00231 0.00001 0.00149 -0.00053 0.00097 -0.00134 D86 -2.08560 0.00000 0.00134 -0.00051 0.00082 -2.08478 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.002910 0.001800 NO RMS Displacement 0.000744 0.001200 YES Predicted change in Energy=-1.881732D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.364647 1.599438 -0.236494 2 1 0 -0.450666 2.292375 -0.381301 3 6 0 2.281024 -0.077076 0.222924 4 1 0 3.063514 -0.781918 0.461237 5 6 0 0.016759 0.489158 0.732680 6 1 0 -0.956293 0.426660 1.175689 7 6 0 0.994080 -0.365930 0.966943 8 1 0 0.912171 -1.207896 1.623745 9 6 0 1.598040 2.351451 0.326627 10 1 0 1.885582 3.147792 -0.346732 11 6 0 2.734942 1.356946 0.598826 12 1 0 3.648220 1.605623 0.075072 13 6 0 1.276609 2.947010 1.684937 14 8 0 0.436069 3.738198 1.971400 15 6 0 2.981245 1.455964 2.092986 16 8 0 3.747096 0.841409 2.764062 17 8 0 2.131839 2.406457 2.625849 18 6 0 0.809199 0.949176 -1.573906 19 1 0 -0.037639 0.443308 -2.017511 20 1 0 1.132912 1.721217 -2.262614 21 6 0 1.965058 -0.062949 -1.296582 22 1 0 2.855832 0.211353 -1.850134 23 1 0 1.677009 -1.058918 -1.604633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079752 0.000000 3 C 2.587328 3.666267 0.000000 4 H 3.666274 4.744534 1.079761 0.000000 5 C 1.514281 2.170491 2.389010 3.312406 0.000000 6 H 2.261537 2.482089 3.411998 4.257928 1.070977 7 C 2.388957 3.312346 1.514339 2.170562 1.319550 8 H 3.411949 4.257867 2.261595 2.482168 2.115597 9 C 1.550448 2.168374 2.524870 3.461753 2.476584 10 H 2.173199 2.488169 3.298584 4.181262 3.424320 11 C 2.524849 3.461758 1.550408 2.168324 2.856483 12 H 3.298327 4.181001 2.173145 2.488243 3.855704 13 C 2.517842 2.771528 3.505914 4.312236 2.921482 14 O 3.074767 2.900329 4.584468 5.442013 3.502358 15 C 3.506231 4.312736 2.517470 2.770828 3.401960 16 O 4.584639 5.442409 3.074145 2.899220 4.262161 17 O 3.459372 3.965514 3.458936 3.964757 3.425447 18 C 1.552140 2.194026 2.539303 3.495773 2.481918 19 H 2.161131 2.503361 3.265968 4.154818 2.751110 20 H 2.170305 2.524536 3.275655 4.172801 3.425719 21 C 2.539416 3.495856 1.552074 2.193958 2.866810 22 H 3.276678 4.173853 2.170522 2.524312 3.848174 23 H 3.265112 4.153878 2.160744 2.503386 3.258221 6 7 8 9 10 6 H 0.000000 7 C 2.115592 0.000000 8 H 2.522635 1.070983 0.000000 9 C 3.309130 2.856384 3.849920 0.000000 10 H 4.218836 3.855743 4.878763 1.081782 0.000000 11 C 3.850119 2.476774 3.309285 1.534822 2.196047 12 H 4.878816 3.424458 4.219033 2.196083 2.379726 13 C 3.405489 3.401604 4.171308 1.517569 2.130456 14 O 3.679418 4.261945 4.981103 2.445101 2.797035 15 C 4.171944 2.921660 3.405497 2.415612 3.164646 16 O 4.981648 3.502343 3.679236 3.583262 4.296706 17 O 3.944505 3.425287 3.944027 2.361014 3.073509 18 C 3.309118 2.866984 3.858567 2.490115 2.738333 19 H 3.322758 3.259796 4.109423 3.436777 3.715442 20 H 4.226415 3.847790 4.871572 2.705127 2.504442 21 C 3.858255 2.481560 3.308744 2.932378 3.349237 22 H 4.871782 3.425682 4.226100 3.301568 3.438645 23 H 4.107482 2.749478 3.321084 3.920028 4.395706 11 12 13 14 15 11 C 0.000000 12 H 1.081774 0.000000 13 C 2.415508 3.164732 0.000000 14 O 3.583174 4.296726 1.189347 0.000000 15 C 1.517559 2.130547 2.301197 3.420716 0.000000 16 O 2.445094 2.797226 3.420728 4.470191 1.189349 17 O 2.360938 3.073632 1.381641 2.253325 1.381619 18 C 2.931813 3.348147 3.850958 4.526264 4.291937 19 H 3.920097 4.394932 4.658744 5.195393 5.199550 20 H 3.299550 3.435827 4.135986 4.741380 4.738982 21 C 2.490260 2.738357 4.292234 5.240824 3.850832 22 H 2.706364 2.505650 4.740728 5.735679 4.136784 23 H 3.436693 3.715758 5.198948 6.110669 4.658117 16 17 18 19 20 16 O 0.000000 17 O 2.253339 0.000000 18 C 5.240308 4.637994 0.000000 19 H 6.111149 5.488294 1.081583 0.000000 20 H 5.733716 5.036316 1.084046 1.750233 0.000000 21 C 4.525744 4.638022 1.561190 2.187883 2.192927 22 H 4.741532 5.037566 2.193033 2.907575 2.327720 23 H 5.194420 5.487502 2.187803 2.316715 2.908286 21 22 23 21 C 0.000000 22 H 1.084038 0.000000 23 H 1.081584 1.750281 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 1.039901 -1.293800 0.092239 2 1 0 1.008819 -2.372406 0.131088 3 6 0 1.039740 1.293527 0.092480 4 1 0 1.008444 2.372128 0.131549 5 6 0 0.901288 -0.660089 1.460538 6 1 0 0.814783 -1.261735 2.342316 7 6 0 0.901281 0.659461 1.460695 8 1 0 0.814503 1.260900 2.342594 9 6 0 -0.118506 -0.767536 -0.793778 10 1 0 -0.046535 -1.190034 -1.787038 11 6 0 -0.118362 0.767286 -0.793882 12 1 0 -0.045983 1.189692 -1.787144 13 6 0 -1.457789 -1.150469 -0.191532 14 8 0 -1.886873 -2.234889 0.041851 15 6 0 -1.457551 1.150728 -0.191779 16 8 0 -1.886154 2.235302 0.041775 17 8 0 -2.168322 0.000246 0.091182 18 6 0 2.359069 -0.780515 -0.544528 19 1 0 3.195820 -1.158731 0.026980 20 1 0 2.446987 -1.163199 -1.554963 21 6 0 2.359267 0.780675 -0.543732 22 1 0 2.448631 1.164520 -1.553591 23 1 0 3.195306 1.157983 0.029418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2930040 0.9166388 0.6755788 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 836.2385798539 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= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-4 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 -0.000048 0.000024 Ang= -0.01 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) = -605.721320702 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018850 0.000052078 0.000086319 2 1 0.000001574 0.000006239 -0.000007927 3 6 0.000001481 0.000007637 0.000065185 4 1 -0.000000623 0.000003178 -0.000001294 5 6 -0.000013975 -0.000098630 -0.000091634 6 1 0.000011858 0.000021007 0.000028954 7 6 -0.000016713 -0.000000583 -0.000034574 8 1 0.000008972 0.000016052 0.000014570 9 6 -0.000066489 0.000022487 0.000003865 10 1 0.000011711 0.000009940 0.000004265 11 6 0.000039619 -0.000090941 0.000031752 12 1 0.000011010 0.000015650 0.000004909 13 6 0.000005371 0.000046472 -0.000030420 14 8 -0.000047583 0.000015424 -0.000002605 15 6 0.000005718 -0.000002332 -0.000020439 16 8 0.000038106 -0.000023460 0.000009087 17 8 0.000000958 -0.000005103 -0.000044612 18 6 0.000052564 -0.000016821 -0.000015444 19 1 -0.000015787 0.000003626 0.000024984 20 1 -0.000016187 0.000013701 -0.000003167 21 6 -0.000057015 0.000009848 -0.000032484 22 1 0.000016735 0.000000844 0.000017181 23 1 0.000009846 -0.000006314 -0.000006472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098630 RMS 0.000032552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076666 RMS 0.000014955 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -1.45D-06 DEPred=-1.88D-06 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 2.3161D+00 3.1582D-02 Trust test= 7.70D-01 RLast= 1.05D-02 DXMaxT set to 1.38D+00 ITU= 1 1 1 1 1 0 1 0 0 1 1 0 Eigenvalues --- 0.00209 0.00590 0.00680 0.01042 0.01539 Eigenvalues --- 0.02047 0.02083 0.02730 0.02886 0.03530 Eigenvalues --- 0.03866 0.04287 0.04531 0.04663 0.04850 Eigenvalues --- 0.04963 0.04984 0.05129 0.05471 0.05544 Eigenvalues --- 0.05820 0.06601 0.07590 0.07734 0.07839 Eigenvalues --- 0.08631 0.08727 0.09129 0.10086 0.10784 Eigenvalues --- 0.12149 0.15965 0.15996 0.16140 0.18651 Eigenvalues --- 0.22123 0.23858 0.24443 0.25003 0.25419 Eigenvalues --- 0.25970 0.26552 0.27096 0.28088 0.28684 Eigenvalues --- 0.29110 0.29959 0.32435 0.35069 0.36931 Eigenvalues --- 0.37164 0.37205 0.37224 0.37228 0.37230 Eigenvalues --- 0.37230 0.37233 0.37241 0.37318 0.37406 Eigenvalues --- 0.50334 0.80250 0.93438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-8.46432862D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86291 0.13009 -0.00286 0.00986 Iteration 1 RMS(Cart)= 0.00034102 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R2 2.86158 0.00001 0.00000 0.00000 0.00000 2.86158 R3 2.92992 -0.00003 0.00010 -0.00022 -0.00012 2.92981 R4 2.93312 0.00000 -0.00007 0.00011 0.00004 2.93316 R5 2.04045 0.00000 -0.00001 0.00000 0.00000 2.04045 R6 2.86169 -0.00001 0.00000 -0.00007 -0.00007 2.86161 R7 2.92985 -0.00001 -0.00001 -0.00005 -0.00006 2.92979 R8 2.93300 0.00002 0.00000 0.00013 0.00013 2.93312 R9 2.02385 0.00000 0.00000 0.00000 0.00000 2.02386 R10 2.49359 -0.00001 -0.00001 -0.00001 -0.00002 2.49356 R11 2.02387 0.00000 0.00000 -0.00001 -0.00001 2.02385 R12 2.04427 0.00001 -0.00001 0.00002 0.00001 2.04429 R13 2.90039 0.00008 -0.00008 0.00029 0.00022 2.90061 R14 2.86779 -0.00003 -0.00001 -0.00013 -0.00013 2.86766 R15 2.04426 0.00001 0.00001 0.00002 0.00003 2.04428 R16 2.86777 -0.00003 0.00005 -0.00014 -0.00010 2.86767 R17 2.24754 0.00004 0.00004 -0.00002 0.00002 2.24756 R18 2.61092 0.00002 -0.00001 0.00006 0.00005 2.61097 R19 2.24754 0.00004 0.00003 -0.00001 0.00002 2.24756 R20 2.61088 0.00003 0.00000 0.00006 0.00006 2.61094 R21 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 R22 2.04855 0.00001 0.00000 0.00001 0.00001 2.04856 R23 2.95022 -0.00001 0.00001 -0.00004 -0.00003 2.95020 R24 2.04854 0.00001 0.00000 0.00003 0.00002 2.04856 R25 2.04390 0.00001 0.00001 -0.00001 0.00000 2.04390 A1 1.96373 0.00001 0.00003 0.00006 0.00009 1.96382 A2 1.91571 -0.00001 -0.00001 -0.00002 -0.00003 1.91568 A3 1.94934 0.00000 -0.00003 0.00002 -0.00001 1.94933 A4 1.88171 0.00003 0.00019 0.00006 0.00026 1.88197 A5 1.88610 -0.00003 -0.00012 -0.00013 -0.00025 1.88585 A6 1.86326 0.00000 -0.00005 0.00000 -0.00004 1.86321 A7 1.96375 0.00000 -0.00002 0.00007 0.00005 1.96380 A8 1.91569 -0.00001 -0.00008 0.00014 0.00007 1.91575 A9 1.94932 0.00001 0.00004 -0.00004 0.00000 1.94932 A10 1.88191 0.00002 -0.00004 0.00006 0.00002 1.88193 A11 1.88571 -0.00002 0.00004 0.00002 0.00005 1.88576 A12 1.86351 -0.00001 0.00007 -0.00027 -0.00021 1.86330 A13 2.11328 0.00000 0.00002 -0.00005 -0.00004 2.11324 A14 2.00270 0.00000 0.00000 0.00006 0.00005 2.00275 A15 2.16720 0.00000 -0.00001 0.00000 -0.00001 2.16719 A16 2.00270 0.00001 -0.00003 0.00006 0.00003 2.00273 A17 2.11328 0.00000 0.00001 -0.00004 -0.00003 2.11325 A18 2.16720 0.00000 0.00001 -0.00001 0.00000 2.16721 A19 1.92029 0.00001 0.00001 -0.00004 -0.00003 1.92026 A20 1.91707 -0.00001 0.00001 -0.00003 -0.00002 1.91705 A21 1.92510 0.00000 -0.00012 0.00014 0.00001 1.92511 A22 1.97196 0.00000 -0.00002 0.00003 0.00001 1.97197 A23 1.90132 -0.00002 0.00004 -0.00009 -0.00005 1.90127 A24 1.82600 0.00002 0.00008 0.00000 0.00008 1.82608 A25 1.91713 -0.00001 -0.00003 0.00006 0.00002 1.91716 A26 1.92027 0.00001 0.00009 -0.00003 0.00006 1.92033 A27 1.92472 0.00001 -0.00002 0.00027 0.00025 1.92497 A28 1.97202 0.00000 0.00002 -0.00015 -0.00013 1.97189 A29 1.82612 0.00000 -0.00003 -0.00001 -0.00004 1.82608 A30 1.90147 -0.00001 -0.00004 -0.00012 -0.00016 1.90131 A31 2.24764 0.00000 0.00001 0.00001 0.00002 2.24766 A32 1.90170 -0.00004 -0.00009 -0.00004 -0.00012 1.90158 A33 2.13376 0.00004 0.00007 0.00002 0.00009 2.13386 A34 2.24764 -0.00001 -0.00002 0.00002 0.00000 2.24764 A35 1.90164 -0.00003 -0.00005 -0.00002 -0.00007 1.90157 A36 2.13381 0.00003 0.00007 0.00001 0.00007 2.13389 A37 1.96823 0.00005 0.00007 0.00007 0.00013 1.96837 A38 1.90191 -0.00002 -0.00009 -0.00017 -0.00027 1.90164 A39 1.91196 -0.00001 0.00002 0.00002 0.00004 1.91199 A40 1.90773 0.00001 -0.00004 0.00003 -0.00001 1.90772 A41 1.88213 0.00000 0.00003 0.00001 0.00004 1.88218 A42 1.92764 0.00000 -0.00002 0.00004 0.00003 1.92767 A43 1.93208 0.00001 0.00010 0.00006 0.00016 1.93225 A44 1.90766 0.00000 0.00001 0.00005 0.00006 1.90772 A45 1.91234 -0.00001 -0.00005 -0.00018 -0.00023 1.91211 A46 1.90146 0.00000 0.00008 -0.00004 0.00004 1.90150 A47 1.93224 0.00001 -0.00006 0.00014 0.00008 1.93232 A48 1.92753 0.00001 0.00007 0.00001 0.00007 1.92760 A49 1.88222 0.00000 -0.00005 0.00003 -0.00002 1.88220 D1 0.03014 -0.00002 -0.00050 -0.00041 -0.00091 0.02923 D2 -3.11452 0.00000 0.00019 -0.00010 0.00010 -3.11442 D3 2.14502 -0.00001 -0.00037 -0.00036 -0.00073 2.14430 D4 -0.99964 0.00002 0.00033 -0.00004 0.00028 -0.99935 D5 -2.13023 -0.00001 -0.00039 -0.00039 -0.00078 -2.13100 D6 1.00830 0.00002 0.00031 -0.00007 0.00023 1.00853 D7 -1.00907 0.00000 -0.00024 0.00000 -0.00025 -1.00932 D8 3.09274 0.00000 -0.00023 0.00000 -0.00022 3.09252 D9 1.08892 -0.00001 -0.00026 -0.00006 -0.00032 1.08860 D10 3.12955 -0.00002 -0.00039 -0.00010 -0.00050 3.12905 D11 0.94817 -0.00002 -0.00038 -0.00009 -0.00047 0.94770 D12 -1.05564 -0.00004 -0.00041 -0.00016 -0.00057 -1.05621 D13 1.10658 0.00000 -0.00032 0.00002 -0.00031 1.10627 D14 -1.07480 -0.00001 -0.00031 0.00002 -0.00028 -1.07508 D15 -3.07861 -0.00002 -0.00034 -0.00004 -0.00038 -3.07899 D16 -1.01155 0.00000 -0.00025 -0.00026 -0.00051 -1.01207 D17 1.04377 -0.00001 -0.00026 -0.00034 -0.00060 1.04317 D18 -3.11964 0.00000 -0.00015 -0.00023 -0.00038 -3.12002 D19 1.15747 0.00000 -0.00032 -0.00026 -0.00059 1.15688 D20 -3.07039 -0.00002 -0.00033 -0.00034 -0.00067 -3.07107 D21 -0.95062 0.00000 -0.00022 -0.00023 -0.00045 -0.95108 D22 -3.10569 0.00002 -0.00018 -0.00025 -0.00044 -3.10613 D23 -1.05036 0.00000 -0.00020 -0.00033 -0.00052 -1.05089 D24 1.06941 0.00002 -0.00008 -0.00022 -0.00030 1.06911 D25 3.11431 0.00000 0.00012 0.00002 0.00014 3.11445 D26 -0.02995 0.00001 0.00025 0.00058 0.00083 -0.02912 D27 0.99932 -0.00001 0.00026 -0.00025 0.00001 0.99933 D28 -2.14494 0.00000 0.00039 0.00031 0.00070 -2.14424 D29 -1.00881 0.00000 0.00018 0.00003 0.00021 -1.00860 D30 2.13012 0.00001 0.00031 0.00059 0.00090 2.13102 D31 -3.09220 0.00000 -0.00023 -0.00006 -0.00029 -3.09250 D32 1.00950 0.00000 -0.00029 0.00011 -0.00018 1.00932 D33 -1.08842 0.00000 -0.00029 0.00011 -0.00018 -1.08861 D34 -0.94751 0.00001 -0.00033 0.00015 -0.00017 -0.94768 D35 -3.12899 0.00001 -0.00039 0.00033 -0.00006 -3.12905 D36 1.05627 0.00001 -0.00039 0.00032 -0.00006 1.05621 D37 1.07523 0.00000 -0.00027 0.00007 -0.00020 1.07502 D38 -1.10625 0.00000 -0.00034 0.00024 -0.00009 -1.10635 D39 3.07901 0.00000 -0.00034 0.00024 -0.00009 3.07892 D40 3.12061 0.00000 -0.00008 -0.00028 -0.00036 3.12025 D41 -1.04242 0.00001 -0.00018 -0.00020 -0.00037 -1.04279 D42 1.01297 0.00000 -0.00021 -0.00029 -0.00051 1.01246 D43 0.95186 0.00001 -0.00011 -0.00036 -0.00046 0.95139 D44 3.07202 0.00001 -0.00020 -0.00027 -0.00048 3.07154 D45 -1.15578 0.00000 -0.00024 -0.00037 -0.00061 -1.15639 D46 -1.06834 -0.00001 -0.00011 -0.00030 -0.00041 -1.06875 D47 1.05182 0.00000 -0.00020 -0.00022 -0.00042 1.05140 D48 3.10721 -0.00001 -0.00024 -0.00031 -0.00056 3.10665 D49 0.00011 -0.00001 -0.00026 0.00014 -0.00013 -0.00002 D50 -3.13872 -0.00002 -0.00040 -0.00045 -0.00084 -3.13956 D51 3.13853 0.00002 0.00046 0.00046 0.00092 3.13945 D52 -0.00030 0.00001 0.00032 -0.00012 0.00020 -0.00010 D53 -0.00040 0.00000 0.00040 -0.00001 0.00039 0.00000 D54 2.15100 0.00001 0.00051 -0.00012 0.00039 2.15139 D55 -2.06616 -0.00001 0.00046 -0.00035 0.00011 -2.06605 D56 -2.15172 0.00000 0.00040 0.00004 0.00044 -2.15128 D57 -0.00033 0.00000 0.00051 -0.00007 0.00044 0.00011 D58 2.06570 -0.00001 0.00046 -0.00029 0.00016 2.06586 D59 2.06572 0.00000 0.00031 0.00014 0.00045 2.06616 D60 -2.06608 0.00001 0.00042 0.00003 0.00045 -2.06563 D61 -0.00005 -0.00001 0.00037 -0.00020 0.00017 0.00012 D62 -1.04119 0.00001 -0.00021 0.00057 0.00036 -1.04083 D63 2.08631 0.00000 -0.00026 0.00024 -0.00002 2.08629 D64 1.06819 0.00001 -0.00025 0.00055 0.00029 1.06848 D65 -2.08751 0.00000 -0.00030 0.00022 -0.00009 -2.08759 D66 -3.10183 0.00001 -0.00021 0.00054 0.00033 -3.10151 D67 0.02566 0.00000 -0.00026 0.00021 -0.00005 0.02561 D68 1.04077 0.00001 -0.00034 0.00019 -0.00016 1.04061 D69 -2.08617 0.00001 -0.00030 -0.00006 -0.00036 -2.08653 D70 3.10137 0.00001 -0.00041 0.00038 -0.00003 3.10134 D71 -0.02558 0.00000 -0.00037 0.00013 -0.00023 -0.02581 D72 -1.06843 0.00000 -0.00042 0.00014 -0.00028 -1.06872 D73 2.08780 0.00000 -0.00038 -0.00011 -0.00049 2.08732 D74 -0.04481 0.00000 0.00003 -0.00014 -0.00010 -0.04491 D75 3.08379 -0.00001 -0.00001 -0.00044 -0.00045 3.08334 D76 0.04477 0.00000 0.00022 0.00000 0.00022 0.04499 D77 -3.08332 0.00000 0.00026 -0.00022 0.00003 -3.08329 D78 -0.00081 0.00000 0.00017 0.00043 0.00060 -0.00021 D79 -2.10889 0.00001 0.00026 0.00054 0.00080 -2.10809 D80 2.09086 0.00000 0.00032 0.00041 0.00073 2.09159 D81 -2.09314 0.00001 0.00032 0.00059 0.00092 -2.09223 D82 2.08196 0.00002 0.00042 0.00070 0.00112 2.08308 D83 -0.00147 0.00001 0.00047 0.00058 0.00105 -0.00043 D84 2.10674 0.00000 0.00023 0.00051 0.00074 2.10748 D85 -0.00134 0.00001 0.00033 0.00062 0.00094 -0.00040 D86 -2.08478 0.00000 0.00038 0.00049 0.00087 -2.08390 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001598 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-1.532840D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0798 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5143 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5504 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5521 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0798 -DE/DX = 0.0 ! ! R6 R(3,7) 1.5143 -DE/DX = 0.0 ! ! R7 R(3,11) 1.5504 -DE/DX = 0.0 ! ! R8 R(3,21) 1.5521 -DE/DX = 0.0 ! ! R9 R(5,6) 1.071 -DE/DX = 0.0 ! ! R10 R(5,7) 1.3195 -DE/DX = 0.0 ! ! R11 R(7,8) 1.071 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0818 -DE/DX = 0.0 ! ! R13 R(9,11) 1.5348 -DE/DX = 0.0001 ! ! R14 R(9,13) 1.5176 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0818 -DE/DX = 0.0 ! ! R16 R(11,15) 1.5176 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1893 -DE/DX = 0.0 ! ! R18 R(13,17) 1.3816 -DE/DX = 0.0 ! ! R19 R(15,16) 1.1893 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3816 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0816 -DE/DX = 0.0 ! ! R22 R(18,20) 1.084 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5612 -DE/DX = 0.0 ! ! R24 R(21,22) 1.084 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,5) 112.5134 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.7624 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.6891 -DE/DX = 0.0 ! ! A4 A(5,1,9) 107.8141 -DE/DX = 0.0 ! ! A5 A(5,1,18) 108.0657 -DE/DX = 0.0 ! ! A6 A(9,1,18) 106.7568 -DE/DX = 0.0 ! ! A7 A(4,3,7) 112.5144 -DE/DX = 0.0 ! ! A8 A(4,3,11) 109.7607 -DE/DX = 0.0 ! ! A9 A(4,3,21) 111.6878 -DE/DX = 0.0 ! ! A10 A(7,3,11) 107.8253 -DE/DX = 0.0 ! ! A11 A(7,3,21) 108.0433 -DE/DX = 0.0 ! ! A12 A(11,3,21) 106.7711 -DE/DX = 0.0 ! ! A13 A(1,5,6) 121.082 -DE/DX = 0.0 ! ! A14 A(1,5,7) 114.7461 -DE/DX = 0.0 ! ! A15 A(6,5,7) 124.1717 -DE/DX = 0.0 ! ! A16 A(3,7,5) 114.7463 -DE/DX = 0.0 ! ! A17 A(3,7,8) 121.0818 -DE/DX = 0.0 ! ! A18 A(5,7,8) 124.1717 -DE/DX = 0.0 ! ! A19 A(1,9,10) 110.0246 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.8401 -DE/DX = 0.0 ! ! A21 A(1,9,13) 110.3001 -DE/DX = 0.0 ! ! A22 A(10,9,11) 112.9849 -DE/DX = 0.0 ! ! A23 A(10,9,13) 108.9376 -DE/DX = 0.0 ! ! A24 A(11,9,13) 104.6222 -DE/DX = 0.0 ! ! A25 A(3,11,9) 109.8435 -DE/DX = 0.0 ! ! A26 A(3,11,12) 110.0235 -DE/DX = 0.0 ! ! A27 A(3,11,15) 110.2785 -DE/DX = 0.0 ! ! A28 A(9,11,12) 112.9884 -DE/DX = 0.0 ! ! A29 A(9,11,15) 104.629 -DE/DX = 0.0 ! ! A30 A(12,11,15) 108.9459 -DE/DX = 0.0 ! ! A31 A(9,13,14) 128.7801 -DE/DX = 0.0 ! ! A32 A(9,13,17) 108.9593 -DE/DX = 0.0 ! ! A33 A(14,13,17) 122.2556 -DE/DX = 0.0 ! ! A34 A(11,15,16) 128.7802 -DE/DX = 0.0 ! ! A35 A(11,15,17) 108.9558 -DE/DX = 0.0 ! ! A36 A(16,15,17) 122.2586 -DE/DX = 0.0 ! ! A37 A(13,17,15) 112.7715 -DE/DX = 0.0 ! ! A38 A(1,18,19) 108.9715 -DE/DX = 0.0 ! ! A39 A(1,18,20) 109.5471 -DE/DX = 0.0 ! ! A40 A(1,18,21) 109.3048 -DE/DX = 0.0 ! ! A41 A(19,18,20) 107.8383 -DE/DX = 0.0 ! ! A42 A(19,18,21) 110.4457 -DE/DX = 0.0 ! ! A43 A(20,18,21) 110.7003 -DE/DX = 0.0 ! ! A44 A(3,21,18) 109.3011 -DE/DX = 0.0 ! ! A45 A(3,21,22) 109.5692 -DE/DX = 0.0 ! ! A46 A(3,21,23) 108.9458 -DE/DX = 0.0 ! ! A47 A(18,21,22) 110.7091 -DE/DX = 0.0 ! ! A48 A(18,21,23) 110.4394 -DE/DX = 0.0 ! ! A49 A(22,21,23) 107.8431 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 1.727 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -178.4488 -DE/DX = 0.0 ! ! D3 D(9,1,5,6) 122.9008 -DE/DX = 0.0 ! ! D4 D(9,1,5,7) -57.2749 -DE/DX = 0.0 ! ! D5 D(18,1,5,6) -122.0529 -DE/DX = 0.0 ! ! D6 D(18,1,5,7) 57.7713 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -57.8155 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 177.201 -DE/DX = 0.0 ! ! D9 D(2,1,9,13) 62.3907 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) 179.3099 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) 54.3264 -DE/DX = 0.0 ! ! D12 D(5,1,9,13) -60.4839 -DE/DX = 0.0 ! ! D13 D(18,1,9,10) 63.4023 -DE/DX = 0.0 ! ! D14 D(18,1,9,11) -61.5812 -DE/DX = 0.0 ! ! D15 D(18,1,9,13) -176.3915 -DE/DX = 0.0 ! ! D16 D(2,1,18,19) -57.9578 -DE/DX = 0.0 ! ! D17 D(2,1,18,20) 59.8037 -DE/DX = 0.0 ! ! D18 D(2,1,18,21) -178.7423 -DE/DX = 0.0 ! ! D19 D(5,1,18,19) 66.3179 -DE/DX = 0.0 ! ! D20 D(5,1,18,20) -175.9206 -DE/DX = 0.0 ! ! D21 D(5,1,18,21) -54.4667 -DE/DX = 0.0 ! ! D22 D(9,1,18,19) -177.9428 -DE/DX = 0.0 ! ! D23 D(9,1,18,20) -60.1813 -DE/DX = 0.0 ! ! D24 D(9,1,18,21) 61.2727 -DE/DX = 0.0 ! ! D25 D(4,3,7,5) 178.4368 -DE/DX = 0.0 ! ! D26 D(4,3,7,8) -1.7161 -DE/DX = 0.0 ! ! D27 D(11,3,7,5) 57.2569 -DE/DX = 0.0 ! ! D28 D(11,3,7,8) -122.8961 -DE/DX = 0.0 ! ! D29 D(21,3,7,5) -57.8003 -DE/DX = 0.0 ! ! D30 D(21,3,7,8) 122.0467 -DE/DX = 0.0 ! ! D31 D(4,3,11,9) -177.1703 -DE/DX = 0.0 ! ! D32 D(4,3,11,12) 57.8401 -DE/DX = 0.0 ! ! D33 D(4,3,11,15) -62.3619 -DE/DX = 0.0 ! ! D34 D(7,3,11,9) -54.2884 -DE/DX = 0.0 ! ! D35 D(7,3,11,12) -179.278 -DE/DX = 0.0 ! ! D36 D(7,3,11,15) 60.52 -DE/DX = 0.0 ! ! D37 D(21,3,11,9) 61.606 -DE/DX = 0.0 ! ! D38 D(21,3,11,12) -63.3836 -DE/DX = 0.0 ! ! D39 D(21,3,11,15) 176.4143 -DE/DX = 0.0 ! ! D40 D(4,3,21,18) 178.7976 -DE/DX = 0.0 ! ! D41 D(4,3,21,22) -59.7261 -DE/DX = 0.0 ! ! D42 D(4,3,21,23) 58.0389 -DE/DX = 0.0 ! ! D43 D(7,3,21,18) 54.5373 -DE/DX = 0.0 ! ! D44 D(7,3,21,22) 176.0136 -DE/DX = 0.0 ! ! D45 D(7,3,21,23) -66.2214 -DE/DX = 0.0 ! ! D46 D(11,3,21,18) -61.2112 -DE/DX = 0.0 ! ! D47 D(11,3,21,22) 60.2651 -DE/DX = 0.0 ! ! D48 D(11,3,21,23) 178.0301 -DE/DX = 0.0 ! ! D49 D(1,5,7,3) 0.0063 -DE/DX = 0.0 ! ! D50 D(1,5,7,8) -179.8353 -DE/DX = 0.0 ! ! D51 D(6,5,7,3) 179.8244 -DE/DX = 0.0 ! ! D52 D(6,5,7,8) -0.0173 -DE/DX = 0.0 ! ! D53 D(1,9,11,3) -0.0227 -DE/DX = 0.0 ! ! D54 D(1,9,11,12) 123.243 -DE/DX = 0.0 ! ! D55 D(1,9,11,15) -118.3823 -DE/DX = 0.0 ! ! D56 D(10,9,11,3) -123.2847 -DE/DX = 0.0 ! ! D57 D(10,9,11,12) -0.019 -DE/DX = 0.0 ! ! D58 D(10,9,11,15) 118.3557 -DE/DX = 0.0 ! ! D59 D(13,9,11,3) 118.3568 -DE/DX = 0.0 ! ! D60 D(13,9,11,12) -118.3776 -DE/DX = 0.0 ! ! D61 D(13,9,11,15) -0.0029 -DE/DX = 0.0 ! ! D62 D(1,9,13,14) -59.6556 -DE/DX = 0.0 ! ! D63 D(1,9,13,17) 119.5366 -DE/DX = 0.0 ! ! D64 D(10,9,13,14) 61.2025 -DE/DX = 0.0 ! ! D65 D(10,9,13,17) -119.6053 -DE/DX = 0.0 ! ! D66 D(11,9,13,14) -177.7219 -DE/DX = 0.0 ! ! D67 D(11,9,13,17) 1.4703 -DE/DX = 0.0 ! ! D68 D(3,11,15,16) 59.6319 -DE/DX = 0.0 ! ! D69 D(3,11,15,17) -119.529 -DE/DX = 0.0 ! ! D70 D(9,11,15,16) 177.6955 -DE/DX = 0.0 ! ! D71 D(9,11,15,17) -1.4654 -DE/DX = 0.0 ! ! D72 D(12,11,15,16) -61.2168 -DE/DX = 0.0 ! ! D73 D(12,11,15,17) 119.6223 -DE/DX = 0.0 ! ! D74 D(9,13,17,15) -2.5672 -DE/DX = 0.0 ! ! D75 D(14,13,17,15) 176.6882 -DE/DX = 0.0 ! ! D76 D(11,15,17,13) 2.5651 -DE/DX = 0.0 ! ! D77 D(16,15,17,13) -176.6613 -DE/DX = 0.0 ! ! D78 D(1,18,21,3) -0.0464 -DE/DX = 0.0 ! ! D79 D(1,18,21,22) -120.8305 -DE/DX = 0.0 ! ! D80 D(1,18,21,23) 119.7976 -DE/DX = 0.0 ! ! D81 D(19,18,21,3) -119.9283 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) 119.2876 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -0.0844 -DE/DX = 0.0 ! ! D84 D(20,18,21,3) 120.7072 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) -0.0769 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) -119.4488 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.364647 1.599438 -0.236494 2 1 0 -0.450666 2.292375 -0.381301 3 6 0 2.281024 -0.077076 0.222924 4 1 0 3.063514 -0.781918 0.461237 5 6 0 0.016759 0.489158 0.732680 6 1 0 -0.956293 0.426660 1.175689 7 6 0 0.994080 -0.365930 0.966943 8 1 0 0.912171 -1.207896 1.623745 9 6 0 1.598040 2.351451 0.326627 10 1 0 1.885582 3.147792 -0.346732 11 6 0 2.734942 1.356946 0.598826 12 1 0 3.648220 1.605623 0.075072 13 6 0 1.276609 2.947010 1.684937 14 8 0 0.436069 3.738198 1.971400 15 6 0 2.981245 1.455964 2.092986 16 8 0 3.747096 0.841409 2.764062 17 8 0 2.131839 2.406457 2.625849 18 6 0 0.809199 0.949176 -1.573906 19 1 0 -0.037639 0.443308 -2.017511 20 1 0 1.132912 1.721217 -2.262614 21 6 0 1.965058 -0.062949 -1.296582 22 1 0 2.855832 0.211353 -1.850134 23 1 0 1.677009 -1.058918 -1.604633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079752 0.000000 3 C 2.587328 3.666267 0.000000 4 H 3.666274 4.744534 1.079761 0.000000 5 C 1.514281 2.170491 2.389010 3.312406 0.000000 6 H 2.261537 2.482089 3.411998 4.257928 1.070977 7 C 2.388957 3.312346 1.514339 2.170562 1.319550 8 H 3.411949 4.257867 2.261595 2.482168 2.115597 9 C 1.550448 2.168374 2.524870 3.461753 2.476584 10 H 2.173199 2.488169 3.298584 4.181262 3.424320 11 C 2.524849 3.461758 1.550408 2.168324 2.856483 12 H 3.298327 4.181001 2.173145 2.488243 3.855704 13 C 2.517842 2.771528 3.505914 4.312236 2.921482 14 O 3.074767 2.900329 4.584468 5.442013 3.502358 15 C 3.506231 4.312736 2.517470 2.770828 3.401960 16 O 4.584639 5.442409 3.074145 2.899220 4.262161 17 O 3.459372 3.965514 3.458936 3.964757 3.425447 18 C 1.552140 2.194026 2.539303 3.495773 2.481918 19 H 2.161131 2.503361 3.265968 4.154818 2.751110 20 H 2.170305 2.524536 3.275655 4.172801 3.425719 21 C 2.539416 3.495856 1.552074 2.193958 2.866810 22 H 3.276678 4.173853 2.170522 2.524312 3.848174 23 H 3.265112 4.153878 2.160744 2.503386 3.258221 6 7 8 9 10 6 H 0.000000 7 C 2.115592 0.000000 8 H 2.522635 1.070983 0.000000 9 C 3.309130 2.856384 3.849920 0.000000 10 H 4.218836 3.855743 4.878763 1.081782 0.000000 11 C 3.850119 2.476774 3.309285 1.534822 2.196047 12 H 4.878816 3.424458 4.219033 2.196083 2.379726 13 C 3.405489 3.401604 4.171308 1.517569 2.130456 14 O 3.679418 4.261945 4.981103 2.445101 2.797035 15 C 4.171944 2.921660 3.405497 2.415612 3.164646 16 O 4.981648 3.502343 3.679236 3.583262 4.296706 17 O 3.944505 3.425287 3.944027 2.361014 3.073509 18 C 3.309118 2.866984 3.858567 2.490115 2.738333 19 H 3.322758 3.259796 4.109423 3.436777 3.715442 20 H 4.226415 3.847790 4.871572 2.705127 2.504442 21 C 3.858255 2.481560 3.308744 2.932378 3.349237 22 H 4.871782 3.425682 4.226100 3.301568 3.438645 23 H 4.107482 2.749478 3.321084 3.920028 4.395706 11 12 13 14 15 11 C 0.000000 12 H 1.081774 0.000000 13 C 2.415508 3.164732 0.000000 14 O 3.583174 4.296726 1.189347 0.000000 15 C 1.517559 2.130547 2.301197 3.420716 0.000000 16 O 2.445094 2.797226 3.420728 4.470191 1.189349 17 O 2.360938 3.073632 1.381641 2.253325 1.381619 18 C 2.931813 3.348147 3.850958 4.526264 4.291937 19 H 3.920097 4.394932 4.658744 5.195393 5.199550 20 H 3.299550 3.435827 4.135986 4.741380 4.738982 21 C 2.490260 2.738357 4.292234 5.240824 3.850832 22 H 2.706364 2.505650 4.740728 5.735679 4.136784 23 H 3.436693 3.715758 5.198948 6.110669 4.658117 16 17 18 19 20 16 O 0.000000 17 O 2.253339 0.000000 18 C 5.240308 4.637994 0.000000 19 H 6.111149 5.488294 1.081583 0.000000 20 H 5.733716 5.036316 1.084046 1.750233 0.000000 21 C 4.525744 4.638022 1.561190 2.187883 2.192927 22 H 4.741532 5.037566 2.193033 2.907575 2.327720 23 H 5.194420 5.487502 2.187803 2.316715 2.908286 21 22 23 21 C 0.000000 22 H 1.084038 0.000000 23 H 1.081584 1.750281 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 1.039901 -1.293800 0.092239 2 1 0 1.008819 -2.372406 0.131088 3 6 0 1.039740 1.293527 0.092480 4 1 0 1.008444 2.372128 0.131549 5 6 0 0.901288 -0.660089 1.460538 6 1 0 0.814783 -1.261735 2.342316 7 6 0 0.901281 0.659461 1.460695 8 1 0 0.814503 1.260900 2.342594 9 6 0 -0.118506 -0.767536 -0.793778 10 1 0 -0.046535 -1.190034 -1.787038 11 6 0 -0.118362 0.767286 -0.793882 12 1 0 -0.045983 1.189692 -1.787144 13 6 0 -1.457789 -1.150469 -0.191532 14 8 0 -1.886873 -2.234889 0.041851 15 6 0 -1.457551 1.150728 -0.191779 16 8 0 -1.886154 2.235302 0.041775 17 8 0 -2.168322 0.000246 0.091182 18 6 0 2.359069 -0.780515 -0.544528 19 1 0 3.195820 -1.158731 0.026980 20 1 0 2.446987 -1.163199 -1.554963 21 6 0 2.359267 0.780675 -0.543732 22 1 0 2.448631 1.164520 -1.553591 23 1 0 3.195306 1.157983 0.029418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2930040 0.9166388 0.6755788 ********************************************************************** 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 -- -20.53439 -20.47665 -20.47618 -11.35541 -11.35444 Alpha occ. eigenvalues -- -11.22287 -11.22245 -11.21092 -11.20975 -11.19124 Alpha occ. eigenvalues -- -11.19105 -11.19059 -11.19049 -1.51396 -1.44596 Alpha occ. eigenvalues -- -1.39477 -1.21179 -1.08593 -1.06772 -1.04144 Alpha occ. eigenvalues -- -0.94043 -0.87392 -0.86197 -0.83573 -0.78852 Alpha occ. eigenvalues -- -0.74391 -0.71289 -0.69444 -0.68501 -0.66061 Alpha occ. eigenvalues -- -0.64513 -0.62101 -0.61786 -0.60907 -0.58567 Alpha occ. eigenvalues -- -0.58447 -0.56729 -0.55532 -0.53433 -0.52828 Alpha occ. eigenvalues -- -0.48637 -0.47963 -0.46488 -0.45224 -0.44980 Alpha occ. eigenvalues -- -0.42718 -0.38031 Alpha virt. eigenvalues -- 0.14422 0.16295 0.16639 0.23061 0.26114 Alpha virt. eigenvalues -- 0.28240 0.30150 0.30162 0.32385 0.33131 Alpha virt. eigenvalues -- 0.33720 0.34266 0.36003 0.36623 0.37507 Alpha virt. eigenvalues -- 0.38157 0.39943 0.39973 0.41315 0.45957 Alpha virt. eigenvalues -- 0.47805 0.48260 0.53527 0.58576 0.59740 Alpha virt. eigenvalues -- 0.62568 0.67111 0.68084 0.85514 0.86719 Alpha virt. eigenvalues -- 0.90728 0.93099 0.95444 0.96586 0.98803 Alpha virt. eigenvalues -- 0.98975 0.99156 1.01796 1.02653 1.03949 Alpha virt. eigenvalues -- 1.04771 1.07888 1.08222 1.09609 1.11170 Alpha virt. eigenvalues -- 1.14953 1.15268 1.19380 1.20310 1.22397 Alpha virt. eigenvalues -- 1.26046 1.28378 1.29797 1.30783 1.31121 Alpha virt. eigenvalues -- 1.31841 1.33700 1.35785 1.36407 1.37975 Alpha virt. eigenvalues -- 1.39499 1.41785 1.46180 1.48681 1.54641 Alpha virt. eigenvalues -- 1.59695 1.66482 1.69450 1.77114 1.78853 Alpha virt. eigenvalues -- 1.82655 1.89579 1.90452 1.90627 1.96440 Alpha virt. eigenvalues -- 1.96617 2.03462 2.03678 2.11687 2.17314 Alpha virt. eigenvalues -- 2.20670 2.25670 2.47844 2.58887 2.76486 Alpha virt. eigenvalues -- 2.90485 3.37054 3.54514 3.68836 3.89465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.690960 0.410222 -0.079038 -0.000365 0.276749 -0.026089 2 H 0.410222 0.425220 -0.000365 0.000005 -0.031946 -0.001773 3 C -0.079038 -0.000365 5.691111 0.410212 -0.103234 0.002689 4 H -0.000365 0.000005 0.410212 0.425205 0.002934 -0.000033 5 C 0.276749 -0.031946 -0.103234 0.002934 5.403839 0.403791 6 H -0.026089 -0.001773 0.002689 -0.000033 0.403791 0.398645 7 C -0.103230 0.002935 0.276838 -0.031932 0.469361 -0.032839 8 H 0.002690 -0.000033 -0.026085 -0.001772 -0.032843 -0.001269 9 C 0.191409 -0.041759 -0.047716 0.003217 -0.117176 0.001274 10 H -0.025771 -0.001304 0.001926 -0.000033 0.003835 -0.000013 11 C -0.047718 0.003217 0.191306 -0.041782 0.008832 -0.000091 12 H 0.001925 -0.000033 -0.025775 -0.001302 -0.000171 0.000002 13 C -0.061426 0.000254 0.005967 -0.000095 -0.005548 0.000045 14 O 0.002453 0.002725 -0.000018 0.000000 -0.000710 -0.000035 15 C 0.005965 -0.000095 -0.061508 0.000254 0.003026 0.000019 16 O -0.000018 0.000000 0.002455 0.002735 0.000008 0.000000 17 O 0.001320 0.000045 0.001318 0.000046 -0.000018 0.000001 18 C 0.254163 -0.026216 -0.061081 0.002472 -0.112362 0.000801 19 H -0.042972 -0.001698 0.002906 -0.000037 -0.000957 0.000094 20 H -0.045602 -0.001656 0.003214 -0.000043 0.004870 -0.000010 21 C -0.061063 0.002470 0.254159 -0.026216 0.009259 0.000006 22 H 0.003217 -0.000042 -0.045557 -0.001659 -0.000335 0.000001 23 H 0.002902 -0.000037 -0.043036 -0.001698 0.000933 -0.000005 7 8 9 10 11 12 1 C -0.103230 0.002690 0.191409 -0.025771 -0.047718 0.001925 2 H 0.002935 -0.000033 -0.041759 -0.001304 0.003217 -0.000033 3 C 0.276838 -0.026085 -0.047716 0.001926 0.191306 -0.025775 4 H -0.031932 -0.001772 0.003217 -0.000033 -0.041782 -0.001302 5 C 0.469361 -0.032843 -0.117176 0.003835 0.008832 -0.000171 6 H -0.032839 -0.001269 0.001274 -0.000013 -0.000091 0.000002 7 C 5.403812 0.403790 0.008825 -0.000171 -0.117115 0.003833 8 H 0.403790 0.398646 -0.000091 0.000002 0.001274 -0.000013 9 C 0.008825 -0.000091 6.229752 0.390193 0.036893 -0.031853 10 H -0.000171 0.000002 0.390193 0.403322 -0.031866 -0.000903 11 C -0.117115 0.001274 0.036893 -0.031866 6.229924 0.390200 12 H 0.003833 -0.000013 -0.031853 -0.000903 0.390200 0.403299 13 C 0.003025 0.000019 0.094346 -0.030557 -0.056196 0.002620 14 O 0.000008 0.000000 -0.085485 -0.000214 0.002407 -0.000006 15 C -0.005539 0.000045 -0.056163 0.002619 0.094332 -0.030544 16 O -0.000710 -0.000035 0.002407 -0.000006 -0.085493 -0.000212 17 O -0.000015 0.000001 -0.100409 0.001237 -0.100399 0.001237 18 C 0.009264 0.000006 -0.106385 -0.002192 0.001104 0.000356 19 H 0.000927 -0.000005 0.004117 0.000031 -0.000128 0.000000 20 H -0.000335 0.000001 -0.001040 0.001784 0.000707 -0.000179 21 C -0.112511 0.000801 0.001143 0.000354 -0.106323 -0.002198 22 H 0.004869 -0.000010 0.000703 -0.000179 -0.001028 0.001781 23 H -0.000966 0.000095 -0.000128 0.000000 0.004123 0.000031 13 14 15 16 17 18 1 C -0.061426 0.002453 0.005965 -0.000018 0.001320 0.254163 2 H 0.000254 0.002725 -0.000095 0.000000 0.000045 -0.026216 3 C 0.005967 -0.000018 -0.061508 0.002455 0.001318 -0.061081 4 H -0.000095 0.000000 0.000254 0.002735 0.000046 0.002472 5 C -0.005548 -0.000710 0.003026 0.000008 -0.000018 -0.112362 6 H 0.000045 -0.000035 0.000019 0.000000 0.000001 0.000801 7 C 0.003025 0.000008 -0.005539 -0.000710 -0.000015 0.009264 8 H 0.000019 0.000000 0.000045 -0.000035 0.000001 0.000006 9 C 0.094346 -0.085485 -0.056163 0.002407 -0.100409 -0.106385 10 H -0.030557 -0.000214 0.002619 -0.000006 0.001237 -0.002192 11 C -0.056196 0.002407 0.094332 -0.085493 -0.100399 0.001104 12 H 0.002620 -0.000006 -0.030544 -0.000212 0.001237 0.000356 13 C 4.419946 0.575382 -0.080783 -0.001249 0.185872 0.003856 14 O 0.575382 8.120741 -0.001249 -0.000002 -0.046875 0.000002 15 C -0.080783 -0.001249 4.419965 0.575367 0.185850 -0.000413 16 O -0.001249 -0.000002 0.575367 8.120769 -0.046872 0.000000 17 O 0.185872 -0.046875 0.185850 -0.046872 8.627313 -0.000036 18 C 0.003856 0.000002 -0.000413 0.000000 -0.000036 5.460054 19 H -0.000060 0.000000 0.000004 0.000000 0.000000 0.396342 20 H -0.000014 0.000000 0.000003 0.000000 0.000000 0.389893 21 C -0.000413 0.000000 0.003859 0.000002 -0.000036 0.236831 22 H 0.000003 0.000000 -0.000014 0.000000 0.000000 -0.042027 23 H 0.000004 0.000000 -0.000060 0.000000 0.000000 -0.038571 19 20 21 22 23 1 C -0.042972 -0.045602 -0.061063 0.003217 0.002902 2 H -0.001698 -0.001656 0.002470 -0.000042 -0.000037 3 C 0.002906 0.003214 0.254159 -0.045557 -0.043036 4 H -0.000037 -0.000043 -0.026216 -0.001659 -0.001698 5 C -0.000957 0.004870 0.009259 -0.000335 0.000933 6 H 0.000094 -0.000010 0.000006 0.000001 -0.000005 7 C 0.000927 -0.000335 -0.112511 0.004869 -0.000966 8 H -0.000005 0.000001 0.000801 -0.000010 0.000095 9 C 0.004117 -0.001040 0.001143 0.000703 -0.000128 10 H 0.000031 0.001784 0.000354 -0.000179 0.000000 11 C -0.000128 0.000707 -0.106323 -0.001028 0.004123 12 H 0.000000 -0.000179 -0.002198 0.001781 0.000031 13 C -0.000060 -0.000014 -0.000413 0.000003 0.000004 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000004 0.000003 0.003859 -0.000014 -0.000060 16 O 0.000000 0.000000 0.000002 0.000000 0.000000 17 O 0.000000 0.000000 -0.000036 0.000000 0.000000 18 C 0.396342 0.389893 0.236831 -0.042027 -0.038571 19 H 0.470084 -0.022320 -0.038545 0.001837 -0.003990 20 H -0.022320 0.496956 -0.042055 -0.002758 0.001843 21 C -0.038545 -0.042055 5.460076 0.389910 0.396331 22 H 0.001837 -0.002758 0.389910 0.496835 -0.022309 23 H -0.003990 0.001843 0.396331 -0.022309 0.470162 Mulliken charges: 1 1 C -0.350681 2 H 0.259862 3 C -0.350688 4 H 0.259887 5 C -0.182138 6 H 0.254786 7 C -0.182125 8 H 0.254786 9 C -0.376073 10 H 0.287905 11 C -0.376180 12 H 0.287906 13 C 0.945002 14 O -0.569125 15 C 0.945061 16 O -0.569145 17 O -0.709582 18 C -0.365862 19 H 0.234370 20 H 0.216740 21 C -0.365842 22 H 0.216760 23 H 0.234376 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090819 3 C -0.090801 5 C 0.072649 7 C 0.072660 9 C -0.088168 11 C -0.088275 13 C 0.945002 14 O -0.569125 15 C 0.945061 16 O -0.569145 17 O -0.709582 18 C 0.085248 21 C 0.085295 Electronic spatial extent (au): = 1835.2053 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7475 Y= -0.0008 Z= -1.8747 Tot= 6.0455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.5708 YY= -85.9716 ZZ= -69.7784 XY= -0.0014 XZ= 2.8703 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4639 YY= -4.8647 ZZ= 11.3286 XY= -0.0014 XZ= 2.8703 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.9969 YYY= -0.0122 ZZZ= 0.7992 XYY= 29.2558 XXY= 0.0059 XXZ= -7.9146 XZZ= -8.4316 YZZ= 0.0025 YYZ= -0.5358 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1268.3935 YYYY= -856.7365 ZZZZ= -320.4645 XXXY= -0.0385 XXXZ= 10.1755 YYYX= 0.0009 YYYZ= -0.0055 ZZZX= -1.3013 ZZZY= -0.0023 XXYY= -390.1396 XXZZ= -259.9081 YYZZ= -170.5227 XXYZ= -0.0034 YYXZ= 8.1198 ZZXY= 0.0076 N-N= 8.362385798539D+02 E-N=-3.089799257145D+03 KE= 6.046280441128D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RHF|3-21G|C10H10O3|CYK13|16-Oct-20 15|0||# opt freq hf/3-21g geom=connectivity integral=grid=ultrafine||4 -1-4 endo||0,1|C,0.3646467352,1.5994376595,-0.2364943315|H,-0.45066567 46,2.2923746674,-0.3813012445|C,2.2810238767,-0.0770764127,0.222924224 7|H,3.0635137784,-0.7819177667,0.4612368686|C,0.0167585474,0.489157848 ,0.732679724|H,-0.9562932599,0.4266598921,1.1756885547|C,0.9940801273, -0.365929756,0.9669425998|H,0.9121708646,-1.2078961306,1.6237448171|C, 1.5980397075,2.351451332,0.3266271017|H,1.8855816564,3.1477918126,-0.3 467321504|C,2.7349418511,1.3569464423,0.5988260789|H,3.6482196981,1.60 56226626,0.0750716221|C,1.2766086175,2.9470104624,1.6849374923|O,0.436 0689478,3.7381983852,1.9713997874|C,2.9812454926,1.4559644845,2.092986 0885|O,3.7470962625,0.8414085104,2.7640624339|O,2.131838643,2.40645663 41,2.6258492668|C,0.8091991902,0.9491758904,-1.5739063704|H,-0.0376390 976,0.443308155,-2.0175105185|H,1.1329124847,1.7212165213,-2.262614217 9|C,1.9650582262,-0.0629485507,-1.2965823304|H,2.8558322545,0.21135269 76,-1.8501339667|H,1.6770089805,-1.0589183208,-1.6046331201||Version=E M64W-G09RevD.01|State=1-A|HF=-605.7213207|RMSD=3.918e-009|RMSF=3.255e- 005|Dipole=-0.1103818,-0.7436959,-2.2565279|Quadrupole=1.6480329,1.122 2134,-2.7702463,5.0544948,-3.5174367,-3.7902581|PG=C01 [X(C10H10O3)]|| @ K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 14:19:15 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-4 endo.chk" ---------- 4-1-4 endo ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3646467352,1.5994376595,-0.2364943315 H,0,-0.4506656746,2.2923746674,-0.3813012445 C,0,2.2810238767,-0.0770764127,0.2229242247 H,0,3.0635137784,-0.7819177667,0.4612368686 C,0,0.0167585474,0.489157848,0.732679724 H,0,-0.9562932599,0.4266598921,1.1756885547 C,0,0.9940801273,-0.365929756,0.9669425998 H,0,0.9121708646,-1.2078961306,1.6237448171 C,0,1.5980397075,2.351451332,0.3266271017 H,0,1.8855816564,3.1477918126,-0.3467321504 C,0,2.7349418511,1.3569464423,0.5988260789 H,0,3.6482196981,1.6056226626,0.0750716221 C,0,1.2766086175,2.9470104624,1.6849374923 O,0,0.4360689478,3.7381983852,1.9713997874 C,0,2.9812454926,1.4559644845,2.0929860885 O,0,3.7470962625,0.8414085104,2.7640624339 O,0,2.131838643,2.4064566341,2.6258492668 C,0,0.8091991902,0.9491758904,-1.5739063704 H,0,-0.0376390976,0.443308155,-2.0175105185 H,0,1.1329124847,1.7212165213,-2.2626142179 C,0,1.9650582262,-0.0629485507,-1.2965823304 H,0,2.8558322545,0.2113526976,-1.8501339667 H,0,1.6770089805,-1.0589183208,-1.6046331201 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0798 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5143 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5504 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.5521 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0798 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.5143 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.5504 calculate D2E/DX2 analytically ! ! R8 R(3,21) 1.5521 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.071 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.3195 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.071 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0818 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.5348 calculate D2E/DX2 analytically ! ! R14 R(9,13) 1.5176 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0818 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.5176 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1893 calculate D2E/DX2 analytically ! ! R18 R(13,17) 1.3816 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.1893 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3816 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0816 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.084 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5612 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.084 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0816 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 112.5134 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.7624 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 111.6891 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 107.8141 calculate D2E/DX2 analytically ! ! A5 A(5,1,18) 108.0657 calculate D2E/DX2 analytically ! ! A6 A(9,1,18) 106.7568 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 112.5144 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 109.7607 calculate D2E/DX2 analytically ! ! A9 A(4,3,21) 111.6878 calculate D2E/DX2 analytically ! ! A10 A(7,3,11) 107.8253 calculate D2E/DX2 analytically ! ! A11 A(7,3,21) 108.0433 calculate D2E/DX2 analytically ! ! A12 A(11,3,21) 106.7711 calculate D2E/DX2 analytically ! ! A13 A(1,5,6) 121.082 calculate D2E/DX2 analytically ! ! A14 A(1,5,7) 114.7461 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 124.1717 calculate D2E/DX2 analytically ! ! A16 A(3,7,5) 114.7463 calculate D2E/DX2 analytically ! ! A17 A(3,7,8) 121.0818 calculate D2E/DX2 analytically ! ! A18 A(5,7,8) 124.1717 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 110.0246 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 109.8401 calculate D2E/DX2 analytically ! ! A21 A(1,9,13) 110.3001 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 112.9849 calculate D2E/DX2 analytically ! ! A23 A(10,9,13) 108.9376 calculate D2E/DX2 analytically ! ! A24 A(11,9,13) 104.6222 calculate D2E/DX2 analytically ! ! A25 A(3,11,9) 109.8435 calculate D2E/DX2 analytically ! ! A26 A(3,11,12) 110.0235 calculate D2E/DX2 analytically ! ! A27 A(3,11,15) 110.2785 calculate D2E/DX2 analytically ! ! A28 A(9,11,12) 112.9884 calculate D2E/DX2 analytically ! ! A29 A(9,11,15) 104.629 calculate D2E/DX2 analytically ! ! A30 A(12,11,15) 108.9459 calculate D2E/DX2 analytically ! ! A31 A(9,13,14) 128.7801 calculate D2E/DX2 analytically ! ! A32 A(9,13,17) 108.9593 calculate D2E/DX2 analytically ! ! A33 A(14,13,17) 122.2556 calculate D2E/DX2 analytically ! ! A34 A(11,15,16) 128.7802 calculate D2E/DX2 analytically ! ! A35 A(11,15,17) 108.9558 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 122.2586 calculate D2E/DX2 analytically ! ! A37 A(13,17,15) 112.7715 calculate D2E/DX2 analytically ! ! A38 A(1,18,19) 108.9715 calculate D2E/DX2 analytically ! ! A39 A(1,18,20) 109.5471 calculate D2E/DX2 analytically ! ! A40 A(1,18,21) 109.3048 calculate D2E/DX2 analytically ! ! A41 A(19,18,20) 107.8383 calculate D2E/DX2 analytically ! ! A42 A(19,18,21) 110.4457 calculate D2E/DX2 analytically ! ! A43 A(20,18,21) 110.7003 calculate D2E/DX2 analytically ! ! A44 A(3,21,18) 109.3011 calculate D2E/DX2 analytically ! ! A45 A(3,21,22) 109.5692 calculate D2E/DX2 analytically ! ! A46 A(3,21,23) 108.9458 calculate D2E/DX2 analytically ! ! A47 A(18,21,22) 110.7091 calculate D2E/DX2 analytically ! ! A48 A(18,21,23) 110.4394 calculate D2E/DX2 analytically ! ! A49 A(22,21,23) 107.8431 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 1.727 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -178.4488 calculate D2E/DX2 analytically ! ! D3 D(9,1,5,6) 122.9008 calculate D2E/DX2 analytically ! ! D4 D(9,1,5,7) -57.2749 calculate D2E/DX2 analytically ! ! D5 D(18,1,5,6) -122.0529 calculate D2E/DX2 analytically ! ! D6 D(18,1,5,7) 57.7713 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -57.8155 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 177.201 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,13) 62.3907 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) 179.3099 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,11) 54.3264 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,13) -60.4839 calculate D2E/DX2 analytically ! ! D13 D(18,1,9,10) 63.4023 calculate D2E/DX2 analytically ! ! D14 D(18,1,9,11) -61.5812 calculate D2E/DX2 analytically ! ! D15 D(18,1,9,13) -176.3915 calculate D2E/DX2 analytically ! ! D16 D(2,1,18,19) -57.9578 calculate D2E/DX2 analytically ! ! D17 D(2,1,18,20) 59.8037 calculate D2E/DX2 analytically ! ! D18 D(2,1,18,21) -178.7423 calculate D2E/DX2 analytically ! ! D19 D(5,1,18,19) 66.3179 calculate D2E/DX2 analytically ! ! D20 D(5,1,18,20) -175.9206 calculate D2E/DX2 analytically ! ! D21 D(5,1,18,21) -54.4667 calculate D2E/DX2 analytically ! ! D22 D(9,1,18,19) -177.9428 calculate D2E/DX2 analytically ! ! D23 D(9,1,18,20) -60.1813 calculate D2E/DX2 analytically ! ! D24 D(9,1,18,21) 61.2727 calculate D2E/DX2 analytically ! ! D25 D(4,3,7,5) 178.4368 calculate D2E/DX2 analytically ! ! D26 D(4,3,7,8) -1.7161 calculate D2E/DX2 analytically ! ! D27 D(11,3,7,5) 57.2569 calculate D2E/DX2 analytically ! ! D28 D(11,3,7,8) -122.8961 calculate D2E/DX2 analytically ! ! D29 D(21,3,7,5) -57.8003 calculate D2E/DX2 analytically ! ! D30 D(21,3,7,8) 122.0467 calculate D2E/DX2 analytically ! ! D31 D(4,3,11,9) -177.1703 calculate D2E/DX2 analytically ! ! D32 D(4,3,11,12) 57.8401 calculate D2E/DX2 analytically ! ! D33 D(4,3,11,15) -62.3619 calculate D2E/DX2 analytically ! ! D34 D(7,3,11,9) -54.2884 calculate D2E/DX2 analytically ! ! D35 D(7,3,11,12) -179.278 calculate D2E/DX2 analytically ! ! D36 D(7,3,11,15) 60.52 calculate D2E/DX2 analytically ! ! D37 D(21,3,11,9) 61.606 calculate D2E/DX2 analytically ! ! D38 D(21,3,11,12) -63.3836 calculate D2E/DX2 analytically ! ! D39 D(21,3,11,15) 176.4143 calculate D2E/DX2 analytically ! ! D40 D(4,3,21,18) 178.7976 calculate D2E/DX2 analytically ! ! D41 D(4,3,21,22) -59.7261 calculate D2E/DX2 analytically ! ! D42 D(4,3,21,23) 58.0389 calculate D2E/DX2 analytically ! ! D43 D(7,3,21,18) 54.5373 calculate D2E/DX2 analytically ! ! D44 D(7,3,21,22) 176.0136 calculate D2E/DX2 analytically ! ! D45 D(7,3,21,23) -66.2214 calculate D2E/DX2 analytically ! ! D46 D(11,3,21,18) -61.2112 calculate D2E/DX2 analytically ! ! D47 D(11,3,21,22) 60.2651 calculate D2E/DX2 analytically ! ! D48 D(11,3,21,23) 178.0301 calculate D2E/DX2 analytically ! ! D49 D(1,5,7,3) 0.0063 calculate D2E/DX2 analytically ! ! D50 D(1,5,7,8) -179.8353 calculate D2E/DX2 analytically ! ! D51 D(6,5,7,3) 179.8244 calculate D2E/DX2 analytically ! ! D52 D(6,5,7,8) -0.0173 calculate D2E/DX2 analytically ! ! D53 D(1,9,11,3) -0.0227 calculate D2E/DX2 analytically ! ! D54 D(1,9,11,12) 123.243 calculate D2E/DX2 analytically ! ! D55 D(1,9,11,15) -118.3823 calculate D2E/DX2 analytically ! ! D56 D(10,9,11,3) -123.2847 calculate D2E/DX2 analytically ! ! D57 D(10,9,11,12) -0.019 calculate D2E/DX2 analytically ! ! D58 D(10,9,11,15) 118.3557 calculate D2E/DX2 analytically ! ! D59 D(13,9,11,3) 118.3568 calculate D2E/DX2 analytically ! ! D60 D(13,9,11,12) -118.3776 calculate D2E/DX2 analytically ! ! D61 D(13,9,11,15) -0.0029 calculate D2E/DX2 analytically ! ! D62 D(1,9,13,14) -59.6556 calculate D2E/DX2 analytically ! ! D63 D(1,9,13,17) 119.5366 calculate D2E/DX2 analytically ! ! D64 D(10,9,13,14) 61.2025 calculate D2E/DX2 analytically ! ! D65 D(10,9,13,17) -119.6053 calculate D2E/DX2 analytically ! ! D66 D(11,9,13,14) -177.7219 calculate D2E/DX2 analytically ! ! D67 D(11,9,13,17) 1.4703 calculate D2E/DX2 analytically ! ! D68 D(3,11,15,16) 59.6319 calculate D2E/DX2 analytically ! ! D69 D(3,11,15,17) -119.529 calculate D2E/DX2 analytically ! ! D70 D(9,11,15,16) 177.6955 calculate D2E/DX2 analytically ! ! D71 D(9,11,15,17) -1.4654 calculate D2E/DX2 analytically ! ! D72 D(12,11,15,16) -61.2168 calculate D2E/DX2 analytically ! ! D73 D(12,11,15,17) 119.6223 calculate D2E/DX2 analytically ! ! D74 D(9,13,17,15) -2.5672 calculate D2E/DX2 analytically ! ! D75 D(14,13,17,15) 176.6882 calculate D2E/DX2 analytically ! ! D76 D(11,15,17,13) 2.5651 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,13) -176.6613 calculate D2E/DX2 analytically ! ! D78 D(1,18,21,3) -0.0464 calculate D2E/DX2 analytically ! ! D79 D(1,18,21,22) -120.8305 calculate D2E/DX2 analytically ! ! D80 D(1,18,21,23) 119.7976 calculate D2E/DX2 analytically ! ! D81 D(19,18,21,3) -119.9283 calculate D2E/DX2 analytically ! ! D82 D(19,18,21,22) 119.2876 calculate D2E/DX2 analytically ! ! D83 D(19,18,21,23) -0.0844 calculate D2E/DX2 analytically ! ! D84 D(20,18,21,3) 120.7072 calculate D2E/DX2 analytically ! ! D85 D(20,18,21,22) -0.0769 calculate D2E/DX2 analytically ! ! D86 D(20,18,21,23) -119.4488 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.364647 1.599438 -0.236494 2 1 0 -0.450666 2.292375 -0.381301 3 6 0 2.281024 -0.077076 0.222924 4 1 0 3.063514 -0.781918 0.461237 5 6 0 0.016759 0.489158 0.732680 6 1 0 -0.956293 0.426660 1.175689 7 6 0 0.994080 -0.365930 0.966943 8 1 0 0.912171 -1.207896 1.623745 9 6 0 1.598040 2.351451 0.326627 10 1 0 1.885582 3.147792 -0.346732 11 6 0 2.734942 1.356946 0.598826 12 1 0 3.648220 1.605623 0.075072 13 6 0 1.276609 2.947010 1.684937 14 8 0 0.436069 3.738198 1.971400 15 6 0 2.981245 1.455964 2.092986 16 8 0 3.747096 0.841409 2.764062 17 8 0 2.131839 2.406457 2.625849 18 6 0 0.809199 0.949176 -1.573906 19 1 0 -0.037639 0.443308 -2.017511 20 1 0 1.132912 1.721217 -2.262614 21 6 0 1.965058 -0.062949 -1.296582 22 1 0 2.855832 0.211353 -1.850134 23 1 0 1.677009 -1.058918 -1.604633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079752 0.000000 3 C 2.587328 3.666267 0.000000 4 H 3.666274 4.744534 1.079761 0.000000 5 C 1.514281 2.170491 2.389010 3.312406 0.000000 6 H 2.261537 2.482089 3.411998 4.257928 1.070977 7 C 2.388957 3.312346 1.514339 2.170562 1.319550 8 H 3.411949 4.257867 2.261595 2.482168 2.115597 9 C 1.550448 2.168374 2.524870 3.461753 2.476584 10 H 2.173199 2.488169 3.298584 4.181262 3.424320 11 C 2.524849 3.461758 1.550408 2.168324 2.856483 12 H 3.298327 4.181001 2.173145 2.488243 3.855704 13 C 2.517842 2.771528 3.505914 4.312236 2.921482 14 O 3.074767 2.900329 4.584468 5.442013 3.502358 15 C 3.506231 4.312736 2.517470 2.770828 3.401960 16 O 4.584639 5.442409 3.074145 2.899220 4.262161 17 O 3.459372 3.965514 3.458936 3.964757 3.425447 18 C 1.552140 2.194026 2.539303 3.495773 2.481918 19 H 2.161131 2.503361 3.265968 4.154818 2.751110 20 H 2.170305 2.524536 3.275655 4.172801 3.425719 21 C 2.539416 3.495856 1.552074 2.193958 2.866810 22 H 3.276678 4.173853 2.170522 2.524312 3.848174 23 H 3.265112 4.153878 2.160744 2.503386 3.258221 6 7 8 9 10 6 H 0.000000 7 C 2.115592 0.000000 8 H 2.522635 1.070983 0.000000 9 C 3.309130 2.856384 3.849920 0.000000 10 H 4.218836 3.855743 4.878763 1.081782 0.000000 11 C 3.850119 2.476774 3.309285 1.534822 2.196047 12 H 4.878816 3.424458 4.219033 2.196083 2.379726 13 C 3.405489 3.401604 4.171308 1.517569 2.130456 14 O 3.679418 4.261945 4.981103 2.445101 2.797035 15 C 4.171944 2.921660 3.405497 2.415612 3.164646 16 O 4.981648 3.502343 3.679236 3.583262 4.296706 17 O 3.944505 3.425287 3.944027 2.361014 3.073509 18 C 3.309118 2.866984 3.858567 2.490115 2.738333 19 H 3.322758 3.259796 4.109423 3.436777 3.715442 20 H 4.226415 3.847790 4.871572 2.705127 2.504442 21 C 3.858255 2.481560 3.308744 2.932378 3.349237 22 H 4.871782 3.425682 4.226100 3.301568 3.438645 23 H 4.107482 2.749478 3.321084 3.920028 4.395706 11 12 13 14 15 11 C 0.000000 12 H 1.081774 0.000000 13 C 2.415508 3.164732 0.000000 14 O 3.583174 4.296726 1.189347 0.000000 15 C 1.517559 2.130547 2.301197 3.420716 0.000000 16 O 2.445094 2.797226 3.420728 4.470191 1.189349 17 O 2.360938 3.073632 1.381641 2.253325 1.381619 18 C 2.931813 3.348147 3.850958 4.526264 4.291937 19 H 3.920097 4.394932 4.658744 5.195393 5.199550 20 H 3.299550 3.435827 4.135986 4.741380 4.738982 21 C 2.490260 2.738357 4.292234 5.240824 3.850832 22 H 2.706364 2.505650 4.740728 5.735679 4.136784 23 H 3.436693 3.715758 5.198948 6.110669 4.658117 16 17 18 19 20 16 O 0.000000 17 O 2.253339 0.000000 18 C 5.240308 4.637994 0.000000 19 H 6.111149 5.488294 1.081583 0.000000 20 H 5.733716 5.036316 1.084046 1.750233 0.000000 21 C 4.525744 4.638022 1.561190 2.187883 2.192927 22 H 4.741532 5.037566 2.193033 2.907575 2.327720 23 H 5.194420 5.487502 2.187803 2.316715 2.908286 21 22 23 21 C 0.000000 22 H 1.084038 0.000000 23 H 1.081584 1.750281 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 1.039901 -1.293800 0.092239 2 1 0 1.008819 -2.372406 0.131088 3 6 0 1.039740 1.293527 0.092480 4 1 0 1.008444 2.372128 0.131549 5 6 0 0.901288 -0.660089 1.460538 6 1 0 0.814783 -1.261735 2.342316 7 6 0 0.901281 0.659461 1.460695 8 1 0 0.814503 1.260900 2.342594 9 6 0 -0.118506 -0.767536 -0.793778 10 1 0 -0.046535 -1.190034 -1.787038 11 6 0 -0.118362 0.767286 -0.793882 12 1 0 -0.045983 1.189692 -1.787144 13 6 0 -1.457789 -1.150469 -0.191532 14 8 0 -1.886873 -2.234889 0.041851 15 6 0 -1.457551 1.150728 -0.191779 16 8 0 -1.886154 2.235302 0.041775 17 8 0 -2.168322 0.000246 0.091182 18 6 0 2.359069 -0.780515 -0.544528 19 1 0 3.195820 -1.158731 0.026980 20 1 0 2.446987 -1.163199 -1.554963 21 6 0 2.359267 0.780675 -0.543732 22 1 0 2.448631 1.164520 -1.553591 23 1 0 3.195306 1.157983 0.029418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2930040 0.9166388 0.6755788 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 836.2385798539 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= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-4 endo.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) = -605.721320702 A.U. after 1 cycles NFock= 1 Conv=0.82D-09 -V/T= 2.0018 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= 3.20D+01 1.80D+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= 2.55D+00 3.13D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.60D-01 1.51D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 2.72D-02 4.81D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 5.25D-03 1.74D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.11D-04 5.65D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 5.88D-05 2.07D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.87D-06 2.73D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 2.62D-07 1.32D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 2.05D-08 5.01D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 5.88D-10 4.14D-06. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 2.70D-11 1.18D-06. 1 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 2.82D-12 3.36D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 7.14D-14 6.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 38 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= 1.55D+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= 1.14D-01 4.89D-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= 1.32D-02 3.71D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.67D-04 1.69D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.20D-06 2.11D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.62D-08 1.74D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 9.99D-11 8.51D-07. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 5.48D-13 7.17D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.40D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 467 with 72 vectors. Isotropic polarizability for W= 0.000000 84.12 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 -- -20.53439 -20.47665 -20.47618 -11.35541 -11.35444 Alpha occ. eigenvalues -- -11.22287 -11.22245 -11.21092 -11.20975 -11.19124 Alpha occ. eigenvalues -- -11.19105 -11.19059 -11.19049 -1.51396 -1.44596 Alpha occ. eigenvalues -- -1.39477 -1.21179 -1.08593 -1.06772 -1.04144 Alpha occ. eigenvalues -- -0.94043 -0.87392 -0.86197 -0.83573 -0.78852 Alpha occ. eigenvalues -- -0.74391 -0.71289 -0.69444 -0.68501 -0.66061 Alpha occ. eigenvalues -- -0.64513 -0.62101 -0.61786 -0.60907 -0.58567 Alpha occ. eigenvalues -- -0.58447 -0.56729 -0.55532 -0.53433 -0.52828 Alpha occ. eigenvalues -- -0.48637 -0.47963 -0.46488 -0.45224 -0.44980 Alpha occ. eigenvalues -- -0.42718 -0.38031 Alpha virt. eigenvalues -- 0.14422 0.16295 0.16639 0.23061 0.26114 Alpha virt. eigenvalues -- 0.28240 0.30150 0.30162 0.32385 0.33131 Alpha virt. eigenvalues -- 0.33720 0.34266 0.36003 0.36623 0.37507 Alpha virt. eigenvalues -- 0.38157 0.39943 0.39973 0.41315 0.45957 Alpha virt. eigenvalues -- 0.47805 0.48260 0.53527 0.58576 0.59740 Alpha virt. eigenvalues -- 0.62568 0.67111 0.68084 0.85514 0.86719 Alpha virt. eigenvalues -- 0.90728 0.93099 0.95444 0.96586 0.98803 Alpha virt. eigenvalues -- 0.98975 0.99156 1.01796 1.02653 1.03949 Alpha virt. eigenvalues -- 1.04771 1.07888 1.08222 1.09609 1.11170 Alpha virt. eigenvalues -- 1.14953 1.15268 1.19380 1.20310 1.22397 Alpha virt. eigenvalues -- 1.26046 1.28378 1.29797 1.30783 1.31121 Alpha virt. eigenvalues -- 1.31841 1.33700 1.35785 1.36407 1.37975 Alpha virt. eigenvalues -- 1.39499 1.41785 1.46180 1.48681 1.54641 Alpha virt. eigenvalues -- 1.59695 1.66482 1.69450 1.77114 1.78853 Alpha virt. eigenvalues -- 1.82655 1.89579 1.90452 1.90627 1.96440 Alpha virt. eigenvalues -- 1.96617 2.03462 2.03678 2.11687 2.17314 Alpha virt. eigenvalues -- 2.20670 2.25670 2.47844 2.58887 2.76486 Alpha virt. eigenvalues -- 2.90485 3.37054 3.54514 3.68836 3.89465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.690960 0.410222 -0.079038 -0.000365 0.276749 -0.026089 2 H 0.410222 0.425220 -0.000365 0.000005 -0.031946 -0.001773 3 C -0.079038 -0.000365 5.691111 0.410212 -0.103234 0.002689 4 H -0.000365 0.000005 0.410212 0.425205 0.002934 -0.000033 5 C 0.276749 -0.031946 -0.103234 0.002934 5.403839 0.403791 6 H -0.026089 -0.001773 0.002689 -0.000033 0.403791 0.398645 7 C -0.103230 0.002935 0.276838 -0.031932 0.469361 -0.032839 8 H 0.002690 -0.000033 -0.026085 -0.001772 -0.032843 -0.001269 9 C 0.191409 -0.041759 -0.047716 0.003217 -0.117176 0.001274 10 H -0.025771 -0.001304 0.001926 -0.000033 0.003835 -0.000013 11 C -0.047718 0.003217 0.191306 -0.041782 0.008832 -0.000091 12 H 0.001925 -0.000033 -0.025775 -0.001302 -0.000171 0.000002 13 C -0.061426 0.000254 0.005967 -0.000095 -0.005548 0.000045 14 O 0.002453 0.002725 -0.000018 0.000000 -0.000710 -0.000035 15 C 0.005965 -0.000095 -0.061508 0.000254 0.003026 0.000019 16 O -0.000018 0.000000 0.002455 0.002735 0.000008 0.000000 17 O 0.001320 0.000045 0.001318 0.000046 -0.000018 0.000001 18 C 0.254163 -0.026216 -0.061081 0.002472 -0.112362 0.000801 19 H -0.042972 -0.001698 0.002906 -0.000037 -0.000957 0.000094 20 H -0.045602 -0.001656 0.003214 -0.000043 0.004870 -0.000010 21 C -0.061063 0.002470 0.254159 -0.026216 0.009259 0.000006 22 H 0.003217 -0.000042 -0.045557 -0.001659 -0.000335 0.000001 23 H 0.002902 -0.000037 -0.043036 -0.001698 0.000933 -0.000005 7 8 9 10 11 12 1 C -0.103230 0.002690 0.191409 -0.025771 -0.047718 0.001925 2 H 0.002935 -0.000033 -0.041759 -0.001304 0.003217 -0.000033 3 C 0.276838 -0.026085 -0.047716 0.001926 0.191306 -0.025775 4 H -0.031932 -0.001772 0.003217 -0.000033 -0.041782 -0.001302 5 C 0.469361 -0.032843 -0.117176 0.003835 0.008832 -0.000171 6 H -0.032839 -0.001269 0.001274 -0.000013 -0.000091 0.000002 7 C 5.403812 0.403790 0.008825 -0.000171 -0.117115 0.003833 8 H 0.403790 0.398646 -0.000091 0.000002 0.001274 -0.000013 9 C 0.008825 -0.000091 6.229752 0.390193 0.036893 -0.031853 10 H -0.000171 0.000002 0.390193 0.403322 -0.031866 -0.000903 11 C -0.117115 0.001274 0.036893 -0.031866 6.229925 0.390200 12 H 0.003833 -0.000013 -0.031853 -0.000903 0.390200 0.403299 13 C 0.003025 0.000019 0.094346 -0.030557 -0.056196 0.002620 14 O 0.000008 0.000000 -0.085485 -0.000214 0.002407 -0.000006 15 C -0.005539 0.000045 -0.056163 0.002619 0.094332 -0.030544 16 O -0.000710 -0.000035 0.002407 -0.000006 -0.085493 -0.000212 17 O -0.000015 0.000001 -0.100409 0.001237 -0.100399 0.001237 18 C 0.009264 0.000006 -0.106385 -0.002192 0.001104 0.000356 19 H 0.000927 -0.000005 0.004117 0.000031 -0.000128 0.000000 20 H -0.000335 0.000001 -0.001040 0.001784 0.000707 -0.000179 21 C -0.112511 0.000801 0.001143 0.000354 -0.106323 -0.002198 22 H 0.004869 -0.000010 0.000703 -0.000179 -0.001028 0.001781 23 H -0.000966 0.000095 -0.000128 0.000000 0.004123 0.000031 13 14 15 16 17 18 1 C -0.061426 0.002453 0.005965 -0.000018 0.001320 0.254163 2 H 0.000254 0.002725 -0.000095 0.000000 0.000045 -0.026216 3 C 0.005967 -0.000018 -0.061508 0.002455 0.001318 -0.061081 4 H -0.000095 0.000000 0.000254 0.002735 0.000046 0.002472 5 C -0.005548 -0.000710 0.003026 0.000008 -0.000018 -0.112362 6 H 0.000045 -0.000035 0.000019 0.000000 0.000001 0.000801 7 C 0.003025 0.000008 -0.005539 -0.000710 -0.000015 0.009264 8 H 0.000019 0.000000 0.000045 -0.000035 0.000001 0.000006 9 C 0.094346 -0.085485 -0.056163 0.002407 -0.100409 -0.106385 10 H -0.030557 -0.000214 0.002619 -0.000006 0.001237 -0.002192 11 C -0.056196 0.002407 0.094332 -0.085493 -0.100399 0.001104 12 H 0.002620 -0.000006 -0.030544 -0.000212 0.001237 0.000356 13 C 4.419946 0.575382 -0.080783 -0.001249 0.185872 0.003856 14 O 0.575382 8.120741 -0.001249 -0.000002 -0.046875 0.000002 15 C -0.080783 -0.001249 4.419965 0.575367 0.185850 -0.000413 16 O -0.001249 -0.000002 0.575367 8.120769 -0.046872 0.000000 17 O 0.185872 -0.046875 0.185850 -0.046872 8.627313 -0.000036 18 C 0.003856 0.000002 -0.000413 0.000000 -0.000036 5.460054 19 H -0.000060 0.000000 0.000004 0.000000 0.000000 0.396342 20 H -0.000014 0.000000 0.000003 0.000000 0.000000 0.389893 21 C -0.000413 0.000000 0.003859 0.000002 -0.000036 0.236831 22 H 0.000003 0.000000 -0.000014 0.000000 0.000000 -0.042027 23 H 0.000004 0.000000 -0.000060 0.000000 0.000000 -0.038571 19 20 21 22 23 1 C -0.042972 -0.045602 -0.061063 0.003217 0.002902 2 H -0.001698 -0.001656 0.002470 -0.000042 -0.000037 3 C 0.002906 0.003214 0.254159 -0.045557 -0.043036 4 H -0.000037 -0.000043 -0.026216 -0.001659 -0.001698 5 C -0.000957 0.004870 0.009259 -0.000335 0.000933 6 H 0.000094 -0.000010 0.000006 0.000001 -0.000005 7 C 0.000927 -0.000335 -0.112511 0.004869 -0.000966 8 H -0.000005 0.000001 0.000801 -0.000010 0.000095 9 C 0.004117 -0.001040 0.001143 0.000703 -0.000128 10 H 0.000031 0.001784 0.000354 -0.000179 0.000000 11 C -0.000128 0.000707 -0.106323 -0.001028 0.004123 12 H 0.000000 -0.000179 -0.002198 0.001781 0.000031 13 C -0.000060 -0.000014 -0.000413 0.000003 0.000004 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000004 0.000003 0.003859 -0.000014 -0.000060 16 O 0.000000 0.000000 0.000002 0.000000 0.000000 17 O 0.000000 0.000000 -0.000036 0.000000 0.000000 18 C 0.396342 0.389893 0.236831 -0.042027 -0.038571 19 H 0.470084 -0.022320 -0.038545 0.001837 -0.003990 20 H -0.022320 0.496956 -0.042055 -0.002758 0.001843 21 C -0.038545 -0.042055 5.460076 0.389910 0.396331 22 H 0.001837 -0.002758 0.389910 0.496835 -0.022309 23 H -0.003990 0.001843 0.396331 -0.022309 0.470162 Mulliken charges: 1 1 C -0.350681 2 H 0.259862 3 C -0.350688 4 H 0.259887 5 C -0.182138 6 H 0.254786 7 C -0.182125 8 H 0.254786 9 C -0.376073 10 H 0.287905 11 C -0.376180 12 H 0.287906 13 C 0.945002 14 O -0.569125 15 C 0.945061 16 O -0.569145 17 O -0.709582 18 C -0.365862 19 H 0.234370 20 H 0.216740 21 C -0.365842 22 H 0.216760 23 H 0.234376 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090819 3 C -0.090801 5 C 0.072649 7 C 0.072660 9 C -0.088168 11 C -0.088275 13 C 0.945002 14 O -0.569125 15 C 0.945061 16 O -0.569145 17 O -0.709582 18 C 0.085248 21 C 0.085295 APT charges: 1 1 C 0.105255 2 H 0.004888 3 C 0.105224 4 H 0.004923 5 C -0.071826 6 H 0.052877 7 C -0.071794 8 H 0.052877 9 C -0.105254 10 H 0.028653 11 C -0.105338 12 H 0.028691 13 C 1.200034 14 O -0.753491 15 C 1.200070 16 O -0.753512 17 O -0.982770 18 C 0.064999 19 H -0.015136 20 H -0.019619 21 C 0.064999 22 H -0.019597 23 H -0.015152 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.110143 3 C 0.110147 5 C -0.018949 7 C -0.018917 9 C -0.076601 11 C -0.076648 13 C 1.200034 14 O -0.753491 15 C 1.200070 16 O -0.753512 17 O -0.982770 18 C 0.030244 21 C 0.030250 Electronic spatial extent (au): = 1835.2053 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7475 Y= -0.0008 Z= -1.8747 Tot= 6.0455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.5708 YY= -85.9716 ZZ= -69.7784 XY= -0.0014 XZ= 2.8703 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4639 YY= -4.8647 ZZ= 11.3285 XY= -0.0014 XZ= 2.8703 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.9969 YYY= -0.0122 ZZZ= 0.7992 XYY= 29.2558 XXY= 0.0059 XXZ= -7.9146 XZZ= -8.4316 YZZ= 0.0025 YYZ= -0.5358 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1268.3935 YYYY= -856.7365 ZZZZ= -320.4645 XXXY= -0.0385 XXXZ= 10.1755 YYYX= 0.0009 YYYZ= -0.0055 ZZZX= -1.3013 ZZZY= -0.0023 XXYY= -390.1396 XXZZ= -259.9081 YYZZ= -170.5227 XXYZ= -0.0034 YYXZ= 8.1198 ZZXY= 0.0076 N-N= 8.362385798539D+02 E-N=-3.089799256850D+03 KE= 6.046280439658D+02 Exact polarizability: 78.443 0.004 101.416 -3.006 0.002 72.496 Approx polarizability: 67.105 0.005 102.481 -3.102 0.003 69.600 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 --- -3.5279 -1.4279 -0.0004 -0.0001 0.0004 2.0819 Low frequencies --- 60.3122 151.3821 170.2726 Diagonal vibrational polarizability: 14.6014630 16.0841612 8.7079376 Diagonal vibrational hyperpolarizability: 69.9723963 0.0122792 -14.5621744 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 -- 60.3121 151.3821 170.2726 Red. masses -- 5.3539 12.6966 6.1145 Frc consts -- 0.0115 0.1714 0.1044 IR Inten -- 0.2577 5.1580 3.6650 Raman Activ -- 0.6212 0.4751 0.3000 Depolar (P) -- 0.7500 0.5006 0.6116 Depolar (U) -- 0.8571 0.6672 0.7590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.13 -0.04 0.00 -0.06 0.05 -0.01 0.09 2 1 -0.07 0.05 0.25 -0.05 0.00 -0.06 0.06 -0.01 0.09 3 6 0.04 0.04 -0.13 -0.04 0.00 -0.06 0.05 0.01 0.09 4 1 0.07 0.05 -0.25 -0.05 0.00 -0.06 0.06 0.01 0.09 5 6 -0.04 0.19 0.07 -0.15 0.00 -0.07 0.25 0.00 0.10 6 1 -0.07 0.29 0.13 -0.24 0.00 -0.08 0.42 0.00 0.12 7 6 0.04 0.19 -0.07 -0.15 0.00 -0.07 0.25 0.00 0.10 8 1 0.07 0.29 -0.13 -0.24 0.00 -0.08 0.42 0.00 0.12 9 6 0.02 -0.02 0.02 0.00 0.00 -0.09 0.01 0.00 0.16 10 1 0.13 -0.06 0.05 -0.01 0.00 -0.09 0.05 0.04 0.14 11 6 -0.02 -0.02 -0.02 0.00 0.00 -0.09 0.01 0.00 0.16 12 1 -0.13 -0.06 -0.05 -0.01 0.00 -0.09 0.05 -0.04 0.14 13 6 -0.03 -0.04 -0.10 0.02 0.01 -0.04 -0.07 0.00 -0.03 14 8 -0.08 -0.06 -0.25 0.22 0.02 0.42 -0.10 0.01 -0.02 15 6 0.03 -0.04 0.10 0.02 -0.01 -0.04 -0.07 0.00 -0.03 16 8 0.08 -0.06 0.25 0.22 -0.02 0.42 -0.10 -0.01 -0.02 17 8 0.00 -0.05 0.00 -0.17 0.00 -0.49 -0.19 0.00 -0.32 18 6 0.00 -0.06 0.12 0.01 0.00 0.04 -0.02 0.00 -0.08 19 1 -0.03 0.02 0.23 -0.04 0.00 0.10 0.06 0.00 -0.19 20 1 0.05 -0.22 0.19 0.08 0.00 0.04 -0.15 0.00 -0.10 21 6 0.00 -0.06 -0.12 0.01 0.00 0.04 -0.02 0.00 -0.08 22 1 -0.05 -0.22 -0.19 0.08 0.00 0.05 -0.15 0.00 -0.10 23 1 0.03 0.02 -0.23 -0.04 0.00 0.10 0.06 0.00 -0.19 4 5 6 A A A Frequencies -- 196.3209 257.6428 343.0757 Red. masses -- 4.1115 2.0051 4.4623 Frc consts -- 0.0934 0.0784 0.3094 IR Inten -- 1.5486 1.6349 6.6544 Raman Activ -- 0.4400 0.0934 2.9875 Depolar (P) -- 0.7500 0.7500 0.2824 Depolar (U) -- 0.8571 0.8571 0.4404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.02 0.04 -0.02 -0.03 -0.07 0.00 0.10 2 1 -0.24 0.00 -0.04 0.09 -0.02 -0.07 -0.09 0.00 0.10 3 6 0.09 0.00 0.02 -0.04 -0.02 0.03 -0.07 0.00 0.10 4 1 0.24 0.00 0.04 -0.09 -0.02 0.07 -0.09 0.00 0.10 5 6 -0.08 -0.02 -0.01 0.00 -0.08 -0.01 -0.05 0.00 0.11 6 1 -0.15 -0.03 -0.03 0.00 -0.10 -0.03 -0.06 -0.01 0.10 7 6 0.08 -0.02 0.01 0.00 -0.08 0.01 -0.05 0.00 0.11 8 1 0.15 -0.03 0.03 0.00 -0.10 0.03 -0.06 0.01 0.10 9 6 0.01 0.13 -0.06 0.01 -0.02 -0.01 0.01 0.02 0.04 10 1 0.03 0.20 -0.09 -0.02 -0.01 -0.01 0.08 -0.01 0.06 11 6 -0.01 0.13 0.06 -0.01 -0.02 0.01 0.01 -0.02 0.04 12 1 -0.03 0.20 0.09 0.02 -0.01 0.01 0.08 0.01 0.06 13 6 0.06 0.05 -0.04 -0.01 0.00 0.01 0.06 0.01 -0.03 14 8 0.22 0.00 0.02 -0.06 0.02 0.01 0.21 -0.06 -0.07 15 6 -0.06 0.05 0.04 0.01 0.00 -0.01 0.06 -0.01 -0.03 16 8 -0.22 0.00 -0.02 0.06 0.02 -0.01 0.21 0.06 -0.07 17 8 0.00 -0.01 0.00 0.00 0.02 0.00 0.02 0.00 0.01 18 6 0.00 -0.14 0.11 0.09 0.06 0.13 -0.19 0.00 -0.11 19 1 -0.10 -0.06 0.31 0.01 0.27 0.39 -0.05 0.00 -0.32 20 1 0.17 -0.29 0.18 0.38 -0.10 0.21 -0.44 0.01 -0.14 21 6 0.00 -0.14 -0.11 -0.09 0.06 -0.13 -0.19 0.00 -0.11 22 1 -0.17 -0.29 -0.18 -0.38 -0.10 -0.21 -0.44 -0.01 -0.14 23 1 0.10 -0.06 -0.31 -0.01 0.27 -0.39 -0.05 0.00 -0.32 7 8 9 A A A Frequencies -- 412.1003 417.1329 479.5507 Red. masses -- 2.8101 4.8796 6.1906 Frc consts -- 0.2812 0.5002 0.8388 IR Inten -- 1.6914 0.5309 14.3002 Raman Activ -- 2.8723 8.6217 1.1587 Depolar (P) -- 0.7043 0.7500 0.5267 Depolar (U) -- 0.8265 0.8571 0.6900 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.04 0.14 -0.07 0.07 -0.09 0.00 0.06 2 1 -0.15 0.00 -0.05 0.03 -0.07 0.05 -0.11 0.00 0.08 3 6 -0.11 0.00 -0.04 -0.14 -0.07 -0.07 -0.09 0.00 0.06 4 1 -0.15 0.00 -0.05 -0.03 -0.07 -0.05 -0.11 0.00 0.08 5 6 0.14 0.00 -0.01 0.24 -0.05 0.06 0.07 0.00 0.09 6 1 0.50 0.00 0.02 0.49 -0.01 0.11 0.35 -0.01 0.11 7 6 0.14 0.00 -0.01 -0.24 -0.05 -0.06 0.07 0.00 0.09 8 1 0.50 0.00 0.02 -0.49 -0.01 -0.11 0.35 0.01 0.11 9 6 -0.08 0.02 -0.07 0.07 0.03 0.10 0.06 -0.03 -0.16 10 1 -0.07 -0.01 -0.05 0.05 -0.06 0.13 0.26 -0.08 -0.12 11 6 -0.08 -0.02 -0.07 -0.07 0.03 -0.10 0.06 0.03 -0.16 12 1 -0.07 0.01 -0.05 -0.04 -0.06 -0.13 0.26 0.08 -0.12 13 6 -0.04 0.00 -0.03 0.08 0.09 0.04 0.07 0.01 -0.15 14 8 0.10 -0.05 -0.02 0.08 0.07 -0.09 -0.13 0.15 0.12 15 6 -0.04 0.00 -0.03 -0.07 0.09 -0.04 0.07 -0.01 -0.15 16 8 0.10 0.05 -0.02 -0.08 0.07 0.09 -0.13 -0.15 0.12 17 8 -0.06 0.00 0.05 0.00 0.07 0.00 0.29 0.00 -0.02 18 6 -0.04 -0.01 0.12 0.08 -0.12 -0.01 -0.14 -0.01 0.02 19 1 -0.14 0.01 0.28 0.15 -0.06 -0.07 -0.09 0.00 -0.05 20 1 0.16 0.00 0.14 0.03 -0.11 -0.02 -0.22 0.01 0.01 21 6 -0.04 0.01 0.12 -0.08 -0.12 0.01 -0.14 0.01 0.02 22 1 0.16 0.00 0.14 -0.03 -0.11 0.02 -0.22 -0.01 0.01 23 1 -0.14 -0.01 0.28 -0.15 -0.06 0.07 -0.09 0.00 -0.05 10 11 12 A A A Frequencies -- 565.5930 646.0119 647.4160 Red. masses -- 4.6888 6.9542 4.4266 Frc consts -- 0.8837 1.7099 1.0932 IR Inten -- 1.5051 6.3529 10.5946 Raman Activ -- 0.8718 7.2968 2.2421 Depolar (P) -- 0.7500 0.0843 0.7490 Depolar (U) -- 0.8571 0.1555 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.11 0.06 0.21 0.06 -0.07 0.09 -0.12 2 1 -0.12 0.07 0.01 0.09 0.21 0.04 -0.13 0.09 -0.09 3 6 -0.03 0.06 0.11 0.06 -0.21 0.06 0.07 0.08 0.12 4 1 0.12 0.07 -0.01 0.09 -0.21 0.04 0.13 0.09 0.09 5 6 0.16 0.13 -0.08 0.00 0.00 0.24 0.06 0.04 -0.08 6 1 0.34 0.04 -0.12 -0.13 -0.15 0.13 0.15 -0.07 -0.15 7 6 -0.16 0.13 0.08 0.00 -0.01 0.24 -0.06 0.04 0.09 8 1 -0.34 0.04 0.12 -0.12 0.15 0.12 -0.15 -0.07 0.16 9 6 0.03 0.09 -0.13 -0.07 0.02 -0.21 -0.10 0.05 0.11 10 1 0.12 0.26 -0.20 0.13 -0.14 -0.12 -0.37 -0.07 0.14 11 6 -0.03 0.09 0.13 -0.07 -0.02 -0.20 0.10 0.05 -0.12 12 1 -0.12 0.26 0.20 0.11 0.14 -0.12 0.38 -0.07 -0.14 13 6 -0.02 -0.09 -0.11 -0.14 -0.02 -0.15 -0.03 0.00 0.25 14 8 -0.11 -0.02 0.10 0.02 -0.05 0.05 -0.01 -0.10 -0.07 15 6 0.02 -0.09 0.11 -0.14 0.02 -0.14 0.03 0.00 -0.26 16 8 0.11 -0.02 -0.10 0.02 0.05 0.05 0.01 -0.10 0.08 17 8 0.00 -0.07 0.00 -0.12 0.00 0.13 0.00 0.00 0.00 18 6 0.06 -0.13 -0.04 0.18 0.04 -0.09 -0.03 -0.03 0.00 19 1 -0.01 -0.11 0.07 0.20 -0.08 -0.18 -0.17 -0.05 0.19 20 1 0.18 -0.12 -0.03 -0.02 -0.02 -0.08 0.16 -0.07 0.03 21 6 -0.06 -0.13 0.04 0.18 -0.03 -0.09 0.03 -0.04 0.00 22 1 -0.18 -0.12 0.03 -0.01 0.03 -0.08 -0.16 -0.07 -0.03 23 1 0.01 -0.11 -0.07 0.19 0.08 -0.17 0.17 -0.05 -0.19 13 14 15 A A A Frequencies -- 679.7619 695.1729 723.1077 Red. masses -- 13.3259 4.4994 5.4654 Frc consts -- 3.6280 1.2811 1.6837 IR Inten -- 0.2305 1.2568 0.3880 Raman Activ -- 5.4073 3.0217 2.8088 Depolar (P) -- 0.2373 0.7500 0.7500 Depolar (U) -- 0.3836 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.01 0.13 -0.03 -0.08 0.05 0.08 0.06 2 1 -0.09 0.05 -0.05 0.08 -0.03 0.12 -0.14 0.07 -0.16 3 6 -0.02 -0.05 -0.01 -0.13 -0.03 0.08 -0.05 0.08 -0.06 4 1 -0.09 -0.05 -0.05 -0.08 -0.03 -0.12 0.14 0.07 0.16 5 6 -0.01 0.00 0.02 -0.16 0.12 -0.11 -0.10 -0.11 0.06 6 1 -0.01 -0.03 0.00 -0.40 0.06 -0.18 -0.23 -0.08 0.06 7 6 -0.01 0.00 0.02 0.16 0.12 0.11 0.10 -0.11 -0.06 8 1 0.00 0.03 0.00 0.40 0.06 0.18 0.23 -0.08 -0.06 9 6 0.04 0.13 0.00 0.06 -0.09 -0.03 0.14 0.24 0.09 10 1 -0.13 -0.02 0.05 -0.14 -0.08 -0.06 0.19 0.23 0.10 11 6 0.04 -0.13 0.00 -0.06 -0.09 0.03 -0.14 0.24 -0.09 12 1 -0.13 0.02 0.05 0.14 -0.08 0.06 -0.19 0.23 -0.10 13 6 0.02 0.41 0.04 0.11 0.03 0.09 0.14 -0.09 0.11 14 8 0.10 0.46 -0.08 0.00 0.06 -0.05 -0.14 -0.01 0.02 15 6 0.02 -0.41 0.04 -0.11 0.03 -0.09 -0.14 -0.09 -0.11 16 8 0.10 -0.46 -0.08 0.00 0.06 0.05 0.14 -0.01 -0.02 17 8 -0.28 0.00 0.11 0.00 0.02 0.00 0.00 -0.13 0.00 18 6 0.03 0.00 -0.02 0.16 -0.10 -0.08 0.01 -0.03 0.02 19 1 0.01 -0.02 -0.01 0.21 -0.04 -0.12 0.12 -0.06 -0.15 20 1 0.01 -0.01 -0.01 0.16 -0.01 -0.12 -0.22 -0.04 0.00 21 6 0.03 0.00 -0.02 -0.16 -0.10 0.08 -0.01 -0.03 -0.02 22 1 0.01 0.01 -0.01 -0.16 -0.01 0.12 0.22 -0.04 0.00 23 1 0.01 0.02 -0.01 -0.21 -0.04 0.12 -0.12 -0.06 0.15 16 17 18 A A A Frequencies -- 757.7252 835.6477 845.3583 Red. masses -- 5.1268 1.6839 4.7486 Frc consts -- 1.7343 0.6928 1.9994 IR Inten -- 14.3216 35.8967 13.0863 Raman Activ -- 4.4627 8.1475 0.3221 Depolar (P) -- 0.1432 0.0506 0.7499 Depolar (U) -- 0.2506 0.0964 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.26 -0.09 -0.04 -0.06 0.02 0.05 -0.07 0.04 2 1 -0.06 0.26 -0.16 -0.09 -0.06 0.05 -0.12 -0.07 -0.02 3 6 -0.07 -0.26 -0.10 -0.04 0.06 0.02 -0.05 -0.07 -0.04 4 1 -0.06 -0.26 -0.16 -0.09 0.06 0.05 0.12 -0.07 0.02 5 6 -0.06 0.00 0.09 -0.11 0.00 0.00 -0.05 0.01 0.09 6 1 0.31 -0.18 0.01 0.60 0.03 0.09 -0.17 0.15 0.18 7 6 -0.06 0.00 0.09 -0.11 0.00 0.00 0.05 0.01 -0.09 8 1 0.31 0.18 0.01 0.60 -0.03 0.09 0.17 0.15 -0.18 9 6 -0.09 0.05 0.04 0.03 -0.02 -0.01 -0.08 0.14 0.03 10 1 -0.23 0.00 0.06 -0.01 -0.01 -0.02 -0.10 0.22 0.00 11 6 -0.09 -0.05 0.04 0.03 0.02 -0.01 0.08 0.14 -0.03 12 1 -0.23 0.00 0.06 -0.01 0.01 -0.02 0.10 0.22 0.00 13 6 0.13 -0.01 0.16 0.00 0.00 0.03 -0.23 0.01 -0.01 14 8 -0.02 0.01 -0.05 0.00 -0.01 0.00 0.02 -0.13 0.02 15 6 0.13 0.01 0.16 0.00 0.00 0.03 0.23 0.01 0.01 16 8 -0.02 -0.01 -0.05 0.00 0.01 0.00 -0.02 -0.13 -0.02 17 8 0.14 0.00 -0.15 -0.02 0.00 0.00 0.00 0.10 0.00 18 6 0.03 0.07 -0.04 0.09 -0.05 -0.02 0.19 -0.02 -0.06 19 1 -0.11 0.01 0.13 0.15 -0.15 -0.17 0.32 0.10 -0.17 20 1 0.11 -0.06 0.02 -0.08 0.04 -0.07 0.13 0.09 -0.11 21 6 0.03 -0.07 -0.04 0.09 0.05 -0.02 -0.19 -0.02 0.06 22 1 0.11 0.06 0.02 -0.08 -0.04 -0.07 -0.13 0.09 0.11 23 1 -0.11 -0.01 0.13 0.15 0.15 -0.17 -0.32 0.10 0.17 19 20 21 A A A Frequencies -- 870.1271 900.5300 919.8020 Red. masses -- 2.3901 3.4950 1.8613 Frc consts -- 1.0662 1.6699 0.9278 IR Inten -- 5.8660 15.9094 27.3287 Raman Activ -- 3.9113 12.6473 2.2640 Depolar (P) -- 0.3486 0.0433 0.0266 Depolar (U) -- 0.5169 0.0830 0.0519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.00 0.00 -0.12 0.00 0.04 -0.03 -0.02 2 1 -0.21 -0.06 0.02 -0.10 -0.12 0.06 0.18 -0.03 0.00 3 6 -0.07 0.06 0.00 0.00 0.12 0.00 0.04 0.03 -0.02 4 1 -0.21 0.06 0.02 -0.10 0.12 0.06 0.18 0.04 0.00 5 6 0.00 -0.01 0.06 0.07 -0.01 0.11 -0.05 -0.01 0.05 6 1 -0.11 0.00 0.05 -0.37 0.01 0.09 0.21 -0.02 0.07 7 6 0.00 0.00 0.06 0.07 0.01 0.11 -0.05 0.01 0.05 8 1 -0.11 0.00 0.05 -0.37 -0.01 0.09 0.22 0.02 0.07 9 6 -0.05 0.03 0.09 -0.08 -0.07 -0.15 0.09 -0.05 -0.05 10 1 0.02 0.15 0.04 -0.33 -0.28 -0.09 0.06 -0.11 -0.03 11 6 -0.05 -0.03 0.09 -0.08 0.07 -0.15 0.08 0.05 -0.05 12 1 0.02 -0.15 0.04 -0.33 0.28 -0.09 0.06 0.11 -0.03 13 6 -0.02 0.00 -0.08 0.07 0.01 0.15 0.01 0.00 0.04 14 8 0.02 0.02 0.01 -0.01 0.00 -0.04 -0.01 -0.01 0.00 15 6 -0.02 0.00 -0.08 0.07 -0.01 0.15 0.01 0.00 0.04 16 8 0.02 -0.02 0.01 -0.01 0.00 -0.04 -0.01 0.01 0.00 17 8 0.08 0.00 0.00 0.00 0.00 -0.08 -0.08 0.00 0.02 18 6 0.06 -0.11 -0.11 0.02 -0.11 0.00 -0.07 0.05 -0.06 19 1 -0.07 0.13 0.25 0.07 -0.09 -0.05 -0.14 0.38 0.25 20 1 0.38 -0.35 0.01 0.00 -0.02 -0.03 0.26 -0.25 0.08 21 6 0.06 0.11 -0.11 0.02 0.11 0.00 -0.07 -0.05 -0.06 22 1 0.39 0.35 0.01 0.00 0.02 -0.03 0.26 0.25 0.08 23 1 -0.07 -0.13 0.25 0.07 0.09 -0.05 -0.14 -0.38 0.25 22 23 24 A A A Frequencies -- 928.8584 966.7881 1003.9647 Red. masses -- 3.1099 3.2875 3.2084 Frc consts -- 1.5809 1.8104 1.9054 IR Inten -- 4.6069 1.7946 7.1036 Raman Activ -- 1.1722 3.9620 0.1082 Depolar (P) -- 0.7499 0.7490 0.7500 Depolar (U) -- 0.8571 0.8565 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.14 0.04 0.07 -0.11 -0.02 -0.11 -0.02 -0.01 2 1 0.11 0.14 0.09 0.37 -0.12 -0.10 -0.30 -0.02 0.01 3 6 -0.08 0.14 -0.04 0.07 0.11 -0.02 0.11 -0.02 0.01 4 1 -0.11 0.14 -0.09 0.37 0.12 -0.10 0.30 -0.02 -0.01 5 6 -0.02 -0.05 -0.14 -0.04 -0.02 0.06 0.00 0.01 -0.02 6 1 -0.12 -0.30 -0.32 0.17 0.04 0.13 -0.04 0.00 -0.04 7 6 0.02 -0.05 0.14 -0.04 0.02 0.06 0.00 0.01 0.02 8 1 0.12 -0.30 0.32 0.17 -0.04 0.13 0.04 0.00 0.04 9 6 0.05 -0.02 0.10 -0.17 -0.07 0.05 -0.02 0.01 0.18 10 1 0.24 -0.15 0.17 -0.32 0.06 -0.02 0.10 -0.21 0.28 11 6 -0.06 -0.02 -0.10 -0.17 0.07 0.05 0.02 0.01 -0.18 12 1 -0.24 -0.15 -0.17 -0.32 -0.06 -0.02 -0.10 -0.21 -0.29 13 6 -0.11 0.01 -0.08 -0.03 0.03 -0.07 0.02 0.01 -0.11 14 8 0.03 -0.03 0.02 0.04 0.04 0.00 0.00 0.07 0.02 15 6 0.11 0.01 0.08 -0.03 -0.03 -0.07 -0.02 0.01 0.11 16 8 -0.03 -0.03 -0.02 0.04 -0.04 0.00 0.00 0.07 -0.02 17 8 0.00 0.08 0.00 0.10 0.00 -0.02 0.00 -0.16 0.00 18 6 -0.01 -0.05 0.03 0.01 0.16 0.01 0.07 0.01 -0.11 19 1 0.02 -0.10 -0.03 0.05 0.13 -0.06 -0.04 0.09 0.11 20 1 -0.15 -0.12 0.04 0.04 0.24 -0.02 0.37 0.09 -0.11 21 6 0.01 -0.05 -0.03 0.01 -0.16 0.01 -0.07 0.01 0.11 22 1 0.15 -0.13 -0.05 0.04 -0.24 -0.02 -0.37 0.09 0.11 23 1 -0.02 -0.09 0.03 0.05 -0.13 -0.06 0.04 0.09 -0.11 25 26 27 A A A Frequencies -- 1011.8669 1070.7360 1083.4672 Red. masses -- 2.5813 2.2383 3.1290 Frc consts -- 1.5572 1.5120 2.1641 IR Inten -- 3.2607 27.9649 64.3311 Raman Activ -- 5.7521 1.3828 0.4756 Depolar (P) -- 0.4193 0.7500 0.7500 Depolar (U) -- 0.5908 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.16 -0.04 -0.05 0.10 0.14 0.03 -0.04 2 1 0.10 0.08 0.41 -0.16 -0.03 0.30 0.39 0.03 -0.12 3 6 0.01 -0.07 0.16 0.04 -0.05 -0.10 -0.14 0.03 0.04 4 1 0.09 -0.08 0.41 0.16 -0.03 -0.30 -0.39 0.03 0.12 5 6 0.00 0.04 -0.14 0.01 0.00 -0.12 0.01 0.00 0.05 6 1 0.08 0.09 -0.11 0.17 -0.17 -0.22 -0.22 0.06 0.07 7 6 0.00 -0.04 -0.14 -0.01 0.00 0.12 -0.01 0.00 -0.05 8 1 0.08 -0.09 -0.11 -0.17 -0.17 0.22 0.23 0.06 -0.07 9 6 -0.09 -0.09 -0.01 -0.07 0.03 -0.04 -0.13 0.02 0.03 10 1 -0.05 -0.32 0.09 -0.15 0.06 -0.06 -0.37 0.06 0.00 11 6 -0.09 0.09 -0.01 0.07 0.03 0.04 0.13 0.02 -0.03 12 1 -0.05 0.32 0.09 0.15 0.06 0.06 0.37 0.05 0.00 13 6 0.00 0.02 0.01 0.00 0.03 0.03 -0.05 0.06 -0.05 14 8 0.02 0.02 -0.01 -0.01 0.02 0.00 0.00 0.06 0.01 15 6 0.00 -0.02 0.01 0.00 0.03 -0.03 0.05 0.06 0.05 16 8 0.02 -0.02 -0.01 0.01 0.02 0.00 0.00 0.06 -0.01 17 8 0.04 0.00 -0.02 0.00 -0.11 0.00 0.00 -0.22 0.00 18 6 0.02 -0.01 -0.03 0.06 0.03 0.07 -0.04 -0.04 0.03 19 1 0.01 0.14 0.08 0.27 0.09 -0.21 -0.05 -0.10 0.01 20 1 0.01 -0.26 0.07 -0.25 0.07 0.03 -0.12 -0.13 0.06 21 6 0.02 0.01 -0.03 -0.06 0.03 -0.07 0.04 -0.04 -0.03 22 1 0.01 0.26 0.07 0.25 0.07 -0.03 0.12 -0.13 -0.06 23 1 0.01 -0.14 0.08 -0.27 0.09 0.21 0.05 -0.10 -0.01 28 29 30 A A A Frequencies -- 1112.7345 1121.2100 1152.2844 Red. masses -- 5.2442 3.2612 2.4326 Frc consts -- 3.8257 2.4155 1.9030 IR Inten -- 6.1531 3.0662 7.6999 Raman Activ -- 0.1371 10.3849 11.3226 Depolar (P) -- 0.7500 0.7494 0.7500 Depolar (U) -- 0.8571 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.28 0.03 -0.18 -0.05 0.06 0.07 -0.03 0.09 2 1 -0.17 0.29 -0.01 -0.29 -0.05 0.02 -0.13 -0.03 0.03 3 6 0.08 0.28 -0.03 -0.18 0.05 0.06 0.07 0.03 0.09 4 1 0.17 0.29 0.01 -0.29 0.05 0.02 -0.13 0.03 0.03 5 6 -0.02 -0.12 0.15 0.05 0.00 -0.02 -0.01 0.01 -0.03 6 1 0.19 -0.12 0.16 -0.22 0.14 0.05 0.06 0.15 0.07 7 6 0.02 -0.12 -0.15 0.05 0.00 -0.02 -0.01 -0.01 -0.03 8 1 -0.19 -0.12 -0.16 -0.22 -0.14 0.05 0.06 -0.15 0.07 9 6 -0.06 -0.12 -0.13 0.05 0.00 -0.02 -0.05 0.19 -0.08 10 1 -0.01 -0.26 -0.07 0.19 -0.15 0.06 -0.09 0.43 -0.18 11 6 0.06 -0.12 0.13 0.05 0.00 -0.02 -0.05 -0.19 -0.08 12 1 0.01 -0.25 0.07 0.19 0.15 0.06 -0.09 -0.43 -0.18 13 6 0.00 0.03 0.04 0.02 0.00 0.04 0.03 -0.01 0.03 14 8 0.01 0.03 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.00 15 6 0.00 0.03 -0.04 0.02 0.00 0.04 0.03 0.01 0.03 16 8 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.02 0.01 0.00 17 8 0.00 -0.06 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.02 18 6 0.16 -0.06 -0.05 0.10 0.21 -0.05 -0.01 0.03 0.00 19 1 0.18 -0.07 -0.08 0.09 0.22 -0.05 0.15 0.33 -0.04 20 1 0.01 -0.04 -0.07 0.18 0.28 -0.07 -0.05 -0.15 0.07 21 6 -0.16 -0.06 0.05 0.10 -0.21 -0.05 -0.01 -0.03 0.00 22 1 -0.01 -0.04 0.07 0.18 -0.28 -0.07 -0.05 0.15 0.07 23 1 -0.18 -0.07 0.08 0.09 -0.22 -0.05 0.15 -0.33 -0.04 31 32 33 A A A Frequencies -- 1161.7136 1203.5908 1218.9053 Red. masses -- 1.4760 2.7003 2.8116 Frc consts -- 1.1737 2.3048 2.4612 IR Inten -- 0.2423 80.6214 157.0997 Raman Activ -- 0.5798 1.1485 0.8781 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.04 -0.04 -0.02 -0.11 -0.03 0.01 -0.08 2 1 -0.07 0.01 0.11 -0.20 -0.03 -0.36 -0.07 0.01 -0.24 3 6 0.02 0.01 -0.04 0.04 -0.02 0.11 0.03 0.01 0.08 4 1 0.07 0.01 -0.11 0.20 -0.03 0.36 0.07 0.01 0.24 5 6 0.13 -0.01 0.01 0.04 0.03 0.01 0.04 0.02 0.01 6 1 -0.66 -0.05 -0.09 -0.11 0.14 0.07 -0.14 0.06 0.02 7 6 -0.13 -0.01 -0.01 -0.04 0.03 -0.01 -0.04 0.02 -0.01 8 1 0.66 -0.05 0.09 0.11 0.14 -0.07 0.14 0.06 -0.02 9 6 -0.01 0.00 -0.04 0.13 -0.05 0.00 -0.08 0.00 0.07 10 1 0.04 0.00 -0.03 0.27 -0.08 0.02 -0.30 -0.16 0.11 11 6 0.01 0.00 0.04 -0.13 -0.05 0.00 0.08 0.00 -0.07 12 1 -0.04 0.00 0.03 -0.27 -0.08 -0.02 0.30 -0.16 -0.11 13 6 0.01 0.00 0.02 -0.11 0.08 0.05 0.11 -0.10 -0.10 14 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 0.01 15 6 -0.01 0.00 -0.02 0.11 0.08 -0.05 -0.11 -0.10 0.10 16 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 17 8 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.14 0.00 18 6 0.00 0.01 -0.02 0.02 0.01 0.11 0.07 0.00 0.11 19 1 -0.02 0.04 0.03 0.16 -0.11 -0.17 0.23 -0.13 -0.21 20 1 0.06 0.01 -0.01 -0.24 0.14 0.03 -0.29 0.10 0.04 21 6 0.00 0.01 0.02 -0.02 0.01 -0.11 -0.07 0.00 -0.11 22 1 -0.06 0.01 0.01 0.24 0.14 -0.03 0.29 0.10 -0.04 23 1 0.02 0.04 -0.03 -0.16 -0.11 0.17 -0.23 -0.13 0.21 34 35 36 A A A Frequencies -- 1273.6739 1286.5011 1316.4675 Red. masses -- 1.0950 1.6498 2.5290 Frc consts -- 1.0466 1.6088 2.5824 IR Inten -- 6.7603 72.9555 199.0946 Raman Activ -- 1.0203 4.3461 3.3775 Depolar (P) -- 0.6186 0.7400 0.6401 Depolar (U) -- 0.7643 0.8506 0.7806 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.05 0.02 0.01 0.07 -0.01 0.00 2 1 0.02 0.00 -0.37 0.31 0.01 0.06 -0.37 0.00 -0.18 3 6 0.01 -0.01 0.00 -0.05 -0.02 0.00 0.07 0.01 0.00 4 1 0.02 0.00 -0.37 0.31 -0.01 0.06 -0.37 0.00 -0.18 5 6 0.00 0.01 -0.01 0.01 0.03 0.00 -0.02 -0.02 0.00 6 1 -0.01 0.41 0.27 -0.05 0.35 0.21 0.06 -0.08 -0.04 7 6 0.00 -0.01 -0.01 0.01 -0.03 0.00 -0.02 0.02 0.00 8 1 -0.01 -0.41 0.26 -0.05 -0.35 0.21 0.06 0.08 -0.04 9 6 0.00 0.03 0.00 -0.02 -0.04 0.00 -0.09 0.00 0.03 10 1 0.11 -0.27 0.14 0.02 0.31 -0.15 0.15 -0.35 0.20 11 6 0.00 -0.03 0.00 -0.02 0.04 0.00 -0.09 0.00 0.03 12 1 0.11 0.27 0.14 0.02 -0.31 -0.15 0.15 0.35 0.20 13 6 -0.04 0.02 0.01 0.11 -0.05 -0.02 0.17 -0.08 -0.08 14 8 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.02 0.02 0.01 15 6 -0.04 -0.02 0.01 0.11 0.05 -0.02 0.17 0.08 -0.08 16 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.02 -0.02 0.01 17 8 0.03 0.00 -0.01 -0.09 0.00 0.03 -0.12 0.00 0.05 18 6 0.00 -0.01 0.00 0.02 0.01 -0.02 -0.02 -0.02 0.01 19 1 -0.02 -0.04 0.01 -0.14 -0.23 0.06 0.10 0.16 -0.04 20 1 -0.07 -0.12 0.04 -0.03 -0.07 0.01 0.09 0.14 -0.04 21 6 0.00 0.01 0.00 0.02 -0.01 -0.02 -0.02 0.02 0.01 22 1 -0.07 0.12 0.04 -0.03 0.07 0.01 0.09 -0.14 -0.04 23 1 -0.02 0.04 0.01 -0.14 0.23 0.06 0.10 -0.16 -0.04 37 38 39 A A A Frequencies -- 1331.9964 1365.8424 1387.6656 Red. masses -- 1.2126 1.3486 1.3300 Frc consts -- 1.2676 1.4823 1.5089 IR Inten -- 7.6066 12.5089 5.1282 Raman Activ -- 12.0128 3.3769 10.1215 Depolar (P) -- 0.5537 0.4028 0.7500 Depolar (U) -- 0.7128 0.5743 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.03 0.01 -0.03 0.05 0.06 0.02 -0.02 2 1 0.19 -0.05 -0.33 0.22 -0.05 -0.04 -0.48 0.04 0.17 3 6 -0.05 0.03 0.03 0.01 0.03 0.05 -0.06 0.02 0.02 4 1 0.19 0.05 -0.33 0.23 0.05 -0.04 0.48 0.04 -0.17 5 6 0.01 -0.05 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 0.03 6 1 -0.02 -0.27 -0.16 0.04 -0.17 -0.10 0.00 -0.04 0.01 7 6 0.01 0.05 -0.01 -0.01 0.02 -0.01 0.00 -0.01 -0.03 8 1 -0.02 0.27 -0.16 0.04 0.17 -0.10 0.00 -0.04 -0.01 9 6 -0.01 -0.01 0.00 -0.05 0.06 -0.03 0.07 -0.03 0.02 10 1 0.06 0.00 0.00 0.39 -0.04 0.06 -0.43 0.07 -0.07 11 6 -0.01 0.01 0.00 -0.05 -0.06 -0.03 -0.07 -0.03 -0.02 12 1 0.06 0.00 0.00 0.39 0.04 0.06 0.43 0.07 0.07 13 6 0.02 -0.01 0.00 0.00 0.01 0.04 -0.02 0.00 -0.03 14 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.02 0.01 0.00 0.00 -0.01 0.04 0.02 0.00 0.03 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 -0.02 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 18 6 0.04 0.02 0.01 -0.01 0.00 -0.03 -0.05 0.01 0.00 19 1 0.08 0.04 -0.04 -0.24 -0.31 0.11 0.02 0.16 0.00 20 1 -0.27 -0.37 0.13 0.19 0.16 -0.08 0.00 -0.02 0.02 21 6 0.04 -0.02 0.01 -0.01 0.00 -0.03 0.05 0.01 0.00 22 1 -0.27 0.37 0.13 0.19 -0.16 -0.08 0.00 -0.01 -0.02 23 1 0.08 -0.04 -0.04 -0.24 0.31 0.11 -0.02 0.16 0.00 40 41 42 A A A Frequencies -- 1389.6827 1411.0730 1414.8012 Red. masses -- 1.2982 1.3107 1.4144 Frc consts -- 1.4772 1.5376 1.6681 IR Inten -- 2.4548 0.0121 3.9627 Raman Activ -- 12.9573 3.9082 0.9418 Depolar (P) -- 0.7500 0.7500 0.5187 Depolar (U) -- 0.8571 0.8571 0.6831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.02 0.07 0.00 0.00 0.01 0.02 -0.04 2 1 0.27 0.02 0.29 -0.23 0.01 0.16 -0.09 0.02 -0.02 3 6 0.06 0.01 0.02 -0.07 0.00 0.01 0.01 -0.02 -0.04 4 1 -0.27 0.02 -0.29 0.23 0.01 -0.16 -0.08 -0.02 -0.02 5 6 0.01 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.00 0.01 6 1 -0.01 -0.05 -0.01 0.01 -0.01 0.01 -0.01 0.05 0.04 7 6 -0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 8 1 0.01 -0.05 0.01 -0.01 0.00 -0.01 -0.01 -0.05 0.04 9 6 0.06 -0.02 0.05 -0.05 0.03 -0.03 -0.06 -0.08 0.00 10 1 -0.17 0.35 -0.12 0.16 -0.21 0.09 0.54 0.26 -0.10 11 6 -0.06 -0.02 -0.05 0.05 0.03 0.03 -0.06 0.08 0.00 12 1 0.16 0.35 0.12 -0.17 -0.21 -0.08 0.54 -0.27 -0.10 13 6 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.03 0.02 0.05 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 15 6 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.03 -0.02 0.05 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 6 0.04 0.00 0.03 -0.02 -0.01 0.06 -0.01 -0.03 0.02 19 1 -0.09 -0.28 0.02 -0.12 -0.28 0.03 0.19 0.22 -0.10 20 1 0.06 0.26 -0.07 0.19 0.44 -0.09 0.00 0.02 0.00 21 6 -0.04 0.00 -0.03 0.02 -0.01 -0.06 -0.01 0.03 0.02 22 1 -0.06 0.26 0.07 -0.19 0.44 0.09 -0.01 -0.01 0.00 23 1 0.09 -0.28 -0.02 0.12 -0.28 -0.03 0.19 -0.22 -0.10 43 44 45 A A A Frequencies -- 1456.8463 1484.6349 1490.1632 Red. masses -- 1.4608 1.3057 1.3650 Frc consts -- 1.8267 1.6956 1.7858 IR Inten -- 0.3228 0.0564 3.4517 Raman Activ -- 1.5002 0.2884 3.9815 Depolar (P) -- 0.7500 0.7500 0.7357 Depolar (U) -- 0.8571 0.8571 0.8477 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.02 0.01 -0.01 0.10 -0.07 0.01 -0.03 2 1 -0.23 0.02 -0.03 -0.11 -0.03 -0.51 0.47 0.00 0.14 3 6 -0.04 0.01 0.02 -0.01 -0.01 -0.10 -0.07 -0.01 -0.04 4 1 0.23 0.02 0.03 0.10 -0.03 0.51 0.47 0.00 0.15 5 6 0.00 0.00 0.00 0.00 0.04 0.01 0.00 0.01 0.01 6 1 0.00 0.00 0.00 0.02 -0.22 -0.18 -0.02 0.02 0.01 7 6 0.00 0.00 0.00 0.00 0.04 -0.01 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 -0.02 -0.22 0.18 -0.02 -0.03 0.01 9 6 -0.09 -0.07 0.06 0.01 -0.03 -0.01 0.00 0.07 0.01 10 1 0.37 0.50 -0.14 -0.17 0.11 -0.08 0.03 -0.17 0.11 11 6 0.09 -0.07 -0.06 -0.01 -0.03 0.01 0.00 -0.07 0.01 12 1 -0.37 0.50 0.14 0.17 0.11 0.08 0.03 0.17 0.11 13 6 0.02 -0.01 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 14 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 16 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.00 0.01 0.02 0.01 -0.01 -0.01 -0.07 0.02 19 1 0.04 0.07 -0.03 -0.14 -0.21 0.08 0.26 0.29 -0.13 20 1 -0.02 -0.03 0.02 0.07 0.10 -0.04 0.10 0.15 -0.06 21 6 0.01 0.00 -0.01 -0.02 0.01 0.01 -0.01 0.07 0.02 22 1 0.02 -0.03 -0.02 -0.08 0.10 0.04 0.09 -0.14 -0.05 23 1 -0.04 0.07 0.03 0.13 -0.20 -0.08 0.25 -0.29 -0.12 46 47 48 A A A Frequencies -- 1492.9366 1516.7851 1536.9715 Red. masses -- 1.3413 1.4887 1.5505 Frc consts -- 1.7614 2.0179 2.1580 IR Inten -- 0.2553 2.8266 4.8227 Raman Activ -- 0.0235 0.4425 0.3075 Depolar (P) -- 0.7496 0.5987 0.7500 Depolar (U) -- 0.8569 0.7490 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.02 -0.04 -0.11 -0.01 0.04 0.06 2 1 -0.17 0.00 0.08 -0.05 -0.02 0.47 0.03 0.04 -0.18 3 6 -0.02 -0.01 -0.01 0.02 0.04 -0.11 0.01 0.04 -0.06 4 1 0.18 0.00 -0.08 -0.05 0.02 0.47 -0.03 0.04 0.18 5 6 0.00 -0.03 -0.05 0.00 0.01 0.02 0.01 -0.06 -0.11 6 1 -0.02 0.25 0.15 0.00 0.03 0.04 -0.03 0.49 0.26 7 6 0.00 -0.03 0.05 0.00 -0.01 0.02 -0.01 -0.06 0.11 8 1 0.02 0.25 -0.14 0.00 -0.02 0.03 0.03 0.49 -0.26 9 6 0.00 0.00 0.00 -0.03 0.05 0.01 0.01 -0.02 0.00 10 1 -0.02 0.00 -0.01 0.21 -0.16 0.12 -0.12 0.09 -0.05 11 6 0.00 0.00 0.00 -0.03 -0.05 0.01 -0.01 -0.02 0.00 12 1 0.02 0.01 0.01 0.21 0.16 0.12 0.12 0.09 0.05 13 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.06 0.08 -0.03 0.02 0.06 0.01 -0.03 -0.05 0.01 19 1 -0.25 -0.40 0.12 -0.05 -0.12 0.00 0.06 0.14 0.00 20 1 -0.19 -0.28 0.09 -0.23 -0.29 0.12 0.13 0.24 -0.08 21 6 -0.07 0.08 0.03 0.02 -0.06 0.01 0.03 -0.05 -0.01 22 1 0.19 -0.29 -0.09 -0.23 0.29 0.12 -0.13 0.24 0.08 23 1 0.26 -0.40 -0.13 -0.06 0.12 0.00 -0.06 0.14 0.00 49 50 51 A A A Frequencies -- 1650.4147 1670.6907 1832.6283 Red. masses -- 1.0759 1.0875 5.4593 Frc consts -- 1.7267 1.7885 10.8029 IR Inten -- 2.9039 5.9647 0.0135 Raman Activ -- 17.3935 11.6650 13.1444 Depolar (P) -- 0.7500 0.6367 0.1961 Depolar (U) -- 0.8571 0.7781 0.3279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.05 0.00 2 1 0.01 0.01 -0.01 0.01 -0.01 0.02 0.02 -0.07 -0.29 3 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.05 0.00 4 1 -0.01 0.01 0.01 0.01 0.01 0.02 0.02 0.07 -0.29 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.44 0.05 6 1 0.00 0.02 0.01 0.00 0.00 0.01 0.04 -0.13 -0.43 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.44 0.05 8 1 0.00 0.02 -0.01 0.00 0.00 0.01 0.04 0.13 -0.43 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 10 1 -0.02 0.01 0.00 0.02 0.00 0.00 0.04 -0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 12 1 0.02 0.01 0.00 0.02 0.00 0.00 0.04 0.01 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.04 0.03 0.02 0.05 -0.03 -0.02 0.01 0.01 0.00 19 1 0.16 -0.23 -0.41 -0.15 0.23 0.41 -0.02 0.00 0.04 20 1 0.43 -0.22 0.14 -0.42 0.23 -0.14 -0.06 0.00 0.00 21 6 0.04 0.03 -0.02 0.05 0.03 -0.02 0.01 -0.01 0.00 22 1 -0.43 -0.23 -0.14 -0.42 -0.23 -0.14 -0.06 0.00 0.00 23 1 -0.16 -0.23 0.41 -0.15 -0.23 0.41 -0.02 0.00 0.04 52 53 54 A A A Frequencies -- 1988.4973 2079.3986 3215.5866 Red. masses -- 13.0844 12.7980 1.0639 Frc consts -- 30.4827 32.6039 6.4815 IR Inten -- 542.7477 136.7400 21.0519 Raman Activ -- 8.0047 16.5262 35.6442 Depolar (P) -- 0.7500 0.2226 0.7500 Depolar (U) -- 0.8571 0.3641 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 1 0.03 0.01 0.00 -0.03 -0.01 0.00 0.00 0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 1 -0.03 0.01 0.00 -0.03 0.01 0.00 0.00 0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 6 -0.02 -0.04 0.01 0.04 0.03 -0.01 0.00 0.00 0.00 10 1 0.04 0.04 -0.01 -0.07 -0.05 -0.01 0.00 0.01 0.02 11 6 0.02 -0.04 -0.01 0.04 -0.03 -0.01 0.00 0.00 0.00 12 1 -0.04 0.04 0.01 -0.07 0.05 -0.01 0.00 0.01 -0.02 13 6 0.26 0.51 -0.13 -0.22 -0.55 0.11 0.00 0.00 0.00 14 8 -0.15 -0.35 0.08 0.13 0.32 -0.07 0.00 0.00 0.00 15 6 -0.26 0.51 0.13 -0.22 0.55 0.11 0.00 0.00 0.00 16 8 0.15 -0.35 -0.08 0.13 -0.32 -0.07 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.04 19 1 0.01 0.01 0.00 -0.02 -0.02 0.01 0.22 -0.09 0.17 20 1 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.22 -0.60 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.04 22 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 -0.22 0.60 23 1 -0.01 0.01 0.00 -0.02 0.02 0.01 -0.22 -0.09 -0.17 55 56 57 A A A Frequencies -- 3232.0735 3260.6571 3263.2940 Red. masses -- 1.0625 1.0975 1.0882 Frc consts -- 6.5393 6.8749 6.8277 IR Inten -- 40.9261 1.9750 0.7765 Raman Activ -- 117.6778 17.8863 62.5632 Depolar (P) -- 0.0798 0.7500 0.7500 Depolar (U) -- 0.1478 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 1 0.00 -0.08 0.00 0.00 -0.09 0.00 0.00 -0.07 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 4 1 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.07 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 -0.05 10 1 0.00 -0.01 -0.03 -0.03 0.12 0.28 -0.05 0.24 0.58 11 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.02 0.05 12 1 0.00 0.01 -0.03 0.03 0.12 -0.28 0.05 0.24 -0.58 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.03 -0.03 -0.03 0.04 -0.01 0.04 -0.02 0.00 -0.02 19 1 -0.26 0.11 -0.19 -0.45 0.20 -0.31 0.22 -0.09 0.15 20 1 -0.04 0.21 0.57 0.03 -0.09 -0.23 -0.02 0.05 0.12 21 6 0.03 0.03 -0.03 -0.04 -0.01 -0.04 0.02 0.00 0.02 22 1 -0.04 -0.21 0.57 -0.03 -0.09 0.23 0.02 0.05 -0.12 23 1 -0.26 -0.11 -0.20 0.45 0.20 0.31 -0.21 -0.09 -0.15 58 59 60 A A A Frequencies -- 3275.7983 3284.0432 3289.1156 Red. masses -- 1.0861 1.1016 1.0865 Frc consts -- 6.8667 7.0000 6.9253 IR Inten -- 0.0789 35.3740 24.0880 Raman Activ -- 71.4739 113.1858 1.4997 Depolar (P) -- 0.3202 0.7433 0.7385 Depolar (U) -- 0.4850 0.8528 0.8496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 2 1 -0.01 -0.23 0.01 0.00 0.04 0.00 0.02 0.69 -0.03 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 4 1 -0.01 0.23 0.01 0.00 -0.03 0.00 -0.02 0.70 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.04 9 6 0.00 -0.02 -0.05 0.00 -0.01 -0.02 0.00 0.00 -0.01 10 1 -0.05 0.25 0.59 -0.02 0.08 0.19 -0.01 0.04 0.09 11 6 0.00 0.02 -0.05 0.00 0.01 -0.02 0.00 0.00 0.01 12 1 -0.05 -0.25 0.59 -0.02 -0.08 0.19 0.01 0.04 -0.09 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.00 0.01 -0.04 0.01 -0.05 0.00 0.00 0.00 19 1 -0.12 0.06 -0.08 0.45 -0.20 0.31 -0.05 0.02 -0.03 20 1 0.01 -0.03 -0.08 -0.03 0.12 0.31 0.00 0.01 0.03 21 6 0.01 0.00 0.01 -0.04 -0.01 -0.05 0.00 0.00 0.00 22 1 0.01 0.03 -0.08 -0.03 -0.12 0.31 0.00 0.01 -0.03 23 1 -0.12 -0.06 -0.08 0.45 0.20 0.31 0.05 0.02 0.03 61 62 63 A A A Frequencies -- 3292.8101 3370.8246 3397.2367 Red. masses -- 1.0877 1.0860 1.1043 Frc consts -- 6.9484 7.2705 7.5091 IR Inten -- 2.3029 1.0376 9.7831 Raman Activ -- 180.7354 62.9855 129.0771 Depolar (P) -- 0.1670 0.7500 0.1468 Depolar (U) -- 0.2862 0.8571 0.2561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 0.66 -0.02 0.00 0.06 0.00 0.00 -0.05 0.00 3 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.02 -0.65 -0.02 0.00 0.06 0.00 0.00 0.05 0.00 5 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 6 1 0.00 -0.03 0.04 0.06 0.40 -0.58 -0.06 -0.40 0.57 7 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 8 1 0.00 0.03 0.04 -0.06 0.40 0.58 -0.06 0.40 0.57 9 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.08 0.20 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.08 0.19 0.00 0.00 0.00 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.10 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 -0.10 -0.04 -0.07 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1395.773871968.868442671.39988 X 0.99996 0.00000 -0.00923 Y 0.00000 1.00000 0.00001 Z 0.00923 -0.00001 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06205 0.04399 0.03242 Rotational constants (GHZ): 1.29300 0.91664 0.67558 Zero-point vibrational energy 525575.0 (Joules/Mol) 125.61543 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.78 217.80 244.98 282.46 370.69 (Kelvin) 493.61 592.92 600.16 689.97 813.76 929.47 931.49 978.02 1000.20 1040.39 1090.20 1202.31 1216.28 1251.92 1295.66 1323.39 1336.42 1390.99 1444.48 1455.85 1540.55 1558.87 1600.97 1613.17 1657.88 1671.44 1731.70 1753.73 1832.53 1850.99 1894.10 1916.44 1965.14 1996.54 1999.44 2030.22 2035.58 2096.07 2136.06 2144.01 2148.00 2182.31 2211.36 2374.58 2403.75 2636.74 2861.00 2991.79 4626.51 4650.23 4691.35 4695.15 4713.14 4725.00 4732.30 4737.61 4849.86 4887.86 Zero-point correction= 0.200181 (Hartree/Particle) Thermal correction to Energy= 0.208956 Thermal correction to Enthalpy= 0.209900 Thermal correction to Gibbs Free Energy= 0.165586 Sum of electronic and zero-point Energies= -605.521140 Sum of electronic and thermal Energies= -605.512365 Sum of electronic and thermal Enthalpies= -605.511421 Sum of electronic and thermal Free Energies= -605.555735 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 131.122 35.277 93.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.374 Vibrational 129.344 29.315 21.454 Vibration 1 0.597 1.973 4.447 Vibration 2 0.619 1.901 2.655 Vibration 3 0.625 1.879 2.432 Vibration 4 0.636 1.845 2.167 Vibration 5 0.667 1.750 1.678 Vibration 6 0.722 1.589 1.198 Vibration 7 0.776 1.444 0.919 Vibration 8 0.780 1.433 0.902 Vibration 9 0.836 1.295 0.711 Vibration 10 0.921 1.106 0.513 Q Log10(Q) Ln(Q) Total Bot 0.685373D-76 -76.164073 -175.374260 Total V=0 0.817653D+16 15.912569 36.640044 Vib (Bot) 0.756623D-90 -90.121121 -207.511549 Vib (Bot) 1 0.342378D+01 0.534506 1.230744 Vib (Bot) 2 0.133892D+01 0.126753 0.291860 Vib (Bot) 3 0.118344D+01 0.073148 0.168429 Vib (Bot) 4 0.101708D+01 0.007354 0.016933 Vib (Bot) 5 0.754751D+00 -0.122197 -0.281368 Vib (Bot) 6 0.540181D+00 -0.267461 -0.615851 Vib (Bot) 7 0.428643D+00 -0.367904 -0.847131 Vib (Bot) 8 0.421864D+00 -0.374827 -0.863072 Vib (Bot) 9 0.348891D+00 -0.457310 -1.052995 Vib (Bot) 10 0.273297D+00 -0.563365 -1.297197 Vib (V=0) 0.902654D+02 1.955521 4.502755 Vib (V=0) 1 0.396009D+01 0.597706 1.376268 Vib (V=0) 2 0.192923D+01 0.285384 0.657120 Vib (V=0) 3 0.178473D+01 0.251573 0.579269 Vib (V=0) 4 0.163333D+01 0.213075 0.490623 Vib (V=0) 5 0.140534D+01 0.147783 0.340282 Vib (V=0) 6 0.123607D+01 0.092042 0.211935 Vib (V=0) 7 0.115859D+01 0.063928 0.147200 Vib (V=0) 8 0.115419D+01 0.062279 0.143402 Vib (V=0) 9 0.110969D+01 0.045203 0.104083 Vib (V=0) 10 0.106982D+01 0.029309 0.067487 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.969911D+06 5.986732 13.784959 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018850 0.000052082 0.000086317 2 1 0.000001574 0.000006239 -0.000007926 3 6 0.000001485 0.000007633 0.000065186 4 1 -0.000000625 0.000003180 -0.000001294 5 6 -0.000013974 -0.000098629 -0.000091637 6 1 0.000011854 0.000021006 0.000028954 7 6 -0.000016708 -0.000000585 -0.000034569 8 1 0.000008971 0.000016053 0.000014569 9 6 -0.000066493 0.000022485 0.000003865 10 1 0.000011711 0.000009941 0.000004265 11 6 0.000039613 -0.000090942 0.000031747 12 1 0.000011010 0.000015651 0.000004909 13 6 0.000005388 0.000046462 -0.000030420 14 8 -0.000047592 0.000015428 -0.000002603 15 6 0.000005733 -0.000002340 -0.000020430 16 8 0.000038096 -0.000023457 0.000009081 17 8 0.000000952 -0.000005091 -0.000044611 18 6 0.000052565 -0.000016820 -0.000015442 19 1 -0.000015788 0.000003626 0.000024984 20 1 -0.000016188 0.000013701 -0.000003167 21 6 -0.000057015 0.000009846 -0.000032486 22 1 0.000016735 0.000000844 0.000017181 23 1 0.000009846 -0.000006313 -0.000006472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098629 RMS 0.000032551 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076667 RMS 0.000014954 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00208 0.00418 0.00688 0.01418 0.01687 Eigenvalues --- 0.01989 0.02238 0.02838 0.02871 0.03386 Eigenvalues --- 0.04059 0.04343 0.04697 0.04711 0.04870 Eigenvalues --- 0.04986 0.05125 0.05282 0.05512 0.05646 Eigenvalues --- 0.05943 0.06256 0.07823 0.08221 0.09161 Eigenvalues --- 0.09211 0.09755 0.10240 0.11182 0.11818 Eigenvalues --- 0.12697 0.13037 0.13603 0.17123 0.19409 Eigenvalues --- 0.19782 0.22244 0.23262 0.23424 0.25165 Eigenvalues --- 0.25351 0.26631 0.27015 0.27418 0.27734 Eigenvalues --- 0.28164 0.32565 0.33704 0.36728 0.37095 Eigenvalues --- 0.37772 0.37856 0.38004 0.38058 0.38114 Eigenvalues --- 0.38339 0.38461 0.40306 0.40412 0.41098 Eigenvalues --- 0.62373 1.03441 1.04958 Angle between quadratic step and forces= 70.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042070 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04044 0.00000 0.00000 0.00001 0.00001 2.04045 R2 2.86158 0.00001 0.00000 0.00001 0.00001 2.86159 R3 2.92992 -0.00003 0.00000 -0.00018 -0.00018 2.92974 R4 2.93312 0.00000 0.00000 0.00008 0.00008 2.93320 R5 2.04045 0.00000 0.00000 -0.00001 -0.00001 2.04045 R6 2.86169 -0.00001 0.00000 -0.00010 -0.00010 2.86159 R7 2.92985 -0.00001 0.00000 -0.00010 -0.00010 2.92974 R8 2.93300 0.00002 0.00000 0.00021 0.00021 2.93320 R9 2.02385 0.00000 0.00000 0.00000 0.00000 2.02386 R10 2.49359 -0.00001 0.00000 -0.00004 -0.00004 2.49355 R11 2.02387 0.00000 0.00000 -0.00001 -0.00001 2.02386 R12 2.04427 0.00001 0.00000 0.00003 0.00003 2.04430 R13 2.90039 0.00008 0.00000 0.00026 0.00026 2.90066 R14 2.86779 -0.00003 0.00000 -0.00014 -0.00014 2.86765 R15 2.04426 0.00001 0.00000 0.00004 0.00004 2.04430 R16 2.86777 -0.00003 0.00000 -0.00012 -0.00012 2.86765 R17 2.24754 0.00004 0.00000 0.00004 0.00004 2.24758 R18 2.61092 0.00002 0.00000 0.00004 0.00004 2.61096 R19 2.24754 0.00004 0.00000 0.00003 0.00003 2.24758 R20 2.61088 0.00003 0.00000 0.00008 0.00008 2.61096 R21 2.04390 0.00000 0.00000 0.00001 0.00001 2.04390 R22 2.04855 0.00001 0.00000 0.00001 0.00001 2.04856 R23 2.95022 -0.00001 0.00000 -0.00009 -0.00009 2.95013 R24 2.04854 0.00001 0.00000 0.00002 0.00002 2.04856 R25 2.04390 0.00001 0.00000 0.00001 0.00001 2.04390 A1 1.96373 0.00001 0.00000 0.00007 0.00007 1.96380 A2 1.91571 -0.00001 0.00000 0.00002 0.00002 1.91574 A3 1.94934 0.00000 0.00000 -0.00008 -0.00008 1.94927 A4 1.88171 0.00003 0.00000 0.00029 0.00029 1.88200 A5 1.88610 -0.00003 0.00000 -0.00032 -0.00032 1.88578 A6 1.86326 0.00000 0.00000 0.00002 0.00002 1.86327 A7 1.96375 0.00000 0.00000 0.00006 0.00006 1.96380 A8 1.91569 -0.00001 0.00000 0.00005 0.00005 1.91574 A9 1.94932 0.00001 0.00000 -0.00005 -0.00005 1.94927 A10 1.88191 0.00002 0.00000 0.00010 0.00010 1.88200 A11 1.88571 -0.00002 0.00000 0.00007 0.00007 1.88578 A12 1.86351 -0.00001 0.00000 -0.00023 -0.00023 1.86327 A13 2.11328 0.00000 0.00000 -0.00002 -0.00002 2.11326 A14 2.00270 0.00000 0.00000 0.00003 0.00003 2.00273 A15 2.16720 0.00000 0.00000 -0.00001 -0.00001 2.16719 A16 2.00270 0.00001 0.00000 0.00003 0.00003 2.00273 A17 2.11328 0.00000 0.00000 -0.00002 -0.00002 2.11326 A18 2.16720 0.00000 0.00000 -0.00001 -0.00001 2.16719 A19 1.92029 0.00001 0.00000 0.00005 0.00005 1.92034 A20 1.91707 -0.00001 0.00000 0.00001 0.00001 1.91708 A21 1.92510 0.00000 0.00000 0.00003 0.00003 1.92513 A22 1.97196 0.00000 0.00000 -0.00012 -0.00012 1.97184 A23 1.90132 -0.00002 0.00000 -0.00005 -0.00005 1.90127 A24 1.82600 0.00002 0.00000 0.00007 0.00007 1.82608 A25 1.91713 -0.00001 0.00000 -0.00005 -0.00005 1.91708 A26 1.92027 0.00001 0.00000 0.00007 0.00007 1.92034 A27 1.92472 0.00001 0.00000 0.00040 0.00040 1.92513 A28 1.97202 0.00000 0.00000 -0.00018 -0.00018 1.97184 A29 1.82612 0.00000 0.00000 -0.00005 -0.00005 1.82608 A30 1.90147 -0.00001 0.00000 -0.00019 -0.00019 1.90127 A31 2.24764 0.00000 0.00000 0.00001 0.00001 2.24765 A32 1.90170 -0.00004 0.00000 -0.00011 -0.00011 1.90158 A33 2.13376 0.00004 0.00000 0.00010 0.00010 2.13386 A34 2.24764 -0.00001 0.00000 0.00001 0.00001 2.24765 A35 1.90164 -0.00003 0.00000 -0.00005 -0.00005 1.90158 A36 2.13381 0.00003 0.00000 0.00004 0.00004 2.13386 A37 1.96823 0.00005 0.00000 0.00013 0.00013 1.96836 A38 1.90191 -0.00002 0.00000 -0.00035 -0.00035 1.90156 A39 1.91196 -0.00001 0.00000 0.00007 0.00007 1.91203 A40 1.90773 0.00001 0.00000 -0.00002 -0.00002 1.90771 A41 1.88213 0.00000 0.00000 0.00005 0.00005 1.88219 A42 1.92764 0.00000 0.00000 0.00001 0.00001 1.92765 A43 1.93208 0.00001 0.00000 0.00023 0.00023 1.93231 A44 1.90766 0.00000 0.00000 0.00005 0.00005 1.90771 A45 1.91234 -0.00001 0.00000 -0.00031 -0.00031 1.91203 A46 1.90146 0.00000 0.00000 0.00010 0.00010 1.90156 A47 1.93224 0.00001 0.00000 0.00007 0.00007 1.93231 A48 1.92753 0.00001 0.00000 0.00012 0.00012 1.92765 A49 1.88222 0.00000 0.00000 -0.00003 -0.00003 1.88219 D1 0.03014 -0.00002 0.00000 -0.00092 -0.00092 0.02923 D2 -3.11452 0.00000 0.00000 0.00003 0.00003 -3.11449 D3 2.14502 -0.00001 0.00000 -0.00065 -0.00065 2.14438 D4 -0.99964 0.00002 0.00000 0.00030 0.00030 -0.99933 D5 -2.13023 -0.00001 0.00000 -0.00064 -0.00064 -2.13087 D6 1.00830 0.00002 0.00000 0.00031 0.00031 1.00861 D7 -1.00907 0.00000 0.00000 -0.00031 -0.00031 -1.00938 D8 3.09274 0.00000 0.00000 -0.00020 -0.00020 3.09254 D9 1.08892 -0.00001 0.00000 -0.00031 -0.00031 1.08861 D10 3.12955 -0.00002 0.00000 -0.00059 -0.00059 3.12895 D11 0.94817 -0.00002 0.00000 -0.00049 -0.00049 0.94769 D12 -1.05564 -0.00004 0.00000 -0.00060 -0.00060 -1.05624 D13 1.10658 0.00000 0.00000 -0.00038 -0.00038 1.10620 D14 -1.07480 -0.00001 0.00000 -0.00027 -0.00027 -1.07507 D15 -3.07861 -0.00002 0.00000 -0.00038 -0.00038 -3.07900 D16 -1.01155 0.00000 0.00000 -0.00069 -0.00069 -1.01224 D17 1.04377 -0.00001 0.00000 -0.00079 -0.00079 1.04299 D18 -3.11964 0.00000 0.00000 -0.00047 -0.00047 -3.12011 D19 1.15747 0.00000 0.00000 -0.00087 -0.00087 1.15660 D20 -3.07039 -0.00002 0.00000 -0.00097 -0.00097 -3.07136 D21 -0.95062 0.00000 0.00000 -0.00065 -0.00065 -0.95128 D22 -3.10569 0.00002 0.00000 -0.00068 -0.00068 -3.10637 D23 -1.05036 0.00000 0.00000 -0.00078 -0.00078 -1.05114 D24 1.06941 0.00002 0.00000 -0.00046 -0.00046 1.06895 D25 3.11431 0.00000 0.00000 0.00018 0.00018 3.11449 D26 -0.02995 0.00001 0.00000 0.00073 0.00073 -0.02923 D27 0.99932 -0.00001 0.00000 0.00001 0.00001 0.99933 D28 -2.14494 0.00000 0.00000 0.00056 0.00056 -2.14438 D29 -1.00881 0.00000 0.00000 0.00020 0.00020 -1.00861 D30 2.13012 0.00001 0.00000 0.00075 0.00075 2.13087 D31 -3.09220 0.00000 0.00000 -0.00034 -0.00034 -3.09254 D32 1.00950 0.00000 0.00000 -0.00012 -0.00012 1.00938 D33 -1.08842 0.00000 0.00000 -0.00019 -0.00019 -1.08861 D34 -0.94751 0.00001 0.00000 -0.00018 -0.00018 -0.94769 D35 -3.12899 0.00001 0.00000 0.00004 0.00004 -3.12895 D36 1.05627 0.00001 0.00000 -0.00003 -0.00003 1.05624 D37 1.07523 0.00000 0.00000 -0.00016 -0.00016 1.07507 D38 -1.10625 0.00000 0.00000 0.00005 0.00005 -1.10620 D39 3.07901 0.00000 0.00000 -0.00001 -0.00001 3.07900 D40 3.12061 0.00000 0.00000 -0.00049 -0.00049 3.12011 D41 -1.04242 0.00001 0.00000 -0.00057 -0.00057 -1.04299 D42 1.01297 0.00000 0.00000 -0.00073 -0.00073 1.01224 D43 0.95186 0.00001 0.00000 -0.00058 -0.00058 0.95128 D44 3.07202 0.00001 0.00000 -0.00066 -0.00066 3.07136 D45 -1.15578 0.00000 0.00000 -0.00082 -0.00082 -1.15660 D46 -1.06834 -0.00001 0.00000 -0.00061 -0.00061 -1.06895 D47 1.05182 0.00000 0.00000 -0.00069 -0.00069 1.05114 D48 3.10721 -0.00001 0.00000 -0.00085 -0.00085 3.10636 D49 0.00011 -0.00001 0.00000 -0.00011 -0.00011 0.00000 D50 -3.13872 -0.00002 0.00000 -0.00068 -0.00068 -3.13940 D51 3.13853 0.00002 0.00000 0.00087 0.00087 3.13940 D52 -0.00030 0.00001 0.00000 0.00030 0.00030 0.00000 D53 -0.00040 0.00000 0.00000 0.00040 0.00040 0.00000 D54 2.15100 0.00001 0.00000 0.00032 0.00032 2.15132 D55 -2.06616 -0.00001 0.00000 -0.00003 -0.00003 -2.06619 D56 -2.15172 0.00000 0.00000 0.00040 0.00040 -2.15132 D57 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D58 2.06570 -0.00001 0.00000 -0.00002 -0.00002 2.06568 D59 2.06572 0.00000 0.00000 0.00047 0.00047 2.06619 D60 -2.06608 0.00001 0.00000 0.00040 0.00040 -2.06568 D61 -0.00005 -0.00001 0.00000 0.00005 0.00005 0.00000 D62 -1.04119 0.00001 0.00000 0.00047 0.00047 -1.04072 D63 2.08631 0.00000 0.00000 0.00017 0.00017 2.08648 D64 1.06819 0.00001 0.00000 0.00052 0.00052 1.06870 D65 -2.08751 0.00000 0.00000 0.00022 0.00022 -2.08728 D66 -3.10183 0.00001 0.00000 0.00040 0.00040 -3.10143 D67 0.02566 0.00000 0.00000 0.00010 0.00010 0.02576 D68 1.04077 0.00001 0.00000 -0.00005 -0.00005 1.04072 D69 -2.08617 0.00001 0.00000 -0.00031 -0.00031 -2.08648 D70 3.10137 0.00001 0.00000 0.00006 0.00006 3.10143 D71 -0.02558 0.00000 0.00000 -0.00019 -0.00019 -0.02576 D72 -1.06843 0.00000 0.00000 -0.00027 -0.00027 -1.06870 D73 2.08780 0.00000 0.00000 -0.00052 -0.00052 2.08728 D74 -0.04481 0.00000 0.00000 -0.00024 -0.00024 -0.04505 D75 3.08379 -0.00001 0.00000 -0.00051 -0.00051 3.08328 D76 0.04477 0.00000 0.00000 0.00028 0.00028 0.04505 D77 -3.08332 0.00000 0.00000 0.00004 0.00004 -3.08328 D78 -0.00081 0.00000 0.00000 0.00081 0.00081 0.00000 D79 -2.10889 0.00001 0.00000 0.00112 0.00112 -2.10777 D80 2.09086 0.00000 0.00000 0.00103 0.00103 2.09190 D81 -2.09314 0.00001 0.00000 0.00125 0.00125 -2.09190 D82 2.08196 0.00002 0.00000 0.00156 0.00156 2.08352 D83 -0.00147 0.00001 0.00000 0.00147 0.00147 0.00000 D84 2.10674 0.00000 0.00000 0.00103 0.00103 2.10777 D85 -0.00134 0.00001 0.00000 0.00134 0.00134 0.00000 D86 -2.08478 0.00000 0.00000 0.00126 0.00126 -2.08352 Item Value Threshold Converged? 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58,0.00003457,-0.00000897,-0.00001605,-0.00001457,0.00006649,-0.000022 49,-0.00000386,-0.00001171,-0.00000994,-0.00000426,-0.00003961,0.00009 094,-0.00003175,-0.00001101,-0.00001565,-0.00000491,-0.00000539,-0.000 04646,0.00003042,0.00004759,-0.00001543,0.00000260,-0.00000573,0.00000 234,0.00002043,-0.00003810,0.00002346,-0.00000908,-0.00000095,0.000005 09,0.00004461,-0.00005257,0.00001682,0.00001544,0.00001579,-0.00000363 ,-0.00002498,0.00001619,-0.00001370,0.00000317,0.00005701,-0.00000985, 0.00003249,-0.00001674,-0.00000084,-0.00001718,-0.00000985,0.00000631, 0.00000647|||@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 14:19:44 2015.