Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4700. 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 24-Oct-2013 ****************************************** %chk=H:\Y3C Physical\DAlder\3_exo_am1.chk Default route: MaxDisk=10GB --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.78065 -0.03815 0.08187 C -1.33312 0.47995 -0.1859 C -3.09421 2.31338 0.02474 C -3.65115 0.94278 0.41092 H -3.05946 -1.06829 0.00457 H -4.59702 0.78199 0.8846 C -1.49372 1.10097 -1.54745 H -1.93961 0.31773 -2.12418 C -2.37199 2.31488 -1.36716 H -3.04028 2.39742 -2.19871 H -3.8596 3.06093 0.04056 H -0.61022 -0.30891 -0.18875 C -1.91492 2.67874 0.91762 H -1.43318 3.48736 0.40874 H -2.16385 2.98439 1.91236 C -1.00367 1.4359 0.99395 H 0.01399 1.7636 1.03737 H -1.23344 0.85836 1.8649 C -0.26802 1.69873 -2.24959 O 0.50905 1.03087 -2.98014 C -1.36269 3.4643 -1.34193 O -1.57318 4.56725 -0.7738 O -0.11997 3.12613 -2.01248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5606 estimate D2E/DX2 ! ! R2 R(1,4) 1.3521 estimate D2E/DX2 ! ! R3 R(1,5) 1.07 estimate D2E/DX2 ! ! R4 R(2,7) 1.5051 estimate D2E/DX2 ! ! R5 R(2,12) 1.07 estimate D2E/DX2 ! ! R6 R(2,16) 1.5538 estimate D2E/DX2 ! ! R7 R(3,4) 1.529 estimate D2E/DX2 ! ! R8 R(3,9) 1.5681 estimate D2E/DX2 ! ! R9 R(3,11) 1.07 estimate D2E/DX2 ! ! R10 R(3,13) 1.5236 estimate D2E/DX2 ! ! R11 R(4,6) 1.07 estimate D2E/DX2 ! ! R12 R(7,8) 1.07 estimate D2E/DX2 ! ! R13 R(7,9) 1.5091 estimate D2E/DX2 ! ! R14 R(7,19) 1.5338 estimate D2E/DX2 ! ! R15 R(9,10) 1.07 estimate D2E/DX2 ! ! R16 R(9,21) 1.5299 estimate D2E/DX2 ! ! R17 R(13,14) 1.07 estimate D2E/DX2 ! ! R18 R(13,15) 1.07 estimate D2E/DX2 ! ! R19 R(13,16) 1.543 estimate D2E/DX2 ! ! R20 R(16,17) 1.07 estimate D2E/DX2 ! ! R21 R(16,18) 1.07 estimate D2E/DX2 ! ! R22 R(19,20) 1.2584 estimate D2E/DX2 ! ! R23 R(19,23) 1.4545 estimate D2E/DX2 ! ! R24 R(21,22) 1.2584 estimate D2E/DX2 ! ! R25 R(21,23) 1.452 estimate D2E/DX2 ! ! A1 A(2,1,4) 113.4566 estimate D2E/DX2 ! ! A2 A(2,1,5) 123.2933 estimate D2E/DX2 ! ! A3 A(4,1,5) 123.2481 estimate D2E/DX2 ! ! A4 A(1,2,7) 101.141 estimate D2E/DX2 ! ! A5 A(1,2,12) 112.4795 estimate D2E/DX2 ! ! A6 A(1,2,16) 105.7014 estimate D2E/DX2 ! ! A7 A(7,2,12) 111.9553 estimate D2E/DX2 ! ! A8 A(7,2,16) 117.1087 estimate D2E/DX2 ! ! A9 A(12,2,16) 108.2009 estimate D2E/DX2 ! ! A10 A(4,3,9) 113.1291 estimate D2E/DX2 ! ! A11 A(4,3,11) 111.222 estimate D2E/DX2 ! ! A12 A(4,3,13) 110.4182 estimate D2E/DX2 ! ! A13 A(9,3,11) 109.9929 estimate D2E/DX2 ! ! A14 A(9,3,13) 99.4076 estimate D2E/DX2 ! ! A15 A(11,3,13) 112.1764 estimate D2E/DX2 ! ! A16 A(1,4,3) 110.7532 estimate D2E/DX2 ! ! A17 A(1,4,6) 124.5988 estimate D2E/DX2 ! ! A18 A(3,4,6) 124.646 estimate D2E/DX2 ! ! A19 A(2,7,8) 103.2989 estimate D2E/DX2 ! ! A20 A(2,7,9) 106.6146 estimate D2E/DX2 ! ! A21 A(2,7,19) 119.3173 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.2477 estimate D2E/DX2 ! ! A23 A(8,7,19) 111.8103 estimate D2E/DX2 ! ! A24 A(9,7,19) 101.9035 estimate D2E/DX2 ! ! A25 A(3,9,7) 111.9196 estimate D2E/DX2 ! ! A26 A(3,9,10) 113.7177 estimate D2E/DX2 ! ! A27 A(3,9,21) 106.8535 estimate D2E/DX2 ! ! A28 A(7,9,10) 109.4326 estimate D2E/DX2 ! ! A29 A(7,9,21) 102.8487 estimate D2E/DX2 ! ! A30 A(10,9,21) 111.5253 estimate D2E/DX2 ! ! A31 A(3,13,14) 104.536 estimate D2E/DX2 ! ! A32 A(3,13,15) 115.6727 estimate D2E/DX2 ! ! A33 A(3,13,16) 107.0344 estimate D2E/DX2 ! ! A34 A(14,13,15) 109.3297 estimate D2E/DX2 ! ! A35 A(14,13,16) 111.4905 estimate D2E/DX2 ! ! A36 A(15,13,16) 108.7533 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.4363 estimate D2E/DX2 ! ! A38 A(2,16,17) 114.89 estimate D2E/DX2 ! ! A39 A(2,16,18) 103.914 estimate D2E/DX2 ! ! A40 A(13,16,17) 108.4815 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.3776 estimate D2E/DX2 ! ! A42 A(17,16,18) 109.6649 estimate D2E/DX2 ! ! A43 A(7,19,20) 123.5299 estimate D2E/DX2 ! ! A44 A(7,19,23) 112.9024 estimate D2E/DX2 ! ! A45 A(20,19,23) 123.5466 estimate D2E/DX2 ! ! A46 A(9,21,22) 123.7527 estimate D2E/DX2 ! ! A47 A(9,21,23) 112.4599 estimate D2E/DX2 ! ! A48 A(22,21,23) 123.7639 estimate D2E/DX2 ! ! A49 A(19,23,21) 102.5167 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -75.5368 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 164.8665 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 46.9969 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 103.9725 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -15.6242 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -133.4938 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 17.1177 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -162.3964 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -162.3919 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 18.094 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -52.4821 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 68.2428 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -177.2734 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 67.4887 estimate D2E/DX2 ! ! D15 D(12,2,7,9) -171.7865 estimate D2E/DX2 ! ! D16 D(12,2,7,19) -57.3027 estimate D2E/DX2 ! ! D17 D(16,2,7,8) -166.7295 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -46.0046 estimate D2E/DX2 ! ! D19 D(16,2,7,19) 68.4792 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -66.504 estimate D2E/DX2 ! ! D21 D(1,2,16,17) 171.1998 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 51.3894 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 45.1741 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -77.1221 estimate D2E/DX2 ! ! D25 D(7,2,16,18) 163.0675 estimate D2E/DX2 ! ! D26 D(12,2,16,13) 172.7974 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 50.5012 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -69.3092 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 40.7964 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -139.6898 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 165.1777 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -15.3085 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -69.6092 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 109.9046 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -42.8439 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 81.8014 estimate D2E/DX2 ! ! D37 D(4,3,9,21) -154.7054 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -167.8923 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -43.247 estimate D2E/DX2 ! ! D40 D(11,3,9,21) 80.2462 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 74.2406 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -161.1141 estimate D2E/DX2 ! ! D43 D(13,3,9,21) -37.6209 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 164.4524 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -75.2801 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 46.0755 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 45.3396 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 165.6071 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -73.0373 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -70.8782 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 49.3893 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 170.745 estimate D2E/DX2 ! ! D53 D(2,7,9,3) -14.4215 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -141.4153 estimate D2E/DX2 ! ! D55 D(2,7,9,21) 99.9295 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 99.0118 estimate D2E/DX2 ! ! D57 D(8,7,9,10) -27.9821 estimate D2E/DX2 ! ! D58 D(8,7,9,21) -146.6372 estimate D2E/DX2 ! ! D59 D(19,7,9,3) -140.2321 estimate D2E/DX2 ! ! D60 D(19,7,9,10) 92.7741 estimate D2E/DX2 ! ! D61 D(19,7,9,21) -25.8811 estimate D2E/DX2 ! ! D62 D(2,7,19,20) 87.621 estimate D2E/DX2 ! ! D63 D(2,7,19,23) -94.0008 estimate D2E/DX2 ! ! D64 D(8,7,19,20) -32.9689 estimate D2E/DX2 ! ! D65 D(8,7,19,23) 145.4093 estimate D2E/DX2 ! ! D66 D(9,7,19,20) -155.4094 estimate D2E/DX2 ! ! D67 D(9,7,19,23) 22.9688 estimate D2E/DX2 ! ! D68 D(3,9,21,22) -36.6976 estimate D2E/DX2 ! ! D69 D(3,9,21,23) 141.5965 estimate D2E/DX2 ! ! D70 D(7,9,21,22) -154.6782 estimate D2E/DX2 ! ! D71 D(7,9,21,23) 23.6159 estimate D2E/DX2 ! ! D72 D(10,9,21,22) 88.1417 estimate D2E/DX2 ! ! D73 D(10,9,21,23) -93.5642 estimate D2E/DX2 ! ! D74 D(3,13,16,2) 18.6921 estimate D2E/DX2 ! ! D75 D(3,13,16,17) 144.7444 estimate D2E/DX2 ! ! D76 D(3,13,16,18) -95.0797 estimate D2E/DX2 ! ! D77 D(14,13,16,2) -95.058 estimate D2E/DX2 ! ! D78 D(14,13,16,17) 30.9943 estimate D2E/DX2 ! ! D79 D(14,13,16,18) 151.1702 estimate D2E/DX2 ! ! D80 D(15,13,16,2) 144.3212 estimate D2E/DX2 ! ! D81 D(15,13,16,17) -89.6265 estimate D2E/DX2 ! ! D82 D(15,13,16,18) 30.5494 estimate D2E/DX2 ! ! D83 D(7,19,23,21) -8.7119 estimate D2E/DX2 ! ! D84 D(20,19,23,21) 169.6661 estimate D2E/DX2 ! ! D85 D(9,21,23,19) -9.445 estimate D2E/DX2 ! ! D86 D(22,21,23,19) 168.8489 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 -2.780648 -0.038153 0.081866 2 6 0 -1.333118 0.479955 -0.185901 3 6 0 -3.094212 2.313381 0.024744 4 6 0 -3.651150 0.942783 0.410922 5 1 0 -3.059464 -1.068292 0.004570 6 1 0 -4.597022 0.781995 0.884601 7 6 0 -1.493722 1.100973 -1.547448 8 1 0 -1.939609 0.317732 -2.124178 9 6 0 -2.371987 2.314882 -1.367164 10 1 0 -3.040282 2.397424 -2.198710 11 1 0 -3.859597 3.060934 0.040564 12 1 0 -0.610217 -0.308909 -0.188754 13 6 0 -1.914917 2.678737 0.917621 14 1 0 -1.433175 3.487357 0.408741 15 1 0 -2.163850 2.984392 1.912361 16 6 0 -1.003668 1.435898 0.993952 17 1 0 0.013988 1.763602 1.037366 18 1 0 -1.233440 0.858359 1.864902 19 6 0 -0.268020 1.698735 -2.249595 20 8 0 0.509046 1.030873 -2.980141 21 6 0 -1.362693 3.464299 -1.341927 22 8 0 -1.573176 4.567247 -0.773796 23 8 0 -0.119972 3.126130 -2.012484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560602 0.000000 3 C 2.373035 2.550937 0.000000 4 C 1.352141 2.437967 1.529003 0.000000 5 H 1.070000 2.326719 3.381912 2.135331 0.000000 6 H 2.148544 3.448228 2.311479 1.070000 2.561659 7 C 2.368217 1.505081 2.550155 2.918001 3.092898 8 H 2.387599 2.037417 3.151760 3.121986 2.776096 9 C 2.793468 2.416939 1.568126 2.584667 3.714855 10 H 3.346711 3.262285 2.225696 3.049479 4.106824 11 H 3.281795 3.618818 1.070000 2.160366 4.206188 12 H 2.203932 1.070000 3.618318 3.342696 2.571546 13 C 2.971442 2.528022 1.523631 2.506947 4.022919 14 H 3.788370 3.067259 2.069956 3.375540 4.854081 15 H 3.587050 3.371205 2.208829 2.938460 4.567936 16 C 2.482415 1.553839 2.465708 2.755402 3.387645 17 H 3.459667 2.226842 3.314901 3.807809 4.304928 18 H 2.525233 2.087802 2.994285 2.822500 3.241479 19 C 3.842627 2.622726 3.679371 4.369826 4.530988 20 O 4.619610 3.391881 4.863912 5.367895 5.103848 21 C 4.037939 3.200560 2.488084 3.829824 5.023591 22 O 4.837340 4.136328 2.833925 4.342611 5.879984 23 O 4.634456 3.436622 3.695533 4.807194 5.504752 6 7 8 9 10 6 H 0.000000 7 C 3.955640 0.000000 8 H 4.041057 1.070000 0.000000 9 C 3.517239 1.509115 2.179135 0.000000 10 H 3.813117 2.120560 2.354178 1.070000 0.000000 11 H 2.539638 3.458409 3.987182 2.179742 2.475050 12 H 4.270454 2.148115 2.430191 3.372947 4.155645 13 C 3.285181 2.956908 3.850649 2.358293 3.325222 14 H 4.189911 3.086287 4.088847 2.325920 3.251084 15 H 3.439066 3.995824 4.843037 3.353632 4.244240 16 C 3.654003 2.609797 3.442240 2.867016 3.907099 17 H 4.716811 3.064886 3.987787 3.431990 4.494718 18 H 3.504355 3.430851 4.087018 3.723440 4.705991 19 C 5.422532 1.533842 2.171890 2.363260 2.859404 20 O 6.408597 2.463454 2.690196 3.542701 3.882760 21 C 4.755320 2.375861 3.293271 1.529860 2.164857 22 O 5.120748 3.552451 4.473945 2.462384 2.981763 23 O 5.825122 2.490925 3.348231 2.479140 3.015610 11 12 13 14 15 11 H 0.000000 12 H 4.686887 0.000000 13 C 2.167276 3.442723 0.000000 14 H 2.490966 3.930127 1.070000 0.000000 15 H 2.526864 4.204081 1.070000 1.745776 0.000000 16 C 3.421406 2.144283 1.543001 2.176105 2.141805 17 H 4.204920 2.487631 2.138337 2.336832 2.645548 18 H 3.882815 2.443036 2.162298 3.011965 2.321192 19 C 4.472118 2.897378 3.701882 3.409326 4.750680 20 O 5.686023 3.292356 4.876844 4.614224 5.907384 21 C 2.882449 4.016607 2.455120 1.752237 3.385639 22 O 2.856551 5.004645 2.558153 1.607531 3.173289 23 O 4.266621 3.919927 3.465184 2.778005 4.427407 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 H 1.070000 1.749388 0.000000 19 C 3.336294 3.299674 4.308985 0.000000 20 O 4.271507 4.113677 5.151744 1.258400 0.000000 21 C 3.114425 3.232438 4.134173 2.267022 3.479759 22 O 3.640690 3.695920 4.564428 3.479911 4.659352 23 O 3.560402 3.343054 4.627820 1.454509 2.392097 21 22 23 21 C 0.000000 22 O 1.258400 0.000000 23 O 1.452020 2.392273 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 -1.940718 -1.488865 -0.310445 2 6 0 -0.659626 -1.321282 0.564883 3 6 0 -1.432217 0.810378 -0.604052 4 6 0 -2.458984 -0.314838 -0.736295 5 1 0 -2.363410 -2.440464 -0.556799 6 1 0 -3.454710 -0.189219 -1.107305 7 6 0 0.368204 -0.991668 -0.484016 8 1 0 0.257392 -1.783833 -1.194717 9 6 0 0.015899 0.374741 -1.019025 10 1 0 0.186443 0.398386 -2.075082 11 1 0 -1.728982 1.673179 -1.162983 12 1 0 -0.411514 -2.212904 1.101865 13 6 0 -1.183965 1.133603 0.864058 14 1 0 -0.281101 1.707830 0.863677 15 1 0 -1.956628 1.688835 1.353557 16 6 0 -0.998384 -0.211015 1.597824 17 1 0 -0.270671 -0.077945 2.370887 18 1 0 -1.924540 -0.532410 2.026591 19 6 0 1.831929 -0.800531 -0.067307 20 8 0 2.660399 -1.744241 0.014062 21 6 0 0.986121 1.292712 -0.273055 22 8 0 0.765986 2.512074 -0.053359 23 8 0 2.170885 0.590809 0.187408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3065078 0.9181602 0.6755789 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.2267965262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.374807405016E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9992 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.60214 -1.45194 -1.43515 -1.36830 -1.22832 Alpha occ. eigenvalues -- -1.20507 -1.17934 -0.96045 -0.91243 -0.87210 Alpha occ. eigenvalues -- -0.83063 -0.80668 -0.70909 -0.67844 -0.66929 Alpha occ. eigenvalues -- -0.65704 -0.63293 -0.60216 -0.58637 -0.57567 Alpha occ. eigenvalues -- -0.55862 -0.55458 -0.52288 -0.51618 -0.50891 Alpha occ. eigenvalues -- -0.50317 -0.48021 -0.46362 -0.45225 -0.44243 Alpha occ. eigenvalues -- -0.43634 -0.42335 -0.41104 -0.37779 Alpha virt. eigenvalues -- -0.00529 0.01106 0.01613 0.03388 0.06370 Alpha virt. eigenvalues -- 0.08433 0.09556 0.10272 0.11466 0.11839 Alpha virt. eigenvalues -- 0.12218 0.12798 0.13215 0.13584 0.14266 Alpha virt. eigenvalues -- 0.14717 0.15361 0.15848 0.16342 0.16454 Alpha virt. eigenvalues -- 0.16589 0.17086 0.17851 0.18074 0.18433 Alpha virt. eigenvalues -- 0.19357 0.20208 0.20681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.185002 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.068149 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.056538 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.152305 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856394 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847196 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.129021 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854271 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.138722 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861718 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.881366 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884346 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.224166 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.864591 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897010 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.158523 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.902179 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.905727 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.706969 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.257739 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.688983 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.270041 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.209044 Mulliken charges: 1 1 C -0.185002 2 C -0.068149 3 C -0.056538 4 C -0.152305 5 H 0.143606 6 H 0.152804 7 C -0.129021 8 H 0.145729 9 C -0.138722 10 H 0.138282 11 H 0.118634 12 H 0.115654 13 C -0.224166 14 H 0.135409 15 H 0.102990 16 C -0.158523 17 H 0.097821 18 H 0.094273 19 C 0.293031 20 O -0.257739 21 C 0.311017 22 O -0.270041 23 O -0.209044 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041396 2 C 0.047505 3 C 0.062097 4 C 0.000499 7 C 0.016708 9 C -0.000440 13 C 0.014233 16 C 0.033570 19 C 0.293031 20 O -0.257739 21 C 0.311017 22 O -0.270041 23 O -0.209044 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7982 Y= -1.4094 Z= -1.3631 Tot= 4.2744 N-N= 4.772267965262D+02 E-N=-8.559446367811D+02 KE=-4.735411385499D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015945457 0.024132990 0.015583560 2 6 -0.033078958 -0.000980703 0.024611031 3 6 0.007105548 -0.026592628 0.004224032 4 6 0.042204614 0.011323018 -0.032262769 5 1 0.005507280 -0.017370649 0.003649389 6 1 -0.016428291 0.004655038 0.000632011 7 6 0.030956216 0.033843888 0.004564099 8 1 -0.012101978 -0.022050161 -0.033527308 9 6 -0.002339995 0.008335978 0.021500707 10 1 -0.024809946 0.008545119 -0.022645179 11 1 -0.023643694 0.022947124 -0.000116941 12 1 0.020667658 -0.027072944 -0.001556218 13 6 -0.008102776 -0.065925472 0.027927754 14 1 0.030977892 0.007435916 0.049014538 15 1 -0.014058864 0.008800716 0.029573295 16 6 -0.032704068 0.009462655 -0.039922632 17 1 0.032859925 0.005278538 -0.004227549 18 1 -0.005195709 -0.015808628 0.033976249 19 6 0.044107312 -0.031396085 -0.025793950 20 8 -0.039297209 0.063578936 0.045639960 21 6 0.004250055 0.053098389 -0.030566262 22 8 0.031540341 -0.013004574 -0.086691631 23 8 -0.054360808 -0.041236463 0.016413816 ------------------------------------------------------------------- Cartesian Forces: Max 0.086691631 RMS 0.029172713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084504631 RMS 0.026029613 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 --- 0.00451 0.00480 0.00524 0.00729 0.00760 Eigenvalues --- 0.00896 0.01414 0.01649 0.02049 0.02849 Eigenvalues --- 0.03258 0.03626 0.04050 0.04313 0.04485 Eigenvalues --- 0.05003 0.05092 0.05149 0.05247 0.05788 Eigenvalues --- 0.05857 0.06508 0.07233 0.07300 0.07511 Eigenvalues --- 0.07752 0.08610 0.08725 0.08995 0.11083 Eigenvalues --- 0.12103 0.15260 0.15999 0.16000 0.18690 Eigenvalues --- 0.21492 0.23154 0.24985 0.24987 0.25122 Eigenvalues --- 0.25301 0.25703 0.26659 0.28092 0.28733 Eigenvalues --- 0.28951 0.29052 0.30000 0.35876 0.36814 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.49181 0.80209 0.80209 RFO step: Lambda=-2.51364418D-01 EMin= 4.51087425D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.543 Iteration 1 RMS(Cart)= 0.10252441 RMS(Int)= 0.00402958 Iteration 2 RMS(Cart)= 0.00496269 RMS(Int)= 0.00057899 Iteration 3 RMS(Cart)= 0.00001816 RMS(Int)= 0.00057883 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94911 -0.03683 0.00000 -0.04032 -0.04015 2.90896 R2 2.55518 -0.01983 0.00000 -0.01291 -0.01273 2.54245 R3 2.02201 0.01502 0.00000 0.01308 0.01308 2.03508 R4 2.84419 0.04167 0.00000 0.04054 0.04066 2.88485 R5 2.02201 0.03393 0.00000 0.02953 0.02953 2.05153 R6 2.93633 -0.00146 0.00000 -0.00448 -0.00494 2.93139 R7 2.88940 -0.02377 0.00000 -0.02147 -0.02150 2.86790 R8 2.96333 0.06823 0.00000 0.07248 0.07242 3.03575 R9 2.02201 0.03294 0.00000 0.02867 0.02867 2.05068 R10 2.87925 0.05501 0.00000 0.05570 0.05594 2.93519 R11 2.02201 0.01410 0.00000 0.01227 0.01227 2.03428 R12 2.02201 0.03926 0.00000 0.03416 0.03416 2.05617 R13 2.85181 0.04905 0.00000 0.05187 0.05162 2.90343 R14 2.89854 -0.00842 0.00000 -0.00861 -0.00830 2.89024 R15 2.02201 0.03375 0.00000 0.02937 0.02937 2.05138 R16 2.89102 0.03498 0.00000 0.03539 0.03490 2.92592 R17 2.02201 -0.00374 0.00000 -0.00326 -0.00326 2.01875 R18 2.02201 0.03328 0.00000 0.02896 0.02896 2.05097 R19 2.91585 -0.00222 0.00000 -0.00510 -0.00554 2.91030 R20 2.02201 0.03270 0.00000 0.02846 0.02846 2.05046 R21 2.02201 0.03730 0.00000 0.03246 0.03246 2.05447 R22 2.37803 -0.08450 0.00000 -0.04354 -0.04354 2.33449 R23 2.74862 -0.05890 0.00000 -0.05274 -0.05211 2.69652 R24 2.37803 -0.05581 0.00000 -0.02876 -0.02876 2.34928 R25 2.74392 -0.06078 0.00000 -0.05363 -0.05350 2.69042 A1 1.98019 -0.00037 0.00000 -0.00431 -0.00501 1.97518 A2 2.15187 -0.00823 0.00000 -0.00898 -0.00864 2.14324 A3 2.15108 0.00860 0.00000 0.01325 0.01360 2.16468 A4 1.76524 -0.01763 0.00000 -0.02526 -0.02461 1.74064 A5 1.96314 0.00388 0.00000 -0.00024 -0.00063 1.96251 A6 1.84484 -0.02242 0.00000 -0.03000 -0.02937 1.81547 A7 1.95399 -0.00953 0.00000 -0.00954 -0.01004 1.94395 A8 2.04393 0.05344 0.00000 0.07169 0.07103 2.11496 A9 1.88846 -0.00897 0.00000 -0.00938 -0.01008 1.87838 A10 1.97448 -0.02107 0.00000 -0.03110 -0.03000 1.94448 A11 1.94119 0.01083 0.00000 0.00497 0.00465 1.94584 A12 1.92716 -0.04807 0.00000 -0.06556 -0.06443 1.86273 A13 1.91974 -0.01434 0.00000 -0.01567 -0.01737 1.90237 A14 1.73499 0.06720 0.00000 0.09791 0.09723 1.83222 A15 1.95785 0.00957 0.00000 0.01700 0.01564 1.97349 A16 1.93301 0.02267 0.00000 0.02567 0.02470 1.95770 A17 2.17466 -0.00393 0.00000 -0.00304 -0.00255 2.17211 A18 2.17548 -0.01876 0.00000 -0.02266 -0.02218 2.15330 A19 1.80291 -0.02137 0.00000 -0.03076 -0.03080 1.77210 A20 1.86078 0.00486 0.00000 0.01161 0.01131 1.87208 A21 2.08248 0.03428 0.00000 0.04125 0.04227 2.12475 A22 1.99400 0.01481 0.00000 0.01591 0.01599 2.00999 A23 1.95146 -0.01081 0.00000 -0.01909 -0.01876 1.93269 A24 1.77855 -0.01788 0.00000 -0.01369 -0.01472 1.76383 A25 1.95337 -0.03124 0.00000 -0.03851 -0.03886 1.91451 A26 1.98475 0.00219 0.00000 0.00355 0.00448 1.98922 A27 1.86495 0.06460 0.00000 0.09222 0.09274 1.95768 A28 1.90996 0.01469 0.00000 0.01188 0.01098 1.92094 A29 1.79505 -0.00965 0.00000 -0.00323 -0.00294 1.79211 A30 1.94648 -0.04227 0.00000 -0.06719 -0.06746 1.87903 A31 1.82450 0.02330 0.00000 0.03842 0.03859 1.86309 A32 2.01887 0.00422 0.00000 0.00339 0.00338 2.02225 A33 1.86810 -0.00760 0.00000 -0.00403 -0.00447 1.86363 A34 1.90816 -0.01165 0.00000 -0.01895 -0.01926 1.88890 A35 1.94588 -0.02180 0.00000 -0.03671 -0.03675 1.90913 A36 1.89810 0.01214 0.00000 0.01588 0.01623 1.91433 A37 1.91002 0.01187 0.00000 0.01264 0.01115 1.92117 A38 2.00521 0.00932 0.00000 0.01253 0.01292 2.01813 A39 1.81364 -0.01756 0.00000 -0.02206 -0.02156 1.79208 A40 1.89336 -0.00927 0.00000 -0.00708 -0.00675 1.88661 A41 1.92645 0.00355 0.00000 0.00235 0.00279 1.92924 A42 1.91401 0.00225 0.00000 0.00139 0.00121 1.91523 A43 2.15600 0.01854 0.00000 0.01936 0.01895 2.17495 A44 1.97052 0.01753 0.00000 0.01992 0.01992 1.99044 A45 2.15629 -0.03657 0.00000 -0.04033 -0.04063 2.11566 A46 2.15989 0.06160 0.00000 0.06617 0.06638 2.22628 A47 1.96280 -0.00729 0.00000 -0.00664 -0.00744 1.95536 A48 2.16009 -0.05396 0.00000 -0.05874 -0.05854 2.10155 A49 1.78925 0.02974 0.00000 0.03042 0.03074 1.81999 D1 -1.31837 -0.01518 0.00000 -0.01440 -0.01420 -1.33257 D2 2.87746 0.00461 0.00000 0.01178 0.01191 2.88937 D3 0.82025 0.02719 0.00000 0.04175 0.04188 0.86213 D4 1.81466 -0.01618 0.00000 -0.01940 -0.01932 1.79535 D5 -0.27269 0.00361 0.00000 0.00678 0.00679 -0.26590 D6 -2.32991 0.02620 0.00000 0.03675 0.03677 -2.29314 D7 0.29876 -0.00112 0.00000 -0.00775 -0.00788 0.29088 D8 -2.83435 0.00066 0.00000 -0.00372 -0.00385 -2.83821 D9 -2.83427 -0.00003 0.00000 -0.00262 -0.00256 -2.83684 D10 0.31580 0.00175 0.00000 0.00140 0.00146 0.31726 D11 -0.91598 0.00301 0.00000 0.00866 0.00832 -0.90767 D12 1.19106 0.01164 0.00000 0.01700 0.01642 1.20748 D13 -3.09400 0.01230 0.00000 0.03220 0.03184 -3.06216 D14 1.17790 -0.00703 0.00000 -0.01064 -0.01057 1.16733 D15 -2.99824 0.00159 0.00000 -0.00229 -0.00247 -3.00071 D16 -1.00012 0.00225 0.00000 0.01291 0.01296 -0.98716 D17 -2.90998 0.01773 0.00000 0.02934 0.02975 -2.88023 D18 -0.80293 0.02635 0.00000 0.03768 0.03785 -0.76508 D19 1.19519 0.02701 0.00000 0.05288 0.05327 1.24846 D20 -1.16071 -0.00641 0.00000 -0.00895 -0.00850 -1.16921 D21 2.98800 -0.01004 0.00000 -0.01833 -0.01776 2.97024 D22 0.89691 -0.00607 0.00000 -0.01202 -0.01163 0.88528 D23 0.78844 -0.01596 0.00000 -0.02368 -0.02425 0.76419 D24 -1.34603 -0.01959 0.00000 -0.03306 -0.03351 -1.37955 D25 2.84606 -0.01562 0.00000 -0.02675 -0.02738 2.81869 D26 3.01588 0.00603 0.00000 0.01272 0.01270 3.02858 D27 0.88141 0.00240 0.00000 0.00334 0.00344 0.88485 D28 -1.20967 0.00637 0.00000 0.00965 0.00957 -1.20010 D29 0.71203 0.02877 0.00000 0.04511 0.04541 0.75744 D30 -2.43805 0.02708 0.00000 0.04120 0.04155 -2.39650 D31 2.88289 0.00214 0.00000 0.00447 0.00411 2.88701 D32 -0.26718 0.00045 0.00000 0.00056 0.00025 -0.26693 D33 -1.21491 -0.01302 0.00000 -0.01823 -0.01840 -1.23331 D34 1.91820 -0.01471 0.00000 -0.02214 -0.02226 1.89594 D35 -0.74777 -0.00990 0.00000 -0.02343 -0.02301 -0.77078 D36 1.42770 -0.01370 0.00000 -0.03586 -0.03584 1.39187 D37 -2.70012 -0.01909 0.00000 -0.05201 -0.05033 -2.75045 D38 -2.93027 0.00265 0.00000 0.00533 0.00498 -2.92529 D39 -0.75480 -0.00115 0.00000 -0.00710 -0.00784 -0.76264 D40 1.40056 -0.00655 0.00000 -0.02325 -0.02234 1.37822 D41 1.29574 -0.03626 0.00000 -0.05680 -0.05686 1.23888 D42 -2.81197 -0.04006 0.00000 -0.06923 -0.06968 -2.88165 D43 -0.65661 -0.04546 0.00000 -0.08538 -0.08418 -0.74079 D44 2.87024 0.00114 0.00000 0.00959 0.00868 2.87891 D45 -1.31389 0.00550 0.00000 0.01502 0.01430 -1.29959 D46 0.80417 0.01817 0.00000 0.03464 0.03410 0.83826 D47 0.79132 0.00938 0.00000 0.02027 0.02185 0.81317 D48 2.89039 0.01373 0.00000 0.02570 0.02747 2.91786 D49 -1.27474 0.02641 0.00000 0.04531 0.04727 -1.22748 D50 -1.23706 -0.01389 0.00000 -0.02080 -0.02150 -1.25856 D51 0.86201 -0.00953 0.00000 -0.01537 -0.01588 0.84612 D52 2.98006 0.00314 0.00000 0.00425 0.00391 2.98398 D53 -0.25170 0.00444 0.00000 0.00923 0.00979 -0.24192 D54 -2.46816 0.01353 0.00000 0.02412 0.02421 -2.44396 D55 1.74410 0.06070 0.00000 0.09792 0.09836 1.84246 D56 1.72808 -0.01078 0.00000 -0.01263 -0.01229 1.71579 D57 -0.48838 -0.00169 0.00000 0.00226 0.00213 -0.48625 D58 -2.55930 0.04548 0.00000 0.07606 0.07628 -2.48303 D59 -2.44751 -0.02787 0.00000 -0.03647 -0.03653 -2.48405 D60 1.61921 -0.01879 0.00000 -0.02158 -0.02211 1.59710 D61 -0.45171 0.02838 0.00000 0.05222 0.05204 -0.39967 D62 1.52927 -0.01207 0.00000 -0.02763 -0.02715 1.50213 D63 -1.64062 -0.03169 0.00000 -0.06854 -0.06855 -1.70917 D64 -0.57542 0.00008 0.00000 -0.00058 -0.00025 -0.57567 D65 2.53787 -0.01954 0.00000 -0.04149 -0.04166 2.49621 D66 -2.71241 -0.00122 0.00000 -0.00155 -0.00125 -2.71366 D67 0.40088 -0.02084 0.00000 -0.04246 -0.04265 0.35823 D68 -0.64049 -0.04325 0.00000 -0.07610 -0.07559 -0.71609 D69 2.47132 -0.03191 0.00000 -0.04860 -0.04804 2.42329 D70 -2.69964 -0.03068 0.00000 -0.06991 -0.07047 -2.77011 D71 0.41217 -0.01934 0.00000 -0.04241 -0.04292 0.36926 D72 1.53836 -0.02305 0.00000 -0.05114 -0.05239 1.48597 D73 -1.63300 -0.01170 0.00000 -0.02364 -0.02483 -1.65784 D74 0.32624 -0.02254 0.00000 -0.03667 -0.03662 0.28962 D75 2.52627 -0.00919 0.00000 -0.01729 -0.01745 2.50882 D76 -1.65945 -0.01008 0.00000 -0.01858 -0.01850 -1.67796 D77 -1.65908 -0.03487 0.00000 -0.06141 -0.06122 -1.72030 D78 0.54095 -0.02152 0.00000 -0.04203 -0.04205 0.49890 D79 2.63842 -0.02241 0.00000 -0.04332 -0.04310 2.59532 D80 2.51888 -0.01469 0.00000 -0.02524 -0.02517 2.49371 D81 -1.56428 -0.00134 0.00000 -0.00586 -0.00600 -1.57027 D82 0.53319 -0.00222 0.00000 -0.00715 -0.00705 0.52614 D83 -0.15205 0.00723 0.00000 0.01469 0.01481 -0.13724 D84 2.96123 -0.01136 0.00000 -0.02512 -0.02396 2.93727 D85 -0.16485 0.00233 0.00000 0.01218 0.01301 -0.15184 D86 2.94697 0.01597 0.00000 0.04217 0.04075 2.98772 Item Value Threshold Converged? Maximum Force 0.084505 0.000450 NO RMS Force 0.026030 0.000300 NO Maximum Displacement 0.688276 0.001800 NO RMS Displacement 0.101999 0.001200 NO Predicted change in Energy=-1.237493D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741842 -0.016254 0.073491 2 6 0 -1.310749 0.502568 -0.155452 3 6 0 -3.079005 2.337469 0.051245 4 6 0 -3.613893 0.958190 0.389885 5 1 0 -3.008656 -1.054873 -0.025683 6 1 0 -4.576345 0.790868 0.842135 7 6 0 -1.477297 1.114869 -1.543921 8 1 0 -1.921885 0.288245 -2.094329 9 6 0 -2.372157 2.354438 -1.391238 10 1 0 -3.067562 2.416359 -2.222493 11 1 0 -3.866243 3.084182 0.067679 12 1 0 -0.576056 -0.296667 -0.160893 13 6 0 -1.937102 2.634506 1.061377 14 1 0 -1.389716 3.465007 0.671698 15 1 0 -2.250088 2.878175 2.071623 16 6 0 -1.029875 1.390250 1.085286 17 1 0 -0.003805 1.723492 1.201395 18 1 0 -1.299571 0.737410 1.911737 19 6 0 -0.291929 1.701534 -2.312002 20 8 0 0.470203 1.048330 -3.032137 21 6 0 -1.364169 3.520995 -1.534179 22 8 0 -1.498823 4.691648 -1.138016 23 8 0 -0.174341 3.119593 -2.205094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539357 0.000000 3 C 2.377853 2.556621 0.000000 4 C 1.345407 2.410282 1.517627 0.000000 5 H 1.076919 2.307673 3.393943 2.142763 0.000000 6 H 2.146547 3.426721 2.293362 1.076495 2.572453 7 C 2.344042 1.526597 2.569975 2.886035 3.059067 8 H 2.337625 2.044178 3.184608 3.079454 2.695243 9 C 2.811099 2.466410 1.606450 2.581437 3.727369 10 H 3.360840 3.319887 2.275135 3.041259 4.108394 11 H 3.298032 3.639378 1.085171 2.165026 4.227996 12 H 2.196405 1.085624 3.639839 3.332638 2.551607 13 C 2.941097 2.533407 1.553235 2.464258 3.992674 14 H 3.782231 3.076761 2.123676 3.363111 4.851456 15 H 3.551347 3.389060 2.249753 2.893881 4.521391 16 C 2.435737 1.551225 2.483021 2.710611 3.335933 17 H 3.434491 2.244948 3.340159 3.778488 4.272489 18 H 2.455056 2.080516 3.031172 2.778644 3.144335 19 C 3.826675 2.669498 3.709062 4.346056 4.495069 20 O 4.592984 3.427092 4.875039 5.328997 5.056154 21 C 4.122464 3.318831 2.618199 3.915514 5.091018 22 O 5.017687 4.306877 3.074651 4.554856 6.044781 23 O 4.649467 3.513015 3.760300 4.820384 5.496303 6 7 8 9 10 6 H 0.000000 7 C 3.924582 0.000000 8 H 3.990189 1.088078 0.000000 9 C 3.505874 1.536431 2.228505 0.000000 10 H 3.782935 2.164088 2.420304 1.085544 0.000000 11 H 2.522562 3.490346 4.033865 2.212071 2.515704 12 H 4.265104 2.171966 2.427252 3.430465 4.221174 13 C 3.226868 3.050950 3.932385 2.506598 3.479846 14 H 4.163493 3.231067 4.245695 2.540524 3.505877 15 H 3.358566 4.096170 4.916361 3.504370 4.395562 16 C 3.604973 2.681185 3.481386 2.977340 4.018267 17 H 4.680489 3.174644 4.074404 3.567763 4.646470 18 H 3.447340 3.480753 4.078920 3.830779 4.799638 19 C 5.397603 1.529451 2.168300 2.366736 2.867599 20 O 6.367411 2.451932 2.679422 3.532348 3.878506 21 C 4.839270 2.408804 3.327985 1.548330 2.143721 22 O 5.348666 3.599801 4.525866 2.507864 2.968833 23 O 5.838340 2.480678 3.329070 2.465405 2.977510 11 12 13 14 15 11 H 0.000000 12 H 4.723105 0.000000 13 C 2.216130 3.455165 0.000000 14 H 2.577412 3.937696 1.068276 0.000000 15 H 2.582670 4.226834 1.085325 1.744821 0.000000 16 C 3.456865 2.145834 1.540067 2.145963 2.162337 17 H 4.249143 2.502867 2.141772 2.287838 2.671399 18 H 3.936457 2.426641 2.174519 2.997601 2.347748 19 C 4.511132 2.949713 3.867391 3.635580 4.943180 20 O 5.705990 3.338821 5.006788 4.797711 6.066027 21 C 3.002853 4.132987 2.801968 2.206736 3.768272 22 O 3.105209 5.166193 3.043230 2.188976 3.762295 23 O 4.335539 4.001371 3.743324 3.142035 4.759970 16 17 18 19 20 16 C 0.000000 17 H 1.085058 0.000000 18 H 1.087179 1.776501 0.000000 19 C 3.490419 3.525260 4.448017 0.000000 20 O 4.395488 4.313157 5.260292 1.235361 0.000000 21 C 3.393143 3.544711 4.430221 2.250587 3.423868 22 O 4.007768 4.064218 4.997669 3.431561 4.553956 23 O 3.814337 3.685424 4.887662 1.426936 2.321544 21 22 23 21 C 0.000000 22 O 1.243183 0.000000 23 O 1.423707 2.316088 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009389 -1.336537 -0.453652 2 6 0 -0.819940 -1.279406 0.521830 3 6 0 -1.375981 0.950880 -0.597524 4 6 0 -2.416142 -0.121572 -0.864177 5 1 0 -2.453946 -2.262264 -0.777927 6 1 0 -3.370991 0.079536 -1.318777 7 6 0 0.308226 -0.985698 -0.463804 8 1 0 0.162027 -1.771359 -1.202232 9 6 0 0.099483 0.445400 -0.982458 10 1 0 0.318651 0.492206 -2.044617 11 1 0 -1.592655 1.860478 -1.148232 12 1 0 -0.660428 -2.221844 1.036559 13 6 0 -1.338551 1.164759 0.940460 14 1 0 -0.443928 1.708141 1.153999 15 1 0 -2.176164 1.710331 1.363173 16 6 0 -1.253120 -0.232844 1.581718 17 1 0 -0.618409 -0.162893 2.458987 18 1 0 -2.241691 -0.580974 1.870668 19 6 0 1.770275 -0.926141 -0.018734 20 8 0 2.518502 -1.905477 0.065972 21 6 0 1.201510 1.240123 -0.239978 22 8 0 1.238587 2.463974 -0.024761 23 8 0 2.252825 0.395860 0.217077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2913523 0.8688014 0.6513110 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.3288373138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\3_exo_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998768 -0.016175 0.023654 0.040505 Ang= -5.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.105229408180 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9978 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 0.008420582 0.007980372 0.014189675 2 6 -0.019533780 -0.000265474 0.008373990 3 6 0.024932186 -0.009022979 -0.004462782 4 6 0.021207703 0.011172477 -0.025929873 5 1 0.004761986 -0.012604511 0.004605376 6 1 -0.013185223 0.003877045 -0.001234789 7 6 0.017622994 0.040234336 0.012662773 8 1 -0.008525679 -0.011076267 -0.025799103 9 6 0.009358923 0.005698871 0.041942033 10 1 -0.019164478 0.003236211 -0.010055374 11 1 -0.012251052 0.015079556 0.000508657 12 1 0.014368247 -0.017514229 -0.003040089 13 6 -0.010554670 -0.043304204 -0.018749248 14 1 0.020937136 0.030871729 -0.002809853 15 1 -0.014145657 0.002588536 0.016797315 16 6 -0.022141787 0.011987070 -0.032585950 17 1 0.021935758 0.001147921 -0.003455714 18 1 -0.002261569 -0.009696549 0.024100954 19 6 0.020441059 -0.023215707 -0.007071263 20 8 -0.011708086 0.034376290 0.018223039 21 6 -0.013875006 0.030226665 0.007447057 22 8 0.017756520 -0.043210959 -0.027835453 23 8 -0.034396106 -0.028566202 0.014178623 ------------------------------------------------------------------- Cartesian Forces: Max 0.043304204 RMS 0.019198859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051483463 RMS 0.010186002 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= -6.77D-02 DEPred=-1.24D-01 R= 5.47D-01 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 5.0454D-01 1.3203D+00 Trust test= 5.47D-01 RLast= 4.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00442 0.00477 0.00536 0.00730 0.00808 Eigenvalues --- 0.00910 0.01444 0.01707 0.02063 0.02881 Eigenvalues --- 0.03106 0.03606 0.03983 0.04272 0.04805 Eigenvalues --- 0.04993 0.05076 0.05170 0.05515 0.06035 Eigenvalues --- 0.06255 0.06428 0.07146 0.07505 0.07526 Eigenvalues --- 0.07844 0.08261 0.09298 0.09484 0.11213 Eigenvalues --- 0.13718 0.15953 0.15999 0.16101 0.18595 Eigenvalues --- 0.22452 0.22922 0.24737 0.25073 0.25154 Eigenvalues --- 0.25727 0.26105 0.27795 0.28236 0.28828 Eigenvalues --- 0.28938 0.29835 0.33031 0.36293 0.36612 Eigenvalues --- 0.36896 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.48658 Eigenvalues --- 0.72402 0.75644 0.84714 RFO step: Lambda=-7.08066085D-02 EMin= 4.42143988D-03 Quartic linear search produced a step of 0.39759. Iteration 1 RMS(Cart)= 0.05953513 RMS(Int)= 0.00302892 Iteration 2 RMS(Cart)= 0.00329910 RMS(Int)= 0.00109725 Iteration 3 RMS(Cart)= 0.00000717 RMS(Int)= 0.00109724 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90896 -0.01045 -0.01596 -0.03652 -0.05184 2.85713 R2 2.54245 0.00523 -0.00506 0.01492 0.01108 2.55353 R3 2.03508 0.01055 0.00520 0.02867 0.03386 2.06895 R4 2.88485 0.00343 0.01617 0.01290 0.02839 2.91323 R5 2.05153 0.02263 0.01174 0.06108 0.07282 2.12435 R6 2.93139 -0.00780 -0.00196 -0.02964 -0.03175 2.89965 R7 2.86790 -0.01157 -0.00855 -0.03463 -0.04283 2.82507 R8 3.03575 -0.02820 0.02879 -0.14704 -0.11864 2.91711 R9 2.05068 0.01927 0.01140 0.05105 0.06245 2.11313 R10 2.93519 -0.00904 0.02224 -0.04582 -0.02321 2.91198 R11 2.03428 0.01067 0.00488 0.02923 0.03411 2.06839 R12 2.05617 0.02495 0.01358 0.06689 0.08048 2.13664 R13 2.90343 0.00738 0.02052 0.02053 0.03775 2.94119 R14 2.89024 -0.01400 -0.00330 -0.04936 -0.05340 2.83685 R15 2.05138 0.02016 0.01168 0.05358 0.06526 2.11664 R16 2.92592 -0.01922 0.01388 -0.07918 -0.06616 2.85976 R17 2.01875 0.03575 -0.00130 0.11002 0.10873 2.12748 R18 2.05097 0.02030 0.01151 0.05410 0.06561 2.11658 R19 2.91030 -0.00239 -0.00220 -0.00770 -0.00954 2.90076 R20 2.05046 0.02073 0.01131 0.05555 0.06686 2.11733 R21 2.05447 0.02470 0.01291 0.06661 0.07952 2.13399 R22 2.33449 -0.03602 -0.01731 -0.04404 -0.06135 2.27315 R23 2.69652 -0.03218 -0.02072 -0.08801 -0.10682 2.58970 R24 2.34928 -0.05148 -0.01143 -0.07200 -0.08343 2.26585 R25 2.69042 -0.02753 -0.02127 -0.07266 -0.09206 2.59835 A1 1.97518 -0.00447 -0.00199 -0.01066 -0.01526 1.95992 A2 2.14324 -0.00412 -0.00343 -0.02916 -0.03176 2.11148 A3 2.16468 0.00855 0.00541 0.03925 0.04545 2.21013 A4 1.74064 0.00031 -0.00978 0.02549 0.01543 1.75606 A5 1.96251 -0.00023 -0.00025 0.00205 0.00222 1.96473 A6 1.81547 0.00008 -0.01168 -0.00238 -0.01462 1.80085 A7 1.94395 0.00393 -0.00399 0.02309 0.01860 1.96255 A8 2.11496 -0.00590 0.02824 -0.06491 -0.03681 2.07815 A9 1.87838 0.00150 -0.00401 0.01691 0.01317 1.89155 A10 1.94448 -0.00310 -0.01193 -0.02545 -0.03727 1.90721 A11 1.94584 0.00280 0.00185 0.01095 0.01331 1.95915 A12 1.86273 -0.00122 -0.02562 0.01759 -0.00853 1.85420 A13 1.90237 -0.00157 -0.00690 -0.00334 -0.01181 1.89056 A14 1.83222 0.00201 0.03866 -0.00954 0.02967 1.86189 A15 1.97349 0.00094 0.00622 0.00810 0.01392 1.98741 A16 1.95770 0.00821 0.00982 0.04878 0.05619 2.01390 A17 2.17211 0.00201 -0.00102 0.00871 0.00820 2.18031 A18 2.15330 -0.01026 -0.00882 -0.05806 -0.06620 2.08710 A19 1.77210 0.00412 -0.01225 0.05033 0.03750 1.80961 A20 1.87208 -0.00334 0.00450 0.00022 0.00569 1.87777 A21 2.12475 -0.00052 0.01680 -0.04336 -0.02576 2.09899 A22 2.00999 -0.00117 0.00636 -0.02457 -0.01889 1.99110 A23 1.93269 -0.00321 -0.00746 -0.02244 -0.02851 1.90418 A24 1.76383 0.00366 -0.00585 0.03368 0.02611 1.78994 A25 1.91451 0.00560 -0.01545 0.02851 0.01161 1.92612 A26 1.98922 -0.00238 0.00178 -0.01989 -0.01771 1.97152 A27 1.95768 0.00221 0.03687 -0.00209 0.03760 1.99529 A28 1.92094 0.00005 0.00436 0.00890 0.01348 1.93442 A29 1.79211 -0.00560 -0.00117 -0.01053 -0.01336 1.77875 A30 1.87903 -0.00027 -0.02682 -0.00406 -0.03146 1.84757 A31 1.86309 0.00168 0.01534 0.01881 0.03435 1.89744 A32 2.02225 -0.00304 0.00135 -0.04053 -0.03889 1.98336 A33 1.86363 0.00127 -0.00178 0.01400 0.01144 1.87508 A34 1.88890 -0.00105 -0.00766 -0.00812 -0.01571 1.87319 A35 1.90913 -0.00051 -0.01461 0.00620 -0.00865 1.90048 A36 1.91433 0.00173 0.00645 0.01176 0.01858 1.93291 A37 1.92117 0.00341 0.00443 0.01720 0.02031 1.94148 A38 2.01813 -0.00303 0.00514 -0.03432 -0.02912 1.98900 A39 1.79208 0.00009 -0.00857 0.01971 0.01158 1.80365 A40 1.88661 0.00207 -0.00268 0.02931 0.02723 1.91384 A41 1.92924 -0.00230 0.00111 -0.02255 -0.02111 1.90813 A42 1.91523 -0.00051 0.00048 -0.01203 -0.01167 1.90355 A43 2.17495 0.02797 0.00753 0.11014 0.11736 2.29231 A44 1.99044 -0.01229 0.00792 -0.05408 -0.04806 1.94238 A45 2.11566 -0.01590 -0.01616 -0.05866 -0.07412 2.04154 A46 2.22628 0.02168 0.02639 0.07108 0.09807 2.32435 A47 1.95536 -0.00498 -0.00296 -0.01446 -0.01877 1.93659 A48 2.10155 -0.01671 -0.02327 -0.05665 -0.07932 2.02223 A49 1.81999 0.02217 0.01222 0.07974 0.09361 1.91360 D1 -1.33257 0.00964 -0.00565 0.12009 0.11296 -1.21961 D2 2.88937 0.00502 0.00473 0.07821 0.08144 2.97081 D3 0.86213 0.00331 0.01665 0.05859 0.07333 0.93546 D4 1.79535 0.00666 -0.00768 0.07610 0.06870 1.86404 D5 -0.26590 0.00204 0.00270 0.03422 0.03718 -0.22872 D6 -2.29314 0.00033 0.01462 0.01460 0.02907 -2.26407 D7 0.29088 -0.00655 -0.00313 -0.10576 -0.11059 0.18030 D8 -2.83821 -0.00299 -0.00153 -0.05592 -0.05670 -2.89490 D9 -2.83684 -0.00342 -0.00102 -0.06051 -0.06255 -2.89939 D10 0.31726 0.00015 0.00058 -0.01067 -0.00867 0.30860 D11 -0.90767 -0.00191 0.00331 -0.03176 -0.02955 -0.93722 D12 1.20748 -0.00265 0.00653 -0.03495 -0.02971 1.17777 D13 -3.06216 -0.00086 0.01266 -0.01735 -0.00681 -3.06897 D14 1.16733 -0.00040 -0.00420 -0.00609 -0.01022 1.15711 D15 -3.00071 -0.00113 -0.00098 -0.00927 -0.01038 -3.01109 D16 -0.98716 0.00065 0.00515 0.00832 0.01252 -0.97464 D17 -2.88023 0.00037 0.01183 -0.01862 -0.00638 -2.88661 D18 -0.76508 -0.00036 0.01505 -0.02180 -0.00654 -0.77163 D19 1.24846 0.00142 0.02118 -0.00420 0.01636 1.26482 D20 -1.16921 0.00140 -0.00338 0.01363 0.01043 -1.15878 D21 2.97024 -0.00186 -0.00706 -0.01385 -0.02025 2.94999 D22 0.88528 0.00031 -0.00462 0.00574 0.00147 0.88676 D23 0.76419 -0.00108 -0.00964 0.01199 0.00183 0.76601 D24 -1.37955 -0.00434 -0.01332 -0.01549 -0.02886 -1.40840 D25 2.81869 -0.00217 -0.01089 0.00410 -0.00713 2.81155 D26 3.02858 0.00092 0.00505 0.00459 0.00925 3.03784 D27 0.88485 -0.00233 0.00137 -0.02289 -0.02143 0.86342 D28 -1.20010 -0.00016 0.00380 -0.00330 0.00030 -1.19981 D29 0.75744 0.00684 0.01805 0.08246 0.10184 0.85928 D30 -2.39650 0.00343 0.01652 0.03380 0.05160 -2.34490 D31 2.88701 0.00461 0.00164 0.06786 0.07000 2.95700 D32 -0.26693 0.00119 0.00010 0.01920 0.01975 -0.24718 D33 -1.23331 0.00671 -0.00731 0.09670 0.08997 -1.14334 D34 1.89594 0.00329 -0.00885 0.04803 0.03972 1.93566 D35 -0.77078 -0.00083 -0.00915 -0.01637 -0.02392 -0.79470 D36 1.39187 0.00184 -0.01425 0.00295 -0.01024 1.38163 D37 -2.75045 0.00139 -0.02001 -0.01943 -0.03681 -2.78726 D38 -2.92529 -0.00120 0.00198 -0.01081 -0.00871 -2.93400 D39 -0.76264 0.00147 -0.00312 0.00851 0.00497 -0.75767 D40 1.37822 0.00102 -0.00888 -0.01387 -0.02159 1.35663 D41 1.23888 -0.00263 -0.02261 -0.01322 -0.03593 1.20296 D42 -2.88165 0.00004 -0.02770 0.00610 -0.02225 -2.90390 D43 -0.74079 -0.00041 -0.03347 -0.01627 -0.04882 -0.78960 D44 2.87891 -0.00129 0.00345 0.00148 0.00436 2.88327 D45 -1.29959 -0.00334 0.00569 -0.02077 -0.01571 -1.31530 D46 0.83826 -0.00215 0.01356 -0.02179 -0.00904 0.82922 D47 0.81317 0.00185 0.00869 0.02701 0.03681 0.84999 D48 2.91786 -0.00020 0.01092 0.00477 0.01674 2.93460 D49 -1.22748 0.00099 0.01879 0.00375 0.02341 -1.20406 D50 -1.25856 0.00197 -0.00855 0.03274 0.02403 -1.23453 D51 0.84612 -0.00007 -0.00631 0.01049 0.00396 0.85008 D52 2.98398 0.00112 0.00156 0.00947 0.01063 2.99460 D53 -0.24192 0.00294 0.00389 0.02390 0.02840 -0.21351 D54 -2.44396 0.00196 0.00962 0.02268 0.03305 -2.41091 D55 1.84246 0.00507 0.03911 0.02893 0.07020 1.91266 D56 1.71579 0.00526 -0.00489 0.07270 0.06777 1.78355 D57 -0.48625 0.00428 0.00085 0.07148 0.07241 -0.41384 D58 -2.48303 0.00739 0.03033 0.07774 0.10957 -2.37346 D59 -2.48405 0.00318 -0.01453 0.05544 0.04084 -2.44321 D60 1.59710 0.00220 -0.00879 0.05422 0.04549 1.64259 D61 -0.39967 0.00531 0.02069 0.06048 0.08264 -0.31703 D62 1.50213 -0.00012 -0.01079 -0.02247 -0.03100 1.47112 D63 -1.70917 -0.00459 -0.02725 -0.06791 -0.09437 -1.80355 D64 -0.57567 -0.00257 -0.00010 -0.03912 -0.03827 -0.61394 D65 2.49621 -0.00704 -0.01656 -0.08456 -0.10164 2.39457 D66 -2.71366 -0.00179 -0.00050 -0.01910 -0.01737 -2.73103 D67 0.35823 -0.00626 -0.01696 -0.06454 -0.08074 0.27748 D68 -0.71609 -0.00175 -0.03006 -0.02696 -0.05692 -0.77301 D69 2.42329 -0.00325 -0.01910 -0.04283 -0.06206 2.36122 D70 -2.77011 -0.00614 -0.02802 -0.05345 -0.08068 -2.85079 D71 0.36926 -0.00764 -0.01706 -0.06932 -0.08582 0.28344 D72 1.48597 -0.00348 -0.02083 -0.05692 -0.07754 1.40843 D73 -1.65784 -0.00497 -0.00987 -0.07279 -0.08269 -1.74052 D74 0.28962 -0.00321 -0.01456 -0.02556 -0.04041 0.24921 D75 2.50882 -0.00325 -0.00694 -0.03653 -0.04345 2.46536 D76 -1.67796 -0.00395 -0.00736 -0.04640 -0.05371 -1.73166 D77 -1.72030 -0.00558 -0.02434 -0.05811 -0.08257 -1.80287 D78 0.49890 -0.00563 -0.01672 -0.06908 -0.08561 0.41329 D79 2.59532 -0.00632 -0.01714 -0.07895 -0.09587 2.49945 D80 2.49371 -0.00503 -0.01001 -0.05894 -0.06918 2.42453 D81 -1.57027 -0.00507 -0.00238 -0.06991 -0.07223 -1.64250 D82 0.52614 -0.00577 -0.00280 -0.07978 -0.08248 0.44366 D83 -0.13724 0.00156 0.00589 0.02366 0.02928 -0.10796 D84 2.93727 -0.00080 -0.00953 -0.01256 -0.01565 2.92162 D85 -0.15184 0.00176 0.00517 0.02284 0.02990 -0.12194 D86 2.98772 0.00044 0.01620 0.00844 0.02597 3.01369 Item Value Threshold Converged? Maximum Force 0.051483 0.000450 NO RMS Force 0.010186 0.000300 NO Maximum Displacement 0.338102 0.001800 NO RMS Displacement 0.059861 0.001200 NO Predicted change in Energy=-3.493446D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.714882 -0.024014 0.107511 2 6 0 -1.309364 0.471943 -0.146389 3 6 0 -3.056963 2.357637 0.046109 4 6 0 -3.583077 0.987333 0.329639 5 1 0 -2.955771 -1.090304 0.046923 6 1 0 -4.588249 0.870038 0.746657 7 6 0 -1.484839 1.125937 -1.531338 8 1 0 -1.943025 0.304552 -2.158866 9 6 0 -2.399497 2.372171 -1.350470 10 1 0 -3.144801 2.443587 -2.183532 11 1 0 -3.862927 3.132582 0.063276 12 1 0 -0.553573 -0.360159 -0.157307 13 6 0 -1.930606 2.606667 1.067791 14 1 0 -1.327035 3.495197 0.730642 15 1 0 -2.302284 2.828495 2.100822 16 6 0 -1.028388 1.364782 1.069487 17 1 0 0.043137 1.677542 1.166453 18 1 0 -1.301036 0.705930 1.945158 19 6 0 -0.298868 1.693894 -2.255550 20 8 0 0.522808 1.174623 -2.964189 21 6 0 -1.425047 3.509235 -1.568807 22 8 0 -1.461743 4.680942 -1.316932 23 8 0 -0.274876 3.061723 -2.174974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511926 0.000000 3 C 2.406876 2.578178 0.000000 4 C 1.351268 2.379496 1.494965 0.000000 5 H 1.094839 2.277859 3.449426 2.188610 0.000000 6 H 2.171944 3.421564 2.246899 1.094546 2.645289 7 C 2.349728 1.541617 2.544995 2.808034 3.092940 8 H 2.416647 2.116509 3.212154 3.057552 2.799426 9 C 2.822566 2.499813 1.543667 2.478186 3.775034 10 H 3.394519 3.377300 2.233025 2.937480 4.183186 11 H 3.359175 3.693730 1.118218 2.179761 4.319255 12 H 2.203266 1.124159 3.700642 3.351231 2.519004 13 C 2.908214 2.533223 1.540951 2.428533 3.969978 14 H 3.833961 3.147946 2.180660 3.397045 4.913967 15 H 3.504331 3.404289 2.238993 2.857866 4.472419 16 C 2.387135 1.534426 2.479552 2.686313 3.284492 17 H 3.409299 2.237473 3.365756 3.784980 4.231757 18 H 2.430787 2.104611 3.068843 2.810125 3.093202 19 C 3.791093 2.638716 3.653119 4.238922 4.484671 20 O 4.621115 3.433745 4.824539 5.267131 5.128080 21 C 4.117956 3.355860 2.568518 3.823766 5.109742 22 O 5.073067 4.371391 3.130552 4.566619 6.115513 23 O 4.548092 3.448519 3.628906 4.639006 5.418796 6 7 8 9 10 6 H 0.000000 7 C 3.858225 0.000000 8 H 3.969767 1.130663 0.000000 9 C 3.383043 1.556409 2.266477 0.000000 10 H 3.625687 2.217438 2.453639 1.120076 0.000000 11 H 2.472287 3.496387 4.076972 2.172219 2.457349 12 H 4.313832 2.227936 2.525600 3.506664 4.322157 13 C 3.190936 3.024358 3.963736 2.474436 3.474473 14 H 4.186554 3.279459 4.348439 2.596611 3.592014 15 H 3.300750 4.093838 4.964302 3.482685 4.383340 16 C 3.608545 2.651355 3.518936 2.958202 4.028046 17 H 4.719960 3.149136 4.109463 3.575453 4.687448 18 H 3.502728 3.506596 4.173280 3.852808 4.844068 19 C 5.300073 1.501194 2.154732 2.385764 2.943902 20 O 6.323452 2.466997 2.736037 3.546557 3.958667 21 C 4.725736 2.384342 3.299464 1.513320 2.114484 22 O 5.343821 3.561539 4.482552 2.492174 2.930774 23 O 5.651955 2.371822 3.222572 2.381029 2.935750 11 12 13 14 15 11 H 0.000000 12 H 4.816609 0.000000 13 C 2.240425 3.492726 0.000000 14 H 2.647190 4.031187 1.125813 0.000000 15 H 2.584506 4.280730 1.120047 1.809142 0.000000 16 C 3.488866 2.169307 1.535016 2.177768 2.197479 17 H 4.311783 2.502125 2.183727 2.317579 2.774659 18 H 3.999175 2.472975 2.186076 3.042324 2.352023 19 C 4.488797 2.947309 3.813177 3.635816 4.927369 20 O 5.677483 3.375313 4.932225 4.739067 6.030818 21 C 2.957842 4.209989 2.832291 2.301580 3.833944 22 O 3.173024 5.251876 3.195208 2.369957 3.977324 23 O 4.229527 3.982201 3.669338 3.120503 4.737848 16 17 18 19 20 16 C 0.000000 17 H 1.120441 0.000000 18 H 1.129257 1.832269 0.000000 19 C 3.419998 3.439090 4.430164 0.000000 20 O 4.325842 4.188701 5.258114 1.202897 0.000000 21 C 3.422954 3.604485 4.496871 2.243960 3.345391 22 O 4.108492 4.177592 5.144684 3.340020 4.352719 23 O 3.738170 3.630733 4.855744 1.370410 2.195519 21 22 23 21 C 0.000000 22 O 1.199035 0.000000 23 O 1.374990 2.183291 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.078102 -1.226989 -0.496830 2 6 0 -0.900761 -1.297630 0.449107 3 6 0 -1.306039 1.052447 -0.530631 4 6 0 -2.342214 0.037600 -0.893046 5 1 0 -2.584584 -2.136777 -0.835110 6 1 0 -3.262825 0.359107 -1.390179 7 6 0 0.255985 -0.956709 -0.511254 8 1 0 0.131262 -1.699521 -1.354506 9 6 0 0.086268 0.528880 -0.943264 10 1 0 0.292629 0.651671 -2.037297 11 1 0 -1.477750 2.033247 -1.039512 12 1 0 -0.784322 -2.312660 0.918030 13 6 0 -1.307697 1.139462 1.007861 14 1 0 -0.375142 1.675406 1.340367 15 1 0 -2.182117 1.701547 1.424937 16 6 0 -1.275661 -0.296371 1.549740 17 1 0 -0.613904 -0.343758 2.452635 18 1 0 -2.320767 -0.609126 1.841563 19 6 0 1.676812 -0.995840 -0.028241 20 8 0 2.457515 -1.905578 0.070971 21 6 0 1.240447 1.196264 -0.227296 22 8 0 1.490924 2.338337 0.038440 23 8 0 2.161971 0.266513 0.193363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3279100 0.8766070 0.6647334 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0252805100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\3_exo_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999492 -0.021912 0.002942 0.022958 Ang= -3.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.134707097635 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9972 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 -0.011780752 0.000771360 0.004292052 2 6 0.001734647 -0.009130077 -0.005498055 3 6 0.007571991 0.007439520 0.001809045 4 6 -0.004354572 -0.012867405 -0.004676611 5 1 0.002072459 0.001920564 0.006670212 6 1 -0.002198324 0.000171298 -0.005769108 7 6 -0.006517072 -0.002485505 0.012176314 8 1 0.000459787 0.008056439 -0.004196246 9 6 -0.001352813 -0.009063820 0.001615816 10 1 -0.004595960 -0.002910543 0.003530593 11 1 0.001855016 0.000838934 0.004173590 12 1 -0.002377456 0.003179219 -0.004711191 13 6 0.007577857 -0.003575039 -0.005227258 14 1 -0.002054500 -0.000195089 0.005902265 15 1 -0.003039199 -0.002480167 -0.004820202 16 6 0.000192788 0.008181263 -0.000686294 17 1 -0.002679678 -0.003382069 -0.003413749 18 1 0.005899265 0.005915443 0.002552771 19 6 -0.020419394 -0.018221388 0.017661714 20 8 0.034359863 -0.018608901 -0.022330150 21 6 -0.021343598 -0.027398963 0.003822991 22 8 -0.004189812 0.053927725 0.008168594 23 8 0.025179460 0.019917200 -0.011047091 ------------------------------------------------------------------- Cartesian Forces: Max 0.053927725 RMS 0.012012661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054542783 RMS 0.007312171 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= -2.95D-02 DEPred=-3.49D-02 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 6.56D-01 DXNew= 8.4853D-01 1.9673D+00 Trust test= 8.44D-01 RLast= 6.56D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00428 0.00465 0.00494 0.00741 0.00747 Eigenvalues --- 0.00960 0.01459 0.01752 0.02008 0.02839 Eigenvalues --- 0.03142 0.03583 0.03994 0.04209 0.04771 Eigenvalues --- 0.05035 0.05059 0.05155 0.05550 0.05938 Eigenvalues --- 0.06157 0.06499 0.07172 0.07482 0.07668 Eigenvalues --- 0.07995 0.08395 0.09339 0.09643 0.10965 Eigenvalues --- 0.13560 0.15772 0.15969 0.16475 0.18770 Eigenvalues --- 0.21657 0.23263 0.24584 0.25001 0.25335 Eigenvalues --- 0.25659 0.26254 0.27881 0.28389 0.28820 Eigenvalues --- 0.29271 0.29777 0.34187 0.36474 0.36983 Eigenvalues --- 0.37209 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.41667 0.48730 Eigenvalues --- 0.69757 0.82568 0.97274 RFO step: Lambda=-2.41379323D-02 EMin= 4.27503138D-03 Quartic linear search produced a step of -0.10510. Iteration 1 RMS(Cart)= 0.06438338 RMS(Int)= 0.00206410 Iteration 2 RMS(Cart)= 0.00267154 RMS(Int)= 0.00072593 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00072592 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85713 0.00920 0.00545 0.02502 0.03045 2.88757 R2 2.55353 -0.00640 -0.00116 0.00131 0.00053 2.55406 R3 2.06895 -0.00270 -0.00356 -0.00133 -0.00488 2.06406 R4 2.91323 -0.00501 -0.00298 -0.01533 -0.01923 2.89401 R5 2.12435 -0.00391 -0.00765 0.00041 -0.00724 2.11711 R6 2.89965 0.00350 0.00334 -0.00314 0.00006 2.89970 R7 2.82507 0.00863 0.00450 0.02009 0.02495 2.85003 R8 2.91711 -0.00357 0.01247 -0.06887 -0.05555 2.86156 R9 2.11313 -0.00069 -0.00656 0.00446 -0.00211 2.11102 R10 2.91198 -0.00252 0.00244 -0.02812 -0.02580 2.88617 R11 2.06839 -0.00020 -0.00359 0.00401 0.00042 2.06882 R12 2.13664 -0.00371 -0.00846 0.00112 -0.00734 2.12930 R13 2.94119 0.00405 -0.00397 -0.00663 -0.01169 2.92950 R14 2.83685 0.01030 0.00561 0.01240 0.01757 2.85442 R15 2.11664 0.00025 -0.00686 0.00680 -0.00006 2.11658 R16 2.85976 0.01143 0.00695 -0.00416 0.00249 2.86225 R17 2.12748 -0.00302 -0.01143 0.02322 0.01179 2.13927 R18 2.11658 -0.00393 -0.00690 -0.00129 -0.00818 2.10840 R19 2.90076 -0.00496 0.00100 -0.01727 -0.01651 2.88425 R20 2.11733 -0.00380 -0.00703 -0.00053 -0.00756 2.10977 R21 2.13399 -0.00290 -0.00836 0.00310 -0.00525 2.12873 R22 2.27315 0.04466 0.00645 0.04460 0.05105 2.32419 R23 2.58970 0.03184 0.01123 0.06022 0.07234 2.66204 R24 2.26585 0.05454 0.00877 0.04256 0.05132 2.31717 R25 2.59835 0.03100 0.00968 0.06194 0.07259 2.67094 A1 1.95992 0.00073 0.00160 0.00052 -0.00015 1.95977 A2 2.11148 -0.00071 0.00334 -0.01014 -0.00570 2.10578 A3 2.21013 -0.00005 -0.00478 0.00804 0.00428 2.21440 A4 1.75606 0.00388 -0.00162 0.04021 0.03828 1.79435 A5 1.96473 -0.00079 -0.00023 0.00929 0.00941 1.97414 A6 1.80085 0.00107 0.00154 0.01494 0.01730 1.81815 A7 1.96255 -0.00143 -0.00196 -0.00861 -0.01075 1.95180 A8 2.07815 -0.00538 0.00387 -0.06771 -0.06438 2.01377 A9 1.89155 0.00290 -0.00138 0.01812 0.01509 1.90664 A10 1.90721 0.00155 0.00392 -0.01959 -0.01598 1.89123 A11 1.95915 -0.00218 -0.00140 -0.01486 -0.01576 1.94339 A12 1.85420 0.00398 0.00090 0.03747 0.03838 1.89258 A13 1.89056 0.00166 0.00124 0.01709 0.01839 1.90895 A14 1.86189 -0.00508 -0.00312 -0.01315 -0.01630 1.84560 A15 1.98741 -0.00003 -0.00146 -0.00813 -0.00954 1.97787 A16 2.01390 -0.00080 -0.00591 0.00731 -0.00067 2.01322 A17 2.18031 0.00104 -0.00086 0.00566 0.00549 2.18579 A18 2.08710 -0.00033 0.00696 -0.01557 -0.00780 2.07930 A19 1.80961 0.00405 -0.00394 0.03833 0.03429 1.84389 A20 1.87777 -0.00074 -0.00060 0.01281 0.01201 1.88978 A21 2.09899 -0.00617 0.00271 -0.05273 -0.04968 2.04931 A22 1.99110 -0.00343 0.00199 -0.03744 -0.03568 1.95542 A23 1.90418 -0.00169 0.00300 -0.00826 -0.00410 1.90008 A24 1.78994 0.00730 -0.00274 0.04081 0.03808 1.82802 A25 1.92612 0.00021 -0.00122 0.00853 0.00651 1.93263 A26 1.97152 0.00056 0.00186 -0.02284 -0.02106 1.95045 A27 1.99529 -0.00575 -0.00395 -0.00048 -0.00275 1.99254 A28 1.93442 -0.00193 -0.00142 -0.01084 -0.01194 1.92248 A29 1.77875 0.00645 0.00140 0.02892 0.02919 1.80793 A30 1.84757 0.00090 0.00331 0.00097 0.00358 1.85114 A31 1.89744 -0.00017 -0.00361 0.01419 0.00991 1.90735 A32 1.98336 -0.00176 0.00409 -0.03578 -0.03106 1.95230 A33 1.87508 0.00137 -0.00120 0.02057 0.01861 1.89368 A34 1.87319 -0.00037 0.00165 -0.01010 -0.00857 1.86462 A35 1.90048 0.00144 0.00091 0.01222 0.01306 1.91354 A36 1.93291 -0.00039 -0.00195 0.00081 -0.00087 1.93205 A37 1.94148 0.00027 -0.00213 0.00030 -0.00266 1.93882 A38 1.98900 -0.00216 0.00306 -0.02618 -0.02233 1.96667 A39 1.80365 0.00299 -0.00122 0.03651 0.03517 1.83883 A40 1.91384 0.00333 -0.00286 0.03015 0.02718 1.94102 A41 1.90813 -0.00313 0.00222 -0.02167 -0.01888 1.88925 A42 1.90355 -0.00160 0.00123 -0.02097 -0.01960 1.88395 A43 2.29231 0.00432 -0.01233 0.03705 0.02570 2.31802 A44 1.94238 -0.00469 0.00505 -0.03312 -0.02982 1.91256 A45 2.04154 0.00034 0.00779 -0.00525 0.00352 2.04506 A46 2.32435 0.00106 -0.01031 0.00847 -0.00124 2.32310 A47 1.93659 -0.00425 0.00197 -0.01672 -0.01649 1.92010 A48 2.02223 0.00318 0.00834 0.00845 0.01740 2.03963 A49 1.91360 -0.00366 -0.00984 0.02098 0.01061 1.92421 D1 -1.21961 0.00358 -0.01187 0.11201 0.10070 -1.11891 D2 2.97081 0.00335 -0.00856 0.09428 0.08558 3.05639 D3 0.93546 -0.00033 -0.00771 0.05982 0.05251 0.98798 D4 1.86404 0.00303 -0.00722 0.08479 0.07815 1.94219 D5 -0.22872 0.00280 -0.00391 0.06706 0.06302 -0.16570 D6 -2.26407 -0.00088 -0.00306 0.03260 0.02996 -2.23411 D7 0.18030 -0.00469 0.01162 -0.12322 -0.11100 0.06929 D8 -2.89490 -0.00309 0.00596 -0.07662 -0.07012 -2.96502 D9 -2.89939 -0.00408 0.00657 -0.09338 -0.08633 -2.98572 D10 0.30860 -0.00248 0.00091 -0.04678 -0.04545 0.26315 D11 -0.93722 0.00010 0.00311 -0.03022 -0.02786 -0.96507 D12 1.17777 -0.00211 0.00312 -0.04740 -0.04515 1.13262 D13 -3.06897 0.00297 0.00072 -0.01702 -0.01796 -3.08693 D14 1.15711 0.00079 0.00107 0.00031 0.00095 1.15806 D15 -3.01109 -0.00142 0.00109 -0.01688 -0.01634 -3.02743 D16 -0.97464 0.00366 -0.00132 0.01351 0.01085 -0.96379 D17 -2.88661 -0.00154 0.00067 -0.04687 -0.04530 -2.93191 D18 -0.77163 -0.00375 0.00069 -0.06405 -0.06259 -0.83422 D19 1.26482 0.00133 -0.00172 -0.03367 -0.03540 1.22942 D20 -1.15878 0.00227 -0.00110 0.03787 0.03717 -1.12161 D21 2.94999 -0.00074 0.00213 0.01753 0.02028 2.97027 D22 0.88676 0.00040 -0.00015 0.03305 0.03356 0.92031 D23 0.76601 0.00532 -0.00019 0.06672 0.06529 0.83130 D24 -1.40840 0.00232 0.00303 0.04637 0.04839 -1.36001 D25 2.81155 0.00345 0.00075 0.06190 0.06167 2.87322 D26 3.03784 0.00130 -0.00097 0.01121 0.00969 3.04753 D27 0.86342 -0.00171 0.00225 -0.00913 -0.00720 0.85622 D28 -1.19981 -0.00058 -0.00003 0.00640 0.00607 -1.19373 D29 0.85928 0.00155 -0.01070 0.09812 0.08723 0.94651 D30 -2.34490 0.00010 -0.00542 0.05499 0.04953 -2.29537 D31 2.95700 0.00329 -0.00736 0.09679 0.08969 3.04669 D32 -0.24718 0.00183 -0.00208 0.05366 0.05199 -0.19519 D33 -1.14334 0.00465 -0.00946 0.10341 0.09439 -1.04895 D34 1.93566 0.00320 -0.00417 0.06028 0.05669 1.99235 D35 -0.79470 -0.00015 0.00251 -0.04981 -0.04710 -0.84180 D36 1.38163 -0.00212 0.00108 -0.07450 -0.07315 1.30848 D37 -2.78726 -0.00489 0.00387 -0.09147 -0.08665 -2.87391 D38 -2.93400 0.00053 0.00092 -0.03023 -0.02930 -2.96330 D39 -0.75767 -0.00144 -0.00052 -0.05492 -0.05535 -0.81302 D40 1.35663 -0.00421 0.00227 -0.07189 -0.06885 1.28778 D41 1.20296 0.00260 0.00378 -0.02251 -0.01861 1.18435 D42 -2.90390 0.00063 0.00234 -0.04720 -0.04465 -2.94855 D43 -0.78960 -0.00213 0.00513 -0.06417 -0.05815 -0.84776 D44 2.88327 0.00139 -0.00046 0.04265 0.04162 2.92489 D45 -1.31530 -0.00032 0.00165 0.01697 0.01817 -1.29713 D46 0.82922 -0.00097 0.00095 0.00939 0.00990 0.83912 D47 0.84999 0.00012 -0.00387 0.05337 0.04968 0.89967 D48 2.93460 -0.00159 -0.00176 0.02769 0.02623 2.96082 D49 -1.20406 -0.00225 -0.00246 0.02012 0.01796 -1.18611 D50 -1.23453 0.00151 -0.00253 0.04584 0.04337 -1.19116 D51 0.85008 -0.00020 -0.00042 0.02016 0.01991 0.87000 D52 2.99460 -0.00086 -0.00112 0.01258 0.01165 3.00625 D53 -0.21351 0.00025 -0.00298 0.04076 0.03845 -0.17507 D54 -2.41091 0.00079 -0.00347 0.07204 0.06947 -2.34144 D55 1.91266 -0.00270 -0.00738 0.06071 0.05560 1.96826 D56 1.78355 0.00286 -0.00712 0.07527 0.06790 1.85146 D57 -0.41384 0.00340 -0.00761 0.10654 0.09893 -0.31491 D58 -2.37346 -0.00010 -0.01152 0.09521 0.08506 -2.28840 D59 -2.44321 0.00370 -0.00429 0.07252 0.06839 -2.37481 D60 1.64259 0.00424 -0.00478 0.10380 0.09942 1.74201 D61 -0.31703 0.00074 -0.00869 0.09247 0.08555 -0.23148 D62 1.47112 -0.00318 0.00326 -0.09298 -0.08880 1.38232 D63 -1.80355 -0.00366 0.00992 -0.10716 -0.09516 -1.89871 D64 -0.61394 -0.00277 0.00402 -0.09988 -0.09623 -0.71017 D65 2.39457 -0.00325 0.01068 -0.11407 -0.10258 2.29199 D66 -2.73103 -0.00194 0.00183 -0.07468 -0.07341 -2.80444 D67 0.27748 -0.00242 0.00849 -0.08887 -0.07977 0.19772 D68 -0.77301 -0.00055 0.00598 -0.10277 -0.09727 -0.87028 D69 2.36122 -0.00151 0.00652 -0.06625 -0.05939 2.30183 D70 -2.85079 -0.00207 0.00848 -0.13114 -0.12267 -2.97346 D71 0.28344 -0.00302 0.00902 -0.09462 -0.08479 0.19865 D72 1.40843 -0.00297 0.00815 -0.13164 -0.12330 1.28513 D73 -1.74052 -0.00392 0.00869 -0.09512 -0.08542 -1.82595 D74 0.24921 -0.00087 0.00425 -0.05300 -0.04950 0.19970 D75 2.46536 -0.00097 0.00457 -0.06413 -0.06011 2.40526 D76 -1.73166 -0.00281 0.00564 -0.08471 -0.07948 -1.81114 D77 -1.80287 -0.00219 0.00868 -0.08762 -0.07932 -1.88219 D78 0.41329 -0.00229 0.00900 -0.09874 -0.08993 0.32336 D79 2.49945 -0.00414 0.01008 -0.11933 -0.10930 2.39015 D80 2.42453 -0.00239 0.00727 -0.08320 -0.07631 2.34822 D81 -1.64250 -0.00249 0.00759 -0.09433 -0.08691 -1.72941 D82 0.44366 -0.00433 0.00867 -0.11491 -0.10629 0.33737 D83 -0.10796 0.00127 -0.00308 0.03416 0.03057 -0.07739 D84 2.92162 0.00128 0.00165 0.02621 0.02773 2.94935 D85 -0.12194 0.00219 -0.00314 0.04420 0.03979 -0.08215 D86 3.01369 0.00142 -0.00273 0.07382 0.07073 3.08442 Item Value Threshold Converged? Maximum Force 0.054543 0.000450 NO RMS Force 0.007312 0.000300 NO Maximum Displacement 0.289061 0.001800 NO RMS Displacement 0.064447 0.001200 NO Predicted change in Energy=-1.803437D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.757560 -0.040657 0.140046 2 6 0 -1.337649 0.436216 -0.162186 3 6 0 -3.043254 2.358793 0.052465 4 6 0 -3.621096 0.987232 0.296376 5 1 0 -3.000232 -1.105601 0.135051 6 1 0 -4.646510 0.899526 0.669681 7 6 0 -1.494895 1.134114 -1.516264 8 1 0 -1.959259 0.368749 -2.200526 9 6 0 -2.408547 2.371373 -1.322313 10 1 0 -3.178529 2.413545 -2.134623 11 1 0 -3.832632 3.147591 0.103442 12 1 0 -0.593453 -0.399949 -0.208401 13 6 0 -1.899307 2.583448 1.039151 14 1 0 -1.310363 3.498361 0.726709 15 1 0 -2.273748 2.777422 2.072103 16 6 0 -0.991691 1.356576 1.015866 17 1 0 0.085270 1.650469 1.030747 18 1 0 -1.198037 0.747604 1.940812 19 6 0 -0.245252 1.677591 -2.167891 20 8 0 0.659689 1.148552 -2.811224 21 6 0 -1.478597 3.541984 -1.565186 22 8 0 -1.595675 4.752151 -1.405997 23 8 0 -0.259579 3.085245 -2.115723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528037 0.000000 3 C 2.417985 2.579044 0.000000 4 C 1.351551 2.393330 1.508168 0.000000 5 H 1.092255 2.286860 3.465645 2.188938 0.000000 6 H 2.175452 3.443141 2.254073 1.094771 2.648885 7 C 2.391187 1.531442 2.521541 2.797851 3.163732 8 H 2.506626 2.132083 3.195511 3.062473 2.951652 9 C 2.842216 2.497509 1.514274 2.450770 3.816195 10 H 3.372601 3.345022 2.191951 2.853066 4.191371 11 H 3.364825 3.694192 1.117103 2.179248 4.333997 12 H 2.221230 1.120328 3.698680 3.368337 2.531499 13 C 2.903604 2.523743 1.527297 2.462555 3.954556 14 H 3.868230 3.188670 2.180856 3.439541 4.939857 15 H 3.450867 3.368913 2.201438 2.858904 4.399752 16 C 2.416116 1.534457 2.478204 2.750973 3.297331 17 H 3.425630 2.218603 3.353569 3.836187 4.233027 18 H 2.509228 2.130506 3.092994 2.938164 3.153260 19 C 3.819770 2.599461 3.636322 4.236217 4.543084 20 O 4.669240 3.393256 4.834996 5.292289 5.211215 21 C 4.168799 3.410876 2.542615 3.818701 5.177473 22 O 5.168291 4.498994 3.154483 4.601632 6.217786 23 O 4.593438 3.463510 3.602447 4.638931 5.490023 6 7 8 9 10 6 H 0.000000 7 C 3.842664 0.000000 8 H 3.967509 1.126779 0.000000 9 C 3.338091 1.550222 2.232403 0.000000 10 H 3.508752 2.203165 2.381628 1.120044 0.000000 11 H 2.456994 3.484617 4.066910 2.159470 2.444506 12 H 4.345910 2.208269 2.534735 3.495081 4.278866 13 C 3.243336 2.965512 3.924792 2.425038 3.426093 14 H 4.229311 3.264145 4.334079 2.583524 3.585260 15 H 3.335158 4.022866 4.914872 3.421272 4.318284 16 C 3.699519 2.591214 3.501024 2.916226 3.978068 17 H 4.804584 3.041514 4.032868 3.503672 4.610231 18 H 3.678426 3.491259 4.227726 3.840565 4.827719 19 C 5.294173 1.510494 2.156839 2.424084 3.024376 20 O 6.350942 2.513834 2.799988 3.623013 4.097550 21 C 4.691790 2.408423 3.271715 1.514637 2.118350 22 O 5.334675 3.621120 4.469640 2.517115 2.916402 23 O 5.637465 2.385848 3.205535 2.399412 2.995298 11 12 13 14 15 11 H 0.000000 12 H 4.813997 0.000000 13 C 2.220710 3.487449 0.000000 14 H 2.621706 4.072495 1.132051 0.000000 15 H 2.538261 4.256733 1.115716 1.804979 0.000000 16 C 3.480115 2.177798 1.526278 2.184584 2.185889 17 H 4.295489 2.490054 2.192958 2.335581 2.814145 18 H 4.009608 2.510282 2.162197 3.008875 2.300989 19 C 4.493234 2.876981 3.720429 3.581672 4.827212 20 O 5.715977 3.277638 4.840741 4.681846 5.924960 21 C 2.912276 4.261829 2.806841 2.298475 3.800881 22 O 3.139585 5.383570 3.282410 2.490347 4.056664 23 O 4.206577 3.986970 3.590785 3.058469 4.657201 16 17 18 19 20 16 C 0.000000 17 H 1.116440 0.000000 18 H 1.126477 1.813908 0.000000 19 C 3.285808 3.215784 4.319041 0.000000 20 O 4.173362 3.916966 5.117983 1.229910 0.000000 21 C 3.416858 3.572447 4.492137 2.315244 3.442876 22 O 4.214279 4.287625 5.234085 3.443406 4.477417 23 O 3.651183 3.475309 4.775012 1.408693 2.253787 21 22 23 21 C 0.000000 22 O 1.226194 0.000000 23 O 1.413403 2.251098 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.180383 -1.114032 -0.534693 2 6 0 -0.943053 -1.326780 0.336312 3 6 0 -1.273357 1.123237 -0.398387 4 6 0 -2.357761 0.184541 -0.864745 5 1 0 -2.767361 -1.965630 -0.885776 6 1 0 -3.250854 0.598092 -1.344205 7 6 0 0.201594 -0.912645 -0.592983 8 1 0 0.084437 -1.543477 -1.519243 9 6 0 0.057233 0.600471 -0.897658 10 1 0 0.192041 0.787943 -1.993641 11 1 0 -1.435201 2.157406 -0.788541 12 1 0 -0.830787 -2.383848 0.690061 13 6 0 -1.199327 1.056607 1.125659 14 1 0 -0.253462 1.570004 1.476805 15 1 0 -2.053658 1.589072 1.606721 16 6 0 -1.172782 -0.410534 1.545559 17 1 0 -0.432675 -0.583322 2.363376 18 1 0 -2.192977 -0.683775 1.937340 19 6 0 1.610964 -1.066964 -0.071968 20 8 0 2.361568 -2.035491 0.033990 21 6 0 1.260956 1.217145 -0.215831 22 8 0 1.592704 2.375364 0.012260 23 8 0 2.160227 0.204034 0.187438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2881294 0.8845907 0.6598313 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6057090260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\3_exo_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999433 -0.027038 -0.011287 0.016562 Ang= -3.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.147058046146 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9969 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 0.000377482 0.011719611 -0.005176026 2 6 -0.008318357 -0.009224607 0.004240766 3 6 -0.006526898 -0.002774566 0.008120942 4 6 0.005558071 -0.006920377 0.004394079 5 1 0.001771444 0.001082232 0.005207642 6 1 -0.001060977 0.000013376 -0.005364309 7 6 0.003773955 -0.002832663 0.002700923 8 1 0.000956370 0.004224701 -0.003317504 9 6 0.006765182 0.000137790 -0.020446116 10 1 -0.004034646 -0.001627452 0.000183466 11 1 0.000382314 0.002121654 0.003656162 12 1 -0.002430255 0.000794169 -0.002565324 13 6 0.008787705 0.002821211 0.002967099 14 1 -0.003234651 -0.003478092 0.005040678 15 1 -0.002288595 -0.001103376 0.000240026 16 6 -0.001154057 0.000024049 0.001639625 17 1 -0.000517439 -0.000196422 -0.003138087 18 1 0.004427400 0.001801526 0.000941566 19 6 0.002332541 0.002842217 -0.008281010 20 8 -0.015300547 0.014432732 0.017330916 21 6 0.008427856 0.003765971 -0.005314378 22 8 0.005404995 -0.016501634 -0.005363854 23 8 -0.004098893 -0.001122051 0.002302719 ------------------------------------------------------------------- Cartesian Forces: Max 0.020446116 RMS 0.006213388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026531314 RMS 0.003994372 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= -1.24D-02 DEPred=-1.80D-02 R= 6.85D-01 TightC=F SS= 1.41D+00 RLast= 6.56D-01 DXNew= 1.4270D+00 1.9679D+00 Trust test= 6.85D-01 RLast= 6.56D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00419 0.00447 0.00536 0.00729 0.00858 Eigenvalues --- 0.00972 0.01445 0.01840 0.02064 0.02988 Eigenvalues --- 0.03110 0.03580 0.04138 0.04322 0.04773 Eigenvalues --- 0.04999 0.05055 0.05144 0.05527 0.05627 Eigenvalues --- 0.06151 0.06496 0.07477 0.07656 0.07873 Eigenvalues --- 0.08066 0.08649 0.09138 0.09842 0.10720 Eigenvalues --- 0.13793 0.15655 0.15931 0.16461 0.18967 Eigenvalues --- 0.21493 0.23234 0.24622 0.24972 0.25296 Eigenvalues --- 0.25735 0.26161 0.27821 0.28445 0.28920 Eigenvalues --- 0.29367 0.29776 0.34175 0.36473 0.37006 Eigenvalues --- 0.37158 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.43710 0.48393 Eigenvalues --- 0.71948 0.85890 1.06052 RFO step: Lambda=-1.09106053D-02 EMin= 4.18591706D-03 Quartic linear search produced a step of -0.00942. Iteration 1 RMS(Cart)= 0.05852911 RMS(Int)= 0.00272304 Iteration 2 RMS(Cart)= 0.00289461 RMS(Int)= 0.00053835 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00053834 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88757 -0.00660 -0.00029 -0.01565 -0.01604 2.87153 R2 2.55406 -0.00671 -0.00001 -0.01659 -0.01664 2.53743 R3 2.06406 -0.00147 0.00005 -0.00448 -0.00443 2.05963 R4 2.89401 0.00243 0.00018 0.00146 0.00182 2.89582 R5 2.11711 -0.00210 0.00007 -0.00638 -0.00631 2.11080 R6 2.89970 0.00180 0.00000 0.00263 0.00247 2.90217 R7 2.85003 -0.00032 -0.00023 0.00035 0.00018 2.85021 R8 2.86156 0.01722 0.00052 0.04216 0.04282 2.90438 R9 2.11102 0.00139 0.00002 0.00278 0.00280 2.11382 R10 2.88617 0.00607 0.00024 0.01435 0.01448 2.90065 R11 2.06882 -0.00084 0.00000 -0.00165 -0.00166 2.06716 R12 2.12930 -0.00125 0.00007 -0.00447 -0.00440 2.12490 R13 2.92950 -0.00772 0.00011 -0.00863 -0.00851 2.92099 R14 2.85442 -0.00512 -0.00017 -0.00872 -0.00843 2.84599 R15 2.11658 0.00258 0.00000 0.00599 0.00599 2.12257 R16 2.86225 0.00078 -0.00002 0.00521 0.00468 2.86693 R17 2.13927 -0.00588 -0.00011 -0.00957 -0.00969 2.12958 R18 2.10840 0.00080 0.00008 -0.00013 -0.00006 2.10834 R19 2.88425 -0.00157 0.00016 -0.00399 -0.00422 2.88003 R20 2.10977 -0.00059 0.00007 -0.00309 -0.00302 2.10674 R21 2.12873 -0.00101 0.00005 -0.00339 -0.00334 2.12539 R22 2.32419 -0.02653 -0.00048 -0.01671 -0.01719 2.30700 R23 2.66204 -0.01158 -0.00068 -0.01375 -0.01390 2.64815 R24 2.31717 -0.01750 -0.00048 -0.00691 -0.00739 2.30978 R25 2.67094 -0.01508 -0.00068 -0.02019 -0.02088 2.65006 A1 1.95977 0.00309 0.00000 0.01129 0.01050 1.97028 A2 2.10578 -0.00200 0.00005 -0.00793 -0.00769 2.09809 A3 2.21440 -0.00100 -0.00004 -0.00113 -0.00097 2.21344 A4 1.79435 -0.00021 -0.00036 0.03063 0.03037 1.82472 A5 1.97414 0.00119 -0.00009 0.00705 0.00711 1.98125 A6 1.81815 -0.00059 -0.00016 0.01918 0.01953 1.83768 A7 1.95180 -0.00164 0.00010 -0.02316 -0.02328 1.92853 A8 2.01377 0.00184 0.00061 -0.03673 -0.03669 1.97708 A9 1.90664 -0.00039 -0.00014 0.00748 0.00628 1.91292 A10 1.89123 -0.00212 0.00015 -0.00552 -0.00559 1.88564 A11 1.94339 0.00154 0.00015 -0.00115 -0.00105 1.94234 A12 1.89258 -0.00122 -0.00036 0.00719 0.00701 1.89959 A13 1.90895 0.00119 -0.00017 0.01976 0.01994 1.92889 A14 1.84560 0.00227 0.00015 0.00384 0.00376 1.84935 A15 1.97787 -0.00170 0.00009 -0.02343 -0.02342 1.95445 A16 2.01322 -0.00052 0.00001 -0.00511 -0.00568 2.00754 A17 2.18579 0.00067 -0.00005 0.00695 0.00710 2.19289 A18 2.07930 -0.00007 0.00007 0.00016 0.00040 2.07971 A19 1.84389 -0.00060 -0.00032 0.03191 0.03179 1.87568 A20 1.88978 0.00330 -0.00011 0.01455 0.01338 1.90317 A21 2.04931 0.00097 0.00047 -0.03060 -0.02952 2.01979 A22 1.95542 -0.00056 0.00034 -0.01352 -0.01333 1.94209 A23 1.90008 0.00159 0.00004 0.00529 0.00506 1.90514 A24 1.82802 -0.00469 -0.00036 -0.00935 -0.00935 1.81868 A25 1.93263 -0.00396 -0.00006 -0.01750 -0.01751 1.91512 A26 1.95045 0.00070 0.00020 -0.00159 -0.00141 1.94905 A27 1.99254 0.00394 0.00003 -0.00915 -0.00938 1.98316 A28 1.92248 0.00173 0.00011 0.00953 0.00949 1.93197 A29 1.80793 -0.00226 -0.00027 -0.00068 -0.00143 1.80650 A30 1.85114 -0.00016 -0.00003 0.02144 0.02180 1.87294 A31 1.90735 0.00041 -0.00009 -0.00309 -0.00315 1.90421 A32 1.95230 0.00044 0.00029 -0.01301 -0.01248 1.93982 A33 1.89368 -0.00175 -0.00018 0.00622 0.00543 1.89911 A34 1.86462 -0.00075 0.00008 -0.00376 -0.00386 1.86076 A35 1.91354 0.00064 -0.00012 0.01026 0.01012 1.92366 A36 1.93205 0.00106 0.00001 0.00357 0.00397 1.93602 A37 1.93882 0.00048 0.00003 -0.00421 -0.00513 1.93369 A38 1.96667 -0.00088 0.00021 -0.01953 -0.01895 1.94772 A39 1.83883 0.00048 -0.00033 0.02622 0.02604 1.86487 A40 1.94102 0.00046 -0.00026 0.00361 0.00323 1.94425 A41 1.88925 0.00000 0.00018 0.00750 0.00803 1.89728 A42 1.88395 -0.00056 0.00018 -0.01161 -0.01142 1.87254 A43 2.31802 0.00122 -0.00024 0.01306 0.00953 2.32754 A44 1.91256 0.00742 0.00028 0.02556 0.02426 1.93681 A45 2.04506 -0.00845 -0.00003 -0.02291 -0.02623 2.01882 A46 2.32310 0.00330 0.00001 0.00536 0.00477 2.32787 A47 1.92010 0.00415 0.00016 0.01803 0.01705 1.93715 A48 2.03963 -0.00742 -0.00016 -0.02156 -0.02233 2.01730 A49 1.92421 -0.00437 -0.00010 -0.01969 -0.01884 1.90537 D1 -1.11891 -0.00036 -0.00095 0.04582 0.04484 -1.07407 D2 3.05639 0.00112 -0.00081 0.05070 0.04970 3.10609 D3 0.98798 0.00134 -0.00049 0.02608 0.02570 1.01368 D4 1.94219 0.00057 -0.00074 0.07349 0.07265 2.01483 D5 -0.16570 0.00206 -0.00059 0.07837 0.07750 -0.08819 D6 -2.23411 0.00228 -0.00028 0.05375 0.05350 -2.18060 D7 0.06929 -0.00085 0.00105 -0.05012 -0.04921 0.02008 D8 -2.96502 -0.00166 0.00066 -0.07207 -0.07154 -3.03657 D9 -2.98572 -0.00182 0.00081 -0.07956 -0.07890 -3.06462 D10 0.26315 -0.00263 0.00043 -0.10151 -0.10124 0.16191 D11 -0.96507 -0.00109 0.00026 -0.04833 -0.04858 -1.01365 D12 1.13262 -0.00037 0.00043 -0.03928 -0.03911 1.09351 D13 -3.08693 -0.00332 0.00017 -0.06031 -0.06023 3.13603 D14 1.15806 -0.00064 -0.00001 -0.03311 -0.03390 1.12416 D15 -3.02743 0.00008 0.00015 -0.02406 -0.02443 -3.05186 D16 -0.96379 -0.00287 -0.00010 -0.04509 -0.04555 -1.00935 D17 -2.93191 -0.00107 0.00043 -0.07354 -0.07308 -3.00499 D18 -0.83422 -0.00035 0.00059 -0.06449 -0.06362 -0.89783 D19 1.22942 -0.00330 0.00033 -0.08552 -0.08474 1.14468 D20 -1.12161 0.00090 -0.00035 0.04611 0.04577 -1.07584 D21 2.97027 0.00058 -0.00019 0.05971 0.05975 3.03002 D22 0.92031 0.00142 -0.00032 0.06789 0.06783 0.98815 D23 0.83130 0.00114 -0.00061 0.07761 0.07640 0.90770 D24 -1.36001 0.00082 -0.00046 0.09121 0.09038 -1.26963 D25 2.87322 0.00165 -0.00058 0.09939 0.09846 2.97169 D26 3.04753 0.00003 -0.00009 0.02330 0.02275 3.07028 D27 0.85622 -0.00029 0.00007 0.03690 0.03673 0.89295 D28 -1.19373 0.00055 -0.00006 0.04508 0.04482 -1.14892 D29 0.94651 0.00088 -0.00082 0.04261 0.04159 0.98810 D30 -2.29537 0.00168 -0.00047 0.06361 0.06284 -2.23253 D31 3.04669 0.00192 -0.00084 0.06276 0.06198 3.10867 D32 -0.19519 0.00273 -0.00049 0.08376 0.08324 -0.11196 D33 -1.04895 -0.00006 -0.00089 0.03726 0.03648 -1.01247 D34 1.99235 0.00074 -0.00053 0.05826 0.05773 2.05009 D35 -0.84180 0.00003 0.00044 -0.03139 -0.03084 -0.87264 D36 1.30848 -0.00010 0.00069 -0.03290 -0.03218 1.27630 D37 -2.87391 0.00309 0.00082 -0.01256 -0.01143 -2.88534 D38 -2.96330 -0.00126 0.00028 -0.03854 -0.03822 -3.00152 D39 -0.81302 -0.00138 0.00052 -0.04005 -0.03956 -0.85258 D40 1.28778 0.00180 0.00065 -0.01971 -0.01881 1.26897 D41 1.18435 -0.00123 0.00018 -0.02376 -0.02351 1.16084 D42 -2.94855 -0.00136 0.00042 -0.02527 -0.02485 -2.97341 D43 -0.84776 0.00182 0.00055 -0.00493 -0.00410 -0.85186 D44 2.92489 0.00008 -0.00039 0.04301 0.04246 2.96736 D45 -1.29713 -0.00032 -0.00017 0.02842 0.02825 -1.26888 D46 0.83912 0.00010 -0.00009 0.02873 0.02882 0.86794 D47 0.89967 0.00196 -0.00047 0.04402 0.04365 0.94332 D48 2.96082 0.00156 -0.00025 0.02943 0.02944 2.99026 D49 -1.18611 0.00199 -0.00017 0.02974 0.03001 -1.15610 D50 -1.19116 -0.00003 -0.00041 0.03059 0.03017 -1.16099 D51 0.87000 -0.00042 -0.00019 0.01600 0.01596 0.88595 D52 3.00625 0.00000 -0.00011 0.01631 0.01653 3.02278 D53 -0.17507 0.00091 -0.00036 0.03896 0.03856 -0.13651 D54 -2.34144 0.00156 -0.00065 0.04651 0.04595 -2.29548 D55 1.96826 0.00215 -0.00052 0.01832 0.01756 1.98582 D56 1.85146 0.00189 -0.00064 0.07910 0.07800 1.92946 D57 -0.31491 0.00254 -0.00093 0.08665 0.08540 -0.22952 D58 -2.28840 0.00313 -0.00080 0.05845 0.05700 -2.23140 D59 -2.37481 0.00070 -0.00064 0.07292 0.07188 -2.30293 D60 1.74201 0.00135 -0.00094 0.08047 0.07928 1.82129 D61 -0.23148 0.00194 -0.00081 0.05228 0.05089 -0.18059 D62 1.38232 -0.00261 0.00084 -0.15932 -0.15890 1.22342 D63 -1.89871 -0.00141 0.00090 -0.01666 -0.01610 -1.91480 D64 -0.71017 -0.00376 0.00091 -0.18453 -0.18419 -0.89436 D65 2.29199 -0.00256 0.00097 -0.04187 -0.04139 2.25060 D66 -2.80444 -0.00133 0.00069 -0.16626 -0.16607 -2.97051 D67 0.19772 -0.00013 0.00075 -0.02360 -0.02327 0.17445 D68 -0.87028 -0.00353 0.00092 -0.00812 -0.00719 -0.87748 D69 2.30183 -0.00477 0.00056 -0.08577 -0.08566 2.21617 D70 -2.97346 0.00067 0.00115 0.01874 0.01999 -2.95347 D71 0.19865 -0.00058 0.00080 -0.05891 -0.05847 0.14018 D72 1.28513 -0.00022 0.00116 -0.00040 0.00083 1.28596 D73 -1.82595 -0.00146 0.00080 -0.07805 -0.07763 -1.90358 D74 0.19970 -0.00141 0.00047 -0.06050 -0.06014 0.13957 D75 2.40526 -0.00184 0.00057 -0.08669 -0.08640 2.31886 D76 -1.81114 -0.00226 0.00075 -0.09410 -0.09348 -1.90462 D77 -1.88219 -0.00124 0.00075 -0.06646 -0.06560 -1.94779 D78 0.32336 -0.00167 0.00085 -0.09264 -0.09186 0.23151 D79 2.39015 -0.00208 0.00103 -0.10006 -0.09894 2.29121 D80 2.34822 -0.00134 0.00072 -0.07028 -0.06954 2.27868 D81 -1.72941 -0.00178 0.00082 -0.09646 -0.09580 -1.82521 D82 0.33737 -0.00219 0.00100 -0.10388 -0.10288 0.23450 D83 -0.07739 -0.00033 -0.00029 -0.01407 -0.01375 -0.09114 D84 2.94935 0.00128 -0.00026 0.10595 0.10383 3.05317 D85 -0.08215 0.00058 -0.00037 0.04708 0.04633 -0.03582 D86 3.08442 -0.00061 -0.00067 -0.01686 -0.01727 3.06714 Item Value Threshold Converged? Maximum Force 0.026531 0.000450 NO RMS Force 0.003994 0.000300 NO Maximum Displacement 0.429468 0.001800 NO RMS Displacement 0.058680 0.001200 NO Predicted change in Energy=-7.587908D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786910 -0.033767 0.162857 2 6 0 -1.376509 0.416391 -0.179428 3 6 0 -3.049375 2.355962 0.055836 4 6 0 -3.644302 0.990974 0.296109 5 1 0 -3.023446 -1.095815 0.226197 6 1 0 -4.683344 0.913569 0.629278 7 6 0 -1.517095 1.131175 -1.527604 8 1 0 -1.959107 0.396230 -2.254837 9 6 0 -2.431547 2.364864 -1.351422 10 1 0 -3.220363 2.391601 -2.150586 11 1 0 -3.823063 3.158382 0.149415 12 1 0 -0.646525 -0.425461 -0.257330 13 6 0 -1.882393 2.566562 1.030464 14 1 0 -1.320600 3.498437 0.737278 15 1 0 -2.251301 2.730442 2.070563 16 6 0 -0.961792 1.353789 0.964189 17 1 0 0.107038 1.658726 0.877672 18 1 0 -1.066280 0.768996 1.919213 19 6 0 -0.244972 1.693627 -2.105084 20 8 0 0.755456 1.183521 -2.583960 21 6 0 -1.498708 3.535496 -1.598522 22 8 0 -1.605181 4.742365 -1.436945 23 8 0 -0.250587 3.094269 -2.061239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519550 0.000000 3 C 2.406480 2.572113 0.000000 4 C 1.342748 2.387293 1.508265 0.000000 5 H 1.089911 2.272377 3.456075 2.178310 0.000000 6 H 2.170589 3.440400 2.253706 1.093893 2.637302 7 C 2.413955 1.532403 2.520965 2.805458 3.210045 8 H 2.591409 2.155724 3.220007 3.114631 3.084565 9 C 2.858802 2.506635 1.536933 2.464286 3.849093 10 H 3.379691 3.344655 2.213324 2.850929 4.224919 11 H 3.356130 3.689482 1.118583 2.179709 4.329373 12 H 2.216130 1.116988 3.688913 3.361436 2.516530 13 C 2.886625 2.518530 1.534959 2.475092 3.919419 14 H 3.867363 3.215973 2.181347 3.446969 4.926260 15 H 3.401040 3.344032 2.199155 2.848664 4.317190 16 C 2.428683 1.535762 2.487460 2.788158 3.285667 17 H 3.427890 2.204942 3.335340 3.854433 4.220408 18 H 2.586461 2.150550 3.150126 3.054494 3.189721 19 C 3.819541 2.572908 3.601797 4.220769 4.575562 20 O 4.644905 3.303867 4.777015 5.262104 5.231868 21 C 4.183487 3.428933 2.555929 3.829856 5.206099 22 O 5.173712 4.510842 3.163703 4.608083 6.233928 23 O 4.600451 3.461206 3.586129 4.636620 5.520680 6 7 8 9 10 6 H 0.000000 7 C 3.837268 0.000000 8 H 4.000904 1.124449 0.000000 9 C 3.331669 1.545720 2.216952 0.000000 10 H 3.471677 2.208598 2.362868 1.123214 0.000000 11 H 2.451436 3.498492 4.109044 2.195108 2.498240 12 H 4.344536 2.189659 2.527465 3.488446 4.259684 13 C 3.276990 2.955924 3.938201 2.452679 3.455410 14 H 4.242789 3.282107 4.357078 2.623329 3.629592 15 H 3.360531 4.005436 4.923719 3.446174 4.344191 16 C 3.762434 2.562606 3.503382 2.923098 3.984974 17 H 4.854351 2.949825 3.959224 3.451362 4.558404 18 H 3.842913 3.494989 4.284715 3.886875 4.882231 19 C 5.271089 1.506032 2.154976 2.408252 3.056500 20 O 6.322841 2.506615 2.845522 3.615482 4.177847 21 C 4.688231 2.405437 3.240017 1.517112 2.139479 22 O 5.329545 3.613402 4.436564 2.518474 2.940100 23 O 5.625271 2.396361 3.199365 2.406753 3.053080 11 12 13 14 15 11 H 0.000000 12 H 4.806222 0.000000 13 C 2.211944 3.483961 0.000000 14 H 2.592979 4.103731 1.126926 0.000000 15 H 2.518805 4.237230 1.115686 1.798241 0.000000 16 C 3.479551 2.181109 1.524045 2.186263 2.186794 17 H 4.269076 2.489965 2.192109 2.332895 2.851898 18 H 4.054774 2.517988 2.164984 2.985213 2.296617 19 C 4.475601 2.840066 3.643463 3.534592 4.747249 20 O 5.686321 3.157147 4.683493 4.549667 5.753098 21 C 2.932597 4.267809 2.828006 2.342873 3.831018 22 O 3.153497 5.386738 3.301375 2.521029 4.094866 23 O 4.201629 3.974840 3.535519 3.023240 4.605108 16 17 18 19 20 16 C 0.000000 17 H 1.114841 0.000000 18 H 1.124709 1.803636 0.000000 19 C 3.170135 3.003658 4.210042 0.000000 20 O 3.945541 3.553753 4.875358 1.220814 0.000000 21 C 3.408168 3.497459 4.496106 2.284938 3.403547 22 O 4.202600 4.218765 5.228946 3.404613 4.421948 23 O 3.562064 3.290270 4.681479 1.401340 2.221782 21 22 23 21 C 0.000000 22 O 1.222283 0.000000 23 O 1.402353 2.222812 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.249793 -0.999624 -0.532100 2 6 0 -0.982475 -1.321552 0.242045 3 6 0 -1.249069 1.177239 -0.306346 4 6 0 -2.380952 0.310005 -0.797883 5 1 0 -2.914147 -1.801285 -0.854403 6 1 0 -3.253115 0.782678 -1.258875 7 6 0 0.156480 -0.881217 -0.683776 8 1 0 0.045380 -1.447847 -1.648646 9 6 0 0.057808 0.643993 -0.914529 10 1 0 0.135053 0.885704 -2.008703 11 1 0 -1.405179 2.247975 -0.589863 12 1 0 -0.880580 -2.403521 0.500160 13 6 0 -1.111508 0.999112 1.212024 14 1 0 -0.160628 1.495887 1.556993 15 1 0 -1.948094 1.500794 1.753498 16 6 0 -1.072884 -0.490778 1.530535 17 1 0 -0.244029 -0.734734 2.235060 18 1 0 -2.036140 -0.776697 2.035864 19 6 0 1.549515 -1.084628 -0.148789 20 8 0 2.229126 -2.076193 0.064081 21 6 0 1.306072 1.185334 -0.243397 22 8 0 1.683323 2.311895 0.043863 23 8 0 2.152841 0.142267 0.158583 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2984589 0.8933885 0.6698101 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.7492550889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\3_exo_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999630 -0.019460 -0.010223 0.016048 Ang= -3.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.154284254874 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9967 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 0.006331878 0.003601097 -0.006624325 2 6 -0.004001946 -0.004897676 0.003946586 3 6 -0.000483226 0.000754594 -0.000988139 4 6 0.001461138 0.003994469 0.004371751 5 1 0.000778102 -0.001126174 0.003220052 6 1 -0.000973099 0.000103682 -0.003294789 7 6 -0.001591191 -0.001585707 -0.001264477 8 1 0.000991592 0.001600825 -0.001396635 9 6 -0.002105904 0.002677827 -0.006002382 10 1 -0.001376096 -0.000853124 0.003122140 11 1 0.001694711 0.000875239 0.000410018 12 1 -0.001129775 -0.001686582 -0.000898518 13 6 0.001863961 0.000543581 -0.001326064 14 1 -0.001338819 -0.001927731 0.002861068 15 1 -0.002128617 -0.001496929 0.000700416 16 6 -0.001713992 -0.001630559 0.001998520 17 1 0.000943914 0.000999151 -0.002906414 18 1 0.002364319 0.000536077 -0.000381676 19 6 0.006418176 0.001472175 0.005484195 20 8 -0.002360044 0.000968646 0.000960845 21 6 0.002663560 0.003161340 0.004436238 22 8 -0.000502976 -0.004553036 -0.004317703 23 8 -0.005805667 -0.001531185 -0.002110709 ------------------------------------------------------------------- Cartesian Forces: Max 0.006624325 RMS 0.002814665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006761948 RMS 0.001257067 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= -7.23D-03 DEPred=-7.59D-03 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 6.19D-01 DXNew= 2.4000D+00 1.8562D+00 Trust test= 9.52D-01 RLast= 6.19D-01 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00401 0.00504 0.00553 0.00632 0.00851 Eigenvalues --- 0.00971 0.01439 0.01850 0.02069 0.03036 Eigenvalues --- 0.03080 0.03589 0.04224 0.04424 0.04802 Eigenvalues --- 0.04973 0.05021 0.05156 0.05384 0.05593 Eigenvalues --- 0.06069 0.06674 0.07525 0.07698 0.07898 Eigenvalues --- 0.08040 0.08780 0.09057 0.09744 0.10578 Eigenvalues --- 0.13922 0.15782 0.15964 0.16476 0.19063 Eigenvalues --- 0.21538 0.23279 0.24652 0.24914 0.25521 Eigenvalues --- 0.26085 0.26820 0.28417 0.28524 0.28781 Eigenvalues --- 0.29403 0.29833 0.34140 0.36462 0.36982 Eigenvalues --- 0.37191 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37458 0.43035 0.49025 Eigenvalues --- 0.70416 0.85262 0.98577 RFO step: Lambda=-6.72954149D-03 EMin= 4.01360215D-03 Quartic linear search produced a step of 0.48254. Iteration 1 RMS(Cart)= 0.07254577 RMS(Int)= 0.00324954 Iteration 2 RMS(Cart)= 0.00391776 RMS(Int)= 0.00105686 Iteration 3 RMS(Cart)= 0.00001011 RMS(Int)= 0.00105682 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87153 -0.00676 -0.00774 -0.02539 -0.03317 2.83836 R2 2.53743 0.00258 -0.00803 0.00761 0.00006 2.53748 R3 2.05963 0.00112 -0.00214 0.00277 0.00063 2.06026 R4 2.89582 0.00062 0.00088 -0.00666 -0.00631 2.88951 R5 2.11080 0.00060 -0.00305 -0.00042 -0.00347 2.10733 R6 2.90217 -0.00044 0.00119 -0.00596 -0.00518 2.89699 R7 2.85021 -0.00298 0.00009 -0.01566 -0.01514 2.83506 R8 2.90438 0.00016 0.02066 -0.02257 -0.00135 2.90303 R9 2.11382 -0.00051 0.00135 -0.00396 -0.00261 2.11121 R10 2.90065 0.00045 0.00699 -0.01228 -0.00525 2.89540 R11 2.06716 -0.00009 -0.00080 -0.00098 -0.00178 2.06538 R12 2.12490 -0.00053 -0.00212 -0.00472 -0.00685 2.11805 R13 2.92099 0.00185 -0.00411 -0.00108 -0.00637 2.91461 R14 2.84599 0.00007 -0.00407 -0.00113 -0.00635 2.83964 R15 2.12257 -0.00128 0.00289 -0.00620 -0.00331 2.11926 R16 2.86693 -0.00160 0.00226 -0.02611 -0.02324 2.84368 R17 2.12958 -0.00301 -0.00467 -0.00071 -0.00538 2.12420 R18 2.10834 0.00114 -0.00003 0.00184 0.00182 2.11016 R19 2.88003 0.00104 -0.00204 0.00576 0.00326 2.88329 R20 2.10674 0.00140 -0.00146 0.00260 0.00114 2.10788 R21 2.12539 -0.00082 -0.00161 -0.00525 -0.00686 2.11853 R22 2.30700 -0.00272 -0.00829 -0.00283 -0.01112 2.29588 R23 2.64815 -0.00188 -0.00671 -0.00602 -0.01228 2.63587 R24 2.30978 -0.00502 -0.00357 -0.01180 -0.01537 2.29441 R25 2.65006 -0.00313 -0.01008 -0.01201 -0.02063 2.62944 A1 1.97028 0.00095 0.00507 0.01328 0.01713 1.98741 A2 2.09809 -0.00081 -0.00371 -0.00827 -0.01256 2.08553 A3 2.21344 -0.00010 -0.00047 -0.00221 -0.00328 2.21016 A4 1.82472 -0.00090 0.01466 0.00919 0.02376 1.84847 A5 1.98125 0.00030 0.00343 -0.00116 0.00200 1.98325 A6 1.83768 -0.00020 0.00942 0.02073 0.03122 1.86890 A7 1.92853 0.00005 -0.01123 0.00058 -0.01021 1.91832 A8 1.97708 0.00040 -0.01771 -0.04427 -0.06312 1.91396 A9 1.91292 0.00031 0.00303 0.01411 0.01536 1.92828 A10 1.88564 -0.00086 -0.00270 -0.00664 -0.00964 1.87600 A11 1.94234 0.00114 -0.00051 0.01143 0.01078 1.95313 A12 1.89959 -0.00182 0.00338 -0.00556 -0.00177 1.89782 A13 1.92889 -0.00041 0.00962 0.00641 0.01679 1.94568 A14 1.84935 0.00191 0.00181 0.00434 0.00542 1.85477 A15 1.95445 0.00001 -0.01130 -0.01045 -0.02181 1.93264 A16 2.00754 0.00031 -0.00274 -0.00351 -0.00698 2.00056 A17 2.19289 0.00024 0.00343 0.00736 0.01004 2.20293 A18 2.07971 -0.00047 0.00019 0.00047 -0.00009 2.07961 A19 1.87568 -0.00030 0.01534 0.01747 0.03299 1.90868 A20 1.90317 0.00107 0.00646 0.00855 0.01321 1.91637 A21 2.01979 -0.00051 -0.01424 -0.03613 -0.04782 1.97197 A22 1.94209 -0.00007 -0.00643 -0.01023 -0.01637 1.92573 A23 1.90514 0.00053 0.00244 0.01147 0.01428 1.91942 A24 1.81868 -0.00072 -0.00451 0.00781 0.00158 1.82026 A25 1.91512 -0.00106 -0.00845 0.00619 -0.00321 1.91191 A26 1.94905 -0.00007 -0.00068 -0.01359 -0.01404 1.93501 A27 1.98316 0.00055 -0.00452 -0.02256 -0.02585 1.95731 A28 1.93197 0.00074 0.00458 0.00591 0.01065 1.94263 A29 1.80650 0.00000 -0.00069 0.00256 0.00038 1.80687 A30 1.87294 -0.00010 0.01052 0.02331 0.03383 1.90677 A31 1.90421 -0.00010 -0.00152 -0.00857 -0.01045 1.89376 A32 1.93982 -0.00031 -0.00602 -0.01658 -0.02196 1.91785 A33 1.89911 0.00038 0.00262 0.01234 0.01396 1.91308 A34 1.86076 0.00010 -0.00186 0.00625 0.00400 1.86475 A35 1.92366 -0.00026 0.00488 0.01125 0.01598 1.93964 A36 1.93602 0.00018 0.00192 -0.00490 -0.00216 1.93386 A37 1.93369 0.00007 -0.00248 -0.00257 -0.00720 1.92649 A38 1.94772 -0.00014 -0.00914 -0.02214 -0.03041 1.91731 A39 1.86487 -0.00052 0.01257 0.01441 0.02702 1.89189 A40 1.94425 -0.00015 0.00156 -0.00496 -0.00442 1.93983 A41 1.89728 0.00065 0.00387 0.01536 0.02048 1.91776 A42 1.87254 0.00010 -0.00551 0.00203 -0.00341 1.86913 A43 2.32754 0.00016 0.00460 0.00149 0.00420 2.33174 A44 1.93681 -0.00074 0.01170 -0.00206 0.00230 1.93912 A45 2.01882 0.00059 -0.01266 0.00109 -0.01341 2.00542 A46 2.32787 0.00068 0.00230 -0.00485 -0.00501 2.32286 A47 1.93715 -0.00027 0.00823 0.00295 0.00727 1.94443 A48 2.01730 -0.00037 -0.01077 0.00844 -0.00479 2.01251 A49 1.90537 0.00205 -0.00909 0.00862 -0.00229 1.90308 D1 -1.07407 0.00013 0.02164 0.01183 0.03367 -1.04039 D2 3.10609 0.00050 0.02398 0.00573 0.02924 3.13533 D3 1.01368 0.00008 0.01240 -0.02461 -0.01248 1.00120 D4 2.01483 0.00104 0.03505 0.06518 0.10025 2.11509 D5 -0.08819 0.00141 0.03740 0.05908 0.09582 0.00763 D6 -2.18060 0.00099 0.02582 0.02874 0.05410 -2.12650 D7 0.02008 0.00032 -0.02375 0.01291 -0.01109 0.00899 D8 -3.03657 -0.00068 -0.03452 -0.04732 -0.08219 -3.11876 D9 -3.06462 -0.00064 -0.03807 -0.04451 -0.08304 3.13552 D10 0.16191 -0.00164 -0.04885 -0.10474 -0.15414 0.00777 D11 -1.01365 -0.00070 -0.02344 -0.05580 -0.07988 -1.09353 D12 1.09351 -0.00035 -0.01887 -0.05293 -0.07175 1.02176 D13 3.13603 -0.00083 -0.02906 -0.05970 -0.09039 3.04564 D14 1.12416 -0.00086 -0.01636 -0.05129 -0.06863 1.05553 D15 -3.05186 -0.00051 -0.01179 -0.04842 -0.06050 -3.11236 D16 -1.00935 -0.00099 -0.02198 -0.05519 -0.07914 -1.08848 D17 -3.00499 -0.00012 -0.03526 -0.06474 -0.09959 -3.10458 D18 -0.89783 0.00023 -0.03070 -0.06186 -0.09145 -0.98928 D19 1.14468 -0.00024 -0.04089 -0.06863 -0.11009 1.03459 D20 -1.07584 0.00070 0.02208 0.04815 0.06994 -1.00590 D21 3.03002 0.00095 0.02883 0.07284 0.10217 3.13218 D22 0.98815 0.00121 0.03273 0.07377 0.10712 1.09526 D23 0.90770 -0.00030 0.03687 0.04977 0.08439 0.99209 D24 -1.26963 -0.00005 0.04361 0.07447 0.11661 -1.15302 D25 2.97169 0.00021 0.04751 0.07539 0.12156 3.09325 D26 3.07028 0.00029 0.01098 0.02942 0.03889 3.10918 D27 0.89295 0.00054 0.01773 0.05411 0.07112 0.96407 D28 -1.14892 0.00080 0.02163 0.05504 0.07607 -1.07285 D29 0.98810 0.00068 0.02007 -0.00420 0.01549 1.00358 D30 -2.23253 0.00164 0.03032 0.05222 0.08173 -2.15080 D31 3.10867 0.00031 0.02991 0.00648 0.03670 -3.13782 D32 -0.11196 0.00127 0.04017 0.06290 0.10294 -0.00901 D33 -1.01247 -0.00018 0.01760 -0.00295 0.01506 -0.99741 D34 2.05009 0.00078 0.02786 0.05347 0.08130 2.13139 D35 -0.87264 -0.00011 -0.01488 -0.03617 -0.05099 -0.92363 D36 1.27630 0.00003 -0.01553 -0.03358 -0.04925 1.22705 D37 -2.88534 0.00025 -0.00552 -0.02978 -0.03422 -2.91955 D38 -3.00152 -0.00070 -0.01844 -0.04994 -0.06848 -3.07000 D39 -0.85258 -0.00057 -0.01909 -0.04735 -0.06674 -0.91932 D40 1.26897 -0.00034 -0.00908 -0.04356 -0.05171 1.21726 D41 1.16084 -0.00166 -0.01135 -0.04360 -0.05496 1.10588 D42 -2.97341 -0.00152 -0.01199 -0.04101 -0.05322 -3.02663 D43 -0.85186 -0.00130 -0.00198 -0.03722 -0.03818 -0.89004 D44 2.96736 0.00010 0.02049 0.03826 0.05839 3.02575 D45 -1.26888 -0.00002 0.01363 0.03087 0.04449 -1.22439 D46 0.86794 0.00026 0.01391 0.02229 0.03681 0.90476 D47 0.94332 0.00099 0.02106 0.04642 0.06765 1.01097 D48 2.99026 0.00087 0.01420 0.03903 0.05375 3.04401 D49 -1.15610 0.00115 0.01448 0.03046 0.04607 -1.11002 D50 -1.16099 0.00027 0.01456 0.04179 0.05627 -1.10472 D51 0.88595 0.00015 0.00770 0.03441 0.04237 0.92833 D52 3.02278 0.00042 0.00798 0.02583 0.03470 3.05748 D53 -0.13651 0.00073 0.01860 0.05715 0.07589 -0.06062 D54 -2.29548 0.00106 0.02217 0.06606 0.08869 -2.20679 D55 1.98582 0.00085 0.00847 0.03520 0.04428 2.03011 D56 1.92946 0.00100 0.03764 0.07787 0.11494 2.04439 D57 -0.22952 0.00132 0.04121 0.08678 0.12774 -0.10178 D58 -2.23140 0.00111 0.02751 0.05592 0.08333 -2.14807 D59 -2.30293 0.00118 0.03469 0.09086 0.12465 -2.17828 D60 1.82129 0.00151 0.03826 0.09977 0.13744 1.95873 D61 -0.18059 0.00130 0.02456 0.06890 0.09304 -0.08756 D62 1.22342 -0.00023 -0.07668 0.06293 -0.01282 1.21061 D63 -1.91480 -0.00269 -0.00777 -0.14557 -0.15241 -2.06721 D64 -0.89436 0.00010 -0.08888 0.05641 -0.03306 -0.92742 D65 2.25060 -0.00236 -0.01997 -0.15209 -0.17265 2.07795 D66 -2.97051 0.00031 -0.08014 0.05859 -0.02174 -2.99225 D67 0.17445 -0.00215 -0.01123 -0.14992 -0.16132 0.01312 D68 -0.87748 -0.00251 -0.00347 -0.15559 -0.15953 -1.03701 D69 2.21617 -0.00119 -0.04133 0.02595 -0.01662 2.19955 D70 -2.95347 -0.00152 0.00965 -0.15302 -0.14294 -3.09641 D71 0.14018 -0.00019 -0.02821 0.02851 -0.00003 0.14015 D72 1.28596 -0.00231 0.00040 -0.17093 -0.17043 1.11553 D73 -1.90358 -0.00098 -0.03746 0.01060 -0.02752 -1.93110 D74 0.13957 -0.00128 -0.02902 -0.04256 -0.07219 0.06738 D75 2.31886 -0.00152 -0.04169 -0.07694 -0.11958 2.19928 D76 -1.90462 -0.00108 -0.04511 -0.06780 -0.11357 -2.01820 D77 -1.94779 -0.00122 -0.03165 -0.04645 -0.07801 -2.02579 D78 0.23151 -0.00147 -0.04432 -0.08083 -0.12540 0.10611 D79 2.29121 -0.00102 -0.04774 -0.07169 -0.11939 2.17182 D80 2.27868 -0.00130 -0.03355 -0.05820 -0.09176 2.18692 D81 -1.82521 -0.00154 -0.04623 -0.09258 -0.13915 -1.96436 D82 0.23450 -0.00109 -0.04964 -0.08344 -0.13315 0.10135 D83 -0.09114 0.00192 -0.00663 0.17288 0.16656 0.07542 D84 3.05317 -0.00007 0.05010 0.00468 0.05521 3.10838 D85 -0.03582 -0.00110 0.02236 -0.12414 -0.10203 -0.13785 D86 3.06714 0.00000 -0.00834 0.02176 0.01328 3.08042 Item Value Threshold Converged? Maximum Force 0.006762 0.000450 NO RMS Force 0.001257 0.000300 NO Maximum Displacement 0.436832 0.001800 NO RMS Displacement 0.072463 0.001200 NO Predicted change in Energy=-5.639953D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822700 -0.017180 0.164776 2 6 0 -1.417843 0.379902 -0.188340 3 6 0 -3.040175 2.364922 0.060782 4 6 0 -3.663223 1.021256 0.299784 5 1 0 -3.064935 -1.071773 0.298156 6 1 0 -4.720332 0.965325 0.571692 7 6 0 -1.516165 1.133155 -1.515359 8 1 0 -1.910407 0.443270 -2.305854 9 6 0 -2.446441 2.353004 -1.356010 10 1 0 -3.258514 2.349913 -2.129450 11 1 0 -3.777185 3.194768 0.188503 12 1 0 -0.721817 -0.485029 -0.293261 13 6 0 -1.858016 2.536958 1.020202 14 1 0 -1.320245 3.488243 0.756740 15 1 0 -2.231594 2.655428 2.065814 16 6 0 -0.929335 1.331401 0.909914 17 1 0 0.118651 1.648905 0.697477 18 1 0 -0.913685 0.772108 1.881390 19 6 0 -0.205068 1.721355 -1.954750 20 8 0 0.837368 1.240799 -2.352798 21 6 0 -1.534540 3.525161 -1.598795 22 8 0 -1.701960 4.727239 -1.565015 23 8 0 -0.282745 3.111204 -2.043484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501995 0.000000 3 C 2.394269 2.575719 0.000000 4 C 1.342779 2.385651 1.500250 0.000000 5 H 1.090245 2.248766 3.444972 2.176860 0.000000 6 H 2.175294 3.439012 2.245625 1.092951 2.639115 7 C 2.419330 1.529064 2.514771 2.813739 3.247958 8 H 2.673631 2.174971 3.251166 3.193083 3.226322 9 C 2.841150 2.512887 1.536217 2.448626 3.853297 10 H 3.325137 3.322187 2.201139 2.798268 4.199843 11 H 3.350853 3.692151 1.117202 2.179341 4.326973 12 H 2.200544 1.115153 3.690847 3.357450 2.486814 13 C 2.861118 2.511418 1.532182 2.464778 3.873105 14 H 3.859506 3.250306 2.168955 3.432839 4.903875 15 H 3.332595 3.304757 2.181365 2.799812 4.208456 16 C 2.441052 1.533021 2.498967 2.818261 3.272656 17 H 3.422157 2.180792 3.300945 3.854176 4.206753 18 H 2.685904 2.166052 3.220812 3.181747 3.245675 19 C 3.790368 2.527949 3.537566 4.187111 4.588680 20 O 4.617012 3.242222 4.703654 5.228740 5.253905 21 C 4.161457 3.449008 2.523348 3.795449 5.203108 22 O 5.172789 4.568949 3.164581 4.588937 6.241606 23 O 4.595060 3.491421 3.547998 4.613722 5.542667 6 7 8 9 10 6 H 0.000000 7 C 3.827614 0.000000 8 H 4.055673 1.120826 0.000000 9 C 3.288201 1.542348 2.199231 0.000000 10 H 3.369001 2.212100 2.341751 1.121464 0.000000 11 H 2.450872 3.502228 4.156611 2.205667 2.521053 12 H 4.340483 2.177851 2.514959 3.486861 4.224136 13 C 3.296065 2.918321 3.930512 2.454887 3.452056 14 H 4.237918 3.278301 4.358857 2.649679 3.658248 15 H 3.358969 3.956508 4.910019 3.441875 4.329914 16 C 3.823619 2.503122 3.477419 2.911992 3.962345 17 H 4.888646 2.799155 3.819768 3.360396 4.459616 18 H 4.030286 3.468608 4.316781 3.915269 4.906580 19 C 5.228967 1.502670 2.159851 2.404417 3.122360 20 O 6.286220 2.500402 2.861560 3.607491 4.249267 21 C 4.627423 2.393531 3.184220 1.504812 2.152878 22 O 5.275233 3.599226 4.352549 2.496983 2.897089 23 O 5.579975 2.390171 3.136239 2.393547 3.072809 11 12 13 14 15 11 H 0.000000 12 H 4.807107 0.000000 13 C 2.192634 3.485476 0.000000 14 H 2.538813 4.153012 1.124079 0.000000 15 H 2.490791 4.207984 1.116647 1.799392 0.000000 16 C 3.478911 2.188632 1.525772 2.197326 2.187471 17 H 4.222118 2.498324 2.190891 2.336043 2.899842 18 H 4.115189 2.519188 2.179014 2.967746 2.306033 19 C 4.418653 2.809930 3.499684 3.423112 4.598286 20 O 5.618746 3.106644 4.508022 4.401765 5.562719 21 C 2.886702 4.294946 2.817859 2.365552 3.830363 22 O 3.119271 5.453969 3.391907 2.659204 4.213767 23 O 4.147272 4.023550 3.492480 3.009954 4.570786 16 17 18 19 20 16 C 0.000000 17 H 1.115443 0.000000 18 H 1.121079 1.798927 0.000000 19 C 2.980424 2.672892 4.014869 0.000000 20 O 3.711434 3.160267 4.605888 1.214929 0.000000 21 C 3.387105 3.395032 4.480675 2.268901 3.378281 22 O 4.272463 4.231978 5.304917 3.380520 4.384525 23 O 3.508325 3.132460 4.612384 1.394843 2.201986 21 22 23 21 C 0.000000 22 O 1.214151 0.000000 23 O 1.391438 2.203333 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301880 -0.835504 -0.587941 2 6 0 -1.053857 -1.317540 0.094752 3 6 0 -1.190774 1.241833 -0.160579 4 6 0 -2.371706 0.499607 -0.713075 5 1 0 -3.048870 -1.559432 -0.914386 6 1 0 -3.195275 1.064404 -1.157235 7 6 0 0.111025 -0.823498 -0.763741 8 1 0 0.047317 -1.290466 -1.780664 9 6 0 0.062076 0.713986 -0.875916 10 1 0 0.079736 1.045128 -1.947230 11 1 0 -1.297710 2.346944 -0.284816 12 1 0 -1.002919 -2.426333 0.202221 13 6 0 -1.027139 0.875581 1.318159 14 1 0 -0.073721 1.335584 1.696238 15 1 0 -1.859810 1.320957 1.914146 16 6 0 -1.003595 -0.642415 1.470191 17 1 0 -0.094857 -0.977313 2.023591 18 1 0 -1.893355 -0.980037 2.062775 19 6 0 1.453366 -1.108234 -0.151316 20 8 0 2.085305 -2.127018 0.045621 21 6 0 1.330854 1.156861 -0.198772 22 8 0 1.802259 2.248361 0.047329 23 8 0 2.148591 0.073220 0.106398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3108362 0.9090347 0.6796943 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.6276864364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\3_exo_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999220 -0.033223 -0.007908 0.019806 Ang= -4.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.157145997205 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9967 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 -0.000328565 -0.001564959 0.001693314 2 6 0.000488975 -0.001389229 0.001900360 3 6 -0.000735474 0.001410005 -0.000559252 4 6 -0.002067156 -0.000062323 0.000744024 5 1 -0.001119270 -0.001724528 0.000459771 6 1 -0.000532604 -0.000670630 -0.000110101 7 6 -0.001615032 -0.004265993 0.000352755 8 1 0.002057967 -0.000933496 -0.001595881 9 6 -0.006234978 -0.000364394 0.003345073 10 1 -0.000073115 0.000501651 0.001113064 11 1 0.000036220 0.001186342 -0.001554310 12 1 0.000234614 -0.002878638 0.000457155 13 6 0.001588840 -0.000095787 0.002862283 14 1 0.001159880 -0.001631863 0.002303982 15 1 -0.000663034 -0.001193890 0.001307242 16 6 -0.000662005 0.000273465 0.003950319 17 1 0.001939437 0.001905015 -0.001614794 18 1 0.000118293 0.000207771 0.000017683 19 6 -0.004308814 0.000686216 -0.011115665 20 8 0.012347640 -0.007532827 0.000204247 21 6 -0.005219729 -0.000466777 -0.011387329 22 8 -0.002859320 0.016652674 0.002579716 23 8 0.006447231 0.001952195 0.004646345 ------------------------------------------------------------------- Cartesian Forces: Max 0.016652674 RMS 0.003872220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016953136 RMS 0.002824484 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.86D-03 DEPred=-5.64D-03 R= 5.07D-01 TightC=F SS= 1.41D+00 RLast= 8.38D-01 DXNew= 3.1218D+00 2.5141D+00 Trust test= 5.07D-01 RLast= 8.38D-01 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00386 0.00435 0.00545 0.00708 0.00970 Eigenvalues --- 0.01330 0.01774 0.02024 0.02188 0.03019 Eigenvalues --- 0.03219 0.03649 0.04260 0.04504 0.04853 Eigenvalues --- 0.04950 0.04980 0.05153 0.05253 0.05604 Eigenvalues --- 0.05931 0.06799 0.07622 0.07842 0.07926 Eigenvalues --- 0.07951 0.08625 0.09279 0.09753 0.10592 Eigenvalues --- 0.13834 0.15853 0.15992 0.16368 0.19127 Eigenvalues --- 0.21290 0.23308 0.24690 0.24789 0.25522 Eigenvalues --- 0.26086 0.26556 0.28054 0.28587 0.29189 Eigenvalues --- 0.29652 0.29898 0.34799 0.36558 0.36944 Eigenvalues --- 0.37160 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.44568 0.48595 Eigenvalues --- 0.70005 0.85494 1.08943 RFO step: Lambda=-4.20212241D-03 EMin= 3.85851531D-03 Quartic linear search produced a step of -0.21254. Iteration 1 RMS(Cart)= 0.03577542 RMS(Int)= 0.00161339 Iteration 2 RMS(Cart)= 0.00146008 RMS(Int)= 0.00070464 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00070464 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83836 0.00264 0.00705 -0.01590 -0.00884 2.82952 R2 2.53748 0.00136 -0.00001 0.00786 0.00771 2.54519 R3 2.06026 0.00197 -0.00013 0.00702 0.00688 2.06715 R4 2.88951 0.00791 0.00134 0.01291 0.01440 2.90391 R5 2.10733 0.00234 0.00074 0.00664 0.00737 2.11471 R6 2.89699 0.00346 0.00110 0.00155 0.00268 2.89967 R7 2.83506 0.00305 0.00322 -0.00706 -0.00397 2.83110 R8 2.90303 0.00461 0.00029 -0.00776 -0.00753 2.89549 R9 2.11121 0.00068 0.00055 0.00076 0.00131 2.11252 R10 2.89540 0.00569 0.00112 0.00420 0.00529 2.90069 R11 2.06538 0.00052 0.00038 0.00153 0.00191 2.06729 R12 2.11805 0.00098 0.00146 0.00105 0.00251 2.12056 R13 2.91461 0.00977 0.00135 0.02092 0.02233 2.93694 R14 2.83964 0.00765 0.00135 0.01276 0.01428 2.85392 R15 2.11926 -0.00072 0.00070 -0.00341 -0.00271 2.11655 R16 2.84368 0.00941 0.00494 0.00241 0.00713 2.85081 R17 2.12420 -0.00137 0.00114 -0.00119 -0.00005 2.12415 R18 2.11016 0.00132 -0.00039 0.00649 0.00610 2.11626 R19 2.88329 0.00019 -0.00069 0.00241 0.00172 2.88501 R20 2.10788 0.00267 -0.00024 0.00956 0.00931 2.11720 R21 2.11853 -0.00009 0.00146 -0.00130 0.00016 2.11869 R22 2.29588 0.01351 0.00236 0.00776 0.01012 2.30600 R23 2.63587 0.00814 0.00261 0.00904 0.01184 2.64771 R24 2.29441 0.01695 0.00327 0.00421 0.00747 2.30189 R25 2.62944 0.00945 0.00438 0.00869 0.01303 2.64247 A1 1.98741 -0.00024 -0.00364 0.00840 0.00488 1.99229 A2 2.08553 0.00088 0.00267 -0.00534 -0.00257 2.08296 A3 2.21016 -0.00064 0.00070 -0.00347 -0.00266 2.20750 A4 1.84847 0.00026 -0.00505 0.00885 0.00382 1.85229 A5 1.98325 -0.00034 -0.00043 -0.00753 -0.00795 1.97530 A6 1.86890 -0.00168 -0.00664 0.01057 0.00381 1.87271 A7 1.91832 -0.00053 0.00217 0.00376 0.00594 1.92426 A8 1.91396 0.00220 0.01342 -0.02877 -0.01529 1.89867 A9 1.92828 0.00019 -0.00326 0.01169 0.00875 1.93703 A10 1.87600 0.00057 0.00205 -0.00939 -0.00725 1.86875 A11 1.95313 0.00047 -0.00229 0.01117 0.00884 1.96196 A12 1.89782 -0.00288 0.00038 -0.01554 -0.01511 1.88271 A13 1.94568 -0.00229 -0.00357 -0.00641 -0.01006 1.93561 A14 1.85477 0.00325 -0.00115 0.02269 0.02154 1.87631 A15 1.93264 0.00097 0.00464 -0.00246 0.00223 1.93487 A16 2.00056 0.00103 0.00148 0.00018 0.00162 2.00218 A17 2.20293 -0.00117 -0.00213 0.00186 -0.00016 2.20277 A18 2.07961 0.00014 0.00002 -0.00157 -0.00144 2.07818 A19 1.90868 -0.00059 -0.00701 0.01111 0.00400 1.91267 A20 1.91637 -0.00139 -0.00281 0.00401 0.00132 1.91770 A21 1.97197 0.00178 0.01016 -0.02057 -0.01089 1.96107 A22 1.92573 0.00158 0.00348 0.00493 0.00842 1.93414 A23 1.91942 -0.00185 -0.00304 -0.00230 -0.00537 1.91405 A24 1.82026 0.00055 -0.00034 0.00267 0.00271 1.82297 A25 1.91191 -0.00164 0.00068 -0.00311 -0.00253 1.90938 A26 1.93501 -0.00010 0.00298 -0.01678 -0.01380 1.92121 A27 1.95731 0.00185 0.00549 -0.00331 0.00207 1.95938 A28 1.94263 0.00076 -0.00226 0.01276 0.01062 1.95324 A29 1.80687 0.00140 -0.00008 0.00854 0.00872 1.81559 A30 1.90677 -0.00216 -0.00719 0.00399 -0.00336 1.90341 A31 1.89376 0.00128 0.00222 0.00364 0.00602 1.89978 A32 1.91785 0.00022 0.00467 -0.01367 -0.00901 1.90884 A33 1.91308 0.00019 -0.00297 0.01043 0.00737 1.92044 A34 1.86475 0.00007 -0.00085 0.00529 0.00447 1.86922 A35 1.93964 -0.00148 -0.00340 -0.00201 -0.00542 1.93422 A36 1.93386 -0.00025 0.00046 -0.00399 -0.00351 1.93035 A37 1.92649 0.00073 0.00153 -0.00246 -0.00092 1.92556 A38 1.91731 0.00063 0.00646 -0.01586 -0.00947 1.90784 A39 1.89189 -0.00085 -0.00574 0.01037 0.00470 1.89658 A40 1.93983 -0.00090 0.00094 -0.00854 -0.00744 1.93239 A41 1.91776 -0.00014 -0.00435 0.01184 0.00743 1.92519 A42 1.86913 0.00052 0.00073 0.00539 0.00609 1.87521 A43 2.33174 -0.00157 -0.00089 0.00931 0.00546 2.33720 A44 1.93912 -0.00157 -0.00049 -0.01115 -0.01280 1.92632 A45 2.00542 0.00347 0.00285 0.01426 0.01416 2.01957 A46 2.32286 0.00051 0.00106 0.00481 0.00131 2.32416 A47 1.94443 -0.00319 -0.00155 -0.00540 -0.01061 1.93382 A48 2.01251 0.00292 0.00102 0.01241 0.00887 2.02138 A49 1.90308 0.00316 0.00049 0.01993 0.02192 1.92501 D1 -1.04039 -0.00075 -0.00716 0.02009 0.01294 -1.02746 D2 3.13533 -0.00007 -0.00621 0.01388 0.00771 -3.14015 D3 1.00120 0.00111 0.00265 -0.00361 -0.00096 1.00024 D4 2.11509 -0.00080 -0.02131 0.05014 0.02889 2.14397 D5 0.00763 -0.00011 -0.02037 0.04392 0.02365 0.03128 D6 -2.12650 0.00106 -0.01150 0.02643 0.01499 -2.11152 D7 0.00899 -0.00013 0.00236 -0.00785 -0.00543 0.00356 D8 -3.11876 0.00004 0.01747 -0.04821 -0.03065 3.13377 D9 3.13552 -0.00007 0.01765 -0.04045 -0.02271 3.11281 D10 0.00777 0.00010 0.03276 -0.08080 -0.04794 -0.04016 D11 -1.09353 -0.00050 0.01698 -0.05876 -0.04170 -1.13523 D12 1.02176 0.00020 0.01525 -0.04312 -0.02786 0.99390 D13 3.04564 0.00107 0.01921 -0.04969 -0.03023 3.01541 D14 1.05553 -0.00106 0.01459 -0.06023 -0.04552 1.01001 D15 -3.11236 -0.00035 0.01286 -0.04459 -0.03168 3.13915 D16 -1.08848 0.00052 0.01682 -0.05117 -0.03404 -1.12253 D17 -3.10458 0.00025 0.02117 -0.06187 -0.04076 3.13785 D18 -0.98928 0.00095 0.01944 -0.04622 -0.02692 -1.01620 D19 1.03459 0.00183 0.02340 -0.05280 -0.02928 1.00531 D20 -1.00590 -0.00044 -0.01487 0.04414 0.02924 -0.97666 D21 3.13218 -0.00022 -0.02171 0.06727 0.04547 -3.10553 D22 1.09526 -0.00070 -0.02277 0.06367 0.04077 1.13603 D23 0.99209 0.00007 -0.01794 0.04577 0.02808 1.02017 D24 -1.15302 0.00030 -0.02478 0.06889 0.04431 -1.10870 D25 3.09325 -0.00019 -0.02584 0.06529 0.03961 3.13286 D26 3.10918 0.00097 -0.00827 0.03917 0.03105 3.14022 D27 0.96407 0.00119 -0.01512 0.06229 0.04728 1.01135 D28 -1.07285 0.00071 -0.01617 0.05869 0.04258 -1.03027 D29 1.00358 0.00200 -0.00329 0.01805 0.01483 1.01841 D30 -2.15080 0.00183 -0.01737 0.05535 0.03812 -2.11268 D31 -3.13782 -0.00019 -0.00780 0.01072 0.00288 -3.13494 D32 -0.00901 -0.00035 -0.02188 0.04802 0.02617 0.01716 D33 -0.99741 -0.00065 -0.00320 0.00418 0.00096 -0.99646 D34 2.13139 -0.00081 -0.01728 0.04149 0.02425 2.15564 D35 -0.92363 -0.00016 0.01084 -0.03469 -0.02387 -0.94750 D36 1.22705 -0.00040 0.01047 -0.03200 -0.02144 1.20561 D37 -2.91955 -0.00194 0.00727 -0.04135 -0.03418 -2.95374 D38 -3.07000 0.00031 0.01455 -0.03825 -0.02375 -3.09375 D39 -0.91932 0.00008 0.01419 -0.03556 -0.02132 -0.94064 D40 1.21726 -0.00146 0.01099 -0.04490 -0.03406 1.18320 D41 1.10588 -0.00161 0.01168 -0.04590 -0.03424 1.07163 D42 -3.02663 -0.00184 0.01131 -0.04321 -0.03181 -3.05844 D43 -0.89004 -0.00338 0.00812 -0.05256 -0.04456 -0.93460 D44 3.02575 0.00023 -0.01241 0.03960 0.02720 3.05295 D45 -1.22439 0.00116 -0.00946 0.04044 0.03096 -1.19343 D46 0.90476 0.00112 -0.00782 0.03341 0.02552 0.93028 D47 1.01097 -0.00071 -0.01438 0.04637 0.03210 1.04307 D48 3.04401 0.00023 -0.01142 0.04721 0.03586 3.07987 D49 -1.11002 0.00019 -0.00979 0.04018 0.03042 -1.07961 D50 -1.10472 -0.00049 -0.01196 0.04148 0.02952 -1.07520 D51 0.92833 0.00044 -0.00901 0.04232 0.03328 0.96160 D52 3.05748 0.00040 -0.00737 0.03529 0.02784 3.08531 D53 -0.06062 0.00025 -0.01613 0.04819 0.03205 -0.02857 D54 -2.20679 0.00100 -0.01885 0.06301 0.04418 -2.16261 D55 2.03011 0.00238 -0.00941 0.04751 0.03802 2.06813 D56 2.04439 -0.00037 -0.02443 0.06771 0.04334 2.08774 D57 -0.10178 0.00038 -0.02715 0.08253 0.05547 -0.04631 D58 -2.14807 0.00176 -0.01771 0.06703 0.04931 -2.09875 D59 -2.17828 -0.00146 -0.02649 0.06889 0.04268 -2.13560 D60 1.95873 -0.00071 -0.02921 0.08371 0.05481 2.01354 D61 -0.08756 0.00067 -0.01977 0.06822 0.04865 -0.03890 D62 1.21061 -0.00248 0.00272 -0.14207 -0.13949 1.07111 D63 -2.06721 0.00100 0.03239 -0.01943 0.01277 -2.05444 D64 -0.92742 -0.00162 0.00703 -0.14031 -0.13323 -1.06065 D65 2.07795 0.00187 0.03670 -0.01767 0.01903 2.09698 D66 -2.99225 -0.00287 0.00462 -0.14643 -0.14194 -3.13419 D67 0.01312 0.00061 0.03429 -0.02379 0.01031 0.02344 D68 -1.03701 0.00101 0.03391 0.06846 0.10231 -0.93470 D69 2.19955 -0.00241 0.00353 -0.09721 -0.09316 2.10638 D70 -3.09641 0.00123 0.03038 0.06873 0.09912 -2.99729 D71 0.14015 -0.00219 0.00001 -0.09694 -0.09635 0.04380 D72 1.11553 0.00061 0.03622 0.04759 0.08374 1.19927 D73 -1.93110 -0.00281 0.00585 -0.11808 -0.11173 -2.04283 D74 0.06738 -0.00104 0.01534 -0.05402 -0.03859 0.02878 D75 2.19928 -0.00036 0.02542 -0.08168 -0.05618 2.14310 D76 -2.01820 -0.00036 0.02414 -0.07278 -0.04857 -2.06676 D77 -2.02579 -0.00183 0.01658 -0.06408 -0.04744 -2.07324 D78 0.10611 -0.00114 0.02665 -0.09174 -0.06503 0.04108 D79 2.17182 -0.00115 0.02538 -0.08284 -0.05742 2.11440 D80 2.18692 -0.00080 0.01950 -0.06681 -0.04729 2.13963 D81 -1.96436 -0.00011 0.02958 -0.09447 -0.06488 -2.02924 D82 0.10135 -0.00012 0.02830 -0.08557 -0.05726 0.04409 D83 0.07542 -0.00177 -0.03540 -0.03607 -0.07177 0.00365 D84 3.10838 0.00066 -0.01173 0.06176 0.04969 -3.12512 D85 -0.13785 0.00250 0.02169 0.08487 0.10687 -0.03098 D86 3.08042 -0.00018 -0.00282 -0.04864 -0.05120 3.02922 Item Value Threshold Converged? Maximum Force 0.016953 0.000450 NO RMS Force 0.002824 0.000300 NO Maximum Displacement 0.266637 0.001800 NO RMS Displacement 0.035843 0.001200 NO Predicted change in Energy=-3.031140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.829796 -0.008410 0.170793 2 6 0 -1.426848 0.365015 -0.195604 3 6 0 -3.031761 2.377231 0.053324 4 6 0 -3.663028 1.041572 0.302267 5 1 0 -3.079592 -1.061097 0.332160 6 1 0 -4.725971 0.995163 0.556730 7 6 0 -1.521571 1.125875 -1.527339 8 1 0 -1.893019 0.434960 -2.329766 9 6 0 -2.467007 2.349415 -1.370757 10 1 0 -3.303183 2.329560 -2.115663 11 1 0 -3.754778 3.220486 0.179254 12 1 0 -0.749246 -0.519189 -0.302002 13 6 0 -1.846394 2.525026 1.017287 14 1 0 -1.303699 3.480781 0.781688 15 1 0 -2.229285 2.613700 2.065932 16 6 0 -0.912729 1.324271 0.886066 17 1 0 0.124981 1.655820 0.624404 18 1 0 -0.853123 0.769657 1.858620 19 6 0 -0.198239 1.723015 -1.943281 20 8 0 0.895390 1.252885 -2.211700 21 6 0 -1.580198 3.535725 -1.657216 22 8 0 -1.740639 4.739177 -1.558493 23 8 0 -0.291172 3.119694 -2.004590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497316 0.000000 3 C 2.397055 2.585870 0.000000 4 C 1.346857 2.388745 1.498151 0.000000 5 H 1.093886 2.245861 3.449947 2.182317 0.000000 6 H 2.179813 3.441991 2.243630 1.093962 2.643709 7 C 2.425223 1.536684 2.518941 2.817872 3.266192 8 H 2.706828 2.185601 3.278455 3.229319 3.275971 9 C 2.840305 2.529972 1.532229 2.437197 3.860930 10 H 3.304252 3.326664 2.186423 2.763112 4.187886 11 H 3.358784 3.703173 1.117895 2.184312 4.337189 12 H 2.193882 1.119054 3.704778 3.360244 2.475144 13 C 2.846389 2.512523 1.534981 2.451949 3.853629 14 H 3.857022 3.267761 2.175900 3.427247 4.897400 15 H 3.290535 3.288621 2.179559 2.763643 4.151278 16 C 2.441884 1.534438 2.508482 2.825754 3.269875 17 H 3.421422 2.178707 3.288098 3.850985 4.211452 18 H 2.713187 2.170883 3.254206 3.223622 3.261733 19 C 3.793710 2.531406 3.527503 4.184688 4.607722 20 O 4.598277 3.200898 4.670868 5.209977 5.256065 21 C 4.178996 3.494743 2.524894 3.794542 5.228439 22 O 5.168779 4.592300 3.137473 4.564022 6.245842 23 O 4.578421 3.485749 3.506721 4.583622 5.542084 6 7 8 9 10 6 H 0.000000 7 C 3.824737 0.000000 8 H 4.083050 1.122152 0.000000 9 C 3.263759 1.554162 2.216822 0.000000 10 H 3.308568 2.229154 2.371479 1.120031 0.000000 11 H 2.457187 3.505292 4.185748 2.195371 2.502865 12 H 4.341086 2.191842 2.516037 3.510246 4.234068 13 C 3.293108 2.922030 3.946304 2.473613 3.460610 14 H 4.235665 3.305247 4.393799 2.695607 3.703767 15 H 3.336284 3.952984 4.917534 3.455024 4.326630 16 C 3.841561 2.496913 3.477559 2.925740 3.966769 17 H 4.896201 2.760792 3.780204 3.343672 4.440068 18 H 4.092032 3.469644 4.328508 3.940702 4.922501 19 C 5.223044 1.510229 2.163502 2.422287 3.168327 20 O 6.271389 2.515190 2.908293 3.635282 4.335489 21 C 4.609978 2.414060 3.188248 1.508582 2.152600 22 O 5.234885 3.620071 4.375428 2.504760 2.925447 23 O 5.544496 2.391017 3.143160 2.393603 3.115905 11 12 13 14 15 11 H 0.000000 12 H 4.821825 0.000000 13 C 2.197247 3.494496 0.000000 14 H 2.537414 4.181096 1.124052 0.000000 15 H 2.500974 4.196739 1.119877 1.804944 0.000000 16 C 3.488905 2.199222 1.526683 2.194149 2.188157 17 H 4.207002 2.520548 2.190021 2.323004 2.922003 18 H 4.152882 2.517976 2.185348 2.951778 2.310258 19 C 4.404151 2.832822 3.482040 3.425966 4.581731 20 O 5.586786 3.080912 4.422904 4.331268 5.469328 21 C 2.863703 4.355389 2.871470 2.455142 3.890151 22 O 3.063159 5.496548 3.398278 2.692754 4.229998 23 O 4.095840 4.043526 3.450230 2.986460 4.536680 16 17 18 19 20 16 C 0.000000 17 H 1.120372 0.000000 18 H 1.121165 1.807003 0.000000 19 C 2.945284 2.588820 3.973942 0.000000 20 O 3.587554 2.966374 4.456267 1.220284 0.000000 21 C 3.435743 3.412839 4.532204 2.297295 3.412821 22 O 4.280524 4.213391 5.312385 3.409442 4.419226 23 O 3.459157 3.037716 4.556627 1.401109 2.221665 21 22 23 21 C 0.000000 22 O 1.218107 0.000000 23 O 1.398335 2.218712 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.321949 -0.766679 -0.591445 2 6 0 -1.078168 -1.314868 0.036610 3 6 0 -1.151276 1.266384 -0.099458 4 6 0 -2.358619 0.577991 -0.658826 5 1 0 -3.106272 -1.455842 -0.917754 6 1 0 -3.165927 1.182005 -1.083296 7 6 0 0.092460 -0.803132 -0.817295 8 1 0 0.027987 -1.244277 -1.847081 9 6 0 0.062573 0.749531 -0.878664 10 1 0 0.031123 1.125636 -1.933189 11 1 0 -1.225112 2.379690 -0.168662 12 1 0 -1.064125 -2.432875 0.082936 13 6 0 -0.987800 0.819100 1.359781 14 1 0 -0.034316 1.252529 1.767825 15 1 0 -1.827564 1.235923 1.972300 16 6 0 -0.969182 -0.705331 1.440563 17 1 0 -0.026901 -1.064902 1.928465 18 1 0 -1.829166 -1.072707 2.059007 19 6 0 1.434697 -1.130363 -0.207286 20 8 0 2.005686 -2.171764 0.072981 21 6 0 1.367347 1.165618 -0.246004 22 8 0 1.824071 2.243695 0.090056 23 8 0 2.130214 0.046233 0.100912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2940625 0.9188782 0.6822150 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.3862952647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\3_exo_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 -0.014041 -0.003728 0.008258 Ang= -1.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158743459560 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9967 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 -0.005982241 0.000219375 0.003778208 2 6 0.002256262 0.002216418 -0.001850484 3 6 0.001799961 0.001477839 0.002229871 4 6 -0.001987551 -0.006028458 -0.001024168 5 1 -0.001134158 0.000666160 -0.000554987 6 1 0.000502997 -0.000933144 0.000884648 7 6 -0.000831038 -0.000336885 -0.003076775 8 1 0.001065232 0.000642585 0.000352089 9 6 0.000374435 -0.002558020 -0.004652791 10 1 0.000113901 -0.001408692 -0.000230998 11 1 0.000123036 0.000624309 -0.000524629 12 1 -0.000553823 0.000324457 0.000278028 13 6 0.001118854 0.000683902 0.002563486 14 1 0.000221106 -0.001876630 0.001108443 15 1 0.000174781 -0.000924277 -0.000556389 16 6 0.000850868 0.000475404 0.002027930 17 1 -0.000269465 0.000704506 -0.000154645 18 1 -0.000074024 0.000868477 -0.000605121 19 6 -0.001888597 0.004441030 0.001690453 20 8 -0.002610095 0.000658458 -0.000325924 21 6 0.005400363 -0.005030364 0.007053197 22 8 -0.001363375 0.004729642 -0.004572930 23 8 0.002692570 0.000363906 -0.003836514 ------------------------------------------------------------------- Cartesian Forces: Max 0.007053197 RMS 0.002373578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005494490 RMS 0.001377318 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= -1.60D-03 DEPred=-3.03D-03 R= 5.27D-01 TightC=F SS= 1.41D+00 RLast= 4.89D-01 DXNew= 4.2283D+00 1.4659D+00 Trust test= 5.27D-01 RLast= 4.89D-01 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00406 0.00485 0.00618 0.00698 0.00970 Eigenvalues --- 0.01335 0.01840 0.02034 0.02699 0.03144 Eigenvalues --- 0.03491 0.03700 0.04267 0.04498 0.04817 Eigenvalues --- 0.04965 0.05032 0.05147 0.05234 0.05579 Eigenvalues --- 0.05883 0.06798 0.07646 0.07850 0.07918 Eigenvalues --- 0.07977 0.08626 0.09233 0.09809 0.10617 Eigenvalues --- 0.13811 0.15829 0.15992 0.16388 0.19119 Eigenvalues --- 0.21663 0.23339 0.24569 0.24836 0.25554 Eigenvalues --- 0.26021 0.26992 0.28226 0.28627 0.28881 Eigenvalues --- 0.29440 0.29877 0.34149 0.36429 0.37012 Eigenvalues --- 0.37063 0.37221 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37293 0.43967 0.49229 Eigenvalues --- 0.67791 0.83626 1.00579 RFO step: Lambda=-1.12458843D-03 EMin= 4.05548682D-03 Quartic linear search produced a step of -0.25699. Iteration 1 RMS(Cart)= 0.01377679 RMS(Int)= 0.00031964 Iteration 2 RMS(Cart)= 0.00027639 RMS(Int)= 0.00017839 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82952 0.00549 0.00227 0.01895 0.02120 2.85072 R2 2.54519 -0.00462 -0.00198 -0.00236 -0.00431 2.54088 R3 2.06715 -0.00046 -0.00177 0.00232 0.00055 2.06770 R4 2.90391 0.00247 -0.00370 0.01138 0.00761 2.91153 R5 2.11471 -0.00062 -0.00189 0.00251 0.00062 2.11532 R6 2.89967 0.00163 -0.00069 0.00674 0.00603 2.90570 R7 2.83110 0.00473 0.00102 0.01119 0.01226 2.84336 R8 2.89549 0.00511 0.00194 0.00431 0.00630 2.90180 R9 2.11252 0.00033 -0.00034 0.00130 0.00097 2.11348 R10 2.90069 0.00215 -0.00136 0.00462 0.00326 2.90395 R11 2.06729 -0.00024 -0.00049 0.00050 0.00001 2.06730 R12 2.12056 -0.00100 -0.00064 -0.00035 -0.00100 2.11956 R13 2.93694 -0.00351 -0.00574 -0.00071 -0.00648 2.93046 R14 2.85392 0.00012 -0.00367 0.00738 0.00336 2.85728 R15 2.11655 0.00009 0.00070 -0.00100 -0.00030 2.11625 R16 2.85081 0.00382 -0.00183 0.00902 0.00752 2.85833 R17 2.12415 -0.00172 0.00001 0.00234 0.00235 2.12650 R18 2.11626 -0.00065 -0.00157 0.00126 -0.00031 2.11595 R19 2.88501 -0.00220 -0.00044 -0.00280 -0.00328 2.88174 R20 2.11720 0.00000 -0.00239 0.00423 0.00184 2.11904 R21 2.11869 -0.00096 -0.00004 -0.00149 -0.00153 2.11716 R22 2.30600 -0.00252 -0.00260 0.00223 -0.00037 2.30564 R23 2.64771 -0.00243 -0.00304 -0.00122 -0.00444 2.64327 R24 2.30189 0.00448 -0.00192 0.00634 0.00442 2.30631 R25 2.64247 -0.00079 -0.00335 0.00359 0.00046 2.64293 A1 1.99229 -0.00028 -0.00125 -0.00098 -0.00236 1.98993 A2 2.08296 0.00131 0.00066 0.00719 0.00774 2.09070 A3 2.20750 -0.00101 0.00068 -0.00552 -0.00495 2.20255 A4 1.85229 0.00031 -0.00098 0.01135 0.01032 1.86262 A5 1.97530 -0.00014 0.00204 -0.01006 -0.00800 1.96729 A6 1.87271 -0.00052 -0.00098 0.00194 0.00098 1.87370 A7 1.92426 -0.00063 -0.00153 0.00282 0.00132 1.92557 A8 1.89867 0.00153 0.00393 -0.00562 -0.00173 1.89695 A9 1.93703 -0.00044 -0.00225 -0.00003 -0.00231 1.93471 A10 1.86875 -0.00022 0.00186 0.00394 0.00583 1.87457 A11 1.96196 -0.00022 -0.00227 0.00480 0.00256 1.96452 A12 1.88271 -0.00021 0.00388 0.00124 0.00505 1.88776 A13 1.93561 -0.00032 0.00259 -0.01207 -0.00953 1.92609 A14 1.87631 0.00114 -0.00554 0.00266 -0.00282 1.87349 A15 1.93487 -0.00011 -0.00057 -0.00020 -0.00083 1.93403 A16 2.00218 -0.00048 -0.00042 -0.00578 -0.00624 1.99594 A17 2.20277 -0.00080 0.00004 -0.00253 -0.00262 2.20015 A18 2.07818 0.00128 0.00037 0.00854 0.00877 2.08695 A19 1.91267 -0.00053 -0.00103 0.00548 0.00447 1.91714 A20 1.91770 -0.00022 -0.00034 -0.00835 -0.00858 1.90912 A21 1.96107 0.00198 0.00280 0.00734 0.01015 1.97122 A22 1.93414 0.00067 -0.00216 0.00994 0.00775 1.94190 A23 1.91405 -0.00066 0.00138 -0.01263 -0.01120 1.90285 A24 1.82297 -0.00123 -0.00070 -0.00194 -0.00273 1.82024 A25 1.90938 -0.00029 0.00065 0.00385 0.00441 1.91379 A26 1.92121 -0.00009 0.00355 -0.00236 0.00124 1.92245 A27 1.95938 0.00179 -0.00053 -0.00588 -0.00650 1.95288 A28 1.95324 -0.00030 -0.00273 -0.00421 -0.00698 1.94626 A29 1.81559 -0.00077 -0.00224 -0.00076 -0.00272 1.81287 A30 1.90341 -0.00036 0.00086 0.00931 0.01013 1.91354 A31 1.89978 0.00106 -0.00155 0.00293 0.00139 1.90116 A32 1.90884 0.00011 0.00232 -0.00085 0.00143 1.91027 A33 1.92044 -0.00042 -0.00189 0.00022 -0.00167 1.91877 A34 1.86922 0.00008 -0.00115 0.00846 0.00730 1.87652 A35 1.93422 -0.00115 0.00139 -0.00598 -0.00456 1.92965 A36 1.93035 0.00036 0.00090 -0.00447 -0.00357 1.92678 A37 1.92556 -0.00011 0.00024 -0.00292 -0.00268 1.92289 A38 1.90784 0.00048 0.00243 0.00003 0.00244 1.91028 A39 1.89658 0.00013 -0.00121 0.00484 0.00366 1.90024 A40 1.93239 -0.00051 0.00191 -0.00730 -0.00535 1.92704 A41 1.92519 -0.00009 -0.00191 -0.00013 -0.00206 1.92313 A42 1.87521 0.00012 -0.00156 0.00592 0.00433 1.87954 A43 2.33720 -0.00228 -0.00140 -0.00595 -0.00651 2.33069 A44 1.92632 0.00397 0.00329 0.00415 0.00780 1.93412 A45 2.01957 -0.00168 -0.00364 0.00106 -0.00175 2.01782 A46 2.32416 0.00038 -0.00034 -0.00061 -0.00207 2.32209 A47 1.93382 0.00158 0.00273 0.00124 0.00386 1.93768 A48 2.02138 -0.00170 -0.00228 0.00519 0.00177 2.02315 A49 1.92501 -0.00358 -0.00563 -0.00337 -0.00868 1.91633 D1 -1.02746 -0.00057 -0.00333 0.01645 0.01318 -1.01427 D2 -3.14015 0.00009 -0.00198 0.01129 0.00941 -3.13074 D3 1.00024 0.00110 0.00025 0.01646 0.01676 1.01700 D4 2.14397 -0.00103 -0.00742 -0.00666 -0.01414 2.12983 D5 0.03128 -0.00037 -0.00608 -0.01182 -0.01792 0.01337 D6 -2.11152 0.00064 -0.00385 -0.00666 -0.01056 -2.12208 D7 0.00356 -0.00044 0.00140 -0.02522 -0.02371 -0.02015 D8 3.13377 -0.00010 0.00788 -0.00205 0.00584 3.13962 D9 3.11281 0.00010 0.00584 0.00010 0.00594 3.11874 D10 -0.04016 0.00045 0.01232 0.02328 0.03549 -0.00468 D11 -1.13523 0.00015 0.01072 -0.01089 -0.00015 -1.13539 D12 0.99390 0.00049 0.00716 -0.00037 0.00682 1.00073 D13 3.01541 0.00003 0.00777 -0.00364 0.00406 3.01947 D14 1.01001 -0.00019 0.01170 -0.01435 -0.00262 1.00739 D15 3.13915 0.00015 0.00814 -0.00383 0.00436 -3.13968 D16 -1.12253 -0.00031 0.00875 -0.00710 0.00159 -1.12094 D17 3.13785 -0.00014 0.01047 -0.01625 -0.00577 3.13208 D18 -1.01620 0.00020 0.00692 -0.00573 0.00121 -1.01500 D19 1.00531 -0.00026 0.00753 -0.00900 -0.00156 1.00374 D20 -0.97666 -0.00067 -0.00751 0.01619 0.00873 -0.96793 D21 -3.10553 -0.00027 -0.01169 0.02715 0.01552 -3.09002 D22 1.13603 -0.00076 -0.01048 0.01731 0.00686 1.14289 D23 1.02017 0.00019 -0.00722 0.02765 0.02044 1.04061 D24 -1.10870 0.00059 -0.01139 0.03860 0.02722 -1.08148 D25 3.13286 0.00010 -0.01018 0.02876 0.01857 -3.13176 D26 3.14022 0.00013 -0.00798 0.02744 0.01948 -3.12348 D27 1.01135 0.00053 -0.01215 0.03840 0.02627 1.03762 D28 -1.03027 0.00004 -0.01094 0.02855 0.01761 -1.01266 D29 1.01841 0.00048 -0.00381 0.01556 0.01182 1.03024 D30 -2.11268 0.00017 -0.00980 -0.00577 -0.01557 -2.12825 D31 -3.13494 -0.00021 -0.00074 0.00616 0.00548 -3.12946 D32 0.01716 -0.00051 -0.00672 -0.01516 -0.02191 -0.00475 D33 -0.99646 -0.00063 -0.00025 0.00987 0.00963 -0.98683 D34 2.15564 -0.00093 -0.00623 -0.01146 -0.01776 2.13788 D35 -0.94750 -0.00067 0.00613 -0.00151 0.00473 -0.94277 D36 1.20561 -0.00130 0.00551 -0.00577 -0.00025 1.20536 D37 -2.95374 -0.00060 0.00878 0.00045 0.00912 -2.94461 D38 -3.09375 -0.00007 0.00610 -0.00260 0.00364 -3.09012 D39 -0.94064 -0.00069 0.00548 -0.00687 -0.00134 -0.94199 D40 1.18320 0.00001 0.00875 -0.00064 0.00803 1.19122 D41 1.07163 -0.00046 0.00880 0.00321 0.01209 1.08372 D42 -3.05844 -0.00109 0.00818 -0.00106 0.00711 -3.05133 D43 -0.93460 -0.00039 0.01145 0.00517 0.01648 -0.91812 D44 3.05295 0.00011 -0.00699 0.01936 0.01240 3.06535 D45 -1.19343 0.00087 -0.00796 0.03068 0.02276 -1.17067 D46 0.93028 0.00111 -0.00656 0.02473 0.01819 0.94847 D47 1.04307 -0.00010 -0.00825 0.01281 0.00452 1.04758 D48 3.07987 0.00065 -0.00922 0.02413 0.01488 3.09475 D49 -1.07961 0.00090 -0.00782 0.01818 0.01030 -1.06930 D50 -1.07520 -0.00037 -0.00759 0.02605 0.01846 -1.05674 D51 0.96160 0.00039 -0.00855 0.03737 0.02882 0.99043 D52 3.08531 0.00064 -0.00715 0.03142 0.02425 3.10956 D53 -0.02857 0.00000 -0.00824 -0.00549 -0.01372 -0.04229 D54 -2.16261 0.00051 -0.01135 -0.00236 -0.01368 -2.17629 D55 2.06813 0.00153 -0.00977 -0.01088 -0.02065 2.04747 D56 2.08774 -0.00038 -0.01114 0.00233 -0.00878 2.07895 D57 -0.04631 0.00013 -0.01425 0.00546 -0.00874 -0.05505 D58 -2.09875 0.00116 -0.01267 -0.00306 -0.01572 -2.11447 D59 -2.13560 -0.00152 -0.01097 -0.00875 -0.01973 -2.15533 D60 2.01354 -0.00101 -0.01409 -0.00562 -0.01969 1.99385 D61 -0.03890 0.00001 -0.01250 -0.01414 -0.02667 -0.06557 D62 1.07111 0.00063 0.03585 -0.04242 -0.00658 1.06454 D63 -2.05444 -0.00060 -0.00328 0.01922 0.01595 -2.03849 D64 -1.06065 0.00043 0.03424 -0.04545 -0.01116 -1.07181 D65 2.09698 -0.00079 -0.00489 0.01619 0.01136 2.10834 D66 -3.13419 0.00065 0.03648 -0.04981 -0.01328 3.13571 D67 0.02344 -0.00058 -0.00265 0.01183 0.00924 0.03268 D68 -0.93470 -0.00256 -0.02629 -0.06263 -0.08880 -1.02350 D69 2.10638 0.00084 0.02394 0.01398 0.03793 2.14432 D70 -2.99729 -0.00267 -0.02547 -0.06381 -0.08919 -3.08648 D71 0.04380 0.00074 0.02476 0.01280 0.03755 0.08134 D72 1.19927 -0.00173 -0.02152 -0.06300 -0.08448 1.11479 D73 -2.04283 0.00167 0.02871 0.01361 0.04226 -2.00057 D74 0.02878 -0.00017 0.00992 -0.02905 -0.01908 0.00970 D75 2.14310 0.00002 0.01444 -0.03578 -0.02130 2.12179 D76 -2.06676 -0.00021 0.01248 -0.03312 -0.02060 -2.08736 D77 -2.07324 -0.00048 0.01219 -0.02899 -0.01679 -2.09003 D78 0.04108 -0.00029 0.01671 -0.03572 -0.01901 0.02207 D79 2.11440 -0.00052 0.01476 -0.03306 -0.01831 2.09610 D80 2.13963 -0.00008 0.01215 -0.03287 -0.02070 2.11893 D81 -2.02924 0.00011 0.01667 -0.03960 -0.02292 -2.05216 D82 0.04409 -0.00012 0.01472 -0.03694 -0.02222 0.02187 D83 0.00365 0.00108 0.01844 -0.00415 0.01441 0.01806 D84 -3.12512 0.00012 -0.01277 0.04521 0.03258 -3.09253 D85 -0.03098 -0.00110 -0.02746 -0.00578 -0.03332 -0.06430 D86 3.02922 0.00175 0.01316 0.05594 0.06938 3.09861 Item Value Threshold Converged? Maximum Force 0.005494 0.000450 NO RMS Force 0.001377 0.000300 NO Maximum Displacement 0.058272 0.001800 NO RMS Displacement 0.013734 0.001200 NO Predicted change in Energy=-8.085605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.839034 -0.012995 0.185115 2 6 0 -1.429634 0.368329 -0.194175 3 6 0 -3.035097 2.371452 0.055972 4 6 0 -3.676512 1.032553 0.300664 5 1 0 -3.094099 -1.065528 0.341135 6 1 0 -4.737139 0.982013 0.563877 7 6 0 -1.520512 1.127024 -1.532055 8 1 0 -1.889381 0.437756 -2.336350 9 6 0 -2.458056 2.351160 -1.366903 10 1 0 -3.287383 2.337734 -2.119333 11 1 0 -3.754848 3.219605 0.171847 12 1 0 -0.754166 -0.518550 -0.295188 13 6 0 -1.853755 2.521280 1.027283 14 1 0 -1.315261 3.483221 0.801485 15 1 0 -2.239756 2.589319 2.076153 16 6 0 -0.909273 1.332553 0.884622 17 1 0 0.119887 1.681718 0.608348 18 1 0 -0.832144 0.781178 1.856851 19 6 0 -0.199526 1.723908 -1.962050 20 8 0 0.891123 1.246694 -2.229205 21 6 0 -1.555417 3.536804 -1.626380 22 8 0 -1.733003 4.743589 -1.586052 23 8 0 -0.277921 3.119518 -2.013548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508535 0.000000 3 C 2.395977 2.579260 0.000000 4 C 1.344578 2.394685 1.504639 0.000000 5 H 1.094179 2.261182 3.449294 2.177794 0.000000 6 H 2.176305 3.448310 2.255096 1.093968 2.634696 7 C 2.446797 1.540713 2.522775 2.831274 3.285163 8 H 2.731813 2.192053 3.282536 3.240595 3.298505 9 C 2.853617 2.522808 1.535566 2.450334 3.872428 10 H 3.322262 3.322050 2.190146 2.776924 4.203981 11 H 3.359850 3.697346 1.118406 2.192243 4.339080 12 H 2.198398 1.119382 3.698387 3.361706 2.485836 13 C 2.846501 2.511381 1.536705 2.463073 3.856740 14 H 3.863330 3.272151 2.179370 3.439782 4.905844 15 H 3.272186 3.277726 2.182009 2.764083 4.134985 16 C 2.454340 1.537631 2.507010 2.844050 3.289321 17 H 3.436043 2.184045 3.276397 3.863772 4.236563 18 H 2.730022 2.175810 3.259622 3.251975 3.290009 19 C 3.820229 2.544826 3.540083 4.205624 4.632943 20 O 4.618423 3.209172 4.679991 5.225838 5.275889 21 C 4.186916 3.479406 2.525432 3.805761 5.236423 22 O 5.194750 4.601332 3.165237 4.594422 6.269966 23 O 4.605004 3.493652 3.527681 4.611011 5.566867 6 7 8 9 10 6 H 0.000000 7 C 3.841959 0.000000 8 H 4.100885 1.121625 0.000000 9 C 3.285833 1.550733 2.219083 0.000000 10 H 3.337573 2.220934 2.368844 1.119872 0.000000 11 H 2.474955 3.503489 4.184460 2.191716 2.499146 12 H 4.342092 2.196597 2.523802 3.505288 4.231200 13 C 3.301211 2.933463 3.956812 2.475126 3.462682 14 H 4.245203 3.322529 4.410269 2.699898 3.705749 15 H 3.332767 3.959139 4.921602 3.458181 4.331619 16 C 3.857242 2.501236 3.483667 2.916446 3.961003 17 H 4.907369 2.753166 3.775691 3.315956 4.413625 18 H 4.118387 3.475362 4.338043 3.937134 4.925556 19 C 5.246012 1.512009 2.156361 2.418388 3.152202 20 O 6.288776 2.513230 2.897768 3.630483 4.319994 21 C 4.631149 2.411879 3.196825 1.512561 2.163441 22 O 5.272237 3.623204 4.373510 2.509471 2.913523 23 O 5.576440 2.397062 3.145290 2.400315 3.111147 11 12 13 14 15 11 H 0.000000 12 H 4.816224 0.000000 13 C 2.198541 3.492648 0.000000 14 H 2.533283 4.187086 1.125296 0.000000 15 H 2.513791 4.181996 1.119713 1.810672 0.000000 16 C 3.488024 2.200589 1.524949 2.190230 2.183894 17 H 4.191563 2.534073 2.185322 2.311355 2.923373 18 H 4.162615 2.515282 2.181703 2.940788 2.301921 19 C 4.408054 2.848626 3.508330 3.460805 4.606361 20 O 5.589497 3.092487 4.445631 4.365233 5.490096 21 C 2.858624 4.342807 2.856960 2.440301 3.882628 22 O 3.082303 5.505865 3.432602 2.731917 4.278951 23 O 4.107918 4.051557 3.476750 3.022046 4.566790 16 17 18 19 20 16 C 0.000000 17 H 1.121345 0.000000 18 H 1.120353 1.809998 0.000000 19 C 2.959804 2.590512 3.984087 0.000000 20 O 3.597877 2.972500 4.458946 1.220091 0.000000 21 C 3.403139 3.352909 4.499944 2.288604 3.404932 22 O 4.291611 4.198053 5.325958 3.407550 4.419045 23 O 3.462838 3.016598 4.555764 1.398759 2.218253 21 22 23 21 C 0.000000 22 O 1.220447 0.000000 23 O 1.398579 2.222076 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336480 -0.775272 -0.584760 2 6 0 -1.075016 -1.313632 0.043376 3 6 0 -1.165164 1.259639 -0.107412 4 6 0 -2.373757 0.565777 -0.674683 5 1 0 -3.117024 -1.467030 -0.915589 6 1 0 -3.189541 1.160474 -1.096109 7 6 0 0.099279 -0.805550 -0.814926 8 1 0 0.041402 -1.252364 -1.842083 9 6 0 0.062079 0.743661 -0.872659 10 1 0 0.042110 1.114884 -1.929024 11 1 0 -1.233142 2.373168 -0.186560 12 1 0 -1.062049 -2.431638 0.097320 13 6 0 -1.007236 0.825059 1.358078 14 1 0 -0.061659 1.273325 1.771882 15 1 0 -1.861904 1.226146 1.960098 16 6 0 -0.962250 -0.696615 1.447257 17 1 0 -0.005805 -1.032151 1.926885 18 1 0 -1.809095 -1.072182 2.077332 19 6 0 1.449666 -1.124363 -0.214108 20 8 0 2.018856 -2.165735 0.069066 21 6 0 1.356261 1.162332 -0.211109 22 8 0 1.836265 2.249535 0.066518 23 8 0 2.141429 0.048843 0.104606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963120 0.9104712 0.6782070 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.8230560681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\3_exo_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001871 0.000099 -0.001557 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159247019537 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9966 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 0.002389971 0.001834492 -0.002481428 2 6 -0.001376457 0.000834602 0.000112973 3 6 0.000230837 -0.000499039 0.000762918 4 6 0.001803749 0.000706482 0.000588287 5 1 0.000421077 0.000941373 -0.000219361 6 1 0.000592162 0.000056835 0.000059072 7 6 -0.001035822 -0.001844047 0.000041323 8 1 0.000174473 0.000210430 0.000851520 9 6 0.001581185 -0.000996440 0.001214813 10 1 0.000416455 0.000263874 -0.000188926 11 1 -0.000010774 -0.000222234 0.000015221 12 1 -0.000872147 0.000833749 0.000034552 13 6 -0.000683105 0.000517052 0.001140841 14 1 -0.000812718 -0.002219582 0.001642714 15 1 -0.000013654 -0.000171896 -0.000748298 16 6 -0.000286065 -0.001284309 -0.000511445 17 1 -0.000645546 -0.000353098 -0.000071868 18 1 0.000216403 0.000273999 -0.000684255 19 6 0.000079945 0.000923432 0.005850304 20 8 -0.001652282 -0.000190269 -0.001774432 21 6 -0.001431869 0.000238883 -0.005101435 22 8 0.000895193 -0.000996666 -0.000316349 23 8 0.000018990 0.001142377 -0.000216740 ------------------------------------------------------------------- Cartesian Forces: Max 0.005850304 RMS 0.001333729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004451391 RMS 0.000939006 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -5.04D-04 DEPred=-8.09D-04 R= 6.23D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 4.2283D+00 7.0972D-01 Trust test= 6.23D-01 RLast= 2.37D-01 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00528 0.00674 0.00851 0.00962 Eigenvalues --- 0.01311 0.01907 0.02046 0.02692 0.03240 Eigenvalues --- 0.03562 0.03711 0.04292 0.04490 0.04817 Eigenvalues --- 0.04966 0.05051 0.05135 0.05284 0.05609 Eigenvalues --- 0.05917 0.06838 0.07671 0.07860 0.07885 Eigenvalues --- 0.07994 0.08654 0.09203 0.09787 0.10647 Eigenvalues --- 0.13709 0.15748 0.15996 0.16505 0.19146 Eigenvalues --- 0.21527 0.23412 0.24658 0.24894 0.25770 Eigenvalues --- 0.26143 0.27132 0.28289 0.28718 0.29265 Eigenvalues --- 0.29560 0.33440 0.35977 0.36419 0.36933 Eigenvalues --- 0.37140 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37235 0.37261 0.37677 0.43738 0.49203 Eigenvalues --- 0.59982 0.80340 1.02694 RFO step: Lambda=-6.57890681D-04 EMin= 3.65247199D-03 Quartic linear search produced a step of -0.26102. Iteration 1 RMS(Cart)= 0.01414262 RMS(Int)= 0.00025722 Iteration 2 RMS(Cart)= 0.00022963 RMS(Int)= 0.00017736 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00017736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85072 -0.00445 -0.00553 0.00709 0.00155 2.85226 R2 2.54088 -0.00183 0.00112 -0.00551 -0.00444 2.53645 R3 2.06770 -0.00103 -0.00014 -0.00111 -0.00125 2.06645 R4 2.91153 -0.00272 -0.00199 -0.00014 -0.00207 2.90946 R5 2.11532 -0.00119 -0.00016 -0.00190 -0.00206 2.11327 R6 2.90570 -0.00190 -0.00157 0.00125 -0.00031 2.90539 R7 2.84336 -0.00264 -0.00320 0.00569 0.00246 2.84581 R8 2.90180 0.00183 -0.00165 0.00924 0.00754 2.90934 R9 2.11348 -0.00016 -0.00025 0.00018 -0.00008 2.11341 R10 2.90395 -0.00012 -0.00085 0.00163 0.00078 2.90473 R11 2.06730 -0.00056 0.00000 -0.00112 -0.00112 2.06618 R12 2.11956 -0.00080 0.00026 -0.00334 -0.00308 2.11649 R13 2.93046 -0.00087 0.00169 -0.00745 -0.00583 2.92463 R14 2.85728 -0.00126 -0.00088 0.00188 0.00119 2.85847 R15 2.11625 -0.00018 0.00008 -0.00129 -0.00121 2.11504 R16 2.85833 0.00047 -0.00196 0.00746 0.00527 2.86359 R17 2.12650 -0.00262 -0.00061 -0.00269 -0.00331 2.12319 R18 2.11595 -0.00071 0.00008 -0.00154 -0.00146 2.11449 R19 2.88174 0.00003 0.00086 -0.00326 -0.00237 2.87936 R20 2.11904 -0.00068 -0.00048 0.00065 0.00017 2.11921 R21 2.11716 -0.00071 0.00040 -0.00382 -0.00342 2.11374 R22 2.30564 -0.00101 0.00010 0.00099 0.00109 2.30672 R23 2.64327 -0.00020 0.00116 -0.00018 0.00118 2.64445 R24 2.30631 -0.00113 -0.00115 0.00508 0.00392 2.31023 R25 2.64293 -0.00143 -0.00012 0.00172 0.00155 2.64448 A1 1.98993 0.00081 0.00062 0.00165 0.00228 1.99221 A2 2.09070 -0.00061 -0.00202 0.00389 0.00191 2.09261 A3 2.20255 -0.00020 0.00129 -0.00553 -0.00419 2.19835 A4 1.86262 -0.00104 -0.00269 0.01006 0.00741 1.87003 A5 1.96729 0.00028 0.00209 -0.00676 -0.00469 1.96260 A6 1.87370 -0.00053 -0.00026 0.00557 0.00533 1.87902 A7 1.92557 -0.00048 -0.00034 -0.00115 -0.00149 1.92408 A8 1.89695 0.00216 0.00045 -0.00726 -0.00686 1.89008 A9 1.93471 -0.00032 0.00060 -0.00013 0.00050 1.93521 A10 1.87457 -0.00110 -0.00152 -0.00193 -0.00345 1.87112 A11 1.96452 0.00039 -0.00067 0.00304 0.00233 1.96686 A12 1.88776 -0.00123 -0.00132 -0.00160 -0.00289 1.88487 A13 1.92609 -0.00003 0.00249 -0.00582 -0.00328 1.92281 A14 1.87349 0.00202 0.00074 0.00801 0.00868 1.88217 A15 1.93403 -0.00002 0.00022 -0.00137 -0.00111 1.93293 A16 1.99594 0.00014 0.00163 -0.00655 -0.00493 1.99101 A17 2.20015 -0.00005 0.00068 -0.00152 -0.00078 2.19937 A18 2.08695 -0.00009 -0.00229 0.00790 0.00566 2.09261 A19 1.91714 -0.00106 -0.00117 0.00646 0.00533 1.92247 A20 1.90912 0.00107 0.00224 -0.00491 -0.00282 1.90629 A21 1.97122 0.00037 -0.00265 -0.00114 -0.00375 1.96747 A22 1.94190 0.00024 -0.00202 0.00581 0.00385 1.94574 A23 1.90285 0.00030 0.00292 -0.00338 -0.00054 1.90231 A24 1.82024 -0.00089 0.00071 -0.00319 -0.00240 1.81784 A25 1.91379 -0.00149 -0.00115 0.00223 0.00111 1.91490 A26 1.92245 0.00037 -0.00032 -0.00295 -0.00329 1.91916 A27 1.95288 0.00217 0.00170 0.00426 0.00594 1.95882 A28 1.94626 0.00034 0.00182 -0.00644 -0.00461 1.94165 A29 1.81287 0.00020 0.00071 0.00176 0.00233 1.81521 A30 1.91354 -0.00158 -0.00264 0.00136 -0.00120 1.91234 A31 1.90116 0.00071 -0.00036 0.00381 0.00349 1.90465 A32 1.91027 0.00008 -0.00037 -0.00398 -0.00434 1.90593 A33 1.91877 -0.00061 0.00044 -0.00069 -0.00034 1.91843 A34 1.87652 -0.00029 -0.00191 0.00654 0.00463 1.88115 A35 1.92965 -0.00041 0.00119 -0.00197 -0.00078 1.92888 A36 1.92678 0.00054 0.00093 -0.00352 -0.00255 1.92423 A37 1.92289 0.00002 0.00070 -0.00303 -0.00240 1.92048 A38 1.91028 0.00015 -0.00064 -0.00310 -0.00374 1.90654 A39 1.90024 -0.00037 -0.00095 0.00719 0.00627 1.90651 A40 1.92704 -0.00006 0.00140 -0.00520 -0.00382 1.92323 A41 1.92313 0.00028 0.00054 0.00160 0.00215 1.92529 A42 1.87954 -0.00003 -0.00113 0.00283 0.00170 1.88124 A43 2.33069 -0.00128 0.00170 -0.00661 -0.00628 2.32441 A44 1.93412 0.00156 -0.00204 0.00925 0.00655 1.94067 A45 2.01782 -0.00022 0.00046 -0.00002 -0.00096 2.01687 A46 2.32209 0.00071 0.00054 -0.00255 -0.00202 2.32007 A47 1.93768 0.00040 -0.00101 0.00323 0.00199 1.93967 A48 2.02315 -0.00109 -0.00046 0.00005 -0.00043 2.02272 A49 1.91633 -0.00118 0.00227 -0.00900 -0.00635 1.90998 D1 -1.01427 -0.00119 -0.00344 0.00401 0.00057 -1.01371 D2 -3.13074 -0.00006 -0.00246 0.00277 0.00030 -3.13044 D3 1.01700 0.00052 -0.00437 0.00336 -0.00103 1.01598 D4 2.12983 -0.00095 0.00369 -0.00173 0.00198 2.13181 D5 0.01337 0.00018 0.00468 -0.00297 0.00171 0.01508 D6 -2.12208 0.00077 0.00276 -0.00238 0.00038 -2.12169 D7 -0.02015 0.00042 0.00619 -0.00662 -0.00047 -0.02062 D8 3.13962 0.00017 -0.00153 0.00410 0.00255 -3.14102 D9 3.11874 0.00015 -0.00155 -0.00042 -0.00197 3.11677 D10 -0.00468 -0.00010 -0.00926 0.01029 0.00105 -0.00363 D11 -1.13539 0.00028 0.00004 -0.02050 -0.02047 -1.15586 D12 1.00073 0.00060 -0.00178 -0.01229 -0.01408 0.98665 D13 3.01947 0.00040 -0.00106 -0.02005 -0.02104 2.99843 D14 1.00739 -0.00032 0.00068 -0.02306 -0.02240 0.98499 D15 -3.13968 -0.00001 -0.00114 -0.01485 -0.01601 3.12750 D16 -1.12094 -0.00020 -0.00041 -0.02261 -0.02297 -1.14390 D17 3.13208 0.00037 0.00151 -0.02862 -0.02710 3.10497 D18 -1.01500 0.00069 -0.00031 -0.02041 -0.02071 -1.03571 D19 1.00374 0.00050 0.00041 -0.02816 -0.02767 0.97608 D20 -0.96793 -0.00004 -0.00228 0.01715 0.01486 -0.95307 D21 -3.09002 -0.00007 -0.00405 0.02757 0.02352 -3.06650 D22 1.14289 0.00008 -0.00179 0.02180 0.02000 1.16289 D23 1.04061 -0.00045 -0.00533 0.02816 0.02282 1.06343 D24 -1.08148 -0.00049 -0.00711 0.03858 0.03148 -1.05000 D25 -3.13176 -0.00033 -0.00485 0.03281 0.02796 -3.10379 D26 -3.12348 0.00016 -0.00509 0.02192 0.01683 -3.10665 D27 1.03762 0.00013 -0.00686 0.03234 0.02549 1.06310 D28 -1.01266 0.00029 -0.00460 0.02657 0.02197 -0.99069 D29 1.03024 0.00024 -0.00309 0.00544 0.00229 1.03253 D30 -2.12825 0.00048 0.00406 -0.00461 -0.00059 -2.12884 D31 -3.12946 -0.00030 -0.00143 -0.00125 -0.00270 -3.13216 D32 -0.00475 -0.00006 0.00572 -0.01130 -0.00559 -0.01034 D33 -0.98683 -0.00093 -0.00251 -0.00211 -0.00461 -0.99144 D34 2.13788 -0.00070 0.00464 -0.01217 -0.00749 2.13039 D35 -0.94277 0.00007 -0.00123 -0.01498 -0.01628 -0.95905 D36 1.20536 -0.00025 0.00007 -0.02353 -0.02349 1.18187 D37 -2.94461 -0.00052 -0.00238 -0.02095 -0.02328 -2.96789 D38 -3.09012 0.00032 -0.00095 -0.01390 -0.01492 -3.10504 D39 -0.94199 0.00000 0.00035 -0.02245 -0.02213 -0.96412 D40 1.19122 -0.00027 -0.00210 -0.01987 -0.02192 1.16930 D41 1.08372 -0.00090 -0.00316 -0.01379 -0.01702 1.06670 D42 -3.05133 -0.00122 -0.00186 -0.02234 -0.02423 -3.07556 D43 -0.91812 -0.00149 -0.00430 -0.01976 -0.02402 -0.94214 D44 3.06535 -0.00007 -0.00324 0.02259 0.01934 3.08469 D45 -1.17067 0.00003 -0.00594 0.03038 0.02444 -1.14623 D46 0.94847 0.00037 -0.00475 0.02303 0.01830 0.96677 D47 1.04758 0.00080 -0.00118 0.02153 0.02038 1.06796 D48 3.09475 0.00089 -0.00388 0.02932 0.02548 3.12023 D49 -1.06930 0.00123 -0.00269 0.02197 0.01934 -1.04996 D50 -1.05674 -0.00043 -0.00482 0.02441 0.01959 -1.03715 D51 0.99043 -0.00033 -0.00752 0.03221 0.02469 1.01512 D52 3.10956 0.00001 -0.00633 0.02486 0.01855 3.12811 D53 -0.04229 -0.00014 0.00358 0.01574 0.01931 -0.02298 D54 -2.17629 0.00020 0.00357 0.02226 0.02578 -2.15051 D55 2.04747 0.00178 0.00539 0.02278 0.02811 2.07558 D56 2.07895 -0.00058 0.00229 0.02434 0.02661 2.10556 D57 -0.05505 -0.00025 0.00228 0.03085 0.03308 -0.02197 D58 -2.11447 0.00133 0.00410 0.03138 0.03541 -2.07906 D59 -2.15533 -0.00062 0.00515 0.02138 0.02648 -2.12885 D60 1.99385 -0.00028 0.00514 0.02789 0.03295 2.02680 D61 -0.06557 0.00130 0.00696 0.02842 0.03528 -0.03029 D62 1.06454 0.00025 0.00172 0.07151 0.07315 1.13768 D63 -2.03849 -0.00208 -0.00416 -0.01867 -0.02282 -2.06132 D64 -1.07181 0.00114 0.00291 0.06644 0.06926 -1.00255 D65 2.10834 -0.00119 -0.00297 -0.02374 -0.02671 2.08163 D66 3.13571 0.00118 0.00347 0.06302 0.06634 -3.08114 D67 0.03268 -0.00114 -0.00241 -0.02716 -0.02964 0.00305 D68 -1.02350 -0.00062 0.02318 0.02084 0.04394 -0.97956 D69 2.14432 -0.00159 -0.00990 -0.01587 -0.02587 2.11845 D70 -3.08648 -0.00004 0.02328 0.01505 0.03826 -3.04822 D71 0.08134 -0.00102 -0.00980 -0.02167 -0.03155 0.04980 D72 1.11479 0.00021 0.02205 0.02094 0.04294 1.15773 D73 -2.00057 -0.00076 -0.01103 -0.01578 -0.02687 -2.02744 D74 0.00970 -0.00039 0.00498 -0.02547 -0.02047 -0.01077 D75 2.12179 -0.00023 0.00556 -0.03473 -0.02917 2.09263 D76 -2.08736 -0.00012 0.00538 -0.03348 -0.02810 -2.11546 D77 -2.09003 -0.00061 0.00438 -0.02850 -0.02410 -2.11412 D78 0.02207 -0.00045 0.00496 -0.03776 -0.03279 -0.01072 D79 2.09610 -0.00035 0.00478 -0.03652 -0.03172 2.06437 D80 2.11893 -0.00034 0.00540 -0.03315 -0.02773 2.09120 D81 -2.05216 -0.00018 0.00598 -0.04241 -0.03643 -2.08859 D82 0.02187 -0.00007 0.00580 -0.04116 -0.03536 -0.01349 D83 0.01806 0.00051 -0.00376 0.01429 0.01057 0.02864 D84 -3.09253 -0.00132 -0.00850 -0.05799 -0.06682 3.12383 D85 -0.06430 0.00039 0.00870 0.00571 0.01434 -0.04996 D86 3.09861 -0.00043 -0.01811 -0.02407 -0.04243 3.05617 Item Value Threshold Converged? Maximum Force 0.004451 0.000450 NO RMS Force 0.000939 0.000300 NO Maximum Displacement 0.057725 0.001800 NO RMS Displacement 0.014137 0.001200 NO Predicted change in Energy=-4.189476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.849879 -0.006881 0.187618 2 6 0 -1.437694 0.366928 -0.192045 3 6 0 -3.029987 2.374114 0.056975 4 6 0 -3.682677 1.039423 0.302838 5 1 0 -3.111992 -1.056632 0.346039 6 1 0 -4.742262 0.991552 0.568272 7 6 0 -1.513136 1.126510 -1.529120 8 1 0 -1.861861 0.440888 -2.343187 9 6 0 -2.455462 2.343985 -1.371048 10 1 0 -3.288768 2.311556 -2.117526 11 1 0 -3.741786 3.229507 0.168270 12 1 0 -0.771642 -0.525878 -0.291304 13 6 0 -1.852769 2.514456 1.035339 14 1 0 -1.314746 3.478782 0.828070 15 1 0 -2.247193 2.561211 2.081414 16 6 0 -0.905774 1.330783 0.881200 17 1 0 0.114923 1.687799 0.583985 18 1 0 -0.807167 0.783500 1.851716 19 6 0 -0.187753 1.734392 -1.931503 20 8 0 0.891831 1.255152 -2.239483 21 6 0 -1.564880 3.536431 -1.656032 22 8 0 -1.745759 4.744010 -1.596035 23 8 0 -0.274472 3.128745 -2.012340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509352 0.000000 3 C 2.391368 2.574141 0.000000 4 C 1.342229 2.395226 1.505939 0.000000 5 H 1.093516 2.262594 3.443879 2.172785 0.000000 6 H 2.173218 3.447957 2.259378 1.093374 2.627209 7 C 2.453294 1.539619 2.524490 2.840874 3.292214 8 H 2.753480 2.193810 3.295855 3.267272 3.322248 9 C 2.848083 2.516874 1.539557 2.451496 3.865697 10 H 3.298706 3.303866 2.190739 2.762544 4.176732 11 H 3.357094 3.692293 1.118366 2.195011 4.335808 12 H 2.194948 1.118293 3.692069 3.358169 2.482971 13 C 2.840774 2.508114 1.537119 2.461878 3.848824 14 H 3.862209 3.277101 2.181038 3.439977 4.902288 15 H 3.247274 3.261715 2.178560 2.745868 4.104655 16 C 2.459664 1.537468 2.506026 2.851418 3.294472 17 H 3.437892 2.181180 3.261782 3.862797 4.242818 18 H 2.750745 2.179003 3.269874 3.276138 3.311400 19 C 3.822254 2.541264 3.527262 4.205919 4.639848 20 O 4.635077 3.226086 4.680432 5.237944 5.297156 21 C 4.195870 3.493591 2.536121 3.815401 5.243860 22 O 5.193406 4.607053 3.161976 4.591441 6.267830 23 O 4.615701 3.506308 3.527662 4.619652 5.579503 6 7 8 9 10 6 H 0.000000 7 C 3.852859 0.000000 8 H 4.132376 1.119997 0.000000 9 C 3.289299 1.547647 2.217926 0.000000 10 H 3.326945 2.214368 2.363554 1.119232 0.000000 11 H 2.483828 3.502943 4.197372 2.192778 2.504540 12 H 4.336737 2.193716 2.516633 3.498173 4.209756 13 C 3.299479 2.935676 3.964115 2.486564 3.470421 14 H 4.242838 3.335998 4.425495 2.724907 3.733057 15 H 3.313428 3.953879 4.921519 3.465553 4.333395 16 C 3.864149 2.494044 3.478891 2.915601 3.953851 17 H 4.906858 2.725956 3.745771 3.295393 4.390029 18 H 4.144333 3.470749 4.339006 3.941852 4.924245 19 C 5.248261 1.512637 2.155290 2.414170 3.159750 20 O 6.300474 2.510981 2.873430 3.625480 4.313730 21 C 4.638932 2.413814 3.184771 1.515348 2.164506 22 O 5.267276 3.625589 4.369047 2.512850 2.927399 23 O 5.584649 2.403484 3.139083 2.404959 3.124876 11 12 13 14 15 11 H 0.000000 12 H 4.809977 0.000000 13 C 2.198066 3.488903 0.000000 14 H 2.527449 4.193479 1.123545 0.000000 15 H 2.518045 4.163791 1.118941 1.811702 0.000000 16 C 3.486601 2.199987 1.523693 2.187232 2.180338 17 H 4.174193 2.540176 2.181489 2.304594 2.929971 18 H 4.174797 2.511626 2.180817 2.927462 2.299281 19 C 4.390395 2.853069 3.490405 3.453730 4.585676 20 O 5.582630 3.120034 4.454563 4.384449 5.498128 21 C 2.856781 4.358218 2.893232 2.497329 3.922385 22 O 3.064411 5.515700 3.450579 2.768187 4.305773 23 O 4.097253 4.070063 3.486649 3.045099 4.579580 16 17 18 19 20 16 C 0.000000 17 H 1.121436 0.000000 18 H 1.118545 1.809737 0.000000 19 C 2.930828 2.534061 3.949761 0.000000 20 O 3.602188 2.960193 4.454992 1.220665 0.000000 21 C 3.425908 3.355123 4.522947 2.284667 3.402951 22 O 4.300278 4.189875 5.334190 3.405542 4.420750 23 O 3.464647 2.994805 4.551359 1.399383 2.218604 21 22 23 21 C 0.000000 22 O 1.222524 0.000000 23 O 1.399399 2.224203 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341236 -0.763157 -0.594029 2 6 0 -1.082039 -1.312559 0.031052 3 6 0 -1.162941 1.257193 -0.095582 4 6 0 -2.375818 0.576312 -0.672803 5 1 0 -3.125319 -1.446645 -0.931425 6 1 0 -3.190939 1.175061 -1.088188 7 6 0 0.101874 -0.806412 -0.813099 8 1 0 0.065159 -1.256410 -1.838061 9 6 0 0.062179 0.739638 -0.871117 10 1 0 0.027395 1.105114 -1.928424 11 1 0 -1.220225 2.371960 -0.164545 12 1 0 -1.078151 -2.430091 0.072110 13 6 0 -1.017947 0.808845 1.367530 14 1 0 -0.083824 1.259313 1.799789 15 1 0 -1.887382 1.192856 1.957993 16 6 0 -0.960931 -0.711998 1.441183 17 1 0 0.007423 -1.041245 1.901080 18 1 0 -1.792435 -1.101215 2.080131 19 6 0 1.442507 -1.118737 -0.186022 20 8 0 2.030247 -2.161572 0.052893 21 6 0 1.367910 1.164289 -0.230011 22 8 0 1.833066 2.254751 0.068462 23 8 0 2.146306 0.053172 0.113262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2974443 0.9073565 0.6768698 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.6521807254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\3_exo_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002295 0.000345 -0.000408 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159368743428 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9966 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 0.004911074 -0.000021943 -0.002943203 2 6 -0.001690387 -0.000650275 0.000725555 3 6 0.000469641 0.000454172 -0.001278293 4 6 0.001405353 0.003879029 0.000426888 5 1 0.000738359 0.000192120 -0.000286038 6 1 0.000217048 0.000531227 0.000006717 7 6 0.000750409 -0.000352878 0.003921571 8 1 0.000052820 -0.000351227 0.000213023 9 6 0.000419861 0.001597456 0.000556438 10 1 -0.000276034 0.000543906 -0.000300814 11 1 -0.000074670 -0.000380243 0.000031574 12 1 -0.000226710 0.000197037 0.000082126 13 6 -0.001837588 0.000281911 -0.000075903 14 1 -0.000780296 -0.001387984 0.000961957 15 1 -0.000140985 0.000364033 -0.000114373 16 6 -0.000289600 -0.001293509 -0.001330819 17 1 -0.000094668 -0.000567939 0.000386781 18 1 0.000152651 -0.000374060 -0.000031524 19 6 -0.000115390 -0.000651696 -0.004657350 20 8 -0.001205369 0.000566340 0.001955062 21 6 -0.000659896 0.003451796 0.003756743 22 8 0.000788658 -0.005720670 -0.003059413 23 8 -0.002514284 -0.000306603 0.001053294 ------------------------------------------------------------------- Cartesian Forces: Max 0.005720670 RMS 0.001670355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005917569 RMS 0.001016145 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.22D-04 DEPred=-4.19D-04 R= 2.91D-01 Trust test= 2.91D-01 RLast= 2.55D-01 DXMaxT set to 2.51D+00 ITU= 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00482 0.00649 0.00958 0.01270 Eigenvalues --- 0.01691 0.01905 0.02059 0.02730 0.03251 Eigenvalues --- 0.03561 0.03869 0.04415 0.04440 0.04820 Eigenvalues --- 0.05014 0.05035 0.05248 0.05284 0.05625 Eigenvalues --- 0.05919 0.06930 0.07643 0.07769 0.07851 Eigenvalues --- 0.07943 0.08678 0.09114 0.09794 0.10631 Eigenvalues --- 0.13365 0.15797 0.15993 0.16555 0.19188 Eigenvalues --- 0.21333 0.23419 0.24739 0.24864 0.25607 Eigenvalues --- 0.26147 0.27200 0.28429 0.29104 0.29518 Eigenvalues --- 0.29597 0.33610 0.36155 0.36665 0.37007 Eigenvalues --- 0.37205 0.37222 0.37230 0.37230 0.37235 Eigenvalues --- 0.37236 0.37278 0.42770 0.43156 0.51018 Eigenvalues --- 0.53449 0.82924 1.08158 RFO step: Lambda=-3.21341069D-04 EMin= 3.02277692D-03 Quartic linear search produced a step of -0.41052. Iteration 1 RMS(Cart)= 0.01052048 RMS(Int)= 0.00015947 Iteration 2 RMS(Cart)= 0.00014784 RMS(Int)= 0.00002973 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85226 -0.00544 -0.00063 -0.00711 -0.00774 2.84453 R2 2.53645 0.00186 0.00182 0.00000 0.00182 2.53827 R3 2.06645 -0.00040 0.00051 -0.00095 -0.00043 2.06601 R4 2.90946 -0.00207 0.00085 -0.00673 -0.00590 2.90356 R5 2.11327 -0.00030 0.00084 -0.00126 -0.00042 2.11285 R6 2.90539 -0.00163 0.00013 -0.00358 -0.00346 2.90194 R7 2.84581 -0.00370 -0.00101 -0.00338 -0.00439 2.84142 R8 2.90934 -0.00160 -0.00310 -0.00506 -0.00814 2.90120 R9 2.11341 -0.00024 0.00003 -0.00025 -0.00022 2.11319 R10 2.90473 -0.00098 -0.00032 -0.00551 -0.00582 2.89891 R11 2.06618 -0.00023 0.00046 -0.00088 -0.00042 2.06575 R12 2.11649 0.00004 0.00126 -0.00202 -0.00076 2.11573 R13 2.92463 0.00139 0.00239 -0.00494 -0.00250 2.92213 R14 2.85847 -0.00138 -0.00049 -0.00186 -0.00235 2.85612 R15 2.11504 0.00039 0.00050 -0.00070 -0.00020 2.11484 R16 2.86359 -0.00265 -0.00216 -0.00382 -0.00595 2.85764 R17 2.12319 -0.00174 0.00136 -0.00131 0.00005 2.12324 R18 2.11449 -0.00004 0.00060 -0.00081 -0.00021 2.11428 R19 2.87936 0.00181 0.00097 0.00097 0.00195 2.88131 R20 2.11921 -0.00037 -0.00007 0.00049 0.00042 2.11962 R21 2.11374 0.00017 0.00140 -0.00222 -0.00082 2.11292 R22 2.30672 -0.00178 -0.00045 0.00062 0.00018 2.30690 R23 2.64445 -0.00097 -0.00048 -0.00030 -0.00083 2.64362 R24 2.31023 -0.00592 -0.00161 -0.00124 -0.00285 2.30739 R25 2.64448 -0.00225 -0.00064 -0.00064 -0.00130 2.64318 A1 1.99221 0.00045 -0.00093 0.00308 0.00214 1.99435 A2 2.09261 -0.00095 -0.00078 -0.00111 -0.00190 2.09072 A3 2.19835 0.00050 0.00172 -0.00199 -0.00028 2.19808 A4 1.87003 -0.00127 -0.00304 -0.00040 -0.00345 1.86658 A5 1.96260 0.00028 0.00193 -0.00419 -0.00227 1.96033 A6 1.87902 -0.00039 -0.00219 0.00507 0.00286 1.88188 A7 1.92408 0.00005 0.00061 0.00192 0.00252 1.92660 A8 1.89008 0.00148 0.00282 -0.00526 -0.00242 1.88767 A9 1.93521 -0.00013 -0.00021 0.00271 0.00251 1.93772 A10 1.87112 -0.00116 0.00142 -0.00408 -0.00265 1.86847 A11 1.96686 0.00050 -0.00096 0.00372 0.00278 1.96963 A12 1.88487 -0.00122 0.00119 -0.00543 -0.00426 1.88061 A13 1.92281 -0.00003 0.00135 -0.00152 -0.00019 1.92261 A14 1.88217 0.00184 -0.00356 0.00665 0.00309 1.88526 A15 1.93293 0.00008 0.00045 0.00066 0.00112 1.93404 A16 1.99101 0.00046 0.00203 -0.00210 -0.00008 1.99093 A17 2.19937 0.00030 0.00032 -0.00003 0.00029 2.19967 A18 2.09261 -0.00076 -0.00233 0.00216 -0.00016 2.09245 A19 1.92247 -0.00088 -0.00219 0.00205 -0.00014 1.92233 A20 1.90629 0.00063 0.00116 -0.00158 -0.00038 1.90591 A21 1.96747 0.00098 0.00154 0.00005 0.00155 1.96902 A22 1.94574 0.00041 -0.00158 0.00352 0.00190 1.94765 A23 1.90231 -0.00035 0.00022 -0.00324 -0.00301 1.89930 A24 1.81784 -0.00073 0.00099 -0.00086 0.00016 1.81800 A25 1.91490 -0.00052 -0.00046 0.00424 0.00380 1.91870 A26 1.91916 0.00004 0.00135 -0.00346 -0.00210 1.91706 A27 1.95882 0.00070 -0.00244 0.00034 -0.00213 1.95669 A28 1.94165 0.00030 0.00189 -0.00358 -0.00170 1.93995 A29 1.81521 0.00013 -0.00096 0.00187 0.00097 1.81618 A30 1.91234 -0.00063 0.00049 0.00083 0.00129 1.91363 A31 1.90465 0.00020 -0.00143 0.00159 0.00015 1.90480 A32 1.90593 -0.00006 0.00178 -0.00561 -0.00382 1.90211 A33 1.91843 -0.00013 0.00014 0.00066 0.00082 1.91925 A34 1.88115 -0.00027 -0.00190 0.00383 0.00192 1.88308 A35 1.92888 -0.00019 0.00032 0.00134 0.00167 1.93055 A36 1.92423 0.00044 0.00105 -0.00183 -0.00080 1.92342 A37 1.92048 -0.00004 0.00099 -0.00071 0.00029 1.92078 A38 1.90654 0.00020 0.00154 -0.00416 -0.00261 1.90393 A39 1.90651 -0.00048 -0.00257 0.00398 0.00140 1.90790 A40 1.92323 -0.00003 0.00157 -0.00158 -0.00001 1.92322 A41 1.92529 0.00051 -0.00088 0.00223 0.00134 1.92662 A42 1.88124 -0.00018 -0.00070 0.00025 -0.00045 1.88079 A43 2.32441 -0.00005 0.00258 -0.00307 -0.00038 2.32403 A44 1.94067 -0.00031 -0.00269 0.00150 -0.00109 1.93958 A45 2.01687 0.00039 0.00039 0.00220 0.00271 2.01957 A46 2.32007 0.00088 0.00083 -0.00135 -0.00050 2.31957 A47 1.93967 0.00002 -0.00082 0.00102 0.00027 1.93995 A48 2.02272 -0.00085 0.00018 0.00075 0.00095 2.02366 A49 1.90998 0.00090 0.00261 -0.00237 0.00019 1.91017 D1 -1.01371 -0.00077 -0.00023 -0.00536 -0.00559 -1.01930 D2 -3.13044 -0.00015 -0.00012 -0.00491 -0.00504 -3.13548 D3 1.01598 0.00011 0.00042 -0.00914 -0.00872 1.00725 D4 2.13181 -0.00049 -0.00081 -0.00022 -0.00103 2.13078 D5 0.01508 0.00013 -0.00070 0.00023 -0.00048 0.01460 D6 -2.12169 0.00039 -0.00016 -0.00400 -0.00416 -2.12585 D7 -0.02062 0.00053 0.00019 0.00799 0.00819 -0.01243 D8 -3.14102 0.00027 -0.00105 0.00629 0.00526 -3.13576 D9 3.11677 0.00022 0.00081 0.00249 0.00330 3.12007 D10 -0.00363 -0.00004 -0.00043 0.00079 0.00037 -0.00326 D11 -1.15586 0.00006 0.00840 -0.01194 -0.00352 -1.15938 D12 0.98665 0.00041 0.00578 -0.00726 -0.00149 0.98516 D13 2.99843 0.00048 0.00864 -0.00929 -0.00062 2.99780 D14 0.98499 -0.00037 0.00920 -0.01617 -0.00697 0.97802 D15 3.12750 -0.00002 0.00657 -0.01149 -0.00494 3.12256 D16 -1.14390 0.00004 0.00943 -0.01352 -0.00407 -1.14798 D17 3.10497 0.00043 0.01113 -0.01500 -0.00387 3.10110 D18 -1.03571 0.00078 0.00850 -0.01032 -0.00184 -1.03755 D19 0.97608 0.00085 0.01136 -0.01235 -0.00097 0.97510 D20 -0.95307 -0.00003 -0.00610 0.01515 0.00906 -0.94401 D21 -3.06650 -0.00010 -0.00965 0.02020 0.01054 -3.05596 D22 1.16289 0.00027 -0.00821 0.02001 0.01179 1.17469 D23 1.06343 -0.00096 -0.00937 0.01462 0.00527 1.06870 D24 -1.05000 -0.00103 -0.01292 0.01967 0.00675 -1.04325 D25 -3.10379 -0.00066 -0.01148 0.01947 0.00800 -3.09579 D26 -3.10665 -0.00002 -0.00691 0.01527 0.00837 -3.09828 D27 1.06310 -0.00009 -0.01046 0.02032 0.00986 1.07296 D28 -0.99069 0.00028 -0.00902 0.02012 0.01110 -0.97959 D29 1.03253 0.00025 -0.00094 -0.00583 -0.00675 1.02578 D30 -2.12884 0.00050 0.00024 -0.00427 -0.00401 -2.13284 D31 -3.13216 -0.00026 0.00111 -0.00819 -0.00708 -3.13924 D32 -0.01034 0.00000 0.00229 -0.00664 -0.00434 -0.01468 D33 -0.99144 -0.00069 0.00189 -0.00875 -0.00686 -0.99830 D34 2.13039 -0.00043 0.00308 -0.00719 -0.00412 2.12626 D35 -0.95905 0.00003 0.00668 -0.00760 -0.00090 -0.95995 D36 1.18187 0.00008 0.00964 -0.01155 -0.00190 1.17997 D37 -2.96789 -0.00022 0.00956 -0.01273 -0.00320 -2.97109 D38 -3.10504 0.00016 0.00612 -0.00863 -0.00249 -3.10753 D39 -0.96412 0.00022 0.00909 -0.01259 -0.00350 -0.96762 D40 1.16930 -0.00008 0.00900 -0.01376 -0.00479 1.16451 D41 1.06670 -0.00107 0.00699 -0.01267 -0.00566 1.06104 D42 -3.07556 -0.00101 0.00995 -0.01662 -0.00667 -3.08223 D43 -0.94214 -0.00131 0.00986 -0.01780 -0.00796 -0.95010 D44 3.08469 -0.00015 -0.00794 0.01737 0.00943 3.09412 D45 -1.14623 -0.00039 -0.01003 0.01967 0.00964 -1.13659 D46 0.96677 0.00004 -0.00751 0.01428 0.00675 0.97352 D47 1.06796 0.00089 -0.00837 0.02151 0.01312 1.08109 D48 3.12023 0.00065 -0.01046 0.02381 0.01334 3.13357 D49 -1.04996 0.00107 -0.00794 0.01842 0.01045 -1.03951 D50 -1.03715 -0.00029 -0.00804 0.01878 0.01074 -1.02641 D51 1.01512 -0.00053 -0.01013 0.02109 0.01095 1.02607 D52 3.12811 -0.00011 -0.00762 0.01569 0.00806 3.13618 D53 -0.02298 0.00009 -0.00793 0.01121 0.00329 -0.01968 D54 -2.15051 0.00019 -0.01058 0.01507 0.00450 -2.14602 D55 2.07558 0.00072 -0.01154 0.01477 0.00324 2.07883 D56 2.10556 -0.00032 -0.01092 0.01502 0.00411 2.10967 D57 -0.02197 -0.00022 -0.01358 0.01888 0.00531 -0.01666 D58 -2.07906 0.00031 -0.01454 0.01858 0.00406 -2.07500 D59 -2.12885 -0.00096 -0.01087 0.01242 0.00158 -2.12727 D60 2.02680 -0.00086 -0.01353 0.01628 0.00278 2.02958 D61 -0.03029 -0.00033 -0.01448 0.01598 0.00153 -0.02876 D62 1.13768 -0.00125 -0.03003 -0.01842 -0.04841 1.08927 D63 -2.06132 -0.00046 0.00937 -0.00379 0.00557 -2.05575 D64 -1.00255 -0.00054 -0.02843 -0.01874 -0.04712 -1.04967 D65 2.08163 0.00025 0.01096 -0.00411 0.00686 2.08849 D66 -3.08114 -0.00045 -0.02723 -0.02081 -0.04798 -3.12911 D67 0.00305 0.00034 0.01217 -0.00618 0.00601 0.00905 D68 -0.97956 -0.00130 -0.01804 -0.02785 -0.04585 -1.02541 D69 2.11845 0.00004 0.01062 -0.01531 -0.00467 2.11378 D70 -3.04822 -0.00112 -0.01571 -0.03421 -0.04989 -3.09811 D71 0.04980 0.00023 0.01295 -0.02167 -0.00871 0.04109 D72 1.15773 -0.00122 -0.01763 -0.03145 -0.04906 1.10867 D73 -2.02744 0.00012 0.01103 -0.01891 -0.00788 -2.03532 D74 -0.01077 -0.00034 0.00841 -0.01746 -0.00906 -0.01984 D75 2.09263 -0.00013 0.01197 -0.02409 -0.01212 2.08051 D76 -2.11546 -0.00005 0.01154 -0.02339 -0.01185 -2.12731 D77 -2.11412 -0.00039 0.00989 -0.02073 -0.01085 -2.12498 D78 -0.01072 -0.00018 0.01346 -0.02737 -0.01391 -0.02464 D79 2.06437 -0.00010 0.01302 -0.02666 -0.01364 2.05073 D80 2.09120 -0.00022 0.01139 -0.02516 -0.01379 2.07741 D81 -2.08859 -0.00001 0.01495 -0.03180 -0.01684 -2.10543 D82 -0.01349 0.00007 0.01452 -0.03109 -0.01658 -0.03007 D83 0.02864 -0.00021 -0.00434 -0.00749 -0.01185 0.01679 D84 3.12383 0.00042 0.02743 0.00415 0.03178 -3.12758 D85 -0.04996 -0.00005 -0.00589 0.01876 0.01291 -0.03705 D86 3.05617 0.00109 0.01742 0.02891 0.04642 3.10259 Item Value Threshold Converged? Maximum Force 0.005918 0.000450 NO RMS Force 0.001016 0.000300 NO Maximum Displacement 0.071899 0.001800 NO RMS Displacement 0.010520 0.001200 NO Predicted change in Energy=-2.781074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848781 -0.002384 0.180829 2 6 0 -1.438543 0.366277 -0.194830 3 6 0 -3.026115 2.378003 0.058770 4 6 0 -3.679171 1.046098 0.304551 5 1 0 -3.113071 -1.051975 0.335066 6 1 0 -4.737565 0.999823 0.574065 7 6 0 -1.514390 1.127047 -1.527609 8 1 0 -1.861928 0.442849 -2.342829 9 6 0 -2.455240 2.343513 -1.365976 10 1 0 -3.291107 2.309113 -2.109336 11 1 0 -3.734631 3.236059 0.169348 12 1 0 -0.777722 -0.530025 -0.295050 13 6 0 -1.852143 2.510941 1.037233 14 1 0 -1.315856 3.478329 0.839830 15 1 0 -2.251231 2.546114 2.081872 16 6 0 -0.903223 1.328482 0.875582 17 1 0 0.114441 1.687712 0.569925 18 1 0 -0.794857 0.780758 1.844305 19 6 0 -0.190769 1.734384 -1.931933 20 8 0 0.899573 1.256331 -2.201885 21 6 0 -1.568537 3.534398 -1.652838 22 8 0 -1.763566 4.739593 -1.634083 23 8 0 -0.276476 3.128896 -2.002893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505259 0.000000 3 C 2.390102 2.575217 0.000000 4 C 1.343194 2.394150 1.503616 0.000000 5 H 1.093288 2.257493 3.442186 2.173317 0.000000 6 H 2.174065 3.446176 2.256983 1.093150 2.627922 7 C 2.444376 1.536498 2.523252 2.837189 3.282298 8 H 2.746081 2.190667 3.296640 3.267248 3.312247 9 C 2.837378 2.512911 1.535249 2.443758 3.854299 10 H 3.283828 3.297262 2.185326 2.751845 4.159772 11 H 3.357436 3.693278 1.118250 2.194832 4.336016 12 H 2.189555 1.118072 3.692842 3.355904 2.474537 13 C 2.836110 2.507714 1.534038 2.453695 3.844132 14 H 3.859988 3.281836 2.178476 3.433297 4.899839 15 H 3.235100 3.255076 2.172935 2.729089 4.091496 16 C 2.457455 1.535639 2.505064 2.848105 3.292744 17 H 3.433440 2.177797 3.255898 3.856629 4.240033 18 H 2.756641 2.178118 3.273811 3.280322 3.318257 19 C 3.813811 2.538933 3.523682 4.200542 4.630651 20 O 4.616476 3.207375 4.666877 5.224110 5.278798 21 C 4.184518 3.489940 2.528119 3.804969 5.231842 22 O 5.192105 4.615516 3.168105 4.590180 6.264262 23 O 4.603294 3.500223 3.517785 4.608762 5.567047 6 7 8 9 10 6 H 0.000000 7 C 3.849945 0.000000 8 H 4.133737 1.119596 0.000000 9 C 3.283028 1.546322 2.217833 0.000000 10 H 3.317699 2.211879 2.362205 1.119125 0.000000 11 H 2.484034 3.501009 4.197627 2.188767 2.499669 12 H 4.333146 2.192663 2.513044 3.495450 4.203503 13 C 3.289934 2.933880 3.962565 2.483379 3.465869 14 H 4.233405 3.342561 4.431891 2.729759 3.737146 15 H 3.293380 3.947789 4.914597 3.459815 4.324781 16 C 3.860195 2.487856 3.472986 2.909231 3.946309 17 H 4.900527 2.714237 3.733611 3.283450 4.377480 18 H 4.148065 3.465177 4.334157 3.937636 4.919188 19 C 5.243373 1.511393 2.151667 2.412297 3.158145 20 O 6.288802 2.509697 2.882275 3.624290 4.321888 21 C 4.628813 2.411214 3.181170 1.512197 2.162628 22 O 5.263694 3.622694 4.355917 2.508286 2.909722 23 O 5.574494 2.401193 3.137526 2.401979 3.125920 11 12 13 14 15 11 H 0.000000 12 H 4.810651 0.000000 13 C 2.196084 3.489531 0.000000 14 H 2.521649 4.200529 1.123571 0.000000 15 H 2.516794 4.157356 1.118829 1.812903 0.000000 16 C 3.486329 2.200040 1.524726 2.189380 2.180570 17 H 4.168117 2.542143 2.182552 2.307576 2.935854 18 H 4.180462 2.509040 2.182373 2.925287 2.300857 19 C 4.385131 2.855074 3.489863 3.462634 4.584216 20 O 5.569374 3.104900 4.431464 4.370062 5.471899 21 C 2.846284 4.357581 2.892124 2.506070 3.923116 22 O 3.065628 5.525738 3.480038 2.812735 4.342521 23 O 4.085212 4.068867 3.479506 3.046882 4.574341 16 17 18 19 20 16 C 0.000000 17 H 1.121656 0.000000 18 H 1.118110 1.809264 0.000000 19 C 2.924805 2.520837 3.941357 0.000000 20 O 3.567363 2.912980 4.412360 1.220760 0.000000 21 C 3.420763 3.344150 4.517868 2.283898 3.403324 22 O 4.321375 4.206963 5.358168 3.404951 4.421293 23 O 3.452524 2.974763 4.536894 1.398945 2.220178 21 22 23 21 C 0.000000 22 O 1.221017 0.000000 23 O 1.398711 2.223017 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337555 -0.740212 -0.607262 2 6 0 -1.087845 -1.307553 0.010923 3 6 0 -1.151821 1.265454 -0.074412 4 6 0 -2.367301 0.601620 -0.659899 5 1 0 -3.124081 -1.413759 -0.957962 6 1 0 -3.180024 1.211464 -1.063073 7 6 0 0.096644 -0.795511 -0.823118 8 1 0 0.059541 -1.231474 -1.853678 9 6 0 0.063920 0.750080 -0.857582 10 1 0 0.026808 1.129841 -1.909649 11 1 0 -1.198979 2.381488 -0.126627 12 1 0 -1.094600 -2.425395 0.032561 13 6 0 -1.015195 0.793068 1.378673 14 1 0 -0.084207 1.237006 1.824311 15 1 0 -1.890159 1.167524 1.966889 16 6 0 -0.960419 -0.729873 1.428046 17 1 0 0.010695 -1.068038 1.876034 18 1 0 -1.787555 -1.128913 2.065842 19 6 0 1.435354 -1.123343 -0.202885 20 8 0 1.999984 -2.173783 0.057929 21 6 0 1.370160 1.159592 -0.215104 22 8 0 1.858093 2.245233 0.057272 23 8 0 2.140287 0.041090 0.119933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2978577 0.9112632 0.6786229 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0193400688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\3_exo_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004362 0.000021 0.003304 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159648989261 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9966 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 0.001424164 -0.000428006 -0.000911171 2 6 -0.000058315 -0.001389154 0.000568683 3 6 -0.001011810 0.000629388 -0.000159013 4 6 0.000164601 0.001118375 0.000483916 5 1 0.000365840 -0.000039043 -0.000203333 6 1 0.000026139 0.000324864 0.000014260 7 6 0.000635178 -0.000826759 0.000132157 8 1 -0.000550270 -0.000595132 -0.000080267 9 6 -0.000165231 0.001371108 -0.000867630 10 1 -0.000456963 0.000732465 -0.000798576 11 1 -0.000382851 -0.000247519 0.000203097 12 1 0.000339269 0.000138877 0.000059942 13 6 0.000081494 0.000632292 0.001333022 14 1 -0.000535878 -0.001586039 0.001042582 15 1 0.000189637 0.000548985 0.000280157 16 6 0.000385552 -0.000118162 -0.000326023 17 1 -0.000035575 -0.000390882 0.000642713 18 1 0.000032244 -0.000356276 0.000247532 19 6 0.002452091 -0.000439831 0.000434590 20 8 -0.001880586 0.000868595 -0.000125710 21 6 -0.000789059 0.002491925 -0.000760988 22 8 0.000952919 -0.002269794 -0.001134790 23 8 -0.001182589 -0.000170276 -0.000075147 ------------------------------------------------------------------- Cartesian Forces: Max 0.002491925 RMS 0.000843947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002423922 RMS 0.000690405 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 Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.80D-04 DEPred=-2.78D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 4.2283D+00 4.4836D-01 Trust test= 1.01D+00 RLast= 1.49D-01 DXMaxT set to 2.51D+00 ITU= 1 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00407 0.00566 0.00667 0.00960 0.01246 Eigenvalues --- 0.01714 0.01915 0.02074 0.02510 0.03258 Eigenvalues --- 0.03285 0.03922 0.04416 0.04493 0.04804 Eigenvalues --- 0.05000 0.05060 0.05231 0.05298 0.05575 Eigenvalues --- 0.05900 0.06740 0.07614 0.07841 0.07861 Eigenvalues --- 0.07950 0.08671 0.09051 0.09641 0.10637 Eigenvalues --- 0.12948 0.15803 0.15993 0.16419 0.19143 Eigenvalues --- 0.21398 0.23328 0.24697 0.24845 0.25348 Eigenvalues --- 0.26177 0.26956 0.28326 0.29152 0.29571 Eigenvalues --- 0.30771 0.32983 0.35770 0.36568 0.36988 Eigenvalues --- 0.37193 0.37213 0.37223 0.37230 0.37230 Eigenvalues --- 0.37242 0.37328 0.39088 0.44267 0.51697 Eigenvalues --- 0.54795 0.83061 1.01011 RFO step: Lambda=-2.31462668D-04 EMin= 4.07033848D-03 Quartic linear search produced a step of 0.01599. Iteration 1 RMS(Cart)= 0.00873204 RMS(Int)= 0.00004042 Iteration 2 RMS(Cart)= 0.00004368 RMS(Int)= 0.00001241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84453 -0.00143 -0.00012 -0.00390 -0.00402 2.84050 R2 2.53827 0.00112 0.00003 0.00143 0.00145 2.53972 R3 2.06601 -0.00008 -0.00001 -0.00054 -0.00054 2.06547 R4 2.90356 0.00095 -0.00009 0.00020 0.00010 2.90366 R5 2.11285 0.00008 -0.00001 0.00019 0.00018 2.11303 R6 2.90194 0.00038 -0.00006 0.00037 0.00031 2.90225 R7 2.84142 -0.00078 -0.00007 0.00020 0.00013 2.84155 R8 2.90120 0.00242 -0.00013 0.00271 0.00258 2.90378 R9 2.11319 0.00007 0.00000 0.00085 0.00085 2.11403 R10 2.89891 0.00196 -0.00009 0.00182 0.00173 2.90064 R11 2.06575 -0.00004 -0.00001 -0.00016 -0.00016 2.06559 R12 2.11573 0.00059 -0.00001 0.00106 0.00105 2.11678 R13 2.92213 0.00238 -0.00004 0.00358 0.00354 2.92567 R14 2.85612 0.00028 -0.00004 0.00072 0.00068 2.85680 R15 2.11484 0.00085 0.00000 0.00258 0.00258 2.11742 R16 2.85764 0.00024 -0.00010 -0.00020 -0.00030 2.85734 R17 2.12324 -0.00180 0.00000 -0.00288 -0.00288 2.12036 R18 2.11428 0.00021 0.00000 0.00030 0.00030 2.11458 R19 2.88131 0.00133 0.00003 0.00322 0.00326 2.88457 R20 2.11962 -0.00033 0.00001 -0.00001 0.00000 2.11962 R21 2.11292 0.00039 -0.00001 0.00042 0.00041 2.11333 R22 2.30690 -0.00199 0.00000 -0.00124 -0.00123 2.30567 R23 2.64362 -0.00036 -0.00001 -0.00016 -0.00017 2.64345 R24 2.30739 -0.00241 -0.00005 -0.00191 -0.00196 2.30543 R25 2.64318 -0.00097 -0.00002 -0.00048 -0.00051 2.64268 A1 1.99435 0.00033 0.00003 0.00097 0.00100 1.99535 A2 2.09072 -0.00058 -0.00003 -0.00167 -0.00170 2.08902 A3 2.19808 0.00024 0.00000 0.00071 0.00071 2.19879 A4 1.86658 -0.00088 -0.00006 -0.00502 -0.00506 1.86152 A5 1.96033 0.00036 -0.00004 -0.00021 -0.00025 1.96008 A6 1.88188 -0.00060 0.00005 -0.00211 -0.00205 1.87983 A7 1.92660 -0.00019 0.00004 0.00116 0.00119 1.92779 A8 1.88767 0.00162 -0.00004 0.00618 0.00612 1.89379 A9 1.93772 -0.00028 0.00004 0.00004 0.00007 1.93779 A10 1.86847 -0.00057 -0.00004 -0.00302 -0.00305 1.86541 A11 1.96963 0.00026 0.00004 0.00059 0.00063 1.97026 A12 1.88061 -0.00124 -0.00007 -0.00459 -0.00465 1.87597 A13 1.92261 -0.00025 0.00000 -0.00020 -0.00022 1.92240 A14 1.88526 0.00172 0.00005 0.00549 0.00552 1.89078 A15 1.93404 0.00012 0.00002 0.00176 0.00178 1.93582 A16 1.99093 0.00037 0.00000 0.00138 0.00137 1.99230 A17 2.19967 0.00015 0.00000 -0.00016 -0.00015 2.19952 A18 2.09245 -0.00051 0.00000 -0.00123 -0.00123 2.09122 A19 1.92233 -0.00080 0.00000 -0.00278 -0.00277 1.91956 A20 1.90591 0.00060 -0.00001 0.00158 0.00156 1.90747 A21 1.96902 0.00080 0.00002 0.00514 0.00517 1.97418 A22 1.94765 0.00024 0.00003 0.00086 0.00089 1.94854 A23 1.89930 -0.00005 -0.00005 -0.00326 -0.00331 1.89599 A24 1.81800 -0.00075 0.00000 -0.00135 -0.00134 1.81666 A25 1.91870 -0.00115 0.00006 -0.00109 -0.00103 1.91767 A26 1.91706 0.00013 -0.00003 -0.00074 -0.00077 1.91629 A27 1.95669 0.00154 -0.00003 0.00479 0.00475 1.96145 A28 1.93995 0.00059 -0.00003 0.00169 0.00166 1.94161 A29 1.81618 -0.00006 0.00002 0.00034 0.00036 1.81654 A30 1.91363 -0.00105 0.00002 -0.00488 -0.00486 1.90877 A31 1.90480 0.00044 0.00000 0.00196 0.00197 1.90676 A32 1.90211 0.00016 -0.00006 -0.00107 -0.00113 1.90098 A33 1.91925 -0.00017 0.00001 -0.00016 -0.00015 1.91910 A34 1.88308 -0.00036 0.00003 -0.00071 -0.00068 1.88239 A35 1.93055 -0.00034 0.00003 -0.00061 -0.00058 1.92996 A36 1.92342 0.00029 -0.00001 0.00059 0.00058 1.92400 A37 1.92078 0.00013 0.00000 0.00089 0.00089 1.92166 A38 1.90393 0.00028 -0.00004 0.00142 0.00138 1.90530 A39 1.90790 -0.00039 0.00002 0.00008 0.00010 1.90801 A40 1.92322 -0.00013 0.00000 0.00118 0.00118 1.92440 A41 1.92662 0.00026 0.00002 -0.00026 -0.00024 1.92638 A42 1.88079 -0.00016 -0.00001 -0.00337 -0.00338 1.87741 A43 2.32403 0.00009 -0.00001 -0.00063 -0.00069 2.32333 A44 1.93958 0.00012 -0.00002 0.00027 0.00022 1.93980 A45 2.01957 -0.00022 0.00004 0.00031 0.00029 2.01987 A46 2.31957 0.00107 -0.00001 0.00268 0.00260 2.32217 A47 1.93995 -0.00017 0.00000 -0.00046 -0.00049 1.93946 A48 2.02366 -0.00091 0.00002 -0.00218 -0.00223 2.02143 A49 1.91017 0.00086 0.00000 0.00097 0.00100 1.91116 D1 -1.01930 -0.00073 -0.00009 -0.00616 -0.00624 -1.02554 D2 -3.13548 -0.00012 -0.00008 -0.00413 -0.00421 -3.13969 D3 1.00725 0.00041 -0.00014 -0.00258 -0.00271 1.00454 D4 2.13078 -0.00057 -0.00002 -0.00692 -0.00693 2.12385 D5 0.01460 0.00003 -0.00001 -0.00489 -0.00489 0.00971 D6 -2.12585 0.00057 -0.00007 -0.00333 -0.00340 -2.12925 D7 -0.01243 0.00032 0.00013 0.00591 0.00605 -0.00637 D8 -3.13576 0.00025 0.00008 0.00671 0.00680 -3.12896 D9 3.12007 0.00014 0.00005 0.00671 0.00677 3.12684 D10 -0.00326 0.00007 0.00001 0.00751 0.00752 0.00425 D11 -1.15938 0.00021 -0.00006 0.00239 0.00233 -1.15705 D12 0.98516 0.00038 -0.00002 0.00269 0.00266 0.98782 D13 2.99780 0.00029 -0.00001 0.00503 0.00502 3.00283 D14 0.97802 -0.00002 -0.00011 -0.00036 -0.00048 0.97754 D15 3.12256 0.00015 -0.00008 -0.00006 -0.00014 3.12242 D16 -1.14798 0.00006 -0.00007 0.00228 0.00222 -1.14576 D17 3.10110 0.00055 -0.00006 0.00433 0.00428 3.10538 D18 -1.03755 0.00072 -0.00003 0.00464 0.00462 -1.03293 D19 0.97510 0.00064 -0.00002 0.00698 0.00698 0.98208 D20 -0.94401 -0.00012 0.00014 -0.00190 -0.00175 -0.94576 D21 -3.05596 -0.00022 0.00017 -0.00481 -0.00464 -3.06060 D22 1.17469 0.00004 0.00019 -0.00161 -0.00142 1.17326 D23 1.06870 -0.00063 0.00008 -0.00570 -0.00562 1.06308 D24 -1.04325 -0.00073 0.00011 -0.00861 -0.00850 -1.05175 D25 -3.09579 -0.00047 0.00013 -0.00541 -0.00529 -3.10108 D26 -3.09828 0.00001 0.00013 -0.00024 -0.00010 -3.09838 D27 1.07296 -0.00009 0.00016 -0.00315 -0.00299 1.06997 D28 -0.97959 0.00017 0.00018 0.00005 0.00023 -0.97936 D29 1.02578 0.00056 -0.00011 -0.00251 -0.00261 1.02317 D30 -2.13284 0.00063 -0.00006 -0.00324 -0.00330 -2.13614 D31 -3.13924 0.00002 -0.00011 -0.00445 -0.00457 3.13938 D32 -0.01468 0.00009 -0.00007 -0.00518 -0.00525 -0.01993 D33 -0.99830 -0.00053 -0.00011 -0.00507 -0.00519 -1.00348 D34 2.12626 -0.00046 -0.00007 -0.00581 -0.00587 2.12039 D35 -0.95995 -0.00005 -0.00001 0.00066 0.00065 -0.95930 D36 1.17997 0.00002 -0.00003 0.00157 0.00154 1.18150 D37 -2.97109 -0.00017 -0.00005 -0.00192 -0.00197 -2.97307 D38 -3.10753 0.00015 -0.00004 0.00199 0.00195 -3.10558 D39 -0.96762 0.00022 -0.00006 0.00289 0.00284 -0.96478 D40 1.16451 0.00002 -0.00008 -0.00059 -0.00068 1.16384 D41 1.06104 -0.00093 -0.00009 -0.00348 -0.00357 1.05746 D42 -3.08223 -0.00086 -0.00011 -0.00258 -0.00269 -3.08492 D43 -0.95010 -0.00105 -0.00013 -0.00606 -0.00620 -0.95630 D44 3.09412 0.00002 0.00015 -0.00034 -0.00019 3.09393 D45 -1.13659 -0.00008 0.00015 -0.00069 -0.00054 -1.13713 D46 0.97352 0.00027 0.00011 -0.00074 -0.00063 0.97289 D47 1.08109 0.00045 0.00021 0.00275 0.00296 1.08405 D48 3.13357 0.00036 0.00021 0.00239 0.00261 3.13618 D49 -1.03951 0.00070 0.00017 0.00235 0.00252 -1.03699 D50 -1.02641 -0.00041 0.00017 -0.00156 -0.00139 -1.02780 D51 1.02607 -0.00051 0.00018 -0.00191 -0.00174 1.02432 D52 3.13618 -0.00016 0.00013 -0.00196 -0.00184 3.13434 D53 -0.01968 -0.00009 0.00005 -0.00031 -0.00026 -0.01994 D54 -2.14602 0.00013 0.00007 0.00024 0.00031 -2.14571 D55 2.07883 0.00111 0.00005 0.00497 0.00502 2.08385 D56 2.10967 -0.00054 0.00007 -0.00217 -0.00210 2.10757 D57 -0.01666 -0.00032 0.00008 -0.00162 -0.00154 -0.01820 D58 -2.07500 0.00067 0.00006 0.00311 0.00317 -2.07183 D59 -2.12727 -0.00091 0.00003 -0.00638 -0.00635 -2.13362 D60 2.02958 -0.00069 0.00004 -0.00583 -0.00578 2.02380 D61 -0.02876 0.00029 0.00002 -0.00110 -0.00107 -0.02984 D62 1.08927 -0.00018 -0.00077 0.01254 0.01177 1.10104 D63 -2.05575 -0.00103 0.00009 -0.00667 -0.00658 -2.06233 D64 -1.04967 0.00033 -0.00075 0.01496 0.01421 -1.03546 D65 2.08849 -0.00051 0.00011 -0.00425 -0.00413 2.08436 D66 -3.12911 0.00048 -0.00077 0.01624 0.01547 -3.11364 D67 0.00905 -0.00036 0.00010 -0.00297 -0.00287 0.00618 D68 -1.02541 -0.00087 -0.00073 -0.01335 -0.01409 -1.03950 D69 2.11378 -0.00076 -0.00007 0.00622 0.00615 2.11993 D70 -3.09811 -0.00025 -0.00080 -0.01469 -0.01550 -3.11361 D71 0.04109 -0.00014 -0.00014 0.00488 0.00473 0.04582 D72 1.10867 -0.00040 -0.00078 -0.01449 -0.01529 1.09338 D73 -2.03532 -0.00029 -0.00013 0.00508 0.00495 -2.03037 D74 -0.01984 -0.00028 -0.00014 0.00178 0.00163 -0.01821 D75 2.08051 0.00007 -0.00019 0.00486 0.00467 2.08517 D76 -2.12731 -0.00004 -0.00019 0.00127 0.00108 -2.12623 D77 -2.12498 -0.00049 -0.00017 -0.00018 -0.00035 -2.12533 D78 -0.02464 -0.00014 -0.00022 0.00291 0.00269 -0.02195 D79 2.05073 -0.00026 -0.00022 -0.00068 -0.00090 2.04983 D80 2.07741 -0.00001 -0.00022 0.00072 0.00050 2.07791 D81 -2.10543 0.00034 -0.00027 0.00380 0.00353 -2.10190 D82 -0.03007 0.00022 -0.00027 0.00021 -0.00005 -0.03012 D83 0.01679 0.00030 -0.00019 0.00621 0.00602 0.02280 D84 -3.12758 -0.00039 0.00051 -0.00935 -0.00885 -3.13643 D85 -0.03705 -0.00010 0.00021 -0.00699 -0.00678 -0.04383 D86 3.10259 -0.00001 0.00074 0.00896 0.00965 3.11225 Item Value Threshold Converged? Maximum Force 0.002424 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.049453 0.001800 NO RMS Displacement 0.008724 0.001200 NO Predicted change in Energy=-1.161511D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844867 -0.000741 0.176259 2 6 0 -1.434794 0.367405 -0.191925 3 6 0 -3.024353 2.381595 0.061446 4 6 0 -3.675425 1.048086 0.304187 5 1 0 -3.109714 -1.051106 0.322005 6 1 0 -4.733164 1.001077 0.575787 7 6 0 -1.511876 1.127920 -1.524841 8 1 0 -1.860067 0.440759 -2.338049 9 6 0 -2.453476 2.346391 -1.364755 10 1 0 -3.291213 2.312586 -2.108095 11 1 0 -3.734585 3.238935 0.171101 12 1 0 -0.774245 -0.529309 -0.291302 13 6 0 -1.854415 2.509787 1.046786 14 1 0 -1.315337 3.475443 0.857338 15 1 0 -2.259919 2.542051 2.089213 16 6 0 -0.905483 1.325028 0.885799 17 1 0 0.115923 1.682749 0.591055 18 1 0 -0.803787 0.773400 1.853278 19 6 0 -0.190906 1.735574 -1.938606 20 8 0 0.894227 1.256628 -2.224537 21 6 0 -1.568670 3.536363 -1.660306 22 8 0 -1.764851 4.740466 -1.660252 23 8 0 -0.279910 3.129249 -2.019471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503130 0.000000 3 C 2.391846 2.578344 0.000000 4 C 1.343961 2.393717 1.503684 0.000000 5 H 1.093001 2.254253 3.443634 2.174156 0.000000 6 H 2.174610 3.445311 2.256195 1.093064 2.628963 7 C 2.438132 1.536552 2.524994 2.834196 3.272932 8 H 2.736147 2.189084 3.298481 3.262787 3.295932 9 C 2.834950 2.515876 1.536616 2.442155 3.849518 10 H 3.281613 3.301777 2.186981 2.750579 4.153643 11 H 3.359632 3.696825 1.118698 2.195685 4.337936 12 H 2.187573 1.118166 3.696049 3.355537 2.470392 13 C 2.835765 2.510037 1.534954 2.450327 3.844612 14 H 3.858392 3.282548 2.179606 3.430459 4.898572 15 H 3.235329 3.257838 2.173004 2.724318 4.093404 16 C 2.454042 1.535806 2.507091 2.843862 3.289758 17 H 3.431104 2.178970 3.260399 3.854790 4.236872 18 H 2.752762 2.178499 3.275343 3.274362 3.315256 19 C 3.811949 2.543627 3.527885 4.200551 4.625514 20 O 4.617968 3.216608 4.674028 5.226821 5.276557 21 C 4.184825 3.495191 2.533166 3.806464 5.229650 22 O 5.197909 4.624779 3.180386 4.598150 6.267400 23 O 4.604028 3.507344 3.524368 4.610873 5.564680 6 7 8 9 10 6 H 0.000000 7 C 3.847782 0.000000 8 H 4.130264 1.120149 0.000000 9 C 3.282156 1.548196 2.220555 0.000000 10 H 3.317002 2.215775 2.367444 1.120491 0.000000 11 H 2.483736 3.503290 4.199933 2.190144 2.499888 12 H 4.332086 2.193656 2.511815 3.498824 4.208590 13 C 3.284090 2.939414 3.967117 2.490202 3.472254 14 H 4.228865 3.350264 4.440330 2.740040 3.748349 15 H 3.283596 3.952307 4.916906 3.464917 4.328235 16 C 3.853855 2.493542 3.476544 2.916241 3.953528 17 H 4.896790 2.726642 3.745227 3.296578 4.392115 18 H 4.138095 3.469693 4.335159 3.943541 4.924313 19 C 5.243450 1.511755 2.149929 2.412804 3.158096 20 O 6.290839 2.509078 2.874833 3.624076 4.318161 21 C 4.630530 2.412917 3.182296 1.512040 2.159931 22 O 5.271981 3.623923 4.353843 2.508609 2.902576 23 O 5.576375 2.401607 3.134703 2.401231 3.121336 11 12 13 14 15 11 H 0.000000 12 H 4.814259 0.000000 13 C 2.198526 3.491898 0.000000 14 H 2.525790 4.201213 1.122045 0.000000 15 H 2.517824 4.160209 1.118986 1.811345 0.000000 16 C 3.489649 2.200308 1.526448 2.189309 2.182625 17 H 4.174265 2.542470 2.184929 2.309364 2.937262 18 H 4.183080 2.509412 2.183871 2.924828 2.303067 19 C 4.389603 2.860697 3.504174 3.479769 4.599408 20 O 5.576246 3.116210 4.452751 4.393549 5.496308 21 C 2.851965 4.362908 2.909270 2.531091 3.940225 22 O 3.080308 5.534063 3.508846 2.853175 4.374541 23 O 4.092117 4.076270 3.502104 3.077010 4.598535 16 17 18 19 20 16 C 0.000000 17 H 1.121655 0.000000 18 H 1.118325 1.807205 0.000000 19 C 2.942182 2.548748 3.959771 0.000000 20 O 3.594138 2.952100 4.443573 1.220107 0.000000 21 C 3.436927 3.367842 4.534786 2.284409 3.403147 22 O 4.345815 4.237372 5.385736 3.403551 4.418851 23 O 3.476658 3.010629 4.563185 1.398853 2.219765 21 22 23 21 C 0.000000 22 O 1.219980 0.000000 23 O 1.398443 2.220385 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330925 -0.738279 -0.623014 2 6 0 -1.092020 -1.307004 0.010283 3 6 0 -1.151220 1.269215 -0.076031 4 6 0 -2.360847 0.604432 -0.672631 5 1 0 -3.111024 -1.411864 -0.986854 6 1 0 -3.170824 1.214755 -1.080347 7 6 0 0.098912 -0.796232 -0.815419 8 1 0 0.065982 -1.233907 -1.845997 9 6 0 0.070347 0.751289 -0.851089 10 1 0 0.041173 1.132690 -1.904266 11 1 0 -1.197066 2.385646 -0.130483 12 1 0 -1.101526 -2.424915 0.032204 13 6 0 -1.035710 0.795904 1.379551 14 1 0 -0.111871 1.236282 1.839524 15 1 0 -1.918435 1.172840 1.954743 16 6 0 -0.985192 -0.728903 1.429116 17 1 0 -0.023640 -1.070738 1.894600 18 1 0 -1.822904 -1.126080 2.054527 19 6 0 1.436916 -1.125307 -0.193441 20 8 0 2.004635 -2.176015 0.056297 21 6 0 1.376150 1.158256 -0.206478 22 8 0 1.874278 2.240912 0.054437 23 8 0 2.145046 0.038234 0.125174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2968661 0.9069781 0.6763743 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.6558426481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\3_exo_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000048 0.002553 0.000836 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159793759166 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9966 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 -0.000746380 -0.000173321 -0.000028518 2 6 0.000695676 -0.000380479 0.000087018 3 6 -0.000103454 0.000118318 -0.000561691 4 6 0.000116492 0.000283950 0.000327016 5 1 0.000067889 -0.000210644 0.000048658 6 1 -0.000076743 0.000195468 -0.000118891 7 6 0.000948299 0.000533864 0.000384154 8 1 -0.000649949 -0.000279585 0.000080298 9 6 0.000012674 0.000812106 0.000443963 10 1 0.000153189 0.000419897 -0.000162213 11 1 0.000006453 -0.000523647 0.000226167 12 1 0.000481684 0.000301235 -0.000037925 13 6 0.000227844 -0.000507822 0.000233534 14 1 -0.000231316 -0.000934173 0.000585083 15 1 0.000260391 0.000385323 0.000175675 16 6 0.000197566 0.000803596 -0.000679123 17 1 -0.000328521 -0.000235170 0.000272881 18 1 -0.000221249 -0.000347784 0.000141705 19 6 0.000555215 -0.000238093 -0.000155663 20 8 -0.000436348 0.000361159 0.000192032 21 6 -0.000874213 0.000156549 -0.001832750 22 8 0.000340241 -0.000038354 -0.000271496 23 8 -0.000395442 -0.000502395 0.000650085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001832750 RMS 0.000463402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013889 RMS 0.000307642 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 7 8 9 10 11 DE= -1.45D-04 DEPred=-1.16D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 5.52D-02 DXNew= 4.2283D+00 1.6549D-01 Trust test= 1.25D+00 RLast= 5.52D-02 DXMaxT set to 2.51D+00 ITU= 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00439 0.00525 0.00623 0.00962 0.01253 Eigenvalues --- 0.01702 0.01921 0.02047 0.03004 0.03062 Eigenvalues --- 0.03292 0.03978 0.04464 0.04653 0.04767 Eigenvalues --- 0.04981 0.05081 0.05173 0.05314 0.05484 Eigenvalues --- 0.05860 0.06484 0.07566 0.07845 0.07881 Eigenvalues --- 0.08116 0.08698 0.08812 0.09555 0.10597 Eigenvalues --- 0.12290 0.15710 0.15973 0.16027 0.19111 Eigenvalues --- 0.21663 0.22784 0.24494 0.24926 0.26187 Eigenvalues --- 0.26336 0.27081 0.28151 0.29263 0.29501 Eigenvalues --- 0.30545 0.31596 0.34935 0.36406 0.36948 Eigenvalues --- 0.37172 0.37217 0.37225 0.37230 0.37232 Eigenvalues --- 0.37256 0.37381 0.38074 0.43742 0.52452 Eigenvalues --- 0.53959 0.84043 1.01022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-3.90771170D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34188 -0.34188 Iteration 1 RMS(Cart)= 0.01244544 RMS(Int)= 0.00009241 Iteration 2 RMS(Cart)= 0.00012217 RMS(Int)= 0.00001550 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84050 0.00060 -0.00138 0.00368 0.00231 2.84281 R2 2.53972 0.00003 0.00050 0.00072 0.00123 2.54095 R3 2.06547 0.00019 -0.00019 0.00040 0.00021 2.06568 R4 2.90366 0.00006 0.00003 -0.00217 -0.00213 2.90153 R5 2.11303 0.00005 0.00006 -0.00006 0.00000 2.11303 R6 2.90225 -0.00041 0.00011 -0.00320 -0.00310 2.89915 R7 2.84155 -0.00025 0.00004 0.00066 0.00071 2.84226 R8 2.90378 0.00079 0.00088 -0.00351 -0.00263 2.90115 R9 2.11403 -0.00038 0.00029 -0.00110 -0.00081 2.11322 R10 2.90064 0.00078 0.00059 -0.00152 -0.00092 2.89972 R11 2.06559 0.00004 -0.00006 -0.00007 -0.00012 2.06547 R12 2.11678 0.00032 0.00036 0.00037 0.00072 2.11750 R13 2.92567 0.00078 0.00121 -0.00136 -0.00018 2.92548 R14 2.85680 -0.00017 0.00023 -0.00196 -0.00172 2.85508 R15 2.11742 -0.00002 0.00088 0.00013 0.00101 2.11843 R16 2.85734 -0.00009 -0.00010 -0.00355 -0.00368 2.85367 R17 2.12036 -0.00101 -0.00099 -0.00218 -0.00316 2.11720 R18 2.11458 0.00008 0.00010 0.00003 0.00013 2.11470 R19 2.88457 -0.00030 0.00111 -0.00225 -0.00114 2.88343 R20 2.11962 -0.00045 0.00000 -0.00094 -0.00094 2.11868 R21 2.11333 0.00027 0.00014 0.00005 0.00019 2.11352 R22 2.30567 -0.00057 -0.00042 -0.00040 -0.00082 2.30485 R23 2.64345 -0.00047 -0.00006 -0.00180 -0.00183 2.64162 R24 2.30543 -0.00009 -0.00067 -0.00052 -0.00119 2.30424 R25 2.64268 -0.00041 -0.00017 -0.00036 -0.00051 2.64216 A1 1.99535 -0.00016 0.00034 -0.00074 -0.00043 1.99492 A2 2.08902 -0.00004 -0.00058 0.00027 -0.00030 2.08872 A3 2.19879 0.00019 0.00024 0.00045 0.00070 2.19948 A4 1.86152 -0.00027 -0.00173 -0.00036 -0.00211 1.85941 A5 1.96008 0.00024 -0.00009 0.00350 0.00342 1.96350 A6 1.87983 -0.00021 -0.00070 0.00031 -0.00038 1.87945 A7 1.92779 -0.00011 0.00041 -0.00023 0.00018 1.92798 A8 1.89379 0.00051 0.00209 -0.00129 0.00079 1.89458 A9 1.93779 -0.00015 0.00002 -0.00198 -0.00197 1.93582 A10 1.86541 0.00009 -0.00104 -0.00123 -0.00229 1.86312 A11 1.97026 -0.00015 0.00022 -0.00148 -0.00126 1.96901 A12 1.87597 -0.00049 -0.00159 -0.00091 -0.00249 1.87348 A13 1.92240 -0.00011 -0.00007 0.00076 0.00069 1.92309 A14 1.89078 0.00053 0.00189 0.00306 0.00494 1.89572 A15 1.93582 0.00016 0.00061 -0.00007 0.00052 1.93634 A16 1.99230 0.00018 0.00047 -0.00054 -0.00010 1.99220 A17 2.19952 0.00012 -0.00005 0.00103 0.00099 2.20051 A18 2.09122 -0.00030 -0.00042 -0.00041 -0.00082 2.09040 A19 1.91956 -0.00046 -0.00095 -0.00303 -0.00399 1.91557 A20 1.90747 0.00036 0.00053 0.00223 0.00275 1.91022 A21 1.97418 0.00019 0.00177 0.00040 0.00220 1.97638 A22 1.94854 0.00000 0.00030 -0.00325 -0.00294 1.94560 A23 1.89599 0.00013 -0.00113 0.00296 0.00184 1.89784 A24 1.81666 -0.00021 -0.00046 0.00082 0.00032 1.81697 A25 1.91767 -0.00066 -0.00035 -0.00122 -0.00161 1.91606 A26 1.91629 0.00012 -0.00026 -0.00068 -0.00094 1.91536 A27 1.96145 0.00093 0.00162 0.00697 0.00865 1.97009 A28 1.94161 0.00030 0.00057 -0.00060 -0.00002 1.94159 A29 1.81654 -0.00002 0.00012 0.00061 0.00068 1.81722 A30 1.90877 -0.00067 -0.00166 -0.00501 -0.00666 1.90211 A31 1.90676 0.00025 0.00067 0.00111 0.00179 1.90855 A32 1.90098 0.00013 -0.00039 0.00035 -0.00004 1.90094 A33 1.91910 0.00001 -0.00005 0.00141 0.00135 1.92045 A34 1.88239 -0.00021 -0.00023 -0.00105 -0.00129 1.88110 A35 1.92996 -0.00028 -0.00020 -0.00177 -0.00198 1.92799 A36 1.92400 0.00010 0.00020 -0.00005 0.00016 1.92416 A37 1.92166 0.00014 0.00030 -0.00027 0.00002 1.92168 A38 1.90530 0.00010 0.00047 0.00042 0.00088 1.90619 A39 1.90801 -0.00032 0.00003 -0.00141 -0.00137 1.90663 A40 1.92440 -0.00007 0.00040 0.00149 0.00189 1.92629 A41 1.92638 0.00009 -0.00008 -0.00049 -0.00056 1.92582 A42 1.87741 0.00004 -0.00115 0.00027 -0.00089 1.87653 A43 2.32333 0.00019 -0.00024 0.00072 0.00049 2.32382 A44 1.93980 -0.00005 0.00008 -0.00126 -0.00123 1.93858 A45 2.01987 -0.00015 0.00010 0.00059 0.00069 2.02056 A46 2.32217 0.00056 0.00089 0.00128 0.00218 2.32436 A47 1.93946 -0.00022 -0.00017 -0.00042 -0.00067 1.93879 A48 2.02143 -0.00033 -0.00076 -0.00084 -0.00159 2.01984 A49 1.91116 0.00052 0.00034 0.00133 0.00165 1.91281 D1 -1.02554 -0.00020 -0.00213 -0.00254 -0.00467 -1.03021 D2 -3.13969 -0.00003 -0.00144 -0.00411 -0.00554 3.13796 D3 1.00454 0.00016 -0.00093 -0.00407 -0.00500 0.99954 D4 2.12385 -0.00012 -0.00237 0.00059 -0.00177 2.12208 D5 0.00971 0.00005 -0.00167 -0.00097 -0.00264 0.00706 D6 -2.12925 0.00024 -0.00116 -0.00094 -0.00210 -2.13135 D7 -0.00637 0.00014 0.00207 0.00740 0.00948 0.00310 D8 -3.12896 0.00011 0.00232 0.00228 0.00460 -3.12436 D9 3.12684 0.00006 0.00232 0.00404 0.00636 3.13320 D10 0.00425 0.00003 0.00257 -0.00109 0.00148 0.00574 D11 -1.15705 0.00016 0.00080 -0.00350 -0.00270 -1.15976 D12 0.98782 0.00011 0.00091 -0.00806 -0.00715 0.98066 D13 3.00283 0.00020 0.00172 -0.00539 -0.00369 2.99913 D14 0.97754 0.00022 -0.00016 0.00041 0.00025 0.97779 D15 3.12242 0.00016 -0.00005 -0.00416 -0.00421 3.11821 D16 -1.14576 0.00025 0.00076 -0.00148 -0.00075 -1.14650 D17 3.10538 0.00029 0.00146 -0.00303 -0.00156 3.10382 D18 -1.03293 0.00024 0.00158 -0.00759 -0.00601 -1.03894 D19 0.98208 0.00033 0.00239 -0.00492 -0.00255 0.97953 D20 -0.94576 0.00001 -0.00060 -0.00298 -0.00358 -0.94934 D21 -3.06060 -0.00007 -0.00159 -0.00491 -0.00649 -3.06708 D22 1.17326 0.00000 -0.00049 -0.00466 -0.00514 1.16812 D23 1.06308 -0.00015 -0.00192 -0.00390 -0.00584 1.05724 D24 -1.05175 -0.00023 -0.00291 -0.00583 -0.00875 -1.06051 D25 -3.10108 -0.00015 -0.00181 -0.00559 -0.00741 -3.10849 D26 -3.09838 -0.00005 -0.00003 -0.00629 -0.00633 -3.10471 D27 1.06997 -0.00013 -0.00102 -0.00822 -0.00924 1.06073 D28 -0.97936 -0.00005 0.00008 -0.00797 -0.00790 -0.98725 D29 1.02317 0.00029 -0.00089 -0.00153 -0.00243 1.02074 D30 -2.13614 0.00032 -0.00113 0.00326 0.00213 -2.13401 D31 3.13938 0.00011 -0.00156 -0.00233 -0.00389 3.13549 D32 -0.01993 0.00015 -0.00180 0.00246 0.00067 -0.01926 D33 -1.00348 -0.00013 -0.00177 -0.00401 -0.00578 -1.00927 D34 2.12039 -0.00010 -0.00201 0.00078 -0.00123 2.11917 D35 -0.95930 -0.00016 0.00022 -0.01031 -0.01008 -0.96938 D36 1.18150 -0.00014 0.00053 -0.01232 -0.01178 1.16972 D37 -2.97307 -0.00027 -0.00068 -0.01445 -0.01508 -2.98815 D38 -3.10558 0.00004 0.00067 -0.00817 -0.00751 -3.11309 D39 -0.96478 0.00006 0.00097 -0.01018 -0.00921 -0.97399 D40 1.16384 -0.00008 -0.00023 -0.01231 -0.01251 1.15133 D41 1.05746 -0.00042 -0.00122 -0.01049 -0.01172 1.04575 D42 -3.08492 -0.00040 -0.00092 -0.01250 -0.01342 -3.09834 D43 -0.95630 -0.00054 -0.00212 -0.01463 -0.01672 -0.97302 D44 3.09393 0.00016 -0.00007 -0.00220 -0.00227 3.09166 D45 -1.13713 0.00013 -0.00019 -0.00263 -0.00283 -1.13996 D46 0.97289 0.00034 -0.00022 -0.00161 -0.00182 0.97107 D47 1.08405 0.00004 0.00101 -0.00183 -0.00079 1.08326 D48 3.13618 0.00000 0.00089 -0.00226 -0.00135 3.13483 D49 -1.03699 0.00021 0.00086 -0.00124 -0.00034 -1.03733 D50 -1.02780 -0.00027 -0.00048 -0.00470 -0.00517 -1.03297 D51 1.02432 -0.00030 -0.00060 -0.00513 -0.00573 1.01860 D52 3.13434 -0.00009 -0.00063 -0.00410 -0.00472 3.12962 D53 -0.01994 -0.00008 -0.00009 0.01255 0.01248 -0.00747 D54 -2.14571 0.00001 0.00011 0.01465 0.01476 -2.13094 D55 2.08385 0.00067 0.00172 0.02049 0.02223 2.10608 D56 2.10757 -0.00041 -0.00072 0.00811 0.00739 2.11496 D57 -0.01820 -0.00031 -0.00053 0.01020 0.00968 -0.00852 D58 -2.07183 0.00034 0.00109 0.01605 0.01715 -2.05468 D59 -2.13362 -0.00038 -0.00217 0.01050 0.00833 -2.12530 D60 2.02380 -0.00028 -0.00198 0.01259 0.01061 2.03441 D61 -0.02984 0.00037 -0.00037 0.01844 0.01808 -0.01175 D62 1.10104 -0.00037 0.00402 -0.01627 -0.01224 1.08880 D63 -2.06233 -0.00064 -0.00225 -0.01281 -0.01504 -2.07736 D64 -1.03546 0.00000 0.00486 -0.01480 -0.00994 -1.04541 D65 2.08436 -0.00027 -0.00141 -0.01134 -0.01275 2.07162 D66 -3.11364 0.00004 0.00529 -0.01287 -0.00759 -3.12123 D67 0.00618 -0.00023 -0.00098 -0.00941 -0.01039 -0.00421 D68 -1.03950 -0.00033 -0.00482 -0.01866 -0.02349 -1.06299 D69 2.11993 -0.00076 0.00210 -0.02030 -0.01820 2.10174 D70 -3.11361 0.00000 -0.00530 -0.02115 -0.02645 -3.14006 D71 0.04582 -0.00043 0.00162 -0.02278 -0.02116 0.02466 D72 1.09338 -0.00002 -0.00523 -0.01837 -0.02360 1.06978 D73 -2.03037 -0.00044 0.00169 -0.02001 -0.01831 -2.04868 D74 -0.01821 -0.00019 0.00056 0.00470 0.00526 -0.01294 D75 2.08517 -0.00001 0.00160 0.00600 0.00759 2.09276 D76 -2.12623 0.00006 0.00037 0.00696 0.00733 -2.11890 D77 -2.12533 -0.00033 -0.00012 0.00354 0.00343 -2.12190 D78 -0.02195 -0.00015 0.00092 0.00484 0.00576 -0.01619 D79 2.04983 -0.00008 -0.00031 0.00580 0.00549 2.05533 D80 2.07791 0.00005 0.00017 0.00600 0.00618 2.08408 D81 -2.10190 0.00023 0.00121 0.00730 0.00851 -2.09340 D82 -0.03012 0.00030 -0.00002 0.00826 0.00824 -0.02188 D83 0.02280 -0.00002 0.00206 -0.00472 -0.00266 0.02014 D84 -3.13643 -0.00024 -0.00303 -0.00191 -0.00493 -3.14135 D85 -0.04383 0.00029 -0.00232 0.01771 0.01540 -0.02843 D86 3.11225 -0.00007 0.00330 0.01636 0.01964 3.13189 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.099426 0.001800 NO RMS Displacement 0.012443 0.001200 NO Predicted change in Energy=-7.265502D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.847602 0.000711 0.170327 2 6 0 -1.434084 0.366094 -0.192350 3 6 0 -3.017988 2.384940 0.065172 4 6 0 -3.673464 1.052984 0.306910 5 1 0 -3.116640 -1.049769 0.308194 6 1 0 -4.730880 1.010117 0.580189 7 6 0 -1.507979 1.132883 -1.520544 8 1 0 -1.854777 0.446354 -2.335406 9 6 0 -2.454099 2.347962 -1.362264 10 1 0 -3.296172 2.306062 -2.101085 11 1 0 -3.725641 3.243391 0.178378 12 1 0 -0.773241 -0.530086 -0.294548 13 6 0 -1.848225 2.504701 1.051019 14 1 0 -1.302380 3.465173 0.864520 15 1 0 -2.254248 2.539227 2.093244 16 6 0 -0.905647 1.315572 0.890659 17 1 0 0.120193 1.666502 0.605195 18 1 0 -0.814373 0.758822 1.856358 19 6 0 -0.188532 1.744502 -1.929975 20 8 0 0.900543 1.270184 -2.206642 21 6 0 -1.580977 3.538484 -1.679601 22 8 0 -1.787933 4.739685 -1.712866 23 8 0 -0.286760 3.135840 -2.022769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504351 0.000000 3 C 2.392621 2.578916 0.000000 4 C 1.344612 2.394973 1.504059 0.000000 5 H 1.093113 2.255262 3.444709 2.175230 0.000000 6 H 2.175689 3.446802 2.255965 1.093000 2.631137 7 C 2.436277 1.535423 2.522354 2.834659 3.270480 8 H 2.731849 2.185432 3.297568 3.264576 3.289271 9 C 2.830771 2.517325 1.535224 2.439253 3.843691 10 H 3.267288 3.297592 2.185470 2.740619 4.135028 11 H 3.359463 3.696959 1.118269 2.194795 4.338082 12 H 2.191080 1.118167 3.696710 3.358445 2.474851 13 C 2.836254 2.508210 1.534465 2.447994 3.846417 14 H 3.856438 3.276982 2.179259 3.428064 4.897524 15 H 3.239405 3.258698 2.172597 2.722882 4.100124 16 C 2.453351 1.534165 2.507382 2.840867 3.289771 17 H 3.431003 2.177824 3.264347 3.854505 4.235968 18 H 2.747991 2.176116 3.272388 3.265229 3.311834 19 C 3.810870 2.543767 3.520880 4.198404 4.625058 20 O 4.616290 3.213290 4.664623 5.223663 5.276773 21 C 4.188366 3.506786 2.537696 3.808206 5.230837 22 O 5.208376 4.643863 3.196760 4.607220 6.274386 23 O 4.603978 3.512589 3.518942 4.608194 5.564255 6 7 8 9 10 6 H 0.000000 7 C 3.849057 0.000000 8 H 4.134065 1.120532 0.000000 9 C 3.278214 1.548099 2.218627 0.000000 10 H 3.305616 2.216080 2.364538 1.121026 0.000000 11 H 2.481828 3.501229 4.200316 2.189107 2.501796 12 H 4.335931 2.192799 2.507640 3.499779 4.203866 13 C 3.281030 2.934380 3.962917 2.493107 3.474445 14 H 4.226435 3.342212 4.433728 2.744664 3.756802 15 H 3.280430 3.948948 4.914534 3.466563 4.328091 16 C 3.849948 2.492003 3.473311 2.922190 3.955530 17 H 4.895343 2.730286 3.746519 3.310930 4.405058 18 H 4.126836 3.467633 4.330238 3.946338 4.920836 19 C 5.241486 1.510845 2.150799 2.412313 3.162602 20 O 6.288639 2.508099 2.878726 3.623285 4.323956 21 C 4.628302 2.411959 3.172746 1.510095 2.153696 22 O 5.275293 3.622759 4.338745 2.507396 2.889293 23 O 5.571740 2.399051 3.128858 2.398828 3.122695 11 12 13 14 15 11 H 0.000000 12 H 4.814504 0.000000 13 C 2.198149 3.489422 0.000000 14 H 2.528274 4.193509 1.120373 0.000000 15 H 2.515464 4.161204 1.119053 1.809196 0.000000 16 C 3.489441 2.197430 1.525843 2.186062 2.182262 17 H 4.178420 2.536288 2.185408 2.307853 2.934947 18 H 4.179016 2.507862 2.183005 2.923393 2.301998 19 C 4.382118 2.861862 3.495541 3.465627 4.591848 20 O 5.566277 3.114262 4.437579 4.370685 5.481988 21 C 2.852849 4.373107 2.931965 2.560380 3.960577 22 O 3.093608 5.550829 3.554975 2.916001 4.421079 23 O 4.084424 4.081963 3.504951 3.078374 4.600926 16 17 18 19 20 16 C 0.000000 17 H 1.121156 0.000000 18 H 1.118425 1.806296 0.000000 19 C 2.941805 2.555089 3.962267 0.000000 20 O 3.585758 2.944900 4.439639 1.219674 0.000000 21 C 3.464629 3.408606 4.562588 2.284724 3.403072 22 O 4.391050 4.296371 5.434560 3.402402 4.416916 23 O 3.490625 3.038217 4.579980 1.397885 2.219047 21 22 23 21 C 0.000000 22 O 1.219352 0.000000 23 O 1.398172 2.218530 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335056 -0.700814 -0.649711 2 6 0 -1.108702 -1.298145 -0.015419 3 6 0 -1.135225 1.280405 -0.049865 4 6 0 -2.350552 0.643609 -0.666033 5 1 0 -3.118437 -1.357478 -1.037012 6 1 0 -3.150344 1.273326 -1.064077 7 6 0 0.093903 -0.783424 -0.819363 8 1 0 0.063075 -1.203478 -1.857725 9 6 0 0.079934 0.764547 -0.833569 10 1 0 0.050566 1.160904 -1.881776 11 1 0 -1.168341 2.397755 -0.080819 12 1 0 -1.128776 -2.416131 -0.014570 13 6 0 -1.036793 0.774406 1.395424 14 1 0 -0.110903 1.188363 1.871454 15 1 0 -1.916897 1.153598 1.973273 16 6 0 -1.010129 -0.751084 1.414501 17 1 0 -0.061657 -1.118920 1.885762 18 1 0 -1.862712 -1.147282 2.020310 19 6 0 1.423516 -1.133900 -0.193304 20 8 0 1.976769 -2.192906 0.051692 21 6 0 1.394754 1.150635 -0.199082 22 8 0 1.917577 2.223613 0.050305 23 8 0 2.144470 0.018283 0.133468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2969766 0.9048178 0.6752595 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5448503137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\3_exo_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.005992 0.001493 0.005585 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159877020467 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9966 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 -0.000544816 0.000372346 0.000532547 2 6 -0.000361736 -0.000801702 -0.000065399 3 6 -0.000463340 -0.000096410 0.000242814 4 6 0.000460922 -0.000670453 -0.000317236 5 1 0.000085089 -0.000039559 0.000100868 6 1 -0.000067122 0.000073320 -0.000119037 7 6 0.000399245 -0.000249357 -0.000288657 8 1 -0.000384728 -0.000142365 -0.000148268 9 6 -0.000667548 0.000161115 -0.000366623 10 1 -0.000011036 0.000077225 -0.000021929 11 1 -0.000125867 -0.000201279 0.000264588 12 1 0.000149501 0.000066028 -0.000090192 13 6 0.000268972 -0.000345725 0.000369624 14 1 0.000098131 0.000060948 0.000151698 15 1 0.000157672 0.000289814 0.000208715 16 6 0.000340122 0.000695334 0.000171677 17 1 -0.000109772 0.000002304 0.000115173 18 1 -0.000150018 -0.000324037 0.000296837 19 6 -0.000072179 -0.000400933 -0.000175795 20 8 0.000600014 -0.000070828 0.000038896 21 6 -0.000022959 -0.000178121 -0.001006201 22 8 -0.000088552 0.001371549 0.000037687 23 8 0.000510007 0.000350787 0.000068212 ------------------------------------------------------------------- Cartesian Forces: Max 0.001371549 RMS 0.000363709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001365133 RMS 0.000262796 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 7 8 9 10 11 12 DE= -8.33D-05 DEPred=-7.27D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 9.62D-02 DXNew= 4.2283D+00 2.8857D-01 Trust test= 1.15D+00 RLast= 9.62D-02 DXMaxT set to 2.51D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00392 0.00513 0.00650 0.00963 0.01328 Eigenvalues --- 0.01677 0.01927 0.02050 0.02930 0.03121 Eigenvalues --- 0.03325 0.03921 0.04465 0.04576 0.04648 Eigenvalues --- 0.05035 0.05084 0.05180 0.05299 0.05532 Eigenvalues --- 0.05791 0.06518 0.07551 0.07848 0.07891 Eigenvalues --- 0.08068 0.08323 0.08712 0.09642 0.10573 Eigenvalues --- 0.12183 0.15773 0.15857 0.16023 0.19104 Eigenvalues --- 0.21544 0.22094 0.24333 0.24885 0.26097 Eigenvalues --- 0.26351 0.26796 0.28025 0.29139 0.29532 Eigenvalues --- 0.30688 0.30937 0.35294 0.36592 0.36882 Eigenvalues --- 0.37147 0.37214 0.37229 0.37231 0.37235 Eigenvalues --- 0.37276 0.37336 0.38105 0.44337 0.52738 Eigenvalues --- 0.55597 0.84688 1.08732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.76432457D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10988 0.02621 -0.13609 Iteration 1 RMS(Cart)= 0.00549395 RMS(Int)= 0.00001446 Iteration 2 RMS(Cart)= 0.00001928 RMS(Int)= 0.00000479 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84281 0.00018 -0.00029 -0.00216 -0.00246 2.84036 R2 2.54095 -0.00054 0.00033 -0.00137 -0.00104 2.53991 R3 2.06568 0.00003 -0.00005 -0.00004 -0.00009 2.06560 R4 2.90153 0.00076 -0.00022 0.00099 0.00077 2.90230 R5 2.11303 0.00004 0.00002 -0.00005 -0.00003 2.11300 R6 2.89915 0.00066 -0.00030 0.00083 0.00053 2.89968 R7 2.84226 0.00017 0.00010 -0.00019 -0.00009 2.84217 R8 2.90115 0.00116 0.00006 0.00112 0.00118 2.90233 R9 2.11322 -0.00005 0.00003 -0.00015 -0.00013 2.11309 R10 2.89972 0.00083 0.00013 0.00086 0.00099 2.90071 R11 2.06547 0.00003 -0.00004 0.00002 -0.00002 2.06545 R12 2.11750 0.00031 0.00022 0.00054 0.00076 2.11826 R13 2.92548 0.00073 0.00046 0.00131 0.00176 2.92725 R14 2.85508 0.00056 -0.00010 0.00058 0.00048 2.85557 R15 2.11843 0.00002 0.00046 0.00000 0.00047 2.11890 R16 2.85367 0.00114 -0.00044 0.00196 0.00151 2.85518 R17 2.11720 0.00007 -0.00074 0.00006 -0.00068 2.11652 R18 2.11470 0.00015 0.00005 0.00035 0.00041 2.11511 R19 2.88343 -0.00007 0.00032 -0.00045 -0.00014 2.88329 R20 2.11868 -0.00013 -0.00010 -0.00023 -0.00033 2.11835 R21 2.11352 0.00041 0.00008 0.00084 0.00092 2.11444 R22 2.30485 0.00055 -0.00026 0.00051 0.00025 2.30510 R23 2.64162 0.00064 -0.00022 0.00102 0.00080 2.64242 R24 2.30424 0.00137 -0.00040 0.00104 0.00065 2.30489 R25 2.64216 0.00054 -0.00013 0.00077 0.00065 2.64281 A1 1.99492 0.00003 0.00009 -0.00062 -0.00055 1.99438 A2 2.08872 -0.00009 -0.00026 -0.00029 -0.00055 2.08817 A3 2.19948 0.00006 0.00017 0.00091 0.00109 2.20058 A4 1.85941 0.00005 -0.00092 0.00140 0.00048 1.85989 A5 1.96350 0.00009 0.00034 0.00075 0.00109 1.96459 A6 1.87945 -0.00022 -0.00032 -0.00172 -0.00204 1.87742 A7 1.92798 -0.00016 0.00018 -0.00120 -0.00101 1.92697 A8 1.89458 0.00028 0.00092 0.00081 0.00172 1.89630 A9 1.93582 -0.00003 -0.00021 0.00002 -0.00019 1.93563 A10 1.86312 -0.00001 -0.00067 -0.00101 -0.00168 1.86145 A11 1.96901 0.00000 -0.00005 -0.00163 -0.00168 1.96732 A12 1.87348 -0.00021 -0.00091 0.00114 0.00023 1.87371 A13 1.92309 -0.00007 0.00005 0.00162 0.00166 1.92474 A14 1.89572 0.00036 0.00129 0.00062 0.00191 1.89763 A15 1.93634 -0.00005 0.00030 -0.00069 -0.00040 1.93594 A16 1.99220 0.00023 0.00018 0.00113 0.00129 1.99349 A17 2.20051 -0.00003 0.00009 0.00008 0.00018 2.20068 A18 2.09040 -0.00020 -0.00026 -0.00121 -0.00147 2.08893 A19 1.91557 -0.00011 -0.00082 -0.00032 -0.00113 1.91444 A20 1.91022 -0.00002 0.00051 0.00134 0.00185 1.91207 A21 1.97638 0.00013 0.00094 -0.00128 -0.00033 1.97605 A22 1.94560 -0.00001 -0.00020 -0.00185 -0.00205 1.94355 A23 1.89784 0.00004 -0.00025 0.00196 0.00172 1.89956 A24 1.81697 -0.00003 -0.00015 0.00010 -0.00006 1.81691 A25 1.91606 -0.00038 -0.00032 -0.00246 -0.00279 1.91327 A26 1.91536 0.00006 -0.00021 -0.00034 -0.00054 1.91482 A27 1.97009 0.00040 0.00160 0.00307 0.00468 1.97477 A28 1.94159 0.00008 0.00022 0.00044 0.00066 1.94225 A29 1.81722 0.00005 0.00012 0.00002 0.00014 1.81736 A30 1.90211 -0.00021 -0.00139 -0.00067 -0.00207 1.90004 A31 1.90855 0.00012 0.00046 -0.00017 0.00030 1.90885 A32 1.90094 0.00014 -0.00016 0.00090 0.00074 1.90168 A33 1.92045 -0.00013 0.00013 0.00001 0.00013 1.92058 A34 1.88110 -0.00016 -0.00023 -0.00142 -0.00166 1.87945 A35 1.92799 0.00004 -0.00030 -0.00026 -0.00055 1.92743 A36 1.92416 -0.00001 0.00010 0.00093 0.00103 1.92519 A37 1.92168 0.00007 0.00012 -0.00041 -0.00030 1.92138 A38 1.90619 0.00007 0.00028 0.00045 0.00074 1.90692 A39 1.90663 -0.00015 -0.00014 -0.00128 -0.00141 1.90522 A40 1.92629 -0.00004 0.00037 0.00036 0.00073 1.92702 A41 1.92582 -0.00001 -0.00009 0.00012 0.00003 1.92585 A42 1.87653 0.00005 -0.00056 0.00077 0.00021 1.87674 A43 2.32382 0.00014 -0.00004 0.00079 0.00074 2.32456 A44 1.93858 0.00005 -0.00010 -0.00002 -0.00014 1.93843 A45 2.02056 -0.00019 0.00012 -0.00067 -0.00056 2.02000 A46 2.32436 0.00026 0.00059 0.00104 0.00162 2.32598 A47 1.93879 -0.00024 -0.00014 -0.00047 -0.00063 1.93816 A48 2.01984 -0.00002 -0.00048 -0.00050 -0.00099 2.01885 A49 1.91281 0.00017 0.00032 0.00045 0.00077 1.91357 D1 -1.03021 -0.00004 -0.00136 0.00364 0.00228 -1.02793 D2 3.13796 0.00007 -0.00118 0.00375 0.00256 3.14052 D3 0.99954 0.00020 -0.00092 0.00444 0.00352 1.00306 D4 2.12208 -0.00008 -0.00114 0.00398 0.00285 2.12493 D5 0.00706 0.00003 -0.00096 0.00409 0.00313 0.01019 D6 -2.13135 0.00016 -0.00069 0.00478 0.00409 -2.12726 D7 0.00310 -0.00015 0.00186 -0.00397 -0.00211 0.00099 D8 -3.12436 -0.00005 0.00143 -0.00348 -0.00204 -3.12641 D9 3.13320 -0.00010 0.00162 -0.00435 -0.00273 3.13047 D10 0.00574 0.00000 0.00119 -0.00386 -0.00267 0.00307 D11 -1.15976 0.00008 0.00002 -0.00037 -0.00035 -1.16010 D12 0.98066 -0.00002 -0.00042 -0.00200 -0.00243 0.97823 D13 2.99913 0.00002 0.00028 -0.00178 -0.00151 2.99763 D14 0.97779 0.00013 -0.00004 0.00072 0.00068 0.97848 D15 3.11821 0.00003 -0.00048 -0.00092 -0.00140 3.11681 D16 -1.14650 0.00006 0.00022 -0.00069 -0.00048 -1.14698 D17 3.10382 0.00018 0.00041 0.00052 0.00093 3.10475 D18 -1.03894 0.00008 -0.00003 -0.00112 -0.00115 -1.04010 D19 0.97953 0.00011 0.00067 -0.00090 -0.00023 0.97930 D20 -0.94934 -0.00001 -0.00063 -0.00511 -0.00574 -0.95507 D21 -3.06708 -0.00005 -0.00134 -0.00559 -0.00693 -3.07401 D22 1.16812 -0.00007 -0.00076 -0.00604 -0.00680 1.16133 D23 1.05724 0.00007 -0.00141 -0.00395 -0.00536 1.05188 D24 -1.06051 0.00003 -0.00212 -0.00443 -0.00655 -1.06706 D25 -3.10849 0.00001 -0.00153 -0.00488 -0.00642 -3.11491 D26 -3.10471 0.00004 -0.00071 -0.00490 -0.00561 -3.11032 D27 1.06073 0.00000 -0.00142 -0.00538 -0.00680 1.05392 D28 -0.98725 -0.00002 -0.00084 -0.00583 -0.00667 -0.99393 D29 1.02074 0.00028 -0.00062 0.00449 0.00387 1.02460 D30 -2.13401 0.00019 -0.00021 0.00403 0.00382 -2.13019 D31 3.13549 0.00019 -0.00105 0.00483 0.00378 3.13927 D32 -0.01926 0.00010 -0.00064 0.00438 0.00374 -0.01552 D33 -1.00927 -0.00002 -0.00134 0.00371 0.00238 -1.00689 D34 2.11917 -0.00011 -0.00093 0.00326 0.00233 2.12150 D35 -0.96938 0.00008 -0.00102 -0.00187 -0.00289 -0.97227 D36 1.16972 -0.00003 -0.00109 -0.00315 -0.00424 1.16548 D37 -2.98815 0.00002 -0.00193 -0.00216 -0.00408 -2.99223 D38 -3.11309 0.00013 -0.00056 -0.00020 -0.00076 -3.11385 D39 -0.97399 0.00002 -0.00063 -0.00149 -0.00211 -0.97610 D40 1.15133 0.00007 -0.00147 -0.00050 -0.00195 1.14938 D41 1.04575 0.00000 -0.00177 -0.00076 -0.00254 1.04321 D42 -3.09834 -0.00011 -0.00184 -0.00204 -0.00389 -3.10223 D43 -0.97302 -0.00006 -0.00268 -0.00105 -0.00373 -0.97675 D44 3.09166 0.00003 -0.00028 -0.00543 -0.00571 3.08595 D45 -1.13996 -0.00001 -0.00038 -0.00672 -0.00711 -1.14707 D46 0.97107 -0.00001 -0.00029 -0.00501 -0.00530 0.96577 D47 1.08326 -0.00002 0.00032 -0.00515 -0.00483 1.07843 D48 3.13483 -0.00006 0.00021 -0.00644 -0.00623 3.12860 D49 -1.03733 -0.00006 0.00031 -0.00473 -0.00442 -1.04175 D50 -1.03297 -0.00014 -0.00076 -0.00713 -0.00789 -1.04086 D51 1.01860 -0.00018 -0.00087 -0.00842 -0.00929 1.00931 D52 3.12962 -0.00018 -0.00077 -0.00671 -0.00748 3.12214 D53 -0.00747 -0.00002 0.00134 0.00254 0.00388 -0.00359 D54 -2.13094 0.00011 0.00166 0.00434 0.00601 -2.12493 D55 2.10608 0.00029 0.00313 0.00491 0.00805 2.11413 D56 2.11496 -0.00018 0.00053 0.00183 0.00236 2.11732 D57 -0.00852 -0.00006 0.00085 0.00364 0.00449 -0.00403 D58 -2.05468 0.00012 0.00232 0.00421 0.00653 -2.04815 D59 -2.12530 -0.00015 0.00005 0.00331 0.00336 -2.12194 D60 2.03441 -0.00002 0.00038 0.00511 0.00549 2.03990 D61 -0.01175 0.00016 0.00184 0.00568 0.00753 -0.00422 D62 1.08880 -0.00013 0.00026 -0.01085 -0.01059 1.07821 D63 -2.07736 -0.00012 -0.00255 -0.00601 -0.00855 -2.08592 D64 -1.04541 -0.00010 0.00084 -0.01100 -0.01016 -1.05557 D65 2.07162 -0.00010 -0.00196 -0.00616 -0.00812 2.06349 D66 -3.12123 -0.00010 0.00127 -0.00984 -0.00857 -3.12980 D67 -0.00421 -0.00009 -0.00153 -0.00500 -0.00653 -0.01074 D68 -1.06299 -0.00011 -0.00450 -0.00255 -0.00705 -1.07004 D69 2.10174 -0.00040 -0.00116 -0.00625 -0.00740 2.09433 D70 -3.14006 0.00011 -0.00502 -0.00120 -0.00622 3.13690 D71 0.02466 -0.00018 -0.00168 -0.00489 -0.00658 0.01809 D72 1.06978 0.00009 -0.00467 -0.00140 -0.00608 1.06371 D73 -2.04868 -0.00020 -0.00134 -0.00509 -0.00643 -2.05511 D74 -0.01294 -0.00006 0.00080 0.00504 0.00584 -0.00710 D75 2.09276 0.00005 0.00147 0.00557 0.00704 2.09980 D76 -2.11890 0.00008 0.00095 0.00683 0.00778 -2.11112 D77 -2.12190 -0.00015 0.00033 0.00541 0.00575 -2.11615 D78 -0.01619 -0.00004 0.00100 0.00594 0.00694 -0.00925 D79 2.05533 0.00000 0.00048 0.00720 0.00768 2.06301 D80 2.08408 0.00002 0.00075 0.00675 0.00750 2.09158 D81 -2.09340 0.00013 0.00142 0.00728 0.00869 -2.08470 D82 -0.02188 0.00017 0.00090 0.00853 0.00943 -0.01244 D83 0.02014 -0.00001 0.00053 0.00211 0.00263 0.02278 D84 -3.14135 0.00000 -0.00175 0.00605 0.00430 -3.13705 D85 -0.02843 0.00013 0.00077 0.00190 0.00268 -0.02575 D86 3.13189 -0.00011 0.00347 -0.00111 0.00235 3.13424 Item Value Threshold Converged? Maximum Force 0.001365 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.036615 0.001800 NO RMS Displacement 0.005496 0.001200 NO Predicted change in Energy=-2.315495D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.846674 0.000618 0.169718 2 6 0 -1.434388 0.365305 -0.193074 3 6 0 -3.015974 2.385534 0.066974 4 6 0 -3.671375 1.053125 0.306105 5 1 0 -3.115205 -1.049858 0.308241 6 1 0 -4.729207 1.011208 0.577877 7 6 0 -1.508055 1.135032 -1.520052 8 1 0 -1.855725 0.449196 -2.335680 9 6 0 -2.455723 2.350201 -1.362607 10 1 0 -3.300303 2.305732 -2.098787 11 1 0 -3.724467 3.242620 0.184516 12 1 0 -0.773457 -0.530465 -0.298115 13 6 0 -1.844974 2.503259 1.052417 14 1 0 -1.295712 3.460970 0.863915 15 1 0 -2.249820 2.543054 2.095142 16 6 0 -0.906373 1.310820 0.893999 17 1 0 0.122401 1.657504 0.614659 18 1 0 -0.822807 0.750684 1.859000 19 6 0 -0.188203 1.747802 -1.927400 20 8 0 0.904073 1.275592 -2.195512 21 6 0 -1.585380 3.541324 -1.689001 22 8 0 -1.793905 4.742282 -1.732242 23 8 0 -0.289652 3.138794 -2.027979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503051 0.000000 3 C 2.393124 2.578830 0.000000 4 C 1.344062 2.392986 1.504011 0.000000 5 H 1.093068 2.253696 3.445282 2.175285 0.000000 6 H 2.175274 3.444907 2.254985 1.092990 2.631673 7 C 2.436005 1.535831 2.521156 2.832228 3.270983 8 H 2.731340 2.185251 3.296715 3.261953 3.289949 9 C 2.832208 2.520069 1.535849 2.438199 3.845393 10 H 3.265799 3.298277 2.185802 2.736827 4.133766 11 H 3.358767 3.696752 1.118202 2.193512 4.337266 12 H 2.190695 1.118154 3.696650 3.357196 2.474110 13 C 2.836506 2.508122 1.534991 2.448593 3.846027 14 H 3.855052 3.274079 2.179674 3.428213 4.895599 15 H 3.244606 3.262431 2.173769 2.727886 4.104987 16 C 2.450709 1.534447 2.507867 2.838531 3.285552 17 H 3.429089 2.178487 3.267933 3.853987 4.231524 18 H 2.740858 2.175673 3.270180 3.258419 3.301801 19 C 3.810252 2.544045 3.518596 4.195665 4.625184 20 O 4.613889 3.210418 4.660213 5.219416 5.275518 21 C 4.193125 3.513928 2.542813 3.810899 5.235292 22 O 5.216239 4.653624 3.207007 4.614069 6.281583 23 O 4.606123 3.517035 3.519809 4.608037 5.566549 6 7 8 9 10 6 H 0.000000 7 C 3.846097 0.000000 8 H 4.130565 1.120934 0.000000 9 C 3.275227 1.549032 2.218263 0.000000 10 H 3.298800 2.217572 2.364244 1.121273 0.000000 11 H 2.478595 3.501423 4.200810 2.190825 2.504226 12 H 4.334983 2.192406 2.506533 3.501628 4.203734 13 C 3.281799 2.933114 3.962132 2.495752 3.476648 14 H 4.227533 3.337420 4.429650 2.745329 3.759064 15 H 3.285728 3.949984 4.916476 3.469239 4.329997 16 C 3.847565 2.494106 3.474837 2.927980 3.959484 17 H 4.894605 2.736486 3.751999 3.322068 4.415642 18 H 4.119358 3.469190 4.330491 3.950142 4.921405 19 C 5.238292 1.511101 2.152603 2.413198 3.166358 20 O 6.284539 2.508857 2.884279 3.624465 4.329818 21 C 4.628592 2.413455 3.170573 1.510895 2.153038 22 O 5.279541 3.624774 4.335729 2.509319 2.887970 23 O 5.570166 2.399490 3.127491 2.399262 3.124584 11 12 13 14 15 11 H 0.000000 12 H 4.814308 0.000000 13 C 2.198272 3.489350 0.000000 14 H 2.531425 4.189822 1.120014 0.000000 15 H 2.512860 4.165795 1.119268 1.807986 0.000000 16 C 3.489537 2.197529 1.525771 2.185322 2.183116 17 H 4.182823 2.534349 2.185749 2.307739 2.933166 18 H 4.175317 2.509367 2.183328 2.925659 2.303198 19 C 4.381762 2.861397 3.492122 3.457305 4.589503 20 O 5.563912 3.110637 4.428709 4.356032 5.473866 21 C 2.859193 4.378726 2.942845 2.570553 3.969605 22 O 3.106448 5.558767 3.573535 2.937684 4.437717 23 O 4.087036 4.085333 3.508813 3.078799 4.604052 16 17 18 19 20 16 C 0.000000 17 H 1.120981 0.000000 18 H 1.118911 1.806689 0.000000 19 C 2.943979 2.562556 3.966584 0.000000 20 O 3.581066 2.941756 4.438097 1.219809 0.000000 21 C 3.479667 3.431056 4.577936 2.285970 3.404037 22 O 4.411324 4.323890 5.456455 3.403421 4.417198 23 O 3.501397 3.057375 4.593030 1.398308 2.219136 21 22 23 21 C 0.000000 22 O 1.219694 0.000000 23 O 1.398516 2.218425 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338840 -0.681883 -0.657913 2 6 0 -1.118742 -1.291772 -0.026598 3 6 0 -1.127117 1.287011 -0.039667 4 6 0 -2.344191 0.662153 -0.664434 5 1 0 -3.126134 -1.330714 -1.050319 6 1 0 -3.137703 1.300913 -1.060603 7 6 0 0.089693 -0.777510 -0.822837 8 1 0 0.058219 -1.189200 -1.864957 9 6 0 0.086065 0.771510 -0.827880 10 1 0 0.056861 1.175027 -1.873621 11 1 0 -1.156480 2.404631 -0.060605 12 1 0 -1.144395 -2.409597 -0.035459 13 6 0 -1.034867 0.768034 1.401981 14 1 0 -0.105248 1.167884 1.881939 15 1 0 -1.910306 1.152759 1.983662 16 6 0 -1.023906 -0.757683 1.408770 17 1 0 -0.083302 -1.139749 1.884045 18 1 0 -1.885948 -1.150217 2.004390 19 6 0 1.415235 -1.140527 -0.194676 20 8 0 1.958205 -2.204376 0.052994 21 6 0 1.406891 1.145427 -0.196684 22 8 0 1.941976 2.212792 0.052450 23 8 0 2.146458 0.005296 0.133451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963786 0.9033058 0.6744430 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3981605908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\3_exo_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002424 0.000635 0.003420 Ang= -0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159901680126 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9966 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 -0.000907600 -0.000382751 0.000444848 2 6 0.000572232 -0.000232876 -0.000337774 3 6 -0.000033191 0.000147515 -0.000014321 4 6 -0.000339805 -0.000186938 0.000023626 5 1 -0.000069861 -0.000090414 0.000075921 6 1 -0.000125322 0.000008254 -0.000050073 7 6 0.000375359 0.000162433 -0.000316806 8 1 -0.000117480 0.000029612 -0.000031517 9 6 -0.000131267 0.000192876 -0.000099045 10 1 0.000111032 -0.000020824 0.000115488 11 1 -0.000023321 -0.000081288 0.000120100 12 1 0.000166049 0.000035712 -0.000075441 13 6 0.000029774 -0.000390371 0.000053517 14 1 0.000158547 0.000270961 -0.000033322 15 1 0.000127250 0.000108261 0.000025973 16 6 0.000339185 0.000536397 0.000180007 17 1 -0.000111123 0.000039898 0.000052712 18 1 -0.000120692 -0.000132158 0.000088011 19 6 -0.000244466 -0.000098225 -0.000113050 20 8 0.000208142 0.000014293 0.000053468 21 6 0.000090726 -0.000348516 -0.000393212 22 8 -0.000130192 0.000403768 0.000107127 23 8 0.000176024 0.000014381 0.000123763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907600 RMS 0.000232557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001143046 RMS 0.000135743 Search for a local minimum. Step number 13 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 7 8 9 10 11 12 13 DE= -2.47D-05 DEPred=-2.32D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-02 DXNew= 4.2283D+00 1.5529D-01 Trust test= 1.06D+00 RLast= 5.18D-02 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00325 0.00521 0.00638 0.00965 0.01291 Eigenvalues --- 0.01694 0.01938 0.02044 0.02850 0.03111 Eigenvalues --- 0.03293 0.03839 0.04474 0.04543 0.04641 Eigenvalues --- 0.05016 0.05098 0.05166 0.05302 0.05500 Eigenvalues --- 0.05743 0.06508 0.07650 0.07837 0.07867 Eigenvalues --- 0.08021 0.08236 0.08719 0.09610 0.10681 Eigenvalues --- 0.12179 0.15826 0.15964 0.16171 0.19208 Eigenvalues --- 0.21534 0.22897 0.24580 0.24849 0.25827 Eigenvalues --- 0.26438 0.26909 0.28185 0.29079 0.29702 Eigenvalues --- 0.31040 0.35015 0.35758 0.36721 0.36934 Eigenvalues --- 0.37086 0.37211 0.37229 0.37230 0.37234 Eigenvalues --- 0.37273 0.37438 0.40792 0.46242 0.50805 Eigenvalues --- 0.54512 0.84195 1.06534 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-4.77492211D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24645 -0.14737 -0.25027 0.15119 Iteration 1 RMS(Cart)= 0.00341873 RMS(Int)= 0.00000888 Iteration 2 RMS(Cart)= 0.00000741 RMS(Int)= 0.00000651 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84036 0.00114 0.00023 0.00246 0.00269 2.84305 R2 2.53991 0.00012 -0.00035 0.00078 0.00044 2.54034 R3 2.06560 0.00011 0.00008 0.00004 0.00012 2.06572 R4 2.90230 0.00034 -0.00004 0.00069 0.00065 2.90295 R5 2.11300 0.00008 -0.00003 0.00007 0.00003 2.11304 R6 2.89968 0.00044 -0.00022 0.00172 0.00150 2.90118 R7 2.84217 0.00047 0.00003 0.00076 0.00079 2.84296 R8 2.90233 0.00034 -0.00036 0.00072 0.00035 2.90269 R9 2.11309 -0.00003 -0.00024 0.00008 -0.00016 2.11293 R10 2.90071 0.00028 -0.00011 0.00046 0.00035 2.90106 R11 2.06545 0.00011 0.00001 0.00024 0.00024 2.06569 R12 2.11826 0.00004 0.00010 0.00003 0.00013 2.11839 R13 2.92725 0.00014 -0.00012 0.00058 0.00045 2.92769 R14 2.85557 0.00001 -0.00015 -0.00029 -0.00044 2.85513 R15 2.11890 -0.00016 -0.00018 -0.00024 -0.00041 2.11848 R16 2.85518 0.00010 0.00005 -0.00032 -0.00027 2.85491 R17 2.11652 0.00032 -0.00004 0.00091 0.00087 2.11739 R18 2.11511 -0.00002 0.00007 -0.00017 -0.00010 2.11501 R19 2.88329 -0.00013 -0.00064 0.00048 -0.00016 2.88313 R20 2.11835 -0.00010 -0.00017 -0.00031 -0.00048 2.11786 R21 2.11444 0.00013 0.00018 0.00033 0.00052 2.11495 R22 2.30510 0.00017 0.00017 0.00002 0.00019 2.30529 R23 2.64242 0.00005 0.00004 0.00019 0.00025 2.64267 R24 2.30489 0.00042 0.00034 -0.00026 0.00008 2.30497 R25 2.64281 0.00010 0.00019 -0.00016 0.00004 2.64285 A1 1.99438 -0.00017 -0.00033 -0.00029 -0.00062 1.99376 A2 2.08817 0.00014 0.00009 0.00015 0.00024 2.08840 A3 2.20058 0.00003 0.00023 0.00014 0.00038 2.20095 A4 1.85989 0.00012 0.00067 0.00008 0.00075 1.86063 A5 1.96459 0.00004 0.00065 0.00090 0.00156 1.96615 A6 1.87742 -0.00004 -0.00023 -0.00118 -0.00142 1.87600 A7 1.92697 -0.00004 -0.00041 -0.00051 -0.00092 1.92604 A8 1.89630 -0.00012 -0.00042 0.00067 0.00025 1.89655 A9 1.93563 0.00003 -0.00025 0.00004 -0.00021 1.93542 A10 1.86145 0.00014 -0.00018 -0.00009 -0.00028 1.86117 A11 1.96732 -0.00015 -0.00063 -0.00079 -0.00142 1.96590 A12 1.87371 0.00011 0.00051 0.00092 0.00143 1.87515 A13 1.92474 0.00005 0.00051 0.00090 0.00141 1.92616 A14 1.89763 -0.00015 0.00013 -0.00070 -0.00057 1.89706 A15 1.93594 0.00000 -0.00031 -0.00025 -0.00056 1.93538 A16 1.99349 0.00000 0.00010 0.00016 0.00025 1.99374 A17 2.20068 0.00002 0.00016 0.00019 0.00035 2.20104 A18 2.08893 -0.00002 -0.00026 -0.00033 -0.00059 2.08834 A19 1.91444 0.00003 -0.00026 0.00000 -0.00025 1.91418 A20 1.91207 -0.00005 0.00049 0.00002 0.00051 1.91258 A21 1.97605 -0.00002 -0.00065 0.00022 -0.00041 1.97564 A22 1.94355 -0.00003 -0.00093 -0.00054 -0.00147 1.94208 A23 1.89956 0.00003 0.00111 0.00026 0.00137 1.90092 A24 1.81691 0.00004 0.00022 0.00002 0.00023 1.81714 A25 1.91327 0.00005 -0.00069 0.00024 -0.00046 1.91282 A26 1.91482 -0.00003 -0.00011 -0.00009 -0.00021 1.91461 A27 1.97477 0.00004 0.00129 0.00019 0.00150 1.97627 A28 1.94225 0.00000 -0.00009 -0.00010 -0.00018 1.94207 A29 1.81736 -0.00007 0.00005 -0.00024 -0.00021 1.81715 A30 1.90004 0.00001 -0.00044 -0.00001 -0.00044 1.89960 A31 1.90885 0.00001 -0.00005 -0.00035 -0.00040 1.90845 A32 1.90168 0.00001 0.00035 0.00071 0.00106 1.90273 A33 1.92058 0.00007 0.00019 0.00021 0.00039 1.92097 A34 1.87945 -0.00004 -0.00043 -0.00100 -0.00143 1.87802 A35 1.92743 -0.00004 -0.00024 0.00024 0.00000 1.92743 A36 1.92519 -0.00002 0.00018 0.00018 0.00036 1.92555 A37 1.92138 0.00002 -0.00021 -0.00001 -0.00022 1.92116 A38 1.90692 0.00002 0.00006 0.00095 0.00101 1.90794 A39 1.90522 -0.00004 -0.00050 -0.00101 -0.00151 1.90371 A40 1.92702 -0.00004 0.00019 0.00003 0.00021 1.92723 A41 1.92585 -0.00001 -0.00001 -0.00020 -0.00021 1.92564 A42 1.87674 0.00005 0.00048 0.00025 0.00072 1.87746 A43 2.32456 0.00009 0.00034 0.00022 0.00057 2.32513 A44 1.93843 0.00001 -0.00019 0.00004 -0.00016 1.93827 A45 2.02000 -0.00010 -0.00011 -0.00027 -0.00037 2.01963 A46 2.32598 -0.00012 0.00022 -0.00054 -0.00029 2.32568 A47 1.93816 0.00003 -0.00015 0.00033 0.00016 1.93833 A48 2.01885 0.00009 -0.00006 0.00022 0.00018 2.01903 A49 1.91357 -0.00001 0.00020 -0.00014 0.00004 1.91362 D1 -1.02793 0.00009 0.00104 0.00010 0.00114 -1.02679 D2 3.14052 0.00003 0.00072 0.00014 0.00086 3.14137 D3 1.00306 0.00000 0.00078 0.00033 0.00111 1.00417 D4 2.12493 0.00006 0.00157 0.00045 0.00203 2.12696 D5 0.01019 0.00000 0.00125 0.00049 0.00174 0.01193 D6 -2.12726 -0.00003 0.00131 0.00068 0.00199 -2.12527 D7 0.00099 -0.00008 -0.00050 0.00018 -0.00031 0.00068 D8 -3.12641 -0.00005 -0.00108 -0.00082 -0.00190 -3.12831 D9 3.13047 -0.00004 -0.00107 -0.00019 -0.00127 3.12920 D10 0.00307 -0.00002 -0.00165 -0.00120 -0.00285 0.00022 D11 -1.16010 0.00000 -0.00071 -0.00006 -0.00077 -1.16087 D12 0.97823 -0.00005 -0.00171 -0.00072 -0.00243 0.97580 D13 2.99763 -0.00004 -0.00150 -0.00055 -0.00206 2.99556 D14 0.97848 0.00010 0.00027 0.00079 0.00105 0.97953 D15 3.11681 0.00005 -0.00074 0.00013 -0.00061 3.11620 D16 -1.14698 0.00006 -0.00053 0.00030 -0.00024 -1.14722 D17 3.10475 0.00004 -0.00057 0.00095 0.00037 3.10513 D18 -1.04010 -0.00001 -0.00158 0.00029 -0.00129 -1.04138 D19 0.97930 0.00000 -0.00137 0.00046 -0.00092 0.97838 D20 -0.95507 0.00000 -0.00150 -0.00276 -0.00426 -0.95934 D21 -3.07401 0.00002 -0.00165 -0.00340 -0.00504 -3.07905 D22 1.16133 -0.00002 -0.00197 -0.00366 -0.00562 1.15570 D23 1.05188 0.00006 -0.00105 -0.00294 -0.00400 1.04788 D24 -1.06706 0.00008 -0.00120 -0.00358 -0.00478 -1.07184 D25 -3.11491 0.00004 -0.00152 -0.00384 -0.00536 -3.12027 D26 -3.11032 -0.00005 -0.00199 -0.00312 -0.00512 -3.11544 D27 1.05392 -0.00002 -0.00214 -0.00376 -0.00590 1.04803 D28 -0.99393 -0.00007 -0.00246 -0.00402 -0.00648 -1.00041 D29 1.02460 0.00001 0.00111 -0.00013 0.00098 1.02559 D30 -2.13019 -0.00001 0.00165 0.00082 0.00246 -2.12773 D31 3.13927 0.00007 0.00124 0.00045 0.00169 3.14096 D32 -0.01552 0.00005 0.00178 0.00139 0.00317 -0.01235 D33 -1.00689 0.00006 0.00080 0.00028 0.00107 -1.00582 D34 2.12150 0.00003 0.00134 0.00122 0.00256 2.12406 D35 -0.97227 -0.00009 -0.00181 -0.00074 -0.00255 -0.97482 D36 1.16548 -0.00008 -0.00244 -0.00077 -0.00321 1.16227 D37 -2.99223 -0.00006 -0.00220 -0.00071 -0.00290 -2.99512 D38 -3.11385 -0.00002 -0.00123 -0.00025 -0.00148 -3.11533 D39 -0.97610 -0.00001 -0.00186 -0.00027 -0.00214 -0.97824 D40 1.14938 0.00000 -0.00162 -0.00022 -0.00182 1.14755 D41 1.04321 0.00004 -0.00125 -0.00006 -0.00131 1.04190 D42 -3.10223 0.00005 -0.00188 -0.00008 -0.00196 -3.10419 D43 -0.97675 0.00007 -0.00164 -0.00003 -0.00165 -0.97840 D44 3.08595 0.00010 -0.00160 -0.00232 -0.00392 3.08203 D45 -1.14707 0.00007 -0.00195 -0.00331 -0.00527 -1.15233 D46 0.96577 0.00009 -0.00139 -0.00252 -0.00391 0.96186 D47 1.07843 -0.00005 -0.00172 -0.00234 -0.00406 1.07437 D48 3.12860 -0.00008 -0.00206 -0.00334 -0.00540 3.12320 D49 -1.04175 -0.00005 -0.00150 -0.00254 -0.00405 -1.04580 D50 -1.04086 -0.00001 -0.00225 -0.00284 -0.00509 -1.04595 D51 1.00931 -0.00004 -0.00259 -0.00384 -0.00643 1.00288 D52 3.12214 -0.00001 -0.00203 -0.00305 -0.00508 3.11707 D53 -0.00359 -0.00001 0.00223 0.00080 0.00303 -0.00056 D54 -2.12493 0.00000 0.00290 0.00082 0.00372 -2.12121 D55 2.11413 0.00003 0.00343 0.00101 0.00444 2.11857 D56 2.11732 -0.00002 0.00163 0.00046 0.00209 2.11941 D57 -0.00403 -0.00002 0.00230 0.00048 0.00278 -0.00125 D58 -2.04815 0.00002 0.00283 0.00067 0.00350 -2.04465 D59 -2.12194 0.00002 0.00261 0.00051 0.00312 -2.11882 D60 2.03990 0.00003 0.00328 0.00054 0.00381 2.04371 D61 -0.00422 0.00006 0.00381 0.00072 0.00454 0.00031 D62 1.07821 -0.00003 -0.00560 -0.00016 -0.00576 1.07245 D63 -2.08592 0.00003 -0.00260 -0.00070 -0.00330 -2.08922 D64 -1.05557 -0.00007 -0.00564 -0.00050 -0.00614 -1.06171 D65 2.06349 -0.00001 -0.00264 -0.00105 -0.00369 2.05980 D66 -3.12980 -0.00008 -0.00520 -0.00001 -0.00522 -3.13502 D67 -0.01074 -0.00001 -0.00220 -0.00055 -0.00276 -0.01350 D68 -1.07004 0.00007 -0.00193 -0.00007 -0.00200 -1.07204 D69 2.09433 -0.00005 -0.00456 -0.00047 -0.00503 2.08931 D70 3.13690 0.00003 -0.00181 -0.00030 -0.00210 3.13480 D71 0.01809 -0.00009 -0.00443 -0.00070 -0.00513 0.01296 D72 1.06371 0.00006 -0.00152 -0.00006 -0.00158 1.06213 D73 -2.05511 -0.00005 -0.00415 -0.00046 -0.00460 -2.05971 D74 -0.00710 0.00003 0.00172 0.00387 0.00558 -0.00152 D75 2.09980 0.00004 0.00178 0.00507 0.00685 2.10665 D76 -2.11112 0.00006 0.00248 0.00526 0.00774 -2.10339 D77 -2.11615 -0.00001 0.00181 0.00402 0.00583 -2.11032 D78 -0.00925 0.00000 0.00188 0.00521 0.00709 -0.00216 D79 2.06301 0.00003 0.00257 0.00541 0.00798 2.07099 D80 2.09158 0.00007 0.00238 0.00499 0.00738 2.09896 D81 -2.08470 0.00008 0.00245 0.00619 0.00864 -2.07606 D82 -0.01244 0.00011 0.00315 0.00638 0.00953 -0.00291 D83 0.02278 -0.00005 -0.00052 0.00013 -0.00040 0.02238 D84 -3.13705 0.00001 0.00191 -0.00031 0.00160 -3.13545 D85 -0.02575 0.00009 0.00321 0.00038 0.00359 -0.02216 D86 3.13424 -0.00001 0.00107 0.00007 0.00115 3.13539 Item Value Threshold Converged? Maximum Force 0.001143 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.014192 0.001800 NO RMS Displacement 0.003419 0.001200 NO Predicted change in Energy=-6.411645D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.847850 -0.000413 0.169535 2 6 0 -1.434300 0.364203 -0.194306 3 6 0 -3.015049 2.385442 0.067792 4 6 0 -3.671581 1.053059 0.306604 5 1 0 -3.116764 -1.050769 0.308733 6 1 0 -4.729861 1.012400 0.577338 7 6 0 -1.507479 1.136145 -1.520422 8 1 0 -1.855309 0.451423 -2.337009 9 6 0 -2.456609 2.350441 -1.362706 10 1 0 -3.302091 2.303928 -2.097387 11 1 0 -3.723555 3.242038 0.187972 12 1 0 -0.772628 -0.530812 -0.301285 13 6 0 -1.842065 2.503169 1.051163 14 1 0 -1.290780 3.459438 0.858563 15 1 0 -2.244113 2.548543 2.094686 16 6 0 -0.906373 1.308228 0.895222 17 1 0 0.124351 1.651893 0.620403 18 1 0 -0.829139 0.746318 1.860036 19 6 0 -0.187694 1.750219 -1.925153 20 8 0 0.906831 1.280009 -2.188002 21 6 0 -1.588451 3.541947 -1.692834 22 8 0 -1.799293 4.742426 -1.739210 23 8 0 -0.291104 3.141060 -2.027618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504476 0.000000 3 C 2.393869 2.579315 0.000000 4 C 1.344293 2.393921 1.504430 0.000000 5 H 1.093133 2.255190 3.446149 2.175756 0.000000 6 H 2.175789 3.446203 2.255097 1.093118 2.632659 7 C 2.438097 1.536176 2.521097 2.833419 3.273867 8 H 2.733506 2.185413 3.296739 3.263356 3.293600 9 C 2.833258 2.520995 1.536036 2.438433 3.846784 10 H 3.264240 3.297408 2.185644 2.735027 4.132524 11 H 3.358674 3.697128 1.118115 2.192808 4.337162 12 H 2.193067 1.118171 3.697189 3.358884 2.477389 13 C 2.838449 2.508513 1.535177 2.450371 3.847926 14 H 3.856137 3.272554 2.179883 3.429801 4.896785 15 H 3.250828 3.265979 2.174683 2.733382 4.111715 16 C 2.451223 1.535239 2.508295 2.838654 3.285524 17 H 3.430361 2.179745 3.270979 3.855667 4.231589 18 H 2.736895 2.175443 3.267578 3.253723 3.296861 19 C 3.811674 2.543796 3.516998 4.195740 4.627659 20 O 4.614660 3.208492 4.657438 5.218852 5.277834 21 C 4.195572 3.516732 2.544109 3.812053 5.237848 22 O 5.218937 4.657122 3.209158 4.615436 6.284180 23 O 4.607959 3.518362 3.518747 4.608250 5.569051 6 7 8 9 10 6 H 0.000000 7 C 3.847032 0.000000 8 H 4.131726 1.121001 0.000000 9 C 3.274416 1.549269 2.217453 0.000000 10 H 3.295562 2.217485 2.362705 1.121053 0.000000 11 H 2.477004 3.502054 4.201595 2.191962 2.506102 12 H 4.337416 2.192042 2.506223 3.502004 4.202371 13 C 3.284246 2.931510 3.961003 2.495547 3.476312 14 H 4.230173 3.332299 4.424763 2.742821 3.757422 15 H 3.292571 3.950507 4.918231 3.469577 4.330431 16 C 3.848068 2.495251 3.475904 2.930474 3.960631 17 H 4.896344 2.740802 3.755857 3.328971 4.421769 18 H 4.114820 3.469814 4.330724 3.950688 4.919638 19 C 5.238141 1.510869 2.153471 2.413418 3.167922 20 O 6.284188 2.509034 2.887590 3.624868 4.332626 21 C 4.628256 2.413331 3.168204 1.510751 2.152422 22 O 5.278989 3.624677 4.332806 2.509066 2.886688 23 O 5.569521 2.399271 3.126757 2.399291 3.125972 11 12 13 14 15 11 H 0.000000 12 H 4.814742 0.000000 13 C 2.197960 3.489678 0.000000 14 H 2.532854 4.187580 1.120473 0.000000 15 H 2.511024 4.169937 1.119215 1.807367 0.000000 16 C 3.489461 2.198086 1.525687 2.185593 2.183265 17 H 4.185921 2.533432 2.185639 2.307929 2.930378 18 H 4.171577 2.511089 2.183304 2.928665 2.303307 19 C 4.380996 2.860454 3.487453 3.447797 4.585334 20 O 5.561949 3.107950 4.420943 4.342921 5.466173 21 C 2.861126 4.380564 2.944979 2.570028 3.970146 22 O 3.109337 5.561359 3.578028 2.941610 4.439566 23 O 4.086656 4.085920 3.505892 3.070954 4.599861 16 17 18 19 20 16 C 0.000000 17 H 1.120725 0.000000 18 H 1.119184 1.807180 0.000000 19 C 2.943870 2.566494 3.968239 0.000000 20 O 3.576978 2.938998 4.436782 1.219907 0.000000 21 C 3.486082 3.443408 4.584210 2.286128 3.404113 22 O 4.419418 4.338154 5.464856 3.403694 4.417336 23 O 3.504401 3.066307 4.597622 1.398440 2.219073 21 22 23 21 C 0.000000 22 O 1.219736 0.000000 23 O 1.398535 2.218600 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342132 -0.672869 -0.661463 2 6 0 -1.122504 -1.289862 -0.032755 3 6 0 -1.123353 1.289453 -0.033388 4 6 0 -2.342783 0.671423 -0.661353 5 1 0 -3.132007 -1.317370 -1.055995 6 1 0 -3.133308 1.315289 -1.055580 7 6 0 0.088316 -0.774643 -0.825409 8 1 0 0.056625 -1.181289 -1.869573 9 6 0 0.087943 0.774626 -0.825298 10 1 0 0.057357 1.181415 -1.869496 11 1 0 -1.151271 2.407123 -0.048121 12 1 0 -1.149503 -2.407619 -0.046792 13 6 0 -1.030137 0.763148 1.405737 14 1 0 -0.096267 1.155508 1.884695 15 1 0 -1.900380 1.150998 1.993014 16 6 0 -1.028345 -0.762538 1.406003 17 1 0 -0.092246 -1.152417 1.883222 18 1 0 -1.895910 -1.152303 1.995908 19 6 0 1.411761 -1.142809 -0.196384 20 8 0 1.950458 -2.208539 0.053011 21 6 0 1.411301 1.143319 -0.196682 22 8 0 1.950095 2.208797 0.052742 23 8 0 2.146511 0.000388 0.133581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2960457 0.9029448 0.6742618 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3490364427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\3_exo_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001372 -0.000031 0.001378 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159908540103 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9966 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 -0.000084428 0.000243532 0.000127641 2 6 -0.000112629 0.000130784 0.000042577 3 6 0.000093398 -0.000100611 0.000057316 4 6 0.000176583 -0.000231905 -0.000098053 5 1 -0.000008827 0.000016153 0.000005430 6 1 0.000001997 -0.000023495 -0.000005686 7 6 -0.000001199 -0.000069570 0.000088638 8 1 0.000030324 0.000023066 -0.000022867 9 6 -0.000109381 -0.000019104 -0.000060206 10 1 -0.000026344 -0.000047747 0.000032944 11 1 0.000001592 0.000013043 -0.000006829 12 1 -0.000029667 0.000028200 0.000016856 13 6 0.000015760 -0.000226418 -0.000053446 14 1 0.000051146 0.000045336 -0.000062481 15 1 0.000038664 0.000003940 0.000003812 16 6 -0.000089354 0.000086988 -0.000049887 17 1 -0.000057332 0.000015385 -0.000026261 18 1 -0.000049236 -0.000011633 -0.000027875 19 6 0.000005164 -0.000007267 -0.000047334 20 8 -0.000028355 0.000051296 0.000025817 21 6 0.000209827 -0.000206512 0.000085038 22 8 -0.000102427 0.000318082 0.000002814 23 8 0.000074725 -0.000031542 -0.000027957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318082 RMS 0.000091547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330659 RMS 0.000052019 Search for a local minimum. Step number 14 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 7 8 9 10 11 12 13 14 DE= -6.86D-06 DEPred=-6.41D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 4.2283D+00 1.1479D-01 Trust test= 1.07D+00 RLast= 3.83D-02 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00294 0.00537 0.00646 0.00965 0.01261 Eigenvalues --- 0.01701 0.01878 0.02062 0.02912 0.03099 Eigenvalues --- 0.03313 0.03858 0.04476 0.04610 0.04648 Eigenvalues --- 0.04982 0.05103 0.05210 0.05322 0.05527 Eigenvalues --- 0.05851 0.06506 0.07601 0.07849 0.07940 Eigenvalues --- 0.08061 0.08277 0.08719 0.09575 0.10671 Eigenvalues --- 0.12187 0.15828 0.15965 0.16099 0.19208 Eigenvalues --- 0.21608 0.22674 0.24476 0.24668 0.26363 Eigenvalues --- 0.26596 0.26987 0.28210 0.29167 0.29844 Eigenvalues --- 0.31313 0.34654 0.35701 0.36458 0.36928 Eigenvalues --- 0.37143 0.37225 0.37228 0.37229 0.37243 Eigenvalues --- 0.37316 0.37429 0.40092 0.46563 0.50566 Eigenvalues --- 0.57134 0.82924 1.04373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.06245672D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89320 0.21155 -0.13175 -0.03990 0.06690 Iteration 1 RMS(Cart)= 0.00070759 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84305 -0.00006 -0.00034 0.00016 -0.00018 2.84287 R2 2.54034 -0.00030 -0.00029 -0.00017 -0.00046 2.53989 R3 2.06572 -0.00001 0.00001 -0.00003 -0.00002 2.06570 R4 2.90295 -0.00006 0.00006 -0.00004 0.00002 2.90297 R5 2.11304 -0.00004 -0.00002 -0.00008 -0.00009 2.11294 R6 2.90118 -0.00017 -0.00004 -0.00041 -0.00045 2.90073 R7 2.84296 0.00000 -0.00012 0.00005 -0.00007 2.84289 R8 2.90269 -0.00007 -0.00002 0.00004 0.00002 2.90271 R9 2.11293 0.00001 -0.00003 0.00005 0.00002 2.11295 R10 2.90106 -0.00010 -0.00002 -0.00005 -0.00008 2.90099 R11 2.06569 0.00000 -0.00001 0.00004 0.00002 2.06572 R12 2.11839 -0.00001 -0.00002 -0.00001 -0.00003 2.11835 R13 2.92769 -0.00009 -0.00010 0.00018 0.00008 2.92778 R14 2.85513 0.00004 0.00010 -0.00001 0.00009 2.85522 R15 2.11848 0.00000 -0.00011 0.00003 -0.00007 2.11841 R16 2.85491 0.00013 0.00031 0.00008 0.00039 2.85529 R17 2.11739 0.00007 0.00011 0.00013 0.00025 2.11763 R18 2.11501 -0.00001 0.00003 -0.00007 -0.00004 2.11497 R19 2.88313 -0.00026 -0.00018 -0.00055 -0.00074 2.88239 R20 2.11786 -0.00004 0.00004 -0.00018 -0.00014 2.11773 R21 2.11495 -0.00002 0.00001 -0.00003 -0.00003 2.11493 R22 2.30529 -0.00005 0.00011 -0.00019 -0.00007 2.30522 R23 2.64267 0.00000 0.00012 -0.00012 -0.00001 2.64266 R24 2.30497 0.00033 0.00022 0.00009 0.00031 2.30528 R25 2.64285 0.00005 0.00011 -0.00012 0.00000 2.64284 A1 1.99376 0.00001 -0.00005 -0.00005 -0.00010 1.99366 A2 2.08840 0.00001 0.00004 0.00006 0.00010 2.08850 A3 2.20095 -0.00002 0.00001 0.00000 0.00000 2.20096 A4 1.86063 0.00006 0.00037 0.00023 0.00059 1.86123 A5 1.96615 -0.00001 -0.00013 0.00008 -0.00005 1.96610 A6 1.87600 -0.00001 0.00009 -0.00033 -0.00025 1.87575 A7 1.92604 -0.00001 -0.00009 0.00001 -0.00008 1.92596 A8 1.89655 -0.00003 -0.00028 0.00025 -0.00002 1.89653 A9 1.93542 0.00000 0.00005 -0.00022 -0.00017 1.93525 A10 1.86117 0.00004 0.00012 0.00006 0.00018 1.86134 A11 1.96590 0.00001 -0.00003 -0.00003 -0.00006 1.96584 A12 1.87515 0.00000 0.00025 0.00018 0.00042 1.87557 A13 1.92616 -0.00002 0.00002 -0.00006 -0.00004 1.92612 A14 1.89706 -0.00003 -0.00024 -0.00020 -0.00044 1.89662 A15 1.93538 0.00001 -0.00011 0.00005 -0.00006 1.93532 A16 1.99374 0.00000 0.00002 -0.00005 -0.00003 1.99371 A17 2.20104 -0.00002 -0.00004 -0.00002 -0.00006 2.20098 A18 2.08834 0.00003 0.00001 0.00007 0.00008 2.08843 A19 1.91418 0.00003 0.00020 0.00005 0.00025 1.91443 A20 1.91258 -0.00004 -0.00004 0.00000 -0.00003 1.91254 A21 1.97564 0.00001 -0.00040 0.00028 -0.00012 1.97552 A22 1.94208 0.00000 -0.00004 0.00004 0.00001 1.94209 A23 1.90092 -0.00001 0.00021 -0.00029 -0.00008 1.90084 A24 1.81714 0.00001 0.00005 -0.00010 -0.00004 1.81710 A25 1.91282 -0.00002 -0.00013 -0.00020 -0.00033 1.91249 A26 1.91461 0.00000 0.00004 0.00000 0.00004 1.91464 A27 1.97627 -0.00003 -0.00022 -0.00017 -0.00039 1.97588 A28 1.94207 0.00000 -0.00002 0.00013 0.00011 1.94218 A29 1.81715 0.00000 -0.00001 -0.00007 -0.00007 1.81707 A30 1.89960 0.00004 0.00034 0.00032 0.00065 1.90025 A31 1.90845 -0.00001 -0.00011 -0.00020 -0.00031 1.90814 A32 1.90273 0.00003 0.00004 0.00053 0.00057 1.90330 A33 1.92097 -0.00001 -0.00005 0.00013 0.00007 1.92105 A34 1.87802 0.00001 0.00006 -0.00012 -0.00006 1.87795 A35 1.92743 0.00001 0.00003 -0.00035 -0.00032 1.92711 A36 1.92555 -0.00003 0.00003 0.00002 0.00005 1.92560 A37 1.92116 0.00003 -0.00007 0.00000 -0.00006 1.92110 A38 1.90794 -0.00002 -0.00015 0.00017 0.00002 1.90796 A39 1.90371 -0.00002 0.00004 -0.00039 -0.00035 1.90336 A40 1.92723 -0.00001 -0.00008 -0.00005 -0.00013 1.92710 A41 1.92564 -0.00002 0.00006 -0.00004 0.00002 1.92565 A42 1.87746 0.00003 0.00020 0.00031 0.00051 1.87797 A43 2.32513 0.00002 0.00005 0.00006 0.00011 2.32525 A44 1.93827 0.00003 0.00002 0.00013 0.00015 1.93842 A45 2.01963 -0.00005 -0.00006 -0.00020 -0.00026 2.01937 A46 2.32568 -0.00005 -0.00003 -0.00022 -0.00025 2.32543 A47 1.93833 -0.00002 -0.00003 0.00006 0.00003 1.93836 A48 2.01903 0.00006 0.00007 0.00014 0.00022 2.01925 A49 1.91362 -0.00003 -0.00004 -0.00004 -0.00007 1.91355 D1 -1.02679 0.00002 0.00066 0.00017 0.00083 -1.02596 D2 3.14137 0.00000 0.00061 -0.00005 0.00056 -3.14125 D3 1.00417 0.00001 0.00057 0.00041 0.00098 1.00515 D4 2.12696 0.00001 0.00059 -0.00017 0.00042 2.12738 D5 0.01193 -0.00001 0.00054 -0.00039 0.00015 0.01208 D6 -2.12527 0.00000 0.00050 0.00007 0.00057 -2.12471 D7 0.00068 -0.00003 -0.00085 -0.00016 -0.00101 -0.00033 D8 -3.12831 -0.00001 -0.00059 -0.00016 -0.00075 -3.12905 D9 3.12920 -0.00002 -0.00078 0.00021 -0.00057 3.12863 D10 0.00022 0.00001 -0.00052 0.00021 -0.00030 -0.00009 D11 -1.16087 -0.00002 -0.00004 -0.00039 -0.00043 -1.16130 D12 0.97580 -0.00002 0.00002 -0.00030 -0.00028 0.97552 D13 2.99556 -0.00003 -0.00017 -0.00025 -0.00042 2.99514 D14 0.97953 0.00001 -0.00002 -0.00014 -0.00016 0.97938 D15 3.11620 0.00000 0.00004 -0.00005 -0.00001 3.11620 D16 -1.14722 -0.00001 -0.00015 0.00000 -0.00015 -1.14737 D17 3.10513 -0.00002 -0.00019 -0.00024 -0.00043 3.10470 D18 -1.04138 -0.00003 -0.00013 -0.00015 -0.00028 -1.04167 D19 0.97838 -0.00004 -0.00032 -0.00010 -0.00043 0.97795 D20 -0.95934 0.00000 0.00007 -0.00100 -0.00093 -0.96027 D21 -3.07905 0.00000 0.00030 -0.00104 -0.00074 -3.07980 D22 1.15570 -0.00002 0.00012 -0.00129 -0.00117 1.15453 D23 1.04788 0.00005 0.00040 -0.00078 -0.00038 1.04750 D24 -1.07184 0.00005 0.00063 -0.00082 -0.00019 -1.07203 D25 -3.12027 0.00003 0.00045 -0.00107 -0.00062 -3.12089 D26 -3.11544 0.00001 0.00014 -0.00074 -0.00060 -3.11604 D27 1.04803 0.00001 0.00037 -0.00078 -0.00041 1.04761 D28 -1.00041 0.00000 0.00019 -0.00103 -0.00084 -1.00125 D29 1.02559 0.00002 0.00054 0.00028 0.00082 1.02641 D30 -2.12773 0.00000 0.00030 0.00028 0.00057 -2.12715 D31 3.14096 0.00002 0.00063 0.00023 0.00085 -3.14137 D32 -0.01235 0.00000 0.00039 0.00022 0.00061 -0.01174 D33 -1.00582 0.00004 0.00064 0.00040 0.00103 -1.00478 D34 2.12406 0.00002 0.00040 0.00039 0.00079 2.12484 D35 -0.97482 0.00002 0.00020 -0.00036 -0.00017 -0.97499 D36 1.16227 0.00000 0.00011 -0.00034 -0.00022 1.16205 D37 -2.99512 0.00004 0.00042 -0.00005 0.00037 -2.99475 D38 -3.11533 0.00000 0.00015 -0.00033 -0.00018 -3.11551 D39 -0.97824 -0.00002 0.00007 -0.00030 -0.00024 -0.97847 D40 1.14755 0.00002 0.00037 -0.00001 0.00036 1.14791 D41 1.04190 0.00002 0.00043 -0.00023 0.00020 1.04211 D42 -3.10419 0.00000 0.00034 -0.00020 0.00014 -3.10404 D43 -0.97840 0.00004 0.00065 0.00009 0.00074 -0.97766 D44 3.08203 -0.00002 -0.00011 -0.00134 -0.00144 3.08058 D45 -1.15233 0.00000 -0.00007 -0.00130 -0.00137 -1.15370 D46 0.96186 -0.00002 -0.00005 -0.00085 -0.00090 0.96096 D47 1.07437 -0.00005 -0.00025 -0.00139 -0.00165 1.07272 D48 3.12320 -0.00003 -0.00021 -0.00135 -0.00157 3.12163 D49 -1.04580 -0.00005 -0.00019 -0.00091 -0.00110 -1.04690 D50 -1.04595 -0.00001 -0.00005 -0.00122 -0.00127 -1.04722 D51 1.00288 0.00002 -0.00001 -0.00118 -0.00120 1.00168 D52 3.11707 0.00000 0.00001 -0.00074 -0.00073 3.11634 D53 -0.00056 0.00000 -0.00024 0.00038 0.00014 -0.00042 D54 -2.12121 0.00002 -0.00019 0.00043 0.00025 -2.12097 D55 2.11857 -0.00003 -0.00057 0.00004 -0.00053 2.11804 D56 2.11941 0.00002 -0.00003 0.00047 0.00044 2.11984 D57 -0.00125 0.00003 0.00002 0.00053 0.00054 -0.00071 D58 -2.04465 -0.00002 -0.00037 0.00013 -0.00024 -2.04489 D59 -2.11882 0.00001 0.00022 0.00010 0.00032 -2.11850 D60 2.04371 0.00003 0.00027 0.00016 0.00042 2.04414 D61 0.00031 -0.00003 -0.00011 -0.00024 -0.00035 -0.00004 D62 1.07245 0.00002 -0.00095 0.00067 -0.00028 1.07216 D63 -2.08922 0.00005 0.00030 -0.00006 0.00024 -2.08898 D64 -1.06171 -0.00002 -0.00109 0.00062 -0.00047 -1.06218 D65 2.05980 0.00002 0.00016 -0.00010 0.00006 2.05986 D66 -3.13502 -0.00002 -0.00117 0.00076 -0.00041 -3.13543 D67 -0.01350 0.00002 0.00008 0.00003 0.00011 -0.01339 D68 -1.07204 -0.00002 0.00105 -0.00113 -0.00008 -1.07212 D69 2.08931 0.00000 -0.00016 0.00001 -0.00015 2.08916 D70 3.13480 0.00002 0.00132 -0.00076 0.00057 3.13537 D71 0.01296 0.00003 0.00011 0.00038 0.00050 0.01346 D72 1.06213 0.00000 0.00119 -0.00102 0.00017 1.06231 D73 -2.05971 0.00001 -0.00002 0.00012 0.00011 -2.05960 D74 -0.00152 0.00000 -0.00024 0.00120 0.00096 -0.00056 D75 2.10665 -0.00001 -0.00051 0.00137 0.00086 2.10751 D76 -2.10339 0.00002 -0.00028 0.00170 0.00142 -2.10196 D77 -2.11032 0.00001 -0.00009 0.00159 0.00150 -2.10882 D78 -0.00216 0.00000 -0.00037 0.00177 0.00140 -0.00076 D79 2.07099 0.00003 -0.00014 0.00210 0.00196 2.07296 D80 2.09896 0.00001 -0.00020 0.00195 0.00175 2.10071 D81 -2.07606 0.00000 -0.00048 0.00213 0.00165 -2.07441 D82 -0.00291 0.00003 -0.00025 0.00246 0.00221 -0.00070 D83 0.02238 0.00000 -0.00001 0.00021 0.00020 0.02258 D84 -3.13545 0.00003 0.00100 -0.00037 0.00063 -3.13482 D85 -0.02216 -0.00002 -0.00006 -0.00038 -0.00045 -0.02261 D86 3.13539 -0.00001 -0.00105 0.00055 -0.00050 3.13490 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.004672 0.001800 NO RMS Displacement 0.000708 0.001200 YES Predicted change in Energy=-8.307641D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.847856 -0.000514 0.170140 2 6 0 -1.434616 0.364237 -0.194370 3 6 0 -3.015154 2.385047 0.067665 4 6 0 -3.671654 1.052692 0.306476 5 1 0 -3.116573 -1.050830 0.309951 6 1 0 -4.730024 1.011912 0.576892 7 6 0 -1.507616 1.136168 -1.520516 8 1 0 -1.855080 0.451597 -2.337360 9 6 0 -2.456898 2.350417 -1.362926 10 1 0 -3.302416 2.303817 -2.097504 11 1 0 -3.723665 3.241615 0.188110 12 1 0 -0.772880 -0.530674 -0.301306 13 6 0 -1.841675 2.503111 1.050340 14 1 0 -1.289968 3.458957 0.856091 15 1 0 -2.242612 2.549952 2.094200 16 6 0 -0.906646 1.308076 0.894964 17 1 0 0.124158 1.651388 0.620297 18 1 0 -0.830281 0.746056 1.859767 19 6 0 -0.187735 1.750455 -1.924787 20 8 0 0.907027 1.280567 -2.187039 21 6 0 -1.588382 3.542156 -1.692209 22 8 0 -1.799339 4.742813 -1.737760 23 8 0 -0.291023 3.141321 -2.027002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504379 0.000000 3 C 2.393615 2.578844 0.000000 4 C 1.344051 2.393565 1.504392 0.000000 5 H 1.093124 2.255157 3.445902 2.175530 0.000000 6 H 2.175548 3.445873 2.255126 1.093131 2.632372 7 C 2.438567 1.536187 2.520851 2.833360 3.274495 8 H 2.734514 2.185595 3.296687 3.263606 3.294982 9 C 2.833729 2.521011 1.536046 2.438571 3.847359 10 H 3.264778 3.297357 2.185651 2.735099 4.133283 11 H 3.358387 3.696666 1.118125 2.192739 4.336876 12 H 2.192910 1.118121 3.696669 3.358472 2.477316 13 C 2.838184 2.507943 1.535136 2.450688 3.847601 14 H 3.855577 3.271342 2.179716 3.429958 4.896215 15 H 3.251646 3.266154 2.175054 2.734942 4.112539 16 C 2.450729 1.535002 2.508007 2.838452 3.284882 17 H 3.429911 2.179499 3.270923 3.855530 4.230914 18 H 2.735473 2.174968 3.266741 3.252713 3.295126 19 C 3.811935 2.543748 3.516655 4.195604 4.628103 20 O 4.614825 3.208377 4.656938 5.218607 5.278231 21 C 4.195847 3.516580 2.543961 3.812112 5.238276 22 O 5.219063 4.656931 3.208866 4.615350 6.284467 23 O 4.608249 3.518316 3.518589 4.608271 5.569490 6 7 8 9 10 6 H 0.000000 7 C 3.846879 0.000000 8 H 4.131842 1.120983 0.000000 9 C 3.274384 1.549314 2.217482 0.000000 10 H 3.295372 2.217572 2.362844 1.121015 0.000000 11 H 2.476992 3.501883 4.201644 2.191950 2.506182 12 H 4.337025 2.191956 2.506297 3.501948 4.202286 13 C 3.284873 2.930773 3.960479 2.495129 3.475975 14 H 4.230835 3.330312 4.422860 2.741281 3.756063 15 H 3.294694 3.950339 4.918536 3.469503 4.330606 16 C 3.848000 2.495048 3.475773 2.930500 3.960565 17 H 4.896314 2.740660 3.755611 3.329214 4.421935 18 H 4.113933 3.469479 4.330449 3.950394 4.919153 19 C 5.237960 1.510916 2.153436 2.413450 3.168165 20 O 6.283935 2.509104 2.887736 3.624878 4.332951 21 C 4.628269 2.413458 3.168423 1.510956 2.153058 22 O 5.278840 3.624939 4.333263 2.509271 2.887448 23 O 5.569504 2.399430 3.126854 2.399488 3.126479 11 12 13 14 15 11 H 0.000000 12 H 4.814231 0.000000 13 C 2.197889 3.489000 0.000000 14 H 2.533044 4.186179 1.120604 0.000000 15 H 2.510994 4.169990 1.119191 1.807411 0.000000 16 C 3.489099 2.197716 1.525297 2.185117 2.182941 17 H 4.185851 2.532869 2.185147 2.307088 2.929405 18 H 4.170603 2.510691 2.182965 2.928909 2.302972 19 C 4.380718 2.860355 3.486170 3.444876 4.584099 20 O 5.561507 3.107840 4.419344 4.339679 5.464483 21 C 2.861007 4.380365 2.943696 2.567062 3.968549 22 O 3.108955 5.561176 3.576529 2.938674 4.437234 23 O 4.086540 4.085800 3.504549 3.067737 4.598122 16 17 18 19 20 16 C 0.000000 17 H 1.120653 0.000000 18 H 1.119171 1.807448 0.000000 19 C 2.943387 2.566036 3.967938 0.000000 20 O 3.576158 2.937946 4.436280 1.219868 0.000000 21 C 3.485591 3.443179 4.583605 2.286065 3.403926 22 O 4.418774 4.337878 5.464005 3.403888 4.417400 23 O 3.503950 3.066018 4.597290 1.398437 2.218861 21 22 23 21 C 0.000000 22 O 1.219900 0.000000 23 O 1.398533 2.218886 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342911 -0.672232 -0.660332 2 6 0 -1.122896 -1.289395 -0.032772 3 6 0 -1.123043 1.289449 -0.033337 4 6 0 -2.342870 0.671818 -0.660833 5 1 0 -3.133392 -1.316504 -1.053999 6 1 0 -3.133269 1.315868 -1.055046 7 6 0 0.087881 -0.774614 -0.825799 8 1 0 0.056109 -1.181326 -1.869915 9 6 0 0.087938 0.774699 -0.825799 10 1 0 0.056934 1.181518 -1.869931 11 1 0 -1.150822 2.407135 -0.047807 12 1 0 -1.150171 -2.407096 -0.046758 13 6 0 -1.028520 0.762925 1.405579 14 1 0 -0.093276 1.154224 1.883028 15 1 0 -1.897239 1.151505 1.994581 16 6 0 -1.027966 -0.762371 1.405792 17 1 0 -0.092034 -1.152864 1.882665 18 1 0 -1.895956 -1.151467 1.995488 19 6 0 1.411334 -1.143053 -0.196838 20 8 0 1.949732 -2.208790 0.052982 21 6 0 1.411436 1.143012 -0.196761 22 8 0 1.950145 2.208610 0.053136 23 8 0 2.146475 -0.000123 0.133169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962238 0.9030786 0.6743379 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3676373685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\3_exo_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 -0.000123 0.000112 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909322296 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 0.9966 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 0.000012073 -0.000024677 -0.000028271 2 6 -0.000013749 -0.000000434 -0.000063261 3 6 0.000009204 0.000013140 0.000032039 4 6 -0.000023969 0.000018341 0.000003138 5 1 -0.000001088 -0.000004391 0.000001550 6 1 0.000000770 -0.000004547 0.000005279 7 6 -0.000026358 -0.000028017 0.000043837 8 1 0.000022348 0.000009119 -0.000011121 9 6 0.000002125 0.000010875 -0.000040997 10 1 0.000002380 -0.000011957 0.000014676 11 1 -0.000002142 0.000012629 -0.000006133 12 1 -0.000007928 -0.000021083 -0.000006977 13 6 -0.000056481 0.000034653 0.000012587 14 1 0.000006842 0.000033482 -0.000022625 15 1 -0.000006416 0.000008285 -0.000004539 16 6 0.000057262 -0.000014559 0.000031250 17 1 0.000017541 0.000004266 -0.000003026 18 1 0.000005492 -0.000007171 0.000007718 19 6 -0.000038270 0.000002011 0.000009232 20 8 0.000042691 -0.000021046 -0.000010912 21 6 0.000049734 0.000012509 0.000025009 22 8 -0.000006527 -0.000051570 0.000006286 23 8 -0.000045533 0.000030142 0.000005261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063261 RMS 0.000023866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073400 RMS 0.000014076 Search for a local minimum. Step number 15 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 7 8 9 10 11 12 13 14 15 DE= -7.82D-07 DEPred=-8.31D-07 R= 9.42D-01 Trust test= 9.42D-01 RLast= 7.72D-03 DXMaxT set to 2.51D+00 ITU= 0 1 1 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00285 0.00551 0.00651 0.00967 0.01281 Eigenvalues --- 0.01699 0.01971 0.02019 0.02910 0.03078 Eigenvalues --- 0.03312 0.03865 0.04453 0.04599 0.04645 Eigenvalues --- 0.04940 0.05091 0.05200 0.05318 0.05506 Eigenvalues --- 0.05769 0.06432 0.07575 0.07845 0.07968 Eigenvalues --- 0.08057 0.08281 0.08719 0.09543 0.10676 Eigenvalues --- 0.12177 0.15825 0.15843 0.16047 0.19208 Eigenvalues --- 0.21607 0.23226 0.24424 0.24867 0.26308 Eigenvalues --- 0.26661 0.27975 0.28720 0.29204 0.29959 Eigenvalues --- 0.31478 0.35064 0.35643 0.36349 0.36903 Eigenvalues --- 0.37166 0.37225 0.37228 0.37231 0.37267 Eigenvalues --- 0.37341 0.37894 0.40557 0.46502 0.51098 Eigenvalues --- 0.59969 0.87144 1.04854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.82881687D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92065 0.10230 -0.03989 -0.00216 0.01911 Iteration 1 RMS(Cart)= 0.00024682 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84287 0.00001 0.00007 -0.00007 0.00001 2.84287 R2 2.53989 0.00004 0.00004 -0.00004 0.00000 2.53989 R3 2.06570 0.00000 0.00000 0.00001 0.00001 2.06572 R4 2.90297 -0.00004 0.00004 -0.00014 -0.00010 2.90288 R5 2.11294 0.00001 0.00001 0.00001 0.00002 2.11296 R6 2.90073 0.00006 0.00012 0.00009 0.00021 2.90094 R7 2.84289 0.00002 0.00001 0.00002 0.00003 2.84292 R8 2.90271 -0.00001 0.00004 0.00004 0.00007 2.90278 R9 2.11295 0.00001 0.00001 0.00001 0.00002 2.11297 R10 2.90099 -0.00002 0.00002 -0.00004 -0.00002 2.90096 R11 2.06572 0.00000 0.00001 -0.00001 0.00000 2.06572 R12 2.11835 0.00000 -0.00002 0.00000 -0.00002 2.11833 R13 2.92778 0.00000 -0.00002 0.00001 -0.00001 2.92777 R14 2.85522 0.00000 0.00001 0.00003 0.00004 2.85525 R15 2.11841 -0.00001 -0.00003 -0.00001 -0.00004 2.11837 R16 2.85529 -0.00003 0.00001 0.00000 0.00001 2.85530 R17 2.11763 0.00004 0.00007 0.00003 0.00011 2.11774 R18 2.11497 0.00000 -0.00001 0.00000 -0.00001 2.11495 R19 2.88239 0.00007 0.00008 0.00011 0.00019 2.88259 R20 2.11773 0.00002 0.00002 0.00001 0.00003 2.11776 R21 2.11493 0.00001 -0.00001 0.00002 0.00001 2.11494 R22 2.30522 0.00005 0.00002 0.00003 0.00005 2.30527 R23 2.64266 0.00002 0.00003 0.00003 0.00005 2.64271 R24 2.30528 -0.00005 -0.00001 0.00000 -0.00001 2.30527 R25 2.64284 -0.00004 0.00000 -0.00009 -0.00010 2.64275 A1 1.99366 0.00000 0.00001 0.00001 0.00002 1.99368 A2 2.08850 0.00000 0.00001 -0.00001 0.00000 2.08850 A3 2.20096 0.00000 -0.00002 0.00000 -0.00002 2.20093 A4 1.86123 0.00000 0.00000 0.00004 0.00005 1.86127 A5 1.96610 -0.00001 -0.00004 -0.00007 -0.00012 1.96598 A6 1.87575 0.00001 0.00003 0.00004 0.00007 1.87582 A7 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A8 1.89653 -0.00001 -0.00004 -0.00005 -0.00009 1.89644 A9 1.93525 0.00001 0.00005 0.00004 0.00009 1.93534 A10 1.86134 -0.00002 0.00005 -0.00004 0.00001 1.86136 A11 1.96584 0.00000 0.00002 0.00004 0.00006 1.96590 A12 1.87557 0.00002 0.00004 0.00010 0.00014 1.87572 A13 1.92612 0.00001 -0.00001 -0.00006 -0.00007 1.92605 A14 1.89662 -0.00001 -0.00010 -0.00005 -0.00015 1.89647 A15 1.93532 -0.00001 -0.00001 0.00001 0.00000 1.93532 A16 1.99371 0.00000 -0.00001 0.00000 -0.00001 1.99371 A17 2.20098 0.00000 -0.00001 -0.00003 -0.00004 2.20094 A18 2.08843 0.00001 0.00002 0.00003 0.00005 2.08847 A19 1.91443 0.00001 0.00007 0.00007 0.00014 1.91457 A20 1.91254 0.00001 -0.00007 0.00005 -0.00002 1.91252 A21 1.97552 -0.00001 -0.00004 -0.00001 -0.00005 1.97547 A22 1.94209 0.00000 0.00006 0.00002 0.00007 1.94216 A23 1.90084 0.00000 -0.00003 -0.00011 -0.00014 1.90071 A24 1.81710 0.00000 0.00000 -0.00002 -0.00002 1.81708 A25 1.91249 0.00002 0.00009 -0.00005 0.00004 1.91253 A26 1.91464 0.00000 0.00002 0.00000 0.00002 1.91466 A27 1.97588 -0.00002 -0.00018 -0.00008 -0.00026 1.97561 A28 1.94218 -0.00001 -0.00002 0.00001 -0.00002 1.94216 A29 1.81707 0.00000 -0.00001 0.00000 -0.00001 1.81706 A30 1.90025 0.00002 0.00010 0.00013 0.00023 1.90048 A31 1.90814 -0.00001 -0.00002 -0.00014 -0.00016 1.90798 A32 1.90330 -0.00001 -0.00003 0.00008 0.00004 1.90335 A33 1.92105 0.00000 -0.00002 0.00000 -0.00003 1.92102 A34 1.87795 0.00000 0.00002 0.00000 0.00002 1.87797 A35 1.92711 0.00001 0.00007 -0.00005 0.00002 1.92713 A36 1.92560 0.00001 -0.00002 0.00012 0.00011 1.92570 A37 1.92110 -0.00002 0.00000 -0.00005 -0.00005 1.92105 A38 1.90796 0.00000 -0.00001 -0.00002 -0.00003 1.90793 A39 1.90336 0.00001 0.00004 -0.00003 0.00001 1.90338 A40 1.92710 0.00001 -0.00003 0.00002 -0.00002 1.92709 A41 1.92565 0.00001 0.00000 0.00005 0.00005 1.92571 A42 1.87797 0.00000 -0.00001 0.00004 0.00003 1.87800 A43 2.32525 0.00000 -0.00002 0.00002 0.00001 2.32525 A44 1.93842 -0.00001 0.00001 -0.00001 0.00000 1.93842 A45 2.01937 0.00001 0.00001 -0.00001 -0.00001 2.01937 A46 2.32543 -0.00002 -0.00006 -0.00007 -0.00012 2.32531 A47 1.93836 0.00001 0.00002 0.00002 0.00005 1.93841 A48 2.01925 0.00001 0.00003 0.00004 0.00008 2.01933 A49 1.91355 0.00000 -0.00004 0.00001 -0.00002 1.91352 D1 -1.02596 0.00000 0.00001 -0.00018 -0.00017 -1.02613 D2 -3.14125 0.00000 0.00004 -0.00017 -0.00013 -3.14138 D3 1.00515 -0.00001 -0.00002 -0.00020 -0.00022 1.00493 D4 2.12738 0.00000 0.00000 0.00012 0.00011 2.12749 D5 0.01208 0.00000 0.00003 0.00013 0.00015 0.01223 D6 -2.12471 -0.00001 -0.00003 0.00010 0.00007 -2.12464 D7 -0.00033 0.00000 -0.00007 0.00034 0.00027 -0.00006 D8 -3.12905 0.00000 -0.00004 0.00022 0.00018 -3.12888 D9 3.12863 0.00000 -0.00006 0.00003 -0.00003 3.12860 D10 -0.00009 -0.00001 -0.00002 -0.00010 -0.00013 -0.00021 D11 -1.16130 -0.00001 0.00007 -0.00037 -0.00030 -1.16160 D12 0.97552 0.00000 0.00014 -0.00027 -0.00013 0.97539 D13 2.99514 0.00000 0.00008 -0.00027 -0.00019 2.99495 D14 0.97938 -0.00001 0.00002 -0.00043 -0.00041 0.97896 D15 3.11620 -0.00001 0.00009 -0.00033 -0.00024 3.11595 D16 -1.14737 -0.00001 0.00003 -0.00034 -0.00030 -1.14768 D17 3.10470 -0.00001 0.00006 -0.00041 -0.00036 3.10434 D18 -1.04167 -0.00001 0.00013 -0.00032 -0.00019 -1.04186 D19 0.97795 -0.00001 0.00007 -0.00032 -0.00025 0.97770 D20 -0.96027 0.00000 0.00014 -0.00026 -0.00012 -0.96039 D21 -3.07980 0.00000 0.00018 -0.00024 -0.00006 -3.07985 D22 1.15453 0.00000 0.00018 -0.00025 -0.00008 1.15445 D23 1.04750 0.00000 0.00014 -0.00022 -0.00008 1.04742 D24 -1.07203 0.00000 0.00018 -0.00020 -0.00001 -1.07204 D25 -3.12089 0.00000 0.00018 -0.00021 -0.00003 -3.12092 D26 -3.11604 0.00000 0.00015 -0.00022 -0.00008 -3.11612 D27 1.04761 0.00000 0.00019 -0.00020 -0.00001 1.04760 D28 -1.00125 0.00000 0.00018 -0.00021 -0.00003 -1.00128 D29 1.02641 -0.00001 -0.00006 -0.00019 -0.00025 1.02616 D30 -2.12715 -0.00001 -0.00009 -0.00007 -0.00016 -2.12732 D31 -3.14137 -0.00001 -0.00002 -0.00027 -0.00029 3.14153 D32 -0.01174 -0.00001 -0.00005 -0.00015 -0.00020 -0.01194 D33 -1.00478 -0.00001 0.00001 -0.00016 -0.00015 -1.00493 D34 2.12484 0.00000 -0.00002 -0.00004 -0.00006 2.12478 D35 -0.97499 0.00000 0.00020 -0.00026 -0.00006 -0.97505 D36 1.16205 0.00000 0.00024 -0.00028 -0.00004 1.16201 D37 -2.99475 0.00000 0.00026 -0.00017 0.00008 -2.99467 D38 -3.11551 0.00000 0.00014 -0.00024 -0.00011 -3.11561 D39 -0.97847 0.00000 0.00018 -0.00027 -0.00009 -0.97856 D40 1.14791 0.00000 0.00020 -0.00016 0.00004 1.14795 D41 1.04211 0.00001 0.00022 -0.00018 0.00004 1.04214 D42 -3.10404 0.00001 0.00027 -0.00021 0.00006 -3.10399 D43 -0.97766 0.00002 0.00029 -0.00010 0.00018 -0.97748 D44 3.08058 -0.00001 0.00016 -0.00049 -0.00033 3.08026 D45 -1.15370 -0.00001 0.00016 -0.00053 -0.00037 -1.15407 D46 0.96096 -0.00001 0.00011 -0.00034 -0.00023 0.96073 D47 1.07272 0.00001 0.00013 -0.00048 -0.00034 1.07238 D48 3.12163 0.00000 0.00013 -0.00051 -0.00038 3.12124 D49 -1.04690 0.00000 0.00008 -0.00032 -0.00024 -1.04714 D50 -1.04722 0.00001 0.00022 -0.00038 -0.00016 -1.04738 D51 1.00168 0.00000 0.00021 -0.00041 -0.00020 1.00148 D52 3.11634 0.00001 0.00016 -0.00022 -0.00006 3.11628 D53 -0.00042 0.00001 -0.00025 0.00044 0.00019 -0.00023 D54 -2.12097 0.00000 -0.00032 0.00046 0.00015 -2.12082 D55 2.11804 -0.00001 -0.00042 0.00031 -0.00011 2.11793 D56 2.11984 0.00002 -0.00017 0.00057 0.00040 2.12024 D57 -0.00071 0.00001 -0.00024 0.00060 0.00036 -0.00035 D58 -2.04489 0.00000 -0.00034 0.00044 0.00010 -2.04478 D59 -2.11850 0.00001 -0.00017 0.00044 0.00027 -2.11823 D60 2.04414 0.00001 -0.00024 0.00047 0.00022 2.04436 D61 -0.00004 -0.00001 -0.00034 0.00031 -0.00003 -0.00007 D62 1.07216 0.00000 0.00030 -0.00025 0.00005 1.07222 D63 -2.08898 0.00000 0.00034 -0.00028 0.00006 -2.08892 D64 -1.06218 0.00000 0.00026 -0.00025 0.00001 -1.06217 D65 2.05986 0.00000 0.00029 -0.00028 0.00001 2.05988 D66 -3.13543 0.00000 0.00020 -0.00021 0.00000 -3.13543 D67 -0.01339 0.00001 0.00024 -0.00023 0.00000 -0.01338 D68 -1.07212 0.00001 0.00053 -0.00054 -0.00001 -1.07213 D69 2.08916 0.00002 0.00037 -0.00041 -0.00004 2.08912 D70 3.13537 0.00000 0.00052 -0.00044 0.00008 3.13545 D71 0.01346 0.00001 0.00036 -0.00031 0.00005 0.01351 D72 1.06231 0.00000 0.00050 -0.00050 0.00000 1.06230 D73 -2.05960 0.00001 0.00034 -0.00037 -0.00003 -2.05963 D74 -0.00056 0.00001 -0.00015 0.00045 0.00030 -0.00025 D75 2.10751 0.00000 -0.00018 0.00040 0.00023 2.10774 D76 -2.10196 0.00000 -0.00021 0.00049 0.00028 -2.10168 D77 -2.10882 0.00001 -0.00015 0.00066 0.00051 -2.10831 D78 -0.00076 0.00001 -0.00018 0.00061 0.00044 -0.00032 D79 2.07296 0.00001 -0.00021 0.00070 0.00049 2.07345 D80 2.10071 0.00000 -0.00021 0.00062 0.00040 2.10111 D81 -2.07441 0.00000 -0.00024 0.00057 0.00033 -2.07408 D82 -0.00070 0.00000 -0.00027 0.00066 0.00039 -0.00032 D83 0.02258 0.00000 -0.00002 0.00005 0.00003 0.02261 D84 -3.13482 0.00000 0.00001 0.00003 0.00004 -3.13479 D85 -0.02261 0.00000 -0.00022 0.00017 -0.00005 -0.02266 D86 3.13490 0.00001 -0.00035 0.00028 -0.00007 3.13482 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001508 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-7.504358D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5044 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3441 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5362 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1181 -DE/DX = 0.0 ! ! R6 R(2,16) 1.535 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.5044 -DE/DX = 0.0 ! ! R8 R(3,9) 1.536 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1181 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5351 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0931 -DE/DX = 0.0 ! ! R12 R(7,8) 1.121 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5493 -DE/DX = 0.0 ! ! R14 R(7,19) 1.5109 -DE/DX = 0.0 ! ! R15 R(9,10) 1.121 -DE/DX = 0.0 ! ! R16 R(9,21) 1.511 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1206 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1192 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5253 -DE/DX = 0.0001 ! ! R20 R(16,17) 1.1207 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1192 -DE/DX = 0.0 ! ! R22 R(19,20) 1.2199 -DE/DX = 0.0 ! ! R23 R(19,23) 1.3984 -DE/DX = 0.0 ! ! R24 R(21,22) 1.2199 -DE/DX = 0.0 ! ! R25 R(21,23) 1.3985 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.2284 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6623 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.1055 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.6404 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.6493 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.4725 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.3495 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.663 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.8817 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.6472 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.6343 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.4624 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.3584 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.6686 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.8858 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.2313 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.1067 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6579 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.6889 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5806 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.1892 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.2734 -DE/DX = 0.0 ! ! A23 A(8,7,19) 108.9102 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.112 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5776 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.7008 -DE/DX = 0.0 ! ! A27 A(3,9,21) 113.2095 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.2785 -DE/DX = 0.0 ! ! A29 A(7,9,21) 104.1106 -DE/DX = 0.0 ! ! A30 A(10,9,21) 108.8766 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.3285 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.0512 -DE/DX = 0.0 ! ! A33 A(3,13,16) 110.068 -DE/DX = 0.0 ! ! A34 A(14,13,15) 107.5987 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.4153 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.3287 -DE/DX = 0.0 ! ! A37 A(2,16,13) 110.071 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.3179 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.0547 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.4148 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.3318 -DE/DX = 0.0 ! ! A42 A(17,16,18) 107.5999 -DE/DX = 0.0 ! ! A43 A(7,19,20) 133.2268 -DE/DX = 0.0 ! ! A44 A(7,19,23) 111.0634 -DE/DX = 0.0 ! ! A45 A(20,19,23) 115.7015 -DE/DX = 0.0 ! ! A46 A(9,21,22) 133.2376 -DE/DX = 0.0 ! ! A47 A(9,21,23) 111.0597 -DE/DX = 0.0 ! ! A48 A(22,21,23) 115.6944 -DE/DX = 0.0 ! ! A49 A(19,23,21) 109.6381 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -58.783 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.9804 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.5907 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.8897 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.6922 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.7366 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.019 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.2815 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.2575 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.005 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -66.5375 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.8933 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 171.6089 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 56.1141 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.5449 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -65.7396 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 177.886 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -59.6832 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 56.0324 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -55.0193 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.4593 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.1497 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 60.0172 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -61.4228 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.8137 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.5362 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 60.0238 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.3671 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.8088 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.8769 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 180.0128 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.6728 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.5697 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.7446 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.8626 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 66.5804 -DE/DX = 0.0 ! ! D37 D(4,3,9,21) -171.5866 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.5055 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -56.0624 -DE/DX = 0.0 ! ! D40 D(11,3,9,21) 65.7705 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 59.7083 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -177.8487 -DE/DX = 0.0 ! ! D43 D(13,3,9,21) -56.0157 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.5045 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.102 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 55.0591 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 61.4625 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.856 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -59.9829 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -60.0014 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.392 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.5531 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.024 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.5225 -DE/DX = 0.0 ! ! D55 D(2,7,9,21) 121.3546 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.458 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0404 -DE/DX = 0.0 ! ! D58 D(8,7,9,21) -117.1634 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -121.381 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 117.1205 -DE/DX = 0.0 ! ! D61 D(19,7,9,21) -0.0024 -DE/DX = 0.0 ! ! D62 D(2,7,19,20) 61.4305 -DE/DX = 0.0 ! ! D63 D(2,7,19,23) -119.6897 -DE/DX = 0.0 ! ! D64 D(8,7,19,20) -60.8583 -DE/DX = 0.0 ! ! D65 D(8,7,19,23) 118.0215 -DE/DX = 0.0 ! ! D66 D(9,7,19,20) -179.6468 -DE/DX = 0.0 ! ! D67 D(9,7,19,23) -0.7669 -DE/DX = 0.0 ! ! D68 D(3,9,21,22) -61.4279 -DE/DX = 0.0 ! ! D69 D(3,9,21,23) 119.7 -DE/DX = 0.0 ! ! D70 D(7,9,21,22) 179.6432 -DE/DX = 0.0 ! ! D71 D(7,9,21,23) 0.7711 -DE/DX = 0.0 ! ! D72 D(10,9,21,22) 60.8656 -DE/DX = 0.0 ! ! D73 D(10,9,21,23) -118.0065 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) -0.0318 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 120.7514 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -120.4337 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -120.8266 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) -0.0433 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 118.7716 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 120.3616 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -118.8551 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) -0.0402 -DE/DX = 0.0 ! ! D83 D(7,19,23,21) 1.2937 -DE/DX = 0.0 ! ! D84 D(20,19,23,21) -179.6121 -DE/DX = 0.0 ! ! D85 D(9,21,23,19) -1.2954 -DE/DX = 0.0 ! ! D86 D(22,21,23,19) 179.6165 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.847856 -0.000514 0.170140 2 6 0 -1.434616 0.364237 -0.194370 3 6 0 -3.015154 2.385047 0.067665 4 6 0 -3.671654 1.052692 0.306476 5 1 0 -3.116573 -1.050830 0.309951 6 1 0 -4.730024 1.011912 0.576892 7 6 0 -1.507616 1.136168 -1.520516 8 1 0 -1.855080 0.451597 -2.337360 9 6 0 -2.456898 2.350417 -1.362926 10 1 0 -3.302416 2.303817 -2.097504 11 1 0 -3.723665 3.241615 0.188110 12 1 0 -0.772880 -0.530674 -0.301306 13 6 0 -1.841675 2.503111 1.050340 14 1 0 -1.289968 3.458957 0.856091 15 1 0 -2.242612 2.549952 2.094200 16 6 0 -0.906646 1.308076 0.894964 17 1 0 0.124158 1.651388 0.620297 18 1 0 -0.830281 0.746056 1.859767 19 6 0 -0.187735 1.750455 -1.924787 20 8 0 0.907027 1.280567 -2.187039 21 6 0 -1.588382 3.542156 -1.692209 22 8 0 -1.799339 4.742813 -1.737760 23 8 0 -0.291023 3.141321 -2.027002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504379 0.000000 3 C 2.393615 2.578844 0.000000 4 C 1.344051 2.393565 1.504392 0.000000 5 H 1.093124 2.255157 3.445902 2.175530 0.000000 6 H 2.175548 3.445873 2.255126 1.093131 2.632372 7 C 2.438567 1.536187 2.520851 2.833360 3.274495 8 H 2.734514 2.185595 3.296687 3.263606 3.294982 9 C 2.833729 2.521011 1.536046 2.438571 3.847359 10 H 3.264778 3.297357 2.185651 2.735099 4.133283 11 H 3.358387 3.696666 1.118125 2.192739 4.336876 12 H 2.192910 1.118121 3.696669 3.358472 2.477316 13 C 2.838184 2.507943 1.535136 2.450688 3.847601 14 H 3.855577 3.271342 2.179716 3.429958 4.896215 15 H 3.251646 3.266154 2.175054 2.734942 4.112539 16 C 2.450729 1.535002 2.508007 2.838452 3.284882 17 H 3.429911 2.179499 3.270923 3.855530 4.230914 18 H 2.735473 2.174968 3.266741 3.252713 3.295126 19 C 3.811935 2.543748 3.516655 4.195604 4.628103 20 O 4.614825 3.208377 4.656938 5.218607 5.278231 21 C 4.195847 3.516580 2.543961 3.812112 5.238276 22 O 5.219063 4.656931 3.208866 4.615350 6.284467 23 O 4.608249 3.518316 3.518589 4.608271 5.569490 6 7 8 9 10 6 H 0.000000 7 C 3.846879 0.000000 8 H 4.131842 1.120983 0.000000 9 C 3.274384 1.549314 2.217482 0.000000 10 H 3.295372 2.217572 2.362844 1.121015 0.000000 11 H 2.476992 3.501883 4.201644 2.191950 2.506182 12 H 4.337025 2.191956 2.506297 3.501948 4.202286 13 C 3.284873 2.930773 3.960479 2.495129 3.475975 14 H 4.230835 3.330312 4.422860 2.741281 3.756063 15 H 3.294694 3.950339 4.918536 3.469503 4.330606 16 C 3.848000 2.495048 3.475773 2.930500 3.960565 17 H 4.896314 2.740660 3.755611 3.329214 4.421935 18 H 4.113933 3.469479 4.330449 3.950394 4.919153 19 C 5.237960 1.510916 2.153436 2.413450 3.168165 20 O 6.283935 2.509104 2.887736 3.624878 4.332951 21 C 4.628269 2.413458 3.168423 1.510956 2.153058 22 O 5.278840 3.624939 4.333263 2.509271 2.887448 23 O 5.569504 2.399430 3.126854 2.399488 3.126479 11 12 13 14 15 11 H 0.000000 12 H 4.814231 0.000000 13 C 2.197889 3.489000 0.000000 14 H 2.533044 4.186179 1.120604 0.000000 15 H 2.510994 4.169990 1.119191 1.807411 0.000000 16 C 3.489099 2.197716 1.525297 2.185117 2.182941 17 H 4.185851 2.532869 2.185147 2.307088 2.929405 18 H 4.170603 2.510691 2.182965 2.928909 2.302972 19 C 4.380718 2.860355 3.486170 3.444876 4.584099 20 O 5.561507 3.107840 4.419344 4.339679 5.464483 21 C 2.861007 4.380365 2.943696 2.567062 3.968549 22 O 3.108955 5.561176 3.576529 2.938674 4.437234 23 O 4.086540 4.085800 3.504549 3.067737 4.598122 16 17 18 19 20 16 C 0.000000 17 H 1.120653 0.000000 18 H 1.119171 1.807448 0.000000 19 C 2.943387 2.566036 3.967938 0.000000 20 O 3.576158 2.937946 4.436280 1.219868 0.000000 21 C 3.485591 3.443179 4.583605 2.286065 3.403926 22 O 4.418774 4.337878 5.464005 3.403888 4.417400 23 O 3.503950 3.066018 4.597290 1.398437 2.218861 21 22 23 21 C 0.000000 22 O 1.219900 0.000000 23 O 1.398533 2.218886 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342911 -0.672232 -0.660332 2 6 0 -1.122896 -1.289395 -0.032772 3 6 0 -1.123043 1.289449 -0.033337 4 6 0 -2.342870 0.671818 -0.660833 5 1 0 -3.133392 -1.316504 -1.053999 6 1 0 -3.133269 1.315868 -1.055046 7 6 0 0.087881 -0.774614 -0.825799 8 1 0 0.056109 -1.181326 -1.869915 9 6 0 0.087938 0.774699 -0.825799 10 1 0 0.056934 1.181518 -1.869931 11 1 0 -1.150822 2.407135 -0.047807 12 1 0 -1.150171 -2.407096 -0.046758 13 6 0 -1.028520 0.762925 1.405579 14 1 0 -0.093276 1.154224 1.883028 15 1 0 -1.897239 1.151505 1.994581 16 6 0 -1.027966 -0.762371 1.405792 17 1 0 -0.092034 -1.152864 1.882665 18 1 0 -1.895956 -1.151467 1.995488 19 6 0 1.411334 -1.143053 -0.196838 20 8 0 1.949732 -2.208790 0.052982 21 6 0 1.411436 1.143012 -0.196761 22 8 0 1.950145 2.208610 0.053136 23 8 0 2.146475 -0.000123 0.133169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962238 0.9030786 0.6743379 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59340 -1.48294 -1.45386 -1.37368 -1.21544 Alpha occ. eigenvalues -- -1.21098 -1.17974 -0.97502 -0.90162 -0.87236 Alpha occ. eigenvalues -- -0.84116 -0.79482 -0.69154 -0.68124 -0.66652 Alpha occ. eigenvalues -- -0.66010 -0.63042 -0.59975 -0.58577 -0.56732 Alpha occ. eigenvalues -- -0.55267 -0.54985 -0.53140 -0.51674 -0.51226 Alpha occ. eigenvalues -- -0.50697 -0.48909 -0.46003 -0.44735 -0.44300 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38789 Alpha virt. eigenvalues -- 0.00602 0.01997 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08988 0.09106 0.10257 0.11277 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12751 0.13202 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14482 0.14961 0.15744 0.16064 Alpha virt. eigenvalues -- 0.16075 0.16578 0.16663 0.17933 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163528 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.066967 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.066958 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163563 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854439 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854443 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.136938 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857631 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.136847 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857659 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877501 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877485 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.164484 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902757 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.901368 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.164505 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.902773 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901354 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.694757 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.254962 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.694784 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254932 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.249363 Mulliken charges: 1 1 C -0.163528 2 C -0.066967 3 C -0.066958 4 C -0.163563 5 H 0.145561 6 H 0.145557 7 C -0.136938 8 H 0.142369 9 C -0.136847 10 H 0.142341 11 H 0.122499 12 H 0.122515 13 C -0.164484 14 H 0.097243 15 H 0.098632 16 C -0.164505 17 H 0.097227 18 H 0.098646 19 C 0.305243 20 O -0.254962 21 C 0.305216 22 O -0.254932 23 O -0.249363 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017967 2 C 0.055549 3 C 0.055540 4 C -0.018007 7 C 0.005431 9 C 0.005494 13 C 0.031391 16 C 0.031367 19 C 0.305243 20 O -0.254962 21 C 0.305216 22 O -0.254932 23 O -0.249363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9909 Y= 0.0008 Z= -1.6551 Tot= 5.2581 N-N= 4.753676373685D+02 E-N=-8.523457330443D+02 KE=-4.740237322044D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RAM1|ZDO|C10H10O3|LKB10|24-Oct-201 3|0||# opt am1 geom=connectivity||Title Card Required||0,1|C,-2.847855 8825,-0.0005138003,0.1701403349|C,-1.4346160659,0.3642369603,-0.194369 7476|C,-3.0151540004,2.3850471919,0.0676646659|C,-3.6716537572,1.05269 15467,0.3064759351|H,-3.1165728048,-1.0508298712,0.3099511609|H,-4.730 0236245,1.0119116299,0.5768923251|C,-1.507615599,1.1361682989,-1.52051 64248|H,-1.855079516,0.4515965614,-2.3373595373|C,-2.4568983694,2.3504 172784,-1.3629262097|H,-3.3024155167,2.3038168242,-2.0975035549|H,-3.7 236648441,3.2416152092,0.1881104225|H,-0.7728803395,-0.5306739268,-0.3 013062124|C,-1.8416745988,2.5031110558,1.0503396269|H,-1.28996821,3.45 89565424,0.8560906736|H,-2.2426122899,2.549951796,2.0942000201|C,-0.90 6645662,1.3080755747,0.8949640771|H,0.1241582703,1.6513878772,0.620296 5892|H,-0.8302806412,0.7460556018,1.8597670797|C,-0.1877354476,1.75045 52435,-1.9247865462|O,0.9070272104,1.2805665005,-2.1870389985|C,-1.588 3819243,3.5421558926,-1.6922094912|O,-1.7993392538,4.7428131328,-1.737 7599781|O,-0.291023223,3.14132148,-2.0270022703||Version=EM64W-G09RevD .01|State=1-A|HF=-0.1599093|RMSD=3.424e-009|RMSF=2.387e-005|Dipole=-1. 4671773,-1.2452488,0.7591576|PG=C01 [X(C10H10O3)]||@ COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 15:41:22 2013.