Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4064. 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 21-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA2\exo_DA_try3.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 2.34272 0.72559 -0.65998 H 3.13321 1.31706 -1.05344 C 2.34326 -0.72441 -0.66017 H 3.13403 -1.31526 -1.05395 C 1.30535 1.36729 0.08702 H 1.14983 2.40723 -0.04686 C 1.32576 -1.37536 0.09931 H 1.15101 -2.40697 -0.04782 C 1.02691 0.76243 1.40579 H 0.09042 1.15252 1.88201 H 1.89429 1.15195 1.99613 C 1.02802 -0.76301 1.40553 H 1.89662 -1.15144 1.99463 H 0.09261 -1.15473 1.88259 C -0.27067 0.69695 -0.94584 H -0.05622 1.18164 -1.87004 C -0.29016 -0.68846 -0.95875 H -0.05625 -1.18131 -1.87026 C -1.41138 1.14284 -0.19699 C -1.41096 -1.14316 -0.19705 O -2.14621 -0.00022 0.13304 O -1.94981 2.20845 0.05323 O -1.9493 -2.20885 0.05296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0628 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.45 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4304 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0628 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.4268 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.06 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4774 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.0 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0566 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.473 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.05 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1207 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1192 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5254 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1191 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1207 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0654 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3856 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4356 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0623 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4294 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.3984 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.2198 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.3985 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.2198 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.7934 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.8881 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 116.6776 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.7986 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 117.1221 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 118.3066 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 118.7242 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 114.7842 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 98.7101 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 119.1283 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 98.5102 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 100.0934 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 119.292 calculate D2E/DX2 analytically ! ! A14 A(3,7,12) 115.2448 calculate D2E/DX2 analytically ! ! A15 A(3,7,17) 97.731 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 119.7304 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 97.1758 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 99.152 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 113.2224 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 100.503 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 114.1503 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.5985 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.4115 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.3385 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 114.5828 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 99.5331 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 113.6324 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.3383 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.4168 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 107.6037 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 97.8676 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.5493 calculate D2E/DX2 analytically ! ! A33 A(5,15,19) 104.6352 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 116.72 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 118.1094 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 107.7126 calculate D2E/DX2 analytically ! ! A37 A(7,17,15) 108.6107 calculate D2E/DX2 analytically ! ! A38 A(7,17,18) 96.5365 calculate D2E/DX2 analytically ! ! A39 A(7,17,20) 103.6775 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 117.955 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 108.9127 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 118.837 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 106.6647 calculate D2E/DX2 analytically ! ! A44 A(15,19,22) 136.8079 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 115.7034 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 106.143 calculate D2E/DX2 analytically ! ! A47 A(17,20,23) 137.1528 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 115.6955 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 109.6377 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0139 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 169.7245 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -170.7128 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -0.9744 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 21.2118 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -128.6058 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,15) 125.9665 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -167.6126 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) 42.5699 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,15) -62.8579 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 166.0246 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,12) -40.6991 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,17) 63.2744 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -23.6553 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,12) 129.621 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,17) -126.4055 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) -168.9348 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) 76.5993 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) -41.4688 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) 41.3779 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) -73.088 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 168.8439 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -64.3618 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) -178.8277 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 63.1042 calculate D2E/DX2 analytically ! ! D26 D(1,5,15,16) -64.8813 calculate D2E/DX2 analytically ! ! D27 D(1,5,15,17) 57.5677 calculate D2E/DX2 analytically ! ! D28 D(1,5,15,19) 173.2705 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) 56.0853 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) 178.5343 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,19) -65.7629 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 177.8585 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -59.6924 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,19) 56.0104 calculate D2E/DX2 analytically ! ! D35 D(3,7,12,9) 39.6786 calculate D2E/DX2 analytically ! ! D36 D(3,7,12,13) -77.9918 calculate D2E/DX2 analytically ! ! D37 D(3,7,12,14) 167.915 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -167.1704 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) 75.1592 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) -38.9339 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -63.4189 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) 178.9107 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 64.8175 calculate D2E/DX2 analytically ! ! D44 D(3,7,17,15) -57.5299 calculate D2E/DX2 analytically ! ! D45 D(3,7,17,18) 64.9134 calculate D2E/DX2 analytically ! ! D46 D(3,7,17,20) -173.248 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) -178.5099 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) -56.0666 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,20) 65.7721 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,15) 59.7166 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,18) -177.8401 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,20) -56.0015 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) 0.8836 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) 112.2178 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) -128.9573 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) 129.7807 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -118.8852 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -0.0602 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) -111.404 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -0.0699 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 118.7551 calculate D2E/DX2 analytically ! ! D62 D(5,15,17,7) -0.0202 calculate D2E/DX2 analytically ! ! D63 D(5,15,17,18) -108.3626 calculate D2E/DX2 analytically ! ! D64 D(5,15,17,20) 112.259 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,7) 110.6119 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 2.2694 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) -137.109 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,7) -113.7852 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) 137.8723 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -1.5061 calculate D2E/DX2 analytically ! ! D71 D(5,15,19,21) -122.1846 calculate D2E/DX2 analytically ! ! D72 D(5,15,19,22) 69.2053 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,21) 130.3648 calculate D2E/DX2 analytically ! ! D74 D(16,15,19,22) -38.2453 calculate D2E/DX2 analytically ! ! D75 D(17,15,19,21) -4.5235 calculate D2E/DX2 analytically ! ! D76 D(17,15,19,22) -173.1336 calculate D2E/DX2 analytically ! ! D77 D(7,17,20,21) 122.4424 calculate D2E/DX2 analytically ! ! D78 D(7,17,20,23) -70.1832 calculate D2E/DX2 analytically ! ! D79 D(15,17,20,21) 6.9383 calculate D2E/DX2 analytically ! ! D80 D(15,17,20,23) 174.3128 calculate D2E/DX2 analytically ! ! D81 D(18,17,20,21) -132.028 calculate D2E/DX2 analytically ! ! D82 D(18,17,20,23) 35.3464 calculate D2E/DX2 analytically ! ! D83 D(15,19,21,20) 9.0318 calculate D2E/DX2 analytically ! ! D84 D(22,19,21,20) -179.5958 calculate D2E/DX2 analytically ! ! D85 D(17,20,21,19) -9.8853 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,19) 179.6094 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.342716 0.725590 -0.659980 2 1 0 3.133214 1.317064 -1.053439 3 6 0 2.343256 -0.724410 -0.660172 4 1 0 3.134034 -1.315259 -1.053947 5 6 0 1.305352 1.367291 0.087016 6 1 0 1.149829 2.407234 -0.046861 7 6 0 1.325758 -1.375364 0.099305 8 1 0 1.151007 -2.406969 -0.047817 9 6 0 1.026910 0.762430 1.405795 10 1 0 0.090424 1.152521 1.882009 11 1 0 1.894290 1.151945 1.996125 12 6 0 1.028017 -0.763008 1.405531 13 1 0 1.896617 -1.151436 1.994625 14 1 0 0.092613 -1.154728 1.882586 15 6 0 -0.270671 0.696953 -0.945844 16 1 0 -0.056217 1.181643 -1.870037 17 6 0 -0.290158 -0.688459 -0.958748 18 1 0 -0.056246 -1.181310 -1.870258 19 6 0 -1.411385 1.142844 -0.196986 20 6 0 -1.410964 -1.143158 -0.197049 21 8 0 -2.146207 -0.000220 0.133039 22 8 0 -1.949811 2.208450 0.053228 23 8 0 -1.949302 -2.208849 0.052959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.062797 0.000000 3 C 1.450000 2.224030 0.000000 4 H 2.224064 2.632324 1.062776 0.000000 5 C 1.430352 2.155050 2.451682 3.441213 0.000000 6 H 2.151005 2.476991 3.406994 4.336847 1.059996 7 C 2.454532 3.441641 1.426832 2.145569 2.742759 8 H 3.407028 4.336917 2.151149 2.477201 3.779820 9 C 2.449516 3.285113 2.865603 3.847999 1.477351 10 H 3.422981 4.231135 3.880825 4.896258 2.178113 11 H 2.727226 3.295761 3.283016 4.114244 2.009458 12 C 2.865431 3.847738 2.449178 3.284710 2.520629 13 H 3.281640 4.112585 2.725763 3.294212 3.214429 14 H 3.881135 4.896454 3.422892 4.230749 3.324965 15 C 2.629132 3.461582 2.989062 3.956349 2.000000 16 H 2.725271 3.295094 3.294583 4.132581 2.391315 17 C 3.003469 3.968699 2.650530 3.482389 2.804529 18 H 3.294854 4.133005 2.725927 3.295784 3.490020 19 C 3.805488 4.627877 4.218827 5.238080 2.740746 20 C 4.218607 5.237906 3.805785 4.628272 3.709639 21 O 4.615854 5.569134 4.616157 5.569489 3.712878 22 O 4.597100 5.277919 5.247955 6.283935 3.362258 23 O 5.247917 6.283960 4.597626 5.278640 4.835567 6 7 8 9 10 6 H 0.000000 7 C 3.789507 0.000000 8 H 4.814203 1.056594 0.000000 9 C 2.197885 2.523170 3.489051 0.000000 10 H 2.533216 3.330809 4.185575 1.120695 0.000000 11 H 2.510730 3.210677 4.170856 1.119179 1.807472 12 C 3.489228 1.473043 2.197716 1.525438 2.185260 13 H 4.170070 1.992050 2.510751 2.183115 2.929715 14 H 4.186651 2.179316 2.532738 2.185346 2.307250 15 C 2.398135 2.816988 3.530149 2.686672 2.886985 16 H 2.506110 3.510904 4.201906 3.475626 3.755023 17 C 3.533895 2.050000 2.420749 3.070962 3.406457 18 H 4.202028 2.413871 2.506190 3.960287 4.421288 19 C 2.860250 3.731101 4.380556 2.942601 2.564711 20 C 4.380125 2.762498 2.860627 3.484767 3.441916 21 O 4.085590 3.734528 4.086168 3.502886 3.064347 22 O 3.107619 4.855430 5.561239 3.575091 2.936321 23 O 5.560827 3.379772 3.108266 4.417748 4.336440 11 12 13 14 15 11 H 0.000000 12 C 2.183180 0.000000 13 H 2.303382 1.119095 0.000000 14 H 2.929108 1.120717 1.807483 0.000000 15 C 3.680932 3.057293 4.093902 3.400105 0.000000 16 H 4.330424 3.960628 4.918580 4.423004 1.065386 17 C 4.109766 2.707943 3.703882 2.904669 1.385609 18 H 4.919105 3.475830 4.330345 3.755889 2.104375 19 C 3.967028 3.485830 4.583640 3.444629 1.435560 20 C 4.582818 2.943027 3.967820 2.566274 2.290627 21 O 4.596106 3.503823 4.597306 3.066940 2.273251 22 O 4.434881 4.418794 5.463777 4.339241 2.470279 23 O 5.462969 3.575519 4.436134 2.937367 3.501299 16 17 18 19 20 16 H 0.000000 17 C 2.093432 0.000000 18 H 2.362953 1.062294 0.000000 19 C 2.153388 2.278399 3.168269 0.000000 20 C 3.168427 1.429385 2.153217 2.286002 0.000000 21 O 3.126846 2.260661 3.126676 1.398384 1.398515 22 O 2.887729 3.488642 4.333112 1.219847 3.403861 23 O 4.333257 2.467365 2.887604 3.403774 1.219839 21 22 23 21 O 0.000000 22 O 2.218821 0.000000 23 O 2.218834 4.417299 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 -2.325792 -0.730442 -0.712404 2 1 0 -3.106080 -1.323730 -1.123136 3 6 0 -2.328875 0.719553 -0.714164 4 1 0 -3.111512 1.308587 -1.126486 5 6 0 -1.304591 -1.369523 0.058720 6 1 0 -1.144231 -2.409325 -0.070463 7 6 0 -1.330091 1.373103 0.067599 8 1 0 -1.153846 2.404865 -0.076610 9 6 0 -1.057333 -0.762806 1.382851 10 1 0 -0.131257 -1.150736 1.880696 11 1 0 -1.937253 -1.153256 1.953684 12 6 0 -1.061114 0.762626 1.380925 13 1 0 -1.943592 1.150115 1.949660 14 1 0 -0.137512 1.156505 1.878748 15 6 0 0.293376 -0.697446 -0.938683 16 1 0 0.100887 -1.183471 -1.867002 17 6 0 0.310718 0.687985 -0.952626 18 1 0 0.096770 1.179477 -1.869757 19 6 0 1.417512 -1.140531 -0.163554 20 6 0 1.413077 1.145465 -0.166078 21 8 0 2.142614 0.004180 0.181901 22 8 0 1.951969 -2.204918 0.100006 23 8 0 1.943705 2.212371 0.094986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2652261 0.8742897 0.6592888 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 472.0939147997 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) = -0.180891232988E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.30D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.64D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.61D-04 Max=6.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.28D-04 Max=1.55D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=3.87D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.63D-06 Max=1.09D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=2.30D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.80D-07 Max=3.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 42 RMS=5.06D-08 Max=7.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=9.18D-09 Max=1.32D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.46D-09 Max=1.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.58445 -1.46468 -1.44554 -1.37087 -1.24664 Alpha occ. eigenvalues -- -1.20410 -1.17522 -0.99206 -0.89285 -0.87844 Alpha occ. eigenvalues -- -0.83522 -0.81377 -0.68394 -0.66919 -0.66555 Alpha occ. eigenvalues -- -0.66220 -0.63040 -0.59677 -0.58078 -0.57027 Alpha occ. eigenvalues -- -0.55733 -0.54501 -0.54179 -0.53709 -0.52639 Alpha occ. eigenvalues -- -0.48649 -0.47619 -0.46472 -0.45159 -0.44250 Alpha occ. eigenvalues -- -0.43137 -0.42275 -0.36584 -0.35498 Alpha virt. eigenvalues -- -0.03375 -0.01221 0.01986 0.05491 0.06258 Alpha virt. eigenvalues -- 0.07948 0.10933 0.11026 0.11321 0.11800 Alpha virt. eigenvalues -- 0.11938 0.12520 0.13322 0.13651 0.13964 Alpha virt. eigenvalues -- 0.14719 0.14981 0.15350 0.15506 0.15805 Alpha virt. eigenvalues -- 0.15941 0.16372 0.16806 0.17307 0.18598 Alpha virt. eigenvalues -- 0.20058 0.23021 0.23441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153096 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.854013 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.160854 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854679 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.046665 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863240 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.039145 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861332 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.150954 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.885928 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.906276 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153084 13 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.905854 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.884786 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.210915 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847266 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.236036 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844504 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.668238 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.664373 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.279436 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.264126 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265200 Mulliken charges: 1 1 C -0.153096 2 H 0.145987 3 C -0.160854 4 H 0.145321 5 C -0.046665 6 H 0.136760 7 C -0.039145 8 H 0.138668 9 C -0.150954 10 H 0.114072 11 H 0.093724 12 C -0.153084 13 H 0.094146 14 H 0.115214 15 C -0.210915 16 H 0.152734 17 C -0.236036 18 H 0.155496 19 C 0.331762 20 C 0.335627 21 O -0.279436 22 O -0.264126 23 O -0.265200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007109 3 C -0.015533 5 C 0.090095 7 C 0.099523 9 C 0.056842 12 C 0.056276 15 C -0.058181 17 C -0.080540 19 C 0.331762 20 C 0.335627 21 O -0.279436 22 O -0.264126 23 O -0.265200 APT charges: 1 1 C -0.153096 2 H 0.145987 3 C -0.160854 4 H 0.145321 5 C -0.046665 6 H 0.136760 7 C -0.039145 8 H 0.138668 9 C -0.150954 10 H 0.114072 11 H 0.093724 12 C -0.153084 13 H 0.094146 14 H 0.115214 15 C -0.210915 16 H 0.152734 17 C -0.236036 18 H 0.155496 19 C 0.331762 20 C 0.335627 21 O -0.279436 22 O -0.264126 23 O -0.265200 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007109 3 C -0.015533 5 C 0.090095 7 C 0.099523 9 C 0.056842 12 C 0.056276 15 C -0.058181 17 C -0.080540 19 C 0.331762 20 C 0.335627 21 O -0.279436 22 O -0.264126 23 O -0.265200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.2254 Y= -0.0091 Z= -1.0223 Tot= 6.3088 N-N= 4.720939147997D+02 E-N=-8.457675799172D+02 KE=-4.732248583697D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 88.834 0.334 109.451 1.160 0.311 44.631 Calling FoFJK, ICntrl= 100147 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 -0.004552677 -0.099160365 0.018136490 2 1 0.014715266 0.008322608 -0.019373989 3 6 -0.002444183 0.098115528 0.018452633 4 1 0.015180922 -0.008152167 -0.019936962 5 6 -0.035990328 -0.046227963 -0.038176769 6 1 -0.003069626 0.031949190 0.000387957 7 6 -0.036021486 0.047499747 -0.039402714 8 1 -0.003284459 -0.034075664 0.000109971 9 6 0.003872525 -0.003538448 0.014174238 10 1 -0.001152323 -0.000005080 -0.002978386 11 1 0.002147917 -0.002940025 0.014389027 12 6 0.004178598 0.003583679 0.016506398 13 1 0.002485315 0.003080192 0.015954491 14 1 -0.001197664 -0.000114458 -0.003302595 15 6 0.071561181 0.073264310 0.006401319 16 1 0.007149139 0.020654631 -0.023902037 17 6 0.076727372 -0.073903571 0.005396891 18 1 0.007447110 -0.020481393 -0.024905142 19 6 -0.042724646 0.019431044 0.006930279 20 6 -0.044699550 -0.018150311 0.004898972 21 8 -0.032792515 0.001398434 0.035699503 22 8 0.001074300 0.005932190 0.006905599 23 8 0.001389814 -0.006482108 0.007634828 ------------------------------------------------------------------- Cartesian Forces: Max 0.099160365 RMS 0.030915063 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071802993 RMS 0.014486096 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05753 0.00066 0.00231 0.00425 0.00939 Eigenvalues --- 0.01133 0.01282 0.01389 0.01882 0.02213 Eigenvalues --- 0.02259 0.02610 0.02826 0.03181 0.03415 Eigenvalues --- 0.03699 0.03717 0.04117 0.04232 0.04300 Eigenvalues --- 0.04477 0.04772 0.05063 0.05269 0.06390 Eigenvalues --- 0.06637 0.07289 0.07678 0.08047 0.08214 Eigenvalues --- 0.08956 0.10178 0.10334 0.10437 0.12342 Eigenvalues --- 0.13579 0.15260 0.17202 0.18379 0.28431 Eigenvalues --- 0.31128 0.32283 0.32348 0.33517 0.35451 Eigenvalues --- 0.38643 0.39692 0.40121 0.40793 0.41114 Eigenvalues --- 0.41725 0.42271 0.42968 0.43912 0.44409 Eigenvalues --- 0.46470 0.48552 0.49511 0.55474 0.60874 Eigenvalues --- 0.73912 1.19502 1.20751 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D69 D6 1 0.58845 0.54157 -0.13082 0.12977 -0.12498 D15 D9 D12 D19 D73 1 0.12168 -0.11972 0.11615 0.11463 0.11411 RFO step: Lambda0=3.320708371D-02 Lambda=-6.93833863D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.03614802 RMS(Int)= 0.00126866 Iteration 2 RMS(Cart)= 0.00120843 RMS(Int)= 0.00047124 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00047124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00840 0.02275 0.00000 0.03171 0.03171 2.04011 R2 2.74010 -0.07180 0.00000 -0.06826 -0.06842 2.67168 R3 2.70297 0.01705 0.00000 -0.02326 -0.02335 2.67963 R4 2.00835 0.02321 0.00000 0.03189 0.03189 2.04024 R5 2.69632 0.01767 0.00000 -0.02095 -0.02101 2.67531 R6 2.00310 0.03175 0.00000 0.03466 0.03466 2.03776 R7 2.79179 0.02032 0.00000 0.00946 0.00941 2.80120 R8 3.77945 -0.03420 0.00000 0.16783 0.16788 3.94733 R9 1.99667 0.03380 0.00000 0.03756 0.03756 2.03424 R10 2.78365 0.02249 0.00000 0.01313 0.01303 2.79668 R11 3.87394 -0.03291 0.00000 0.14010 0.14027 4.01420 R12 2.11781 -0.00030 0.00000 -0.00009 -0.00009 2.11771 R13 2.11494 0.00823 0.00000 0.01103 0.01103 2.12597 R14 2.88266 -0.01122 0.00000 -0.00811 -0.00829 2.87437 R15 2.11478 0.00926 0.00000 0.01178 0.01178 2.12656 R16 2.11785 -0.00037 0.00000 -0.00031 -0.00031 2.11754 R17 2.01329 0.03157 0.00000 0.02501 0.02501 2.03830 R18 2.61842 0.06516 0.00000 0.02858 0.02962 2.64804 R19 2.71282 0.06204 0.00000 0.04255 0.04280 2.75562 R20 2.00744 0.03251 0.00000 0.02719 0.02719 2.03464 R21 2.70115 0.06285 0.00000 0.04581 0.04599 2.74713 R22 2.64256 0.03336 0.00000 0.01522 0.01468 2.65725 R23 2.30518 0.00612 0.00000 0.00073 0.00073 2.30591 R24 2.64281 0.03515 0.00000 0.01604 0.01544 2.65826 R25 2.30516 0.00661 0.00000 0.00086 0.00086 2.30602 A1 2.16060 -0.01070 0.00000 -0.02520 -0.02530 2.13530 A2 2.07499 0.00275 0.00000 0.01513 0.01512 2.09011 A3 2.03641 0.00837 0.00000 0.01586 0.01519 2.05160 A4 2.16069 -0.01047 0.00000 -0.02540 -0.02556 2.13513 A5 2.04417 0.00678 0.00000 0.01319 0.01250 2.05667 A6 2.06484 0.00416 0.00000 0.01892 0.01890 2.08374 A7 2.07213 0.00692 0.00000 0.02003 0.01886 2.09099 A8 2.00336 -0.00268 0.00000 0.03205 0.03125 2.03461 A9 1.72282 -0.00424 0.00000 -0.02949 -0.02892 1.69390 A10 2.07918 -0.00562 0.00000 -0.01312 -0.01426 2.06492 A11 1.71933 -0.00629 0.00000 -0.03281 -0.03288 1.68645 A12 1.74696 0.01346 0.00000 -0.01079 -0.01068 1.73628 A13 2.08204 0.00669 0.00000 0.01669 0.01584 2.09788 A14 2.01140 -0.00236 0.00000 0.02974 0.02913 2.04053 A15 1.70573 -0.00425 0.00000 -0.02485 -0.02438 1.68135 A16 2.08969 -0.00570 0.00000 -0.01744 -0.01820 2.07149 A17 1.69604 -0.00565 0.00000 -0.03011 -0.03026 1.66578 A18 1.73053 0.01313 0.00000 -0.00620 -0.00612 1.72440 A19 1.97610 -0.00316 0.00000 -0.01107 -0.01080 1.96531 A20 1.75411 0.01184 0.00000 0.02868 0.02895 1.78306 A21 1.99230 -0.00452 0.00000 -0.00266 -0.00341 1.98888 A22 1.87795 -0.00178 0.00000 -0.00599 -0.00603 1.87192 A23 1.92704 0.00541 0.00000 0.01136 0.01158 1.93862 A24 1.92577 -0.00778 0.00000 -0.02072 -0.02052 1.90525 A25 1.99985 -0.00575 0.00000 -0.00503 -0.00582 1.99402 A26 1.73718 0.01275 0.00000 0.03318 0.03345 1.77063 A27 1.98326 -0.00276 0.00000 -0.01257 -0.01223 1.97103 A28 1.92577 -0.00774 0.00000 -0.02148 -0.02125 1.90452 A29 1.92714 0.00569 0.00000 0.01250 0.01270 1.93983 A30 1.87804 -0.00211 0.00000 -0.00675 -0.00678 1.87126 A31 1.70811 -0.00138 0.00000 -0.03788 -0.03681 1.67130 A32 1.92945 -0.00923 0.00000 -0.02511 -0.02497 1.90448 A33 1.82623 0.01102 0.00000 -0.02492 -0.02567 1.80056 A34 2.03715 0.00557 0.00000 0.04485 0.04326 2.08041 A35 2.06140 0.00236 0.00000 0.03088 0.02902 2.09042 A36 1.87994 -0.00783 0.00000 -0.00520 -0.00571 1.87423 A37 1.89561 -0.00806 0.00000 -0.01655 -0.01637 1.87924 A38 1.68488 -0.00145 0.00000 -0.03518 -0.03440 1.65048 A39 1.80951 0.01224 0.00000 -0.02097 -0.02180 1.78772 A40 2.05870 0.00560 0.00000 0.03959 0.03837 2.09708 A41 1.90089 -0.01034 0.00000 -0.01347 -0.01358 1.88731 A42 2.07410 0.00333 0.00000 0.02787 0.02651 2.10060 A43 1.86165 0.00871 0.00000 0.01443 0.01485 1.87650 A44 2.38775 -0.00372 0.00000 -0.00848 -0.00912 2.37863 A45 2.01940 -0.00367 0.00000 0.00100 0.00038 2.01979 A46 1.85255 0.00929 0.00000 0.01808 0.01834 1.87089 A47 2.39377 -0.00381 0.00000 -0.01017 -0.01081 2.38296 A48 2.01927 -0.00390 0.00000 0.00042 -0.00018 2.01909 A49 1.91354 0.00112 0.00000 -0.01138 -0.01151 1.90203 D1 -0.00024 -0.00029 0.00000 -0.00003 0.00004 -0.00020 D2 2.96225 0.00337 0.00000 0.04636 0.04563 3.00788 D3 -2.97950 -0.00361 0.00000 -0.04343 -0.04264 -3.02214 D4 -0.01701 0.00004 0.00000 0.00296 0.00295 -0.01406 D5 0.37022 -0.00403 0.00000 -0.02249 -0.02206 0.34816 D6 -2.24459 0.00042 0.00000 -0.09152 -0.09243 -2.33702 D7 2.19853 -0.01193 0.00000 -0.07304 -0.07324 2.12529 D8 -2.92539 -0.00222 0.00000 0.01473 0.01553 -2.90986 D9 0.74298 0.00223 0.00000 -0.05429 -0.05484 0.68815 D10 -1.09708 -0.01012 0.00000 -0.03582 -0.03566 -1.13273 D11 2.89768 0.00222 0.00000 -0.00929 -0.00997 2.88771 D12 -0.71033 -0.00243 0.00000 0.04906 0.04949 -0.66085 D13 1.10435 0.00966 0.00000 0.03676 0.03664 1.14099 D14 -0.41286 0.00408 0.00000 0.02978 0.02953 -0.38334 D15 2.26231 -0.00056 0.00000 0.08813 0.08898 2.35130 D16 -2.20619 0.01153 0.00000 0.07583 0.07614 -2.13005 D17 -2.94847 0.00260 0.00000 0.05668 0.05662 -2.89185 D18 1.33691 -0.00066 0.00000 0.05210 0.05198 1.38889 D19 -0.72377 0.00339 0.00000 0.06043 0.06028 -0.66349 D20 0.72218 0.00302 0.00000 -0.02340 -0.02307 0.69911 D21 -1.27563 -0.00024 0.00000 -0.02798 -0.02771 -1.30333 D22 2.94688 0.00382 0.00000 -0.01965 -0.01941 2.92747 D23 -1.12333 0.00399 0.00000 0.02708 0.02690 -1.09643 D24 -3.12113 0.00073 0.00000 0.02250 0.02226 -3.09887 D25 1.10138 0.00479 0.00000 0.03083 0.03056 1.13193 D26 -1.13239 -0.00522 0.00000 -0.01581 -0.01612 -1.14852 D27 1.00475 -0.00330 0.00000 0.00511 0.00457 1.00931 D28 3.02414 -0.01081 0.00000 -0.02627 -0.02611 2.99803 D29 0.97887 -0.00080 0.00000 -0.01152 -0.01141 0.96746 D30 3.11601 0.00112 0.00000 0.00940 0.00928 3.12529 D31 -1.14778 -0.00639 0.00000 -0.02198 -0.02140 -1.16918 D32 3.10422 -0.00478 0.00000 -0.03836 -0.03836 3.06586 D33 -1.04183 -0.00287 0.00000 -0.01744 -0.01767 -1.05950 D34 0.97757 -0.01037 0.00000 -0.04883 -0.04835 0.92922 D35 0.69252 -0.00269 0.00000 -0.05474 -0.05453 0.63800 D36 -1.36121 0.00121 0.00000 -0.04728 -0.04709 -1.40830 D37 2.93067 -0.00238 0.00000 -0.05310 -0.05295 2.87772 D38 -2.91767 -0.00381 0.00000 0.01372 0.01348 -2.90419 D39 1.31178 0.00009 0.00000 0.02118 0.02092 1.33270 D40 -0.67953 -0.00350 0.00000 0.01535 0.01506 -0.66447 D41 -1.10687 -0.00405 0.00000 -0.03138 -0.03117 -1.13803 D42 3.12258 -0.00015 0.00000 -0.02392 -0.02373 3.09885 D43 1.13128 -0.00373 0.00000 -0.02974 -0.02959 1.10169 D44 -1.00409 0.00263 0.00000 -0.00640 -0.00587 -1.00996 D45 1.13295 0.00535 0.00000 0.01521 0.01544 1.14839 D46 -3.02375 0.01190 0.00000 0.02640 0.02632 -2.99743 D47 -3.11558 -0.00200 0.00000 -0.01096 -0.01082 -3.12640 D48 -0.97855 0.00072 0.00000 0.01066 0.01049 -0.96806 D49 1.14794 0.00727 0.00000 0.02185 0.02137 1.16931 D50 1.04225 0.00220 0.00000 0.01682 0.01701 1.05926 D51 -3.10390 0.00492 0.00000 0.03844 0.03832 -3.06558 D52 -0.97741 0.01147 0.00000 0.04963 0.04920 -0.92821 D53 0.01542 -0.00009 0.00000 -0.00313 -0.00311 0.01231 D54 1.95857 0.00751 0.00000 0.02152 0.02147 1.98004 D55 -2.25073 0.00360 0.00000 0.00750 0.00760 -2.24313 D56 2.26510 -0.00351 0.00000 -0.01070 -0.01077 2.25433 D57 -2.07494 0.00409 0.00000 0.01395 0.01381 -2.06112 D58 -0.00105 0.00019 0.00000 -0.00007 -0.00006 -0.00111 D59 -1.94437 -0.00720 0.00000 -0.02400 -0.02394 -1.96830 D60 -0.00122 0.00040 0.00000 0.00064 0.00065 -0.00057 D61 2.07267 -0.00351 0.00000 -0.01338 -0.01323 2.05944 D62 -0.00035 0.00014 0.00000 0.00038 0.00042 0.00007 D63 -1.89128 0.00439 0.00000 0.03447 0.03498 -1.85631 D64 1.95929 0.00517 0.00000 -0.03937 -0.03934 1.91995 D65 1.93054 -0.00458 0.00000 -0.03814 -0.03882 1.89172 D66 0.03961 -0.00034 0.00000 -0.00406 -0.00427 0.03534 D67 -2.39300 0.00045 0.00000 -0.07790 -0.07858 -2.47158 D68 -1.98593 -0.00387 0.00000 0.04570 0.04573 -1.94020 D69 2.40633 0.00038 0.00000 0.07978 0.08029 2.48661 D70 -0.02629 0.00116 0.00000 0.00594 0.00597 -0.02031 D71 -2.13252 0.01095 0.00000 0.04601 0.04545 -2.08707 D72 1.20786 0.00188 0.00000 -0.00256 -0.00300 1.20486 D73 2.27530 0.00451 0.00000 0.09446 0.09474 2.37004 D74 -0.66751 -0.00455 0.00000 0.04589 0.04629 -0.62122 D75 -0.07895 0.00223 0.00000 0.00240 0.00242 -0.07653 D76 -3.02175 -0.00684 0.00000 -0.04617 -0.04604 -3.06779 D77 2.13702 -0.01132 0.00000 -0.04633 -0.04581 2.09122 D78 -1.22493 -0.00145 0.00000 0.00642 0.00691 -1.21801 D79 0.12110 -0.00370 0.00000 -0.01121 -0.01142 0.10967 D80 3.04233 0.00617 0.00000 0.04155 0.04130 3.08363 D81 -2.30432 -0.00390 0.00000 -0.09106 -0.09141 -2.39573 D82 0.61691 0.00598 0.00000 -0.03830 -0.03869 0.57822 D83 0.15763 -0.00410 0.00000 -0.01057 -0.01067 0.14696 D84 -3.13454 0.00240 0.00000 0.02456 0.02477 -3.10977 D85 -0.17253 0.00442 0.00000 0.01344 0.01365 -0.15888 D86 3.13477 -0.00258 0.00000 -0.02408 -0.02435 3.11043 Item Value Threshold Converged? Maximum Force 0.071803 0.000450 NO RMS Force 0.014486 0.000300 NO Maximum Displacement 0.138081 0.001800 NO RMS Displacement 0.035856 0.001200 NO Predicted change in Energy=-1.607396D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.349056 0.707595 -0.658619 2 1 0 3.134192 1.285415 -1.122493 3 6 0 2.348762 -0.706196 -0.659876 4 1 0 3.133700 -1.283402 -1.125012 5 6 0 1.351266 1.362934 0.106667 6 1 0 1.177892 2.418419 -0.030107 7 6 0 1.365753 -1.367787 0.114870 8 1 0 1.175049 -2.416801 -0.033434 9 6 0 1.020662 0.760606 1.420136 10 1 0 0.067931 1.163516 1.851198 11 1 0 1.862612 1.129539 2.068727 12 6 0 1.020487 -0.760445 1.419535 13 1 0 1.863171 -1.129410 2.067694 14 1 0 0.068667 -1.164711 1.851098 15 6 0 -0.294038 0.703229 -0.998326 16 1 0 -0.037272 1.233508 -1.901819 17 6 0 -0.308020 -0.697946 -1.008577 18 1 0 -0.033183 -1.235045 -1.900338 19 6 0 -1.430207 1.144459 -0.197818 20 6 0 -1.428480 -1.145206 -0.197511 21 8 0 -2.158842 -0.000546 0.170045 22 8 0 -1.939069 2.213544 0.097294 23 8 0 -1.937012 -2.214476 0.097746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079580 0.000000 3 C 1.413792 2.190304 0.000000 4 H 2.190265 2.568818 1.079651 0.000000 5 C 1.417997 2.166949 2.421546 3.420117 0.000000 6 H 2.166465 2.510800 3.395698 4.327526 1.078338 7 C 2.423300 3.420224 1.415713 2.161034 2.730772 8 H 3.395733 4.327897 2.167072 2.512459 3.786433 9 C 2.467522 3.347745 2.870856 3.888532 1.482329 10 H 3.422072 4.273131 3.873436 4.923838 2.174881 11 H 2.802335 3.438764 3.324386 4.199752 2.040987 12 C 2.870359 3.887827 2.468037 3.348712 2.518289 13 H 3.323170 4.198115 2.802597 3.439671 3.212391 14 H 3.873549 4.923699 3.422582 4.273845 3.328226 15 C 2.664838 3.479528 3.014203 3.963854 2.088838 16 H 2.741658 3.266225 3.316328 4.122296 2.445159 17 C 3.026230 3.974358 2.679580 3.493100 2.871276 18 H 3.315234 4.121896 2.737168 3.260769 3.562901 19 C 3.832234 4.659252 4.233088 5.251995 2.806606 20 C 4.232644 5.251808 3.830675 4.657558 3.756365 21 O 4.637811 5.598264 4.637370 5.597668 3.766159 22 O 4.607310 5.299744 5.242489 6.281374 3.398519 23 O 5.242229 6.281348 4.606165 5.298505 4.859086 6 7 8 9 10 6 H 0.000000 7 C 3.793635 0.000000 8 H 4.835221 1.076472 0.000000 9 C 2.208227 2.520489 3.497516 0.000000 10 H 2.519146 3.332667 4.194784 1.120645 0.000000 11 H 2.556395 3.209527 4.179515 1.125016 1.808135 12 C 3.497344 1.479940 2.208737 1.521052 2.189823 13 H 4.178213 2.029229 2.558442 2.168252 2.920149 14 H 4.196204 2.176731 2.518585 2.190632 2.328227 15 C 2.458841 2.878058 3.581035 2.753304 2.909067 16 H 2.526647 3.578023 4.276136 3.518273 3.755143 17 C 3.588463 2.124225 2.470801 3.129124 3.432884 18 H 4.279283 2.456767 2.518274 4.014817 4.453913 19 C 2.907453 3.771810 4.415536 2.961736 2.538356 20 C 4.418214 2.820436 2.902109 3.499600 3.430256 21 O 4.126166 3.780894 4.122440 3.500189 3.023216 22 O 3.126284 4.873201 5.581659 3.552597 2.864749 23 O 5.584146 3.409608 3.121388 4.398598 4.301769 11 12 13 14 15 11 H 0.000000 12 C 2.168563 0.000000 13 H 2.258949 1.125328 0.000000 14 H 2.920476 1.120553 1.807873 0.000000 15 C 3.773551 3.117109 4.172840 3.426364 0.000000 16 H 4.402908 4.015731 4.995208 4.455004 1.078622 17 C 4.185826 2.768495 3.789944 2.921901 1.401282 18 H 4.993873 3.515255 4.399159 3.753477 2.153735 19 C 3.997513 3.500057 4.598845 3.431756 1.458211 20 C 4.597998 2.959784 3.995794 2.537445 2.311920 21 O 4.588483 3.499543 4.588245 3.023741 2.310386 22 O 4.417510 4.399080 5.432757 4.303421 2.487482 23 O 5.431790 3.550793 4.415818 2.863389 3.523314 16 17 18 19 20 16 H 0.000000 17 C 2.145157 0.000000 18 H 2.468556 1.076683 0.000000 19 C 2.202684 2.304581 3.242266 0.000000 20 C 3.240124 1.453720 2.203303 2.289666 0.000000 21 O 3.211941 2.302403 3.213860 1.406154 1.406688 22 O 2.928098 3.515686 4.417658 1.220235 3.410105 23 O 4.415412 2.485443 2.928513 3.409788 1.220295 21 22 23 21 O 0.000000 22 O 2.226160 0.000000 23 O 2.226190 4.428020 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 -2.337511 -0.710419 -0.698858 2 1 0 -3.115383 -1.289314 -1.173506 3 6 0 -2.338630 0.703371 -0.700968 4 1 0 -3.117453 1.279501 -1.177574 5 6 0 -1.350049 -1.364287 0.080943 6 1 0 -1.173678 -2.419675 -0.052711 7 6 0 -1.367412 1.366422 0.087285 8 1 0 -1.175679 2.415542 -0.058926 9 6 0 -1.038775 -0.760846 1.398617 10 1 0 -0.091867 -1.162529 1.843435 11 1 0 -1.889495 -1.130253 2.035387 12 6 0 -1.040130 0.760205 1.397097 13 1 0 -1.892324 1.128693 2.032978 14 1 0 -0.094956 1.165696 1.841914 15 6 0 0.310142 -0.703557 -1.000929 16 1 0 0.066794 -1.234633 -1.907662 17 6 0 0.322852 0.697625 -1.011829 18 1 0 0.060188 1.233915 -1.907735 19 6 0 1.435253 -1.143156 -0.184071 20 6 0 1.431206 1.146507 -0.185175 21 8 0 2.157421 0.002810 0.193428 22 8 0 1.940946 -2.211546 0.118899 23 8 0 1.934404 2.216469 0.116639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2496118 0.8613457 0.6558400 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0634514354 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA2\exo_DA_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000262 -0.002156 0.000310 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.342459135399E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9993 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 0.001000504 -0.047935437 0.015495715 2 1 0.004570418 0.004713339 -0.014512892 3 6 0.002794107 0.047067646 0.016153960 4 1 0.004766699 -0.004581609 -0.014837377 5 6 -0.025446412 -0.025805964 -0.026274032 6 1 -0.000773673 0.016908811 0.001124803 7 6 -0.026866050 0.027087299 -0.027647619 8 1 -0.000431042 -0.018097274 0.001267842 9 6 0.004814449 0.000575456 0.007577302 10 1 -0.001174904 -0.000487622 -0.002538487 11 1 -0.000744688 -0.001556240 0.008950932 12 6 0.005906009 -0.000963614 0.009095390 13 1 -0.000732132 0.001698618 0.009907597 14 1 -0.001250896 0.000454228 -0.002850723 15 6 0.039395867 0.036191008 0.003504162 16 1 0.004969060 0.013122119 -0.009966057 17 6 0.044300050 -0.036920145 0.004583625 18 1 0.004736726 -0.012758179 -0.010670285 19 6 -0.025041005 0.007426901 0.000453901 20 6 -0.026912237 -0.006565555 -0.001419609 21 8 -0.012182717 0.000675219 0.023081216 22 8 0.001979691 0.002792886 0.004490297 23 8 0.002322176 -0.003041889 0.005030338 ------------------------------------------------------------------- Cartesian Forces: Max 0.047935437 RMS 0.016941812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033403037 RMS 0.007563874 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06202 0.00067 0.00231 0.00425 0.00944 Eigenvalues --- 0.01133 0.01281 0.01376 0.01882 0.02223 Eigenvalues --- 0.02295 0.02609 0.02825 0.03181 0.03463 Eigenvalues --- 0.03697 0.03720 0.04116 0.04256 0.04281 Eigenvalues --- 0.04474 0.04766 0.05032 0.05264 0.06365 Eigenvalues --- 0.06632 0.07286 0.07715 0.08061 0.08213 Eigenvalues --- 0.08952 0.10159 0.10335 0.10418 0.12332 Eigenvalues --- 0.13567 0.15243 0.17175 0.18359 0.28560 Eigenvalues --- 0.31127 0.32283 0.32352 0.33515 0.35690 Eigenvalues --- 0.38661 0.39689 0.40118 0.40851 0.41048 Eigenvalues --- 0.41720 0.42271 0.42982 0.43854 0.44399 Eigenvalues --- 0.46490 0.48545 0.49508 0.55434 0.60876 Eigenvalues --- 0.73680 1.19502 1.20741 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D6 D69 1 0.58458 0.54163 -0.13069 -0.13031 0.12973 D15 D9 R2 D12 D73 1 0.12688 -0.12187 0.11926 0.11829 0.11772 RFO step: Lambda0=1.412991210D-02 Lambda=-3.03006153D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.922 Iteration 1 RMS(Cart)= 0.05305784 RMS(Int)= 0.00266269 Iteration 2 RMS(Cart)= 0.00271907 RMS(Int)= 0.00087638 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00087637 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04011 0.01208 0.00000 0.02928 0.02928 2.06939 R2 2.67168 -0.03340 0.00000 -0.03417 -0.03396 2.63772 R3 2.67963 0.00821 0.00000 -0.03383 -0.03381 2.64582 R4 2.04024 0.01231 0.00000 0.02926 0.02926 2.06950 R5 2.67531 0.00850 0.00000 -0.03097 -0.03080 2.64451 R6 2.03776 0.01653 0.00000 0.03400 0.03400 2.07177 R7 2.80120 0.01075 0.00000 0.00880 0.00882 2.81002 R8 3.94733 -0.02329 0.00000 0.15287 0.15270 4.10004 R9 2.03424 0.01754 0.00000 0.03685 0.03685 2.07108 R10 2.79668 0.01178 0.00000 0.01238 0.01234 2.80902 R11 4.01420 -0.02289 0.00000 0.11163 0.11170 4.12590 R12 2.11771 -0.00015 0.00000 0.00191 0.00191 2.11962 R13 2.12597 0.00409 0.00000 0.00675 0.00675 2.13272 R14 2.87437 -0.00445 0.00000 -0.00081 -0.00084 2.87353 R15 2.12656 0.00460 0.00000 0.00681 0.00681 2.13337 R16 2.11754 -0.00020 0.00000 0.00182 0.00182 2.11936 R17 2.03830 0.01598 0.00000 0.02098 0.02098 2.05928 R18 2.64804 0.03263 0.00000 0.01733 0.01843 2.66647 R19 2.75562 0.03118 0.00000 0.04089 0.04138 2.79700 R20 2.03464 0.01641 0.00000 0.02355 0.02355 2.05818 R21 2.74713 0.03172 0.00000 0.04545 0.04570 2.79284 R22 2.65725 0.01509 0.00000 0.00729 0.00635 2.66360 R23 2.30591 0.00271 0.00000 0.00042 0.00042 2.30633 R24 2.65826 0.01597 0.00000 0.00683 0.00571 2.66397 R25 2.30602 0.00291 0.00000 0.00047 0.00047 2.30649 A1 2.13530 -0.00480 0.00000 -0.01880 -0.02071 2.11459 A2 2.09011 0.00146 0.00000 0.01966 0.01778 2.10789 A3 2.05160 0.00371 0.00000 0.00988 0.00900 2.06060 A4 2.13513 -0.00470 0.00000 -0.01917 -0.02132 2.11381 A5 2.05667 0.00284 0.00000 0.00696 0.00605 2.06272 A6 2.08374 0.00230 0.00000 0.02475 0.02265 2.10639 A7 2.09099 0.00347 0.00000 0.01835 0.01683 2.10781 A8 2.03461 -0.00063 0.00000 0.04034 0.03933 2.07394 A9 1.69390 -0.00253 0.00000 -0.03804 -0.03701 1.65689 A10 2.06492 -0.00334 0.00000 -0.02281 -0.02396 2.04096 A11 1.68645 -0.00294 0.00000 -0.02919 -0.02955 1.65689 A12 1.73628 0.00680 0.00000 -0.01167 -0.01138 1.72490 A13 2.09788 0.00328 0.00000 0.01407 0.01312 2.11100 A14 2.04053 -0.00042 0.00000 0.03707 0.03645 2.07698 A15 1.68135 -0.00258 0.00000 -0.03145 -0.03061 1.65074 A16 2.07149 -0.00348 0.00000 -0.02750 -0.02798 2.04351 A17 1.66578 -0.00237 0.00000 -0.02220 -0.02263 1.64315 A18 1.72440 0.00667 0.00000 -0.00458 -0.00433 1.72007 A19 1.96531 -0.00235 0.00000 -0.01998 -0.01979 1.94551 A20 1.78306 0.00768 0.00000 0.04743 0.04781 1.83088 A21 1.98888 -0.00256 0.00000 -0.00460 -0.00535 1.98353 A22 1.87192 -0.00116 0.00000 -0.00885 -0.00879 1.86312 A23 1.93862 0.00259 0.00000 0.00427 0.00436 1.94298 A24 1.90525 -0.00397 0.00000 -0.01578 -0.01586 1.88938 A25 1.99402 -0.00325 0.00000 -0.00800 -0.00890 1.98512 A26 1.77063 0.00830 0.00000 0.05515 0.05547 1.82610 A27 1.97103 -0.00219 0.00000 -0.02308 -0.02276 1.94827 A28 1.90452 -0.00393 0.00000 -0.01622 -0.01618 1.88834 A29 1.93983 0.00272 0.00000 0.00499 0.00490 1.94473 A30 1.87126 -0.00135 0.00000 -0.00929 -0.00917 1.86209 A31 1.67130 -0.00131 0.00000 -0.05220 -0.05026 1.62104 A32 1.90448 -0.00417 0.00000 -0.02386 -0.02400 1.88049 A33 1.80056 0.00460 0.00000 -0.04657 -0.04753 1.75303 A34 2.08041 0.00377 0.00000 0.06616 0.06369 2.14409 A35 2.09042 0.00146 0.00000 0.02726 0.02261 2.11303 A36 1.87423 -0.00437 0.00000 -0.00575 -0.00675 1.86749 A37 1.87924 -0.00329 0.00000 -0.00933 -0.00944 1.86981 A38 1.65048 -0.00129 0.00000 -0.04739 -0.04616 1.60432 A39 1.78772 0.00534 0.00000 -0.04109 -0.04215 1.74557 A40 2.09708 0.00369 0.00000 0.05765 0.05596 2.15304 A41 1.88731 -0.00582 0.00000 -0.01478 -0.01486 1.87245 A42 2.10060 0.00196 0.00000 0.02219 0.01878 2.11938 A43 1.87650 0.00533 0.00000 0.01930 0.01968 1.89618 A44 2.37863 -0.00270 0.00000 -0.01485 -0.01647 2.36216 A45 2.01979 -0.00190 0.00000 0.00517 0.00361 2.02340 A46 1.87089 0.00574 0.00000 0.02372 0.02359 1.89447 A47 2.38296 -0.00280 0.00000 -0.01765 -0.01927 2.36369 A48 2.01909 -0.00205 0.00000 0.00558 0.00405 2.02314 A49 1.90203 -0.00012 0.00000 -0.01417 -0.01455 1.88748 D1 -0.00020 -0.00018 0.00000 0.00000 0.00025 0.00005 D2 3.00788 0.00382 0.00000 0.11086 0.10926 3.11714 D3 -3.02214 -0.00390 0.00000 -0.10503 -0.10321 -3.12534 D4 -0.01406 0.00011 0.00000 0.00583 0.00580 -0.00825 D5 0.34816 -0.00405 0.00000 -0.08546 -0.08511 0.26305 D6 -2.33702 -0.00196 0.00000 -0.16251 -0.16383 -2.50085 D7 2.12529 -0.00821 0.00000 -0.13859 -0.13901 1.98627 D8 -2.90986 -0.00088 0.00000 0.01400 0.01518 -2.89468 D9 0.68815 0.00120 0.00000 -0.06305 -0.06354 0.62461 D10 -1.13273 -0.00505 0.00000 -0.03913 -0.03872 -1.17146 D11 2.88771 0.00096 0.00000 -0.00426 -0.00516 2.88255 D12 -0.66085 -0.00152 0.00000 0.05185 0.05211 -0.60874 D13 1.14099 0.00461 0.00000 0.03803 0.03777 1.17876 D14 -0.38334 0.00429 0.00000 0.09979 0.09990 -0.28343 D15 2.35130 0.00180 0.00000 0.15590 0.15717 2.50847 D16 -2.13005 0.00794 0.00000 0.14209 0.14282 -1.98723 D17 -2.89185 0.00194 0.00000 0.08151 0.08123 -2.81062 D18 1.38889 0.00002 0.00000 0.07395 0.07380 1.46270 D19 -0.66349 0.00127 0.00000 0.06584 0.06568 -0.59780 D20 0.69911 0.00217 0.00000 -0.00517 -0.00476 0.69436 D21 -1.30333 0.00024 0.00000 -0.01273 -0.01218 -1.31552 D22 2.92747 0.00149 0.00000 -0.02084 -0.02030 2.90717 D23 -1.09643 0.00259 0.00000 0.04270 0.04251 -1.05392 D24 -3.09887 0.00067 0.00000 0.03513 0.03508 -3.06380 D25 1.13193 0.00191 0.00000 0.02702 0.02696 1.15889 D26 -1.14852 -0.00345 0.00000 -0.02813 -0.02809 -1.17660 D27 1.00931 -0.00135 0.00000 0.01203 0.01137 1.02069 D28 2.99803 -0.00579 0.00000 -0.02677 -0.02636 2.97167 D29 0.96746 -0.00105 0.00000 -0.02354 -0.02310 0.94436 D30 3.12529 0.00106 0.00000 0.01661 0.01636 -3.14153 D31 -1.16918 -0.00339 0.00000 -0.02219 -0.02137 -1.19055 D32 3.06586 -0.00372 0.00000 -0.05759 -0.05735 3.00851 D33 -1.05950 -0.00162 0.00000 -0.01744 -0.01789 -1.07739 D34 0.92922 -0.00606 0.00000 -0.05624 -0.05563 0.87359 D35 0.63800 -0.00074 0.00000 -0.05458 -0.05429 0.58371 D36 -1.40830 0.00036 0.00000 -0.06531 -0.06503 -1.47333 D37 2.87772 -0.00179 0.00000 -0.07565 -0.07516 2.80256 D38 -2.90419 -0.00157 0.00000 0.01039 0.00999 -2.89420 D39 1.33270 -0.00046 0.00000 -0.00034 -0.00075 1.33195 D40 -0.66447 -0.00261 0.00000 -0.01068 -0.01088 -0.67535 D41 -1.13803 -0.00134 0.00000 -0.02560 -0.02568 -1.16372 D42 3.09885 -0.00023 0.00000 -0.03634 -0.03642 3.06243 D43 1.10169 -0.00238 0.00000 -0.04667 -0.04655 1.05514 D44 -1.00996 0.00095 0.00000 -0.01325 -0.01268 -1.02264 D45 1.14839 0.00341 0.00000 0.02627 0.02600 1.17439 D46 -2.99743 0.00632 0.00000 0.02514 0.02485 -2.97258 D47 -3.12640 -0.00150 0.00000 -0.01784 -0.01754 3.13924 D48 -0.96806 0.00096 0.00000 0.02168 0.02114 -0.94692 D49 1.16931 0.00387 0.00000 0.02056 0.01999 1.18930 D50 1.05926 0.00130 0.00000 0.01665 0.01702 1.07628 D51 -3.06558 0.00377 0.00000 0.05617 0.05570 -3.00988 D52 -0.92821 0.00668 0.00000 0.05505 0.05455 -0.87367 D53 0.01231 -0.00013 0.00000 -0.00598 -0.00587 0.00644 D54 1.98004 0.00578 0.00000 0.04726 0.04717 2.02722 D55 -2.24313 0.00330 0.00000 0.02875 0.02888 -2.21425 D56 2.25433 -0.00328 0.00000 -0.03377 -0.03375 2.22058 D57 -2.06112 0.00263 0.00000 0.01948 0.01929 -2.04183 D58 -0.00111 0.00016 0.00000 0.00096 0.00100 -0.00011 D59 -1.96830 -0.00562 0.00000 -0.05189 -0.05169 -2.01999 D60 -0.00057 0.00028 0.00000 0.00135 0.00136 0.00078 D61 2.05944 -0.00219 0.00000 -0.01716 -0.01693 2.04251 D62 0.00007 0.00010 0.00000 0.00060 0.00071 0.00078 D63 -1.85631 0.00217 0.00000 0.03790 0.03883 -1.81748 D64 1.91995 0.00203 0.00000 -0.05767 -0.05783 1.86212 D65 1.89172 -0.00242 0.00000 -0.04610 -0.04742 1.84430 D66 0.03534 -0.00035 0.00000 -0.00880 -0.00930 0.02605 D67 -2.47158 -0.00049 0.00000 -0.10437 -0.10596 -2.57754 D68 -1.94020 -0.00112 0.00000 0.06858 0.06884 -1.87135 D69 2.48661 0.00095 0.00000 0.10588 0.10697 2.59358 D70 -0.02031 0.00081 0.00000 0.01031 0.01030 -0.01001 D71 -2.08707 0.00631 0.00000 0.06939 0.06880 -2.01827 D72 1.20486 -0.00031 0.00000 -0.01887 -0.01915 1.18571 D73 2.37004 0.00432 0.00000 0.15261 0.15260 2.52264 D74 -0.62122 -0.00229 0.00000 0.06436 0.06465 -0.55657 D75 -0.07653 0.00195 0.00000 0.01901 0.01927 -0.05726 D76 -3.06779 -0.00467 0.00000 -0.06925 -0.06868 -3.13647 D77 2.09122 -0.00658 0.00000 -0.06977 -0.06933 2.02189 D78 -1.21801 0.00070 0.00000 0.02671 0.02707 -1.19094 D79 0.10967 -0.00309 0.00000 -0.03504 -0.03567 0.07400 D80 3.08363 0.00420 0.00000 0.06145 0.06073 -3.13883 D81 -2.39573 -0.00396 0.00000 -0.14605 -0.14642 -2.54215 D82 0.57822 0.00332 0.00000 -0.04956 -0.05002 0.52821 D83 0.14696 -0.00375 0.00000 -0.04277 -0.04304 0.10392 D84 -3.10977 0.00108 0.00000 0.02252 0.02335 -3.08642 D85 -0.15888 0.00406 0.00000 0.04831 0.04882 -0.11006 D86 3.11043 -0.00121 0.00000 -0.02218 -0.02333 3.08710 Item Value Threshold Converged? Maximum Force 0.033403 0.000450 NO RMS Force 0.007564 0.000300 NO Maximum Displacement 0.214780 0.001800 NO RMS Displacement 0.052938 0.001200 NO Predicted change in Energy=-1.064729D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.349965 0.698466 -0.654678 2 1 0 3.085818 1.264993 -1.234988 3 6 0 2.348390 -0.697351 -0.656563 4 1 0 3.083375 -1.263270 -1.238669 5 6 0 1.393944 1.357172 0.127900 6 1 0 1.199003 2.427477 -0.007712 7 6 0 1.398909 -1.358317 0.130817 8 1 0 1.191764 -2.424943 -0.012535 9 6 0 1.000302 0.760660 1.431887 10 1 0 0.019484 1.169506 1.790984 11 1 0 1.786155 1.113018 2.161262 12 6 0 0.998618 -0.759945 1.431319 13 1 0 1.783625 -1.113579 2.161519 14 1 0 0.017726 -1.168666 1.789928 15 6 0 -0.300507 0.706821 -1.060899 16 1 0 0.006067 1.299858 -1.922186 17 6 0 -0.305962 -0.704197 -1.066047 18 1 0 0.016323 -1.301261 -1.918033 19 6 0 -1.418826 1.140708 -0.193817 20 6 0 -1.415578 -1.142180 -0.193620 21 8 0 -2.119383 -0.001575 0.243379 22 8 0 -1.875832 2.215336 0.160914 23 8 0 -1.870304 -2.217938 0.160917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095076 0.000000 3 C 1.395819 2.174665 0.000000 4 H 2.174246 2.528268 1.095133 0.000000 5 C 1.400107 2.174488 2.397376 3.404175 0.000000 6 H 2.175490 2.533307 3.392144 4.322931 1.096332 7 C 2.398306 3.404826 1.399414 2.173005 2.715495 8 H 3.392560 4.324056 2.176495 2.535957 3.790118 9 C 2.485803 3.422857 2.881798 3.945549 1.486999 10 H 3.410906 4.309063 3.859979 4.948194 2.165689 11 H 2.901595 3.639606 3.396128 4.346155 2.085187 12 C 2.881751 3.945374 2.486977 3.424673 2.517414 13 H 3.396354 4.346214 2.904099 3.643218 3.223673 14 H 3.860262 4.948333 3.411664 4.310401 3.322073 15 C 2.681434 3.436432 3.025201 3.919633 2.169646 16 H 2.731686 3.155681 3.328231 4.062837 2.476356 17 C 3.031606 3.925611 2.685761 3.439472 2.926505 18 H 3.322780 4.058820 2.719293 3.141622 3.626424 19 C 3.822533 4.625073 4.217168 5.209668 2.839372 20 C 4.216618 5.209750 3.818330 4.620321 3.774062 21 O 4.612119 5.557327 4.610315 5.554911 3.768687 22 O 4.563271 5.241151 5.195774 6.217175 3.380676 23 O 5.194351 6.216310 4.558271 5.235376 4.841262 6 7 8 9 10 6 H 0.000000 7 C 3.793598 0.000000 8 H 4.852427 1.095969 0.000000 9 C 2.211381 2.518280 3.503010 0.000000 10 H 2.491798 3.323982 4.188911 1.121655 0.000000 11 H 2.603266 3.221826 4.194742 1.128587 1.805941 12 C 3.502945 1.486468 2.212292 1.520606 2.193363 13 H 4.193616 2.081262 2.607007 2.158408 2.908945 14 H 4.190365 2.167091 2.491078 2.194526 2.338172 15 C 2.513641 2.927968 3.624069 2.812292 2.906838 16 H 2.521871 3.636032 4.350492 3.539639 3.715481 17 C 3.632130 2.183333 2.512774 3.176760 3.432098 18 H 4.353338 2.472365 2.505044 4.054837 4.456625 19 C 2.922916 3.780231 4.422884 2.939308 2.451326 20 C 4.428661 2.841357 2.911443 3.478440 3.367780 21 O 4.120076 3.772506 4.111192 3.424324 2.888125 22 O 3.086753 4.847250 5.565287 3.464621 2.709817 23 O 5.570364 3.380474 3.073954 4.327561 4.207516 11 12 13 14 15 11 H 0.000000 12 C 2.158940 0.000000 13 H 2.226599 1.128931 0.000000 14 H 2.910552 1.121518 1.805412 0.000000 15 C 3.860243 3.170218 4.247522 3.427234 0.000000 16 H 4.458494 4.058810 5.065672 4.457974 1.089723 17 C 4.253792 2.818133 3.866671 2.911545 1.411037 18 H 5.059813 3.532151 4.449869 3.710332 2.206231 19 C 3.977319 3.478158 4.570023 3.366323 1.480110 20 C 4.569735 2.935110 3.972707 2.447351 2.326877 21 O 4.491528 3.421733 4.488796 2.884640 2.347611 22 O 4.315859 4.327665 5.336264 4.206033 2.500019 23 O 5.335385 3.459823 4.309665 2.705421 3.537133 16 17 18 19 20 16 H 0.000000 17 C 2.201493 0.000000 18 H 2.601143 1.089144 0.000000 19 C 2.245642 2.324419 3.315989 0.000000 20 C 3.312486 1.477905 2.247053 2.282890 0.000000 21 O 3.301657 2.344519 3.304864 1.409515 1.409712 22 O 2.952787 3.534628 4.502081 1.220457 3.407410 23 O 4.498330 2.498803 2.953251 3.407370 1.220544 21 22 23 21 O 0.000000 22 O 2.231774 0.000000 23 O 2.231839 4.433278 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 -2.336530 -0.699194 -0.662955 2 1 0 -3.075131 -1.265888 -1.239598 3 6 0 -2.335274 0.696623 -0.664855 4 1 0 -3.073268 1.262376 -1.243305 5 6 0 -1.376485 -1.357682 0.114866 6 1 0 -1.181982 -2.427944 -0.021706 7 6 0 -1.382039 1.357806 0.117794 8 1 0 -1.175846 2.424476 -0.026592 9 6 0 -0.976501 -0.761074 1.416879 10 1 0 0.006180 -1.169700 1.771099 11 1 0 -1.758641 -1.113602 2.150151 12 6 0 -0.975158 0.759531 1.416294 13 1 0 -1.756605 1.112995 2.150384 14 1 0 0.007414 1.168472 1.770022 15 6 0 0.311893 -0.706962 -1.082341 16 1 0 0.001174 -1.300073 -1.942091 17 6 0 0.317009 0.704056 -1.087523 18 1 0 -0.009638 1.301044 -1.937901 19 6 0 1.434603 -1.140595 -0.220825 20 6 0 1.430849 1.142291 -0.220624 21 8 0 2.137071 0.001846 0.212879 22 8 0 1.893605 -2.215120 0.131637 23 8 0 1.887092 2.218153 0.131644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2325234 0.8685961 0.6652328 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8143717644 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA2\exo_DA_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000283 -0.006295 0.000285 Ang= -0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.450473714147E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003884109 -0.005031331 0.009456173 2 1 -0.002754516 0.000997042 -0.007159878 3 6 0.004877734 0.004527220 0.010170792 4 1 -0.002773279 -0.001001101 -0.007237283 5 6 -0.010478445 -0.005865879 -0.011046234 6 1 0.001639218 0.004091386 0.001520275 7 6 -0.011739258 0.006630285 -0.011930033 8 1 0.002202969 -0.004421094 0.001859516 9 6 0.003882243 0.001288450 0.002225570 10 1 -0.000724143 -0.000924901 -0.001182677 11 1 -0.001858265 0.000187981 0.002702981 12 6 0.005054155 -0.001677688 0.002772376 13 1 -0.001958778 -0.000132147 0.002962820 14 1 -0.000789476 0.000974389 -0.001356329 15 6 0.009024944 0.001541396 -0.000576928 16 1 0.002562359 0.004940341 0.000397113 17 6 0.012071030 -0.001914854 0.000744220 18 1 0.001871084 -0.004533732 -0.000060281 19 6 -0.007871733 0.001973391 -0.002567625 20 6 -0.009061412 -0.001818629 -0.003604779 21 8 0.000942363 0.000212844 0.008982022 22 8 0.000906381 0.000723396 0.001333446 23 8 0.001090718 -0.000766763 0.001594742 ------------------------------------------------------------------- Cartesian Forces: Max 0.012071030 RMS 0.004926899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007383107 RMS 0.001861230 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06396 0.00069 0.00231 0.00425 0.00949 Eigenvalues --- 0.01132 0.01279 0.01327 0.01869 0.02221 Eigenvalues --- 0.02393 0.02600 0.02816 0.03179 0.03558 Eigenvalues --- 0.03688 0.03730 0.04110 0.04160 0.04322 Eigenvalues --- 0.04458 0.04744 0.04966 0.05240 0.06300 Eigenvalues --- 0.06609 0.07276 0.07758 0.08099 0.08207 Eigenvalues --- 0.08927 0.10058 0.10219 0.10372 0.12270 Eigenvalues --- 0.13505 0.15146 0.17031 0.18282 0.28541 Eigenvalues --- 0.31111 0.32283 0.32353 0.33510 0.35735 Eigenvalues --- 0.38636 0.39662 0.40101 0.40829 0.41007 Eigenvalues --- 0.41707 0.42263 0.42983 0.43780 0.44379 Eigenvalues --- 0.46449 0.48517 0.49490 0.55375 0.60862 Eigenvalues --- 0.73536 1.19500 1.20730 Eigenvectors required to have negative eigenvalues: R8 R11 D6 D15 D67 1 0.57900 0.54499 -0.13527 0.13213 -0.13151 D69 R2 D9 D73 D12 1 0.13040 0.12617 -0.12278 0.12142 0.11940 RFO step: Lambda0=7.230587735D-04 Lambda=-8.31661198D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04293730 RMS(Int)= 0.00221109 Iteration 2 RMS(Cart)= 0.00199078 RMS(Int)= 0.00064750 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00064749 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06939 0.00246 0.00000 0.00697 0.00697 2.07637 R2 2.63772 -0.00254 0.00000 0.01166 0.01247 2.65018 R3 2.64582 0.00029 0.00000 -0.01052 -0.01021 2.63561 R4 2.06950 0.00250 0.00000 0.00689 0.00689 2.07639 R5 2.64451 0.00014 0.00000 -0.01087 -0.01042 2.63409 R6 2.07177 0.00351 0.00000 0.01166 0.01166 2.08343 R7 2.81002 0.00299 0.00000 0.00606 0.00588 2.81590 R8 4.10004 -0.00729 0.00000 -0.01357 -0.01371 4.08632 R9 2.07108 0.00364 0.00000 0.01193 0.01193 2.08301 R10 2.80902 0.00307 0.00000 0.00612 0.00595 2.81497 R11 4.12590 -0.00701 0.00000 -0.01309 -0.01317 4.11273 R12 2.11962 -0.00008 0.00000 0.00254 0.00254 2.12216 R13 2.13272 0.00051 0.00000 -0.00301 -0.00301 2.12971 R14 2.87353 0.00058 0.00000 0.00329 0.00285 2.87638 R15 2.13337 0.00060 0.00000 -0.00346 -0.00346 2.12991 R16 2.11936 -0.00010 0.00000 0.00269 0.00269 2.12205 R17 2.05928 0.00310 0.00000 0.00754 0.00754 2.06682 R18 2.66647 0.00422 0.00000 -0.00767 -0.00794 2.65854 R19 2.79700 0.00704 0.00000 0.01652 0.01658 2.81358 R20 2.05818 0.00309 0.00000 0.00767 0.00767 2.06585 R21 2.79284 0.00738 0.00000 0.01817 0.01818 2.81101 R22 2.66360 0.00247 0.00000 0.00054 0.00047 2.66407 R23 2.30633 0.00069 0.00000 -0.00020 -0.00020 2.30612 R24 2.66397 0.00272 0.00000 0.00059 0.00048 2.66445 R25 2.30649 0.00073 0.00000 -0.00028 -0.00028 2.30622 A1 2.11459 -0.00067 0.00000 -0.00297 -0.00649 2.10810 A2 2.10789 0.00022 0.00000 0.00446 0.00091 2.10880 A3 2.06060 0.00049 0.00000 0.00038 -0.00013 2.06047 A4 2.11381 -0.00059 0.00000 -0.00265 -0.00641 2.10740 A5 2.06272 0.00028 0.00000 -0.00098 -0.00152 2.06120 A6 2.10639 0.00038 0.00000 0.00656 0.00274 2.10913 A7 2.10781 0.00057 0.00000 0.00163 0.00165 2.10947 A8 2.07394 0.00006 0.00000 0.01162 0.01205 2.08598 A9 1.65689 -0.00144 0.00000 -0.03180 -0.03180 1.62509 A10 2.04096 -0.00074 0.00000 -0.01481 -0.01526 2.02570 A11 1.65689 -0.00012 0.00000 0.02201 0.02210 1.67899 A12 1.72490 0.00194 0.00000 0.01484 0.01505 1.73996 A13 2.11100 0.00044 0.00000 0.00000 0.00002 2.11102 A14 2.07698 0.00017 0.00000 0.01108 0.01157 2.08854 A15 1.65074 -0.00147 0.00000 -0.03137 -0.03135 1.61940 A16 2.04351 -0.00083 0.00000 -0.01598 -0.01658 2.02693 A17 1.64315 0.00028 0.00000 0.03101 0.03111 1.67425 A18 1.72007 0.00190 0.00000 0.01552 0.01573 1.73580 A19 1.94551 -0.00074 0.00000 -0.01557 -0.01577 1.92974 A20 1.83088 0.00250 0.00000 0.03179 0.03166 1.86254 A21 1.98353 -0.00063 0.00000 -0.00064 -0.00074 1.98279 A22 1.86312 -0.00049 0.00000 -0.00554 -0.00533 1.85780 A23 1.94298 -0.00004 0.00000 -0.01454 -0.01485 1.92813 A24 1.88938 -0.00043 0.00000 0.00798 0.00775 1.89713 A25 1.98512 -0.00075 0.00000 -0.00247 -0.00264 1.98249 A26 1.82610 0.00270 0.00000 0.03613 0.03599 1.86209 A27 1.94827 -0.00075 0.00000 -0.01760 -0.01787 1.93040 A28 1.88834 -0.00038 0.00000 0.00913 0.00890 1.89724 A29 1.94473 -0.00011 0.00000 -0.01599 -0.01642 1.92831 A30 1.86209 -0.00052 0.00000 -0.00479 -0.00452 1.85756 A31 1.62104 -0.00143 0.00000 -0.04504 -0.04475 1.57629 A32 1.88049 -0.00019 0.00000 -0.00048 -0.00058 1.87991 A33 1.75303 0.00039 0.00000 -0.00582 -0.00573 1.74730 A34 2.14409 0.00183 0.00000 0.04306 0.04282 2.18692 A35 2.11303 -0.00031 0.00000 -0.01247 -0.01356 2.09947 A36 1.86749 -0.00074 0.00000 0.00033 0.00008 1.86757 A37 1.86981 0.00007 0.00000 0.00450 0.00437 1.87418 A38 1.60432 -0.00124 0.00000 -0.03984 -0.03972 1.56460 A39 1.74557 0.00074 0.00000 -0.00099 -0.00091 1.74466 A40 2.15304 0.00172 0.00000 0.03802 0.03797 2.19101 A41 1.87245 -0.00117 0.00000 -0.00251 -0.00267 1.86978 A42 2.11938 -0.00023 0.00000 -0.01466 -0.01522 2.10416 A43 1.89618 0.00135 0.00000 0.00605 0.00533 1.90151 A44 2.36216 -0.00090 0.00000 -0.00814 -0.00831 2.35385 A45 2.02340 -0.00032 0.00000 0.00456 0.00439 2.02779 A46 1.89447 0.00142 0.00000 0.00755 0.00666 1.90113 A47 2.36369 -0.00090 0.00000 -0.00904 -0.00927 2.35443 A48 2.02314 -0.00035 0.00000 0.00467 0.00445 2.02759 A49 1.88748 -0.00054 0.00000 -0.00272 -0.00351 1.88397 D1 0.00005 -0.00007 0.00000 -0.00122 -0.00114 -0.00109 D2 3.11714 0.00320 0.00000 0.13504 0.13449 -3.03155 D3 -3.12534 -0.00317 0.00000 -0.13277 -0.13215 3.02569 D4 -0.00825 0.00011 0.00000 0.00349 0.00348 -0.00477 D5 0.26305 -0.00315 0.00000 -0.15818 -0.15828 0.10477 D6 -2.50085 -0.00266 0.00000 -0.15040 -0.15038 -2.65123 D7 1.98627 -0.00408 0.00000 -0.15154 -0.15156 1.83471 D8 -2.89468 -0.00007 0.00000 -0.02723 -0.02728 -2.92196 D9 0.62461 0.00042 0.00000 -0.01945 -0.01938 0.60523 D10 -1.17146 -0.00100 0.00000 -0.02060 -0.02057 -1.19203 D11 2.88255 0.00018 0.00000 0.03083 0.03092 2.91347 D12 -0.60874 -0.00070 0.00000 0.01172 0.01162 -0.59711 D13 1.17876 0.00068 0.00000 0.01365 0.01362 1.19238 D14 -0.28343 0.00342 0.00000 0.16635 0.16656 -0.11687 D15 2.50847 0.00255 0.00000 0.14724 0.14726 2.65573 D16 -1.98723 0.00393 0.00000 0.14917 0.14926 -1.83797 D17 -2.81062 0.00117 0.00000 0.05247 0.05228 -2.75833 D18 1.46270 0.00070 0.00000 0.04866 0.04868 1.51138 D19 -0.59780 -0.00003 0.00000 0.01902 0.01880 -0.57900 D20 0.69436 0.00136 0.00000 0.05670 0.05653 0.75088 D21 -1.31552 0.00090 0.00000 0.05289 0.05293 -1.26259 D22 2.90717 0.00017 0.00000 0.02325 0.02304 2.93021 D23 -1.05392 0.00064 0.00000 0.02702 0.02704 -1.02688 D24 -3.06380 0.00017 0.00000 0.02321 0.02344 -3.04035 D25 1.15889 -0.00056 0.00000 -0.00643 -0.00644 1.15245 D26 -1.17660 -0.00119 0.00000 -0.01418 -0.01407 -1.19067 D27 1.02069 0.00013 0.00000 0.01319 0.01347 1.03416 D28 2.97167 -0.00059 0.00000 0.01097 0.01098 2.98265 D29 0.94436 -0.00086 0.00000 -0.01404 -0.01425 0.93011 D30 -3.14153 0.00046 0.00000 0.01334 0.01329 -3.12825 D31 -1.19055 -0.00025 0.00000 0.01111 0.01080 -1.17975 D32 3.00851 -0.00129 0.00000 -0.02166 -0.02180 2.98671 D33 -1.07739 0.00003 0.00000 0.00571 0.00573 -1.07165 D34 0.87359 -0.00069 0.00000 0.00349 0.00325 0.87684 D35 0.58371 0.00034 0.00000 -0.01116 -0.01093 0.57277 D36 -1.47333 -0.00052 0.00000 -0.04390 -0.04393 -1.51726 D37 2.80256 -0.00107 0.00000 -0.05015 -0.04992 2.75264 D38 -2.89420 -0.00026 0.00000 -0.02663 -0.02636 -2.92057 D39 1.33195 -0.00112 0.00000 -0.05937 -0.05936 1.27258 D40 -0.67535 -0.00167 0.00000 -0.06562 -0.06536 -0.74071 D41 -1.16372 0.00090 0.00000 0.01361 0.01358 -1.15013 D42 3.06243 0.00004 0.00000 -0.01912 -0.01942 3.04302 D43 1.05514 -0.00051 0.00000 -0.02537 -0.02541 1.02973 D44 -1.02264 -0.00029 0.00000 -0.01280 -0.01313 -1.03577 D45 1.17439 0.00108 0.00000 0.01331 0.01303 1.18742 D46 -2.97258 0.00067 0.00000 -0.01107 -0.01121 -2.98380 D47 3.13924 -0.00058 0.00000 -0.01288 -0.01270 3.12654 D48 -0.94692 0.00079 0.00000 0.01322 0.01346 -0.93346 D49 1.18930 0.00038 0.00000 -0.01116 -0.01079 1.17851 D50 1.07628 -0.00010 0.00000 -0.00554 -0.00557 1.07071 D51 -3.00988 0.00127 0.00000 0.02056 0.02060 -2.98928 D52 -0.87367 0.00086 0.00000 -0.00382 -0.00365 -0.87732 D53 0.00644 -0.00010 0.00000 -0.00365 -0.00362 0.00282 D54 2.02722 0.00256 0.00000 0.04548 0.04555 2.07276 D55 -2.21425 0.00164 0.00000 0.03612 0.03608 -2.17817 D56 2.22058 -0.00166 0.00000 -0.03761 -0.03757 2.18302 D57 -2.04183 0.00100 0.00000 0.01152 0.01161 -2.03022 D58 -0.00011 0.00008 0.00000 0.00215 0.00214 0.00203 D59 -2.01999 -0.00254 0.00000 -0.04778 -0.04781 -2.06780 D60 0.00078 0.00011 0.00000 0.00135 0.00136 0.00215 D61 2.04251 -0.00081 0.00000 -0.00801 -0.00811 2.03440 D62 0.00078 0.00003 0.00000 -0.00021 -0.00022 0.00055 D63 -1.81748 0.00075 0.00000 0.02943 0.02993 -1.78755 D64 1.86212 0.00041 0.00000 -0.00049 -0.00055 1.86157 D65 1.84430 -0.00103 0.00000 -0.03687 -0.03759 1.80671 D66 0.02605 -0.00031 0.00000 -0.00723 -0.00744 0.01860 D67 -2.57754 -0.00065 0.00000 -0.03714 -0.03792 -2.61546 D68 -1.87135 -0.00001 0.00000 0.00643 0.00646 -1.86490 D69 2.59358 0.00070 0.00000 0.03607 0.03661 2.63019 D70 -0.01001 0.00037 0.00000 0.00615 0.00613 -0.00388 D71 -2.01827 0.00149 0.00000 0.04007 0.04039 -1.97788 D72 1.18571 -0.00134 0.00000 -0.01359 -0.01315 1.17256 D73 2.52264 0.00304 0.00000 0.10164 0.10099 2.62363 D74 -0.55657 0.00022 0.00000 0.04798 0.04745 -0.50912 D75 -0.05726 0.00119 0.00000 0.03729 0.03747 -0.01979 D76 -3.13647 -0.00163 0.00000 -0.01637 -0.01608 3.13064 D77 2.02189 -0.00177 0.00000 -0.04370 -0.04410 1.97779 D78 -1.19094 0.00143 0.00000 0.01687 0.01647 -1.17447 D79 0.07400 -0.00178 0.00000 -0.04743 -0.04767 0.02633 D80 -3.13883 0.00142 0.00000 0.01314 0.01290 -3.12593 D81 -2.54215 -0.00285 0.00000 -0.09620 -0.09590 -2.63805 D82 0.52821 0.00035 0.00000 -0.03564 -0.03533 0.49287 D83 0.10392 -0.00233 0.00000 -0.06754 -0.06764 0.03628 D84 -3.08642 -0.00016 0.00000 -0.02614 -0.02588 -3.11230 D85 -0.11006 0.00254 0.00000 0.07121 0.07137 -0.03869 D86 3.08710 0.00009 0.00000 0.02464 0.02422 3.11132 Item Value Threshold Converged? Maximum Force 0.007383 0.000450 NO RMS Force 0.001861 0.000300 NO Maximum Displacement 0.210686 0.001800 NO RMS Displacement 0.043025 0.001200 NO Predicted change in Energy=-4.930337D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332974 0.700806 -0.655153 2 1 0 2.975312 1.263619 -1.346478 3 6 0 2.334149 -0.701611 -0.654957 4 1 0 2.976948 -1.262891 -1.347121 5 6 0 1.396529 1.356111 0.144123 6 1 0 1.212520 2.437057 0.029205 7 6 0 1.403523 -1.358774 0.148181 8 1 0 1.214501 -2.438259 0.029830 9 6 0 1.002140 0.760214 1.451712 10 1 0 0.001621 1.152088 1.778085 11 1 0 1.750467 1.123187 2.212223 12 6 0 1.004040 -0.761899 1.453217 13 1 0 1.751676 -1.121651 2.216091 14 1 0 0.003955 -1.155795 1.778299 15 6 0 -0.270150 0.705140 -1.070104 16 1 0 0.073962 1.338492 -1.892700 17 6 0 -0.273326 -0.701688 -1.073688 18 1 0 0.081990 -1.335789 -1.890240 19 6 0 -1.405420 1.140914 -0.211011 20 6 0 -1.405429 -1.139475 -0.213795 21 8 0 -2.084365 0.000268 0.263743 22 8 0 -1.852433 2.219857 0.142985 23 8 0 -1.852106 -2.219127 0.138632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098765 0.000000 3 C 1.402417 2.179775 0.000000 4 H 2.179365 2.526511 1.098780 0.000000 5 C 1.394703 2.173246 2.398307 3.403043 0.000000 6 H 2.176771 2.525252 3.402553 4.324014 1.102502 7 C 2.398145 3.403156 1.393901 2.172738 2.714897 8 H 3.402046 4.324186 2.176808 2.526599 3.800453 9 C 2.492695 3.460735 2.889504 3.978226 1.490109 10 H 3.399928 4.314877 3.846632 4.944856 2.158060 11 H 2.956276 3.766208 3.448376 4.457192 2.111058 12 C 2.889775 3.978307 2.493436 3.461972 2.520663 13 H 3.450116 4.458553 2.959497 3.770639 3.249383 14 H 3.846165 4.944366 3.399533 4.314905 3.304461 15 C 2.635994 3.304740 2.988925 3.807038 2.162390 16 H 2.653545 2.953268 3.286711 3.936010 2.428609 17 C 2.989142 3.806638 2.640883 3.309683 2.916508 18 H 3.277208 3.927329 2.645813 2.946367 3.621184 19 C 3.790323 4.527157 4.192417 5.125834 2.832551 20 C 4.190118 5.123351 3.790883 4.528232 3.769220 21 O 4.565962 5.457948 4.567265 5.459610 3.737545 22 O 4.523514 5.141985 5.167123 6.137823 3.361817 23 O 5.164398 6.135066 4.522983 5.142141 4.830733 6 7 8 9 10 6 H 0.000000 7 C 3.802496 0.000000 8 H 4.875317 1.102281 0.000000 9 C 2.208979 2.520002 3.506719 0.000000 10 H 2.485156 3.305502 4.173495 1.122997 0.000000 11 H 2.604075 3.246656 4.211176 1.126996 1.802157 12 C 3.507790 1.489619 2.209187 1.522115 2.184886 13 H 4.211599 2.110376 2.608016 2.165063 2.902487 14 H 4.174751 2.158072 2.483401 2.184977 2.307884 15 C 2.531072 2.923208 3.646232 2.825121 2.895825 16 H 2.489353 3.634305 4.388713 3.518666 3.676226 17 C 3.643602 2.176362 2.539107 3.184591 3.412432 18 H 4.381408 2.429432 2.486904 4.050747 4.433125 19 C 2.931091 3.777250 4.442125 2.950580 2.436471 20 C 4.438951 2.840656 2.934319 3.489860 3.346436 21 O 4.106385 3.745092 4.108972 3.393421 2.823342 22 O 3.074746 4.838169 5.578256 3.462934 2.692805 23 O 5.575298 3.367405 3.076351 4.329823 4.182009 11 12 13 14 15 11 H 0.000000 12 C 2.164901 0.000000 13 H 2.244842 1.127102 0.000000 14 H 2.903851 1.122943 1.802042 0.000000 15 C 3.877026 3.184794 4.268961 3.413446 0.000000 16 H 4.439304 4.058552 5.074366 4.438761 1.093715 17 C 4.268855 2.832056 3.885827 2.901195 1.406837 18 H 5.065628 3.515427 4.437979 3.673781 2.227559 19 C 3.978944 3.492255 4.580096 3.349413 1.488884 20 C 4.578742 2.954154 3.983964 2.440301 2.329105 21 O 4.445611 3.396173 4.448098 2.826914 2.359527 22 O 4.297129 4.332091 5.334140 4.185147 2.503911 23 O 5.333795 3.465431 4.302038 2.695208 3.537649 16 17 18 19 20 16 H 0.000000 17 C 2.225697 0.000000 18 H 2.674295 1.093202 0.000000 19 C 2.248485 2.328311 3.341595 0.000000 20 C 3.338809 1.487525 2.249761 2.280391 0.000000 21 O 3.331586 2.358246 3.334334 1.409763 1.409968 22 O 2.937996 3.536849 4.529748 1.220349 3.407670 23 O 4.526886 2.502975 2.938934 3.407588 1.220398 21 22 23 21 O 0.000000 22 O 2.234938 0.000000 23 O 2.235019 4.438985 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 -2.307286 -0.705022 -0.669119 2 1 0 -2.950268 -1.268937 -1.358944 3 6 0 -2.311138 0.697390 -0.668664 4 1 0 -2.956730 1.257565 -1.359122 5 6 0 -1.367603 -1.358679 0.127701 6 1 0 -1.181817 -2.439251 0.012128 7 6 0 -1.379770 1.356187 0.132274 8 1 0 -1.193105 2.436052 0.013649 9 6 0 -0.971095 -0.762263 1.434413 10 1 0 0.030980 -1.152283 1.758220 11 1 0 -1.716830 -1.126800 2.196720 12 6 0 -0.975897 0.759844 1.436200 13 1 0 -1.722316 1.118032 2.201000 14 1 0 0.024240 1.155591 1.758862 15 6 0 0.294800 -0.704310 -1.090555 16 1 0 -0.050151 -1.338172 -1.912407 17 6 0 0.295281 0.702522 -1.093890 18 1 0 -0.063279 1.336089 -1.909438 19 6 0 1.433036 -1.138069 -0.234372 20 6 0 1.428685 1.142317 -0.236739 21 8 0 2.110984 0.003788 0.238897 22 8 0 1.882990 -2.216218 0.118312 23 8 0 1.874176 2.222757 0.114771 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2220353 0.8774097 0.6723579 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2400213704 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA2\exo_DA_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 -0.000475 -0.000605 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.498112415402E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002309157 -0.006188970 0.002770778 2 1 -0.001418186 -0.000590788 -0.001797651 3 6 0.002695363 0.006223920 0.003005023 4 1 -0.001445614 0.000537033 -0.001808103 5 6 -0.003323189 -0.001160317 -0.001938733 6 1 0.001503437 0.000034563 0.000807382 7 6 -0.004109396 0.001279435 -0.002372355 8 1 0.001707077 -0.000144429 0.000909216 9 6 0.001558293 0.000314284 0.000054127 10 1 -0.000360116 -0.000316805 -0.000418881 11 1 -0.000621347 0.000321158 0.000480247 12 6 0.001780568 -0.000264097 0.000045650 13 1 -0.000647085 -0.000301962 0.000495464 14 1 -0.000413426 0.000285488 -0.000485541 15 6 -0.000182695 0.003530767 -0.001198715 16 1 0.000350563 0.000512303 0.000929092 17 6 0.001217713 -0.003652718 -0.000354788 18 1 -0.000051228 -0.000439616 0.000660390 19 6 -0.000688084 -0.000325144 -0.000959399 20 6 -0.000861270 0.000260917 -0.001276183 21 8 0.001352821 0.000102575 0.002292675 22 8 -0.000176396 0.000010981 0.000031842 23 8 -0.000176961 -0.000028578 0.000128461 ------------------------------------------------------------------- Cartesian Forces: Max 0.006223920 RMS 0.001763501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005641100 RMS 0.000646506 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06299 0.00069 0.00231 0.00426 0.00916 Eigenvalues --- 0.01131 0.01279 0.01391 0.01922 0.02216 Eigenvalues --- 0.02348 0.02585 0.02815 0.03175 0.03512 Eigenvalues --- 0.03680 0.03702 0.04105 0.04152 0.04303 Eigenvalues --- 0.04446 0.04744 0.04975 0.05222 0.06337 Eigenvalues --- 0.06593 0.07267 0.07738 0.08089 0.08197 Eigenvalues --- 0.08881 0.09675 0.09823 0.10352 0.12207 Eigenvalues --- 0.13439 0.15051 0.16868 0.18235 0.28517 Eigenvalues --- 0.31098 0.32283 0.32352 0.33508 0.35719 Eigenvalues --- 0.38595 0.39611 0.40081 0.40805 0.41013 Eigenvalues --- 0.41700 0.42254 0.42979 0.43733 0.44367 Eigenvalues --- 0.46422 0.48485 0.49465 0.55344 0.60856 Eigenvalues --- 0.73525 1.19493 1.20729 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D69 D6 1 0.58298 0.54754 -0.13465 0.13303 -0.12868 D15 R2 D9 D12 D73 1 0.12558 0.12273 -0.12216 0.11877 0.11679 RFO step: Lambda0=3.611810287D-05 Lambda=-1.24766457D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01776370 RMS(Int)= 0.00036545 Iteration 2 RMS(Cart)= 0.00035071 RMS(Int)= 0.00015121 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00015121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07637 0.00000 0.00000 0.00142 0.00142 2.07779 R2 2.65018 -0.00564 0.00000 -0.01698 -0.01685 2.63333 R3 2.63561 0.00061 0.00000 -0.00336 -0.00338 2.63223 R4 2.07639 0.00002 0.00000 0.00115 0.00115 2.07754 R5 2.63409 0.00064 0.00000 0.00334 0.00348 2.63757 R6 2.08343 -0.00030 0.00000 -0.00089 -0.00089 2.08254 R7 2.81590 -0.00040 0.00000 -0.00183 -0.00193 2.81397 R8 4.08632 -0.00069 0.00000 0.05361 0.05361 4.13993 R9 2.08301 -0.00025 0.00000 0.00132 0.00132 2.08433 R10 2.81497 -0.00042 0.00000 0.00291 0.00294 2.81791 R11 4.11273 -0.00094 0.00000 -0.05362 -0.05363 4.05910 R12 2.12216 0.00009 0.00000 0.00186 0.00186 2.12401 R13 2.12971 0.00001 0.00000 -0.00138 -0.00138 2.12834 R14 2.87638 -0.00049 0.00000 0.00043 0.00033 2.87672 R15 2.12991 0.00000 0.00000 -0.00236 -0.00236 2.12755 R16 2.12205 0.00013 0.00000 0.00197 0.00197 2.12402 R17 2.06682 -0.00029 0.00000 -0.00347 -0.00347 2.06335 R18 2.65854 0.00201 0.00000 0.00528 0.00532 2.66386 R19 2.81358 0.00006 0.00000 -0.00161 -0.00153 2.81206 R20 2.06585 -0.00025 0.00000 0.00049 0.00049 2.06634 R21 2.81101 0.00014 0.00000 0.00571 0.00566 2.81668 R22 2.66407 0.00025 0.00000 0.00061 0.00059 2.66466 R23 2.30612 0.00008 0.00000 0.00050 0.00050 2.30662 R24 2.66445 0.00038 0.00000 -0.00320 -0.00330 2.66115 R25 2.30622 0.00013 0.00000 0.00030 0.00030 2.30652 A1 2.10810 -0.00082 0.00000 -0.00446 -0.00496 2.10314 A2 2.10880 0.00017 0.00000 -0.00187 -0.00238 2.10642 A3 2.06047 0.00057 0.00000 0.00138 0.00134 2.06181 A4 2.10740 -0.00075 0.00000 -0.00304 -0.00372 2.10368 A5 2.06120 0.00053 0.00000 0.00056 0.00057 2.06177 A6 2.10913 0.00013 0.00000 -0.00294 -0.00361 2.10552 A7 2.10947 0.00034 0.00000 -0.00481 -0.00478 2.10469 A8 2.08598 -0.00029 0.00000 0.00623 0.00620 2.09218 A9 1.62509 0.00004 0.00000 -0.01025 -0.01023 1.61487 A10 2.02570 -0.00022 0.00000 -0.00100 -0.00102 2.02468 A11 1.67899 -0.00014 0.00000 0.01571 0.01570 1.69469 A12 1.73996 0.00058 0.00000 -0.00649 -0.00642 1.73354 A13 2.11102 0.00033 0.00000 -0.00921 -0.00996 2.10107 A14 2.08854 -0.00034 0.00000 -0.00307 -0.00328 2.08526 A15 1.61940 0.00008 0.00000 0.01086 0.01090 1.63029 A16 2.02693 -0.00020 0.00000 -0.00736 -0.00812 2.01881 A17 1.67425 -0.00007 0.00000 0.03297 0.03311 1.70736 A18 1.73580 0.00059 0.00000 0.01117 0.01121 1.74701 A19 1.92974 -0.00015 0.00000 -0.00540 -0.00544 1.92430 A20 1.86254 0.00052 0.00000 0.00918 0.00913 1.87166 A21 1.98279 -0.00036 0.00000 -0.00234 -0.00235 1.98044 A22 1.85780 -0.00013 0.00000 -0.00154 -0.00149 1.85631 A23 1.92813 0.00020 0.00000 -0.00727 -0.00734 1.92078 A24 1.89713 -0.00006 0.00000 0.00837 0.00836 1.90549 A25 1.98249 -0.00028 0.00000 -0.00284 -0.00273 1.97976 A26 1.86209 0.00053 0.00000 0.01176 0.01170 1.87380 A27 1.93040 -0.00022 0.00000 -0.00710 -0.00724 1.92317 A28 1.89724 -0.00010 0.00000 0.00820 0.00813 1.90537 A29 1.92831 0.00021 0.00000 -0.00798 -0.00810 1.92021 A30 1.85756 -0.00010 0.00000 -0.00079 -0.00071 1.85685 A31 1.57629 0.00002 0.00000 -0.01439 -0.01422 1.56207 A32 1.87991 -0.00057 0.00000 -0.01228 -0.01229 1.86762 A33 1.74730 0.00019 0.00000 -0.01276 -0.01274 1.73456 A34 2.18692 0.00020 0.00000 0.01514 0.01487 2.20179 A35 2.09947 0.00014 0.00000 0.00527 0.00490 2.10436 A36 1.86757 -0.00013 0.00000 0.00082 0.00055 1.86811 A37 1.87418 -0.00045 0.00000 0.00777 0.00771 1.88189 A38 1.56460 0.00010 0.00000 0.00725 0.00717 1.57177 A39 1.74466 0.00025 0.00000 -0.00773 -0.00769 1.73697 A40 2.19101 0.00016 0.00000 0.00540 0.00534 2.19634 A41 1.86978 -0.00023 0.00000 -0.00392 -0.00396 1.86582 A42 2.10416 0.00014 0.00000 -0.00599 -0.00593 2.09824 A43 1.90151 0.00002 0.00000 0.00200 0.00190 1.90341 A44 2.35385 0.00015 0.00000 0.00123 0.00128 2.35513 A45 2.02779 -0.00016 0.00000 -0.00319 -0.00314 2.02465 A46 1.90113 0.00000 0.00000 0.00290 0.00259 1.90372 A47 2.35443 0.00021 0.00000 -0.00193 -0.00179 2.35263 A48 2.02759 -0.00021 0.00000 -0.00090 -0.00076 2.02683 A49 1.88397 0.00037 0.00000 0.00012 -0.00028 1.88368 D1 -0.00109 -0.00001 0.00000 0.00655 0.00651 0.00542 D2 -3.03155 0.00087 0.00000 0.06167 0.06161 -2.96994 D3 3.02569 -0.00081 0.00000 -0.04215 -0.04212 2.98358 D4 -0.00477 0.00007 0.00000 0.01298 0.01299 0.00822 D5 0.10477 -0.00123 0.00000 -0.05855 -0.05857 0.04620 D6 -2.65123 -0.00067 0.00000 -0.05959 -0.05958 -2.71081 D7 1.83471 -0.00131 0.00000 -0.04711 -0.04712 1.78759 D8 -2.92196 -0.00036 0.00000 -0.00966 -0.00967 -2.93163 D9 0.60523 0.00021 0.00000 -0.01070 -0.01069 0.59454 D10 -1.19203 -0.00044 0.00000 0.00178 0.00178 -1.19025 D11 2.91347 0.00039 0.00000 0.05025 0.05013 2.96360 D12 -0.59711 -0.00029 0.00000 -0.01276 -0.01273 -0.60985 D13 1.19238 0.00038 0.00000 0.00615 0.00620 1.19857 D14 -0.11687 0.00133 0.00000 0.10544 0.10530 -0.01157 D15 2.65573 0.00064 0.00000 0.04243 0.04244 2.69816 D16 -1.83797 0.00132 0.00000 0.06134 0.06137 -1.77660 D17 -2.75833 0.00020 0.00000 0.02682 0.02680 -2.73154 D18 1.51138 0.00013 0.00000 0.02628 0.02628 1.53766 D19 -0.57900 0.00007 0.00000 0.01108 0.01105 -0.56795 D20 0.75088 0.00061 0.00000 0.02675 0.02673 0.77762 D21 -1.26259 0.00055 0.00000 0.02621 0.02622 -1.23637 D22 2.93021 0.00048 0.00000 0.01101 0.01099 2.94120 D23 -1.02688 0.00052 0.00000 0.01249 0.01246 -1.01442 D24 -3.04035 0.00045 0.00000 0.01195 0.01194 -3.02841 D25 1.15245 0.00039 0.00000 -0.00326 -0.00329 1.14916 D26 -1.19067 -0.00058 0.00000 -0.00407 -0.00407 -1.19474 D27 1.03416 -0.00050 0.00000 0.00333 0.00337 1.03753 D28 2.98265 -0.00075 0.00000 -0.00497 -0.00494 2.97771 D29 0.93011 -0.00024 0.00000 -0.00855 -0.00860 0.92152 D30 -3.12825 -0.00016 0.00000 -0.00115 -0.00116 -3.12940 D31 -1.17975 -0.00041 0.00000 -0.00945 -0.00947 -1.18922 D32 2.98671 -0.00038 0.00000 -0.00704 -0.00713 2.97958 D33 -1.07165 -0.00031 0.00000 0.00036 0.00031 -1.07134 D34 0.87684 -0.00056 0.00000 -0.00794 -0.00800 0.86884 D35 0.57277 -0.00002 0.00000 0.01089 0.01088 0.58365 D36 -1.51726 -0.00008 0.00000 -0.00554 -0.00559 -1.52285 D37 2.75264 -0.00014 0.00000 -0.00754 -0.00753 2.74511 D38 -2.92057 -0.00057 0.00000 -0.04962 -0.04956 -2.97013 D39 1.27258 -0.00063 0.00000 -0.06604 -0.06603 1.20655 D40 -0.74071 -0.00068 0.00000 -0.06805 -0.06797 -0.80868 D41 -1.15013 -0.00039 0.00000 -0.00785 -0.00787 -1.15800 D42 3.04302 -0.00045 0.00000 -0.02428 -0.02433 3.01869 D43 1.02973 -0.00050 0.00000 -0.02628 -0.02627 1.00346 D44 -1.03577 0.00049 0.00000 0.00457 0.00452 -1.03124 D45 1.18742 0.00059 0.00000 0.01498 0.01499 1.20241 D46 -2.98380 0.00077 0.00000 0.00957 0.00961 -2.97419 D47 3.12654 0.00014 0.00000 0.00826 0.00821 3.13475 D48 -0.93346 0.00025 0.00000 0.01868 0.01868 -0.91478 D49 1.17851 0.00043 0.00000 0.01326 0.01330 1.19181 D50 1.07071 0.00025 0.00000 0.00557 0.00554 1.07625 D51 -2.98928 0.00035 0.00000 0.01599 0.01601 -2.97327 D52 -0.87732 0.00054 0.00000 0.01057 0.01062 -0.86669 D53 0.00282 -0.00001 0.00000 -0.01150 -0.01152 -0.00870 D54 2.07276 0.00040 0.00000 0.00710 0.00712 2.07988 D55 -2.17817 0.00033 0.00000 0.00644 0.00640 -2.17177 D56 2.18302 -0.00033 0.00000 -0.02623 -0.02623 2.15679 D57 -2.03022 0.00009 0.00000 -0.00763 -0.00759 -2.03781 D58 0.00203 0.00002 0.00000 -0.00829 -0.00830 -0.00628 D59 -2.06780 -0.00040 0.00000 -0.02729 -0.02732 -2.09512 D60 0.00215 0.00001 0.00000 -0.00869 -0.00868 -0.00653 D61 2.03440 -0.00006 0.00000 -0.00934 -0.00939 2.02501 D62 0.00055 0.00001 0.00000 -0.00297 -0.00294 -0.00239 D63 -1.78755 0.00017 0.00000 -0.02133 -0.02132 -1.80887 D64 1.86157 0.00002 0.00000 -0.01010 -0.01010 1.85148 D65 1.80671 -0.00032 0.00000 -0.02435 -0.02450 1.78221 D66 0.01860 -0.00016 0.00000 -0.04271 -0.04287 -0.02427 D67 -2.61546 -0.00032 0.00000 -0.03148 -0.03165 -2.64711 D68 -1.86490 0.00009 0.00000 0.01620 0.01622 -1.84868 D69 2.63019 0.00025 0.00000 -0.00215 -0.00216 2.62803 D70 -0.00388 0.00009 0.00000 0.00908 0.00906 0.00519 D71 -1.97788 0.00094 0.00000 0.03724 0.03720 -1.94068 D72 1.17256 0.00027 0.00000 0.03032 0.03033 1.20288 D73 2.62363 0.00076 0.00000 0.06074 0.06062 2.68425 D74 -0.50912 0.00009 0.00000 0.05382 0.05375 -0.45537 D75 -0.01979 0.00035 0.00000 0.01894 0.01890 -0.00089 D76 3.13064 -0.00032 0.00000 0.01202 0.01204 -3.14051 D77 1.97779 -0.00097 0.00000 -0.03006 -0.03011 1.94768 D78 -1.17447 -0.00022 0.00000 -0.02115 -0.02116 -1.19563 D79 0.02633 -0.00051 0.00000 -0.03421 -0.03423 -0.00789 D80 -3.12593 0.00024 0.00000 -0.02530 -0.02527 3.13198 D81 -2.63805 -0.00067 0.00000 -0.02759 -0.02766 -2.66571 D82 0.49287 0.00008 0.00000 -0.01868 -0.01871 0.47417 D83 0.03628 -0.00066 0.00000 -0.04036 -0.04036 -0.00408 D84 -3.11230 -0.00013 0.00000 -0.03487 -0.03493 3.13596 D85 -0.03869 0.00072 0.00000 0.04599 0.04601 0.00732 D86 3.11132 0.00012 0.00000 0.03897 0.03895 -3.13292 Item Value Threshold Converged? Maximum Force 0.005641 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.071858 0.001800 NO RMS Displacement 0.017773 0.001200 NO Predicted change in Energy=-6.609641D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340158 0.700790 -0.647544 2 1 0 2.951664 1.258641 -1.371286 3 6 0 2.333020 -0.692680 -0.653132 4 1 0 2.942466 -1.251422 -1.377728 5 6 0 1.411711 1.359122 0.155449 6 1 0 1.245140 2.443081 0.046989 7 6 0 1.389366 -1.349100 0.138527 8 1 0 1.236560 -2.436809 0.038009 9 6 0 1.001138 0.762423 1.456510 10 1 0 -0.008541 1.150912 1.761396 11 1 0 1.729251 1.126034 2.235045 12 6 0 0.994586 -0.759843 1.450214 13 1 0 1.724336 -1.135868 2.220676 14 1 0 -0.016701 -1.141561 1.758322 15 6 0 -0.271054 0.701323 -1.083509 16 1 0 0.085965 1.342488 -1.891992 17 6 0 -0.263209 -0.708281 -1.074803 18 1 0 0.083178 -1.351665 -1.888273 19 6 0 -1.397355 1.136378 -0.213712 20 6 0 -1.391823 -1.142590 -0.203448 21 8 0 -2.047881 -0.003540 0.301768 22 8 0 -1.855160 2.214680 0.129182 23 8 0 -1.843735 -2.221720 0.144421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099518 0.000000 3 C 1.393499 2.169359 0.000000 4 H 2.169579 2.510087 1.099389 0.000000 5 C 1.392915 2.170823 2.390085 3.392460 0.000000 6 H 2.171870 2.515279 3.392145 4.308142 1.102033 7 C 2.392480 3.394204 1.395741 2.172715 2.708367 8 H 3.395944 4.310921 2.172990 2.513875 3.801784 9 C 2.494757 3.470910 2.888221 3.982114 1.489087 10 H 3.394405 4.311394 3.835582 4.932925 2.153957 11 H 2.977139 3.810184 3.466096 4.491806 2.116573 12 C 2.888702 3.983126 2.493989 3.468882 2.518019 13 H 3.461103 4.488006 2.970806 3.800751 3.253901 14 H 3.838910 4.936254 3.396733 4.313183 3.295903 15 C 2.647356 3.283189 2.984907 3.771802 2.190756 16 H 2.653641 2.913828 3.275048 3.892612 2.439239 17 C 2.990911 3.780488 2.630296 3.265442 2.931387 18 H 3.293317 3.912695 2.649835 2.906240 3.645567 19 C 3.787736 4.502098 4.177827 5.088277 2.841961 20 C 4.186043 5.098592 3.778769 4.491864 3.774543 21 O 4.544465 5.421039 4.536413 5.411236 3.721160 22 O 4.527236 5.125522 5.158063 6.107525 3.377146 23 O 5.164614 6.116056 4.518777 5.115285 4.839471 6 7 8 9 10 6 H 0.000000 7 C 3.796027 0.000000 8 H 4.879906 1.102980 0.000000 9 C 2.207011 2.519192 3.507514 0.000000 10 H 2.486083 3.292098 4.170382 1.123980 0.000000 11 H 2.599339 3.261472 4.214684 1.126267 1.801356 12 C 3.505787 1.491174 2.205695 1.522292 2.180386 13 H 4.214668 2.119674 2.587355 2.170363 2.905712 14 H 4.167801 2.154956 2.491547 2.179964 2.292490 15 C 2.571107 2.907680 3.657673 2.841461 2.892149 16 H 2.512894 3.614762 4.396801 3.519443 3.659628 17 C 3.669417 2.147982 2.544694 3.188901 3.400806 18 H 4.415370 2.411235 2.493670 4.061968 4.426216 19 C 2.959428 3.750665 4.446182 2.946565 2.414553 20 C 4.457952 2.809735 2.939678 3.480057 3.321782 21 O 4.110335 3.694841 4.096086 3.349125 2.760830 22 O 3.109789 4.819499 5.586000 3.468326 2.684348 23 O 5.595625 3.348798 3.089629 4.326660 4.166197 11 12 13 14 15 11 H 0.000000 12 C 2.170765 0.000000 13 H 2.261953 1.125851 0.000000 14 H 2.901310 1.123985 1.801392 0.000000 15 C 3.897999 3.186942 4.274867 3.396604 0.000000 16 H 4.447434 4.051632 5.073514 4.416541 1.091880 17 C 4.276646 2.821422 3.872125 2.876647 1.409652 18 H 5.084318 3.510899 4.429834 3.654008 2.233357 19 C 3.971420 3.476447 4.564460 3.314231 1.488077 20 C 4.564428 2.928488 3.948021 2.395726 2.330374 21 O 4.390924 3.338791 4.381095 2.746331 2.360707 22 O 4.297419 4.325964 5.330414 4.159132 2.504049 23 O 5.323945 3.449384 4.268611 2.666359 3.539113 16 17 18 19 20 16 H 0.000000 17 C 2.235033 0.000000 18 H 2.694157 1.093462 0.000000 19 C 2.249299 2.330351 3.344621 0.000000 20 C 3.348231 1.490522 2.248995 2.278998 0.000000 21 O 3.343303 2.361496 3.339930 1.410077 1.408222 22 O 2.934933 3.539434 4.532780 1.220613 3.405376 23 O 4.535891 2.505009 2.932889 3.406515 1.220557 21 22 23 21 O 0.000000 22 O 2.233254 0.000000 23 O 2.233105 4.436441 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 -2.318068 -0.688472 -0.653181 2 1 0 -2.937707 -1.243574 -1.372104 3 6 0 -2.302869 0.704926 -0.660453 4 1 0 -2.913962 1.266384 -1.381553 5 6 0 -1.388033 -1.351286 0.144266 6 1 0 -1.228506 -2.436319 0.035951 7 6 0 -1.350061 1.356739 0.124016 8 1 0 -1.191621 2.443426 0.021188 9 6 0 -0.965173 -0.755512 1.441811 10 1 0 0.044278 -1.149526 1.740297 11 1 0 -1.690084 -1.113996 2.225694 12 6 0 -0.949815 0.766681 1.433685 13 1 0 -1.672118 1.147822 2.208638 14 1 0 0.065743 1.142856 1.734478 15 6 0 0.290076 -0.704698 -1.106849 16 1 0 -0.076146 -1.344691 -1.912138 17 6 0 0.290484 0.704936 -1.099744 18 1 0 -0.057673 1.349402 -1.911600 19 6 0 1.419709 -1.145316 -0.244202 20 6 0 1.427495 1.133656 -0.236575 21 8 0 2.080336 -0.008620 0.265515 22 8 0 1.873556 -2.225875 0.096843 23 8 0 1.888024 2.210531 0.106954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214968 0.8820352 0.6761452 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7060463562 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA2\exo_DA_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000044 -0.001737 0.003336 Ang= 0.43 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) = -0.503388397069E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000768402 0.002448552 -0.000571745 2 1 0.000052523 -0.000002138 -0.000188097 3 6 0.000420311 -0.003027317 -0.000248896 4 1 0.000023330 -0.000011349 -0.000249964 5 6 -0.002801110 0.000648794 -0.000583330 6 1 0.000341896 0.000111334 0.000276628 7 6 0.000116600 -0.000676954 0.001306202 8 1 -0.000129230 0.000347134 -0.000144370 9 6 0.000307410 -0.000092032 0.000029124 10 1 0.000045646 0.000020127 0.000097960 11 1 -0.000136292 -0.000036391 0.000109150 12 6 0.000053960 0.000146270 -0.000510794 13 1 -0.000010069 -0.000041530 0.000027325 14 1 0.000213640 -0.000015499 0.000356060 15 6 0.000545563 0.001152526 0.001845216 16 1 0.000156735 0.000098454 0.000085090 17 6 -0.000465979 -0.001349522 -0.000082537 18 1 -0.000216752 0.000186885 0.000045030 19 6 0.000330298 0.000186158 -0.000819778 20 6 0.000156656 -0.000273633 -0.000844186 21 8 0.000148391 0.000276226 0.000419816 22 8 0.000072177 -0.000003963 -0.000147898 23 8 0.000005894 -0.000092132 -0.000206007 ------------------------------------------------------------------- Cartesian Forces: Max 0.003027317 RMS 0.000735799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002565496 RMS 0.000331333 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06269 0.00178 0.00330 0.00422 0.00834 Eigenvalues --- 0.01131 0.01278 0.01299 0.01899 0.02219 Eigenvalues --- 0.02421 0.02587 0.02818 0.03181 0.03512 Eigenvalues --- 0.03688 0.03706 0.04102 0.04140 0.04306 Eigenvalues --- 0.04443 0.04745 0.04976 0.05229 0.06353 Eigenvalues --- 0.06631 0.07266 0.07743 0.08100 0.08194 Eigenvalues --- 0.08853 0.09388 0.09706 0.10356 0.12192 Eigenvalues --- 0.13422 0.15018 0.16833 0.18213 0.28520 Eigenvalues --- 0.31091 0.32283 0.32352 0.33507 0.35753 Eigenvalues --- 0.38557 0.39574 0.40072 0.40796 0.41002 Eigenvalues --- 0.41697 0.42249 0.42981 0.43706 0.44362 Eigenvalues --- 0.46432 0.48479 0.49442 0.55353 0.60950 Eigenvalues --- 0.73529 1.19487 1.20728 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D6 1 0.57555 0.55623 0.13398 -0.13312 -0.12547 R2 D15 D9 D12 D19 1 0.12463 0.12370 -0.12147 0.12005 0.11458 RFO step: Lambda0=4.672220540D-06 Lambda=-3.68972812D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01752374 RMS(Int)= 0.00024525 Iteration 2 RMS(Cart)= 0.00025458 RMS(Int)= 0.00014253 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07779 0.00015 0.00000 -0.00015 -0.00015 2.07763 R2 2.63333 0.00257 0.00000 0.00570 0.00579 2.63912 R3 2.63223 0.00107 0.00000 0.00771 0.00774 2.63996 R4 2.07754 0.00018 0.00000 0.00044 0.00044 2.07798 R5 2.63757 0.00033 0.00000 -0.00681 -0.00676 2.63081 R6 2.08254 0.00003 0.00000 0.00254 0.00254 2.08508 R7 2.81397 0.00031 0.00000 0.00469 0.00473 2.81870 R8 4.13993 -0.00119 0.00000 -0.10965 -0.10969 4.03024 R9 2.08433 -0.00031 0.00000 -0.00225 -0.00225 2.08208 R10 2.81791 0.00011 0.00000 -0.00566 -0.00570 2.81221 R11 4.05910 0.00055 0.00000 0.11114 0.11112 4.17022 R12 2.12401 -0.00001 0.00000 0.00044 0.00044 2.12446 R13 2.12834 -0.00002 0.00000 -0.00130 -0.00130 2.12704 R14 2.87672 0.00047 0.00000 -0.00090 -0.00090 2.87582 R15 2.12755 0.00003 0.00000 0.00106 0.00106 2.12861 R16 2.12402 -0.00009 0.00000 0.00027 0.00027 2.12429 R17 2.06335 0.00005 0.00000 0.00386 0.00386 2.06721 R18 2.66386 0.00137 0.00000 0.00076 0.00074 2.66459 R19 2.81206 -0.00083 0.00000 0.00505 0.00502 2.81708 R20 2.06634 -0.00021 0.00000 -0.00399 -0.00399 2.06235 R21 2.81668 -0.00063 0.00000 -0.00739 -0.00732 2.80936 R22 2.66466 0.00010 0.00000 -0.00422 -0.00431 2.66035 R23 2.30662 -0.00007 0.00000 0.00004 0.00004 2.30666 R24 2.66115 0.00039 0.00000 0.00546 0.00543 2.66658 R25 2.30652 0.00002 0.00000 0.00033 0.00033 2.30685 A1 2.10314 0.00006 0.00000 -0.00187 -0.00200 2.10114 A2 2.10642 0.00018 0.00000 -0.00010 -0.00025 2.10617 A3 2.06181 -0.00024 0.00000 -0.00090 -0.00079 2.06102 A4 2.10368 0.00005 0.00000 -0.00294 -0.00305 2.10063 A5 2.06177 -0.00030 0.00000 -0.00099 -0.00083 2.06094 A6 2.10552 0.00023 0.00000 0.00203 0.00191 2.10743 A7 2.10469 -0.00008 0.00000 -0.00641 -0.00706 2.09763 A8 2.09218 -0.00016 0.00000 -0.00670 -0.00724 2.08494 A9 1.61487 -0.00012 0.00000 0.01380 0.01383 1.62869 A10 2.02468 0.00017 0.00000 -0.00859 -0.00939 2.01529 A11 1.69469 0.00012 0.00000 0.02329 0.02340 1.71809 A12 1.73354 0.00020 0.00000 0.02147 0.02165 1.75518 A13 2.10107 -0.00025 0.00000 0.00257 0.00209 2.10315 A14 2.08526 0.00011 0.00000 0.01057 0.01004 2.09530 A15 1.63029 -0.00021 0.00000 -0.02503 -0.02487 1.60542 A16 2.01881 0.00018 0.00000 0.00684 0.00650 2.02531 A17 1.70736 0.00008 0.00000 -0.00730 -0.00728 1.70008 A18 1.74701 0.00001 0.00000 -0.01538 -0.01526 1.73175 A19 1.92430 -0.00005 0.00000 -0.00233 -0.00238 1.92192 A20 1.87166 0.00004 0.00000 0.00511 0.00502 1.87668 A21 1.98044 0.00019 0.00000 -0.00054 -0.00035 1.98009 A22 1.85631 -0.00004 0.00000 -0.00101 -0.00097 1.85533 A23 1.92078 -0.00011 0.00000 -0.00299 -0.00308 1.91771 A24 1.90549 -0.00006 0.00000 0.00201 0.00197 1.90746 A25 1.97976 0.00032 0.00000 0.00172 0.00183 1.98159 A26 1.87380 -0.00018 0.00000 -0.00157 -0.00158 1.87221 A27 1.92317 0.00012 0.00000 0.00193 0.00187 1.92504 A28 1.90537 0.00009 0.00000 0.00210 0.00206 1.90743 A29 1.92021 -0.00030 0.00000 -0.00154 -0.00157 1.91864 A30 1.85685 -0.00006 0.00000 -0.00293 -0.00291 1.85394 A31 1.56207 -0.00033 0.00000 0.00662 0.00673 1.56880 A32 1.86762 0.00044 0.00000 0.02082 0.02072 1.88833 A33 1.73456 0.00004 0.00000 0.00238 0.00239 1.73695 A34 2.20179 0.00014 0.00000 -0.00478 -0.00510 2.19669 A35 2.10436 -0.00016 0.00000 -0.00712 -0.00724 2.09712 A36 1.86811 -0.00003 0.00000 -0.00316 -0.00324 1.86487 A37 1.88189 -0.00023 0.00000 -0.02038 -0.02046 1.86142 A38 1.57177 0.00008 0.00000 -0.01744 -0.01729 1.55448 A39 1.73697 0.00029 0.00000 -0.00189 -0.00180 1.73517 A40 2.19634 0.00019 0.00000 0.01046 0.00995 2.20629 A41 1.86582 -0.00011 0.00000 0.00345 0.00330 1.86912 A42 2.09824 -0.00015 0.00000 0.00765 0.00734 2.10558 A43 1.90341 0.00008 0.00000 0.00053 0.00041 1.90382 A44 2.35513 -0.00019 0.00000 -0.00402 -0.00396 2.35117 A45 2.02465 0.00011 0.00000 0.00348 0.00354 2.02819 A46 1.90372 -0.00004 0.00000 -0.00068 -0.00066 1.90306 A47 2.35263 -0.00016 0.00000 0.00357 0.00356 2.35619 A48 2.02683 0.00020 0.00000 -0.00290 -0.00291 2.02392 A49 1.88368 0.00010 0.00000 -0.00018 -0.00036 1.88333 D1 0.00542 -0.00011 0.00000 -0.01526 -0.01526 -0.00984 D2 -2.96994 -0.00007 0.00000 -0.00263 -0.00267 -2.97261 D3 2.98358 -0.00010 0.00000 -0.03493 -0.03491 2.94867 D4 0.00822 -0.00006 0.00000 -0.02229 -0.02232 -0.01410 D5 0.04620 -0.00019 0.00000 -0.06969 -0.06965 -0.02345 D6 -2.71081 -0.00001 0.00000 -0.00285 -0.00287 -2.71368 D7 1.78759 -0.00014 0.00000 -0.03498 -0.03502 1.75257 D8 -2.93163 -0.00019 0.00000 -0.04981 -0.04977 -2.98141 D9 0.59454 0.00000 0.00000 0.01703 0.01701 0.61155 D10 -1.19025 -0.00014 0.00000 -0.01510 -0.01514 -1.20539 D11 2.96360 -0.00011 0.00000 -0.03176 -0.03174 2.93187 D12 -0.60985 0.00005 0.00000 0.02235 0.02240 -0.58745 D13 1.19857 -0.00004 0.00000 -0.00840 -0.00846 1.19011 D14 -0.01157 -0.00005 0.00000 -0.01862 -0.01860 -0.03017 D15 2.69816 0.00011 0.00000 0.03549 0.03553 2.73370 D16 -1.77660 0.00002 0.00000 0.00474 0.00468 -1.77192 D17 -2.73154 -0.00010 0.00000 -0.00953 -0.00947 -2.74101 D18 1.53766 -0.00005 0.00000 -0.00996 -0.00987 1.52779 D19 -0.56795 -0.00013 0.00000 -0.01566 -0.01560 -0.58355 D20 0.77762 0.00013 0.00000 0.05391 0.05380 0.83142 D21 -1.23637 0.00017 0.00000 0.05348 0.05340 -1.18297 D22 2.94120 0.00009 0.00000 0.04778 0.04767 2.98887 D23 -1.01442 -0.00016 0.00000 0.01806 0.01803 -0.99639 D24 -3.02841 -0.00012 0.00000 0.01763 0.01763 -3.01078 D25 1.14916 -0.00020 0.00000 0.01193 0.01190 1.16107 D26 -1.19474 0.00009 0.00000 -0.00213 -0.00218 -1.19691 D27 1.03753 0.00020 0.00000 0.00001 0.00000 1.03753 D28 2.97771 0.00031 0.00000 0.00366 0.00369 2.98141 D29 0.92152 0.00000 0.00000 -0.00330 -0.00341 0.91811 D30 -3.12940 0.00011 0.00000 -0.00117 -0.00123 -3.13063 D31 -1.18922 0.00022 0.00000 0.00249 0.00246 -1.18676 D32 2.97958 0.00025 0.00000 -0.00147 -0.00152 2.97805 D33 -1.07134 0.00036 0.00000 0.00067 0.00065 -1.07069 D34 0.86884 0.00047 0.00000 0.00432 0.00435 0.87319 D35 0.58365 0.00015 0.00000 -0.01966 -0.01973 0.56393 D36 -1.52285 -0.00003 0.00000 -0.02228 -0.02236 -1.54521 D37 2.74511 0.00008 0.00000 -0.01894 -0.01900 2.72611 D38 -2.97013 0.00020 0.00000 0.03089 0.03096 -2.93917 D39 1.20655 0.00002 0.00000 0.02827 0.02833 1.23488 D40 -0.80868 0.00014 0.00000 0.03162 0.03169 -0.77699 D41 -1.15800 0.00036 0.00000 0.01627 0.01626 -1.14173 D42 3.01869 0.00017 0.00000 0.01365 0.01363 3.03232 D43 1.00346 0.00029 0.00000 0.01699 0.01699 1.02045 D44 -1.03124 -0.00045 0.00000 -0.00607 -0.00620 -1.03744 D45 1.20241 -0.00027 0.00000 -0.00704 -0.00698 1.19543 D46 -2.97419 -0.00038 0.00000 -0.00284 -0.00295 -2.97714 D47 3.13475 -0.00017 0.00000 -0.00264 -0.00274 3.13201 D48 -0.91478 0.00001 0.00000 -0.00360 -0.00352 -0.91829 D49 1.19181 -0.00010 0.00000 0.00059 0.00051 1.19232 D50 1.07625 -0.00039 0.00000 -0.00394 -0.00391 1.07235 D51 -2.97327 -0.00020 0.00000 -0.00491 -0.00469 -2.97796 D52 -0.86669 -0.00031 0.00000 -0.00071 -0.00066 -0.86735 D53 -0.00870 0.00009 0.00000 0.01898 0.01893 0.01023 D54 2.07988 0.00013 0.00000 0.01956 0.01955 2.09943 D55 -2.17177 -0.00007 0.00000 0.01637 0.01634 -2.15543 D56 2.15679 0.00009 0.00000 0.01321 0.01320 2.16999 D57 -2.03781 0.00012 0.00000 0.01379 0.01382 -2.02399 D58 -0.00628 -0.00007 0.00000 0.01060 0.01060 0.00433 D59 -2.09512 -0.00005 0.00000 0.01146 0.01141 -2.08371 D60 -0.00653 -0.00002 0.00000 0.01204 0.01203 0.00550 D61 2.02501 -0.00021 0.00000 0.00885 0.00881 2.03382 D62 -0.00239 -0.00001 0.00000 0.00025 0.00019 -0.00220 D63 -1.80887 -0.00002 0.00000 0.03493 0.03509 -1.77378 D64 1.85148 0.00018 0.00000 -0.00878 -0.00880 1.84268 D65 1.78221 -0.00002 0.00000 0.02372 0.02359 1.80580 D66 -0.02427 -0.00004 0.00000 0.05840 0.05848 0.03421 D67 -2.64711 0.00016 0.00000 0.01469 0.01460 -2.63251 D68 -1.84868 -0.00021 0.00000 -0.00957 -0.00961 -1.85829 D69 2.62803 -0.00023 0.00000 0.02511 0.02528 2.65331 D70 0.00519 -0.00003 0.00000 -0.01860 -0.01860 -0.01341 D71 -1.94068 -0.00035 0.00000 0.00728 0.00738 -1.93330 D72 1.20288 -0.00031 0.00000 0.01045 0.01052 1.21340 D73 2.68425 0.00006 0.00000 -0.00045 -0.00040 2.68385 D74 -0.45537 0.00009 0.00000 0.00272 0.00274 -0.45263 D75 -0.00089 0.00013 0.00000 0.02991 0.02989 0.02900 D76 -3.14051 0.00017 0.00000 0.03308 0.03302 -3.10748 D77 1.94768 -0.00026 0.00000 -0.02031 -0.02035 1.92733 D78 -1.19563 -0.00019 0.00000 -0.02548 -0.02555 -1.22118 D79 -0.00789 -0.00009 0.00000 0.00157 0.00162 -0.00627 D80 3.13198 -0.00002 0.00000 -0.00360 -0.00357 3.12841 D81 -2.66571 -0.00002 0.00000 -0.04029 -0.04024 -2.70595 D82 0.47417 0.00005 0.00000 -0.04546 -0.04543 0.42873 D83 -0.00408 -0.00019 0.00000 -0.02883 -0.02881 -0.03289 D84 3.13596 -0.00021 0.00000 -0.03133 -0.03130 3.10466 D85 0.00732 0.00017 0.00000 0.01718 0.01717 0.02449 D86 -3.13292 0.00012 0.00000 0.02126 0.02125 -3.11167 Item Value Threshold Converged? Maximum Force 0.002565 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.061768 0.001800 NO RMS Displacement 0.017528 0.001200 NO Predicted change in Energy=-1.959406D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.326322 0.694505 -0.654373 2 1 0 2.920262 1.253394 -1.391691 3 6 0 2.340873 -0.701967 -0.647813 4 1 0 2.939414 -1.254971 -1.386122 5 6 0 1.379313 1.346153 0.139456 6 1 0 1.234390 2.436149 0.048112 7 6 0 1.422053 -1.363143 0.162583 8 1 0 1.261018 -2.447848 0.055722 9 6 0 0.992004 0.755496 1.453213 10 1 0 -0.023237 1.128020 1.760410 11 1 0 1.716251 1.139838 2.224366 12 6 0 1.009168 -0.766201 1.461736 13 1 0 1.738086 -1.125711 2.241631 14 1 0 0.001651 -1.159057 1.768716 15 6 0 -0.256265 0.710277 -1.072567 16 1 0 0.096530 1.354832 -1.882967 17 6 0 -0.272327 -0.699611 -1.085895 18 1 0 0.090033 -1.344022 -1.888687 19 6 0 -1.388823 1.147143 -0.207267 20 6 0 -1.398592 -1.131998 -0.217167 21 8 0 -2.037001 0.010094 0.311273 22 8 0 -1.849317 2.228019 0.123783 23 8 0 -1.868731 -2.208598 0.114632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099436 0.000000 3 C 1.396564 2.170826 0.000000 4 H 2.170668 2.508445 1.099621 0.000000 5 C 1.397009 2.174290 2.395660 3.395166 0.000000 6 H 2.172354 2.512788 3.399469 4.311438 1.103375 7 C 2.391450 3.392147 1.392165 2.170847 2.709731 8 H 3.393153 4.306656 2.170057 2.513739 3.796769 9 C 2.495204 3.472688 2.891013 3.987005 1.491590 10 H 3.396989 4.314585 3.838933 4.935243 2.154581 11 H 2.976179 3.812926 3.468690 4.501873 2.122014 12 C 2.889026 3.984104 2.495548 3.474916 2.519419 13 H 3.470741 4.500968 2.981911 3.823675 3.264655 14 H 3.835511 4.932178 3.394186 4.311920 3.290671 15 C 2.616274 3.238385 2.986633 3.764689 2.132711 16 H 2.630104 2.867944 3.285286 3.891005 2.394953 17 C 2.980393 3.755044 2.649667 3.273201 2.900784 18 H 3.268044 3.873470 2.649205 2.894733 3.607305 19 C 3.769228 4.470163 4.186158 5.088565 2.796855 20 C 4.171599 5.071695 3.788664 4.494427 3.739675 21 O 4.521003 5.387052 4.537913 5.407980 3.672298 22 O 4.515877 5.098572 5.170867 6.110890 3.346936 23 O 5.159248 6.098266 4.535639 5.126395 4.815253 6 7 8 9 10 6 H 0.000000 7 C 3.805645 0.000000 8 H 4.884076 1.101789 0.000000 9 C 2.204009 2.517796 3.505248 0.000000 10 H 2.494954 3.293601 4.164386 1.124214 0.000000 11 H 2.578506 3.256135 4.216841 1.125580 1.800337 12 C 3.507720 1.488157 2.206409 1.521818 2.177875 13 H 4.213322 2.116292 2.598815 2.171907 2.900541 14 H 4.172005 2.153800 2.486230 2.178498 2.287227 15 C 2.540986 2.939628 3.680888 2.817762 2.873077 16 H 2.488581 3.650845 4.424356 3.505877 3.652394 17 C 3.659120 2.206783 2.590515 3.187936 3.391716 18 H 4.398913 2.445885 2.523958 4.048435 4.409051 19 C 2.933940 3.786732 4.473788 2.928979 2.395192 20 C 4.442369 2.855463 2.979841 3.473867 3.303043 21 O 4.081298 3.724639 4.121130 3.321825 2.721214 22 O 3.091649 4.857963 5.616275 3.465373 2.687585 23 O 5.586364 3.397992 3.139433 4.331450 4.153006 11 12 13 14 15 11 H 0.000000 12 C 2.171303 0.000000 13 H 2.265720 1.126413 0.000000 14 H 2.903857 1.124128 1.799990 0.000000 15 C 3.865891 3.194370 4.281611 3.410838 0.000000 16 H 4.420396 4.064323 5.085283 4.434346 1.093921 17 C 4.277364 2.852558 3.910978 2.904300 1.410042 18 H 5.072608 3.521934 4.452333 3.663144 2.237435 19 C 3.943904 3.492394 4.576082 3.340132 1.490733 20 C 4.563394 2.958011 3.985533 2.430050 2.330364 21 O 4.361553 3.347439 4.389489 2.765350 2.361417 22 O 4.279002 4.350449 5.348106 4.195732 2.504518 23 O 5.339953 3.489628 4.325032 2.708480 3.539678 16 17 18 19 20 16 H 0.000000 17 C 2.234304 0.000000 18 H 2.698868 1.091350 0.000000 19 C 2.248861 2.330032 3.349640 0.000000 20 C 3.345833 1.486647 2.248319 2.279183 0.000000 21 O 3.342897 2.360050 3.346300 1.407799 1.411095 22 O 2.928450 3.538536 4.535481 1.220632 3.407215 23 O 4.533286 2.503361 2.932155 3.405133 1.220733 21 22 23 21 O 0.000000 22 O 2.233734 0.000000 23 O 2.233737 4.436669 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 -2.289087 -0.724004 -0.665433 2 1 0 -2.878284 -1.292199 -1.399436 3 6 0 -2.321720 0.672174 -0.661898 4 1 0 -2.929938 1.215714 -1.399326 5 6 0 -1.330961 -1.361540 0.126513 6 1 0 -1.172235 -2.449769 0.037064 7 6 0 -1.408744 1.347020 0.143820 8 1 0 -1.262159 2.433478 0.034007 9 6 0 -0.946788 -0.762962 1.437603 10 1 0 0.074257 -1.121607 1.742068 11 1 0 -1.663313 -1.154921 2.212129 12 6 0 -0.983651 0.758401 1.442833 13 1 0 -1.714460 1.110187 2.224479 14 1 0 0.019746 1.164968 1.745422 15 6 0 0.292021 -0.707249 -1.092621 16 1 0 -0.055195 -1.358143 -1.900360 17 6 0 0.289755 0.702694 -1.109111 18 1 0 -0.083711 1.340549 -1.912049 19 6 0 1.433143 -1.127457 -0.230327 20 6 0 1.413326 1.151591 -0.245282 21 8 0 2.068318 0.019058 0.283437 22 8 0 1.908758 -2.201528 0.101492 23 8 0 1.870614 2.234937 0.082498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197696 0.8813127 0.6760467 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6247011747 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA2\exo_DA_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.001248 0.000973 -0.007892 Ang= 0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502211851312E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000803190 0.000679370 -0.000045394 2 1 0.000351269 0.000075106 0.000289142 3 6 -0.000528409 0.000256524 -0.000756041 4 1 0.000452692 -0.000001036 0.000377855 5 6 0.003209016 0.000380630 0.001908488 6 1 -0.000616495 -0.000515256 -0.000495570 7 6 -0.001676751 -0.000389270 -0.001142777 8 1 -0.000016913 -0.000165405 0.000134784 9 6 -0.000414049 -0.000033643 -0.000624552 10 1 0.000218522 0.000127691 0.000337363 11 1 0.000229748 -0.000037938 -0.000114211 12 6 0.000045687 -0.000115201 0.000414887 13 1 -0.000004337 0.000185772 0.000012949 14 1 -0.000095481 -0.000154553 -0.000203641 15 6 -0.001226325 0.000501420 -0.001289447 16 1 -0.000712288 -0.000415999 -0.000325756 17 6 0.000980433 -0.000357386 0.002260902 18 1 0.000258426 -0.000009285 -0.000018238 19 6 0.000023031 0.000430731 -0.000150124 20 6 0.000076022 -0.000154315 -0.000312295 21 8 -0.000342786 -0.000455135 -0.000306224 22 8 0.000207366 -0.000155868 -0.000008467 23 8 0.000384813 0.000323045 0.000056367 ------------------------------------------------------------------- Cartesian Forces: Max 0.003209016 RMS 0.000707419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001844766 RMS 0.000280789 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06276 0.00181 0.00397 0.00737 0.00838 Eigenvalues --- 0.01149 0.01275 0.01325 0.01907 0.02224 Eigenvalues --- 0.02441 0.02600 0.02820 0.03222 0.03540 Eigenvalues --- 0.03687 0.03776 0.04108 0.04150 0.04307 Eigenvalues --- 0.04451 0.04758 0.04982 0.05319 0.06357 Eigenvalues --- 0.06860 0.07293 0.07744 0.08102 0.08194 Eigenvalues --- 0.08845 0.09291 0.09667 0.10355 0.12202 Eigenvalues --- 0.13426 0.15022 0.16842 0.18214 0.28517 Eigenvalues --- 0.31089 0.32283 0.32352 0.33508 0.35725 Eigenvalues --- 0.38538 0.39556 0.40078 0.40789 0.40997 Eigenvalues --- 0.41706 0.42248 0.42982 0.43694 0.44361 Eigenvalues --- 0.46427 0.48515 0.49428 0.55362 0.60949 Eigenvalues --- 0.73530 1.19486 1.20739 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D15 1 0.57447 0.55666 0.13544 -0.13243 0.12644 D6 R2 D12 D9 D81 1 -0.12591 0.12477 0.12106 -0.12040 -0.11457 RFO step: Lambda0=3.852355501D-07 Lambda=-3.93612864D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01097553 RMS(Int)= 0.00009810 Iteration 2 RMS(Cart)= 0.00009627 RMS(Int)= 0.00005811 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07763 0.00003 0.00000 0.00009 0.00009 2.07773 R2 2.63912 0.00024 0.00000 0.00164 0.00166 2.64079 R3 2.63996 -0.00077 0.00000 -0.00463 -0.00460 2.63536 R4 2.07798 -0.00001 0.00000 -0.00027 -0.00027 2.07771 R5 2.63081 0.00049 0.00000 0.00464 0.00463 2.63544 R6 2.08508 -0.00039 0.00000 -0.00203 -0.00203 2.08305 R7 2.81870 -0.00017 0.00000 -0.00374 -0.00372 2.81498 R8 4.03024 0.00184 0.00000 0.07287 0.07286 4.10310 R9 2.08208 0.00015 0.00000 0.00104 0.00104 2.08312 R10 2.81221 0.00007 0.00000 0.00287 0.00286 2.81507 R11 4.17022 -0.00144 0.00000 -0.06930 -0.06931 4.10090 R12 2.12446 -0.00006 0.00000 -0.00041 -0.00041 2.12405 R13 2.12704 0.00006 0.00000 0.00119 0.00119 2.12822 R14 2.87582 0.00015 0.00000 0.00018 0.00019 2.87601 R15 2.12861 -0.00005 0.00000 -0.00040 -0.00040 2.12821 R16 2.12429 0.00008 0.00000 -0.00028 -0.00028 2.12401 R17 2.06721 -0.00023 0.00000 -0.00245 -0.00245 2.06476 R18 2.66459 0.00025 0.00000 -0.00029 -0.00029 2.66430 R19 2.81708 -0.00019 0.00000 -0.00465 -0.00467 2.81241 R20 2.06235 0.00010 0.00000 0.00251 0.00251 2.06487 R21 2.80936 -0.00055 0.00000 0.00318 0.00322 2.81257 R22 2.66035 0.00037 0.00000 0.00371 0.00367 2.66402 R23 2.30666 -0.00022 0.00000 -0.00015 -0.00015 2.30651 R24 2.66658 -0.00008 0.00000 -0.00269 -0.00270 2.66389 R25 2.30685 -0.00042 0.00000 -0.00033 -0.00033 2.30652 A1 2.10114 -0.00001 0.00000 -0.00011 -0.00018 2.10096 A2 2.10617 0.00006 0.00000 0.00189 0.00182 2.10799 A3 2.06102 -0.00002 0.00000 0.00022 0.00029 2.06131 A4 2.10063 -0.00007 0.00000 0.00030 0.00026 2.10089 A5 2.06094 0.00011 0.00000 0.00027 0.00032 2.06126 A6 2.10743 0.00001 0.00000 0.00074 0.00071 2.10814 A7 2.09763 -0.00010 0.00000 0.00544 0.00511 2.10274 A8 2.08494 0.00013 0.00000 0.00465 0.00441 2.08935 A9 1.62869 0.00000 0.00000 -0.01197 -0.01194 1.61676 A10 2.01529 0.00009 0.00000 0.00699 0.00668 2.02197 A11 1.71809 -0.00006 0.00000 -0.01501 -0.01495 1.70314 A12 1.75518 -0.00023 0.00000 -0.01231 -0.01226 1.74293 A13 2.10315 0.00019 0.00000 -0.00038 -0.00051 2.10264 A14 2.09530 -0.00027 0.00000 -0.00612 -0.00631 2.08900 A15 1.60542 0.00008 0.00000 0.01176 0.01181 1.61723 A16 2.02531 0.00003 0.00000 -0.00331 -0.00342 2.02189 A17 1.70008 -0.00006 0.00000 0.00346 0.00346 1.70354 A18 1.73175 0.00012 0.00000 0.01159 0.01164 1.74339 A19 1.92192 0.00013 0.00000 0.00269 0.00266 1.92458 A20 1.87668 -0.00023 0.00000 -0.00361 -0.00364 1.87305 A21 1.98009 0.00018 0.00000 0.00137 0.00144 1.98154 A22 1.85533 -0.00002 0.00000 -0.00097 -0.00095 1.85438 A23 1.91771 -0.00011 0.00000 0.00239 0.00236 1.92006 A24 1.90746 0.00004 0.00000 -0.00222 -0.00224 1.90522 A25 1.98159 -0.00010 0.00000 -0.00024 -0.00020 1.98139 A26 1.87221 0.00016 0.00000 0.00085 0.00083 1.87304 A27 1.92504 -0.00017 0.00000 -0.00043 -0.00044 1.92460 A28 1.90743 -0.00017 0.00000 -0.00222 -0.00223 1.90520 A29 1.91864 0.00024 0.00000 0.00151 0.00149 1.92013 A30 1.85394 0.00004 0.00000 0.00054 0.00055 1.85448 A31 1.56880 0.00051 0.00000 -0.00583 -0.00581 1.56299 A32 1.88833 -0.00071 0.00000 -0.01359 -0.01362 1.87471 A33 1.73695 0.00026 0.00000 0.00272 0.00274 1.73969 A34 2.19669 -0.00003 0.00000 0.00255 0.00242 2.19911 A35 2.09712 -0.00005 0.00000 0.00411 0.00407 2.10119 A36 1.86487 0.00004 0.00000 0.00261 0.00260 1.86747 A37 1.86142 0.00069 0.00000 0.01440 0.01436 1.87579 A38 1.55448 -0.00038 0.00000 0.00772 0.00781 1.56229 A39 1.73517 -0.00014 0.00000 0.00521 0.00522 1.74038 A40 2.20629 -0.00013 0.00000 -0.00711 -0.00730 2.19900 A41 1.86912 0.00004 0.00000 -0.00174 -0.00184 1.86728 A42 2.10558 0.00002 0.00000 -0.00442 -0.00458 2.10100 A43 1.90382 -0.00018 0.00000 -0.00069 -0.00074 1.90308 A44 2.35117 0.00000 0.00000 0.00245 0.00247 2.35364 A45 2.02819 0.00018 0.00000 -0.00175 -0.00173 2.02646 A46 1.90306 0.00010 0.00000 0.00007 0.00011 1.90316 A47 2.35619 -0.00014 0.00000 -0.00264 -0.00266 2.35353 A48 2.02392 0.00004 0.00000 0.00258 0.00257 2.02649 A49 1.88333 0.00000 0.00000 0.00031 0.00025 1.88358 D1 -0.00984 0.00019 0.00000 0.00983 0.00983 -0.00001 D2 -2.97261 -0.00011 0.00000 0.00155 0.00155 -2.97105 D3 2.94867 0.00035 0.00000 0.02224 0.02224 2.97090 D4 -0.01410 0.00005 0.00000 0.01396 0.01396 -0.00014 D5 -0.02345 0.00044 0.00000 0.04428 0.04431 0.02086 D6 -2.71368 0.00011 0.00000 -0.00013 -0.00014 -2.71382 D7 1.75257 0.00035 0.00000 0.02043 0.02043 1.77300 D8 -2.98141 0.00028 0.00000 0.03204 0.03207 -2.94934 D9 0.61155 -0.00005 0.00000 -0.01236 -0.01238 0.59917 D10 -1.20539 0.00020 0.00000 0.00820 0.00819 -1.19720 D11 2.93187 0.00016 0.00000 0.01836 0.01837 2.95024 D12 -0.58745 0.00001 0.00000 -0.01232 -0.01231 -0.59977 D13 1.19011 0.00015 0.00000 0.00727 0.00725 1.19736 D14 -0.03017 -0.00012 0.00000 0.01009 0.01010 -0.02007 D15 2.73370 -0.00027 0.00000 -0.02059 -0.02058 2.71312 D16 -1.77192 -0.00013 0.00000 -0.00100 -0.00102 -1.77294 D17 -2.74101 -0.00007 0.00000 0.00474 0.00476 -2.73624 D18 1.52779 0.00001 0.00000 0.00649 0.00653 1.53432 D19 -0.58355 0.00000 0.00000 0.01093 0.01096 -0.57259 D20 0.83142 -0.00034 0.00000 -0.03729 -0.03733 0.79408 D21 -1.18297 -0.00026 0.00000 -0.03554 -0.03557 -1.21854 D22 2.98887 -0.00026 0.00000 -0.03110 -0.03114 2.95774 D23 -0.99639 -0.00017 0.00000 -0.01555 -0.01555 -1.01194 D24 -3.01078 -0.00010 0.00000 -0.01381 -0.01379 -3.02457 D25 1.16107 -0.00010 0.00000 -0.00936 -0.00935 1.15171 D26 -1.19691 0.00013 0.00000 0.00335 0.00334 -1.19358 D27 1.03753 0.00013 0.00000 0.00023 0.00027 1.03781 D28 2.98141 0.00006 0.00000 0.00004 0.00006 2.98147 D29 0.91811 0.00002 0.00000 0.00406 0.00402 0.92213 D30 -3.13063 0.00002 0.00000 0.00094 0.00096 -3.12967 D31 -1.18676 -0.00005 0.00000 0.00074 0.00075 -1.18601 D32 2.97805 0.00004 0.00000 0.00377 0.00372 2.98178 D33 -1.07069 0.00003 0.00000 0.00065 0.00066 -1.07003 D34 0.87319 -0.00003 0.00000 0.00045 0.00045 0.87364 D35 0.56393 -0.00006 0.00000 0.01109 0.01106 0.57499 D36 -1.54521 0.00011 0.00000 0.01344 0.01341 -1.53180 D37 2.72611 0.00005 0.00000 0.01255 0.01253 2.73864 D38 -2.93917 -0.00016 0.00000 -0.01762 -0.01760 -2.95677 D39 1.23488 0.00000 0.00000 -0.01527 -0.01525 1.21963 D40 -0.77699 -0.00005 0.00000 -0.01616 -0.01613 -0.79312 D41 -1.14173 -0.00015 0.00000 -0.00834 -0.00833 -1.15006 D42 3.03232 0.00001 0.00000 -0.00598 -0.00598 3.02634 D43 1.02045 -0.00005 0.00000 -0.00687 -0.00686 1.01359 D44 -1.03744 0.00026 0.00000 0.00131 0.00128 -1.03616 D45 1.19543 0.00013 0.00000 -0.00037 -0.00036 1.19508 D46 -2.97714 0.00007 0.00000 -0.00303 -0.00309 -2.98023 D47 3.13201 0.00006 0.00000 -0.00074 -0.00075 3.13127 D48 -0.91829 -0.00007 0.00000 -0.00242 -0.00238 -0.92068 D49 1.19232 -0.00013 0.00000 -0.00508 -0.00512 1.18720 D50 1.07235 0.00001 0.00000 -0.00088 -0.00086 1.07148 D51 -2.97796 -0.00012 0.00000 -0.00257 -0.00250 -2.98046 D52 -0.86735 -0.00018 0.00000 -0.00523 -0.00523 -0.87258 D53 0.01023 -0.00014 0.00000 -0.01179 -0.01178 -0.00156 D54 2.09943 -0.00012 0.00000 -0.01243 -0.01242 2.08701 D55 -2.15543 -0.00003 0.00000 -0.01220 -0.01220 -2.16764 D56 2.16999 0.00006 0.00000 -0.00545 -0.00544 2.16455 D57 -2.02399 0.00009 0.00000 -0.00609 -0.00607 -2.03007 D58 0.00433 0.00017 0.00000 -0.00586 -0.00586 -0.00153 D59 -2.08371 0.00000 0.00000 -0.00653 -0.00654 -2.09024 D60 0.00550 0.00002 0.00000 -0.00717 -0.00717 -0.00168 D61 2.03382 0.00011 0.00000 -0.00695 -0.00696 2.02686 D62 -0.00220 0.00004 0.00000 0.00126 0.00125 -0.00095 D63 -1.77378 0.00004 0.00000 -0.01744 -0.01737 -1.79115 D64 1.84268 0.00017 0.00000 0.01221 0.01220 1.85488 D65 1.80580 0.00012 0.00000 -0.01640 -0.01644 1.78936 D66 0.03421 0.00012 0.00000 -0.03510 -0.03506 -0.00084 D67 -2.63251 0.00025 0.00000 -0.00545 -0.00549 -2.63800 D68 -1.85829 0.00002 0.00000 0.00266 0.00266 -1.85563 D69 2.65331 0.00002 0.00000 -0.01604 -0.01596 2.63736 D70 -0.01341 0.00015 0.00000 0.01361 0.01361 0.00020 D71 -1.93330 0.00046 0.00000 -0.00494 -0.00490 -1.93820 D72 1.21340 0.00045 0.00000 -0.00590 -0.00588 1.20753 D73 2.68385 -0.00029 0.00000 -0.00063 -0.00061 2.68325 D74 -0.45263 -0.00030 0.00000 -0.00158 -0.00158 -0.45421 D75 0.02900 -0.00019 0.00000 -0.01786 -0.01786 0.01114 D76 -3.10748 -0.00021 0.00000 -0.01881 -0.01883 -3.12631 D77 1.92733 0.00063 0.00000 0.01194 0.01193 1.93926 D78 -1.22118 0.00056 0.00000 0.01497 0.01494 -1.20623 D79 -0.00627 -0.00007 0.00000 -0.00524 -0.00521 -0.01148 D80 3.12841 -0.00014 0.00000 -0.00221 -0.00220 3.12622 D81 -2.70595 0.00010 0.00000 0.02329 0.02331 -2.68264 D82 0.42873 0.00003 0.00000 0.02631 0.02632 0.45506 D83 -0.03289 0.00015 0.00000 0.01456 0.01456 -0.01832 D84 3.10466 0.00016 0.00000 0.01533 0.01534 3.12000 D85 0.02449 -0.00005 0.00000 -0.00604 -0.00604 0.01845 D86 -3.11167 0.00001 0.00000 -0.00840 -0.00840 -3.12007 Item Value Threshold Converged? Maximum Force 0.001845 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.040684 0.001800 NO RMS Displacement 0.010986 0.001200 NO Predicted change in Energy=-2.023612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333082 0.699465 -0.651070 2 1 0 2.936179 1.255977 -1.382805 3 6 0 2.333302 -0.697978 -0.651893 4 1 0 2.936586 -1.253363 -1.384315 5 6 0 1.400842 1.355802 0.152043 6 1 0 1.241385 2.441755 0.050307 7 6 0 1.401326 -1.355506 0.150624 8 1 0 1.242824 -2.441570 0.048176 9 6 0 1.002195 0.760326 1.457977 10 1 0 -0.007530 1.143965 1.768856 11 1 0 1.731871 1.130451 2.231878 12 6 0 1.003588 -0.761590 1.457599 13 1 0 1.735235 -1.130741 2.230093 14 1 0 -0.004917 -1.147293 1.769819 15 6 0 -0.266030 0.704994 -1.077747 16 1 0 0.091151 1.346952 -1.886536 17 6 0 -0.265628 -0.704892 -1.077107 18 1 0 0.091285 -1.347313 -1.885722 19 6 0 -1.398131 1.140145 -0.215243 20 6 0 -1.397783 -1.139662 -0.214332 21 8 0 -2.048417 0.000303 0.299788 22 8 0 -1.860055 2.219199 0.119452 23 8 0 -1.859283 -2.218632 0.121238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099485 0.000000 3 C 1.397444 2.171551 0.000000 4 H 2.171498 2.509340 1.099476 0.000000 5 C 1.394575 2.173242 2.394536 3.395092 0.000000 6 H 2.172396 2.516388 3.397542 4.311119 1.102303 7 C 2.394533 3.395147 1.394616 2.173360 2.711308 8 H 3.397604 4.311266 2.172407 2.516485 3.802077 9 C 2.494602 3.472176 2.889644 3.984399 1.489622 10 H 3.395892 4.314039 3.838264 4.935331 2.154639 11 H 2.976338 3.812092 3.467132 4.495638 2.118036 12 C 2.889415 3.984141 2.494422 3.472003 2.519054 13 H 3.465281 4.493519 2.975031 3.810804 3.257761 14 H 3.838939 4.936070 3.396150 4.314192 3.295275 15 C 2.633907 3.263554 2.984328 3.766418 2.171266 16 H 2.640430 2.890710 3.276175 3.887206 2.423050 17 C 2.984463 3.766965 2.633494 3.263338 2.921367 18 H 3.277090 3.888889 2.640191 2.890670 3.629635 19 C 3.782340 4.490308 4.182458 5.087769 2.831194 20 C 4.182402 5.087990 3.782531 4.490941 3.767476 21 O 4.537675 5.408700 4.537924 5.409080 3.708988 22 O 4.526112 5.117463 5.166153 6.109646 3.373420 23 O 5.166012 6.109952 4.526355 5.118477 4.837969 6 7 8 9 10 6 H 0.000000 7 C 3.801952 0.000000 8 H 4.883326 1.102340 0.000000 9 C 2.205890 2.518973 3.506791 0.000000 10 H 2.489469 3.294072 4.168956 1.123997 0.000000 11 H 2.592171 3.258966 4.215099 1.126207 1.800024 12 C 3.506913 1.489670 2.205911 1.521917 2.179537 13 H 4.214034 2.118067 2.592587 2.170172 2.902457 14 H 4.170283 2.154684 2.489189 2.179572 2.291261 15 C 2.561473 2.921410 3.666772 2.835728 2.891828 16 H 2.504594 3.629030 4.407081 3.515664 3.662353 17 C 3.666542 2.170105 2.560809 3.190750 3.403586 18 H 4.407717 2.421359 2.502679 4.056134 4.424045 19 C 2.954953 3.768169 4.457883 2.950508 2.422899 20 C 4.456657 2.831041 2.955787 3.488047 3.328783 21 O 4.104354 3.709609 4.105889 3.350414 2.762489 22 O 3.110183 4.839018 5.599617 3.480293 2.703426 23 O 5.598069 3.373043 3.110966 4.341558 4.177404 11 12 13 14 15 11 H 0.000000 12 C 2.170189 0.000000 13 H 2.261195 1.126200 0.000000 14 H 2.901388 1.123979 1.800071 0.000000 15 C 3.889247 3.192301 4.279813 3.407020 0.000000 16 H 4.438487 4.057306 5.078249 4.427123 1.092624 17 C 4.278769 2.835288 3.888750 2.892866 1.409886 18 H 5.077939 3.514707 4.437275 3.662272 2.234382 19 C 3.973086 3.490452 4.577617 3.333751 1.488262 20 C 4.575161 2.950403 3.973802 2.424250 2.330045 21 O 4.393266 3.351976 4.395608 2.766562 2.360317 22 O 4.306931 4.344674 5.348179 4.183123 2.503401 23 O 5.344862 3.479205 4.307127 2.702639 3.538872 16 17 18 19 20 16 H 0.000000 17 C 2.234397 0.000000 18 H 2.694265 1.092680 0.000000 19 C 2.248099 2.330137 3.346089 0.000000 20 C 3.346108 1.488349 2.248107 2.279808 0.000000 21 O 3.342338 2.360398 3.342282 1.409740 1.409669 22 O 2.931212 3.538963 4.533040 1.220553 3.406913 23 O 4.533072 2.503434 2.931178 3.406944 1.220559 21 22 23 21 O 0.000000 22 O 2.234166 0.000000 23 O 2.234128 4.437832 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 -2.304889 -0.700658 -0.666540 2 1 0 -2.909034 -1.257798 -1.396931 3 6 0 -2.305708 0.696785 -0.668071 4 1 0 -2.910518 1.251540 -1.399712 5 6 0 -1.370957 -1.356188 0.135263 6 1 0 -1.211214 -2.442125 0.033797 7 6 0 -1.372604 1.355118 0.132471 8 1 0 -1.214747 2.441198 0.029195 9 6 0 -0.970268 -0.759880 1.440192 10 1 0 0.040166 -1.142930 1.749489 11 1 0 -1.698423 -1.129923 2.215563 12 6 0 -0.972313 0.762035 1.439046 13 1 0 -1.702759 1.131265 2.212639 14 1 0 0.036574 1.148328 1.749295 15 6 0 0.293471 -0.705293 -1.097787 16 1 0 -0.064858 -1.347814 -1.905620 17 6 0 0.292466 0.704593 -1.097861 18 1 0 -0.066144 1.346451 -1.906172 19 6 0 1.427274 -1.139523 -0.237055 20 6 0 1.425951 1.140285 -0.237299 21 8 0 2.077976 0.000858 0.276253 22 8 0 1.890247 -2.218209 0.097373 23 8 0 1.887579 2.219622 0.096912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196464 0.8796239 0.6747471 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4489680431 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA2\exo_DA_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.001172 0.000658 0.005251 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504155117691E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000338943 -0.000484161 0.000182570 2 1 0.000035641 -0.000004274 0.000081216 3 6 -0.000309995 0.000511796 0.000182331 4 1 0.000030036 -0.000006646 0.000079741 5 6 0.000421171 -0.000120344 -0.000200597 6 1 -0.000018379 -0.000052170 -0.000032680 7 6 0.000483185 0.000089580 -0.000119330 8 1 -0.000032699 0.000074217 -0.000040002 9 6 -0.000057998 0.000081496 0.000067656 10 1 -0.000075755 0.000027632 -0.000125830 11 1 0.000030952 -0.000011114 -0.000021221 12 6 -0.000066023 -0.000067866 0.000032148 13 1 0.000028462 0.000004357 -0.000020667 14 1 -0.000084461 -0.000022055 -0.000134454 15 6 -0.000122132 0.000132844 -0.000020411 16 1 -0.000017317 -0.000024817 0.000010615 17 6 -0.000211700 -0.000156024 -0.000111581 18 1 -0.000051131 0.000043162 -0.000004617 19 6 0.000078826 -0.000084310 0.000090729 20 6 0.000112089 0.000046227 0.000130276 21 8 0.000000997 0.000018391 -0.000069030 22 8 0.000084182 -0.000118839 0.000027366 23 8 0.000080992 0.000122921 0.000015773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511796 RMS 0.000151656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000434599 RMS 0.000086335 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06283 0.00179 0.00393 0.00834 0.00870 Eigenvalues --- 0.01154 0.01284 0.01376 0.01950 0.02226 Eigenvalues --- 0.02534 0.02610 0.02854 0.03227 0.03556 Eigenvalues --- 0.03690 0.03804 0.04108 0.04163 0.04317 Eigenvalues --- 0.04452 0.04755 0.04981 0.05328 0.06464 Eigenvalues --- 0.06876 0.07296 0.07780 0.08189 0.08253 Eigenvalues --- 0.08867 0.09354 0.09700 0.10419 0.12204 Eigenvalues --- 0.13427 0.15024 0.16841 0.18216 0.28521 Eigenvalues --- 0.31091 0.32284 0.32352 0.33508 0.35772 Eigenvalues --- 0.38549 0.39566 0.40080 0.40797 0.41000 Eigenvalues --- 0.41707 0.42249 0.42982 0.43702 0.44362 Eigenvalues --- 0.46454 0.48521 0.49436 0.55369 0.61101 Eigenvalues --- 0.73572 1.19488 1.20757 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D6 1 -0.57640 -0.55453 -0.13419 0.13283 0.12656 D15 R2 D9 D12 D19 1 -0.12511 -0.12474 0.12167 -0.12031 -0.11472 RFO step: Lambda0=1.604119011D-07 Lambda=-1.31584154D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00387895 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 -0.00004 0.00000 0.00001 0.00001 2.07773 R2 2.64079 -0.00043 0.00000 -0.00159 -0.00159 2.63920 R3 2.63536 -0.00032 0.00000 -0.00066 -0.00066 2.63470 R4 2.07771 -0.00003 0.00000 0.00002 0.00002 2.07773 R5 2.63544 -0.00031 0.00000 -0.00071 -0.00071 2.63474 R6 2.08305 -0.00005 0.00000 -0.00007 -0.00007 2.08298 R7 2.81498 -0.00011 0.00000 0.00044 0.00044 2.81542 R8 4.10310 -0.00005 0.00000 -0.00118 -0.00118 4.10192 R9 2.08312 -0.00006 0.00000 -0.00011 -0.00011 2.08302 R10 2.81507 -0.00012 0.00000 0.00035 0.00035 2.81542 R11 4.10090 0.00000 0.00000 -0.00005 -0.00005 4.10085 R12 2.12405 0.00004 0.00000 0.00010 0.00010 2.12415 R13 2.12822 0.00000 0.00000 -0.00011 -0.00011 2.12811 R14 2.87601 -0.00005 0.00000 0.00050 0.00049 2.87650 R15 2.12821 0.00000 0.00000 -0.00012 -0.00012 2.12809 R16 2.12401 0.00005 0.00000 0.00014 0.00014 2.12415 R17 2.06476 -0.00003 0.00000 -0.00012 -0.00012 2.06464 R18 2.66430 -0.00014 0.00000 0.00051 0.00051 2.66481 R19 2.81241 -0.00012 0.00000 0.00003 0.00003 2.81244 R20 2.06487 -0.00004 0.00000 -0.00022 -0.00022 2.06464 R21 2.81257 -0.00013 0.00000 -0.00004 -0.00004 2.81254 R22 2.66402 -0.00004 0.00000 -0.00033 -0.00033 2.66369 R23 2.30651 -0.00013 0.00000 -0.00006 -0.00006 2.30645 R24 2.66389 -0.00003 0.00000 -0.00024 -0.00024 2.66365 R25 2.30652 -0.00013 0.00000 -0.00007 -0.00007 2.30645 A1 2.10096 -0.00003 0.00000 0.00029 0.00029 2.10126 A2 2.10799 -0.00004 0.00000 -0.00009 -0.00009 2.10790 A3 2.06131 0.00008 0.00000 0.00028 0.00028 2.06159 A4 2.10089 -0.00002 0.00000 0.00038 0.00038 2.10127 A5 2.06126 0.00008 0.00000 0.00029 0.00029 2.06155 A6 2.10814 -0.00005 0.00000 -0.00027 -0.00027 2.10787 A7 2.10274 0.00006 0.00000 0.00013 0.00013 2.10286 A8 2.08935 -0.00001 0.00000 -0.00031 -0.00031 2.08904 A9 1.61676 0.00013 0.00000 0.00268 0.00268 1.61943 A10 2.02197 -0.00004 0.00000 0.00024 0.00024 2.02221 A11 1.70314 -0.00001 0.00000 -0.00087 -0.00087 1.70227 A12 1.74293 -0.00016 0.00000 -0.00204 -0.00204 1.74088 A13 2.10264 0.00006 0.00000 0.00006 0.00006 2.10270 A14 2.08900 -0.00001 0.00000 0.00012 0.00012 2.08912 A15 1.61723 0.00013 0.00000 0.00238 0.00238 1.61962 A16 2.02189 -0.00003 0.00000 0.00010 0.00010 2.02199 A17 1.70354 -0.00003 0.00000 -0.00086 -0.00086 1.70268 A18 1.74339 -0.00016 0.00000 -0.00234 -0.00235 1.74105 A19 1.92458 -0.00008 0.00000 -0.00068 -0.00068 1.92390 A20 1.87305 0.00003 0.00000 0.00000 0.00000 1.87304 A21 1.98154 -0.00005 0.00000 -0.00037 -0.00037 1.98116 A22 1.85438 0.00004 0.00000 0.00090 0.00090 1.85528 A23 1.92006 0.00010 0.00000 0.00033 0.00033 1.92039 A24 1.90522 -0.00004 0.00000 -0.00009 -0.00009 1.90513 A25 1.98139 -0.00003 0.00000 -0.00029 -0.00029 1.98110 A26 1.87304 0.00002 0.00000 0.00003 0.00003 1.87307 A27 1.92460 -0.00008 0.00000 -0.00078 -0.00078 1.92382 A28 1.90520 -0.00004 0.00000 -0.00006 -0.00006 1.90515 A29 1.92013 0.00009 0.00000 0.00025 0.00025 1.92038 A30 1.85448 0.00004 0.00000 0.00093 0.00093 1.85541 A31 1.56299 0.00007 0.00000 0.00181 0.00181 1.56480 A32 1.87471 0.00000 0.00000 0.00040 0.00040 1.87511 A33 1.73969 -0.00012 0.00000 -0.00261 -0.00261 1.73707 A34 2.19911 -0.00007 0.00000 -0.00031 -0.00031 2.19880 A35 2.10119 0.00008 0.00000 0.00060 0.00060 2.10178 A36 1.86747 0.00002 0.00000 -0.00023 -0.00023 1.86724 A37 1.87579 -0.00005 0.00000 -0.00066 -0.00066 1.87512 A38 1.56229 0.00010 0.00000 0.00278 0.00278 1.56507 A39 1.74038 -0.00013 0.00000 -0.00350 -0.00350 1.73688 A40 2.19900 -0.00008 0.00000 -0.00020 -0.00020 2.19879 A41 1.86728 0.00003 0.00000 -0.00018 -0.00018 1.86710 A42 2.10100 0.00007 0.00000 0.00086 0.00087 2.10187 A43 1.90308 -0.00001 0.00000 0.00029 0.00029 1.90338 A44 2.35364 0.00002 0.00000 -0.00013 -0.00013 2.35350 A45 2.02646 -0.00001 0.00000 -0.00015 -0.00015 2.02631 A46 1.90316 -0.00003 0.00000 0.00026 0.00026 1.90343 A47 2.35353 0.00002 0.00000 -0.00010 -0.00010 2.35343 A48 2.02649 0.00000 0.00000 -0.00016 -0.00016 2.02632 A49 1.88358 -0.00001 0.00000 -0.00009 -0.00009 1.88349 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -2.97105 -0.00003 0.00000 -0.00265 -0.00265 -2.97371 D3 2.97090 0.00003 0.00000 0.00319 0.00319 2.97409 D4 -0.00014 0.00000 0.00000 0.00053 0.00053 0.00039 D5 0.02086 0.00003 0.00000 0.00392 0.00392 0.02478 D6 -2.71382 -0.00001 0.00000 0.00371 0.00371 -2.71011 D7 1.77300 0.00010 0.00000 0.00455 0.00455 1.77754 D8 -2.94934 0.00000 0.00000 0.00069 0.00069 -2.94865 D9 0.59917 -0.00004 0.00000 0.00047 0.00047 0.59964 D10 -1.19720 0.00007 0.00000 0.00131 0.00131 -1.19589 D11 2.95024 -0.00001 0.00000 -0.00107 -0.00107 2.94917 D12 -0.59977 0.00004 0.00000 -0.00024 -0.00024 -0.60000 D13 1.19736 -0.00007 0.00000 -0.00152 -0.00153 1.19584 D14 -0.02007 -0.00004 0.00000 -0.00381 -0.00381 -0.02388 D15 2.71312 0.00001 0.00000 -0.00298 -0.00298 2.71014 D16 -1.77294 -0.00009 0.00000 -0.00426 -0.00426 -1.77720 D17 -2.73624 0.00004 0.00000 -0.00127 -0.00127 -2.73751 D18 1.53432 0.00002 0.00000 -0.00198 -0.00198 1.53234 D19 -0.57259 0.00007 0.00000 -0.00163 -0.00163 -0.57422 D20 0.79408 -0.00002 0.00000 -0.00146 -0.00146 0.79262 D21 -1.21854 -0.00004 0.00000 -0.00217 -0.00217 -1.22071 D22 2.95774 0.00002 0.00000 -0.00182 -0.00182 2.95592 D23 -1.01194 0.00009 0.00000 0.00058 0.00058 -1.01137 D24 -3.02457 0.00007 0.00000 -0.00013 -0.00013 -3.02470 D25 1.15171 0.00013 0.00000 0.00021 0.00021 1.15192 D26 -1.19358 -0.00008 0.00000 -0.00293 -0.00293 -1.19651 D27 1.03781 -0.00013 0.00000 -0.00246 -0.00246 1.03535 D28 2.98147 -0.00016 0.00000 -0.00364 -0.00364 2.97782 D29 0.92213 0.00000 0.00000 -0.00243 -0.00243 0.91970 D30 -3.12967 -0.00005 0.00000 -0.00195 -0.00195 -3.13163 D31 -1.18601 -0.00008 0.00000 -0.00314 -0.00314 -1.18915 D32 2.98178 -0.00008 0.00000 -0.00290 -0.00290 2.97887 D33 -1.07003 -0.00013 0.00000 -0.00243 -0.00243 -1.07246 D34 0.87364 -0.00016 0.00000 -0.00362 -0.00362 0.87002 D35 0.57499 -0.00008 0.00000 -0.00135 -0.00135 0.57364 D36 -1.53180 -0.00003 0.00000 -0.00112 -0.00112 -1.53292 D37 2.73864 -0.00004 0.00000 -0.00183 -0.00183 2.73681 D38 -2.95677 -0.00001 0.00000 -0.00056 -0.00056 -2.95733 D39 1.21963 0.00004 0.00000 -0.00033 -0.00033 1.21930 D40 -0.79312 0.00002 0.00000 -0.00104 -0.00104 -0.79416 D41 -1.15006 -0.00014 0.00000 -0.00278 -0.00278 -1.15284 D42 3.02634 -0.00008 0.00000 -0.00255 -0.00255 3.02379 D43 1.01359 -0.00010 0.00000 -0.00326 -0.00326 1.01033 D44 -1.03616 0.00013 0.00000 0.00008 0.00008 -1.03608 D45 1.19508 0.00008 0.00000 0.00080 0.00080 1.19588 D46 -2.98023 0.00016 0.00000 0.00190 0.00190 -2.97833 D47 3.13127 0.00005 0.00000 -0.00031 -0.00030 3.13096 D48 -0.92068 0.00000 0.00000 0.00041 0.00041 -0.92026 D49 1.18720 0.00008 0.00000 0.00151 0.00151 1.18871 D50 1.07148 0.00012 0.00000 0.00039 0.00039 1.07187 D51 -2.98046 0.00007 0.00000 0.00111 0.00111 -2.97935 D52 -0.87258 0.00015 0.00000 0.00220 0.00220 -0.87038 D53 -0.00156 0.00000 0.00000 0.00205 0.00205 0.00049 D54 2.08701 -0.00002 0.00000 0.00186 0.00186 2.08887 D55 -2.16764 0.00006 0.00000 0.00308 0.00308 -2.16455 D56 2.16455 -0.00006 0.00000 0.00114 0.00114 2.16569 D57 -2.03007 -0.00008 0.00000 0.00095 0.00095 -2.02912 D58 -0.00153 0.00000 0.00000 0.00218 0.00218 0.00065 D59 -2.09024 0.00002 0.00000 0.00236 0.00235 -2.08789 D60 -0.00168 0.00000 0.00000 0.00216 0.00216 0.00049 D61 2.02686 0.00008 0.00000 0.00339 0.00339 2.03026 D62 -0.00095 0.00000 0.00000 0.00138 0.00138 0.00044 D63 -1.79115 -0.00005 0.00000 -0.00167 -0.00167 -1.79282 D64 1.85488 -0.00015 0.00000 -0.00291 -0.00291 1.85197 D65 1.78936 0.00005 0.00000 0.00396 0.00396 1.79332 D66 -0.00084 0.00000 0.00000 0.00091 0.00091 0.00007 D67 -2.63800 -0.00010 0.00000 -0.00033 -0.00033 -2.63833 D68 -1.85563 0.00013 0.00000 0.00426 0.00426 -1.85137 D69 2.63736 0.00008 0.00000 0.00121 0.00121 2.63856 D70 0.00020 -0.00001 0.00000 -0.00003 -0.00003 0.00017 D71 -1.93820 0.00004 0.00000 -0.00091 -0.00091 -1.93911 D72 1.20753 0.00000 0.00000 -0.00256 -0.00256 1.20496 D73 2.68325 0.00002 0.00000 -0.00160 -0.00160 2.68164 D74 -0.45421 -0.00002 0.00000 -0.00326 -0.00326 -0.45747 D75 0.01114 -0.00001 0.00000 -0.00158 -0.00158 0.00956 D76 -3.12631 -0.00005 0.00000 -0.00324 -0.00324 -3.12955 D77 1.93926 -0.00006 0.00000 -0.00053 -0.00053 1.93873 D78 -1.20623 -0.00003 0.00000 0.00077 0.00077 -1.20547 D79 -0.01148 0.00003 0.00000 0.00164 0.00164 -0.00984 D80 3.12622 0.00006 0.00000 0.00293 0.00293 3.12915 D81 -2.68264 0.00000 0.00000 0.00083 0.00083 -2.68181 D82 0.45506 0.00002 0.00000 0.00213 0.00213 0.45719 D83 -0.01832 0.00003 0.00000 0.00261 0.00261 -0.01572 D84 3.12000 0.00006 0.00000 0.00391 0.00391 3.12391 D85 0.01845 -0.00004 0.00000 -0.00263 -0.00263 0.01582 D86 -3.12007 -0.00006 0.00000 -0.00365 -0.00365 -3.12372 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.018374 0.001800 NO RMS Displacement 0.003879 0.001200 NO Predicted change in Energy=-6.499004D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334508 0.698890 -0.650871 2 1 0 2.941472 1.255321 -1.379471 3 6 0 2.334764 -0.697713 -0.650976 4 1 0 2.941921 -1.253828 -1.379652 5 6 0 1.400807 1.355795 0.149467 6 1 0 1.241231 2.441557 0.046268 7 6 0 1.400958 -1.355037 0.148926 8 1 0 1.242250 -2.440945 0.045742 9 6 0 0.999761 0.761159 1.455314 10 1 0 -0.010134 1.146269 1.764006 11 1 0 1.729106 1.130360 2.229882 12 6 0 0.999481 -0.761020 1.454921 13 1 0 1.728300 -1.130901 2.229643 14 1 0 -0.010761 -1.145910 1.762763 15 6 0 -0.266872 0.705117 -1.078196 16 1 0 0.087156 1.347457 -1.887978 17 6 0 -0.266286 -0.705039 -1.078686 18 1 0 0.088333 -1.346519 -1.888897 19 6 0 -1.395524 1.139100 -0.210570 20 6 0 -1.394807 -1.140387 -0.211485 21 8 0 -2.044777 -0.001069 0.304556 22 8 0 -1.854547 2.217774 0.129175 23 8 0 -1.853262 -2.219637 0.127203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099490 0.000000 3 C 1.396604 2.170977 0.000000 4 H 2.170986 2.509149 1.099487 0.000000 5 C 1.394225 2.172877 2.393717 3.394609 0.000000 6 H 2.172130 2.516090 3.396614 4.310623 1.102268 7 C 2.393702 3.394576 1.394243 2.172870 2.710832 8 H 3.396596 4.310565 2.172064 2.515925 3.801464 9 C 2.494282 3.471375 2.889118 3.983616 1.489855 10 H 3.395457 4.313388 3.838094 4.935351 2.154389 11 H 2.975133 3.809576 3.465259 4.492662 2.118190 12 C 2.889290 3.983809 2.494352 3.471418 2.519162 13 H 3.465975 4.493500 2.975469 3.809856 3.258534 14 H 3.837865 4.935101 3.395366 4.313323 3.294507 15 C 2.636252 3.269092 2.986463 3.771564 2.170643 16 H 2.646066 2.900722 3.280951 3.895480 2.424238 17 C 2.986332 3.771365 2.635992 3.268692 2.921403 18 H 3.280505 3.894802 2.645723 2.900153 3.630429 19 C 3.781639 4.493258 4.181255 5.089822 2.827728 20 C 4.181363 5.089885 3.781378 4.492739 3.765192 21 O 4.536620 5.410835 4.536379 5.410464 3.706370 22 O 4.523678 5.118996 5.163239 6.110212 3.367602 23 O 5.163392 6.110227 4.523426 5.118319 4.834581 6 7 8 9 10 6 H 0.000000 7 C 3.801339 0.000000 8 H 4.882502 1.102284 0.000000 9 C 2.206232 2.519106 3.507016 0.000000 10 H 2.488837 3.294875 4.170012 1.124050 0.000000 11 H 2.593343 3.258106 4.214464 1.126148 1.800624 12 C 3.507028 1.489854 2.206098 1.522178 2.180047 13 H 4.215071 2.118200 2.592659 2.170310 2.902495 14 H 4.169384 2.154334 2.489038 2.180044 2.292180 15 C 2.560082 2.920911 3.665841 2.833050 2.887671 16 H 2.504047 3.630224 4.407437 3.514854 3.658816 17 C 3.665951 2.170077 2.559958 3.189634 3.402037 18 H 4.407217 2.424001 2.504420 4.056693 4.423505 19 C 2.952090 3.764342 4.454242 2.942006 2.412117 20 C 4.454825 2.827062 2.951557 3.482536 3.323956 21 O 4.102558 3.705475 4.101771 3.342820 2.754297 22 O 3.104962 4.833600 5.594709 3.468061 2.687500 23 O 5.595460 3.367188 3.104482 4.334600 4.171998 11 12 13 14 15 11 H 0.000000 12 C 2.170307 0.000000 13 H 2.261262 1.126137 0.000000 14 H 2.902885 1.124054 1.800705 0.000000 15 C 3.886919 3.189026 4.277087 3.400432 0.000000 16 H 4.438457 4.056227 5.078426 4.422033 1.092558 17 C 4.277488 2.832748 3.886486 2.886779 1.410156 18 H 5.078524 3.514843 4.438283 3.658509 2.234417 19 C 3.964744 3.481431 4.567912 3.321578 1.488278 20 C 4.568961 2.941674 3.963962 2.411072 2.330088 21 O 4.385112 3.341911 4.383902 2.752135 2.360433 22 O 4.293950 4.333161 5.335015 4.169236 2.503315 23 O 5.336394 3.468218 4.293388 2.687518 3.538899 16 17 18 19 20 16 H 0.000000 17 C 2.234416 0.000000 18 H 2.693976 1.092563 0.000000 19 C 2.248433 2.330162 3.346180 0.000000 20 C 3.346074 1.488330 2.248535 2.279488 0.000000 21 O 3.342284 2.360500 3.342399 1.409563 1.409541 22 O 2.931991 3.538974 4.533386 1.220519 3.406561 23 O 4.533248 2.503331 2.932028 3.406572 1.220520 21 22 23 21 O 0.000000 22 O 2.233878 0.000000 23 O 2.233870 4.437412 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 -2.307923 -0.697290 -0.661454 2 1 0 -2.918705 -1.252968 -1.387433 3 6 0 -2.307320 0.699313 -0.660833 4 1 0 -2.917611 1.256180 -1.386309 5 6 0 -1.370811 -1.355185 0.134070 6 1 0 -1.212399 -2.440991 0.029546 7 6 0 -1.369297 1.355647 0.134938 8 1 0 -1.210415 2.441510 0.031560 9 6 0 -0.963162 -0.761477 1.438294 10 1 0 0.047960 -1.147368 1.741955 11 1 0 -1.689023 -1.130635 2.216148 12 6 0 -0.961947 0.760701 1.438690 13 1 0 -1.686827 1.130625 2.217079 14 1 0 0.049992 1.144811 1.741899 15 6 0 0.291381 -0.704889 -1.101213 16 1 0 -0.066910 -1.346588 -1.909626 17 6 0 0.291660 0.705268 -1.100967 18 1 0 -0.066433 1.347388 -1.909141 19 6 0 1.423899 -1.140017 -0.239217 20 6 0 1.424582 1.139471 -0.238945 21 8 0 2.076309 -0.000515 0.273391 22 8 0 1.883877 -2.219149 0.097770 23 8 0 1.885314 2.218262 0.098108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203124 0.8815115 0.6757645 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6186516988 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA2\exo_DA_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000395 -0.000985 0.000430 Ang= -0.13 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) = -0.504185173728E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117611 0.000116859 -0.000074597 2 1 -0.000022971 0.000010376 -0.000026888 3 6 0.000091265 -0.000095507 -0.000095804 4 1 -0.000015544 -0.000009910 -0.000024004 5 6 -0.000163079 0.000068492 0.000100832 6 1 0.000013149 -0.000010472 0.000023968 7 6 -0.000111379 -0.000123025 0.000129694 8 1 -0.000006584 0.000012758 0.000006967 9 6 0.000023551 -0.000030601 -0.000042682 10 1 0.000051265 -0.000016666 0.000069027 11 1 -0.000010892 0.000002959 0.000000925 12 6 0.000025401 0.000058989 -0.000058550 13 1 -0.000015835 -0.000002763 0.000006102 14 1 0.000062858 0.000015050 0.000090391 15 6 -0.000007839 -0.000058599 0.000054022 16 1 0.000015639 0.000004714 0.000019932 17 6 -0.000043312 0.000081534 0.000081716 18 1 0.000002358 -0.000005677 0.000015654 19 6 0.000057597 0.000025752 -0.000133581 20 6 0.000048123 -0.000046967 -0.000153340 21 8 -0.000034565 0.000001229 0.000018295 22 8 -0.000040080 0.000056930 -0.000005317 23 8 -0.000036737 -0.000055453 -0.000002761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163079 RMS 0.000061791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123428 RMS 0.000043337 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06304 0.00008 0.00393 0.00705 0.00859 Eigenvalues --- 0.01154 0.01282 0.01349 0.01971 0.02224 Eigenvalues --- 0.02605 0.02621 0.02950 0.03229 0.03625 Eigenvalues --- 0.03688 0.03807 0.04108 0.04199 0.04361 Eigenvalues --- 0.04454 0.04755 0.04981 0.05330 0.06671 Eigenvalues --- 0.06924 0.07302 0.07837 0.08191 0.08638 Eigenvalues --- 0.09300 0.09385 0.09712 0.11294 0.12204 Eigenvalues --- 0.13428 0.15025 0.16843 0.18217 0.28537 Eigenvalues --- 0.31094 0.32284 0.32354 0.33508 0.35828 Eigenvalues --- 0.38559 0.39568 0.40081 0.40801 0.41010 Eigenvalues --- 0.41707 0.42249 0.42983 0.43710 0.44362 Eigenvalues --- 0.46467 0.48523 0.49438 0.55362 0.61373 Eigenvalues --- 0.73594 1.19488 1.20798 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D6 1 -0.57541 -0.55380 -0.13484 0.13238 0.12789 D15 R2 D9 D12 D19 1 -0.12644 -0.12428 0.12223 -0.12092 -0.11549 RFO step: Lambda0=1.102862107D-10 Lambda=-3.67484313D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00956842 RMS(Int)= 0.00005153 Iteration 2 RMS(Cart)= 0.00006296 RMS(Int)= 0.00001087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00001 0.00000 -0.00009 -0.00009 2.07764 R2 2.63920 0.00009 0.00000 -0.00015 -0.00015 2.63905 R3 2.63470 0.00010 0.00000 0.00094 0.00095 2.63565 R4 2.07773 0.00001 0.00000 0.00005 0.00005 2.07777 R5 2.63474 0.00011 0.00000 0.00014 0.00015 2.63488 R6 2.08298 -0.00001 0.00000 -0.00020 -0.00020 2.08278 R7 2.81542 0.00002 0.00000 -0.00015 -0.00015 2.81527 R8 4.10192 0.00005 0.00000 -0.00216 -0.00216 4.09976 R9 2.08302 -0.00001 0.00000 -0.00013 -0.00013 2.08288 R10 2.81542 0.00005 0.00000 -0.00061 -0.00061 2.81480 R11 4.10085 0.00007 0.00000 0.00575 0.00575 4.10660 R12 2.12415 -0.00003 0.00000 -0.00051 -0.00051 2.12364 R13 2.12811 -0.00001 0.00000 0.00027 0.00027 2.12838 R14 2.87650 0.00001 0.00000 -0.00014 -0.00015 2.87635 R15 2.12809 -0.00001 0.00000 -0.00008 -0.00008 2.12801 R16 2.12415 -0.00004 0.00000 -0.00008 -0.00008 2.12407 R17 2.06464 -0.00001 0.00000 0.00028 0.00028 2.06491 R18 2.66481 0.00006 0.00000 -0.00049 -0.00049 2.66432 R19 2.81244 -0.00006 0.00000 -0.00015 -0.00014 2.81229 R20 2.06464 -0.00001 0.00000 -0.00022 -0.00022 2.06442 R21 2.81254 -0.00006 0.00000 -0.00065 -0.00065 2.81189 R22 2.66369 0.00003 0.00000 0.00022 0.00022 2.66391 R23 2.30645 0.00006 0.00000 0.00005 0.00005 2.30650 R24 2.66365 0.00003 0.00000 0.00053 0.00053 2.66417 R25 2.30645 0.00006 0.00000 0.00009 0.00009 2.30653 A1 2.10126 0.00002 0.00000 0.00100 0.00101 2.10226 A2 2.10790 0.00000 0.00000 0.00005 0.00005 2.10795 A3 2.06159 -0.00002 0.00000 -0.00050 -0.00052 2.06107 A4 2.10127 0.00002 0.00000 0.00043 0.00044 2.10171 A5 2.06155 -0.00002 0.00000 0.00049 0.00048 2.06203 A6 2.10787 0.00000 0.00000 -0.00079 -0.00078 2.10708 A7 2.10286 -0.00002 0.00000 0.00036 0.00036 2.10322 A8 2.08904 0.00000 0.00000 -0.00273 -0.00274 2.08630 A9 1.61943 -0.00009 0.00000 -0.00033 -0.00032 1.61911 A10 2.02221 0.00001 0.00000 0.00138 0.00139 2.02360 A11 1.70227 0.00000 0.00000 -0.00195 -0.00195 1.70032 A12 1.74088 0.00012 0.00000 0.00479 0.00478 1.74566 A13 2.10270 -0.00002 0.00000 -0.00033 -0.00034 2.10237 A14 2.08912 -0.00001 0.00000 0.00229 0.00227 2.09139 A15 1.61962 -0.00010 0.00000 -0.00344 -0.00344 1.61618 A16 2.02199 0.00002 0.00000 0.00013 0.00014 2.02213 A17 1.70268 0.00000 0.00000 -0.00111 -0.00110 1.70158 A18 1.74105 0.00012 0.00000 -0.00070 -0.00071 1.74034 A19 1.92390 0.00005 0.00000 0.00199 0.00200 1.92590 A20 1.87304 -0.00002 0.00000 -0.00206 -0.00204 1.87100 A21 1.98116 0.00001 0.00000 0.00051 0.00044 1.98161 A22 1.85528 -0.00002 0.00000 -0.00006 -0.00007 1.85521 A23 1.92039 -0.00005 0.00000 -0.00013 -0.00012 1.92027 A24 1.90513 0.00002 0.00000 -0.00035 -0.00033 1.90480 A25 1.98110 0.00001 0.00000 -0.00020 -0.00027 1.98083 A26 1.87307 -0.00002 0.00000 0.00078 0.00080 1.87387 A27 1.92382 0.00006 0.00000 0.00009 0.00011 1.92393 A28 1.90515 0.00002 0.00000 0.00022 0.00024 1.90538 A29 1.92038 -0.00005 0.00000 -0.00020 -0.00019 1.92019 A30 1.85541 -0.00003 0.00000 -0.00069 -0.00070 1.85471 A31 1.56480 -0.00005 0.00000 -0.00154 -0.00153 1.56327 A32 1.87511 0.00001 0.00000 0.00200 0.00197 1.87708 A33 1.73707 0.00008 0.00000 0.00458 0.00459 1.74166 A34 2.19880 0.00004 0.00000 -0.00046 -0.00046 2.19834 A35 2.10178 -0.00005 0.00000 -0.00226 -0.00227 2.09952 A36 1.86724 -0.00001 0.00000 0.00033 0.00032 1.86756 A37 1.87512 -0.00001 0.00000 -0.00206 -0.00208 1.87304 A38 1.56507 -0.00004 0.00000 0.00006 0.00007 1.56514 A39 1.73688 0.00008 0.00000 -0.00039 -0.00038 1.73650 A40 2.19879 0.00003 0.00000 0.00080 0.00081 2.19960 A41 1.86710 0.00001 0.00000 0.00020 0.00020 1.86731 A42 2.10187 -0.00006 0.00000 0.00018 0.00018 2.10205 A43 1.90338 0.00001 0.00000 -0.00034 -0.00034 1.90303 A44 2.35350 0.00000 0.00000 0.00021 0.00021 2.35371 A45 2.02631 0.00000 0.00000 0.00014 0.00014 2.02644 A46 1.90343 0.00000 0.00000 -0.00014 -0.00014 1.90328 A47 2.35343 0.00000 0.00000 0.00026 0.00026 2.35370 A48 2.02632 0.00000 0.00000 -0.00012 -0.00012 2.02620 A49 1.88349 -0.00001 0.00000 0.00006 0.00005 1.88354 D1 0.00000 0.00000 0.00000 0.00112 0.00112 0.00111 D2 -2.97371 0.00001 0.00000 0.00029 0.00029 -2.97342 D3 2.97409 -0.00001 0.00000 0.00478 0.00478 2.97888 D4 0.00039 0.00000 0.00000 0.00396 0.00396 0.00435 D5 0.02478 -0.00001 0.00000 0.00342 0.00342 0.02820 D6 -2.71011 0.00002 0.00000 0.00588 0.00587 -2.70424 D7 1.77754 -0.00007 0.00000 0.00099 0.00100 1.77854 D8 -2.94865 0.00000 0.00000 -0.00035 -0.00036 -2.94901 D9 0.59964 0.00003 0.00000 0.00211 0.00209 0.60173 D10 -1.19589 -0.00006 0.00000 -0.00278 -0.00278 -1.19867 D11 2.94917 -0.00001 0.00000 -0.00391 -0.00391 2.94526 D12 -0.60000 -0.00002 0.00000 0.00197 0.00199 -0.59802 D13 1.19584 0.00006 0.00000 -0.00048 -0.00049 1.19535 D14 -0.02388 0.00000 0.00000 -0.00487 -0.00486 -0.02874 D15 2.71014 -0.00002 0.00000 0.00102 0.00103 2.71117 D16 -1.77720 0.00006 0.00000 -0.00143 -0.00144 -1.77864 D17 -2.73751 -0.00002 0.00000 -0.01711 -0.01710 -2.75461 D18 1.53234 -0.00001 0.00000 -0.01693 -0.01693 1.51541 D19 -0.57422 -0.00003 0.00000 -0.01538 -0.01538 -0.58960 D20 0.79262 0.00001 0.00000 -0.01459 -0.01458 0.77804 D21 -1.22071 0.00002 0.00000 -0.01440 -0.01441 -1.23512 D22 2.95592 0.00000 0.00000 -0.01286 -0.01286 2.94305 D23 -1.01137 -0.00006 0.00000 -0.01533 -0.01533 -1.02670 D24 -3.02470 -0.00005 0.00000 -0.01515 -0.01516 -3.03986 D25 1.15192 -0.00007 0.00000 -0.01360 -0.01361 1.13831 D26 -1.19651 0.00004 0.00000 -0.00701 -0.00702 -1.20352 D27 1.03535 0.00007 0.00000 -0.00764 -0.00765 1.02770 D28 2.97782 0.00009 0.00000 -0.00484 -0.00484 2.97298 D29 0.91970 0.00000 0.00000 -0.00697 -0.00697 0.91273 D30 -3.13163 0.00002 0.00000 -0.00761 -0.00761 -3.13923 D31 -1.18915 0.00005 0.00000 -0.00480 -0.00480 -1.19395 D32 2.97887 0.00004 0.00000 -0.00490 -0.00489 2.97399 D33 -1.07246 0.00007 0.00000 -0.00553 -0.00552 -1.07798 D34 0.87002 0.00009 0.00000 -0.00272 -0.00271 0.86731 D35 0.57364 0.00003 0.00000 -0.01517 -0.01517 0.55847 D36 -1.53292 0.00000 0.00000 -0.01585 -0.01585 -1.54877 D37 2.73681 0.00002 0.00000 -0.01552 -0.01553 2.72128 D38 -2.95733 0.00001 0.00000 -0.00968 -0.00967 -2.96700 D39 1.21930 -0.00002 0.00000 -0.01036 -0.01036 1.20894 D40 -0.79416 0.00000 0.00000 -0.01003 -0.01003 -0.80419 D41 -1.15284 0.00007 0.00000 -0.01128 -0.01127 -1.16411 D42 3.02379 0.00005 0.00000 -0.01197 -0.01196 3.01183 D43 1.01033 0.00006 0.00000 -0.01164 -0.01164 0.99870 D44 -1.03608 -0.00005 0.00000 -0.00915 -0.00915 -1.04523 D45 1.19588 -0.00003 0.00000 -0.00875 -0.00875 1.18713 D46 -2.97833 -0.00010 0.00000 -0.00859 -0.00859 -2.98692 D47 3.13096 -0.00001 0.00000 -0.00802 -0.00803 3.12294 D48 -0.92026 0.00000 0.00000 -0.00762 -0.00762 -0.92789 D49 1.18871 -0.00006 0.00000 -0.00746 -0.00746 1.18125 D50 1.07187 -0.00007 0.00000 -0.00770 -0.00771 1.06416 D51 -2.97935 -0.00005 0.00000 -0.00730 -0.00731 -2.98666 D52 -0.87038 -0.00011 0.00000 -0.00714 -0.00715 -0.87753 D53 0.00049 0.00000 0.00000 0.02056 0.02056 0.02105 D54 2.08887 0.00000 0.00000 0.02158 0.02157 2.11044 D55 -2.16455 -0.00005 0.00000 0.02076 0.02077 -2.14378 D56 2.16569 0.00004 0.00000 0.02344 0.02344 2.18912 D57 -2.02912 0.00004 0.00000 0.02446 0.02445 -2.00468 D58 0.00065 -0.00001 0.00000 0.02364 0.02364 0.02428 D59 -2.08789 0.00000 0.00000 0.02309 0.02310 -2.06479 D60 0.00049 0.00000 0.00000 0.02411 0.02411 0.02460 D61 2.03026 -0.00004 0.00000 0.02329 0.02330 2.05356 D62 0.00044 0.00000 0.00000 0.01001 0.01001 0.01044 D63 -1.79282 0.00004 0.00000 0.01122 0.01123 -1.78159 D64 1.85197 0.00009 0.00000 0.00881 0.00881 1.86079 D65 1.79332 -0.00004 0.00000 0.00937 0.00936 1.80268 D66 0.00007 0.00000 0.00000 0.01058 0.01058 0.01065 D67 -2.63833 0.00005 0.00000 0.00817 0.00817 -2.63016 D68 -1.85137 -0.00009 0.00000 0.00390 0.00390 -1.84747 D69 2.63856 -0.00005 0.00000 0.00512 0.00512 2.64368 D70 0.00017 0.00000 0.00000 0.00271 0.00271 0.00287 D71 -1.93911 -0.00003 0.00000 -0.00991 -0.00990 -1.94901 D72 1.20496 -0.00001 0.00000 -0.01115 -0.01114 1.19382 D73 2.68164 -0.00001 0.00000 -0.01036 -0.01036 2.67129 D74 -0.45747 0.00001 0.00000 -0.01160 -0.01160 -0.46907 D75 0.00956 0.00000 0.00000 -0.00583 -0.00583 0.00373 D76 -3.12955 0.00003 0.00000 -0.00707 -0.00708 -3.13663 D77 1.93873 0.00002 0.00000 -0.00108 -0.00110 1.93763 D78 -1.20547 0.00001 0.00000 0.00054 0.00052 -1.20495 D79 -0.00984 0.00000 0.00000 0.00126 0.00126 -0.00858 D80 3.12915 -0.00002 0.00000 0.00287 0.00288 3.13203 D81 -2.68181 0.00001 0.00000 -0.00121 -0.00121 -2.68302 D82 0.45719 -0.00001 0.00000 0.00040 0.00041 0.45759 D83 -0.01572 -0.00001 0.00000 0.00661 0.00661 -0.00910 D84 3.12391 -0.00002 0.00000 0.00759 0.00760 3.13151 D85 0.01582 0.00001 0.00000 -0.00491 -0.00492 0.01090 D86 -3.12372 0.00002 0.00000 -0.00619 -0.00620 -3.12991 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.048306 0.001800 NO RMS Displacement 0.009569 0.001200 NO Predicted change in Energy=-1.855152D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332687 0.698063 -0.654332 2 1 0 2.938853 1.252597 -1.384966 3 6 0 2.333791 -0.698450 -0.648322 4 1 0 2.941882 -1.257803 -1.373768 5 6 0 1.401019 1.357518 0.147150 6 1 0 1.239952 2.442639 0.040697 7 6 0 1.400423 -1.353461 0.154121 8 1 0 1.240430 -2.439257 0.052512 9 6 0 1.010047 0.766024 1.457382 10 1 0 0.009114 1.161088 1.781323 11 1 0 1.754668 1.127201 2.221329 12 6 0 0.994230 -0.755994 1.456710 13 1 0 1.711894 -1.133604 2.238028 14 1 0 -0.022501 -1.130365 1.755884 15 6 0 -0.268745 0.705174 -1.074759 16 1 0 0.080847 1.351911 -1.883165 17 6 0 -0.264926 -0.704697 -1.082067 18 1 0 0.096353 -1.342083 -1.892410 19 6 0 -1.399609 1.132805 -0.206990 20 6 0 -1.395839 -1.146990 -0.222117 21 8 0 -2.051839 -0.011471 0.295430 22 8 0 -1.857827 2.208892 0.142019 23 8 0 -1.851828 -2.228944 0.111395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099442 0.000000 3 C 1.396526 2.171481 0.000000 4 H 2.171202 2.510427 1.099511 0.000000 5 C 1.394726 2.173321 2.393709 3.395196 0.000000 6 H 2.172712 2.516938 3.396714 4.311675 1.102162 7 C 2.394047 3.395157 1.394320 2.172485 2.710988 8 H 3.396384 4.310541 2.171869 2.514965 3.801347 9 C 2.492655 3.469292 2.886342 3.980361 1.489776 10 H 3.397911 4.314757 3.842548 4.940320 2.155575 11 H 2.964404 3.797813 3.450114 4.474645 2.116680 12 C 2.891755 3.986367 2.495775 3.472286 2.519396 13 H 3.479387 4.508377 2.984482 3.817508 3.267124 14 H 3.833954 4.930828 3.393946 4.312602 3.286943 15 C 2.635196 3.268729 2.987507 3.775025 2.169498 16 H 2.647325 2.902803 3.287031 3.905844 2.421789 17 C 2.982999 3.766557 2.634673 3.267206 2.922170 18 H 3.270507 3.881967 2.639724 2.893636 3.626265 19 C 3.784065 4.497137 4.181691 5.091653 2.831860 20 C 4.182455 5.089184 3.780605 4.489366 3.772443 21 O 4.541976 5.415589 4.538321 5.410806 3.717303 22 O 4.525172 5.123898 5.162067 6.111693 3.368225 23 O 5.163707 6.108261 4.520949 5.111603 4.842003 6 7 8 9 10 6 H 0.000000 7 C 3.801183 0.000000 8 H 4.881910 1.102213 0.000000 9 C 2.207009 2.518551 3.507215 0.000000 10 H 2.487391 3.302497 4.179403 1.123779 0.000000 11 H 2.598166 3.248465 4.205691 1.126289 1.800476 12 C 3.506669 1.489529 2.205847 1.522100 2.179686 13 H 4.223802 2.118495 2.589110 2.170388 2.893726 14 H 4.159568 2.154097 2.491921 2.179805 2.291812 15 C 2.557184 2.921343 3.665487 2.837383 2.905557 16 H 2.496889 3.634674 4.411851 3.516522 3.670154 17 C 3.664830 2.173118 2.561653 3.199590 3.428594 18 H 4.401004 2.426729 2.509068 4.062026 4.446323 19 C 2.957076 3.761928 4.449356 2.951458 2.436943 20 C 4.461155 2.829005 2.948778 3.502659 3.363761 21 O 4.113810 3.706618 4.097827 3.365973 2.798267 22 O 3.108238 4.827701 5.586814 3.469401 2.696419 23 O 5.602480 3.368298 3.099961 4.355667 4.212373 11 12 13 14 15 11 H 0.000000 12 C 2.170100 0.000000 13 H 2.261271 1.126095 0.000000 14 H 2.910597 1.124011 1.800167 0.000000 15 C 3.890566 3.184094 4.275347 3.382658 0.000000 16 H 4.438360 4.053677 5.081568 4.406252 1.092705 17 C 4.283345 2.834342 3.887777 2.879918 1.409895 18 H 5.076438 3.516573 4.440040 3.656364 2.234527 19 C 3.980733 3.473604 4.560283 3.297156 1.488202 20 C 4.589997 2.946823 3.963647 2.408074 2.329775 21 O 4.415333 3.343864 4.381616 2.739172 2.360174 22 O 4.306241 4.318934 5.320568 4.138069 2.503377 23 O 5.359324 3.475557 4.292139 2.694004 3.538666 16 17 18 19 20 16 H 0.000000 17 C 2.234045 0.000000 18 H 2.694055 1.092446 0.000000 19 C 2.247069 2.330167 3.347179 0.000000 20 C 3.344277 1.487986 2.248239 2.279848 0.000000 21 O 3.339676 2.360321 3.342439 1.409679 1.409821 22 O 2.931594 3.539028 4.535101 1.220547 3.407047 23 O 4.531669 2.503185 2.932092 3.406937 1.220566 21 22 23 21 O 0.000000 22 O 2.234096 0.000000 23 O 2.234068 4.437946 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 -2.310632 -0.676387 -0.674209 2 1 0 -2.923102 -1.220210 -1.407632 3 6 0 -2.300389 0.719998 -0.657199 4 1 0 -2.905732 1.289965 -1.376657 5 6 0 -1.382346 -1.349669 0.119665 6 1 0 -1.230357 -2.435184 0.004258 7 6 0 -1.359735 1.361077 0.147983 8 1 0 -1.191191 2.446310 0.054518 9 6 0 -0.983316 -0.771722 1.433509 10 1 0 0.015185 -1.177421 1.751763 11 1 0 -1.728933 -1.132881 2.196493 12 6 0 -0.955151 0.750076 1.444782 13 1 0 -1.667773 1.127301 2.230886 14 1 0 0.065329 1.113830 1.744289 15 6 0 0.289598 -0.701236 -1.101342 16 1 0 -0.067249 -1.338719 -1.913918 17 6 0 0.297201 0.708634 -1.097538 18 1 0 -0.060917 1.355302 -1.901908 19 6 0 1.419120 -1.144844 -0.239869 20 6 0 1.433811 1.134955 -0.237032 21 8 0 2.081866 -0.009888 0.269874 22 8 0 1.869461 -2.227327 0.099481 23 8 0 1.899396 2.210516 0.103820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198165 0.8802241 0.6750902 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4909425207 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA2\exo_DA_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002771 0.000788 0.003030 Ang= -0.48 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) = -0.504030847985E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058306 0.000422695 0.000359736 2 1 -0.000110009 -0.000050043 -0.000119170 3 6 0.000035128 -0.000311700 0.000142103 4 1 -0.000057321 0.000038299 -0.000084997 5 6 0.000086905 -0.000253300 -0.000230931 6 1 0.000048435 0.000012442 0.000101384 7 6 -0.000084310 -0.000065678 -0.000302298 8 1 0.000035299 -0.000055927 0.000051316 9 6 -0.000047379 0.000081816 0.000076872 10 1 -0.000182704 0.000033259 -0.000276498 11 1 -0.000051684 0.000011078 0.000062940 12 6 0.000076666 0.000127175 -0.000086463 13 1 0.000039768 0.000024115 -0.000006586 14 1 0.000010495 -0.000053753 0.000097416 15 6 0.000020878 0.000233744 -0.000291890 16 1 0.000157188 -0.000019879 0.000042595 17 6 -0.000065159 -0.000002221 0.000149767 18 1 0.000013586 -0.000012579 -0.000018188 19 6 -0.000010058 -0.000135344 0.000288424 20 6 -0.000091367 0.000005041 0.000109291 21 8 0.000195642 -0.000006502 0.000117753 22 8 -0.000032861 -0.000077470 -0.000091022 23 8 -0.000045443 0.000054731 -0.000091553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422695 RMS 0.000136876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307035 RMS 0.000070150 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06307 0.00172 0.00418 0.00822 0.00875 Eigenvalues --- 0.01153 0.01285 0.01389 0.01990 0.02223 Eigenvalues --- 0.02601 0.02619 0.02947 0.03231 0.03620 Eigenvalues --- 0.03688 0.03803 0.04111 0.04202 0.04362 Eigenvalues --- 0.04454 0.04755 0.04983 0.05337 0.06685 Eigenvalues --- 0.06932 0.07302 0.07839 0.08197 0.08646 Eigenvalues --- 0.09328 0.09407 0.09724 0.11462 0.12204 Eigenvalues --- 0.13436 0.15037 0.16842 0.18223 0.28544 Eigenvalues --- 0.31095 0.32284 0.32355 0.33514 0.35852 Eigenvalues --- 0.38566 0.39573 0.40085 0.40807 0.41020 Eigenvalues --- 0.41708 0.42250 0.42986 0.43717 0.44367 Eigenvalues --- 0.46478 0.48532 0.49443 0.55373 0.61424 Eigenvalues --- 0.73608 1.19490 1.20811 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D6 1 -0.57390 -0.55586 -0.13514 0.13167 0.12706 D15 R2 D9 D12 D81 1 -0.12663 -0.12448 0.12156 -0.12150 0.11549 RFO step: Lambda0=2.459428113D-09 Lambda=-3.29012920D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00973498 RMS(Int)= 0.00005275 Iteration 2 RMS(Cart)= 0.00006457 RMS(Int)= 0.00001144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07764 -0.00001 0.00000 0.00008 0.00008 2.07773 R2 2.63905 0.00031 0.00000 0.00031 0.00032 2.63937 R3 2.63565 -0.00019 0.00000 -0.00063 -0.00063 2.63502 R4 2.07777 0.00000 0.00000 -0.00004 -0.00004 2.07773 R5 2.63488 -0.00005 0.00000 0.00011 0.00012 2.63500 R6 2.08278 0.00000 0.00000 0.00017 0.00017 2.08296 R7 2.81527 -0.00014 0.00000 -0.00002 -0.00002 2.81525 R8 4.09976 -0.00018 0.00000 0.00164 0.00164 4.10140 R9 2.08288 0.00005 0.00000 0.00007 0.00007 2.08295 R10 2.81480 0.00007 0.00000 0.00042 0.00042 2.81523 R11 4.10660 -0.00008 0.00000 -0.00489 -0.00489 4.10171 R12 2.12364 0.00009 0.00000 0.00043 0.00043 2.12407 R13 2.12838 0.00001 0.00000 -0.00023 -0.00023 2.12815 R14 2.87635 0.00002 0.00000 -0.00004 -0.00004 2.87631 R15 2.12801 0.00001 0.00000 0.00013 0.00013 2.12814 R16 2.12407 0.00003 0.00000 0.00000 0.00000 2.12407 R17 2.06491 0.00001 0.00000 -0.00023 -0.00023 2.06469 R18 2.66432 0.00000 0.00000 0.00035 0.00035 2.66466 R19 2.81229 0.00009 0.00000 0.00002 0.00002 2.81232 R20 2.06442 0.00003 0.00000 0.00025 0.00025 2.06467 R21 2.81189 0.00005 0.00000 0.00044 0.00044 2.81232 R22 2.66391 -0.00006 0.00000 -0.00008 -0.00008 2.66383 R23 2.30650 -0.00008 0.00000 -0.00003 -0.00003 2.30647 R24 2.66417 -0.00009 0.00000 -0.00033 -0.00033 2.66384 R25 2.30653 -0.00006 0.00000 -0.00006 -0.00006 2.30647 A1 2.10226 -0.00005 0.00000 -0.00092 -0.00091 2.10135 A2 2.10795 0.00003 0.00000 -0.00021 -0.00021 2.10775 A3 2.06107 0.00000 0.00000 0.00046 0.00044 2.06152 A4 2.10171 -0.00002 0.00000 -0.00037 -0.00036 2.10135 A5 2.06203 -0.00003 0.00000 -0.00048 -0.00050 2.06153 A6 2.10708 0.00005 0.00000 0.00064 0.00064 2.10773 A7 2.10322 0.00001 0.00000 -0.00045 -0.00044 2.10278 A8 2.08630 0.00007 0.00000 0.00275 0.00273 2.08903 A9 1.61911 0.00011 0.00000 -0.00063 -0.00062 1.61849 A10 2.02360 -0.00007 0.00000 -0.00151 -0.00149 2.02211 A11 1.70032 0.00003 0.00000 0.00232 0.00232 1.70264 A12 1.74566 -0.00017 0.00000 -0.00367 -0.00368 1.74198 A13 2.10237 0.00003 0.00000 0.00041 0.00041 2.10278 A14 2.09139 -0.00004 0.00000 -0.00231 -0.00233 2.08906 A15 1.61618 0.00011 0.00000 0.00233 0.00234 1.61852 A16 2.02213 0.00002 0.00000 -0.00002 -0.00001 2.02212 A17 1.70158 0.00005 0.00000 0.00104 0.00105 1.70263 A18 1.74034 -0.00019 0.00000 0.00153 0.00151 1.74185 A19 1.92590 -0.00013 0.00000 -0.00172 -0.00170 1.92421 A20 1.87100 0.00002 0.00000 0.00195 0.00197 1.87297 A21 1.98161 0.00001 0.00000 -0.00029 -0.00035 1.98126 A22 1.85521 0.00006 0.00000 -0.00019 -0.00020 1.85501 A23 1.92027 0.00008 0.00000 -0.00001 0.00000 1.92027 A24 1.90480 -0.00004 0.00000 0.00034 0.00037 1.90517 A25 1.98083 0.00004 0.00000 0.00046 0.00039 1.98122 A26 1.87387 0.00006 0.00000 -0.00092 -0.00091 1.87297 A27 1.92393 -0.00006 0.00000 0.00024 0.00026 1.92419 A28 1.90538 -0.00005 0.00000 -0.00025 -0.00022 1.90516 A29 1.92019 0.00002 0.00000 0.00009 0.00011 1.92030 A30 1.85471 -0.00001 0.00000 0.00035 0.00034 1.85505 A31 1.56327 -0.00002 0.00000 0.00094 0.00096 1.56423 A32 1.87708 0.00008 0.00000 -0.00188 -0.00191 1.87517 A33 1.74166 -0.00011 0.00000 -0.00343 -0.00342 1.73824 A34 2.19834 -0.00001 0.00000 0.00044 0.00045 2.19878 A35 2.09952 0.00013 0.00000 0.00196 0.00196 2.10148 A36 1.86756 -0.00009 0.00000 -0.00026 -0.00027 1.86729 A37 1.87304 -0.00002 0.00000 0.00212 0.00209 1.87513 A38 1.56514 0.00005 0.00000 -0.00102 -0.00101 1.56413 A39 1.73650 -0.00005 0.00000 0.00180 0.00181 1.73831 A40 2.19960 -0.00005 0.00000 -0.00078 -0.00077 2.19883 A41 1.86731 0.00004 0.00000 -0.00004 -0.00004 1.86726 A42 2.10205 0.00002 0.00000 -0.00054 -0.00055 2.10150 A43 1.90303 0.00004 0.00000 0.00025 0.00024 1.90327 A44 2.35371 -0.00001 0.00000 -0.00014 -0.00014 2.35357 A45 2.02644 -0.00003 0.00000 -0.00011 -0.00010 2.02634 A46 1.90328 -0.00001 0.00000 0.00000 0.00000 1.90328 A47 2.35370 0.00002 0.00000 -0.00012 -0.00012 2.35358 A48 2.02620 0.00000 0.00000 0.00012 0.00012 2.02632 A49 1.88354 0.00002 0.00000 -0.00001 -0.00002 1.88352 D1 0.00111 0.00003 0.00000 -0.00116 -0.00116 -0.00005 D2 -2.97342 0.00006 0.00000 0.00023 0.00023 -2.97319 D3 2.97888 -0.00005 0.00000 -0.00574 -0.00573 2.97314 D4 0.00435 -0.00002 0.00000 -0.00434 -0.00434 0.00000 D5 0.02820 -0.00009 0.00000 -0.00477 -0.00477 0.02343 D6 -2.70424 -0.00011 0.00000 -0.00665 -0.00666 -2.71090 D7 1.77854 0.00001 0.00000 -0.00251 -0.00250 1.77604 D8 -2.94901 0.00000 0.00000 -0.00011 -0.00011 -2.94912 D9 0.60173 -0.00002 0.00000 -0.00199 -0.00200 0.59973 D10 -1.19867 0.00010 0.00000 0.00215 0.00216 -1.19651 D11 2.94526 0.00006 0.00000 0.00373 0.00373 2.94899 D12 -0.59802 0.00008 0.00000 -0.00174 -0.00172 -0.59974 D13 1.19535 -0.00008 0.00000 0.00103 0.00102 1.19637 D14 -0.02874 0.00009 0.00000 0.00522 0.00523 -0.02351 D15 2.71117 0.00012 0.00000 -0.00024 -0.00023 2.71094 D16 -1.77864 -0.00004 0.00000 0.00253 0.00252 -1.77613 D17 -2.75461 0.00005 0.00000 0.01725 0.01726 -2.73735 D18 1.51541 0.00004 0.00000 0.01729 0.01729 1.53270 D19 -0.58960 0.00007 0.00000 0.01569 0.01569 -0.57391 D20 0.77804 0.00001 0.00000 0.01527 0.01527 0.79332 D21 -1.23512 0.00000 0.00000 0.01531 0.01530 -1.21982 D22 2.94305 0.00003 0.00000 0.01371 0.01370 2.95676 D23 -1.02670 0.00009 0.00000 0.01504 0.01504 -1.01167 D24 -3.03986 0.00008 0.00000 0.01508 0.01506 -3.02480 D25 1.13831 0.00011 0.00000 0.01348 0.01346 1.15178 D26 -1.20352 0.00002 0.00000 0.00822 0.00822 -1.19531 D27 1.02770 0.00002 0.00000 0.00863 0.00862 1.03632 D28 2.97298 -0.00010 0.00000 0.00636 0.00635 2.97934 D29 0.91273 0.00005 0.00000 0.00797 0.00797 0.92070 D30 -3.13923 0.00005 0.00000 0.00837 0.00837 -3.13086 D31 -1.19395 -0.00007 0.00000 0.00610 0.00611 -1.18784 D32 2.97399 -0.00005 0.00000 0.00613 0.00614 2.98013 D33 -1.07798 -0.00005 0.00000 0.00654 0.00655 -1.07143 D34 0.86731 -0.00017 0.00000 0.00427 0.00428 0.87159 D35 0.55847 0.00000 0.00000 0.01541 0.01541 0.57388 D36 -1.54877 -0.00001 0.00000 0.01607 0.01607 -1.53270 D37 2.72128 0.00000 0.00000 0.01605 0.01604 2.73732 D38 -2.96700 0.00002 0.00000 0.01031 0.01032 -2.95668 D39 1.20894 0.00002 0.00000 0.01098 0.01099 1.21993 D40 -0.80419 0.00003 0.00000 0.01095 0.01095 -0.79324 D41 -1.16411 -0.00001 0.00000 0.01233 0.01234 -1.15177 D42 3.01183 -0.00002 0.00000 0.01299 0.01300 3.02483 D43 0.99870 0.00000 0.00000 0.01297 0.01297 1.01166 D44 -1.04523 0.00009 0.00000 0.00923 0.00923 -1.03599 D45 1.18713 0.00004 0.00000 0.00850 0.00850 1.19564 D46 -2.98692 0.00007 0.00000 0.00792 0.00792 -2.97900 D47 3.12294 0.00003 0.00000 0.00825 0.00825 3.13118 D48 -0.92789 -0.00002 0.00000 0.00752 0.00752 -0.92037 D49 1.18125 0.00001 0.00000 0.00693 0.00693 1.18818 D50 1.06416 0.00004 0.00000 0.00763 0.00761 1.07177 D51 -2.98666 -0.00001 0.00000 0.00689 0.00688 -2.97978 D52 -0.87753 0.00002 0.00000 0.00631 0.00630 -0.87123 D53 0.02105 -0.00007 0.00000 -0.02103 -0.02103 0.00002 D54 2.11044 -0.00001 0.00000 -0.02208 -0.02208 2.08836 D55 -2.14378 -0.00004 0.00000 -0.02175 -0.02174 -2.16553 D56 2.18912 -0.00017 0.00000 -0.02351 -0.02352 2.16560 D57 -2.00468 -0.00010 0.00000 -0.02456 -0.02457 -2.02925 D58 0.02428 -0.00013 0.00000 -0.02423 -0.02423 0.00005 D59 -2.06479 -0.00008 0.00000 -0.02355 -0.02355 -2.08834 D60 0.02460 -0.00001 0.00000 -0.02460 -0.02460 -0.00001 D61 2.05356 -0.00004 0.00000 -0.02427 -0.02426 2.02929 D62 0.01044 -0.00005 0.00000 -0.01063 -0.01063 -0.00018 D63 -1.78159 -0.00007 0.00000 -0.01062 -0.01062 -1.79221 D64 1.86079 -0.00009 0.00000 -0.00775 -0.00775 1.85303 D65 1.80268 -0.00001 0.00000 -0.01069 -0.01069 1.79199 D66 0.01065 -0.00003 0.00000 -0.01069 -0.01069 -0.00004 D67 -2.63016 -0.00006 0.00000 -0.00782 -0.00782 -2.63798 D68 -1.84747 0.00008 0.00000 -0.00587 -0.00588 -1.85335 D69 2.64368 0.00006 0.00000 -0.00587 -0.00587 2.63781 D70 0.00287 0.00004 0.00000 -0.00300 -0.00300 -0.00013 D71 -1.94901 -0.00001 0.00000 0.00974 0.00976 -1.93925 D72 1.19382 0.00001 0.00000 0.01145 0.01147 1.20528 D73 2.67129 0.00005 0.00000 0.01025 0.01026 2.68154 D74 -0.46907 0.00007 0.00000 0.01196 0.01196 -0.45711 D75 0.00373 0.00000 0.00000 0.00624 0.00624 0.00997 D76 -3.13663 0.00002 0.00000 0.00795 0.00794 -3.12869 D77 1.93763 -0.00009 0.00000 0.00183 0.00181 1.93944 D78 -1.20495 -0.00006 0.00000 -0.00013 -0.00015 -1.20510 D79 -0.00858 -0.00007 0.00000 -0.00117 -0.00117 -0.00975 D80 3.13203 -0.00003 0.00000 -0.00314 -0.00313 3.12889 D81 -2.68302 -0.00006 0.00000 0.00160 0.00160 -2.68142 D82 0.45759 -0.00003 0.00000 -0.00037 -0.00037 0.45722 D83 -0.00910 -0.00005 0.00000 -0.00697 -0.00696 -0.01607 D84 3.13151 -0.00006 0.00000 -0.00832 -0.00831 3.12320 D85 0.01090 0.00007 0.00000 0.00509 0.00508 0.01599 D86 -3.12991 0.00004 0.00000 0.00664 0.00663 -3.12328 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.045670 0.001800 NO RMS Displacement 0.009734 0.001200 NO Predicted change in Energy=-1.663823D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333761 0.699005 -0.650991 2 1 0 2.939361 1.255705 -1.380515 3 6 0 2.334191 -0.697687 -0.651297 4 1 0 2.940101 -1.253693 -1.381095 5 6 0 1.400486 1.355664 0.150336 6 1 0 1.241006 2.441481 0.047719 7 6 0 1.401334 -1.355288 0.149728 8 1 0 1.242452 -2.441136 0.046539 9 6 0 1.000745 0.760789 1.456373 10 1 0 -0.008993 1.145282 1.766195 11 1 0 1.730501 1.130416 2.230376 12 6 0 1.001202 -0.761290 1.456030 13 1 0 1.731187 -1.130816 2.229865 14 1 0 -0.008313 -1.146557 1.765623 15 6 0 -0.266446 0.705104 -1.077913 16 1 0 0.088761 1.347202 -1.887406 17 6 0 -0.266199 -0.704974 -1.078127 18 1 0 0.089189 -1.346738 -1.887797 19 6 0 -1.396566 1.139579 -0.212558 20 6 0 -1.396068 -1.140077 -0.212752 21 8 0 -2.046722 -0.000431 0.301981 22 8 0 -1.856449 2.218422 0.125533 23 8 0 -1.855444 -2.219168 0.125233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099487 0.000000 3 C 1.396693 2.171113 0.000000 4 H 2.171113 2.509399 1.099488 0.000000 5 C 1.394391 2.172931 2.393882 3.394766 0.000000 6 H 2.172218 2.516014 3.396771 4.310771 1.102253 7 C 2.393886 3.394768 1.394382 2.172911 2.710953 8 H 3.396762 4.310756 2.172207 2.515984 3.801506 9 C 2.494339 3.471470 2.889204 3.983774 1.489766 10 H 3.395651 4.313556 3.838139 4.935349 2.154505 11 H 2.975283 3.809930 3.465608 4.493309 2.118068 12 C 2.889241 3.983806 2.494340 3.471465 2.519079 13 H 3.465642 4.493330 2.975283 3.809935 3.258281 14 H 3.838155 4.935365 3.395632 4.313521 3.294690 15 C 2.635029 3.266791 2.985488 3.769714 2.170366 16 H 2.643654 2.896761 3.278948 3.892447 2.423445 17 C 2.985531 3.769790 2.635198 3.266992 2.921163 18 H 3.279156 3.892753 2.643906 2.897085 3.629940 19 C 3.781755 4.491978 4.181698 5.089196 2.828761 20 C 4.181615 5.089144 3.781913 4.492248 3.765803 21 O 4.537179 5.410147 4.537324 5.410343 3.707457 22 O 4.524321 5.118085 5.164168 6.110025 3.369362 23 O 5.164078 6.110006 4.524483 5.118439 4.835405 6 7 8 9 10 6 H 0.000000 7 C 3.801521 0.000000 8 H 4.882618 1.102251 0.000000 9 C 2.206072 2.519042 3.506904 0.000000 10 H 2.489134 3.294668 4.169619 1.124009 0.000000 11 H 2.592776 3.258247 4.214656 1.126166 1.800424 12 C 3.506934 1.489753 2.206071 1.522079 2.179843 13 H 4.214659 2.118056 2.592820 2.170255 2.902385 14 H 4.169653 2.154482 2.489096 2.179863 2.291839 15 C 2.560168 2.921268 3.666060 2.833986 2.889461 16 H 2.503961 3.629906 4.407114 3.515174 3.660482 17 C 3.665975 2.170530 2.560304 3.190188 3.402906 18 H 4.407211 2.423490 2.503873 4.056609 4.423964 19 C 2.952876 3.766147 4.455679 2.945490 2.416786 20 C 4.455285 2.828986 2.953264 3.484821 3.326120 21 O 4.103259 3.707817 4.103773 3.346510 2.758426 22 O 3.106451 4.835818 5.596509 3.472663 2.693788 23 O 5.596040 3.369495 3.106835 4.337037 4.173927 11 12 13 14 15 11 H 0.000000 12 C 2.170263 0.000000 13 H 2.261232 1.126166 0.000000 14 H 2.902426 1.124011 1.800453 0.000000 15 C 3.887604 3.190315 4.278147 3.403084 0.000000 16 H 4.438292 4.056705 5.078392 4.424125 1.092584 17 C 4.278044 2.833977 3.887635 2.889363 1.410079 18 H 5.078341 3.515067 4.438234 3.660199 2.234378 19 C 3.968194 3.485224 4.571977 3.326690 1.488214 20 C 4.571591 2.945372 3.968146 2.416583 2.330074 21 O 4.389184 3.346726 4.389431 2.758797 2.360354 22 O 4.298876 4.337635 5.340107 4.174756 2.503303 23 O 5.339508 3.472299 4.298594 2.693189 3.538905 16 17 18 19 20 16 H 0.000000 17 C 2.234359 0.000000 18 H 2.693941 1.092578 0.000000 19 C 2.248204 2.330090 3.345993 0.000000 20 C 3.346004 1.488218 2.248215 2.279657 0.000000 21 O 3.342128 2.360369 3.342123 1.409637 1.409644 22 O 2.931687 3.538918 4.533141 1.220532 3.406744 23 O 4.533172 2.503310 2.931726 3.406737 1.220532 21 22 23 21 O 0.000000 22 O 2.233975 0.000000 23 O 2.233970 4.437590 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 -2.306442 -0.698824 -0.663564 2 1 0 -2.914660 -1.255449 -1.390964 3 6 0 -2.306756 0.697868 -0.663822 4 1 0 -2.915190 1.253949 -1.391459 5 6 0 -1.370401 -1.355589 0.134442 6 1 0 -1.211375 -2.441415 0.031227 7 6 0 -1.371022 1.355364 0.133927 8 1 0 -1.212414 2.441202 0.030214 9 6 0 -0.966002 -0.760791 1.439080 10 1 0 0.044791 -1.145379 1.745323 11 1 0 -1.693053 -1.130382 2.215642 12 6 0 -0.966332 0.761288 1.438789 13 1 0 -1.693551 1.130850 2.215208 14 1 0 0.044302 1.146460 1.744831 15 6 0 0.292241 -0.705128 -1.099661 16 1 0 -0.065875 -1.347169 -1.907916 17 6 0 0.292112 0.704951 -1.099827 18 1 0 -0.066077 1.346772 -1.908216 19 6 0 1.425372 -1.139727 -0.238314 20 6 0 1.425065 1.139930 -0.238430 21 8 0 2.077435 0.000211 0.273965 22 8 0 1.886355 -2.218619 0.098116 23 8 0 1.885722 2.218971 0.097967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200718 0.8807706 0.6753670 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5528328761 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA2\exo_DA_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002962 -0.000375 -0.003253 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198298490E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000278 0.000073241 0.000007635 2 1 0.000000390 -0.000001571 -0.000004674 3 6 -0.000004945 -0.000075210 -0.000001601 4 1 0.000001956 0.000002602 -0.000004065 5 6 0.000003669 0.000006715 0.000000432 6 1 -0.000003298 -0.000003582 0.000001114 7 6 -0.000002919 -0.000009175 -0.000006980 8 1 -0.000002718 0.000003259 0.000001885 9 6 -0.000004840 0.000003107 -0.000001826 10 1 -0.000007866 0.000004955 -0.000008832 11 1 0.000001595 -0.000002656 0.000001224 12 6 -0.000000455 0.000002751 -0.000004856 13 1 -0.000001044 0.000001224 0.000003128 14 1 -0.000004222 -0.000003362 -0.000003316 15 6 -0.000010700 0.000034156 0.000000575 16 1 0.000001239 -0.000001648 0.000000658 17 6 -0.000009537 -0.000033475 0.000019669 18 1 0.000004136 0.000001447 0.000001469 19 6 0.000015311 -0.000018816 0.000003674 20 6 0.000014887 0.000019388 -0.000007778 21 8 0.000008591 -0.000001375 0.000000775 22 8 0.000000918 -0.000002441 0.000000917 23 8 -0.000000427 0.000000468 0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075210 RMS 0.000015204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070272 RMS 0.000007884 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06310 0.00178 0.00415 0.00813 0.00859 Eigenvalues --- 0.01153 0.01282 0.01359 0.01949 0.02220 Eigenvalues --- 0.02571 0.02617 0.02907 0.03231 0.03631 Eigenvalues --- 0.03684 0.03805 0.04111 0.04199 0.04390 Eigenvalues --- 0.04458 0.04754 0.04984 0.05338 0.06652 Eigenvalues --- 0.06923 0.07302 0.07847 0.08197 0.08652 Eigenvalues --- 0.09354 0.09432 0.09743 0.11931 0.12205 Eigenvalues --- 0.13437 0.15038 0.16852 0.18222 0.28567 Eigenvalues --- 0.31099 0.32284 0.32357 0.33514 0.35859 Eigenvalues --- 0.38567 0.39568 0.40085 0.40815 0.41031 Eigenvalues --- 0.41708 0.42250 0.42984 0.43706 0.44367 Eigenvalues --- 0.46503 0.48532 0.49439 0.55347 0.61426 Eigenvalues --- 0.73609 1.19489 1.20813 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D6 1 -0.57577 -0.55403 -0.13448 0.13124 0.12733 D15 R2 D9 D12 D19 1 -0.12572 -0.12412 0.12232 -0.12125 -0.11573 RFO step: Lambda0=5.278916193D-12 Lambda=-4.79938744D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017979 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R2 2.63937 0.00007 0.00000 0.00017 0.00017 2.63954 R3 2.63502 0.00000 0.00000 -0.00003 -0.00003 2.63499 R4 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R5 2.63500 0.00000 0.00000 -0.00002 -0.00002 2.63498 R6 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R7 2.81525 0.00000 0.00000 0.00000 0.00000 2.81525 R8 4.10140 -0.00001 0.00000 -0.00005 -0.00005 4.10135 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 2.81523 0.00000 0.00000 0.00002 0.00002 2.81524 R11 4.10171 -0.00002 0.00000 -0.00025 -0.00025 4.10146 R12 2.12407 0.00001 0.00000 0.00002 0.00002 2.12409 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87631 0.00001 0.00000 0.00000 0.00000 2.87631 R15 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R16 2.12407 0.00000 0.00000 0.00002 0.00002 2.12409 R17 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06468 R18 2.66466 0.00002 0.00000 0.00005 0.00005 2.66471 R19 2.81232 -0.00002 0.00000 -0.00002 -0.00002 2.81229 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.81232 -0.00002 0.00000 -0.00003 -0.00003 2.81229 R22 2.66383 -0.00001 0.00000 -0.00001 -0.00001 2.66381 R23 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R24 2.66384 -0.00001 0.00000 -0.00002 -0.00002 2.66382 R25 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 A1 2.10135 0.00000 0.00000 -0.00007 -0.00007 2.10128 A2 2.10775 0.00001 0.00000 0.00006 0.00006 2.10781 A3 2.06152 -0.00001 0.00000 0.00000 0.00000 2.06151 A4 2.10135 0.00000 0.00000 -0.00007 -0.00007 2.10128 A5 2.06153 -0.00001 0.00000 -0.00002 -0.00002 2.06152 A6 2.10773 0.00001 0.00000 0.00008 0.00008 2.10781 A7 2.10278 0.00000 0.00000 0.00004 0.00004 2.10282 A8 2.08903 0.00000 0.00000 0.00002 0.00002 2.08906 A9 1.61849 0.00001 0.00000 0.00005 0.00005 1.61854 A10 2.02211 0.00000 0.00000 -0.00004 -0.00004 2.02207 A11 1.70264 0.00000 0.00000 0.00001 0.00001 1.70266 A12 1.74198 -0.00002 0.00000 -0.00012 -0.00012 1.74186 A13 2.10278 0.00000 0.00000 0.00004 0.00004 2.10282 A14 2.08906 0.00000 0.00000 0.00001 0.00001 2.08908 A15 1.61852 0.00001 0.00000 0.00000 0.00000 1.61852 A16 2.02212 0.00000 0.00000 -0.00005 -0.00005 2.02208 A17 1.70263 0.00000 0.00000 0.00004 0.00004 1.70268 A18 1.74185 -0.00002 0.00000 -0.00005 -0.00005 1.74181 A19 1.92421 -0.00001 0.00000 -0.00006 -0.00006 1.92414 A20 1.87297 0.00000 0.00000 0.00003 0.00003 1.87300 A21 1.98126 0.00001 0.00000 0.00000 0.00000 1.98126 A22 1.85501 0.00000 0.00000 0.00004 0.00004 1.85505 A23 1.92027 0.00000 0.00000 0.00004 0.00004 1.92031 A24 1.90517 0.00000 0.00000 -0.00003 -0.00003 1.90514 A25 1.98122 0.00001 0.00000 0.00004 0.00004 1.98126 A26 1.87297 0.00000 0.00000 0.00005 0.00005 1.87301 A27 1.92419 -0.00001 0.00000 -0.00004 -0.00004 1.92415 A28 1.90516 0.00000 0.00000 -0.00003 -0.00003 1.90513 A29 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A30 1.85505 0.00000 0.00000 -0.00003 -0.00003 1.85502 A31 1.56423 0.00000 0.00000 0.00003 0.00003 1.56426 A32 1.87517 0.00000 0.00000 0.00000 0.00000 1.87517 A33 1.73824 -0.00001 0.00000 -0.00010 -0.00010 1.73814 A34 2.19878 0.00000 0.00000 -0.00001 -0.00001 2.19878 A35 2.10148 0.00001 0.00000 0.00007 0.00007 2.10155 A36 1.86729 -0.00001 0.00000 -0.00003 -0.00003 1.86726 A37 1.87513 0.00000 0.00000 0.00004 0.00004 1.87517 A38 1.56413 0.00000 0.00000 0.00005 0.00005 1.56418 A39 1.73831 -0.00001 0.00000 -0.00013 -0.00013 1.73818 A40 2.19883 0.00000 0.00000 -0.00004 -0.00004 2.19879 A41 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A42 2.10150 0.00000 0.00000 0.00006 0.00006 2.10156 A43 1.90327 0.00000 0.00000 0.00002 0.00002 1.90330 A44 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A45 2.02634 0.00000 0.00000 -0.00002 -0.00002 2.02632 A46 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A47 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A48 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A49 1.88352 0.00000 0.00000 -0.00001 -0.00001 1.88351 D1 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00002 D2 -2.97319 0.00000 0.00000 0.00010 0.00010 -2.97309 D3 2.97314 0.00000 0.00000 -0.00005 -0.00005 2.97310 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D5 0.02343 0.00000 0.00000 -0.00009 -0.00009 0.02334 D6 -2.71090 -0.00001 0.00000 -0.00015 -0.00015 -2.71106 D7 1.77604 0.00001 0.00000 -0.00004 -0.00004 1.77600 D8 -2.94912 0.00000 0.00000 0.00003 0.00003 -2.94909 D9 0.59973 -0.00001 0.00000 -0.00003 -0.00003 0.59970 D10 -1.19651 0.00001 0.00000 0.00008 0.00008 -1.19642 D11 2.94899 0.00000 0.00000 0.00007 0.00007 2.94906 D12 -0.59974 0.00001 0.00000 0.00007 0.00007 -0.59967 D13 1.19637 -0.00001 0.00000 0.00002 0.00002 1.19639 D14 -0.02351 0.00000 0.00000 0.00013 0.00013 -0.02338 D15 2.71094 0.00001 0.00000 0.00013 0.00013 2.71107 D16 -1.77613 -0.00001 0.00000 0.00007 0.00007 -1.77605 D17 -2.73735 0.00000 0.00000 0.00001 0.00001 -2.73734 D18 1.53270 0.00000 0.00000 -0.00002 -0.00002 1.53268 D19 -0.57391 0.00000 0.00000 0.00001 0.00001 -0.57390 D20 0.79332 0.00000 0.00000 -0.00007 -0.00007 0.79325 D21 -1.21982 0.00000 0.00000 -0.00009 -0.00009 -1.21991 D22 2.95676 0.00000 0.00000 -0.00007 -0.00007 2.95669 D23 -1.01167 0.00000 0.00000 0.00000 0.00000 -1.01167 D24 -3.02480 0.00000 0.00000 -0.00003 -0.00003 -3.02483 D25 1.15178 0.00000 0.00000 -0.00001 -0.00001 1.15177 D26 -1.19531 0.00000 0.00000 -0.00016 -0.00016 -1.19547 D27 1.03632 0.00000 0.00000 -0.00016 -0.00016 1.03616 D28 2.97934 -0.00001 0.00000 -0.00023 -0.00023 2.97911 D29 0.92070 0.00000 0.00000 -0.00011 -0.00011 0.92059 D30 -3.13086 0.00000 0.00000 -0.00011 -0.00011 -3.13097 D31 -1.18784 0.00000 0.00000 -0.00018 -0.00018 -1.18802 D32 2.98013 0.00000 0.00000 -0.00017 -0.00017 2.97995 D33 -1.07143 0.00000 0.00000 -0.00017 -0.00017 -1.07160 D34 0.87159 -0.00001 0.00000 -0.00024 -0.00024 0.87134 D35 0.57388 0.00000 0.00000 -0.00007 -0.00007 0.57381 D36 -1.53270 0.00000 0.00000 -0.00010 -0.00010 -1.53279 D37 2.73732 0.00000 0.00000 -0.00006 -0.00006 2.73726 D38 -2.95668 0.00000 0.00000 -0.00006 -0.00006 -2.95673 D39 1.21993 0.00000 0.00000 -0.00008 -0.00008 1.21985 D40 -0.79324 0.00000 0.00000 -0.00005 -0.00005 -0.79328 D41 -1.15177 0.00000 0.00000 -0.00005 -0.00005 -1.15182 D42 3.02483 0.00000 0.00000 -0.00007 -0.00007 3.02477 D43 1.01166 0.00000 0.00000 -0.00003 -0.00003 1.01163 D44 -1.03599 0.00000 0.00000 -0.00016 -0.00016 -1.03615 D45 1.19564 0.00000 0.00000 -0.00017 -0.00017 1.19547 D46 -2.97900 0.00000 0.00000 -0.00011 -0.00011 -2.97911 D47 3.13118 0.00000 0.00000 -0.00020 -0.00020 3.13099 D48 -0.92037 0.00000 0.00000 -0.00021 -0.00021 -0.92058 D49 1.18818 0.00000 0.00000 -0.00015 -0.00015 1.18803 D50 1.07177 0.00000 0.00000 -0.00015 -0.00015 1.07162 D51 -2.97978 0.00000 0.00000 -0.00016 -0.00016 -2.97994 D52 -0.87123 0.00000 0.00000 -0.00010 -0.00010 -0.87134 D53 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 D54 2.08836 0.00000 0.00000 0.00010 0.00010 2.08846 D55 -2.16553 0.00000 0.00000 0.00005 0.00005 -2.16547 D56 2.16560 -0.00001 0.00000 -0.00002 -0.00002 2.16558 D57 -2.02925 0.00000 0.00000 0.00004 0.00004 -2.02920 D58 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D59 -2.08834 0.00000 0.00000 0.00002 0.00002 -2.08832 D60 -0.00001 0.00000 0.00000 0.00009 0.00009 0.00008 D61 2.02929 0.00000 0.00000 0.00004 0.00004 2.02933 D62 -0.00018 0.00000 0.00000 0.00017 0.00017 -0.00001 D63 -1.79221 -0.00001 0.00000 0.00010 0.00010 -1.79211 D64 1.85303 -0.00001 0.00000 0.00004 0.00004 1.85307 D65 1.79199 0.00001 0.00000 0.00020 0.00020 1.79219 D66 -0.00004 0.00000 0.00000 0.00013 0.00013 0.00009 D67 -2.63798 0.00000 0.00000 0.00007 0.00007 -2.63791 D68 -1.85335 0.00001 0.00000 0.00030 0.00030 -1.85305 D69 2.63781 0.00001 0.00000 0.00022 0.00022 2.63803 D70 -0.00013 0.00000 0.00000 0.00016 0.00016 0.00003 D71 -1.93925 0.00000 0.00000 -0.00001 -0.00001 -1.93926 D72 1.20528 0.00000 0.00000 -0.00003 -0.00003 1.20525 D73 2.68154 0.00000 0.00000 0.00001 0.00001 2.68155 D74 -0.45711 0.00000 0.00000 -0.00002 -0.00002 -0.45712 D75 0.00997 0.00000 0.00000 -0.00006 -0.00006 0.00991 D76 -3.12869 0.00000 0.00000 -0.00008 -0.00008 -3.12876 D77 1.93944 0.00000 0.00000 -0.00023 -0.00023 1.93921 D78 -1.20510 0.00000 0.00000 -0.00020 -0.00020 -1.20530 D79 -0.00975 0.00000 0.00000 -0.00021 -0.00021 -0.00997 D80 3.12889 0.00000 0.00000 -0.00019 -0.00019 3.12870 D81 -2.68142 -0.00001 0.00000 -0.00024 -0.00024 -2.68166 D82 0.45722 0.00000 0.00000 -0.00021 -0.00021 0.45701 D83 -0.01607 0.00000 0.00000 -0.00008 -0.00008 -0.01615 D84 3.12320 0.00000 0.00000 -0.00006 -0.00006 3.12314 D85 0.01599 0.00000 0.00000 0.00018 0.00018 0.01617 D86 -3.12328 0.00000 0.00000 0.00016 0.00016 -3.12312 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000955 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-2.399432D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3967 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.3944 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3944 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1023 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4898 -DE/DX = 0.0 ! ! R8 R(5,15) 2.1704 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1023 -DE/DX = 0.0 ! ! R10 R(7,12) 1.4898 -DE/DX = 0.0 ! ! R11 R(7,17) 2.1705 -DE/DX = 0.0 ! ! R12 R(9,10) 1.124 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1262 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1262 -DE/DX = 0.0 ! ! R16 R(12,14) 1.124 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0926 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4101 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4882 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0926 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4882 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R23 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4096 -DE/DX = 0.0 ! ! R25 R(20,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3986 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.765 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.1162 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3984 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.1171 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.7638 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.4805 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.6929 -DE/DX = 0.0 ! ! A9 A(1,5,15) 92.7326 -DE/DX = 0.0 ! ! A10 A(6,5,9) 115.8583 -DE/DX = 0.0 ! ! A11 A(6,5,15) 97.5544 -DE/DX = 0.0 ! ! A12 A(9,5,15) 99.8081 -DE/DX = 0.0 ! ! A13 A(3,7,8) 120.4804 -DE/DX = 0.0 ! ! A14 A(3,7,12) 119.6944 -DE/DX = 0.0 ! ! A15 A(3,7,17) 92.7343 -DE/DX = 0.0 ! ! A16 A(8,7,12) 115.8592 -DE/DX = 0.0 ! ! A17 A(8,7,17) 97.5536 -DE/DX = 0.0 ! ! A18 A(12,7,17) 99.8009 -DE/DX = 0.0 ! ! A19 A(5,9,10) 110.2489 -DE/DX = 0.0 ! ! A20 A(5,9,11) 107.3132 -DE/DX = 0.0 ! ! A21 A(5,9,12) 113.5176 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2843 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0235 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1582 -DE/DX = 0.0 ! ! A25 A(7,12,9) 113.5157 -DE/DX = 0.0 ! ! A26 A(7,12,13) 107.3131 -DE/DX = 0.0 ! ! A27 A(7,12,14) 110.2479 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1576 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.025 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.2866 -DE/DX = 0.0 ! ! A31 A(5,15,16) 89.6238 -DE/DX = 0.0 ! ! A32 A(5,15,17) 107.4395 -DE/DX = 0.0 ! ! A33 A(5,15,19) 99.5938 -DE/DX = 0.0 ! ! A34 A(16,15,17) 125.9811 -DE/DX = 0.0 ! ! A35 A(16,15,19) 120.4057 -DE/DX = 0.0 ! ! A36 A(17,15,19) 106.9876 -DE/DX = 0.0 ! ! A37 A(7,17,15) 107.4371 -DE/DX = 0.0 ! ! A38 A(7,17,18) 89.618 -DE/DX = 0.0 ! ! A39 A(7,17,20) 99.5979 -DE/DX = 0.0 ! ! A40 A(15,17,18) 125.9837 -DE/DX = 0.0 ! ! A41 A(15,17,20) 106.9863 -DE/DX = 0.0 ! ! A42 A(18,17,20) 120.4069 -DE/DX = 0.0 ! ! A43 A(15,19,21) 109.0496 -DE/DX = 0.0 ! ! A44 A(15,19,22) 134.8496 -DE/DX = 0.0 ! ! A45 A(21,19,22) 116.1006 -DE/DX = 0.0 ! ! A46 A(17,20,21) 109.05 -DE/DX = 0.0 ! ! A47 A(17,20,23) 134.85 -DE/DX = 0.0 ! ! A48 A(21,20,23) 116.0998 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.9178 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0027 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -170.3512 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 170.3486 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 1.3425 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -155.3233 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) 101.7598 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -168.9719 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) 34.3622 -DE/DX = 0.0 ! ! D10 D(3,1,5,15) -68.5547 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 168.9646 -DE/DX = 0.0 ! ! D12 D(1,3,7,12) -34.3626 -DE/DX = 0.0 ! ! D13 D(1,3,7,17) 68.5472 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -1.3471 -DE/DX = 0.0 ! ! D15 D(4,3,7,12) 155.3257 -DE/DX = 0.0 ! ! D16 D(4,3,7,17) -101.7645 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) -156.8388 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) 87.8173 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) -32.8828 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) 45.4536 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) -69.8903 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 169.4097 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -57.9642 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -173.308 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 65.9919 -DE/DX = 0.0 ! ! D26 D(1,5,15,16) -68.4861 -DE/DX = 0.0 ! ! D27 D(1,5,15,17) 59.3769 -DE/DX = 0.0 ! ! D28 D(1,5,15,19) 170.7034 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) 52.7522 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) -179.3848 -DE/DX = 0.0 ! ! D31 D(6,5,15,19) -68.0583 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 170.7487 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -61.3883 -DE/DX = 0.0 ! ! D34 D(9,5,15,19) 49.9382 -DE/DX = 0.0 ! ! D35 D(3,7,12,9) 32.881 -DE/DX = 0.0 ! ! D36 D(3,7,12,13) -87.8171 -DE/DX = 0.0 ! ! D37 D(3,7,12,14) 156.8368 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -169.405 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) 69.8969 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) -45.4492 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -65.9917 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 173.3102 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 57.9641 -DE/DX = 0.0 ! ! D44 D(3,7,17,15) -59.3579 -DE/DX = 0.0 ! ! D45 D(3,7,17,18) 68.505 -DE/DX = 0.0 ! ! D46 D(3,7,17,20) -170.6841 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) 179.4037 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) -52.7334 -DE/DX = 0.0 ! ! D49 D(8,7,17,20) 68.0775 -DE/DX = 0.0 ! ! D50 D(12,7,17,15) 61.4081 -DE/DX = 0.0 ! ! D51 D(12,7,17,18) -170.7289 -DE/DX = 0.0 ! ! D52 D(12,7,17,20) -49.918 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) 0.0014 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) 119.6543 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) -124.0755 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) 124.0799 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -116.2672 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.003 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) -119.6532 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.0003 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 116.2699 -DE/DX = 0.0 ! ! D62 D(5,15,17,7) -0.0105 -DE/DX = 0.0 ! ! D63 D(5,15,17,18) -102.686 -DE/DX = 0.0 ! ! D64 D(5,15,17,20) 106.1711 -DE/DX = 0.0 ! ! D65 D(16,15,17,7) 102.6733 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0022 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) -151.1451 -DE/DX = 0.0 ! ! D68 D(19,15,17,7) -106.1889 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) 151.1357 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0073 -DE/DX = 0.0 ! ! D71 D(5,15,19,21) -111.1108 -DE/DX = 0.0 ! ! D72 D(5,15,19,22) 69.0577 -DE/DX = 0.0 ! ! D73 D(16,15,19,21) 153.6412 -DE/DX = 0.0 ! ! D74 D(16,15,19,22) -26.1904 -DE/DX = 0.0 ! ! D75 D(17,15,19,21) 0.5711 -DE/DX = 0.0 ! ! D76 D(17,15,19,22) -179.2605 -DE/DX = 0.0 ! ! D77 D(7,17,20,21) 111.1218 -DE/DX = 0.0 ! ! D78 D(7,17,20,23) -69.047 -DE/DX = 0.0 ! ! D79 D(15,17,20,21) -0.5588 -DE/DX = 0.0 ! ! D80 D(15,17,20,23) 179.2725 -DE/DX = 0.0 ! ! D81 D(18,17,20,21) -153.6342 -DE/DX = 0.0 ! ! D82 D(18,17,20,23) 26.197 -DE/DX = 0.0 ! ! D83 D(15,19,21,20) -0.9206 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) 178.9465 -DE/DX = 0.0 ! ! D85 D(17,20,21,19) 0.916 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) -178.9507 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333761 0.699005 -0.650991 2 1 0 2.939361 1.255705 -1.380515 3 6 0 2.334191 -0.697687 -0.651297 4 1 0 2.940101 -1.253693 -1.381095 5 6 0 1.400486 1.355664 0.150336 6 1 0 1.241006 2.441481 0.047719 7 6 0 1.401334 -1.355288 0.149728 8 1 0 1.242452 -2.441136 0.046539 9 6 0 1.000745 0.760789 1.456373 10 1 0 -0.008993 1.145282 1.766195 11 1 0 1.730501 1.130416 2.230376 12 6 0 1.001202 -0.761290 1.456030 13 1 0 1.731187 -1.130816 2.229865 14 1 0 -0.008313 -1.146557 1.765623 15 6 0 -0.266446 0.705104 -1.077913 16 1 0 0.088761 1.347202 -1.887406 17 6 0 -0.266199 -0.704974 -1.078127 18 1 0 0.089189 -1.346738 -1.887797 19 6 0 -1.396566 1.139579 -0.212558 20 6 0 -1.396068 -1.140077 -0.212752 21 8 0 -2.046722 -0.000431 0.301981 22 8 0 -1.856449 2.218422 0.125533 23 8 0 -1.855444 -2.219168 0.125233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099487 0.000000 3 C 1.396693 2.171113 0.000000 4 H 2.171113 2.509399 1.099488 0.000000 5 C 1.394391 2.172931 2.393882 3.394766 0.000000 6 H 2.172218 2.516014 3.396771 4.310771 1.102253 7 C 2.393886 3.394768 1.394382 2.172911 2.710953 8 H 3.396762 4.310756 2.172207 2.515984 3.801506 9 C 2.494339 3.471470 2.889204 3.983774 1.489766 10 H 3.395651 4.313556 3.838139 4.935349 2.154505 11 H 2.975283 3.809930 3.465608 4.493309 2.118068 12 C 2.889241 3.983806 2.494340 3.471465 2.519079 13 H 3.465642 4.493330 2.975283 3.809935 3.258281 14 H 3.838155 4.935365 3.395632 4.313521 3.294690 15 C 2.635029 3.266791 2.985488 3.769714 2.170366 16 H 2.643654 2.896761 3.278948 3.892447 2.423445 17 C 2.985531 3.769790 2.635198 3.266992 2.921163 18 H 3.279156 3.892753 2.643906 2.897085 3.629940 19 C 3.781755 4.491978 4.181698 5.089196 2.828761 20 C 4.181615 5.089144 3.781913 4.492248 3.765803 21 O 4.537179 5.410147 4.537324 5.410343 3.707457 22 O 4.524321 5.118085 5.164168 6.110025 3.369362 23 O 5.164078 6.110006 4.524483 5.118439 4.835405 6 7 8 9 10 6 H 0.000000 7 C 3.801521 0.000000 8 H 4.882618 1.102251 0.000000 9 C 2.206072 2.519042 3.506904 0.000000 10 H 2.489134 3.294668 4.169619 1.124009 0.000000 11 H 2.592776 3.258247 4.214656 1.126166 1.800424 12 C 3.506934 1.489753 2.206071 1.522079 2.179843 13 H 4.214659 2.118056 2.592820 2.170255 2.902385 14 H 4.169653 2.154482 2.489096 2.179863 2.291839 15 C 2.560168 2.921268 3.666060 2.833986 2.889461 16 H 2.503961 3.629906 4.407114 3.515174 3.660482 17 C 3.665975 2.170530 2.560304 3.190188 3.402906 18 H 4.407211 2.423490 2.503873 4.056609 4.423964 19 C 2.952876 3.766147 4.455679 2.945490 2.416786 20 C 4.455285 2.828986 2.953264 3.484821 3.326120 21 O 4.103259 3.707817 4.103773 3.346510 2.758426 22 O 3.106451 4.835818 5.596509 3.472663 2.693788 23 O 5.596040 3.369495 3.106835 4.337037 4.173927 11 12 13 14 15 11 H 0.000000 12 C 2.170263 0.000000 13 H 2.261232 1.126166 0.000000 14 H 2.902426 1.124011 1.800453 0.000000 15 C 3.887604 3.190315 4.278147 3.403084 0.000000 16 H 4.438292 4.056705 5.078392 4.424125 1.092584 17 C 4.278044 2.833977 3.887635 2.889363 1.410079 18 H 5.078341 3.515067 4.438234 3.660199 2.234378 19 C 3.968194 3.485224 4.571977 3.326690 1.488214 20 C 4.571591 2.945372 3.968146 2.416583 2.330074 21 O 4.389184 3.346726 4.389431 2.758797 2.360354 22 O 4.298876 4.337635 5.340107 4.174756 2.503303 23 O 5.339508 3.472299 4.298594 2.693189 3.538905 16 17 18 19 20 16 H 0.000000 17 C 2.234359 0.000000 18 H 2.693941 1.092578 0.000000 19 C 2.248204 2.330090 3.345993 0.000000 20 C 3.346004 1.488218 2.248215 2.279657 0.000000 21 O 3.342128 2.360369 3.342123 1.409637 1.409644 22 O 2.931687 3.538918 4.533141 1.220532 3.406744 23 O 4.533172 2.503310 2.931726 3.406737 1.220532 21 22 23 21 O 0.000000 22 O 2.233975 0.000000 23 O 2.233970 4.437590 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 -2.306442 -0.698824 -0.663564 2 1 0 -2.914660 -1.255449 -1.390964 3 6 0 -2.306756 0.697868 -0.663822 4 1 0 -2.915190 1.253949 -1.391459 5 6 0 -1.370401 -1.355589 0.134442 6 1 0 -1.211375 -2.441415 0.031227 7 6 0 -1.371022 1.355364 0.133927 8 1 0 -1.212414 2.441202 0.030214 9 6 0 -0.966002 -0.760791 1.439080 10 1 0 0.044791 -1.145379 1.745323 11 1 0 -1.693053 -1.130382 2.215642 12 6 0 -0.966332 0.761288 1.438789 13 1 0 -1.693551 1.130850 2.215208 14 1 0 0.044302 1.146460 1.744831 15 6 0 0.292241 -0.705128 -1.099661 16 1 0 -0.065875 -1.347169 -1.907916 17 6 0 0.292112 0.704951 -1.099827 18 1 0 -0.066077 1.346772 -1.908216 19 6 0 1.425372 -1.139727 -0.238314 20 6 0 1.425065 1.139930 -0.238430 21 8 0 2.077435 0.000211 0.273965 22 8 0 1.886355 -2.218619 0.098116 23 8 0 1.885722 2.218971 0.097967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200718 0.8807706 0.6753670 ********************************************************************** 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 -- -1.55554 -1.45668 -1.44457 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19014 -1.18107 -0.97164 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58330 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02013 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12755 0.13248 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148947 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859925 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148983 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859927 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080735 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861888 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080708 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861893 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151504 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892514 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897103 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151503 13 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897101 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892507 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205147 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829386 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205211 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829376 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677302 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677300 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264541 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263248 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263252 Mulliken charges: 1 1 C -0.148947 2 H 0.140075 3 C -0.148983 4 H 0.140073 5 C -0.080735 6 H 0.138112 7 C -0.080708 8 H 0.138107 9 C -0.151504 10 H 0.107486 11 H 0.102897 12 C -0.151503 13 H 0.102899 14 H 0.107493 15 C -0.205147 16 H 0.170614 17 C -0.205211 18 H 0.170624 19 C 0.322698 20 C 0.322700 21 O -0.264541 22 O -0.263248 23 O -0.263252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008872 3 C -0.008910 5 C 0.057377 7 C 0.057399 9 C 0.058879 12 C 0.058889 15 C -0.034533 17 C -0.034587 19 C 0.322698 20 C 0.322700 21 O -0.264541 22 O -0.263248 23 O -0.263252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2721 Y= -0.0007 Z= -1.7787 Tot= 5.5641 N-N= 4.705528328761D+02 E-N=-8.432573224692D+02 KE=-4.715033885411D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RAM1|ZDO|C10H10O3|ETZ13|21-Jan-2016 |0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card R equired||0,1|C,2.3337612205,0.6990051954,-0.6509905146|H,2.9393605626, 1.2557054488,-1.3805145238|C,2.334191472,-0.6976874192,-0.6512966041|H ,2.9401007308,-1.2536929409,-1.3810951155|C,1.4004864727,1.3556644099, 0.1503358263|H,1.2410057634,2.4414809332,0.0477191868|C,1.4013342067,- 1.3552879849,0.1497277383|H,1.2424517485,-2.441136343,0.0465391143|C,1 .0007451099,0.7607887164,1.4563725365|H,-0.0089932215,1.1452820131,1.7 661946435|H,1.7305011908,1.1304158591,2.2303760953|C,1.0012020605,-0.7 612899833,1.456029905|H,1.731186961,-1.1308162951,2.2298653412|H,-0.00 83133772,-1.146557055,1.765623253|C,-0.266445865,0.7051042594,-1.07791 31849|H,0.0887612538,1.3472023096,-1.8874059967|C,-0.2661986287,-0.704 9744066,-1.0781271187|H,0.0891887301,-1.346738205,-1.8877967133|C,-1.3 965663282,1.1395794252,-0.2125580577|C,-1.3960676088,-1.1400773133,-0. 2127518631|O,-2.046721641,-0.0004306029,0.3019811612|O,-1.8564494764,2 .2184216416,0.1255329445|O,-1.8554441863,-2.2191682426,0.1252326968||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD=3.466e-009|RMSF=1 .520e-005|Dipole=2.0717387,0.0004822,-0.7071099|PG=C01 [X(C10H10O3)]|| @ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 14:12:49 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA2\exo_DA_try3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.3337612205,0.6990051954,-0.6509905146 H,0,2.9393605626,1.2557054488,-1.3805145238 C,0,2.334191472,-0.6976874192,-0.6512966041 H,0,2.9401007308,-1.2536929409,-1.3810951155 C,0,1.4004864727,1.3556644099,0.1503358263 H,0,1.2410057634,2.4414809332,0.0477191868 C,0,1.4013342067,-1.3552879849,0.1497277383 H,0,1.2424517485,-2.441136343,0.0465391143 C,0,1.0007451099,0.7607887164,1.4563725365 H,0,-0.0089932215,1.1452820131,1.7661946435 H,0,1.7305011908,1.1304158591,2.2303760953 C,0,1.0012020605,-0.7612899833,1.456029905 H,0,1.731186961,-1.1308162951,2.2298653412 H,0,-0.0083133772,-1.146557055,1.765623253 C,0,-0.266445865,0.7051042594,-1.0779131849 H,0,0.0887612538,1.3472023096,-1.8874059967 C,0,-0.2661986287,-0.7049744066,-1.0781271187 H,0,0.0891887301,-1.346738205,-1.8877967133 C,0,-1.3965663282,1.1395794252,-0.2125580577 C,0,-1.3960676088,-1.1400773133,-0.2127518631 O,0,-2.046721641,-0.0004306029,0.3019811612 O,0,-1.8564494764,2.2184216416,0.1255329445 O,0,-1.8554441863,-2.2191682426,0.1252326968 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3967 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3944 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0995 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1023 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4898 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.1704 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1023 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.1705 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.124 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1262 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.124 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0926 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4101 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4882 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4882 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4096 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.2205 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3986 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.765 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.1162 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.3984 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 118.1171 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.7638 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.4805 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 119.6929 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 92.7326 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 115.8583 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 97.5544 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 99.8081 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 120.4804 calculate D2E/DX2 analytically ! ! A14 A(3,7,12) 119.6944 calculate D2E/DX2 analytically ! ! A15 A(3,7,17) 92.7343 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 115.8592 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 97.5536 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 99.8009 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 110.2489 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 107.3132 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 113.5176 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2843 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.0235 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1582 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 113.5157 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 107.3131 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 110.2479 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.1576 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.025 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.2866 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 89.6238 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 107.4395 calculate D2E/DX2 analytically ! ! A33 A(5,15,19) 99.5938 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 125.9811 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 120.4057 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 106.9876 calculate D2E/DX2 analytically ! ! A37 A(7,17,15) 107.4371 calculate D2E/DX2 analytically ! ! A38 A(7,17,18) 89.618 calculate D2E/DX2 analytically ! ! A39 A(7,17,20) 99.5979 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 125.9837 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 106.9863 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 120.4069 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 109.0496 calculate D2E/DX2 analytically ! ! A44 A(15,19,22) 134.8496 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 116.1006 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 109.05 calculate D2E/DX2 analytically ! ! A47 A(17,20,23) 134.85 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 116.0998 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.9178 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0027 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -170.3512 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 170.3486 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 1.3425 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -155.3233 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,15) 101.7598 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -168.9719 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) 34.3622 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,15) -68.5547 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 168.9646 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,12) -34.3626 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,17) 68.5472 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -1.3471 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,12) 155.3257 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,17) -101.7645 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) -156.8388 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) 87.8173 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) -32.8828 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) 45.4536 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) -69.8903 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 169.4097 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -57.9642 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) -173.308 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 65.9919 calculate D2E/DX2 analytically ! ! D26 D(1,5,15,16) -68.4861 calculate D2E/DX2 analytically ! ! D27 D(1,5,15,17) 59.3769 calculate D2E/DX2 analytically ! ! D28 D(1,5,15,19) 170.7034 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) 52.7522 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) -179.3848 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,19) -68.0583 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 170.7487 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -61.3883 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,19) 49.9382 calculate D2E/DX2 analytically ! ! D35 D(3,7,12,9) 32.881 calculate D2E/DX2 analytically ! ! D36 D(3,7,12,13) -87.8171 calculate D2E/DX2 analytically ! ! D37 D(3,7,12,14) 156.8368 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -169.405 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) 69.8969 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) -45.4492 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -65.9917 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) 173.3102 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 57.9641 calculate D2E/DX2 analytically ! ! D44 D(3,7,17,15) -59.3579 calculate D2E/DX2 analytically ! ! D45 D(3,7,17,18) 68.505 calculate D2E/DX2 analytically ! ! D46 D(3,7,17,20) -170.6841 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) 179.4037 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) -52.7334 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,20) 68.0775 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,15) 61.4081 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,18) -170.7289 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,20) -49.918 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) 0.0014 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) 119.6543 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) -124.0755 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) 124.0799 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -116.2672 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.003 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) -119.6532 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -0.0003 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 116.2699 calculate D2E/DX2 analytically ! ! D62 D(5,15,17,7) -0.0105 calculate D2E/DX2 analytically ! ! D63 D(5,15,17,18) -102.686 calculate D2E/DX2 analytically ! ! D64 D(5,15,17,20) 106.1711 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,7) 102.6733 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0022 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) -151.1451 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,7) -106.1889 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) 151.1357 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.0073 calculate D2E/DX2 analytically ! ! D71 D(5,15,19,21) -111.1108 calculate D2E/DX2 analytically ! ! D72 D(5,15,19,22) 69.0577 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,21) 153.6412 calculate D2E/DX2 analytically ! ! D74 D(16,15,19,22) -26.1904 calculate D2E/DX2 analytically ! ! D75 D(17,15,19,21) 0.5711 calculate D2E/DX2 analytically ! ! D76 D(17,15,19,22) -179.2605 calculate D2E/DX2 analytically ! ! D77 D(7,17,20,21) 111.1218 calculate D2E/DX2 analytically ! ! D78 D(7,17,20,23) -69.047 calculate D2E/DX2 analytically ! ! D79 D(15,17,20,21) -0.5588 calculate D2E/DX2 analytically ! ! D80 D(15,17,20,23) 179.2725 calculate D2E/DX2 analytically ! ! D81 D(18,17,20,21) -153.6342 calculate D2E/DX2 analytically ! ! D82 D(18,17,20,23) 26.197 calculate D2E/DX2 analytically ! ! D83 D(15,19,21,20) -0.9206 calculate D2E/DX2 analytically ! ! D84 D(22,19,21,20) 178.9465 calculate D2E/DX2 analytically ! ! D85 D(17,20,21,19) 0.916 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,19) -178.9507 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333761 0.699005 -0.650991 2 1 0 2.939361 1.255705 -1.380515 3 6 0 2.334191 -0.697687 -0.651297 4 1 0 2.940101 -1.253693 -1.381095 5 6 0 1.400486 1.355664 0.150336 6 1 0 1.241006 2.441481 0.047719 7 6 0 1.401334 -1.355288 0.149728 8 1 0 1.242452 -2.441136 0.046539 9 6 0 1.000745 0.760789 1.456373 10 1 0 -0.008993 1.145282 1.766195 11 1 0 1.730501 1.130416 2.230376 12 6 0 1.001202 -0.761290 1.456030 13 1 0 1.731187 -1.130816 2.229865 14 1 0 -0.008313 -1.146557 1.765623 15 6 0 -0.266446 0.705104 -1.077913 16 1 0 0.088761 1.347202 -1.887406 17 6 0 -0.266199 -0.704974 -1.078127 18 1 0 0.089189 -1.346738 -1.887797 19 6 0 -1.396566 1.139579 -0.212558 20 6 0 -1.396068 -1.140077 -0.212752 21 8 0 -2.046722 -0.000431 0.301981 22 8 0 -1.856449 2.218422 0.125533 23 8 0 -1.855444 -2.219168 0.125233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099487 0.000000 3 C 1.396693 2.171113 0.000000 4 H 2.171113 2.509399 1.099488 0.000000 5 C 1.394391 2.172931 2.393882 3.394766 0.000000 6 H 2.172218 2.516014 3.396771 4.310771 1.102253 7 C 2.393886 3.394768 1.394382 2.172911 2.710953 8 H 3.396762 4.310756 2.172207 2.515984 3.801506 9 C 2.494339 3.471470 2.889204 3.983774 1.489766 10 H 3.395651 4.313556 3.838139 4.935349 2.154505 11 H 2.975283 3.809930 3.465608 4.493309 2.118068 12 C 2.889241 3.983806 2.494340 3.471465 2.519079 13 H 3.465642 4.493330 2.975283 3.809935 3.258281 14 H 3.838155 4.935365 3.395632 4.313521 3.294690 15 C 2.635029 3.266791 2.985488 3.769714 2.170366 16 H 2.643654 2.896761 3.278948 3.892447 2.423445 17 C 2.985531 3.769790 2.635198 3.266992 2.921163 18 H 3.279156 3.892753 2.643906 2.897085 3.629940 19 C 3.781755 4.491978 4.181698 5.089196 2.828761 20 C 4.181615 5.089144 3.781913 4.492248 3.765803 21 O 4.537179 5.410147 4.537324 5.410343 3.707457 22 O 4.524321 5.118085 5.164168 6.110025 3.369362 23 O 5.164078 6.110006 4.524483 5.118439 4.835405 6 7 8 9 10 6 H 0.000000 7 C 3.801521 0.000000 8 H 4.882618 1.102251 0.000000 9 C 2.206072 2.519042 3.506904 0.000000 10 H 2.489134 3.294668 4.169619 1.124009 0.000000 11 H 2.592776 3.258247 4.214656 1.126166 1.800424 12 C 3.506934 1.489753 2.206071 1.522079 2.179843 13 H 4.214659 2.118056 2.592820 2.170255 2.902385 14 H 4.169653 2.154482 2.489096 2.179863 2.291839 15 C 2.560168 2.921268 3.666060 2.833986 2.889461 16 H 2.503961 3.629906 4.407114 3.515174 3.660482 17 C 3.665975 2.170530 2.560304 3.190188 3.402906 18 H 4.407211 2.423490 2.503873 4.056609 4.423964 19 C 2.952876 3.766147 4.455679 2.945490 2.416786 20 C 4.455285 2.828986 2.953264 3.484821 3.326120 21 O 4.103259 3.707817 4.103773 3.346510 2.758426 22 O 3.106451 4.835818 5.596509 3.472663 2.693788 23 O 5.596040 3.369495 3.106835 4.337037 4.173927 11 12 13 14 15 11 H 0.000000 12 C 2.170263 0.000000 13 H 2.261232 1.126166 0.000000 14 H 2.902426 1.124011 1.800453 0.000000 15 C 3.887604 3.190315 4.278147 3.403084 0.000000 16 H 4.438292 4.056705 5.078392 4.424125 1.092584 17 C 4.278044 2.833977 3.887635 2.889363 1.410079 18 H 5.078341 3.515067 4.438234 3.660199 2.234378 19 C 3.968194 3.485224 4.571977 3.326690 1.488214 20 C 4.571591 2.945372 3.968146 2.416583 2.330074 21 O 4.389184 3.346726 4.389431 2.758797 2.360354 22 O 4.298876 4.337635 5.340107 4.174756 2.503303 23 O 5.339508 3.472299 4.298594 2.693189 3.538905 16 17 18 19 20 16 H 0.000000 17 C 2.234359 0.000000 18 H 2.693941 1.092578 0.000000 19 C 2.248204 2.330090 3.345993 0.000000 20 C 3.346004 1.488218 2.248215 2.279657 0.000000 21 O 3.342128 2.360369 3.342123 1.409637 1.409644 22 O 2.931687 3.538918 4.533141 1.220532 3.406744 23 O 4.533172 2.503310 2.931726 3.406737 1.220532 21 22 23 21 O 0.000000 22 O 2.233975 0.000000 23 O 2.233970 4.437590 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 -2.306442 -0.698824 -0.663564 2 1 0 -2.914660 -1.255449 -1.390964 3 6 0 -2.306756 0.697868 -0.663822 4 1 0 -2.915190 1.253949 -1.391459 5 6 0 -1.370401 -1.355589 0.134442 6 1 0 -1.211375 -2.441415 0.031227 7 6 0 -1.371022 1.355364 0.133927 8 1 0 -1.212414 2.441202 0.030214 9 6 0 -0.966002 -0.760791 1.439080 10 1 0 0.044791 -1.145379 1.745323 11 1 0 -1.693053 -1.130382 2.215642 12 6 0 -0.966332 0.761288 1.438789 13 1 0 -1.693551 1.130850 2.215208 14 1 0 0.044302 1.146460 1.744831 15 6 0 0.292241 -0.705128 -1.099661 16 1 0 -0.065875 -1.347169 -1.907916 17 6 0 0.292112 0.704951 -1.099827 18 1 0 -0.066077 1.346772 -1.908216 19 6 0 1.425372 -1.139727 -0.238314 20 6 0 1.425065 1.139930 -0.238430 21 8 0 2.077435 0.000211 0.273965 22 8 0 1.886355 -2.218619 0.098116 23 8 0 1.885722 2.218971 0.097967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200718 0.8807706 0.6753670 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5528328761 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA2\exo_DA_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198298494E-01 A.U. after 2 cycles NFock= 1 Conv=0.31D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.75D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55554 -1.45668 -1.44457 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19014 -1.18107 -0.97164 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58330 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02013 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12755 0.13248 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148947 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859925 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148983 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859927 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080735 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861888 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080708 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861893 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151504 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892514 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897103 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151503 13 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897101 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892507 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205147 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829386 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205211 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829376 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677302 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677300 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264541 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263248 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263252 Mulliken charges: 1 1 C -0.148947 2 H 0.140075 3 C -0.148983 4 H 0.140073 5 C -0.080735 6 H 0.138112 7 C -0.080708 8 H 0.138107 9 C -0.151504 10 H 0.107486 11 H 0.102897 12 C -0.151503 13 H 0.102899 14 H 0.107493 15 C -0.205147 16 H 0.170614 17 C -0.205211 18 H 0.170624 19 C 0.322698 20 C 0.322700 21 O -0.264541 22 O -0.263248 23 O -0.263252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008872 3 C -0.008910 5 C 0.057377 7 C 0.057399 9 C 0.058879 12 C 0.058889 15 C -0.034533 17 C -0.034587 19 C 0.322698 20 C 0.322700 21 O -0.264541 22 O -0.263248 23 O -0.263252 APT charges: 1 1 C -0.157011 2 H 0.140653 3 C -0.157154 4 H 0.140650 5 C -0.119547 6 H 0.098370 7 C -0.119355 8 H 0.098349 9 C -0.063162 10 H 0.057102 11 H 0.058138 12 C -0.063183 13 H 0.058143 14 H 0.057110 15 C -0.135932 16 H 0.094425 17 C -0.136140 18 H 0.094445 19 C 1.155003 20 C 1.155041 21 O -0.819637 22 O -0.718164 23 O -0.718162 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016358 3 C -0.016503 5 C -0.021177 7 C -0.021006 9 C 0.052077 12 C 0.052070 15 C -0.041507 17 C -0.041695 19 C 1.155003 20 C 1.155041 21 O -0.819637 22 O -0.718164 23 O -0.718162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2721 Y= -0.0007 Z= -1.7787 Tot= 5.5641 N-N= 4.705528328761D+02 E-N=-8.432573224727D+02 KE=-4.715033885406D+01 Exact polarizability: 112.812 -0.002 122.739 7.071 -0.002 70.265 Approx polarizability: 87.611 -0.003 117.867 8.110 -0.004 51.676 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.1582 -1.6458 -0.8434 -0.0047 0.0388 1.6133 Low frequencies --- 1.7037 60.8179 123.8427 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3406521 16.5370849 8.9861321 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.1582 60.8179 123.8427 Red. masses -- 7.0428 4.4893 7.1635 Frc consts -- 2.7370 0.0098 0.0647 IR Inten -- 96.9303 0.5532 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 2 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 3 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 4 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 5 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 6 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 7 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 8 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 9 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.05 0.04 0.00 10 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 11 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 12 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 13 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 14 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 15 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 16 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 17 6 -0.25 0.12 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 18 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 19 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 20 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 21 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 23 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 4 5 6 A A A Frequencies -- 139.1669 167.4839 218.8619 Red. masses -- 8.3614 14.4010 4.4255 Frc consts -- 0.0954 0.2380 0.1249 IR Inten -- 4.1534 0.3666 0.2163 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 2 1 0.04 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 3 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 4 1 0.04 0.00 0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 5 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 6 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 7 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 8 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 9 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 10 1 0.24 -0.01 -0.05 0.10 0.00 0.00 -0.22 -0.20 0.16 11 1 0.26 0.01 -0.02 0.10 0.00 0.00 -0.24 0.19 0.11 12 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 13 1 0.26 -0.01 -0.02 0.10 0.00 0.00 0.24 0.19 -0.11 14 1 0.24 0.01 -0.05 0.10 0.00 0.00 0.22 -0.20 -0.16 15 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 16 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 17 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 0.10 0.00 18 1 0.04 0.01 -0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 19 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 20 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 0.07 0.03 21 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 22 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 23 8 -0.29 0.01 0.19 0.14 0.00 -0.29 0.04 0.05 0.08 7 8 9 A A A Frequencies -- 234.6870 257.6490 359.3760 Red. masses -- 3.8323 1.9122 3.0027 Frc consts -- 0.1244 0.0748 0.2285 IR Inten -- 3.3433 0.1323 2.8084 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 2 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 3 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 4 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 5 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 6 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 7 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 8 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 9 6 -0.13 0.00 0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 10 1 -0.15 0.01 0.27 0.27 0.11 -0.28 -0.20 0.00 0.24 11 1 -0.23 -0.01 0.05 0.41 -0.20 0.14 -0.33 -0.01 -0.12 12 6 -0.13 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 13 1 -0.23 0.01 0.05 -0.41 -0.20 -0.14 -0.33 0.01 -0.12 14 1 -0.15 -0.01 0.27 -0.27 0.11 0.28 -0.20 0.00 0.24 15 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.13 16 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 17 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 18 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 19 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 20 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.06 21 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 22 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 23 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 10 11 12 A A A Frequencies -- 390.6204 446.5687 500.7728 Red. masses -- 11.0362 7.0455 2.1241 Frc consts -- 0.9922 0.8278 0.3138 IR Inten -- 19.5883 0.0301 0.0484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 -0.02 0.13 2 1 -0.15 0.00 0.13 -0.14 -0.04 0.18 -0.42 -0.06 0.40 3 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 -0.02 -0.13 4 1 -0.15 0.00 0.13 0.14 -0.04 -0.18 0.42 -0.06 -0.40 5 6 0.04 0.01 -0.05 0.10 0.01 -0.05 0.08 0.03 -0.07 6 1 0.12 0.03 -0.10 0.02 -0.01 -0.05 0.10 0.03 -0.08 7 6 0.04 -0.01 -0.05 -0.10 0.01 0.05 -0.08 0.03 0.07 8 1 0.12 -0.03 -0.10 -0.02 -0.01 0.05 -0.10 0.03 0.08 9 6 -0.03 0.00 -0.02 0.05 -0.07 0.00 -0.02 0.00 -0.02 10 1 -0.06 -0.01 0.05 0.05 -0.03 0.05 -0.08 -0.04 0.11 11 1 -0.10 0.01 -0.08 0.04 -0.14 -0.04 -0.17 0.01 -0.16 12 6 -0.03 0.00 -0.02 -0.05 -0.07 0.00 0.02 0.00 0.02 13 1 -0.10 -0.01 -0.08 -0.04 -0.14 0.04 0.17 0.01 0.16 14 1 -0.06 0.01 0.05 -0.05 -0.03 -0.05 0.08 -0.04 -0.11 15 6 0.16 0.02 0.10 -0.21 -0.02 0.29 0.00 0.01 -0.04 16 1 0.20 -0.02 0.12 -0.10 -0.17 0.34 0.02 0.07 -0.09 17 6 0.16 -0.02 0.10 0.21 -0.02 -0.29 0.00 0.01 0.04 18 1 0.20 0.02 0.12 0.10 -0.17 -0.34 -0.02 0.07 0.09 19 6 0.13 0.01 0.12 -0.14 0.07 0.26 0.01 -0.02 -0.04 20 6 0.13 -0.01 0.12 0.14 0.07 -0.26 -0.01 -0.02 0.04 21 8 0.24 0.00 0.16 0.00 0.06 0.00 0.00 -0.02 0.00 22 8 -0.31 -0.28 -0.25 -0.02 -0.01 -0.15 0.02 0.01 0.03 23 8 -0.31 0.28 -0.25 0.02 -0.01 0.15 -0.02 0.01 -0.03 13 14 15 A A A Frequencies -- 554.9093 581.9107 601.5179 Red. masses -- 6.2306 5.5739 5.5631 Frc consts -- 1.1304 1.1121 1.1859 IR Inten -- 17.4587 0.4695 1.3388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.12 0.18 0.16 -0.14 0.02 -0.16 2 1 -0.15 0.00 0.08 0.19 0.03 0.21 0.03 -0.19 -0.13 3 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 -0.14 -0.02 -0.16 4 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 0.03 0.19 -0.13 5 6 -0.01 0.00 -0.03 0.10 0.07 0.12 -0.03 0.31 0.04 6 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 -0.03 0.30 0.06 7 6 0.01 0.00 0.03 -0.10 0.07 -0.12 -0.03 -0.31 0.04 8 1 0.01 -0.01 -0.02 0.01 0.07 0.10 -0.03 -0.30 0.06 9 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 0.05 0.03 0.18 10 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 0.12 -0.02 -0.08 11 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 0.22 -0.13 0.24 12 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 0.05 -0.03 0.18 13 1 0.05 0.05 0.07 0.01 -0.14 -0.19 0.22 0.13 0.24 14 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 0.12 0.02 -0.08 15 6 0.19 -0.14 0.01 0.05 -0.01 -0.02 0.04 -0.01 -0.04 16 1 0.35 -0.34 0.10 0.04 -0.03 0.00 0.03 0.00 -0.04 17 6 -0.19 -0.14 -0.01 -0.05 -0.01 0.02 0.04 0.01 -0.04 18 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 0.03 0.00 -0.04 19 6 0.23 0.13 0.06 0.07 0.01 -0.03 0.09 0.00 -0.09 20 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 0.09 0.00 -0.09 21 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 0.07 22 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 -0.02 -0.01 0.02 23 8 0.18 -0.10 0.10 0.02 -0.02 0.00 -0.02 0.01 0.02 16 17 18 A A A Frequencies -- 674.2471 698.0861 734.5348 Red. masses -- 6.7827 12.1760 6.0656 Frc consts -- 1.8167 3.4960 1.9282 IR Inten -- 9.2655 0.8720 4.8207 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 0.01 2 1 -0.07 0.06 0.07 0.02 0.01 -0.01 -0.03 0.00 0.03 3 6 0.05 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 -0.01 4 1 -0.07 -0.06 0.07 0.02 -0.01 -0.01 0.03 0.00 -0.03 5 6 -0.02 -0.13 0.02 0.01 -0.02 0.00 -0.04 0.00 0.02 6 1 -0.23 -0.17 0.13 0.01 -0.02 0.01 0.12 0.04 -0.10 7 6 -0.02 0.13 0.02 0.01 0.02 0.00 0.04 0.00 -0.02 8 1 -0.23 0.17 0.13 0.01 0.02 0.01 -0.12 0.04 0.10 9 6 -0.06 -0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 0.01 10 1 0.02 0.09 -0.14 0.00 0.00 0.00 0.01 0.01 0.01 11 1 0.05 -0.02 0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 12 6 -0.06 0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 13 1 0.05 0.02 0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 14 1 0.02 -0.09 -0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 15 6 -0.05 -0.03 0.09 -0.11 0.03 -0.05 0.23 0.20 -0.07 16 1 -0.29 0.08 0.12 0.01 -0.25 0.13 0.42 0.22 -0.16 17 6 -0.05 0.03 0.09 -0.11 -0.03 -0.05 -0.23 0.20 0.07 18 1 -0.29 -0.08 0.12 0.01 0.25 0.13 -0.42 0.22 0.16 19 6 0.27 -0.03 -0.33 0.05 0.39 -0.04 -0.09 -0.06 0.30 20 6 0.27 0.03 -0.33 0.05 -0.39 -0.04 0.09 -0.06 -0.30 21 8 -0.13 0.00 0.16 0.31 0.00 0.27 0.00 -0.03 0.00 22 8 -0.05 -0.05 0.08 -0.13 0.37 -0.07 0.09 -0.11 -0.02 23 8 -0.05 0.05 0.08 -0.13 -0.38 -0.07 -0.09 -0.11 0.02 19 20 21 A A A Frequencies -- 771.5516 802.3341 819.7139 Red. masses -- 5.8258 1.1455 1.2142 Frc consts -- 2.0433 0.4345 0.4807 IR Inten -- 7.5743 72.0812 0.3840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 2 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 -0.05 0.02 0.04 3 6 0.04 -0.03 0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 4 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 -0.05 -0.02 0.04 5 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 6 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 7 6 0.02 0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 8 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 9 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 10 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 11 1 0.05 -0.02 0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 12 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 13 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 0.32 0.26 0.24 14 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 15 6 -0.02 0.24 0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 16 1 -0.24 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 17 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 18 1 0.24 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 19 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 20 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 22 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5678 891.9254 971.0855 Red. masses -- 1.5090 1.1532 1.4853 Frc consts -- 0.6847 0.5405 0.8252 IR Inten -- 1.2829 13.6374 1.0181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 2 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 3 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 4 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 5 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 6 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 7 6 0.03 0.08 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 8 1 -0.51 0.18 0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 9 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 10 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 11 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 12 6 0.03 -0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 13 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 14 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 15 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 16 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 17 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 18 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 19 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 20 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.7562 984.8456 996.8610 Red. masses -- 1.3221 1.4601 2.0546 Frc consts -- 0.7431 0.8344 1.2029 IR Inten -- 0.0539 2.7308 0.1068 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 2 1 -0.20 0.00 0.14 -0.41 -0.04 0.39 0.02 -0.11 -0.11 3 6 0.02 0.00 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 4 1 -0.20 0.00 0.13 0.41 -0.04 -0.39 -0.02 -0.11 0.11 5 6 -0.07 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 6 1 0.37 0.05 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.28 7 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 8 1 0.37 -0.05 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 9 6 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 10 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 11 1 -0.03 0.15 0.06 0.03 -0.01 0.04 -0.08 -0.14 -0.13 12 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 13 1 -0.03 -0.15 0.06 -0.03 0.00 -0.04 0.08 -0.14 0.13 14 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 15 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 16 1 0.26 0.17 -0.23 -0.24 -0.13 0.22 -0.29 -0.11 0.22 17 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 18 1 0.26 -0.17 -0.23 0.24 -0.13 -0.22 0.28 -0.11 -0.22 19 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 20 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 21 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1005 1063.8696 1068.9710 Red. masses -- 1.6382 2.0734 2.1186 Frc consts -- 1.0826 1.3826 1.4264 IR Inten -- 0.0579 1.9116 19.0467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 2 1 -0.13 0.15 -0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 3 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 0.02 4 1 0.13 0.15 0.07 0.06 0.16 0.09 0.08 0.08 0.02 5 6 -0.06 -0.03 0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 6 1 0.17 0.03 -0.17 0.30 0.08 0.41 0.06 0.00 -0.06 7 6 0.06 -0.03 -0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 8 1 -0.17 0.03 0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 9 6 0.13 0.00 0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 10 1 0.01 0.11 0.45 -0.01 0.18 -0.08 0.01 0.07 0.13 11 1 -0.21 0.04 -0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 12 6 -0.13 0.00 -0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 13 1 0.21 0.05 0.24 -0.04 -0.18 -0.08 0.03 0.03 0.02 14 1 -0.01 0.11 -0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.13 15 6 0.00 0.00 0.04 0.01 0.01 0.04 -0.08 -0.03 -0.08 16 1 0.22 -0.03 -0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 17 6 0.00 0.00 -0.04 0.01 -0.01 0.03 0.08 -0.03 0.08 18 1 -0.22 -0.03 0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 19 6 0.00 0.00 -0.02 0.00 0.01 -0.01 0.03 -0.03 0.05 20 6 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 21 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 22 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 23 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9811 1099.5447 1101.8394 Red. masses -- 1.1763 5.0846 1.6994 Frc consts -- 0.8325 3.6219 1.2156 IR Inten -- 3.1856 2.8846 9.3852 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 2 1 0.01 0.00 -0.01 0.01 0.03 -0.02 -0.15 0.36 -0.20 3 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 4 1 0.01 0.00 -0.01 0.01 -0.03 -0.02 0.15 0.36 0.20 5 6 0.01 0.01 -0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 6 1 -0.13 -0.01 -0.04 -0.15 0.00 -0.09 -0.15 -0.11 -0.02 7 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 8 1 -0.13 0.01 -0.04 -0.15 0.00 -0.09 0.15 -0.11 0.02 9 6 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 10 1 0.02 0.03 0.03 0.01 0.00 0.00 0.07 0.26 0.12 11 1 -0.01 -0.11 -0.05 0.00 -0.10 -0.04 0.12 0.17 0.27 12 6 0.00 0.02 0.01 0.00 0.02 0.01 0.02 0.01 -0.10 13 1 -0.01 0.11 -0.05 0.00 0.10 -0.04 -0.12 0.17 -0.27 14 1 0.02 -0.03 0.03 0.01 0.00 0.01 -0.07 0.26 -0.12 15 6 0.05 0.03 0.03 0.23 0.01 0.19 0.04 0.02 -0.01 16 1 -0.32 0.56 -0.22 0.36 -0.23 0.33 -0.11 -0.09 0.14 17 6 0.05 -0.03 0.03 0.23 -0.01 0.19 -0.04 0.02 0.01 18 1 -0.32 -0.56 -0.22 0.36 0.23 0.33 0.11 -0.09 -0.14 19 6 -0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.01 0.00 20 6 -0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 21 8 0.02 0.00 0.01 -0.23 0.00 -0.17 0.00 -0.03 0.00 22 8 -0.01 0.03 -0.01 -0.06 0.13 -0.04 0.00 0.01 0.00 23 8 -0.01 -0.03 -0.01 -0.06 -0.13 -0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.6056 1167.4969 1182.3679 Red. masses -- 1.1600 1.1565 1.2247 Frc consts -- 0.9206 0.9288 1.0087 IR Inten -- 1.3484 3.2326 0.6740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 2 1 -0.03 -0.01 -0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 3 6 -0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 4 1 -0.03 0.01 -0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 5 6 -0.03 -0.03 0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 6 1 0.12 -0.02 0.08 -0.06 0.00 -0.12 0.20 -0.05 0.38 7 6 -0.03 0.03 0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 8 1 0.12 0.02 0.08 0.06 0.00 0.12 0.20 0.05 0.38 9 6 0.05 0.00 0.02 0.08 0.00 -0.02 0.01 0.02 0.05 10 1 0.09 0.35 0.30 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 11 1 -0.09 -0.38 -0.29 0.01 0.51 0.17 0.05 0.10 0.12 12 6 0.05 0.00 0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 13 1 -0.09 0.39 -0.29 -0.02 0.51 -0.17 0.05 -0.10 0.12 14 1 0.09 -0.35 0.30 0.07 -0.41 0.08 -0.02 0.08 0.01 15 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 16 1 0.09 -0.03 -0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 17 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 18 1 0.09 0.03 -0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 19 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1198.6905 1203.1124 1208.2430 Red. masses -- 1.4817 1.5018 2.0197 Frc consts -- 1.2544 1.2808 1.7372 IR Inten -- 92.6800 0.8611 162.0841 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.07 0.05 0.04 0.00 0.01 0.01 2 1 -0.11 0.27 -0.09 -0.21 0.55 -0.10 -0.10 0.26 -0.09 3 6 0.00 0.02 -0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 4 1 0.11 0.27 0.09 -0.21 -0.55 -0.10 0.10 0.26 0.09 5 6 0.01 -0.01 0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 6 1 0.31 -0.01 0.47 -0.11 0.10 -0.22 0.25 -0.01 0.42 7 6 -0.01 -0.01 -0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01 8 1 -0.31 -0.01 -0.47 -0.11 -0.10 -0.22 -0.25 -0.01 -0.42 9 6 0.01 -0.01 -0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 10 1 -0.03 -0.18 -0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 11 1 -0.01 -0.04 -0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 12 6 -0.01 -0.01 0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 13 1 0.01 -0.04 0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 14 1 0.03 -0.18 0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 15 6 -0.01 -0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 0.02 16 1 -0.11 0.12 -0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 17 6 0.01 -0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 18 1 0.11 0.12 0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 19 6 0.05 0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 20 6 -0.05 0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 0.07 21 8 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 22 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 23 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7429 1303.9451 1335.8899 Red. masses -- 1.1071 2.6335 1.3207 Frc consts -- 1.0074 2.6381 1.3887 IR Inten -- 3.2000 0.0530 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 0.02 2 1 -0.03 0.04 -0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 3 6 -0.02 -0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 4 1 -0.03 -0.04 -0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 5 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 6 1 -0.12 -0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 7 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 8 1 -0.12 0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 0.31 9 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 10 1 0.06 0.40 0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 11 1 0.07 0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 12 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 13 1 0.07 -0.36 0.22 0.02 0.03 0.00 0.02 -0.22 0.12 14 1 0.06 -0.40 0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 15 6 0.01 -0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 16 1 -0.05 0.00 0.02 0.21 -0.57 0.21 0.02 -0.03 0.00 17 6 0.01 0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 18 1 -0.05 0.00 0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00 19 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4902 1401.4798 1409.4250 Red. masses -- 8.1502 1.1165 3.5001 Frc consts -- 9.2977 1.2921 4.0965 IR Inten -- 220.4575 5.3753 1.5366 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 -0.01 2 1 0.00 0.00 0.02 -0.03 0.06 -0.02 0.04 -0.11 -0.01 3 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 -0.01 4 1 0.00 0.00 0.02 0.03 0.06 0.02 0.04 0.11 -0.01 5 6 -0.01 0.00 -0.01 0.00 0.02 0.02 0.01 -0.09 -0.04 6 1 -0.01 0.01 -0.02 0.00 0.02 0.01 -0.14 -0.07 -0.35 7 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 0.01 0.09 -0.04 8 1 -0.01 -0.01 -0.02 0.00 0.02 -0.01 -0.14 0.07 -0.35 9 6 0.00 0.02 -0.01 0.01 -0.06 0.03 0.03 0.29 0.12 10 1 -0.06 -0.04 0.13 0.23 0.24 -0.39 -0.05 -0.27 -0.27 11 1 0.10 -0.08 0.05 -0.35 0.25 -0.19 -0.08 -0.18 -0.19 12 6 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 0.03 -0.29 0.12 13 1 0.10 0.08 0.05 0.35 0.25 0.19 -0.08 0.18 -0.19 14 1 -0.06 0.04 0.13 -0.23 0.24 0.39 -0.05 0.27 -0.27 15 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.23 0.25 -0.20 0.00 0.01 0.00 -0.01 -0.01 0.02 17 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 -0.25 -0.20 0.00 0.01 0.00 -0.01 0.01 0.02 19 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1332 1442.3886 1470.8163 Red. masses -- 1.1214 2.2883 6.0535 Frc consts -- 1.3232 2.8049 7.7157 IR Inten -- 3.2226 2.8826 95.6966 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.05 -0.02 0.07 -0.15 0.06 2 1 0.01 0.00 0.01 0.11 -0.23 0.07 -0.01 -0.06 0.06 3 6 0.01 -0.01 0.01 0.03 0.05 0.02 0.07 0.15 0.06 4 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 -0.01 0.06 0.06 5 6 0.00 0.01 0.00 -0.02 -0.08 -0.08 -0.02 0.06 -0.18 6 1 0.00 0.01 -0.01 0.05 -0.07 0.02 -0.13 0.01 0.11 7 6 0.00 -0.01 0.00 0.02 -0.08 0.08 -0.02 -0.06 -0.18 8 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 -0.13 -0.01 0.11 9 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 -0.01 0.06 10 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 0.02 0.11 0.08 11 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 0.04 0.19 0.17 12 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 0.01 0.06 13 1 0.35 0.25 0.19 0.15 -0.28 0.23 0.04 -0.19 0.17 14 1 -0.23 0.24 0.40 -0.02 -0.33 0.32 0.02 -0.11 0.08 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 0.03 16 1 0.02 -0.01 0.01 -0.02 0.00 0.01 0.37 0.07 0.07 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 0.03 18 1 0.02 0.01 0.01 0.02 0.00 -0.01 0.37 -0.07 0.07 19 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 20 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 -0.03 21 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 49 50 51 A A A Frequencies -- 1544.2158 1665.8184 1691.7288 Red. masses -- 4.5800 9.5869 8.3912 Frc consts -- 6.4347 15.6741 14.1494 IR Inten -- 1.8899 14.3323 17.1316 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 0.08 -0.14 0.44 -0.12 -0.25 0.19 -0.23 2 1 0.26 -0.15 0.23 0.08 0.02 0.00 0.02 -0.31 -0.03 3 6 0.09 -0.23 0.08 -0.14 -0.44 -0.12 0.25 0.19 0.23 4 1 0.26 0.15 0.23 0.08 -0.02 0.00 -0.02 -0.31 0.03 5 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 0.26 -0.13 0.31 6 1 0.25 0.05 0.29 0.10 -0.10 0.08 -0.04 -0.15 -0.13 7 6 -0.17 -0.01 -0.22 0.11 0.12 0.16 -0.26 -0.13 -0.31 8 1 0.25 -0.05 0.29 0.10 0.10 0.08 0.04 -0.15 0.13 9 6 0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 -0.01 -0.08 10 1 0.03 0.12 0.13 0.01 -0.08 -0.11 0.01 -0.05 -0.15 11 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 -0.03 -0.01 -0.04 12 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 -0.01 0.08 13 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 0.03 -0.01 0.04 14 1 0.03 -0.12 0.13 0.01 0.08 -0.11 -0.01 -0.05 0.15 15 6 0.01 -0.07 0.00 0.01 0.33 -0.03 0.01 0.00 -0.01 16 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 0.01 0.00 0.00 17 6 0.01 0.07 0.00 0.01 -0.33 -0.03 -0.01 0.00 0.01 18 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6474 2176.0240 2980.7579 Red. masses -- 13.1566 12.8711 1.0869 Frc consts -- 34.1408 35.9081 5.6899 IR Inten -- 632.3602 202.3191 0.0435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 10 1 0.01 0.00 0.01 0.01 0.01 0.00 0.40 -0.16 0.14 11 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 0.18 -0.38 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 13 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 0.18 0.38 14 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.40 -0.16 -0.14 15 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 16 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 17 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 18 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 19 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 20 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 21 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00 23 8 -0.15 -0.34 -0.11 0.14 0.31 0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4309 3071.9782 3073.2137 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8264 5.8521 IR Inten -- 17.0948 11.7102 4.7063 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 10 1 -0.38 0.16 -0.14 0.50 -0.18 0.13 0.50 -0.18 0.13 11 1 -0.34 -0.19 0.39 -0.30 -0.13 0.29 -0.31 -0.14 0.31 12 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.03 0.03 13 1 -0.34 0.19 0.39 -0.30 0.13 0.30 0.30 -0.14 -0.30 14 1 -0.38 -0.16 -0.14 0.51 0.18 0.14 -0.49 -0.17 -0.13 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.1818 3166.3501 3186.6653 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3683 6.3680 6.4458 IR Inten -- 57.7130 4.6696 32.5111 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 2 1 -0.06 -0.06 -0.07 0.08 0.08 0.10 0.39 0.35 0.46 3 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.03 0.04 4 1 0.06 -0.06 0.07 0.08 -0.08 0.10 -0.39 0.35 -0.46 5 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 6 1 -0.10 0.69 0.07 0.10 -0.68 -0.07 -0.02 0.11 0.01 7 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 8 1 0.10 0.68 -0.07 0.10 0.68 -0.07 0.02 0.11 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8666 3224.4818 3230.5789 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6196 6.6846 IR Inten -- 59.2448 46.3252 82.8183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.14 0.01 0.00 0.02 0.00 0.00 0.02 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 16 1 -0.01 -0.02 -0.02 0.24 0.42 0.52 0.23 0.41 0.52 17 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 18 1 -0.01 0.02 -0.02 -0.24 0.41 -0.52 0.23 -0.42 0.52 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.208962049.047892672.23786 X 1.00000 0.00000 0.00254 Y 0.00000 1.00000 0.00001 Z -0.00254 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22007 0.88077 0.67537 1 imaginary frequencies ignored. Zero-point vibrational energy 486501.9 (Joules/Mol) 116.27675 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.50 178.18 200.23 240.97 314.89 (Kelvin) 337.66 370.70 517.06 562.01 642.51 720.50 798.39 837.24 865.45 970.09 1004.39 1056.83 1110.09 1154.38 1179.38 1262.62 1283.28 1397.17 1405.33 1416.97 1434.26 1523.81 1530.67 1538.01 1576.87 1582.00 1585.30 1669.85 1679.77 1701.16 1724.65 1731.01 1738.39 1788.03 1876.08 1922.05 2002.04 2016.41 2027.85 2036.06 2075.27 2116.17 2221.78 2396.74 2434.02 3019.48 3130.81 4288.64 4321.26 4419.89 4421.66 4553.98 4555.67 4584.89 4599.57 4639.30 4648.08 Zero-point correction= 0.185299 (Hartree/Particle) Thermal correction to Energy= 0.195300 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149534 Sum of electronic and zero-point Energies= 0.134879 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099114 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.243 98.311 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.775 33.281 26.401 Vibration 1 0.597 1.973 4.430 Vibration 2 0.610 1.929 3.040 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.464 Vibration 5 0.647 1.812 1.968 Vibration 6 0.654 1.788 1.843 Vibration 7 0.667 1.750 1.678 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165716D-68 -68.780635 -158.373265 Total V=0 0.282299D+17 16.450710 37.879159 Vib (Bot) 0.174170D-82 -82.759026 -190.559698 Vib (Bot) 1 0.339510D+01 0.530853 1.222334 Vib (Bot) 2 0.164865D+01 0.217128 0.499955 Vib (Bot) 3 0.146142D+01 0.164775 0.379408 Vib (Bot) 4 0.120424D+01 0.080712 0.185846 Vib (Bot) 5 0.904214D+00 -0.043729 -0.100690 Vib (Bot) 6 0.837503D+00 -0.077014 -0.177330 Vib (Bot) 7 0.754730D+00 -0.122208 -0.281395 Vib (Bot) 8 0.510237D+00 -0.292228 -0.672881 Vib (Bot) 9 0.459401D+00 -0.337808 -0.777832 Vib (Bot) 10 0.385078D+00 -0.414451 -0.954308 Vib (Bot) 11 0.327974D+00 -0.484161 -1.114822 Vib (Bot) 12 0.281473D+00 -0.550563 -1.267718 Vib (Bot) 13 0.261364D+00 -0.582754 -1.341841 Vib (Bot) 14 0.247851D+00 -0.605810 -1.394929 Vib (V=0) 0.296701D+03 2.472319 5.692725 Vib (V=0) 1 0.393172D+01 0.594583 1.369078 Vib (V=0) 2 0.222280D+01 0.346900 0.798767 Vib (V=0) 3 0.204459D+01 0.310606 0.715196 Vib (V=0) 4 0.180391D+01 0.256215 0.589958 Vib (V=0) 5 0.153325D+01 0.185613 0.427389 Vib (V=0) 6 0.147540D+01 0.168911 0.388931 Vib (V=0) 7 0.140533D+01 0.147778 0.340270 Vib (V=0) 8 0.121438D+01 0.084355 0.194235 Vib (V=0) 9 0.117901D+01 0.071516 0.164672 Vib (V=0) 10 0.113110D+01 0.053500 0.123189 Vib (V=0) 11 0.109797D+01 0.040590 0.093462 Vib (V=0) 12 0.107378D+01 0.030917 0.071188 Vib (V=0) 13 0.106419D+01 0.027019 0.062215 Vib (V=0) 14 0.105806D+01 0.024510 0.056436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101877D+07 6.008075 13.834103 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000278 0.000073240 0.000007634 2 1 0.000000390 -0.000001571 -0.000004674 3 6 -0.000004944 -0.000075209 -0.000001601 4 1 0.000001956 0.000002602 -0.000004064 5 6 0.000003667 0.000006715 0.000000432 6 1 -0.000003298 -0.000003582 0.000001114 7 6 -0.000002920 -0.000009175 -0.000006980 8 1 -0.000002718 0.000003259 0.000001885 9 6 -0.000004840 0.000003107 -0.000001826 10 1 -0.000007866 0.000004955 -0.000008832 11 1 0.000001595 -0.000002656 0.000001224 12 6 -0.000000454 0.000002751 -0.000004857 13 1 -0.000001044 0.000001224 0.000003128 14 1 -0.000004222 -0.000003362 -0.000003316 15 6 -0.000010699 0.000034156 0.000000576 16 1 0.000001239 -0.000001648 0.000000658 17 6 -0.000009536 -0.000033476 0.000019670 18 1 0.000004136 0.000001447 0.000001469 19 6 0.000015310 -0.000018816 0.000003674 20 6 0.000014887 0.000019388 -0.000007779 21 8 0.000008592 -0.000001375 0.000000776 22 8 0.000000918 -0.000002441 0.000000917 23 8 -0.000000428 0.000000468 0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075209 RMS 0.000015204 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070272 RMS 0.000007884 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06892 0.00192 0.00418 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02282 0.02495 0.02720 0.03328 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03882 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06515 0.07151 0.07719 0.07986 0.08411 Eigenvalues --- 0.09239 0.11053 0.11085 0.11591 0.11996 Eigenvalues --- 0.13307 0.14381 0.16819 0.17316 0.25812 Eigenvalues --- 0.30816 0.31429 0.31614 0.32106 0.33621 Eigenvalues --- 0.34300 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37292 0.38078 0.38875 0.39481 0.40227 Eigenvalues --- 0.40625 0.43479 0.50263 0.53253 0.60943 Eigenvalues --- 0.67512 1.17544 1.18484 Eigenvectors required to have negative eigenvalues: R8 R11 R18 D69 D67 1 -0.56842 -0.56832 0.14905 -0.13627 0.13625 R3 R5 R2 D9 D12 1 0.13099 0.13098 -0.12986 0.11395 -0.11393 Angle between quadratic step and forces= 67.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017150 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R2 2.63937 0.00007 0.00000 0.00013 0.00013 2.63950 R3 2.63502 0.00000 0.00000 -0.00003 -0.00003 2.63499 R4 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R5 2.63500 0.00000 0.00000 -0.00001 -0.00001 2.63499 R6 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R7 2.81525 0.00000 0.00000 0.00000 0.00000 2.81524 R8 4.10140 -0.00001 0.00000 0.00006 0.00006 4.10145 R9 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08295 R10 2.81523 0.00000 0.00000 0.00002 0.00002 2.81524 R11 4.10171 -0.00002 0.00000 -0.00025 -0.00025 4.10145 R12 2.12407 0.00001 0.00000 0.00002 0.00002 2.12409 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87631 0.00001 0.00000 0.00000 0.00000 2.87632 R15 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R16 2.12407 0.00000 0.00000 0.00001 0.00001 2.12409 R17 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06467 R18 2.66466 0.00002 0.00000 0.00006 0.00006 2.66472 R19 2.81232 -0.00002 0.00000 -0.00004 -0.00004 2.81227 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.81232 -0.00002 0.00000 -0.00005 -0.00005 2.81227 R22 2.66383 -0.00001 0.00000 -0.00001 -0.00001 2.66382 R23 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R24 2.66384 -0.00001 0.00000 -0.00002 -0.00002 2.66382 R25 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 A1 2.10135 0.00000 0.00000 -0.00006 -0.00006 2.10129 A2 2.10775 0.00001 0.00000 0.00005 0.00005 2.10780 A3 2.06152 -0.00001 0.00000 0.00000 0.00000 2.06152 A4 2.10135 0.00000 0.00000 -0.00006 -0.00006 2.10129 A5 2.06153 -0.00001 0.00000 -0.00001 -0.00001 2.06152 A6 2.10773 0.00001 0.00000 0.00007 0.00007 2.10780 A7 2.10278 0.00000 0.00000 0.00003 0.00003 2.10281 A8 2.08903 0.00000 0.00000 0.00003 0.00003 2.08907 A9 1.61849 0.00001 0.00000 0.00003 0.00003 1.61852 A10 2.02211 0.00000 0.00000 -0.00002 -0.00002 2.02209 A11 1.70264 0.00000 0.00000 -0.00001 -0.00001 1.70264 A12 1.74198 -0.00002 0.00000 -0.00014 -0.00014 1.74184 A13 2.10278 0.00000 0.00000 0.00003 0.00003 2.10281 A14 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A15 1.61852 0.00001 0.00000 0.00000 0.00000 1.61852 A16 2.02212 0.00000 0.00000 -0.00004 -0.00004 2.02209 A17 1.70263 0.00000 0.00000 0.00000 0.00000 1.70263 A18 1.74185 -0.00002 0.00000 -0.00002 -0.00002 1.74184 A19 1.92421 -0.00001 0.00000 -0.00005 -0.00005 1.92416 A20 1.87297 0.00000 0.00000 0.00003 0.00003 1.87300 A21 1.98126 0.00001 0.00000 0.00000 0.00000 1.98125 A22 1.85501 0.00000 0.00000 0.00002 0.00002 1.85503 A23 1.92027 0.00000 0.00000 0.00004 0.00004 1.92031 A24 1.90517 0.00000 0.00000 -0.00003 -0.00003 1.90514 A25 1.98122 0.00001 0.00000 0.00003 0.00003 1.98125 A26 1.87297 0.00000 0.00000 0.00003 0.00003 1.87300 A27 1.92419 -0.00001 0.00000 -0.00003 -0.00003 1.92416 A28 1.90516 0.00000 0.00000 -0.00002 -0.00002 1.90514 A29 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A30 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85503 A31 1.56423 0.00000 0.00000 0.00000 0.00000 1.56423 A32 1.87517 0.00000 0.00000 -0.00001 -0.00001 1.87516 A33 1.73824 -0.00001 0.00000 -0.00008 -0.00008 1.73816 A34 2.19878 0.00000 0.00000 -0.00001 -0.00001 2.19878 A35 2.10148 0.00001 0.00000 0.00008 0.00008 2.10155 A36 1.86729 -0.00001 0.00000 -0.00002 -0.00002 1.86726 A37 1.87513 0.00000 0.00000 0.00003 0.00003 1.87516 A38 1.56413 0.00000 0.00000 0.00010 0.00010 1.56423 A39 1.73831 -0.00001 0.00000 -0.00015 -0.00015 1.73816 A40 2.19883 0.00000 0.00000 -0.00005 -0.00005 2.19878 A41 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A42 2.10150 0.00000 0.00000 0.00006 0.00006 2.10155 A43 1.90327 0.00000 0.00000 0.00002 0.00002 1.90330 A44 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A45 2.02634 0.00000 0.00000 -0.00002 -0.00002 2.02631 A46 1.90328 0.00000 0.00000 0.00001 0.00001 1.90330 A47 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A48 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A49 1.88352 0.00000 0.00000 -0.00001 -0.00001 1.88351 D1 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D2 -2.97319 0.00000 0.00000 0.00007 0.00007 -2.97312 D3 2.97314 0.00000 0.00000 -0.00003 -0.00003 2.97312 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.02343 0.00000 0.00000 -0.00001 -0.00001 0.02342 D6 -2.71090 -0.00001 0.00000 -0.00014 -0.00014 -2.71104 D7 1.77604 0.00001 0.00000 0.00000 0.00000 1.77605 D8 -2.94912 0.00000 0.00000 0.00007 0.00007 -2.94904 D9 0.59973 -0.00001 0.00000 -0.00005 -0.00005 0.59968 D10 -1.19651 0.00001 0.00000 0.00009 0.00009 -1.19642 D11 2.94899 0.00000 0.00000 0.00005 0.00005 2.94904 D12 -0.59974 0.00001 0.00000 0.00006 0.00006 -0.59968 D13 1.19637 -0.00001 0.00000 0.00004 0.00004 1.19642 D14 -0.02351 0.00000 0.00000 0.00009 0.00009 -0.02342 D15 2.71094 0.00001 0.00000 0.00010 0.00010 2.71104 D16 -1.77613 -0.00001 0.00000 0.00008 0.00008 -1.77605 D17 -2.73735 0.00000 0.00000 0.00006 0.00006 -2.73730 D18 1.53270 0.00000 0.00000 0.00004 0.00004 1.53274 D19 -0.57391 0.00000 0.00000 0.00006 0.00006 -0.57385 D20 0.79332 0.00000 0.00000 -0.00007 -0.00007 0.79324 D21 -1.21982 0.00000 0.00000 -0.00009 -0.00009 -1.21990 D22 2.95676 0.00000 0.00000 -0.00007 -0.00007 2.95669 D23 -1.01167 0.00000 0.00000 0.00002 0.00002 -1.01165 D24 -3.02480 0.00000 0.00000 0.00000 0.00000 -3.02479 D25 1.15178 0.00000 0.00000 0.00003 0.00003 1.15180 D26 -1.19531 0.00000 0.00000 -0.00016 -0.00016 -1.19547 D27 1.03632 0.00000 0.00000 -0.00017 -0.00017 1.03615 D28 2.97934 -0.00001 0.00000 -0.00023 -0.00023 2.97911 D29 0.92070 0.00000 0.00000 -0.00012 -0.00012 0.92058 D30 -3.13086 0.00000 0.00000 -0.00013 -0.00013 -3.13099 D31 -1.18784 0.00000 0.00000 -0.00019 -0.00019 -1.18804 D32 2.98013 0.00000 0.00000 -0.00018 -0.00018 2.97995 D33 -1.07143 0.00000 0.00000 -0.00019 -0.00019 -1.07162 D34 0.87159 -0.00001 0.00000 -0.00025 -0.00025 0.87134 D35 0.57388 0.00000 0.00000 -0.00003 -0.00003 0.57385 D36 -1.53270 0.00000 0.00000 -0.00005 -0.00005 -1.53274 D37 2.73732 0.00000 0.00000 -0.00002 -0.00002 2.73730 D38 -2.95668 0.00000 0.00000 -0.00001 -0.00001 -2.95669 D39 1.21993 0.00000 0.00000 -0.00003 -0.00003 1.21991 D40 -0.79324 0.00000 0.00000 0.00000 0.00000 -0.79324 D41 -1.15177 0.00000 0.00000 -0.00003 -0.00003 -1.15180 D42 3.02483 0.00000 0.00000 -0.00004 -0.00004 3.02479 D43 1.01166 0.00000 0.00000 -0.00002 -0.00002 1.01165 D44 -1.03599 0.00000 0.00000 -0.00016 -0.00016 -1.03615 D45 1.19564 0.00000 0.00000 -0.00017 -0.00017 1.19547 D46 -2.97900 0.00000 0.00000 -0.00011 -0.00011 -2.97911 D47 3.13118 0.00000 0.00000 -0.00020 -0.00020 3.13099 D48 -0.92037 0.00000 0.00000 -0.00020 -0.00020 -0.92058 D49 1.18818 0.00000 0.00000 -0.00014 -0.00014 1.18804 D50 1.07177 0.00000 0.00000 -0.00016 -0.00016 1.07162 D51 -2.97978 0.00000 0.00000 -0.00016 -0.00016 -2.97995 D52 -0.87123 0.00000 0.00000 -0.00010 -0.00010 -0.87134 D53 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D54 2.08836 0.00000 0.00000 0.00002 0.00002 2.08838 D55 -2.16553 0.00000 0.00000 -0.00001 -0.00001 -2.16554 D56 2.16560 -0.00001 0.00000 -0.00006 -0.00006 2.16554 D57 -2.02925 0.00000 0.00000 -0.00002 -0.00002 -2.02927 D58 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D59 -2.08834 0.00000 0.00000 -0.00004 -0.00004 -2.08838 D60 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D61 2.02929 0.00000 0.00000 -0.00003 -0.00003 2.02927 D62 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D63 -1.79221 -0.00001 0.00000 0.00005 0.00005 -1.79216 D64 1.85303 -0.00001 0.00000 0.00002 0.00002 1.85306 D65 1.79199 0.00001 0.00000 0.00017 0.00017 1.79216 D66 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D67 -2.63798 0.00000 0.00000 0.00001 0.00001 -2.63797 D68 -1.85335 0.00001 0.00000 0.00029 0.00029 -1.85306 D69 2.63781 0.00001 0.00000 0.00016 0.00016 2.63797 D70 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D71 -1.93925 0.00000 0.00000 0.00001 0.00001 -1.93924 D72 1.20528 0.00000 0.00000 -0.00001 -0.00001 1.20527 D73 2.68154 0.00000 0.00000 0.00004 0.00004 2.68159 D74 -0.45711 0.00000 0.00000 0.00002 0.00002 -0.45709 D75 0.00997 0.00000 0.00000 -0.00004 -0.00004 0.00992 D76 -3.12869 0.00000 0.00000 -0.00006 -0.00006 -3.12875 D77 1.93944 0.00000 0.00000 -0.00020 -0.00020 1.93924 D78 -1.20510 0.00000 0.00000 -0.00017 -0.00017 -1.20527 D79 -0.00975 0.00000 0.00000 -0.00017 -0.00017 -0.00992 D80 3.12889 0.00000 0.00000 -0.00015 -0.00015 3.12875 D81 -2.68142 -0.00001 0.00000 -0.00016 -0.00016 -2.68159 D82 0.45722 0.00000 0.00000 -0.00014 -0.00014 0.45709 D83 -0.01607 0.00000 0.00000 -0.00006 -0.00006 -0.01613 D84 3.12320 0.00000 0.00000 -0.00005 -0.00005 3.12316 D85 0.01599 0.00000 0.00000 0.00014 0.00014 0.01613 D86 -3.12328 0.00000 0.00000 0.00012 0.00012 -3.12316 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000882 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.154899D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3967 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.3944 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3944 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1023 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4898 -DE/DX = 0.0 ! ! R8 R(5,15) 2.1704 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1023 -DE/DX = 0.0 ! ! R10 R(7,12) 1.4898 -DE/DX = 0.0 ! ! R11 R(7,17) 2.1705 -DE/DX = 0.0 ! ! R12 R(9,10) 1.124 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1262 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1262 -DE/DX = 0.0 ! ! R16 R(12,14) 1.124 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0926 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4101 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4882 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0926 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4882 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R23 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4096 -DE/DX = 0.0 ! ! R25 R(20,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3986 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.765 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.1162 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3984 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.1171 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.7638 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.4805 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.6929 -DE/DX = 0.0 ! ! A9 A(1,5,15) 92.7326 -DE/DX = 0.0 ! ! A10 A(6,5,9) 115.8583 -DE/DX = 0.0 ! ! A11 A(6,5,15) 97.5544 -DE/DX = 0.0 ! ! A12 A(9,5,15) 99.8081 -DE/DX = 0.0 ! ! A13 A(3,7,8) 120.4804 -DE/DX = 0.0 ! ! A14 A(3,7,12) 119.6944 -DE/DX = 0.0 ! ! A15 A(3,7,17) 92.7343 -DE/DX = 0.0 ! ! A16 A(8,7,12) 115.8592 -DE/DX = 0.0 ! ! A17 A(8,7,17) 97.5536 -DE/DX = 0.0 ! ! A18 A(12,7,17) 99.8009 -DE/DX = 0.0 ! ! A19 A(5,9,10) 110.2489 -DE/DX = 0.0 ! ! A20 A(5,9,11) 107.3132 -DE/DX = 0.0 ! ! A21 A(5,9,12) 113.5176 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2843 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0235 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1582 -DE/DX = 0.0 ! ! A25 A(7,12,9) 113.5157 -DE/DX = 0.0 ! ! A26 A(7,12,13) 107.3131 -DE/DX = 0.0 ! ! A27 A(7,12,14) 110.2479 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1576 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.025 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.2866 -DE/DX = 0.0 ! ! A31 A(5,15,16) 89.6238 -DE/DX = 0.0 ! ! A32 A(5,15,17) 107.4395 -DE/DX = 0.0 ! ! A33 A(5,15,19) 99.5938 -DE/DX = 0.0 ! ! A34 A(16,15,17) 125.9811 -DE/DX = 0.0 ! ! A35 A(16,15,19) 120.4057 -DE/DX = 0.0 ! ! A36 A(17,15,19) 106.9876 -DE/DX = 0.0 ! ! A37 A(7,17,15) 107.4371 -DE/DX = 0.0 ! ! A38 A(7,17,18) 89.618 -DE/DX = 0.0 ! ! A39 A(7,17,20) 99.5979 -DE/DX = 0.0 ! ! A40 A(15,17,18) 125.9837 -DE/DX = 0.0 ! ! A41 A(15,17,20) 106.9863 -DE/DX = 0.0 ! ! A42 A(18,17,20) 120.4069 -DE/DX = 0.0 ! ! A43 A(15,19,21) 109.0496 -DE/DX = 0.0 ! ! A44 A(15,19,22) 134.8496 -DE/DX = 0.0 ! ! A45 A(21,19,22) 116.1006 -DE/DX = 0.0 ! ! A46 A(17,20,21) 109.05 -DE/DX = 0.0 ! ! A47 A(17,20,23) 134.85 -DE/DX = 0.0 ! ! A48 A(21,20,23) 116.0998 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.9178 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0027 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -170.3512 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 170.3486 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 1.3425 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -155.3233 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) 101.7598 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -168.9719 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) 34.3622 -DE/DX = 0.0 ! ! D10 D(3,1,5,15) -68.5547 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 168.9646 -DE/DX = 0.0 ! ! D12 D(1,3,7,12) -34.3626 -DE/DX = 0.0 ! ! D13 D(1,3,7,17) 68.5472 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -1.3471 -DE/DX = 0.0 ! ! D15 D(4,3,7,12) 155.3257 -DE/DX = 0.0 ! ! D16 D(4,3,7,17) -101.7645 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) -156.8388 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) 87.8173 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) -32.8828 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) 45.4536 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) -69.8903 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 169.4097 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -57.9642 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -173.308 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 65.9919 -DE/DX = 0.0 ! ! D26 D(1,5,15,16) -68.4861 -DE/DX = 0.0 ! ! D27 D(1,5,15,17) 59.3769 -DE/DX = 0.0 ! ! D28 D(1,5,15,19) 170.7034 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) 52.7522 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) -179.3848 -DE/DX = 0.0 ! ! D31 D(6,5,15,19) -68.0583 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 170.7487 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -61.3883 -DE/DX = 0.0 ! ! D34 D(9,5,15,19) 49.9382 -DE/DX = 0.0 ! ! D35 D(3,7,12,9) 32.881 -DE/DX = 0.0 ! ! D36 D(3,7,12,13) -87.8171 -DE/DX = 0.0 ! ! D37 D(3,7,12,14) 156.8368 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -169.405 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) 69.8969 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) -45.4492 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -65.9917 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 173.3102 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 57.9641 -DE/DX = 0.0 ! ! D44 D(3,7,17,15) -59.3579 -DE/DX = 0.0 ! ! D45 D(3,7,17,18) 68.505 -DE/DX = 0.0 ! ! D46 D(3,7,17,20) -170.6841 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) 179.4037 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) -52.7334 -DE/DX = 0.0 ! ! D49 D(8,7,17,20) 68.0775 -DE/DX = 0.0 ! ! D50 D(12,7,17,15) 61.4081 -DE/DX = 0.0 ! ! D51 D(12,7,17,18) -170.7289 -DE/DX = 0.0 ! ! D52 D(12,7,17,20) -49.918 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) 0.0014 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) 119.6543 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) -124.0755 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) 124.0799 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -116.2672 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.003 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) -119.6532 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.0003 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 116.2699 -DE/DX = 0.0 ! ! D62 D(5,15,17,7) -0.0105 -DE/DX = 0.0 ! ! D63 D(5,15,17,18) -102.686 -DE/DX = 0.0 ! ! D64 D(5,15,17,20) 106.1711 -DE/DX = 0.0 ! ! D65 D(16,15,17,7) 102.6733 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0022 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) -151.1451 -DE/DX = 0.0 ! ! D68 D(19,15,17,7) -106.1889 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) 151.1357 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0073 -DE/DX = 0.0 ! ! D71 D(5,15,19,21) -111.1108 -DE/DX = 0.0 ! ! D72 D(5,15,19,22) 69.0577 -DE/DX = 0.0 ! ! D73 D(16,15,19,21) 153.6412 -DE/DX = 0.0 ! ! D74 D(16,15,19,22) -26.1904 -DE/DX = 0.0 ! ! D75 D(17,15,19,21) 0.5711 -DE/DX = 0.0 ! ! D76 D(17,15,19,22) -179.2605 -DE/DX = 0.0 ! ! D77 D(7,17,20,21) 111.1218 -DE/DX = 0.0 ! ! D78 D(7,17,20,23) -69.047 -DE/DX = 0.0 ! ! D79 D(15,17,20,21) -0.5588 -DE/DX = 0.0 ! ! D80 D(15,17,20,23) 179.2725 -DE/DX = 0.0 ! ! D81 D(18,17,20,21) -153.6342 -DE/DX = 0.0 ! ! D82 D(18,17,20,23) 26.197 -DE/DX = 0.0 ! ! D83 D(15,19,21,20) -0.9206 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) 178.9465 -DE/DX = 0.0 ! ! D85 D(17,20,21,19) 0.916 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) -178.9507 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RAM1|ZDO|C10H10O3|ETZ13|21-Jan-201 6|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Ti tle Card Required||0,1|C,2.3337612205,0.6990051954,-0.6509905146|H,2.9 393605626,1.2557054488,-1.3805145238|C,2.334191472,-0.6976874192,-0.65 12966041|H,2.9401007308,-1.2536929409,-1.3810951155|C,1.4004864727,1.3 556644099,0.1503358263|H,1.2410057634,2.4414809332,0.0477191868|C,1.40 13342067,-1.3552879849,0.1497277383|H,1.2424517485,-2.441136343,0.0465 391143|C,1.0007451099,0.7607887164,1.4563725365|H,-0.0089932215,1.1452 820131,1.7661946435|H,1.7305011908,1.1304158591,2.2303760953|C,1.00120 20605,-0.7612899833,1.456029905|H,1.731186961,-1.1308162951,2.22986534 12|H,-0.0083133772,-1.146557055,1.765623253|C,-0.266445865,0.705104259 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WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 14:12:55 2016.