Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10920. 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 20-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts minimum.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.28953 -0.37345 0.25637 O -5.16488 0.79338 0.25637 C -6.49127 0.39934 0.45326 C -6.47851 -1.04563 0.25639 H -3.71171 -0.37346 -0.6767 H -3.71192 -0.37367 1.18962 H -7.21089 1.07735 0.2565 H -7.21153 -1.82289 0.2565 O -5.16549 -1.53981 0.2563 C -6.62228 -1.45265 2.41362 C -7.77215 -0.76241 2.41366 C -7.7721 0.6993 2.41348 C -6.62218 1.38946 2.4135 C -5.27099 0.73978 2.41378 C -5.27105 -0.80306 2.41336 H -6.60535 -2.54132 2.41373 H -8.74212 -1.25489 2.41382 H -8.74204 1.19184 2.41332 H -6.60517 2.47813 2.41336 H -4.70498 1.10431 1.53018 H -4.70508 -1.16763 3.29698 H -4.70562 1.10385 3.29798 H -4.70569 -1.16717 1.52917 Add virtual bond connecting atoms H20 and O2 Dist= 2.63D+00. Add virtual bond connecting atoms H23 and H6 Dist= 2.49D+00. Add virtual bond connecting atoms H23 and O9 Dist= 2.65D+00. The following ModRedundant input section has been read: B 4 10 F B 3 13 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4587 estimate D2E/DX2 ! ! R2 R(1,5) 1.0975 estimate D2E/DX2 ! ! R3 R(1,6) 1.0975 estimate D2E/DX2 ! ! R4 R(1,9) 1.4587 estimate D2E/DX2 ! ! R5 R(2,3) 1.3976 estimate D2E/DX2 ! ! R6 R(2,20) 1.3895 estimate D2E/DX2 ! ! R7 R(3,4) 1.4584 estimate D2E/DX2 ! ! R8 R(3,7) 1.0081 estimate D2E/DX2 ! ! R9 R(3,13) 2.2 Frozen ! ! R10 R(4,8) 1.0684 estimate D2E/DX2 ! ! R11 R(4,9) 1.4029 estimate D2E/DX2 ! ! R12 R(4,10) 2.2 Frozen ! ! R13 R(6,23) 1.3162 estimate D2E/DX2 ! ! R14 R(9,23) 1.4037 estimate D2E/DX2 ! ! R15 R(10,11) 1.3411 estimate D2E/DX2 ! ! R16 R(10,15) 1.4993 estimate D2E/DX2 ! ! R17 R(10,16) 1.0888 estimate D2E/DX2 ! ! R18 R(11,12) 1.4617 estimate D2E/DX2 ! ! R19 R(11,17) 1.0878 estimate D2E/DX2 ! ! R20 R(12,13) 1.3411 estimate D2E/DX2 ! ! R21 R(12,18) 1.0878 estimate D2E/DX2 ! ! R22 R(13,14) 1.4993 estimate D2E/DX2 ! ! R23 R(13,19) 1.0888 estimate D2E/DX2 ! ! R24 R(14,15) 1.5428 estimate D2E/DX2 ! ! R25 R(14,20) 1.1109 estimate D2E/DX2 ! ! R26 R(14,22) 1.1109 estimate D2E/DX2 ! ! R27 R(15,21) 1.1109 estimate D2E/DX2 ! ! R28 R(15,23) 1.1109 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.4184 estimate D2E/DX2 ! ! A2 A(2,1,6) 108.42 estimate D2E/DX2 ! ! A3 A(2,1,9) 106.2156 estimate D2E/DX2 ! ! A4 A(5,1,6) 116.4769 estimate D2E/DX2 ! ! A5 A(5,1,9) 108.4285 estimate D2E/DX2 ! ! A6 A(6,1,9) 108.4168 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.1202 estimate D2E/DX2 ! ! A8 A(1,2,20) 88.8757 estimate D2E/DX2 ! ! A9 A(3,2,20) 104.362 estimate D2E/DX2 ! ! A10 A(2,3,4) 104.5969 estimate D2E/DX2 ! ! A11 A(2,3,7) 117.4095 estimate D2E/DX2 ! ! A12 A(4,3,7) 130.2613 estimate D2E/DX2 ! ! A13 A(3,4,8) 135.6267 estimate D2E/DX2 ! ! A14 A(3,4,9) 110.9287 estimate D2E/DX2 ! ! A15 A(8,4,9) 112.6977 estimate D2E/DX2 ! ! A16 A(1,6,23) 79.7546 estimate D2E/DX2 ! ! A17 A(1,9,4) 106.2827 estimate D2E/DX2 ! ! A18 A(1,9,23) 65.8571 estimate D2E/DX2 ! ! A19 A(4,9,23) 102.2982 estimate D2E/DX2 ! ! A20 A(11,10,15) 123.3489 estimate D2E/DX2 ! ! A21 A(11,10,16) 121.8671 estimate D2E/DX2 ! ! A22 A(15,10,16) 114.784 estimate D2E/DX2 ! ! A23 A(10,11,12) 120.9738 estimate D2E/DX2 ! ! A24 A(10,11,17) 122.1062 estimate D2E/DX2 ! ! A25 A(12,11,17) 116.9201 estimate D2E/DX2 ! ! A26 A(11,12,13) 120.9737 estimate D2E/DX2 ! ! A27 A(11,12,18) 116.92 estimate D2E/DX2 ! ! A28 A(13,12,18) 122.1063 estimate D2E/DX2 ! ! A29 A(12,13,14) 123.3488 estimate D2E/DX2 ! ! A30 A(12,13,19) 121.8672 estimate D2E/DX2 ! ! A31 A(14,13,19) 114.7841 estimate D2E/DX2 ! ! A32 A(13,14,15) 115.6775 estimate D2E/DX2 ! ! A33 A(13,14,20) 108.4728 estimate D2E/DX2 ! ! A34 A(13,14,22) 108.4699 estimate D2E/DX2 ! ! A35 A(15,14,20) 109.1448 estimate D2E/DX2 ! ! A36 A(15,14,22) 109.1456 estimate D2E/DX2 ! ! A37 A(20,14,22) 105.4418 estimate D2E/DX2 ! ! A38 A(10,15,14) 115.6774 estimate D2E/DX2 ! ! A39 A(10,15,21) 108.4723 estimate D2E/DX2 ! ! A40 A(10,15,23) 108.4701 estimate D2E/DX2 ! ! A41 A(14,15,21) 109.1446 estimate D2E/DX2 ! ! A42 A(14,15,23) 109.1458 estimate D2E/DX2 ! ! A43 A(21,15,23) 105.4421 estimate D2E/DX2 ! ! A44 A(2,20,14) 119.1511 estimate D2E/DX2 ! ! A45 A(6,23,9) 99.9867 estimate D2E/DX2 ! ! A46 A(6,23,15) 113.0776 estimate D2E/DX2 ! ! A47 A(9,23,15) 129.945 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 124.9811 estimate D2E/DX2 ! ! D2 D(5,1,2,20) -130.125 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -107.7042 estimate D2E/DX2 ! ! D4 D(6,1,2,20) -2.8104 estimate D2E/DX2 ! ! D5 D(9,1,2,3) 8.632 estimate D2E/DX2 ! ! D6 D(9,1,2,20) 113.5259 estimate D2E/DX2 ! ! D7 D(2,1,6,23) 95.2461 estimate D2E/DX2 ! ! D8 D(5,1,6,23) -142.2118 estimate D2E/DX2 ! ! D9 D(9,1,6,23) -19.659 estimate D2E/DX2 ! ! D10 D(2,1,9,4) -0.0057 estimate D2E/DX2 ! ! D11 D(2,1,9,23) -96.4506 estimate D2E/DX2 ! ! D12 D(5,1,9,4) -116.348 estimate D2E/DX2 ! ! D13 D(5,1,9,23) 147.207 estimate D2E/DX2 ! ! D14 D(6,1,9,4) 116.3327 estimate D2E/DX2 ! ! D15 D(6,1,9,23) 19.8878 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -13.2393 estimate D2E/DX2 ! ! D17 D(1,2,3,7) -165.7784 estimate D2E/DX2 ! ! D18 D(20,2,3,4) -107.3815 estimate D2E/DX2 ! ! D19 D(20,2,3,7) 100.0794 estimate D2E/DX2 ! ! D20 D(1,2,20,14) -93.4685 estimate D2E/DX2 ! ! D21 D(3,2,20,14) 17.0269 estimate D2E/DX2 ! ! D22 D(2,3,4,8) -177.5038 estimate D2E/DX2 ! ! D23 D(2,3,4,9) 13.4924 estimate D2E/DX2 ! ! D24 D(7,3,4,8) -29.9467 estimate D2E/DX2 ! ! D25 D(7,3,4,9) 161.0495 estimate D2E/DX2 ! ! D26 D(3,4,9,1) -8.3045 estimate D2E/DX2 ! ! D27 D(3,4,9,23) 59.8295 estimate D2E/DX2 ! ! D28 D(8,4,9,1) -179.9909 estimate D2E/DX2 ! ! D29 D(8,4,9,23) -111.8568 estimate D2E/DX2 ! ! D30 D(1,6,23,9) 19.6809 estimate D2E/DX2 ! ! D31 D(1,6,23,15) -121.9164 estimate D2E/DX2 ! ! D32 D(1,9,23,6) -15.8588 estimate D2E/DX2 ! ! D33 D(1,9,23,15) 115.9473 estimate D2E/DX2 ! ! D34 D(4,9,23,6) -118.3774 estimate D2E/DX2 ! ! D35 D(4,9,23,15) 13.4287 estimate D2E/DX2 ! ! D36 D(15,10,11,12) -0.0012 estimate D2E/DX2 ! ! D37 D(15,10,11,17) 179.9981 estimate D2E/DX2 ! ! D38 D(16,10,11,12) -179.9982 estimate D2E/DX2 ! ! D39 D(16,10,11,17) 0.0011 estimate D2E/DX2 ! ! D40 D(11,10,15,14) 0.0263 estimate D2E/DX2 ! ! D41 D(11,10,15,21) 123.0007 estimate D2E/DX2 ! ! D42 D(11,10,15,23) -122.9479 estimate D2E/DX2 ! ! D43 D(16,10,15,14) -179.9765 estimate D2E/DX2 ! ! D44 D(16,10,15,21) -57.0021 estimate D2E/DX2 ! ! D45 D(16,10,15,23) 57.0492 estimate D2E/DX2 ! ! D46 D(10,11,12,13) -0.0118 estimate D2E/DX2 ! ! D47 D(10,11,12,18) 179.988 estimate D2E/DX2 ! ! D48 D(17,11,12,13) 179.9888 estimate D2E/DX2 ! ! D49 D(17,11,12,18) -0.0114 estimate D2E/DX2 ! ! D50 D(11,12,13,14) -0.0031 estimate D2E/DX2 ! ! D51 D(11,12,13,19) -180.0 estimate D2E/DX2 ! ! D52 D(18,12,13,14) 179.9972 estimate D2E/DX2 ! ! D53 D(18,12,13,19) 0.0003 estimate D2E/DX2 ! ! D54 D(12,13,14,15) 0.028 estimate D2E/DX2 ! ! D55 D(12,13,14,20) 123.0032 estimate D2E/DX2 ! ! D56 D(12,13,14,22) -122.9458 estimate D2E/DX2 ! ! D57 D(19,13,14,15) -179.9749 estimate D2E/DX2 ! ! D58 D(19,13,14,20) -56.9997 estimate D2E/DX2 ! ! D59 D(19,13,14,22) 57.0514 estimate D2E/DX2 ! ! D60 D(13,14,15,10) -0.0376 estimate D2E/DX2 ! ! D61 D(13,14,15,21) -122.6567 estimate D2E/DX2 ! ! D62 D(13,14,15,23) 122.5796 estimate D2E/DX2 ! ! D63 D(20,14,15,10) -122.6575 estimate D2E/DX2 ! ! D64 D(20,14,15,21) 114.7234 estimate D2E/DX2 ! ! D65 D(20,14,15,23) -0.0404 estimate D2E/DX2 ! ! D66 D(22,14,15,10) 122.5791 estimate D2E/DX2 ! ! D67 D(22,14,15,21) -0.04 estimate D2E/DX2 ! ! D68 D(22,14,15,23) -114.8038 estimate D2E/DX2 ! ! D69 D(13,14,20,2) -64.5595 estimate D2E/DX2 ! ! D70 D(15,14,20,2) 62.2792 estimate D2E/DX2 ! ! D71 D(22,14,20,2) 179.4129 estimate D2E/DX2 ! ! D72 D(10,15,23,6) 159.5349 estimate D2E/DX2 ! ! D73 D(10,15,23,9) 32.4714 estimate D2E/DX2 ! ! D74 D(14,15,23,6) 32.6974 estimate D2E/DX2 ! ! D75 D(14,15,23,9) -94.366 estimate D2E/DX2 ! ! D76 D(21,15,23,6) -84.4357 estimate D2E/DX2 ! ! D77 D(21,15,23,9) 148.5009 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.289533 -0.373449 0.256370 2 8 0 -5.164879 0.793377 0.256369 3 6 0 -6.491271 0.399343 0.453264 4 6 0 -6.478508 -1.045631 0.256388 5 1 0 -3.711710 -0.373458 -0.676700 6 1 0 -3.711922 -0.373668 1.189621 7 1 0 -7.210890 1.077346 0.256499 8 1 0 -7.211535 -1.822891 0.256500 9 8 0 -5.165495 -1.539806 0.256295 10 6 0 -6.622285 -1.452655 2.413622 11 6 0 -7.772147 -0.762412 2.413663 12 6 0 -7.772098 0.699297 2.413478 13 6 0 -6.622183 1.389464 2.413499 14 6 0 -5.270992 0.739775 2.413776 15 6 0 -5.271046 -0.803061 2.413362 16 1 0 -6.605346 -2.541317 2.413729 17 1 0 -8.742121 -1.254894 2.413823 18 1 0 -8.742039 1.191843 2.413320 19 1 0 -6.605168 2.478126 2.413363 20 1 0 -4.704982 1.104305 1.530177 21 1 0 -4.705085 -1.167626 3.296977 22 1 0 -4.705623 1.103846 3.297982 23 1 0 -4.705686 -1.167174 1.529171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.458668 0.000000 3 C 2.341714 1.397622 0.000000 4 C 2.289856 2.259994 1.458380 0.000000 5 H 1.097497 2.084184 3.098387 2.996271 0.000000 6 H 1.097539 2.084235 2.977339 2.996073 1.866321 7 H 3.261768 2.065623 1.008095 2.245755 3.901276 8 H 3.261745 3.321695 2.344317 1.068392 3.901345 9 O 1.458663 2.333183 2.357282 1.402930 2.084308 10 C 3.355615 3.438377 2.700012 2.200000 4.380206 11 C 4.115071 3.724546 2.614093 2.531314 5.117497 12 C 4.234638 3.385198 2.360705 3.061240 5.214092 13 C 3.633501 2.670630 2.200000 3.256295 4.596529 14 C 2.618574 2.160680 2.334220 3.049605 3.636165 15 C 2.408433 2.685611 2.603212 2.483816 3.487775 16 H 3.836253 4.224847 3.536088 2.628172 4.756416 17 H 5.025643 4.652600 3.412714 3.134049 5.969363 18 H 5.189160 4.196104 3.088014 3.844765 6.107586 19 H 4.259844 3.092804 2.859423 4.133455 5.104128 20 H 1.994728 1.389521 2.201714 3.064337 2.835609 21 H 3.169967 3.647224 3.705747 3.522087 4.172243 22 H 3.406896 3.091718 3.431805 4.124884 4.355272 23 H 1.556665 2.382151 2.607655 2.185783 2.546339 6 7 8 9 10 6 H 0.000000 7 H 3.901145 0.000000 8 H 3.901058 2.900237 0.000000 9 O 2.084190 3.321615 2.065531 0.000000 10 C 3.336556 3.376469 2.266598 2.604591 0.000000 11 C 4.258501 2.890169 2.468249 3.471774 1.341126 12 C 4.374256 2.260627 3.365742 4.057265 2.439870 13 C 3.616094 2.257575 3.913976 3.918685 2.842119 14 C 2.273546 2.920788 3.871280 3.140437 2.575411 15 C 2.028001 3.457019 3.075322 2.281857 1.499273 16 H 3.816942 4.256177 2.353134 2.780417 1.088794 17 H 5.251489 3.526763 2.705431 4.186688 2.129041 18 H 5.408359 2.647528 4.010354 4.990625 3.389207 19 H 4.242776 2.642186 4.849586 4.782194 3.930818 20 H 1.812885 2.811149 4.058761 2.970887 3.315806 21 H 2.461238 4.534696 3.994517 3.097780 2.130074 22 H 2.759652 3.940518 4.908768 4.056136 3.315326 23 H 1.316250 3.596333 2.885990 1.403742 2.130048 11 12 13 14 15 11 C 0.000000 12 C 1.461709 0.000000 13 C 2.439874 1.341132 0.000000 14 C 2.917592 2.501434 1.499271 0.000000 15 C 2.501431 2.917592 2.575410 1.542836 0.000000 16 H 2.127423 3.444255 3.930817 3.542043 2.191322 17 H 1.087836 2.181698 3.389213 4.003429 3.500359 18 H 2.181697 1.087836 2.129048 3.500362 4.003428 19 H 3.444260 2.127430 1.088795 2.191322 3.542043 20 H 3.697659 3.217367 2.130078 1.110854 2.176807 21 H 3.217345 3.697640 3.315797 2.176803 1.110853 22 H 3.697095 3.217029 2.130045 1.110860 2.176821 23 H 3.217039 3.697106 3.315327 2.176821 1.110857 16 17 18 19 20 16 H 0.000000 17 H 2.494131 0.000000 18 H 4.301388 2.446737 0.000000 19 H 5.019443 4.301396 2.494141 0.000000 20 H 4.205069 4.758691 4.133453 2.505615 0.000000 21 H 2.505623 4.133429 4.758670 4.205068 2.878064 22 H 4.204529 4.758015 4.133162 2.505887 1.767805 23 H 2.505877 4.133172 4.758028 4.204526 2.271479 21 22 23 21 H 0.000000 22 H 2.271472 0.000000 23 H 1.767806 2.878580 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.064358 -0.343109 0.145141 2 8 0 -1.139714 -1.170070 -0.622246 3 6 0 -0.122836 -0.378728 -1.163617 4 6 0 -0.594814 0.991041 -0.996754 5 1 0 -3.078289 -0.505799 -0.242125 6 1 0 -1.909335 -0.548196 1.212146 7 1 0 0.448063 -0.787553 -1.886937 8 1 0 -0.232253 1.961069 -1.259541 9 8 0 -1.686989 1.041174 -0.117633 10 6 0 0.767567 1.373234 0.687836 11 6 0 1.784445 1.085337 -0.137811 12 6 0 2.127412 -0.299866 -0.454322 13 6 0 1.434568 -1.320136 0.072605 14 6 0 0.277738 -1.134797 1.008130 15 6 0 -0.084644 0.327302 1.341732 16 1 0 0.499491 2.399510 0.933530 17 1 0 2.390035 1.860957 -0.601558 18 1 0 2.964002 -0.457713 -1.131514 19 1 0 1.677384 -2.357224 -0.153142 20 1 0 -0.610857 -1.640311 0.573560 21 1 0 -0.037572 0.472333 2.442071 22 1 0 0.496658 -1.680084 1.950863 23 1 0 -1.144167 0.512508 1.064038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9961348 1.3375231 1.1577976 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 398.0502378613 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.202828224458 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 1.0053 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.24517 -1.10250 -1.07564 -1.00812 -0.96001 Alpha occ. eigenvalues -- -0.92426 -0.87623 -0.82161 -0.78868 -0.76243 Alpha occ. eigenvalues -- -0.70359 -0.66476 -0.62961 -0.60085 -0.58717 Alpha occ. eigenvalues -- -0.57842 -0.54043 -0.53348 -0.51465 -0.50608 Alpha occ. eigenvalues -- -0.50144 -0.48859 -0.46135 -0.42820 -0.42419 Alpha occ. eigenvalues -- -0.41267 -0.39835 -0.36323 -0.31410 -0.29094 Alpha virt. eigenvalues -- 0.02172 0.02372 0.04100 0.06752 0.08476 Alpha virt. eigenvalues -- 0.10756 0.14949 0.15413 0.15679 0.15972 Alpha virt. eigenvalues -- 0.16324 0.17177 0.17828 0.18716 0.21052 Alpha virt. eigenvalues -- 0.21171 0.21594 0.22022 0.22313 0.22575 Alpha virt. eigenvalues -- 0.22995 0.23468 0.23648 0.24349 0.24926 Alpha virt. eigenvalues -- 0.25361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.826722 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.403513 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.935973 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.077458 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862761 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840805 7 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834276 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.812627 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.386547 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.035355 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.241381 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.183438 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 4.077141 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.341799 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.389437 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.873979 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857978 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861161 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.871227 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.779926 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.864395 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.870706 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.771395 Mulliken charges: 1 1 C 0.173278 2 O -0.403513 3 C 0.064027 4 C -0.077458 5 H 0.137239 6 H 0.159195 7 H 0.165724 8 H 0.187373 9 O -0.386547 10 C -0.035355 11 C -0.241381 12 C -0.183438 13 C -0.077141 14 C -0.341799 15 C -0.389437 16 H 0.126021 17 H 0.142022 18 H 0.138839 19 H 0.128773 20 H 0.220074 21 H 0.135605 22 H 0.129294 23 H 0.228605 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.469711 2 O -0.403513 3 C 0.229751 4 C 0.109914 9 O -0.386547 10 C 0.090666 11 C -0.099358 12 C -0.044598 13 C 0.051632 14 C 0.007568 15 C -0.025227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9028 Y= -0.5200 Z= 0.2774 Tot= 1.0782 N-N= 3.980502378613D+02 E-N=-7.187383302464D+02 KE=-3.794298290274D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027854208 0.022364579 -0.100257144 2 8 -0.000754855 0.005923690 -0.095385410 3 6 0.014137780 -0.111896802 -0.090935658 4 6 -0.017953876 0.066022716 -0.011815912 5 1 -0.001086631 0.001327572 -0.002143143 6 1 0.032544183 0.007911862 -0.008919518 7 1 -0.017899310 0.022870740 -0.014741967 8 1 0.000154814 0.002479938 -0.010672593 9 8 -0.018080860 -0.021518490 -0.088436088 10 6 0.010166886 -0.007823644 0.017582644 11 6 -0.026200126 0.014741308 0.023051123 12 6 -0.023590825 -0.017577130 0.021626891 13 6 0.013640878 0.007196422 0.015900214 14 6 -0.009916581 0.002237191 0.093439742 15 6 -0.025352274 0.007437430 0.103350779 16 1 0.000358272 -0.001789611 0.003287376 17 1 0.000217469 0.000589871 0.001124101 18 1 -0.000244062 -0.000276835 0.000578351 19 1 0.000165377 0.000864137 0.000241013 20 1 0.031333135 0.040297006 0.046696358 21 1 -0.001148416 0.000209687 0.000872258 22 1 -0.000897992 -0.000164380 0.001094542 23 1 0.012552804 -0.041427257 0.094462039 ------------------------------------------------------------------- Cartesian Forces: Max 0.111896802 RMS 0.037459917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108571003 RMS 0.021411797 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01203 0.01282 0.01449 0.01473 0.01618 Eigenvalues --- 0.01680 0.01970 0.02025 0.02041 0.02107 Eigenvalues --- 0.02390 0.02455 0.03031 0.03233 0.03874 Eigenvalues --- 0.04880 0.05574 0.05678 0.06433 0.06543 Eigenvalues --- 0.06960 0.07418 0.08054 0.09033 0.09790 Eigenvalues --- 0.09987 0.12215 0.13103 0.15669 0.15708 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16312 Eigenvalues --- 0.18508 0.20242 0.22000 0.23774 0.26463 Eigenvalues --- 0.27366 0.29427 0.31094 0.31334 0.31911 Eigenvalues --- 0.32222 0.32509 0.32510 0.33960 0.34952 Eigenvalues --- 0.34952 0.35064 0.35064 0.35226 0.35821 Eigenvalues --- 0.37434 0.40510 0.44907 0.46293 0.53961 Eigenvalues --- 0.556671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.68249079D-01 EMin= 1.20263582D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.04815338 RMS(Int)= 0.00123804 Iteration 2 RMS(Cart)= 0.00161784 RMS(Int)= 0.00046339 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00046339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046339 Iteration 1 RMS(Cart)= 0.00008685 RMS(Int)= 0.00003281 Iteration 2 RMS(Cart)= 0.00002171 RMS(Int)= 0.00003597 Iteration 3 RMS(Cart)= 0.00000673 RMS(Int)= 0.00003806 Iteration 4 RMS(Cart)= 0.00000213 RMS(Int)= 0.00003881 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00003905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75648 0.01084 0.00000 0.01181 0.01145 2.76793 R2 2.07397 0.00125 0.00000 0.00119 0.00119 2.07516 R3 2.07405 0.04624 0.00000 0.05050 0.04979 2.12384 R4 2.75647 0.03245 0.00000 0.03544 0.03423 2.79070 R5 2.64112 0.01534 0.00000 0.01015 0.01037 2.65149 R6 2.62581 0.10857 0.00000 0.16217 0.16268 2.78850 R7 2.75594 -0.04684 0.00000 -0.04491 -0.04497 2.71097 R8 1.90502 0.03104 0.00000 0.02379 0.02379 1.92882 R9 4.15740 0.07897 0.00000 0.00000 0.00000 4.15740 R10 2.01897 -0.00191 0.00000 -0.00170 -0.00170 2.01726 R11 2.65115 0.02175 0.00000 0.01709 0.01690 2.66805 R12 4.15740 0.08261 0.00000 0.00000 0.00000 4.15740 R13 2.48735 0.04329 0.00000 0.07362 0.07524 2.56259 R14 2.65269 0.09054 0.00000 0.12792 0.12776 2.78045 R15 2.53436 0.01641 0.00000 0.01017 0.01025 2.54461 R16 2.83322 0.00449 0.00000 0.00392 0.00391 2.83713 R17 2.05752 0.00180 0.00000 0.00168 0.00168 2.05920 R18 2.76223 -0.01949 0.00000 -0.01841 -0.01845 2.74378 R19 2.05571 -0.00046 0.00000 -0.00043 -0.00043 2.05528 R20 2.53437 0.02332 0.00000 0.01528 0.01517 2.54954 R21 2.05571 0.00009 0.00000 0.00009 0.00009 2.05580 R22 2.83321 -0.00247 0.00000 -0.00236 -0.00235 2.83086 R23 2.05752 0.00087 0.00000 0.00081 0.00081 2.05833 R24 2.91554 0.00520 0.00000 0.00712 0.00700 2.92253 R25 2.09921 0.07778 0.00000 0.07602 0.07550 2.17471 R26 2.09922 0.00036 0.00000 0.00035 0.00035 2.09957 R27 2.09921 0.00004 0.00000 0.00004 0.00004 2.09925 R28 2.09922 0.06734 0.00000 0.06263 0.06249 2.16170 A1 1.89226 0.00356 0.00000 0.00522 0.00537 1.89763 A2 1.89229 0.00408 0.00000 0.00015 -0.00054 1.89175 A3 1.85381 -0.01067 0.00000 -0.01564 -0.01554 1.83827 A4 2.03291 0.00126 0.00000 0.00234 0.00306 2.03597 A5 1.89243 0.01300 0.00000 0.02098 0.02105 1.91348 A6 1.89223 -0.01252 0.00000 -0.01499 -0.01559 1.87664 A7 1.92196 -0.00376 0.00000 0.00197 0.00156 1.92352 A8 1.55117 0.01699 0.00000 0.03332 0.03370 1.58487 A9 1.82146 -0.02302 0.00000 -0.04984 -0.04984 1.77162 A10 1.82556 0.01769 0.00000 0.01848 0.01844 1.84400 A11 2.04918 -0.01293 0.00000 -0.01451 -0.01452 2.03466 A12 2.27349 -0.00221 0.00000 0.00178 0.00197 2.27546 A13 2.36713 -0.00013 0.00000 0.00174 0.00166 2.36879 A14 1.93607 0.00471 0.00000 0.00561 0.00468 1.94075 A15 1.96695 -0.00167 0.00000 0.00013 0.00006 1.96701 A16 1.39198 0.02992 0.00000 0.04925 0.04893 1.44091 A17 1.85498 -0.00376 0.00000 0.00005 0.00052 1.85550 A18 1.14942 0.01899 0.00000 0.03508 0.03478 1.18420 A19 1.78544 -0.00711 0.00000 -0.01631 -0.01665 1.76879 A20 2.15284 0.01207 0.00000 0.01541 0.01535 2.16819 A21 2.12698 -0.00570 0.00000 -0.00720 -0.00736 2.11962 A22 2.00336 -0.00638 0.00000 -0.00820 -0.00834 1.99501 A23 2.11139 -0.01271 0.00000 -0.01653 -0.01662 2.09477 A24 2.13115 0.00679 0.00000 0.00891 0.00891 2.14006 A25 2.04064 0.00592 0.00000 0.00762 0.00762 2.04826 A26 2.11139 -0.00465 0.00000 -0.00531 -0.00560 2.10579 A27 2.04064 0.00196 0.00000 0.00211 0.00221 2.04285 A28 2.13116 0.00269 0.00000 0.00320 0.00330 2.13446 A29 2.15284 0.02207 0.00000 0.03016 0.02980 2.18264 A30 2.12698 -0.01088 0.00000 -0.01485 -0.01480 2.11218 A31 2.00336 -0.01119 0.00000 -0.01531 -0.01528 1.98808 A32 2.01895 -0.02130 0.00000 -0.03034 -0.02979 1.98916 A33 1.89321 0.00331 0.00000 -0.00523 -0.00563 1.88758 A34 1.89316 0.01030 0.00000 0.01978 0.01986 1.91301 A35 1.90494 0.00246 0.00000 0.00694 0.00619 1.91113 A36 1.90495 0.00862 0.00000 0.01246 0.01233 1.91728 A37 1.84031 -0.00181 0.00000 -0.00125 -0.00083 1.83948 A38 2.01895 0.00452 0.00000 0.00662 0.00575 2.02470 A39 1.89320 0.00226 0.00000 0.00971 0.01014 1.90333 A40 1.89316 -0.01596 0.00000 -0.04246 -0.04272 1.85044 A41 1.90493 0.00337 0.00000 0.00763 0.00763 1.91256 A42 1.90495 -0.00256 0.00000 -0.00022 0.00014 1.90509 A43 1.84031 0.00886 0.00000 0.02008 0.01982 1.86013 A44 2.07958 0.01076 0.00000 0.01384 0.01321 2.09279 A45 1.74510 -0.03507 0.00000 -0.06512 -0.06389 1.68120 A46 1.97358 0.03562 0.00000 0.06481 0.06428 2.03785 A47 2.26797 -0.00691 0.00000 -0.01772 -0.01808 2.24989 D1 2.18133 -0.00142 0.00000 -0.00511 -0.00474 2.17659 D2 -2.27111 -0.01994 0.00000 -0.04571 -0.04517 -2.31628 D3 -1.87979 0.00529 0.00000 0.00143 0.00237 -1.87742 D4 -0.04905 -0.01323 0.00000 -0.03918 -0.03806 -0.08711 D5 0.15066 -0.01277 0.00000 -0.02398 -0.02373 0.12693 D6 1.98140 -0.03129 0.00000 -0.06459 -0.06416 1.91724 D7 1.66236 -0.01912 0.00000 -0.02664 -0.02632 1.63604 D8 -2.48206 -0.01023 0.00000 -0.01794 -0.01742 -2.49949 D9 -0.34311 -0.00217 0.00000 -0.00050 0.00007 -0.34305 D10 -0.00010 0.00012 0.00000 -0.00327 -0.00326 -0.00336 D11 -1.68338 0.00191 0.00000 0.00653 0.00690 -1.67648 D12 -2.03066 -0.00488 0.00000 -0.01154 -0.01160 -2.04226 D13 2.56925 -0.00309 0.00000 -0.00174 -0.00145 2.56780 D14 2.03039 -0.00677 0.00000 -0.01849 -0.01896 2.01143 D15 0.34711 -0.00498 0.00000 -0.00869 -0.00880 0.33830 D16 -0.23107 0.01351 0.00000 0.03421 0.03470 -0.19637 D17 -2.89338 0.00921 0.00000 0.02342 0.02359 -2.86979 D18 -1.87416 0.00474 0.00000 0.01616 0.01663 -1.85753 D19 1.74672 0.00044 0.00000 0.00537 0.00552 1.75223 D20 -1.63133 0.01117 0.00000 0.02140 0.02285 -1.60849 D21 0.29717 0.01008 0.00000 0.02857 0.02852 0.32569 D22 -3.09803 0.00752 0.00000 0.01694 0.01665 -3.08137 D23 0.23549 -0.01368 0.00000 -0.03771 -0.03816 0.19732 D24 -0.52267 0.00971 0.00000 0.02440 0.02460 -0.49807 D25 2.81084 -0.01149 0.00000 -0.03025 -0.03022 2.78062 D26 -0.14494 0.00830 0.00000 0.02533 0.02563 -0.11932 D27 1.04422 0.02615 0.00000 0.05841 0.05825 1.10247 D28 -3.14143 -0.00773 0.00000 -0.01602 -0.01586 3.12589 D29 -1.95227 0.01013 0.00000 0.01706 0.01676 -1.93551 D30 0.34350 -0.00655 0.00000 -0.01446 -0.01364 0.32985 D31 -2.12784 0.00547 0.00000 0.01561 0.01798 -2.10987 D32 -0.27679 0.00309 0.00000 0.01016 0.00972 -0.26707 D33 2.02366 0.00958 0.00000 0.01521 0.01651 2.04017 D34 -2.06607 0.00197 0.00000 -0.00094 -0.00143 -2.06751 D35 0.23437 0.00846 0.00000 0.00411 0.00536 0.23973 D36 -0.00002 0.01573 0.00000 0.03945 0.03917 0.03915 D37 3.14156 0.00971 0.00000 0.02382 0.02366 -3.11796 D38 -3.14156 0.00366 0.00000 0.00891 0.00856 -3.13301 D39 0.00002 -0.00236 0.00000 -0.00672 -0.00695 -0.00693 D40 0.00046 -0.01619 0.00000 -0.03925 -0.03945 -0.03900 D41 2.14677 -0.00675 0.00000 -0.01683 -0.01694 2.12983 D42 -2.14585 -0.00341 0.00000 -0.01012 -0.01071 -2.15656 D43 -3.14118 -0.00489 0.00000 -0.01068 -0.01080 3.13121 D44 -0.99487 0.00454 0.00000 0.01174 0.01172 -0.98315 D45 0.99570 0.00788 0.00000 0.01844 0.01795 1.01364 D46 -0.00021 0.00008 0.00000 -0.00077 -0.00083 -0.00103 D47 3.14138 -0.00585 0.00000 -0.01484 -0.01492 3.12646 D48 3.14140 0.00580 0.00000 0.01407 0.01388 -3.12791 D49 -0.00020 -0.00013 0.00000 0.00001 -0.00021 -0.00041 D50 -0.00005 -0.01455 0.00000 -0.03600 -0.03612 -0.03617 D51 -3.14159 -0.00462 0.00000 -0.00903 -0.00928 3.13231 D52 3.14154 -0.00830 0.00000 -0.02119 -0.02127 3.12027 D53 0.00000 0.00162 0.00000 0.00577 0.00557 0.00557 D54 0.00049 0.01261 0.00000 0.03252 0.03231 0.03280 D55 2.14681 0.00335 0.00000 0.01600 0.01560 2.16242 D56 -2.14581 0.00824 0.00000 0.02202 0.02195 -2.12386 D57 -3.14115 0.00333 0.00000 0.00730 0.00715 -3.13401 D58 -0.99483 -0.00594 0.00000 -0.00923 -0.00956 -1.00439 D59 0.99573 -0.00105 0.00000 -0.00320 -0.00321 0.99252 D60 -0.00066 0.00225 0.00000 0.00393 0.00421 0.00356 D61 -2.14076 -0.00666 0.00000 -0.01973 -0.01973 -2.16050 D62 2.13942 -0.01764 0.00000 -0.04764 -0.04773 2.09169 D63 -2.14078 0.01125 0.00000 0.02718 0.02774 -2.11303 D64 2.00230 0.00234 0.00000 0.00352 0.00379 2.00610 D65 -0.00070 -0.00864 0.00000 -0.02439 -0.02420 -0.02490 D66 2.13941 0.00739 0.00000 0.01814 0.01849 2.15790 D67 -0.00070 -0.00152 0.00000 -0.00552 -0.00546 -0.00616 D68 -2.00370 -0.01250 0.00000 -0.03343 -0.03345 -2.03715 D69 -1.12678 0.01489 0.00000 0.03312 0.03355 -1.09322 D70 1.08698 -0.00795 0.00000 -0.00388 -0.00333 1.08364 D71 3.13135 0.00235 0.00000 0.01338 0.01370 -3.13814 D72 2.78441 -0.01171 0.00000 -0.03358 -0.03343 2.75098 D73 0.56673 0.00887 0.00000 0.01218 0.01228 0.57902 D74 0.57068 -0.00473 0.00000 -0.01271 -0.01251 0.55817 D75 -1.64700 0.01585 0.00000 0.03305 0.03320 -1.61380 D76 -1.47368 -0.01212 0.00000 -0.03218 -0.03229 -1.50597 D77 2.59183 0.00846 0.00000 0.01358 0.01342 2.60525 Item Value Threshold Converged? Maximum Force 0.102402 0.000450 NO RMS Force 0.019222 0.000300 NO Maximum Displacement 0.168527 0.001800 NO RMS Displacement 0.048704 0.001200 NO Predicted change in Energy=-7.269973D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.274101 -0.394759 0.180652 2 8 0 -5.122997 0.798816 0.194110 3 6 0 -6.460491 0.439842 0.419863 4 6 0 -6.506498 -0.987500 0.283440 5 1 0 -3.716176 -0.419931 -0.764847 6 1 0 -3.665705 -0.407806 1.125538 7 1 0 -7.165146 1.147305 0.208299 8 1 0 -7.269349 -1.733710 0.311089 9 8 0 -5.207210 -1.538009 0.236796 10 6 0 -6.611907 -1.457539 2.430055 11 6 0 -7.782815 -0.792653 2.420288 12 6 0 -7.793718 0.659220 2.410468 13 6 0 -6.638290 1.355795 2.412202 14 6 0 -5.268980 0.750873 2.468224 15 6 0 -5.265294 -0.795615 2.480274 16 1 0 -6.576599 -2.546648 2.429562 17 1 0 -8.744832 -1.299790 2.405136 18 1 0 -8.766126 1.146469 2.388134 19 1 0 -6.639440 2.444901 2.396212 20 1 0 -4.672418 1.129367 1.559810 21 1 0 -4.715380 -1.159658 3.374202 22 1 0 -4.727183 1.136419 3.358300 23 1 0 -4.691881 -1.176704 1.566747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.464728 0.000000 3 C 2.352463 1.403110 0.000000 4 C 2.312034 2.261190 1.434585 0.000000 5 H 1.098127 2.093821 3.110308 3.034294 0.000000 6 H 1.123888 2.108837 3.004549 3.019153 1.891097 7 H 3.276715 2.071719 1.020686 2.235364 3.911347 8 H 3.283491 3.321777 2.321726 1.067490 3.938108 9 O 1.476775 2.338732 2.348643 1.411873 2.115791 10 C 3.413891 3.508196 2.768367 2.200001 4.435007 11 C 4.181550 3.816186 2.696161 2.496611 5.178954 12 C 4.297750 3.473396 2.405853 2.982091 5.279540 13 C 3.692376 2.743405 2.199999 3.168600 4.667504 14 C 2.745039 2.279299 2.390026 3.053960 3.772894 15 C 2.536022 2.790878 2.683308 2.530510 3.615482 16 H 3.871655 4.278122 3.601596 2.653619 4.786355 17 H 5.074923 4.733970 3.490822 3.099880 6.009187 18 H 5.237045 4.266965 3.112774 3.753595 6.156045 19 H 4.308967 3.139816 2.821035 4.032723 5.171559 20 H 2.093727 1.475608 2.229827 3.078002 2.952753 21 H 3.313390 3.756961 3.785754 3.576388 4.321727 22 H 3.556295 3.206672 3.481952 4.139053 4.521582 23 H 1.645368 2.443905 2.656416 2.230585 2.638377 6 7 8 9 10 6 H 0.000000 7 H 3.937738 0.000000 8 H 3.925252 2.884731 0.000000 9 O 2.107952 3.323437 2.072736 0.000000 10 C 3.388778 3.468066 2.235736 2.605770 0.000000 11 C 4.333023 3.006301 2.366000 3.457881 1.346549 12 C 4.453098 2.341554 3.226216 4.030223 2.424403 13 C 3.688097 2.275573 3.789189 3.892876 2.813514 14 C 2.390781 2.976552 3.850696 3.197197 2.584955 15 C 2.131758 3.542067 3.098648 2.363835 1.501343 16 H 3.840368 4.350366 2.372488 2.775032 1.089682 17 H 5.313242 3.648256 2.598147 4.156106 2.138896 18 H 5.479436 2.704592 3.853555 4.949804 3.379833 19 H 4.312267 2.597515 4.712251 4.751624 3.902683 20 H 1.888111 2.835594 4.062088 3.025106 3.348287 21 H 2.592989 4.620213 4.029262 3.198181 2.139383 22 H 2.914892 3.983251 4.897524 4.138452 3.338029 23 H 1.356064 3.655603 2.920663 1.471352 2.123834 11 12 13 14 15 11 C 0.000000 12 C 1.451948 0.000000 13 C 2.434304 1.349160 0.000000 14 C 2.950278 2.527061 1.498025 0.000000 15 C 2.518237 2.917935 2.553099 1.546538 0.000000 16 H 2.128742 3.429189 3.902969 3.547535 2.188198 17 H 1.087609 2.177698 3.389646 4.036180 3.516678 18 H 2.174426 1.087881 2.138242 3.520361 4.004497 19 H 3.433605 2.126315 1.089224 2.180155 3.520835 20 H 3.756216 3.269124 2.154645 1.150809 2.214567 21 H 3.233234 3.703143 3.309159 2.185725 1.110874 22 H 3.733373 3.244957 2.143725 1.111047 2.189349 23 H 3.229536 3.701875 3.304066 2.204826 1.143924 16 17 18 19 20 16 H 0.000000 17 H 2.501298 0.000000 18 H 4.293583 2.446411 0.000000 19 H 4.992056 4.295982 2.491743 0.000000 20 H 4.230302 4.816631 4.176704 2.509855 0.000000 21 H 2.506037 4.146711 4.764356 4.201347 2.921215 22 H 4.224675 4.794282 4.153839 2.508877 1.799338 23 H 2.484624 4.140587 4.761437 4.194880 2.306163 21 22 23 21 H 0.000000 22 H 2.296163 0.000000 23 H 1.807688 2.925995 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.134367 -0.240872 0.161519 2 8 0 -1.267906 -1.151436 -0.590507 3 6 0 -0.201586 -0.442590 -1.164282 4 6 0 -0.529931 0.945006 -1.006805 5 1 0 -3.161427 -0.340934 -0.214006 6 1 0 -1.978240 -0.428089 1.258652 7 1 0 0.319634 -0.919191 -1.901155 8 1 0 -0.091030 1.872448 -1.301342 9 8 0 -1.627449 1.114134 -0.134889 10 6 0 0.841021 1.355739 0.664061 11 6 0 1.829167 1.042972 -0.195555 12 6 0 2.110106 -0.347611 -0.504594 13 6 0 1.390051 -1.337408 0.062905 14 6 0 0.296408 -1.138830 1.067192 15 6 0 0.004053 0.344523 1.392729 16 1 0 0.605134 2.391591 0.906495 17 1 0 2.433862 1.797600 -0.693324 18 1 0 2.909085 -0.544563 -1.216162 19 1 0 1.590035 -2.382209 -0.171200 20 1 0 -0.657722 -1.638387 0.661681 21 1 0 0.103127 0.512198 2.486398 22 1 0 0.543155 -1.688449 2.000712 23 1 0 -1.082309 0.580832 1.123398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9620380 1.3009191 1.1421911 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 395.3775019576 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 0.010863 -0.011025 0.019477 Ang= 2.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.136065533012 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 1.0036 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 0.010318885 0.013251105 -0.063117119 2 8 0.007627046 0.003118759 -0.063280724 3 6 0.009857752 -0.093722734 -0.074778375 4 6 -0.004402624 0.052701969 -0.014915383 5 1 -0.003378392 0.000120842 0.000194479 6 1 0.015352500 0.005065909 -0.016192719 7 1 -0.012382610 0.019886822 -0.011125194 8 1 0.000023497 0.000459457 -0.013243691 9 8 -0.010509325 -0.004088562 -0.067708020 10 6 0.008246949 -0.006171289 0.020172575 11 6 -0.019022683 0.011029686 0.022036849 12 6 -0.015240539 -0.010009552 0.019495694 13 6 0.007858803 0.007117009 0.013151485 14 6 -0.001751264 -0.001358371 0.054557684 15 6 -0.011473894 0.005160803 0.065696596 16 1 0.000321743 -0.001555913 0.002370971 17 1 0.000729611 -0.000010414 0.000994511 18 1 0.000629627 0.000484640 0.000576939 19 1 -0.000448647 0.001536968 0.000032429 20 1 0.013430543 0.021703567 0.045144879 21 1 -0.001683642 0.000806912 -0.001368580 22 1 -0.002033608 -0.000962299 -0.000989239 23 1 0.007930273 -0.024565316 0.082293954 ------------------------------------------------------------------- Cartesian Forces: Max 0.093722734 RMS 0.027455847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072988529 RMS 0.014930619 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.68D-02 DEPred=-7.27D-02 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 5.0454D-01 1.0857D+00 Trust test= 9.18D-01 RLast= 3.62D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09103058 RMS(Int)= 0.01098031 Iteration 2 RMS(Cart)= 0.01544907 RMS(Int)= 0.00269716 Iteration 3 RMS(Cart)= 0.00016599 RMS(Int)= 0.00269488 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00269488 Iteration 1 RMS(Cart)= 0.00056236 RMS(Int)= 0.00020413 Iteration 2 RMS(Cart)= 0.00013791 RMS(Int)= 0.00022349 Iteration 3 RMS(Cart)= 0.00004314 RMS(Int)= 0.00023626 Iteration 4 RMS(Cart)= 0.00001377 RMS(Int)= 0.00024085 Iteration 5 RMS(Cart)= 0.00000439 RMS(Int)= 0.00024236 Iteration 6 RMS(Cart)= 0.00000140 RMS(Int)= 0.00024285 Iteration 7 RMS(Cart)= 0.00000045 RMS(Int)= 0.00024301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76793 -0.00194 0.02290 0.00000 0.02127 2.78921 R2 2.07516 -0.00189 0.00238 0.00000 0.00238 2.07754 R3 2.12384 0.02491 0.09959 0.00000 0.09681 2.22065 R4 2.79070 0.01367 0.06845 0.00000 0.06197 2.85267 R5 2.65149 0.01176 0.02074 0.00000 0.02215 2.67365 R6 2.78850 0.07272 0.32536 0.00000 0.32737 3.11587 R7 2.71097 -0.03689 -0.08993 0.00000 -0.08958 2.62139 R8 1.92882 0.02464 0.04759 0.00000 0.04759 1.97640 R9 4.15740 0.06690 0.00000 0.00000 0.00000 4.15740 R10 2.01726 -0.00068 -0.00341 0.00000 -0.00341 2.01385 R11 2.66805 0.00795 0.03380 0.00000 0.03246 2.70051 R12 4.15740 0.07299 0.00000 0.00000 0.00000 4.15740 R13 2.56259 0.02847 0.15047 0.00000 0.15871 2.72130 R14 2.78045 0.06568 0.25553 0.00000 0.25278 3.03323 R15 2.54461 0.01274 0.02050 0.00000 0.02096 2.56557 R16 2.83713 0.00241 0.00782 0.00000 0.00809 2.84521 R17 2.05920 0.00156 0.00336 0.00000 0.00336 2.06256 R18 2.74378 -0.01366 -0.03689 0.00000 -0.03724 2.70654 R19 2.05528 -0.00065 -0.00086 0.00000 -0.00086 2.05442 R20 2.54954 0.01204 0.03034 0.00000 0.02956 2.57910 R21 2.05580 -0.00036 0.00017 0.00000 0.00017 2.05597 R22 2.83086 -0.00167 -0.00471 0.00000 -0.00478 2.82608 R23 2.05833 0.00154 0.00162 0.00000 0.00162 2.05995 R24 2.92253 -0.00186 0.01399 0.00000 0.01341 2.93594 R25 2.17471 0.03571 0.15101 0.00000 0.14794 2.32266 R26 2.09957 -0.00212 0.00071 0.00000 0.00071 2.10028 R27 2.09925 -0.00220 0.00008 0.00000 0.00008 2.09933 R28 2.16170 0.03677 0.12498 0.00000 0.12375 2.28545 A1 1.89763 0.00301 0.01074 0.00000 0.01180 1.90943 A2 1.89175 0.00039 -0.00108 0.00000 -0.00511 1.88663 A3 1.83827 -0.00540 -0.03109 0.00000 -0.03083 1.80744 A4 2.03597 0.00122 0.00612 0.00000 0.01037 2.04634 A5 1.91348 0.00649 0.04209 0.00000 0.04227 1.95575 A6 1.87664 -0.00657 -0.03119 0.00000 -0.03476 1.84187 A7 1.92352 -0.00485 0.00312 0.00000 0.00082 1.92434 A8 1.58487 0.00970 0.06740 0.00000 0.06893 1.65380 A9 1.77162 -0.01323 -0.09969 0.00000 -0.09945 1.67217 A10 1.84400 0.01196 0.03688 0.00000 0.03662 1.88062 A11 2.03466 -0.01152 -0.02904 0.00000 -0.02913 2.00553 A12 2.27546 0.00104 0.00393 0.00000 0.00493 2.28039 A13 2.36879 0.00180 0.00332 0.00000 0.00291 2.37170 A14 1.94075 0.00123 0.00936 0.00000 0.00373 1.94448 A15 1.96701 -0.00138 0.00013 0.00000 -0.00026 1.96675 A16 1.44091 0.02221 0.09786 0.00000 0.09457 1.53548 A17 1.85550 -0.00067 0.00103 0.00000 0.00394 1.85944 A18 1.18420 0.01285 0.06955 0.00000 0.06755 1.25174 A19 1.76879 -0.00553 -0.03330 0.00000 -0.03573 1.73306 A20 2.16819 0.00868 0.03069 0.00000 0.03035 2.19854 A21 2.11962 -0.00407 -0.01473 0.00000 -0.01579 2.10383 A22 1.99501 -0.00485 -0.01669 0.00000 -0.01743 1.97758 A23 2.09477 -0.00836 -0.03324 0.00000 -0.03367 2.06110 A24 2.14006 0.00382 0.01781 0.00000 0.01767 2.15773 A25 2.04826 0.00446 0.01523 0.00000 0.01522 2.06348 A26 2.10579 -0.00469 -0.01120 0.00000 -0.01290 2.09289 A27 2.04285 0.00300 0.00442 0.00000 0.00496 2.04781 A28 2.13446 0.00163 0.00660 0.00000 0.00721 2.14166 A29 2.18264 0.01458 0.05960 0.00000 0.05787 2.24051 A30 2.11218 -0.00784 -0.02960 0.00000 -0.02941 2.08278 A31 1.98808 -0.00694 -0.03055 0.00000 -0.03054 1.95755 A32 1.98916 -0.01098 -0.05958 0.00000 -0.05665 1.93251 A33 1.88758 -0.00035 -0.01126 0.00000 -0.01388 1.87370 A34 1.91301 0.00567 0.03972 0.00000 0.04022 1.95324 A35 1.91113 0.00233 0.01238 0.00000 0.00817 1.91930 A36 1.91728 0.00575 0.02467 0.00000 0.02403 1.94131 A37 1.83948 -0.00183 -0.00166 0.00000 0.00075 1.84023 A38 2.02470 0.00000 0.01149 0.00000 0.00641 2.03111 A39 1.90333 0.00197 0.02027 0.00000 0.02316 1.92649 A40 1.85044 -0.00630 -0.08543 0.00000 -0.08725 1.76319 A41 1.91256 0.00361 0.01525 0.00000 0.01488 1.92744 A42 1.90509 -0.00410 0.00028 0.00000 0.00231 1.90740 A43 1.86013 0.00497 0.03964 0.00000 0.03818 1.89831 A44 2.09279 0.01120 0.02643 0.00000 0.02205 2.11485 A45 1.68120 -0.02813 -0.12779 0.00000 -0.11915 1.56205 A46 2.03785 0.02271 0.12856 0.00000 0.12405 2.16190 A47 2.24989 0.00153 -0.03616 0.00000 -0.03757 2.21231 D1 2.17659 -0.00213 -0.00949 0.00000 -0.00717 2.16942 D2 -2.31628 -0.01307 -0.09034 0.00000 -0.08730 -2.40358 D3 -1.87742 0.00173 0.00474 0.00000 0.01053 -1.86690 D4 -0.08711 -0.00921 -0.07612 0.00000 -0.06960 -0.15671 D5 0.12693 -0.00830 -0.04746 0.00000 -0.04554 0.08139 D6 1.91724 -0.01924 -0.12832 0.00000 -0.12566 1.79158 D7 1.63604 -0.01250 -0.05265 0.00000 -0.05124 1.58479 D8 -2.49949 -0.00729 -0.03485 0.00000 -0.03206 -2.53154 D9 -0.34305 -0.00314 0.00013 0.00000 0.00288 -0.34017 D10 -0.00336 0.00037 -0.00651 0.00000 -0.00671 -0.01006 D11 -1.67648 0.00300 0.01380 0.00000 0.01614 -1.66034 D12 -2.04226 -0.00340 -0.02321 0.00000 -0.02384 -2.06610 D13 2.56780 -0.00077 -0.00289 0.00000 -0.00099 2.56682 D14 2.01143 -0.00476 -0.03792 0.00000 -0.04065 1.97078 D15 0.33830 -0.00212 -0.01761 0.00000 -0.01780 0.32051 D16 -0.19637 0.00906 0.06939 0.00000 0.07205 -0.12432 D17 -2.86979 0.00568 0.04717 0.00000 0.04818 -2.82162 D18 -1.85753 0.00476 0.03325 0.00000 0.03571 -1.82182 D19 1.75223 0.00138 0.01103 0.00000 0.01183 1.76406 D20 -1.60849 0.00683 0.04569 0.00000 0.05408 -1.55440 D21 0.32569 0.00280 0.05704 0.00000 0.05648 0.38217 D22 -3.08137 0.00789 0.03331 0.00000 0.03168 -3.04969 D23 0.19732 -0.00897 -0.07633 0.00000 -0.07882 0.11850 D24 -0.49807 0.00791 0.04919 0.00000 0.05028 -0.44779 D25 2.78062 -0.00895 -0.06044 0.00000 -0.06023 2.72040 D26 -0.11932 0.00506 0.05125 0.00000 0.05302 -0.06629 D27 1.10247 0.01712 0.11649 0.00000 0.11517 1.21764 D28 3.12589 -0.00790 -0.03172 0.00000 -0.03053 3.09536 D29 -1.93551 0.00417 0.03352 0.00000 0.03161 -1.90389 D30 0.32985 -0.00375 -0.02729 0.00000 -0.02271 0.30715 D31 -2.10987 0.00238 0.03596 0.00000 0.04981 -2.06006 D32 -0.26707 0.00177 0.01944 0.00000 0.01676 -0.25031 D33 2.04017 0.00503 0.03302 0.00000 0.04050 2.08067 D34 -2.06751 -0.00098 -0.00286 0.00000 -0.00597 -2.07347 D35 0.23973 0.00228 0.01072 0.00000 0.01778 0.25751 D36 0.03915 0.01380 0.07834 0.00000 0.07669 0.11584 D37 -3.11796 0.00808 0.04733 0.00000 0.04639 -3.07157 D38 -3.13301 0.00352 0.01711 0.00000 0.01508 -3.11793 D39 -0.00693 -0.00220 -0.01390 0.00000 -0.01522 -0.02215 D40 -0.03900 -0.01320 -0.07891 0.00000 -0.07990 -0.11890 D41 2.12983 -0.00673 -0.03388 0.00000 -0.03454 2.09529 D42 -2.15656 -0.00325 -0.02143 0.00000 -0.02490 -2.18146 D43 3.13121 -0.00356 -0.02159 0.00000 -0.02209 3.10912 D44 -0.98315 0.00290 0.02344 0.00000 0.02328 -0.95988 D45 1.01364 0.00638 0.03589 0.00000 0.03292 1.04656 D46 -0.00103 -0.00106 -0.00166 0.00000 -0.00198 -0.00301 D47 3.12646 -0.00533 -0.02984 0.00000 -0.03022 3.09624 D48 -3.12791 0.00436 0.02776 0.00000 0.02660 -3.10131 D49 -0.00041 0.00009 -0.00042 0.00000 -0.00164 -0.00206 D50 -0.03617 -0.01234 -0.07224 0.00000 -0.07278 -0.10895 D51 3.13231 -0.00257 -0.01856 0.00000 -0.01984 3.11248 D52 3.12027 -0.00785 -0.04255 0.00000 -0.04293 3.07734 D53 0.00557 0.00192 0.01113 0.00000 0.01002 0.01559 D54 0.03280 0.01183 0.06461 0.00000 0.06345 0.09625 D55 2.16242 0.00725 0.03121 0.00000 0.02913 2.19154 D56 -2.12386 0.00785 0.04390 0.00000 0.04342 -2.08043 D57 -3.13401 0.00263 0.01429 0.00000 0.01352 -3.12049 D58 -1.00439 -0.00194 -0.01911 0.00000 -0.02080 -1.02519 D59 0.99252 -0.00135 -0.00642 0.00000 -0.00651 0.98602 D60 0.00356 0.00056 0.00843 0.00000 0.00996 0.01351 D61 -2.16050 -0.00508 -0.03947 0.00000 -0.03971 -2.20021 D62 2.09169 -0.01075 -0.09545 0.00000 -0.09628 1.99541 D63 -2.11303 0.00682 0.05548 0.00000 0.05874 -2.05430 D64 2.00610 0.00118 0.00759 0.00000 0.00907 2.01517 D65 -0.02490 -0.00450 -0.04840 0.00000 -0.04750 -0.07240 D66 2.15790 0.00447 0.03698 0.00000 0.03905 2.19695 D67 -0.00616 -0.00117 -0.01091 0.00000 -0.01061 -0.01677 D68 -2.03715 -0.00684 -0.06690 0.00000 -0.06718 -2.10434 D69 -1.09322 0.00741 0.06710 0.00000 0.06936 -1.02386 D70 1.08364 -0.00495 -0.00667 0.00000 -0.00382 1.07982 D71 -3.13814 0.00196 0.02741 0.00000 0.02918 -3.10895 D72 2.75098 -0.01165 -0.06686 0.00000 -0.06681 2.68417 D73 0.57902 0.00528 0.02457 0.00000 0.02440 0.60342 D74 0.55817 -0.00519 -0.02502 0.00000 -0.02435 0.53381 D75 -1.61380 0.01174 0.06640 0.00000 0.06686 -1.54694 D76 -1.50597 -0.01006 -0.06458 0.00000 -0.06566 -1.57163 D77 2.60525 0.00687 0.02684 0.00000 0.02555 2.63080 Item Value Threshold Converged? Maximum Force 0.067938 0.000450 NO RMS Force 0.012428 0.000300 NO Maximum Displacement 0.376115 0.001800 NO RMS Displacement 0.099535 0.001200 NO Predicted change in Energy=-4.989809D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.256380 -0.444832 0.028692 2 8 0 -5.041111 0.804470 0.073119 3 6 0 -6.396678 0.521411 0.363067 4 6 0 -6.553846 -0.856740 0.346644 5 1 0 -3.743990 -0.519978 -0.941082 6 1 0 -3.589007 -0.491224 0.994798 7 1 0 -7.067704 1.286677 0.122379 8 1 0 -7.371553 -1.534679 0.432906 9 8 0 -5.297814 -1.523376 0.204643 10 6 0 -6.584994 -1.465663 2.460466 11 6 0 -7.797603 -0.856169 2.424649 12 6 0 -7.832315 0.575364 2.395973 13 6 0 -6.666488 1.284851 2.408638 14 6 0 -5.270970 0.774538 2.577832 15 6 0 -5.254133 -0.778578 2.614157 16 1 0 -6.511400 -2.554636 2.460959 17 1 0 -8.740814 -1.394502 2.375115 18 1 0 -8.808619 1.050001 2.323618 19 1 0 -6.703093 2.373182 2.358928 20 1 0 -4.614106 1.179146 1.621013 21 1 0 -4.735620 -1.139569 3.527920 22 1 0 -4.778671 1.203489 3.477220 23 1 0 -4.665628 -1.194499 1.642900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.475985 0.000000 3 C 2.371984 1.414834 0.000000 4 C 2.355655 2.263361 1.387181 0.000000 5 H 1.099387 2.113123 3.134015 3.109170 0.000000 6 H 1.175116 2.153351 3.050824 3.056791 1.942287 7 H 3.303097 2.083754 1.045868 2.215532 3.929635 8 H 3.324975 3.321449 2.276568 1.065686 4.009573 9 O 1.509570 2.345648 2.326748 1.429050 2.175745 10 C 3.518247 3.638201 2.895342 2.200001 4.531683 11 C 4.295354 3.985683 2.847883 2.421785 5.279484 12 C 4.408190 3.638539 2.489312 2.808053 5.389816 13 C 3.803231 2.885700 2.199999 2.975050 4.797815 14 C 3.002394 2.515416 2.497293 3.047136 4.048481 15 C 2.791330 3.001382 2.839504 2.614762 3.871322 16 H 3.930943 4.375743 3.725101 2.712007 4.834488 17 H 5.149537 4.880827 3.635111 3.030959 6.060545 18 H 5.312635 4.395355 3.152876 3.553603 6.226842 19 H 4.399729 3.232332 2.739783 3.808407 5.293084 20 H 2.302337 1.648845 2.278728 3.087302 3.195067 21 H 3.599573 3.975961 3.941353 3.675113 4.619438 22 H 3.857732 3.437441 3.575070 4.146842 4.854101 23 H 1.826240 2.569256 2.752972 2.315109 2.825130 6 7 8 9 10 6 H 0.000000 7 H 4.002922 0.000000 8 H 3.963858 2.854610 0.000000 9 O 2.147022 3.322000 2.086294 0.000000 10 C 3.474716 3.643492 2.175876 2.597864 0.000000 11 C 4.459814 3.228775 2.146843 3.409184 1.357640 12 C 4.594189 2.501965 2.918598 3.953522 2.392856 13 C 3.824170 2.321197 3.514311 3.823219 2.752209 14 C 2.633847 3.085415 3.787563 3.303507 2.599795 15 C 2.340415 3.709889 3.132573 2.522377 1.505622 16 H 3.866223 4.531459 2.427586 2.761747 1.091457 17 H 5.409465 3.881087 2.380483 4.072076 2.158683 18 H 5.602275 2.816425 3.510060 4.841289 3.360328 19 H 4.445583 2.513083 4.407695 4.668932 3.842004 20 H 2.057452 2.877083 4.047215 3.126849 3.403541 21 H 2.855133 4.787796 4.084527 3.392276 2.160088 22 H 3.232611 4.062210 4.846488 4.291277 3.379492 23 H 1.440050 3.773353 2.983595 1.605118 2.103785 11 12 13 14 15 11 C 0.000000 12 C 1.432241 0.000000 13 C 2.421497 1.364803 0.000000 14 C 3.011070 2.575506 1.495498 0.000000 15 C 2.551700 2.920238 2.508929 1.553632 0.000000 16 H 2.130828 3.397932 3.842975 3.554677 2.181415 17 H 1.087154 2.169373 3.388641 4.097029 3.548726 18 H 2.160057 1.087972 2.156643 3.557451 4.007803 19 H 3.410423 2.123362 1.090081 2.157442 3.478250 20 H 3.863028 3.364816 2.200863 1.229097 2.286624 21 H 3.266995 3.716425 3.295278 2.202969 1.110915 22 H 3.803163 3.299755 2.170793 1.111421 2.213488 23 H 3.245746 3.705056 3.276732 2.262221 1.209408 16 17 18 19 20 16 H 0.000000 17 H 2.514671 0.000000 18 H 4.276621 2.445986 0.000000 19 H 4.932601 4.283459 2.487024 0.000000 20 H 4.271576 4.921591 4.254911 2.516766 0.000000 21 H 2.508828 4.175588 4.778481 4.192483 3.004580 22 H 4.261296 4.864440 4.194620 2.514391 1.863647 23 H 2.434352 4.145273 4.760833 4.170409 2.374304 21 22 23 21 H 0.000000 22 H 2.344001 0.000000 23 H 1.887119 3.021234 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.252994 -0.038670 0.193833 2 8 0 -1.507781 -1.100781 -0.509808 3 6 0 -0.363847 -0.559689 -1.142570 4 6 0 -0.424274 0.820498 -1.017251 5 1 0 -3.292446 -0.023472 -0.163883 6 1 0 -2.083319 -0.177239 1.348349 7 1 0 0.047877 -1.158208 -1.894965 8 1 0 0.145493 1.646958 -1.375046 9 8 0 -1.507775 1.220983 -0.175930 10 6 0 0.965184 1.319654 0.613777 11 6 0 1.889497 0.974721 -0.318882 12 6 0 2.064254 -0.416042 -0.613075 13 6 0 1.313881 -1.349647 0.041150 14 6 0 0.359846 -1.145699 1.174612 15 6 0 0.188850 0.367211 1.483866 16 1 0 0.783618 2.368954 0.853114 17 1 0 2.474058 1.697084 -0.883139 18 1 0 2.776919 -0.675928 -1.392980 19 1 0 1.435128 -2.403532 -0.209650 20 1 0 -0.718538 -1.629752 0.837774 21 1 0 0.393334 0.569270 2.556942 22 1 0 0.666852 -1.709705 2.081752 23 1 0 -0.946913 0.699943 1.234869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9124154 1.2336163 1.1141210 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.9293405838 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998961 0.021191 -0.023386 0.032880 Ang= 5.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.750766091179E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012727010 0.003867884 -0.005074845 2 8 0.015159502 -0.003652791 -0.024725416 3 6 0.005222855 -0.048661693 -0.051399054 4 6 0.017484455 0.014889049 -0.028147644 5 1 -0.007179041 -0.001515882 0.004537161 6 1 -0.010193618 0.002622283 -0.029266472 7 1 -0.002703634 0.013330682 -0.004492144 8 1 -0.001118691 -0.003948618 -0.019872594 9 8 0.003348064 0.018114591 -0.041620457 10 6 0.003613420 -0.005507270 0.029544505 11 6 -0.006002900 0.001017214 0.024612760 12 6 -0.001253242 0.008067182 0.016981823 13 6 -0.003685325 0.011669838 0.010187851 14 6 0.011458753 -0.007956592 0.000643367 15 6 0.006751305 -0.000170759 0.009061163 16 1 0.000254409 -0.001098310 0.000307914 17 1 0.001621785 -0.001259676 0.001055269 18 1 0.002211019 0.002083862 0.000778091 19 1 -0.001722966 0.002950992 -0.000041588 20 1 -0.013439492 -0.004227964 0.048738973 21 1 -0.002601857 0.001480805 -0.005434381 22 1 -0.004044856 -0.002509212 -0.004603704 23 1 -0.000452936 0.000414385 0.068229420 ------------------------------------------------------------------- Cartesian Forces: Max 0.068229420 RMS 0.017435138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064060506 RMS 0.010031466 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01237 0.01302 0.01424 0.01465 0.01686 Eigenvalues --- 0.01799 0.01922 0.02010 0.02037 0.02123 Eigenvalues --- 0.02392 0.02551 0.02997 0.03277 0.03786 Eigenvalues --- 0.04811 0.05655 0.05782 0.06402 0.06617 Eigenvalues --- 0.06794 0.07589 0.07947 0.09005 0.09870 Eigenvalues --- 0.10191 0.11680 0.13551 0.15751 0.15920 Eigenvalues --- 0.15962 0.15981 0.15985 0.15992 0.16772 Eigenvalues --- 0.18544 0.20439 0.21909 0.24417 0.27394 Eigenvalues --- 0.28470 0.29859 0.31098 0.31877 0.32241 Eigenvalues --- 0.32510 0.32626 0.33394 0.34251 0.34952 Eigenvalues --- 0.34975 0.35064 0.35068 0.35716 0.36001 Eigenvalues --- 0.37446 0.41408 0.44795 0.46076 0.53735 Eigenvalues --- 0.556961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.58982583D-02 EMin= 1.23708327D-02 Quartic linear search produced a step of 0.33807. Iteration 1 RMS(Cart)= 0.08213372 RMS(Int)= 0.00430162 Iteration 2 RMS(Cart)= 0.00463385 RMS(Int)= 0.00234574 Iteration 3 RMS(Cart)= 0.00001401 RMS(Int)= 0.00234571 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00234571 Iteration 1 RMS(Cart)= 0.00042122 RMS(Int)= 0.00009459 Iteration 2 RMS(Cart)= 0.00005112 RMS(Int)= 0.00010019 Iteration 3 RMS(Cart)= 0.00001237 RMS(Int)= 0.00010280 Iteration 4 RMS(Cart)= 0.00000385 RMS(Int)= 0.00010364 Iteration 5 RMS(Cart)= 0.00000123 RMS(Int)= 0.00010391 Iteration 6 RMS(Cart)= 0.00000039 RMS(Int)= 0.00010399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78921 -0.01787 0.00719 -0.04942 -0.04182 2.74738 R2 2.07754 -0.00724 0.00081 -0.02096 -0.02015 2.05739 R3 2.22065 -0.00858 0.03273 -0.03273 -0.00198 2.21867 R4 2.85267 -0.01432 0.02095 -0.05502 -0.04085 2.81182 R5 2.67365 0.00530 0.00749 0.02086 0.02885 2.70250 R6 3.11587 0.02370 0.11068 0.09718 0.20733 3.32320 R7 2.62139 -0.00675 -0.03028 -0.00080 -0.03026 2.59113 R8 1.97640 0.01252 0.01609 0.02387 0.03996 2.01637 R9 4.15740 0.05615 0.00000 0.00000 0.00000 4.15740 R10 2.01385 0.00176 -0.00115 0.00496 0.00381 2.01766 R11 2.70051 -0.01774 0.01097 -0.04769 -0.03588 2.66464 R12 4.15740 0.06406 0.00000 0.00000 0.00000 4.15740 R13 2.72130 0.00718 0.05366 0.09044 0.15036 2.87167 R14 3.03323 0.03288 0.08546 0.14854 0.23254 3.26577 R15 2.56557 0.00585 0.00709 0.01132 0.01846 2.58402 R16 2.84521 -0.00241 0.00273 -0.00470 -0.00193 2.84329 R17 2.06256 0.00111 0.00113 0.00286 0.00399 2.06655 R18 2.70654 0.00112 -0.01259 0.00563 -0.00660 2.69995 R19 2.05442 -0.00083 -0.00029 -0.00223 -0.00252 2.05191 R20 2.57910 -0.00788 0.00999 -0.01920 -0.00897 2.57013 R21 2.05597 -0.00113 0.00006 -0.00316 -0.00310 2.05287 R22 2.82608 -0.00094 -0.00161 -0.00672 -0.00880 2.81728 R23 2.05995 0.00301 0.00055 0.00836 0.00891 2.06886 R24 2.93594 -0.01012 0.00453 -0.04221 -0.03965 2.89629 R25 2.32266 -0.02699 0.05002 -0.10963 -0.06101 2.26164 R26 2.10028 -0.00649 0.00024 -0.01939 -0.01915 2.08113 R27 2.09933 -0.00617 0.00003 -0.01839 -0.01837 2.08096 R28 2.28545 -0.00499 0.04184 -0.02161 0.01690 2.30235 A1 1.90943 0.00227 0.00399 0.01125 0.01535 1.92478 A2 1.88663 -0.00514 -0.00173 -0.03011 -0.03190 1.85474 A3 1.80744 0.00495 -0.01042 0.02762 0.01730 1.82474 A4 2.04634 0.00062 0.00351 0.01867 0.02510 2.07144 A5 1.95575 -0.00462 0.01429 -0.03205 -0.01674 1.93900 A6 1.84187 0.00239 -0.01175 0.00548 -0.01093 1.83095 A7 1.92434 -0.00614 0.00028 -0.03167 -0.03247 1.89187 A8 1.65380 -0.00152 0.02330 0.00057 0.02617 1.67997 A9 1.67217 0.00043 -0.03362 0.00461 -0.03035 1.64182 A10 1.88062 -0.00043 0.01238 0.00675 0.01961 1.90023 A11 2.00553 -0.00797 -0.00985 -0.05504 -0.06490 1.94064 A12 2.28039 0.00715 0.00167 0.02688 0.02783 2.30822 A13 2.37170 0.00508 0.00098 0.03156 0.02659 2.39830 A14 1.94448 -0.00168 0.00126 -0.01598 -0.01912 1.92536 A15 1.96675 -0.00321 -0.00009 -0.01253 -0.01784 1.94891 A16 1.53548 0.01287 0.03197 0.05323 0.08183 1.61731 A17 1.85944 0.00324 0.00133 0.01250 0.01742 1.87686 A18 1.25174 0.00431 0.02284 0.03383 0.05405 1.30579 A19 1.73306 -0.00491 -0.01208 -0.06626 -0.07898 1.65408 A20 2.19854 0.00234 0.01026 0.01323 0.01629 2.21484 A21 2.10383 -0.00110 -0.00534 -0.01023 -0.01646 2.08737 A22 1.97758 -0.00180 -0.00589 -0.01229 -0.01939 1.95819 A23 2.06110 -0.00068 -0.01138 0.00194 -0.01394 2.04716 A24 2.15773 -0.00164 0.00598 -0.01265 -0.00608 2.15166 A25 2.06348 0.00209 0.00515 0.00755 0.01284 2.07631 A26 2.09289 -0.00447 -0.00436 -0.02669 -0.03443 2.05847 A27 2.04781 0.00501 0.00168 0.02762 0.03067 2.07848 A28 2.14166 -0.00059 0.00244 -0.00211 0.00144 2.14310 A29 2.24051 0.00110 0.01956 -0.01179 0.00093 2.24145 A30 2.08278 -0.00271 -0.00994 -0.00810 -0.02002 2.06275 A31 1.95755 0.00096 -0.01032 0.01102 -0.00103 1.95651 A32 1.93251 0.00635 -0.01915 0.04345 0.02098 1.95349 A33 1.87370 -0.00454 -0.00469 -0.05817 -0.06163 1.81207 A34 1.95324 -0.00293 0.01360 -0.00471 0.00925 1.96249 A35 1.91930 0.00157 0.00276 0.01084 0.01241 1.93171 A36 1.94131 0.00159 0.00812 0.01525 0.02424 1.96555 A37 1.84023 -0.00268 0.00026 -0.01212 -0.01218 1.82805 A38 2.03111 -0.00647 0.00217 -0.04681 -0.04723 1.98388 A39 1.92649 0.00096 0.00783 0.01639 0.02665 1.95314 A40 1.76319 0.00977 -0.02950 0.05681 0.02551 1.78870 A41 1.92744 0.00389 0.00503 0.01288 0.01800 1.94544 A42 1.90740 -0.00662 0.00078 -0.01397 -0.01289 1.89451 A43 1.89831 -0.00126 0.01291 -0.02327 -0.00983 1.88848 A44 2.11485 0.01415 0.00746 0.00560 0.01071 2.12555 A45 1.56205 -0.02165 -0.04028 -0.11444 -0.14506 1.41699 A46 2.16190 0.00434 0.04194 0.03163 0.06811 2.23001 A47 2.21231 0.01763 -0.01270 0.05102 0.03447 2.24678 D1 2.16942 -0.00267 -0.00243 -0.01069 -0.01155 2.15786 D2 -2.40358 -0.00362 -0.02951 -0.00981 -0.03903 -2.44261 D3 -1.86690 -0.00396 0.00356 -0.00055 0.00805 -1.85885 D4 -0.15671 -0.00491 -0.02353 0.00032 -0.01943 -0.17614 D5 0.08139 -0.00107 -0.01540 0.00624 -0.00912 0.07227 D6 1.79158 -0.00202 -0.04248 0.00711 -0.03660 1.75498 D7 1.58479 -0.00270 -0.01732 -0.03234 -0.05028 1.53452 D8 -2.53154 -0.00351 -0.01084 -0.02869 -0.03827 -2.56981 D9 -0.34017 -0.00724 0.00097 -0.05351 -0.05207 -0.39224 D10 -0.01006 0.00133 -0.00227 -0.00490 -0.00744 -0.01750 D11 -1.66034 0.00650 0.00546 0.06183 0.06740 -1.59294 D12 -2.06610 -0.00202 -0.00806 -0.01879 -0.02740 -2.09350 D13 2.56682 0.00315 -0.00033 0.04794 0.04744 2.61425 D14 1.97078 -0.00143 -0.01374 -0.02485 -0.04000 1.93078 D15 0.32051 0.00374 -0.00602 0.04188 0.03484 0.35534 D16 -0.12432 0.00024 0.02436 -0.00572 0.02040 -0.10392 D17 -2.82162 0.00011 0.01629 0.02221 0.03921 -2.78241 D18 -1.82182 0.00262 0.01207 -0.00337 0.00788 -1.81394 D19 1.76406 0.00249 0.00400 0.02456 0.02669 1.79076 D20 -1.55440 -0.00208 0.01828 -0.05600 -0.03443 -1.58884 D21 0.38217 -0.00846 0.01909 -0.08742 -0.06806 0.31411 D22 -3.04969 0.01095 0.01071 0.16606 0.17797 -2.87171 D23 0.11850 0.00096 -0.02665 0.00365 -0.02496 0.09354 D24 -0.44779 0.00522 0.01700 0.10179 0.12000 -0.32779 D25 2.72040 -0.00476 -0.02036 -0.06062 -0.08293 2.63746 D26 -0.06629 -0.00175 0.01793 0.00055 0.01982 -0.04647 D27 1.21764 0.00174 0.03893 0.01967 0.05478 1.27241 D28 3.09536 -0.00942 -0.01032 -0.12272 -0.12833 2.96703 D29 -1.90389 -0.00592 0.01069 -0.10359 -0.09338 -1.99727 D30 0.30715 0.00130 -0.00768 0.02614 0.02054 0.32768 D31 -2.06006 -0.00537 0.01684 0.04326 0.06804 -1.99202 D32 -0.25031 -0.00110 0.00566 -0.01986 -0.01567 -0.26598 D33 2.08067 -0.00471 0.01369 -0.05601 -0.04138 2.03929 D34 -2.07347 -0.00635 -0.00202 -0.05571 -0.05820 -2.13167 D35 0.25751 -0.00996 0.00601 -0.09186 -0.08391 0.17360 D36 0.11584 0.01255 0.02593 0.17547 0.20167 0.31750 D37 -3.07157 0.00643 0.01568 0.09267 0.10979 -2.96178 D38 -3.11793 0.00442 0.00510 0.04227 0.04747 -3.07046 D39 -0.02215 -0.00170 -0.00514 -0.04053 -0.04442 -0.06657 D40 -0.11890 -0.00835 -0.02701 -0.12257 -0.14979 -0.26869 D41 2.09529 -0.00748 -0.01168 -0.12903 -0.14104 1.95425 D42 -2.18146 -0.00365 -0.00842 -0.12066 -0.12790 -2.30936 D43 3.10912 -0.00074 -0.00747 0.00234 -0.00513 3.10399 D44 -0.95988 0.00013 0.00787 -0.00411 0.00362 -0.95625 D45 1.04656 0.00396 0.01113 0.00425 0.01677 1.06333 D46 -0.00301 -0.00356 -0.00067 -0.04373 -0.04254 -0.04555 D47 3.09624 -0.00493 -0.01022 -0.07399 -0.08278 3.01346 D48 -3.10131 0.00232 0.00899 0.03505 0.04570 -3.05561 D49 -0.00206 0.00095 -0.00056 0.00479 0.00545 0.00340 D50 -0.10895 -0.00924 -0.02460 -0.14042 -0.16256 -0.27152 D51 3.11248 0.00165 -0.00671 0.00940 0.00325 3.11572 D52 3.07734 -0.00793 -0.01451 -0.10917 -0.12141 2.95593 D53 0.01559 0.00297 0.00339 0.04065 0.04440 0.05999 D54 0.09625 0.01256 0.02145 0.17811 0.20058 0.29683 D55 2.19154 0.01534 0.00985 0.18056 0.18941 2.38095 D56 -2.08043 0.00787 0.01468 0.12901 0.14433 -1.93611 D57 -3.12049 0.00216 0.00457 0.03646 0.04226 -3.07822 D58 -1.02519 0.00494 -0.00703 0.03890 0.03109 -0.99410 D59 0.98602 -0.00253 -0.00220 -0.01264 -0.01399 0.97203 D60 0.01351 -0.00338 0.00337 -0.04577 -0.04180 -0.02828 D61 -2.20021 -0.00279 -0.01342 -0.04103 -0.05502 -2.25522 D62 1.99541 0.00054 -0.03255 -0.01151 -0.04571 1.94970 D63 -2.05430 -0.00268 0.01986 -0.00760 0.01377 -2.04053 D64 2.01517 -0.00209 0.00307 -0.00286 0.00055 2.01572 D65 -0.07240 0.00123 -0.01606 0.02665 0.00985 -0.06255 D66 2.19695 -0.00131 0.01320 -0.00850 0.00606 2.20302 D67 -0.01677 -0.00072 -0.00359 -0.00375 -0.00715 -0.02392 D68 -2.10434 0.00260 -0.02271 0.02576 0.00215 -2.10218 D69 -1.02386 -0.00683 0.02345 -0.01184 0.01540 -1.00846 D70 1.07982 -0.00099 -0.00129 0.01175 0.01065 1.09047 D71 -3.10895 0.00018 0.00987 0.02858 0.03899 -3.06997 D72 2.68417 -0.01250 -0.02259 -0.13480 -0.15979 2.52438 D73 0.60342 -0.00149 0.00825 -0.03718 -0.03209 0.57133 D74 0.53381 -0.00730 -0.00823 -0.10525 -0.11306 0.42075 D75 -1.54694 0.00371 0.02260 -0.00763 0.01464 -1.53230 D76 -1.57163 -0.00728 -0.02220 -0.09838 -0.12134 -1.69297 D77 2.63080 0.00373 0.00864 -0.00076 0.00636 2.63716 Item Value Threshold Converged? Maximum Force 0.029871 0.000450 NO RMS Force 0.006989 0.000300 NO Maximum Displacement 0.341869 0.001800 NO RMS Displacement 0.080624 0.001200 NO Predicted change in Energy=-4.125372D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.237241 -0.399647 -0.054852 2 8 0 -5.043008 0.805521 0.054695 3 6 0 -6.387945 0.423440 0.355275 4 6 0 -6.482585 -0.943520 0.304661 5 1 0 -3.745861 -0.438136 -1.025617 6 1 0 -3.575299 -0.441907 0.913903 7 1 0 -7.074975 1.199988 0.103314 8 1 0 -7.257200 -1.676446 0.251997 9 8 0 -5.210270 -1.514995 0.097502 10 6 0 -6.623982 -1.418177 2.448188 11 6 0 -7.839096 -0.796860 2.533418 12 6 0 -7.851925 0.629960 2.460293 13 6 0 -6.657739 1.274019 2.366176 14 6 0 -5.292835 0.739638 2.638363 15 6 0 -5.272470 -0.792683 2.662668 16 1 0 -6.575838 -2.510573 2.432480 17 1 0 -8.783761 -1.332195 2.527410 18 1 0 -8.805467 1.147320 2.403586 19 1 0 -6.664002 2.365782 2.285018 20 1 0 -4.635875 1.156667 1.729052 21 1 0 -4.782509 -1.174807 3.571815 22 1 0 -4.839307 1.183567 3.538401 23 1 0 -4.643349 -1.187275 1.696808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453853 0.000000 3 C 2.339060 1.430101 0.000000 4 C 2.338079 2.279037 1.371166 0.000000 5 H 1.088725 2.096747 3.103189 3.084592 0.000000 6 H 1.174070 2.109143 2.995307 3.012491 1.947009 7 H 3.261377 2.070473 1.067015 2.232956 3.878265 8 H 3.293102 3.331927 2.275037 1.067700 3.936395 9 O 1.487951 2.326930 2.282739 1.410065 2.136707 10 C 3.605433 3.629479 2.797776 2.200000 4.616425 11 C 4.453120 4.065686 2.887781 2.613234 5.435990 12 C 4.522387 3.702396 2.572351 2.999613 5.491099 13 C 3.810688 2.858285 2.200000 3.032821 4.786938 14 C 3.108964 2.596554 2.551811 3.113630 4.147895 15 C 2.934466 3.067316 2.836776 2.654680 4.007454 16 H 4.013959 4.358889 3.599794 2.644233 4.925668 17 H 5.311174 4.967634 3.679723 3.222901 6.229268 18 H 5.413475 4.448620 3.250230 3.764689 6.314485 19 H 4.360247 3.168024 2.751874 3.860856 5.228557 20 H 2.400695 1.758559 2.344063 3.138473 3.305106 21 H 3.748454 4.044712 3.934203 3.690264 4.770085 22 H 3.972470 3.510074 3.620548 4.204990 4.965462 23 H 1.963058 2.612948 2.727220 2.319543 2.962818 6 7 8 9 10 6 H 0.000000 7 H 3.949760 0.000000 8 H 3.939366 2.886032 0.000000 9 O 2.119236 3.293674 2.059091 0.000000 10 C 3.549873 3.543532 2.300201 2.744755 0.000000 11 C 4.574799 3.236771 2.513396 3.655151 1.367407 12 C 4.672232 2.546357 3.248042 4.142699 2.388065 13 C 3.815093 2.302197 3.678906 3.875648 2.693656 14 C 2.705501 3.132797 3.923128 3.397965 2.542496 15 C 2.462034 3.710802 3.245231 2.665648 1.504602 16 H 3.948252 4.409355 2.431981 2.882373 1.093569 17 H 5.524861 3.899761 2.761594 4.325241 2.162942 18 H 5.665638 2.878998 3.872999 5.033030 3.367884 19 H 4.393536 2.507550 4.563405 4.686043 3.787687 20 H 2.084401 2.931571 4.132743 3.182713 3.331598 21 H 3.009817 4.788064 4.170963 3.517039 2.170896 22 H 3.335846 4.098574 4.982603 4.388581 3.338068 23 H 1.519620 3.761789 3.026381 1.728172 2.130914 11 12 13 14 15 11 C 0.000000 12 C 1.428750 0.000000 13 C 2.390003 1.360056 0.000000 14 C 2.975783 2.567622 1.490843 0.000000 15 C 2.569881 2.952703 2.505620 1.532649 0.000000 16 H 2.131390 3.390003 3.786058 3.500337 2.168617 17 H 1.085823 2.173218 3.367242 4.060957 3.555071 18 H 2.174986 1.086333 2.151788 3.543997 4.038911 19 H 3.383025 2.110678 1.094794 2.156223 3.472014 20 H 3.837173 3.339927 2.123118 1.196810 2.253188 21 H 3.250206 3.730145 3.311616 2.190175 1.101195 22 H 3.732401 3.247255 2.165407 1.101285 2.204564 23 H 3.326431 3.765663 3.250198 2.240837 1.218352 16 17 18 19 20 16 H 0.000000 17 H 2.504498 0.000000 18 H 4.283954 2.482699 0.000000 19 H 4.879381 4.269329 2.466695 0.000000 20 H 4.207959 4.902730 4.223811 2.425769 0.000000 21 H 2.509658 4.138306 4.789700 4.210895 2.975407 22 H 4.229098 4.786427 4.125475 2.509605 1.820949 23 H 2.454963 4.225389 4.824220 4.129558 2.344176 21 22 23 21 H 0.000000 22 H 2.359294 0.000000 23 H 1.880206 3.008448 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.302241 -0.141440 0.214236 2 8 0 -1.504756 -1.116081 -0.512251 3 6 0 -0.409090 -0.433799 -1.128042 4 6 0 -0.561157 0.915061 -0.934261 5 1 0 -3.335048 -0.167581 -0.129200 6 1 0 -2.082532 -0.320324 1.353608 7 1 0 -0.006757 -1.001542 -1.936940 8 1 0 -0.158048 1.817583 -1.337918 9 8 0 -1.667288 1.167732 -0.097055 10 6 0 0.989561 1.282511 0.582399 11 6 0 1.976388 0.974764 -0.312736 12 6 0 2.123558 -0.398314 -0.679242 13 6 0 1.313455 -1.309239 -0.076167 14 6 0 0.486916 -1.143499 1.153457 15 6 0 0.285945 0.332690 1.513307 16 1 0 0.799577 2.328581 0.838401 17 1 0 2.556887 1.725116 -0.840945 18 1 0 2.814530 -0.661342 -1.475164 19 1 0 1.405775 -2.359265 -0.371963 20 1 0 -0.556774 -1.654681 0.867521 21 1 0 0.537687 0.528408 2.567323 22 1 0 0.867500 -1.737557 1.999082 23 1 0 -0.886460 0.616982 1.342932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9477142 1.1709935 1.0686783 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.5272975614 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999603 -0.019331 -0.017074 -0.011308 Ang= -3.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.368408980767E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0010 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 -0.002459628 -0.001182203 0.013408626 2 8 -0.001287147 -0.001602742 -0.015292885 3 6 0.003786167 -0.006764129 -0.050124683 4 6 0.004122776 0.004552899 -0.016744736 5 1 -0.002291470 -0.001382487 0.000359541 6 1 -0.009876919 -0.000006124 -0.027671276 7 1 -0.000078999 0.003965821 -0.000413916 8 1 -0.001560234 -0.000202260 -0.005443229 9 8 0.010041852 0.003878495 -0.024162754 10 6 -0.004239779 -0.013407497 0.027170543 11 6 0.004239077 -0.003048094 0.005140735 12 6 -0.002862569 -0.000902040 0.010925510 13 6 -0.005120441 0.022492056 0.019174612 14 6 0.013978919 0.002790186 -0.010793153 15 6 0.009362421 -0.005186417 -0.014229664 16 1 -0.000735457 -0.000972242 -0.000824763 17 1 0.001897777 -0.001076649 0.001059288 18 1 0.001235674 0.000546846 0.000124076 19 1 -0.000122370 0.001706864 -0.003488269 20 1 -0.006525671 -0.006590354 0.034933277 21 1 -0.001929019 -0.000671943 -0.001688067 22 1 -0.002881724 -0.001257096 0.001165368 23 1 -0.006693237 0.004319111 0.057415818 ------------------------------------------------------------------- Cartesian Forces: Max 0.057415818 RMS 0.013350605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037904351 RMS 0.006358718 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.82D-02 DEPred=-4.13D-02 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 8.16D-01 DXNew= 8.4853D-01 2.4473D+00 Trust test= 9.27D-01 RLast= 8.16D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01178 0.01367 0.01471 0.01554 0.01819 Eigenvalues --- 0.01934 0.02013 0.02044 0.02134 0.02240 Eigenvalues --- 0.02433 0.02759 0.02846 0.03660 0.03798 Eigenvalues --- 0.04778 0.05042 0.05651 0.05848 0.06437 Eigenvalues --- 0.06599 0.07011 0.08093 0.08484 0.09794 Eigenvalues --- 0.09931 0.11092 0.13319 0.15384 0.15499 Eigenvalues --- 0.15645 0.15764 0.15868 0.15932 0.16937 Eigenvalues --- 0.18875 0.21107 0.21423 0.24882 0.28384 Eigenvalues --- 0.28946 0.30032 0.30873 0.32039 0.32268 Eigenvalues --- 0.32509 0.32768 0.33169 0.34097 0.34937 Eigenvalues --- 0.34955 0.35059 0.35065 0.35445 0.36120 Eigenvalues --- 0.37438 0.42624 0.45054 0.45968 0.53806 Eigenvalues --- 0.558641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.55572577D-02 EMin= 1.17764376D-02 Quartic linear search produced a step of 0.78456. Iteration 1 RMS(Cart)= 0.08463391 RMS(Int)= 0.01146583 Iteration 2 RMS(Cart)= 0.01139747 RMS(Int)= 0.00487722 Iteration 3 RMS(Cart)= 0.00010695 RMS(Int)= 0.00487655 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00487655 Iteration 1 RMS(Cart)= 0.00066127 RMS(Int)= 0.00017705 Iteration 2 RMS(Cart)= 0.00010849 RMS(Int)= 0.00019027 Iteration 3 RMS(Cart)= 0.00002976 RMS(Int)= 0.00019760 Iteration 4 RMS(Cart)= 0.00000911 RMS(Int)= 0.00020004 Iteration 5 RMS(Cart)= 0.00000281 RMS(Int)= 0.00020080 Iteration 6 RMS(Cart)= 0.00000087 RMS(Int)= 0.00020104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74738 -0.00322 -0.03281 -0.01170 -0.04443 2.70296 R2 2.05739 -0.00131 -0.01581 -0.00463 -0.02044 2.03695 R3 2.21867 -0.01408 -0.00155 -0.07149 -0.07433 2.14434 R4 2.81182 -0.00783 -0.03205 -0.03993 -0.08352 2.72830 R5 2.70250 -0.00525 0.02264 -0.01915 0.00393 2.70643 R6 3.32320 0.02008 0.16266 0.13412 0.29534 3.61854 R7 2.59113 0.00584 -0.02374 0.03850 0.01654 2.60767 R8 2.01637 0.00303 0.03135 0.00541 0.03676 2.05313 R9 4.15740 0.03364 0.00000 0.00000 0.00000 4.15740 R10 2.01766 0.00154 0.00299 0.00595 0.00894 2.02660 R11 2.66464 0.00434 -0.02815 0.02097 -0.00559 2.65905 R12 4.15740 0.03790 0.00000 0.00000 0.00000 4.15740 R13 2.87167 0.00486 0.11797 0.06249 0.19306 3.06473 R14 3.26577 0.02045 0.18244 0.11837 0.29650 3.56227 R15 2.58402 -0.00400 0.01448 -0.01386 0.00151 2.58553 R16 2.84329 -0.00056 -0.00151 -0.00560 -0.00628 2.83701 R17 2.06655 0.00095 0.00313 0.00350 0.00663 2.07318 R18 2.69995 0.00562 -0.00518 0.02468 0.02047 2.72041 R19 2.05191 -0.00113 -0.00197 -0.00439 -0.00636 2.04554 R20 2.57013 0.00469 -0.00704 0.01236 0.00524 2.57537 R21 2.05287 -0.00083 -0.00243 -0.00324 -0.00567 2.04720 R22 2.81728 0.00501 -0.00690 0.02344 0.01511 2.83239 R23 2.06886 0.00196 0.00699 0.00754 0.01453 2.08339 R24 2.89629 0.00357 -0.03111 0.00768 -0.02771 2.86857 R25 2.26164 -0.01602 -0.04787 -0.08001 -0.13218 2.12947 R26 2.08113 -0.00074 -0.01503 -0.00234 -0.01737 2.06376 R27 2.08096 -0.00202 -0.01441 -0.00791 -0.02232 2.05864 R28 2.30235 -0.02406 0.01326 -0.13224 -0.12226 2.18009 A1 1.92478 -0.00078 0.01204 -0.01845 -0.00640 1.91838 A2 1.85474 0.00065 -0.02503 0.01408 -0.01088 1.84386 A3 1.82474 0.00293 0.01357 0.02896 0.04280 1.86754 A4 2.07144 -0.00164 0.01969 -0.01551 0.00976 2.08120 A5 1.93900 -0.00132 -0.01314 -0.01205 -0.02383 1.91517 A6 1.83095 0.00088 -0.00857 0.01072 -0.00575 1.82519 A7 1.89187 0.00212 -0.02547 0.00488 -0.02644 1.86543 A8 1.67997 -0.00477 0.02053 -0.01343 0.00744 1.68740 A9 1.64182 0.00058 -0.02381 -0.01950 -0.04168 1.60013 A10 1.90023 -0.00201 0.01538 -0.00867 0.00593 1.90615 A11 1.94064 -0.00190 -0.05092 0.00424 -0.04825 1.89239 A12 2.30822 0.00569 0.02184 0.05375 0.07538 2.38360 A13 2.39830 -0.00037 0.02086 -0.01856 -0.01384 2.38446 A14 1.92536 -0.00146 -0.01500 0.00421 -0.02368 1.90169 A15 1.94891 0.00111 -0.01400 -0.00300 -0.03084 1.91807 A16 1.61731 0.01105 0.06420 0.06093 0.11809 1.73540 A17 1.87686 -0.00113 0.01366 -0.01473 0.00419 1.88104 A18 1.30579 0.00172 0.04240 0.02079 0.05832 1.36412 A19 1.65408 0.00061 -0.06197 0.01010 -0.05266 1.60141 A20 2.21484 -0.00554 0.01278 -0.04523 -0.04759 2.16725 A21 2.08737 0.00154 -0.01292 0.01181 -0.00248 2.08489 A22 1.95819 0.00327 -0.01521 0.02462 0.00709 1.96528 A23 2.04716 0.00370 -0.01093 0.01755 -0.00176 2.04540 A24 2.15166 -0.00363 -0.00477 -0.02228 -0.02474 2.12691 A25 2.07631 -0.00014 0.01007 0.00432 0.01530 2.09162 A26 2.05847 0.00273 -0.02701 0.01975 -0.01608 2.04239 A27 2.07848 -0.00045 0.02407 -0.00468 0.02248 2.10096 A28 2.14310 -0.00243 0.00113 -0.01832 -0.01488 2.12823 A29 2.24145 -0.00893 0.00073 -0.05780 -0.07017 2.17128 A30 2.06275 0.00372 -0.01571 0.02269 0.00422 2.06697 A31 1.95651 0.00461 -0.00081 0.02922 0.02573 1.98224 A32 1.95349 0.00190 0.01646 0.01005 0.01952 1.97302 A33 1.81207 0.00190 -0.04835 0.02174 -0.02152 1.79056 A34 1.96249 -0.00175 0.00725 -0.01554 -0.00680 1.95569 A35 1.93171 -0.00141 0.00974 0.00652 0.01244 1.94415 A36 1.96555 -0.00023 0.01902 -0.01279 0.00881 1.97436 A37 1.82805 -0.00045 -0.00956 -0.00780 -0.01755 1.81049 A38 1.98388 0.00399 -0.03705 0.02617 -0.01695 1.96693 A39 1.95314 -0.00304 0.02091 -0.01351 0.01128 1.96442 A40 1.78870 -0.00033 0.02001 -0.04583 -0.02785 1.76085 A41 1.94544 0.00070 0.01412 0.01942 0.03441 1.97985 A42 1.89451 -0.00171 -0.01011 -0.00061 -0.00978 1.88473 A43 1.88848 0.00013 -0.00772 0.00876 0.00217 1.89064 A44 2.12555 0.00735 0.00840 0.02497 0.03174 2.15730 A45 1.41699 -0.01423 -0.11381 -0.08238 -0.17718 1.23981 A46 2.23001 0.00764 0.05343 0.06975 0.10692 2.33693 A47 2.24678 0.00726 0.02705 -0.03464 -0.01016 2.23663 D1 2.15786 -0.00259 -0.00906 -0.06644 -0.07383 2.08403 D2 -2.44261 -0.00331 -0.03062 -0.09113 -0.11929 -2.56190 D3 -1.85885 -0.00474 0.00631 -0.08863 -0.07363 -1.93248 D4 -0.17614 -0.00547 -0.01525 -0.11332 -0.11909 -0.29523 D5 0.07227 -0.00231 -0.00716 -0.05941 -0.06684 0.00542 D6 1.75498 -0.00303 -0.02872 -0.08409 -0.11230 1.64268 D7 1.53452 0.00051 -0.03945 0.04698 0.00623 1.54074 D8 -2.56981 -0.00120 -0.03003 0.02277 -0.00479 -2.57461 D9 -0.39224 -0.00337 -0.04085 0.00483 -0.03473 -0.42697 D10 -0.01750 0.00028 -0.00584 -0.02233 -0.02954 -0.04704 D11 -1.59294 -0.00123 0.05288 -0.04379 0.00948 -1.58346 D12 -2.09350 0.00017 -0.02150 -0.01121 -0.03423 -2.12773 D13 2.61425 -0.00134 0.03722 -0.03267 0.00479 2.61905 D14 1.93078 0.00248 -0.03138 0.00861 -0.02706 1.90372 D15 0.35534 0.00097 0.02733 -0.01285 0.01196 0.36731 D16 -0.10392 0.00405 0.01600 0.12636 0.14321 0.03928 D17 -2.78241 -0.00060 0.03076 0.03234 0.06528 -2.71713 D18 -1.81394 0.00866 0.00618 0.14677 0.15151 -1.66243 D19 1.79076 0.00401 0.02094 0.05274 0.07359 1.86435 D20 -1.58884 0.00298 -0.02701 0.06950 0.05116 -1.53767 D21 0.31411 0.00467 -0.05340 0.07019 0.01945 0.33356 D22 -2.87171 0.00183 0.13963 0.00032 0.13932 -2.73240 D23 0.09354 -0.00403 -0.01958 -0.14235 -0.16336 -0.06983 D24 -0.32779 0.00415 0.09415 0.09639 0.19186 -0.13593 D25 2.63746 -0.00171 -0.06507 -0.04628 -0.11082 2.52664 D26 -0.04647 0.00231 0.01555 0.10214 0.11891 0.07244 D27 1.27241 0.00430 0.04297 0.12695 0.16356 1.43597 D28 2.96703 -0.00204 -0.10068 -0.00343 -0.09638 2.87065 D29 -1.99727 -0.00005 -0.07326 0.02138 -0.05173 -2.04900 D30 0.32768 0.00037 0.01611 -0.01774 0.00288 0.33056 D31 -1.99202 -0.00041 0.05338 0.06929 0.13823 -1.85380 D32 -0.26598 0.00094 -0.01229 0.02144 0.00593 -0.26005 D33 2.03929 0.00185 -0.03247 0.02247 -0.00458 2.03471 D34 -2.13167 0.00227 -0.04566 0.03921 -0.00981 -2.14147 D35 0.17360 0.00318 -0.06583 0.04024 -0.02031 0.15329 D36 0.31750 0.00382 0.15822 0.04975 0.20811 0.52562 D37 -2.96178 0.00324 0.08613 0.04685 0.13574 -2.82604 D38 -3.07046 0.00044 0.03724 0.00682 0.04401 -3.02645 D39 -0.06657 -0.00014 -0.03485 0.00391 -0.02836 -0.09492 D40 -0.26869 -0.00420 -0.11752 -0.06795 -0.18535 -0.45404 D41 1.95425 -0.00248 -0.11065 -0.03078 -0.14233 1.81192 D42 -2.30936 -0.00385 -0.10034 -0.05187 -0.15039 -2.45974 D43 3.10399 -0.00092 -0.00402 -0.02700 -0.03057 3.07342 D44 -0.95625 0.00079 0.00284 0.01017 0.01245 -0.94380 D45 1.06333 -0.00057 0.01315 -0.01091 0.00440 1.06772 D46 -0.04555 0.00073 -0.03338 0.02208 -0.00719 -0.05274 D47 3.01346 -0.00137 -0.06495 -0.02163 -0.08460 2.92886 D48 -3.05561 0.00159 0.03585 0.02711 0.06690 -2.98871 D49 0.00340 -0.00051 0.00428 -0.01660 -0.01051 -0.00711 D50 -0.27152 -0.00437 -0.12754 -0.07559 -0.19872 -0.47024 D51 3.11572 -0.00195 0.00255 -0.04912 -0.04662 3.06911 D52 2.95593 -0.00230 -0.09526 -0.03093 -0.12191 2.83402 D53 0.05999 0.00012 0.03483 -0.00446 0.03020 0.09019 D54 0.29683 0.00330 0.15737 0.05055 0.20836 0.50519 D55 2.38095 0.00373 0.14860 0.07650 0.21999 2.60094 D56 -1.93611 0.00348 0.11323 0.07253 0.18537 -1.75073 D57 -3.07822 0.00103 0.03316 0.02551 0.06103 -3.01719 D58 -0.99410 0.00146 0.02439 0.05146 0.07265 -0.92145 D59 0.97203 0.00121 -0.01097 0.04749 0.03804 1.01006 D60 -0.02828 0.00008 -0.03279 0.01524 -0.01739 -0.04567 D61 -2.25522 0.00033 -0.04316 -0.00465 -0.04851 -2.30373 D62 1.94970 0.00083 -0.03586 -0.02676 -0.06585 1.88385 D63 -2.04053 -0.00254 0.01080 -0.02183 -0.01057 -2.05110 D64 2.01572 -0.00230 0.00043 -0.04172 -0.04169 1.97403 D65 -0.06255 -0.00180 0.00773 -0.06383 -0.05904 -0.12158 D66 2.20302 -0.00091 0.00476 -0.00822 -0.00236 2.20065 D67 -0.02392 -0.00066 -0.00561 -0.02811 -0.03348 -0.05740 D68 -2.10218 -0.00016 0.00169 -0.05022 -0.05083 -2.15301 D69 -1.00846 -0.00041 0.01208 0.04111 0.05882 -0.94965 D70 1.09047 0.00223 0.00835 0.06890 0.07553 1.16600 D71 -3.06997 0.00092 0.03059 0.05238 0.08206 -2.98790 D72 2.52438 -0.00109 -0.12536 -0.02968 -0.16022 2.36417 D73 0.57133 0.00611 -0.02517 0.07068 0.03870 0.61003 D74 0.42075 -0.00473 -0.08870 -0.03563 -0.12300 0.29775 D75 -1.53230 0.00247 0.01148 0.06473 0.07592 -1.45638 D76 -1.69297 -0.00465 -0.09520 -0.06388 -0.16011 -1.85308 D77 2.63716 0.00255 0.00499 0.03648 0.03881 2.67597 Item Value Threshold Converged? Maximum Force 0.027663 0.000450 NO RMS Force 0.004710 0.000300 NO Maximum Displacement 0.398288 0.001800 NO RMS Displacement 0.089105 0.001200 NO Predicted change in Energy=-2.716588D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.256487 -0.405993 -0.104878 2 8 0 -4.965405 0.832042 -0.001982 3 6 0 -6.340325 0.505861 0.231139 4 6 0 -6.472837 -0.864675 0.321968 5 1 0 -3.795240 -0.485367 -1.075875 6 1 0 -3.607093 -0.464872 0.823802 7 1 0 -6.952627 1.337040 -0.107451 8 1 0 -7.257619 -1.582653 0.185124 9 8 0 -5.225948 -1.462733 0.062079 10 6 0 -6.604790 -1.443857 2.440256 11 6 0 -7.811589 -0.833594 2.648111 12 6 0 -7.852963 0.600384 2.528164 13 6 0 -6.672861 1.235228 2.279904 14 6 0 -5.327407 0.707626 2.677270 15 6 0 -5.276760 -0.808443 2.734241 16 1 0 -6.551571 -2.539342 2.414430 17 1 0 -8.734624 -1.396384 2.702724 18 1 0 -8.802938 1.119367 2.485591 19 1 0 -6.687843 2.325150 2.114645 20 1 0 -4.656219 1.111137 1.867015 21 1 0 -4.822529 -1.192813 3.646763 22 1 0 -4.952242 1.183701 3.585715 23 1 0 -4.654621 -1.178126 1.835799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430344 0.000000 3 C 2.299297 1.432181 0.000000 4 C 2.303213 2.292628 1.379920 0.000000 5 H 1.077907 2.063516 3.027916 3.044235 0.000000 6 H 1.134736 2.051564 2.960427 2.936693 1.909081 7 H 3.210505 2.053094 1.086469 2.293938 3.772016 8 H 3.236576 3.334667 2.281543 1.072428 3.844766 9 O 1.443755 2.310407 2.268432 1.407106 2.072947 10 C 3.615161 3.719116 2.958300 2.200001 4.601679 11 C 4.516695 4.230614 3.130577 2.684057 5.488204 12 C 4.569501 3.846205 2.751969 2.986377 5.534715 13 C 3.770895 2.878362 2.199999 2.878040 4.743669 14 C 3.182352 2.706458 2.655235 3.054764 4.225738 15 C 3.043603 3.205472 3.020611 2.693106 4.100764 16 H 4.020634 4.440855 3.752951 2.681250 4.898816 17 H 5.377473 5.146681 3.931913 3.326619 6.285322 18 H 5.450455 4.582274 3.394614 3.747940 6.351082 19 H 4.277489 3.110671 2.641623 3.665365 5.142525 20 H 2.519887 1.914848 2.424596 3.096951 3.456979 21 H 3.874828 4.175379 4.105568 3.726318 4.884578 22 H 4.078195 3.604914 3.693159 4.142474 5.084767 23 H 2.126247 2.741314 2.872689 2.386596 3.113887 6 7 8 9 10 6 H 0.000000 7 H 3.912380 0.000000 8 H 3.870876 2.950124 0.000000 9 O 2.048570 3.293766 2.038924 0.000000 10 C 3.543659 3.787505 2.351823 2.749052 0.000000 11 C 4.598026 3.611453 2.633301 3.710649 1.368206 12 C 4.697556 2.880926 3.257288 4.152016 2.396787 13 C 3.795985 2.405847 3.559565 3.780384 2.684743 14 C 2.787396 3.285145 3.896394 3.399997 2.513317 15 C 2.560392 3.935333 3.319820 2.751569 1.501280 16 H 3.937445 4.641882 2.526571 2.906875 1.097080 17 H 5.539823 4.306299 2.924817 4.391836 2.146471 18 H 5.680507 3.192945 3.870539 5.033439 3.376985 19 H 4.352185 2.446259 4.395295 4.549530 3.783957 20 H 2.161657 3.036946 4.105185 3.194870 3.263975 21 H 3.158527 5.003159 4.250245 3.617397 2.166826 22 H 3.486457 4.202919 4.952928 4.415262 3.308633 23 H 1.621785 3.922131 3.108692 1.885073 2.058917 11 12 13 14 15 11 C 0.000000 12 C 1.439581 0.000000 13 C 2.390043 1.362828 0.000000 14 C 2.923589 2.532226 1.498836 0.000000 15 C 2.536416 2.943481 2.516368 1.517984 0.000000 16 H 2.133500 3.400652 3.778913 3.480009 2.173346 17 H 1.082455 2.189722 3.369722 4.004577 3.507634 18 H 2.196188 1.083332 2.143119 3.505080 4.026438 19 H 3.394857 2.122102 1.102481 2.187171 3.492056 20 H 3.787935 3.304113 2.062213 1.126866 2.195891 21 H 3.171880 3.694638 3.344759 2.192370 1.089386 22 H 3.622768 3.142110 2.160631 1.092094 2.190652 23 H 3.277956 3.724494 3.177231 2.171813 1.153655 16 17 18 19 20 16 H 0.000000 17 H 2.480965 0.000000 18 H 4.296494 2.526027 0.000000 19 H 4.875625 4.287769 2.462751 0.000000 20 H 4.149460 4.859986 4.192611 2.379631 0.000000 21 H 2.514234 4.029534 4.747436 4.266479 2.916050 22 H 4.217915 4.662931 4.005281 2.545439 1.745516 23 H 2.405440 4.176795 4.786359 4.060133 2.289476 21 22 23 21 H 0.000000 22 H 2.380834 0.000000 23 H 1.818790 2.954489 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.307431 0.036118 0.293539 2 8 0 -1.663451 -1.132831 -0.220981 3 6 0 -0.599312 -0.682946 -1.067359 4 6 0 -0.549033 0.695781 -1.039755 5 1 0 -3.340988 0.050532 -0.012135 6 1 0 -2.056101 0.062099 1.399786 7 1 0 -0.378394 -1.466291 -1.787069 8 1 0 -0.182683 1.475337 -1.678647 9 8 0 -1.618764 1.176772 -0.262406 10 6 0 1.065191 1.337863 0.310067 11 6 0 2.070555 0.839922 -0.473058 12 6 0 2.119453 -0.587664 -0.651943 13 6 0 1.197665 -1.328459 0.025427 14 6 0 0.555049 -0.909473 1.313062 15 6 0 0.446959 0.597465 1.460477 16 1 0 0.926331 2.423607 0.383981 17 1 0 2.682957 1.481766 -1.093309 18 1 0 2.760926 -1.023311 -1.408469 19 1 0 1.168914 -2.416832 -0.148017 20 1 0 -0.462098 -1.390074 1.247767 21 1 0 0.791349 0.964105 2.426775 22 1 0 1.015278 -1.393018 2.177378 23 1 0 -0.662349 0.888908 1.336314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532629 1.1340094 1.0436921 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.9390364076 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995452 0.089494 -0.023140 0.023021 Ang= 10.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.137906977655E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0004 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 0.016114603 -0.001024066 0.012164801 2 8 -0.016197644 0.008124487 -0.008808404 3 6 -0.002054728 0.000184877 -0.021967891 4 6 -0.001827941 0.007449728 -0.026009750 5 1 0.004251258 -0.001539112 -0.006733607 6 1 0.001892908 -0.000147532 -0.013420988 7 1 0.001039091 -0.007015177 0.007134511 8 1 -0.002298882 0.002628513 0.000431123 9 8 -0.003494636 -0.013065706 -0.011219362 10 6 -0.008313575 -0.014946219 0.032584381 11 6 0.000385586 0.010072299 -0.005751352 12 6 -0.002010237 -0.012883479 0.001265546 13 6 -0.006455500 0.024157719 0.021661395 14 6 0.003279805 0.010267748 -0.006717128 15 6 0.002481672 -0.006856100 -0.019806538 16 1 -0.000642248 0.001211674 -0.004044521 17 1 -0.001203027 0.000450236 0.000926468 18 1 -0.000817236 -0.001452145 0.000800944 19 1 0.001378851 -0.003687525 -0.002850222 20 1 0.009567073 -0.001377947 0.009339309 21 1 -0.000418325 -0.001188597 0.004931322 22 1 -0.002526516 0.000735591 0.007874604 23 1 0.007869647 -0.000099267 0.028215359 ------------------------------------------------------------------- Cartesian Forces: Max 0.032584381 RMS 0.010251811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019878920 RMS 0.004122512 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.31D-02 DEPred=-2.72D-02 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 1.4270D+00 3.1423D+00 Trust test= 8.48D-01 RLast= 1.05D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01341 0.01465 0.01519 0.01659 0.01798 Eigenvalues --- 0.01950 0.02057 0.02107 0.02233 0.02315 Eigenvalues --- 0.02549 0.02736 0.03000 0.03384 0.03734 Eigenvalues --- 0.04759 0.05027 0.05647 0.06012 0.06205 Eigenvalues --- 0.06555 0.06903 0.08102 0.08541 0.09582 Eigenvalues --- 0.09974 0.11540 0.13676 0.14237 0.14763 Eigenvalues --- 0.14947 0.15252 0.15649 0.15869 0.17110 Eigenvalues --- 0.18857 0.20341 0.21219 0.24773 0.28295 Eigenvalues --- 0.29024 0.30083 0.30646 0.31039 0.32255 Eigenvalues --- 0.32507 0.32846 0.33699 0.34485 0.34952 Eigenvalues --- 0.35011 0.35064 0.35074 0.36019 0.37044 Eigenvalues --- 0.37458 0.42461 0.45041 0.46639 0.52861 Eigenvalues --- 0.559741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.41113056D-02 EMin= 1.34098386D-02 Quartic linear search produced a step of 0.04306. Iteration 1 RMS(Cart)= 0.05061953 RMS(Int)= 0.00194490 Iteration 2 RMS(Cart)= 0.00184698 RMS(Int)= 0.00108224 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00108224 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108224 Iteration 1 RMS(Cart)= 0.00018668 RMS(Int)= 0.00004014 Iteration 2 RMS(Cart)= 0.00002195 RMS(Int)= 0.00004233 Iteration 3 RMS(Cart)= 0.00000451 RMS(Int)= 0.00004319 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00004342 Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.00004349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70296 0.01590 -0.00191 0.03401 0.03309 2.73605 R2 2.03695 0.00800 -0.00088 0.01703 0.01615 2.05310 R3 2.14434 -0.00271 -0.00320 -0.02464 -0.02740 2.11694 R4 2.72830 0.00704 -0.00360 0.00702 0.00102 2.72932 R5 2.70643 0.00291 0.00017 0.00739 0.00773 2.71417 R6 3.61854 0.01035 0.01272 0.16155 0.17259 3.79113 R7 2.60767 -0.00038 0.00071 -0.00578 -0.00485 2.60282 R8 2.05313 -0.00818 0.00158 -0.00187 -0.00029 2.05284 R9 4.15740 0.01923 0.00000 0.00000 0.00000 4.15740 R10 2.02660 -0.00013 0.00038 0.00202 0.00240 2.02900 R11 2.65905 0.00701 -0.00024 0.01917 0.01933 2.67837 R12 4.15740 0.01988 0.00000 0.00000 0.00000 4.15740 R13 3.06473 0.00990 0.00831 0.14718 0.15719 3.22192 R14 3.56227 0.01263 0.01277 0.18596 0.19842 3.76069 R15 2.58553 0.00184 0.00007 0.00434 0.00436 2.58990 R16 2.83701 0.00770 -0.00027 0.02141 0.02112 2.85813 R17 2.07318 -0.00115 0.00029 -0.00077 -0.00048 2.07270 R18 2.72041 -0.00604 0.00088 -0.01305 -0.01210 2.70832 R19 2.04554 0.00084 -0.00027 0.00019 -0.00008 2.04546 R20 2.57537 0.00689 0.00023 0.01727 0.01761 2.59299 R21 2.04720 -0.00001 -0.00024 -0.00168 -0.00193 2.04527 R22 2.83239 0.00645 0.00065 0.02450 0.02515 2.85754 R23 2.08339 -0.00324 0.00063 -0.00429 -0.00366 2.07972 R24 2.86857 0.01231 -0.00119 0.03465 0.03251 2.90109 R25 2.12947 0.00066 -0.00569 -0.02781 -0.03411 2.09536 R26 2.06376 0.00600 -0.00075 0.01300 0.01225 2.07601 R27 2.05864 0.00438 -0.00096 0.00651 0.00555 2.06419 R28 2.18009 -0.00084 -0.00526 -0.03103 -0.03759 2.14251 A1 1.91838 0.00221 -0.00028 0.01180 0.01156 1.92994 A2 1.84386 0.00170 -0.00047 0.01526 0.01517 1.85902 A3 1.86754 -0.00389 0.00184 -0.00530 -0.00361 1.86392 A4 2.08120 -0.00122 0.00042 -0.00555 -0.00441 2.07679 A5 1.91517 -0.00123 -0.00103 -0.01213 -0.01279 1.90238 A6 1.82519 0.00200 -0.00025 -0.00442 -0.00654 1.81866 A7 1.86543 0.00105 -0.00114 0.00213 0.00050 1.86593 A8 1.68740 -0.00157 0.00032 -0.01148 -0.01137 1.67604 A9 1.60013 0.00313 -0.00179 -0.00026 -0.00312 1.59701 A10 1.90615 -0.00015 0.00026 -0.00165 -0.00238 1.90377 A11 1.89239 0.00353 -0.00208 0.00894 0.00700 1.89938 A12 2.38360 -0.00302 0.00325 0.00367 0.00730 2.39090 A13 2.38446 -0.00446 -0.00060 -0.01943 -0.02039 2.36407 A14 1.90169 0.00393 -0.00102 0.01252 0.01064 1.91233 A15 1.91807 0.00163 -0.00133 0.01878 0.01720 1.93527 A16 1.73540 0.00158 0.00509 0.04107 0.04314 1.77854 A17 1.88104 -0.00082 0.00018 -0.00396 -0.00324 1.87781 A18 1.36412 -0.00159 0.00251 0.01383 0.01473 1.37885 A19 1.60141 0.00053 -0.00227 -0.03155 -0.03368 1.56773 A20 2.16725 -0.00251 -0.00205 -0.01560 -0.01841 2.14884 A21 2.08489 0.00082 -0.00011 0.00967 0.00962 2.09451 A22 1.96528 0.00244 0.00031 0.02003 0.02005 1.98533 A23 2.04540 0.00458 -0.00008 0.01861 0.01788 2.06328 A24 2.12691 -0.00106 -0.00107 -0.00757 -0.00834 2.11857 A25 2.09162 -0.00326 0.00066 -0.00870 -0.00789 2.08372 A26 2.04239 0.00423 -0.00069 0.01493 0.01379 2.05618 A27 2.10096 -0.00388 0.00097 -0.01364 -0.01259 2.08837 A28 2.12823 -0.00030 -0.00064 -0.00274 -0.00327 2.12496 A29 2.17128 -0.00549 -0.00302 -0.03218 -0.03546 2.13582 A30 2.06697 0.00394 0.00018 0.02411 0.02433 2.09129 A31 1.98224 0.00188 0.00111 0.01468 0.01558 1.99782 A32 1.97302 0.00135 0.00084 0.00825 0.00803 1.98105 A33 1.79056 0.00134 -0.00093 0.00095 0.00125 1.79181 A34 1.95569 -0.00205 -0.00029 -0.01571 -0.01556 1.94013 A35 1.94415 -0.00143 0.00054 -0.02580 -0.02646 1.91770 A36 1.97436 -0.00109 0.00038 -0.00432 -0.00306 1.97130 A37 1.81049 0.00213 -0.00076 0.03876 0.03782 1.84832 A38 1.96693 -0.00127 -0.00073 -0.00090 -0.00131 1.96561 A39 1.96442 -0.00110 0.00049 -0.01877 -0.01867 1.94575 A40 1.76085 0.00333 -0.00120 0.03487 0.03295 1.79380 A41 1.97985 -0.00114 0.00148 -0.01708 -0.01576 1.96408 A42 1.88473 0.00172 -0.00042 0.01134 0.00877 1.89350 A43 1.89064 -0.00084 0.00009 -0.00172 0.00044 1.89108 A44 2.15730 -0.00179 0.00137 -0.03961 -0.03936 2.11794 A45 1.23981 -0.00238 -0.00763 -0.08036 -0.08344 1.15637 A46 2.33693 0.00131 0.00460 0.04519 0.04293 2.37986 A47 2.23663 0.00018 -0.00044 -0.01833 -0.01885 2.21778 D1 2.08403 -0.00110 -0.00318 0.01635 0.01365 2.09769 D2 -2.56190 0.00186 -0.00514 0.01279 0.00689 -2.55501 D3 -1.93248 0.00005 -0.00317 0.02803 0.02706 -1.90542 D4 -0.29523 0.00301 -0.00513 0.02447 0.02030 -0.27493 D5 0.00542 0.00143 -0.00288 0.02748 0.02476 0.03019 D6 1.64268 0.00438 -0.00484 0.02392 0.01800 1.66068 D7 1.54074 -0.00410 0.00027 -0.06429 -0.06542 1.47532 D8 -2.57461 -0.00050 -0.00021 -0.03908 -0.03956 -2.61416 D9 -0.42697 -0.00128 -0.00150 -0.06266 -0.06469 -0.49166 D10 -0.04704 0.00000 -0.00127 0.00614 0.00442 -0.04263 D11 -1.58346 -0.00023 0.00041 0.03459 0.03497 -1.54849 D12 -2.12773 0.00029 -0.00147 0.00179 -0.00031 -2.12804 D13 2.61905 0.00007 0.00021 0.03024 0.03024 2.64928 D14 1.90372 0.00121 -0.00117 0.01919 0.01712 1.92084 D15 0.36731 0.00099 0.00052 0.04764 0.04767 0.41498 D16 0.03928 -0.00225 0.00617 -0.05192 -0.04568 -0.00640 D17 -2.71713 -0.00200 0.00281 -0.07217 -0.06936 -2.78648 D18 -1.66243 -0.00166 0.00652 -0.03996 -0.03284 -1.69527 D19 1.86435 -0.00141 0.00317 -0.06021 -0.05652 1.80783 D20 -1.53767 -0.00427 0.00220 -0.09820 -0.09508 -1.63276 D21 0.33356 -0.00290 0.00084 -0.09686 -0.09570 0.23786 D22 -2.73240 -0.00224 0.00600 0.01423 0.02020 -2.71220 D23 -0.06983 0.00209 -0.00703 0.05612 0.04905 -0.02078 D24 -0.13593 0.00003 0.00826 0.04397 0.05238 -0.08355 D25 2.52664 0.00436 -0.00477 0.08587 0.08123 2.60787 D26 0.07244 -0.00114 0.00512 -0.03801 -0.03267 0.03976 D27 1.43597 -0.00261 0.00704 -0.03347 -0.02789 1.40808 D28 2.87065 -0.00006 -0.00415 -0.01895 -0.02211 2.84854 D29 -2.04900 -0.00153 -0.00223 -0.01441 -0.01733 -2.06633 D30 0.33056 0.00073 0.00012 0.04010 0.04078 0.37135 D31 -1.85380 0.00238 0.00595 0.12946 0.13891 -1.71488 D32 -0.26005 0.00043 0.00026 -0.02476 -0.02432 -0.28437 D33 2.03471 0.00039 -0.00020 -0.03048 -0.02950 2.00521 D34 -2.14147 0.00133 -0.00042 -0.02686 -0.02727 -2.16874 D35 0.15329 0.00128 -0.00087 -0.03258 -0.03244 0.12084 D36 0.52562 -0.00185 0.00896 -0.00858 0.00104 0.52666 D37 -2.82604 -0.00084 0.00584 0.00314 0.00932 -2.81673 D38 -3.02645 0.00098 0.00190 0.03832 0.04081 -2.98564 D39 -0.09492 0.00199 -0.00122 0.05004 0.04909 -0.04584 D40 -0.45404 0.00337 -0.00798 0.01877 0.01020 -0.44385 D41 1.81192 -0.00035 -0.00613 -0.02271 -0.02870 1.78322 D42 -2.45974 0.00006 -0.00648 -0.01319 -0.01807 -2.47781 D43 3.07342 0.00094 -0.00132 -0.02385 -0.02584 3.04758 D44 -0.94380 -0.00277 0.00054 -0.06532 -0.06474 -1.00854 D45 1.06772 -0.00236 0.00019 -0.05581 -0.05411 1.01362 D46 -0.05274 0.00066 -0.00031 0.01220 0.01204 -0.04070 D47 2.92886 0.00108 -0.00364 0.00210 -0.00180 2.92706 D48 -2.98871 -0.00058 0.00288 0.00067 0.00408 -2.98463 D49 -0.00711 -0.00016 -0.00045 -0.00943 -0.00977 -0.01687 D50 -0.47024 0.00071 -0.00856 -0.02002 -0.02900 -0.49924 D51 3.06911 -0.00084 -0.00201 -0.04416 -0.04668 3.02243 D52 2.83402 0.00062 -0.00525 -0.00871 -0.01397 2.82005 D53 0.09019 -0.00093 0.00130 -0.03285 -0.03166 0.05853 D54 0.50519 -0.00137 0.00897 0.02280 0.03217 0.53737 D55 2.60094 -0.00157 0.00947 -0.00336 0.00528 2.60622 D56 -1.75073 0.00077 0.00798 0.03547 0.04311 -1.70763 D57 -3.01719 0.00064 0.00263 0.04846 0.05154 -2.96566 D58 -0.92145 0.00044 0.00313 0.02230 0.02464 -0.89681 D59 1.01006 0.00278 0.00164 0.06112 0.06247 1.07254 D60 -0.04567 -0.00170 -0.00075 -0.02342 -0.02447 -0.07015 D61 -2.30373 0.00203 -0.00209 0.01921 0.01623 -2.28750 D62 1.88385 0.00262 -0.00284 0.02425 0.01958 1.90342 D63 -2.05110 -0.00330 -0.00046 -0.01301 -0.01387 -2.06497 D64 1.97403 0.00042 -0.00180 0.02962 0.02684 2.00086 D65 -0.12158 0.00101 -0.00254 0.03466 0.03018 -0.09140 D66 2.20065 -0.00434 -0.00010 -0.04197 -0.04188 2.15878 D67 -0.05740 -0.00061 -0.00144 0.00065 -0.00117 -0.05857 D68 -2.15301 -0.00002 -0.00219 0.00570 0.00217 -2.15084 D69 -0.94965 -0.00121 0.00253 0.04043 0.04283 -0.90682 D70 1.16600 0.00048 0.00325 0.03791 0.04004 1.20604 D71 -2.98790 -0.00028 0.00353 0.04279 0.04496 -2.94295 D72 2.36417 -0.00229 -0.00690 -0.12969 -0.13774 2.22642 D73 0.61003 0.00029 0.00167 -0.01685 -0.01533 0.59470 D74 0.29775 -0.00311 -0.00530 -0.14965 -0.15617 0.14158 D75 -1.45638 -0.00054 0.00327 -0.03681 -0.03376 -1.49014 D76 -1.85308 -0.00226 -0.00689 -0.13476 -0.14260 -1.99568 D77 2.67597 0.00031 0.00167 -0.02192 -0.02019 2.65578 Item Value Threshold Converged? Maximum Force 0.016154 0.000450 NO RMS Force 0.003406 0.000300 NO Maximum Displacement 0.240072 0.001800 NO RMS Displacement 0.050754 0.001200 NO Predicted change in Energy=-9.146263D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.247001 -0.392873 -0.152545 2 8 0 -5.014616 0.827308 -0.017613 3 6 0 -6.368582 0.440026 0.264654 4 6 0 -6.446386 -0.934771 0.295953 5 1 0 -3.798330 -0.454514 -1.140107 6 1 0 -3.585235 -0.454127 0.749254 7 1 0 -7.028253 1.267588 0.019589 8 1 0 -7.222400 -1.660924 0.143212 9 8 0 -5.173042 -1.488877 0.012407 10 6 0 -6.615598 -1.436766 2.431220 11 6 0 -7.809943 -0.796273 2.635223 12 6 0 -7.839294 0.632694 2.529397 13 6 0 -6.656176 1.280391 2.277383 14 6 0 -5.319657 0.724421 2.714634 15 6 0 -5.276637 -0.809760 2.749920 16 1 0 -6.585163 -2.530805 2.359268 17 1 0 -8.741924 -1.344343 2.686689 18 1 0 -8.790603 1.147034 2.486238 19 1 0 -6.656413 2.362721 2.077991 20 1 0 -4.631198 1.102959 1.932198 21 1 0 -4.866889 -1.195623 3.686076 22 1 0 -4.987650 1.183973 3.655622 23 1 0 -4.621549 -1.170777 1.897893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447854 0.000000 3 C 2.317085 1.436275 0.000000 4 C 2.309133 2.291988 1.377353 0.000000 5 H 1.086455 2.093421 3.062638 3.050429 0.000000 6 H 1.120236 2.067194 2.963337 2.936441 1.901341 7 H 3.243783 2.061544 1.086316 2.294631 3.839653 8 H 3.247834 3.330386 2.271068 1.073698 3.850531 9 O 1.444295 2.321791 2.283334 1.417334 2.070756 10 C 3.657295 3.699453 2.877042 2.200000 4.653622 11 C 4.541910 4.181795 3.037360 2.711210 5.519326 12 C 4.598823 3.808404 2.707245 3.063562 5.565669 13 C 3.809002 2.857799 2.200000 2.979433 4.780839 14 C 3.258781 2.751148 2.680210 3.142046 4.308521 15 C 3.107773 3.226126 2.988454 2.721378 4.176590 16 H 4.043137 4.403760 3.641449 2.612251 4.931840 17 H 5.401008 5.091379 3.831838 3.339591 6.314688 18 H 5.475291 4.541979 3.361767 3.824476 6.374804 19 H 4.286474 3.073199 2.658532 3.754094 5.144085 20 H 2.594471 2.006180 2.497736 3.181910 3.543791 21 H 3.970350 4.222722 4.078793 3.749105 4.998310 22 H 4.187737 3.690609 3.736187 4.231355 5.205587 23 H 2.224796 2.795713 2.883450 2.439660 3.228029 6 7 8 9 10 6 H 0.000000 7 H 3.918046 0.000000 8 H 3.879770 2.937544 0.000000 9 O 2.033417 3.322644 2.060723 0.000000 10 C 3.602456 3.646886 2.377696 2.816796 0.000000 11 C 4.639192 3.422295 2.702397 3.783136 1.370514 12 C 4.737837 2.712934 3.366767 4.236178 2.406186 13 C 3.843749 2.288283 3.677858 3.872810 2.721811 14 C 2.874006 3.236912 3.990303 3.496029 2.535846 15 C 2.643857 3.852044 3.362351 2.822395 1.512456 16 H 3.988020 4.483103 2.464481 2.930436 1.096825 17 H 5.580106 4.107587 2.979673 4.462017 2.143611 18 H 5.716352 3.033935 3.979154 5.114159 3.377824 19 H 4.374049 2.361058 4.500381 4.615391 3.816089 20 H 2.217636 3.071001 4.189732 3.270598 3.261452 21 H 3.288978 4.917522 4.279816 3.698050 2.165825 22 H 3.618993 4.170346 5.042279 4.522335 3.319285 23 H 1.704965 3.907157 3.175465 1.990073 2.081207 11 12 13 14 15 11 C 0.000000 12 C 1.433180 0.000000 13 C 2.402449 1.372149 0.000000 14 C 2.918962 2.528102 1.512143 0.000000 15 C 2.535937 2.948986 2.548559 1.535190 0.000000 16 H 2.141224 3.407273 3.812737 3.510596 2.197008 17 H 1.082413 2.179027 3.377441 3.999060 3.506850 18 H 2.181819 1.082311 2.148763 3.504031 4.030699 19 H 3.408868 2.143821 1.100543 2.208226 3.524189 20 H 3.769051 3.296919 2.061837 1.108816 2.178017 21 H 3.150451 3.676389 3.364017 2.198923 1.092324 22 H 3.595543 3.115151 2.166291 1.098579 2.208797 23 H 3.293899 3.742351 3.208107 2.178577 1.133765 16 17 18 19 20 16 H 0.000000 17 H 2.483247 0.000000 18 H 4.290290 2.499903 0.000000 19 H 4.902121 4.296766 2.489844 0.000000 20 H 4.147844 4.843203 4.196374 2.389509 0.000000 21 H 2.548646 4.004596 4.724742 4.295363 2.900882 22 H 4.246429 4.628801 3.978854 2.581305 1.761763 23 H 2.432760 4.198788 4.806185 4.081509 2.274016 21 22 23 21 H 0.000000 22 H 2.382853 0.000000 23 H 1.805106 2.961164 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.336936 -0.083649 0.297410 2 8 0 -1.597264 -1.168579 -0.312586 3 6 0 -0.545608 -0.572856 -1.088485 4 6 0 -0.626302 0.797756 -0.978895 5 1 0 -3.376565 -0.105882 -0.017330 6 1 0 -2.100278 -0.112767 1.391975 7 1 0 -0.205307 -1.291911 -1.828240 8 1 0 -0.315984 1.632875 -1.578150 9 8 0 -1.732373 1.144464 -0.163274 10 6 0 1.027146 1.349676 0.363302 11 6 0 2.031797 0.904310 -0.455621 12 6 0 2.132714 -0.504303 -0.699814 13 6 0 1.244595 -1.330471 -0.058344 14 6 0 0.637034 -0.981603 1.281707 15 6 0 0.462494 0.527853 1.500535 16 1 0 0.830088 2.424763 0.454852 17 1 0 2.616970 1.590453 -1.054285 18 1 0 2.779345 -0.866047 -1.488742 19 1 0 1.217353 -2.402450 -0.305960 20 1 0 -0.355858 -1.472865 1.233726 21 1 0 0.852821 0.858831 2.465558 22 1 0 1.177000 -1.473728 2.102148 23 1 0 -0.644087 0.771377 1.460558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9323311 1.1175918 1.0279318 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.3601653870 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999325 -0.031888 -0.005340 -0.017458 Ang= -4.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.465939584234E-02 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 1.0001 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 0.006185052 0.002492948 0.009881879 2 8 -0.012046612 -0.002398906 -0.005957000 3 6 0.006887190 0.003085435 -0.027420915 4 6 0.000769278 0.007057463 -0.019019718 5 1 0.001581374 0.001493065 -0.002930727 6 1 0.003494234 0.002002440 -0.008767344 7 1 0.002257461 -0.007800873 0.001992594 8 1 0.000260485 0.001611202 0.001243477 9 8 -0.010809909 -0.006972369 -0.006581780 10 6 -0.003631978 -0.008682763 0.027808437 11 6 0.002759577 0.003631327 -0.003935513 12 6 0.006061155 -0.003241641 -0.000894386 13 6 -0.008095137 0.008250664 0.027653926 14 6 -0.004939302 0.003546597 -0.006848727 15 6 -0.006261001 -0.000330938 -0.014361559 16 1 0.000350895 0.002443418 -0.001250559 17 1 -0.001665934 -0.000039544 0.000622919 18 1 -0.001295348 -0.000176506 0.000517570 19 1 0.001248006 -0.005174375 -0.001365960 20 1 0.012995601 0.001557735 0.003843035 21 1 -0.000546482 -0.000721495 0.003855639 22 1 -0.002966564 -0.001306886 0.003701061 23 1 0.007407958 -0.000325998 0.018213651 ------------------------------------------------------------------- Cartesian Forces: Max 0.027808437 RMS 0.008313182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019709445 RMS 0.003276025 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -9.13D-03 DEPred=-9.15D-03 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 5.61D-01 DXNew= 2.4000D+00 1.6820D+00 Trust test= 9.98D-01 RLast= 5.61D-01 DXMaxT set to 1.68D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01303 0.01459 0.01558 0.01657 0.01775 Eigenvalues --- 0.01925 0.02054 0.02116 0.02250 0.02327 Eigenvalues --- 0.02530 0.02827 0.03059 0.03444 0.03950 Eigenvalues --- 0.04749 0.05040 0.05545 0.06017 0.06079 Eigenvalues --- 0.06660 0.06996 0.08256 0.08429 0.09419 Eigenvalues --- 0.09944 0.11114 0.13730 0.14382 0.14758 Eigenvalues --- 0.14949 0.15099 0.15673 0.15815 0.17648 Eigenvalues --- 0.18605 0.20315 0.21143 0.24740 0.27387 Eigenvalues --- 0.28713 0.30190 0.30670 0.31959 0.32273 Eigenvalues --- 0.32543 0.33127 0.33898 0.34608 0.34860 Eigenvalues --- 0.34953 0.35054 0.35070 0.35624 0.36844 Eigenvalues --- 0.37566 0.42407 0.45474 0.46386 0.52811 Eigenvalues --- 0.571201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.70832842D-03 EMin= 1.30309726D-02 Quartic linear search produced a step of 0.48731. Iteration 1 RMS(Cart)= 0.03360013 RMS(Int)= 0.00211572 Iteration 2 RMS(Cart)= 0.00142837 RMS(Int)= 0.00141405 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00141405 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00141405 Iteration 1 RMS(Cart)= 0.00020288 RMS(Int)= 0.00007546 Iteration 2 RMS(Cart)= 0.00005368 RMS(Int)= 0.00008269 Iteration 3 RMS(Cart)= 0.00001596 RMS(Int)= 0.00008724 Iteration 4 RMS(Cart)= 0.00000480 RMS(Int)= 0.00008878 Iteration 5 RMS(Cart)= 0.00000144 RMS(Int)= 0.00008925 Iteration 6 RMS(Cart)= 0.00000043 RMS(Int)= 0.00008939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73605 0.00182 0.01613 0.00279 0.02002 2.75607 R2 2.05310 0.00323 0.00787 0.01019 0.01806 2.07116 R3 2.11694 -0.00121 -0.01335 -0.01779 -0.03085 2.08609 R4 2.72932 0.00637 0.00050 0.01855 0.01698 2.74630 R5 2.71417 -0.00726 0.00377 -0.01908 -0.01499 2.69917 R6 3.79113 0.00779 0.08411 0.08101 0.16487 3.95600 R7 2.60282 -0.00074 -0.00236 -0.00410 -0.00647 2.59635 R8 2.05284 -0.00776 -0.00014 -0.01800 -0.01814 2.03469 R9 4.15740 0.01911 0.00000 0.00000 0.00000 4.15740 R10 2.02900 -0.00145 0.00117 -0.00415 -0.00298 2.02601 R11 2.67837 0.00053 0.00942 -0.00109 0.00821 2.68658 R12 4.15740 0.01971 0.00000 0.00000 0.00000 4.15740 R13 3.22192 0.00660 0.07660 0.09514 0.17299 3.39490 R14 3.76069 0.00831 0.09669 0.09245 0.18860 3.94929 R15 2.58990 -0.00257 0.00213 -0.00324 -0.00079 2.58911 R16 2.85813 -0.00076 0.01029 -0.00124 0.00920 2.86733 R17 2.07270 -0.00235 -0.00023 -0.00868 -0.00891 2.06379 R18 2.70832 -0.00439 -0.00589 -0.01751 -0.02339 2.68493 R19 2.04546 0.00148 -0.00004 0.00543 0.00539 2.05086 R20 2.59299 -0.00383 0.00858 -0.01157 -0.00329 2.58970 R21 2.04527 0.00103 -0.00094 0.00324 0.00230 2.04757 R22 2.85754 -0.00243 0.01225 -0.00954 0.00261 2.86015 R23 2.07972 -0.00484 -0.00178 -0.01760 -0.01939 2.06034 R24 2.90109 0.00086 0.01584 -0.00594 0.00905 2.91014 R25 2.09536 0.00931 -0.01662 0.01331 -0.00349 2.09187 R26 2.07601 0.00173 0.00597 0.00432 0.01029 2.08630 R27 2.06419 0.00335 0.00271 0.01084 0.01354 2.07773 R28 2.14251 -0.00136 -0.01832 -0.02529 -0.04482 2.09769 A1 1.92994 -0.00148 0.00563 -0.02550 -0.01970 1.91024 A2 1.85902 0.00280 0.00739 0.01773 0.02547 1.88449 A3 1.86392 -0.00263 -0.00176 -0.00542 -0.00749 1.85643 A4 2.07679 -0.00144 -0.00215 -0.01178 -0.01322 2.06357 A5 1.90238 0.00118 -0.00623 0.00227 -0.00378 1.89860 A6 1.81866 0.00147 -0.00318 0.02570 0.02063 1.83929 A7 1.86593 0.00207 0.00024 0.00325 0.00263 1.86855 A8 1.67604 -0.00229 -0.00554 -0.02279 -0.02941 1.64662 A9 1.59701 0.00155 -0.00152 -0.00784 -0.00965 1.58736 A10 1.90377 0.00187 -0.00116 0.00583 0.00477 1.90855 A11 1.89938 0.00185 0.00341 0.01922 0.02240 1.92178 A12 2.39090 -0.00310 0.00356 -0.01620 -0.01292 2.37798 A13 2.36407 -0.00137 -0.00994 -0.01665 -0.02629 2.33778 A14 1.91233 0.00019 0.00519 0.00118 0.00524 1.91757 A15 1.93527 0.00106 0.00838 -0.00212 0.00617 1.94145 A16 1.77854 0.00105 0.02102 0.00243 0.02046 1.79901 A17 1.87781 -0.00155 -0.00158 -0.00673 -0.00740 1.87041 A18 1.37885 -0.00119 0.00718 -0.00219 0.00379 1.38264 A19 1.56773 0.00246 -0.01641 -0.00651 -0.02323 1.54450 A20 2.14884 -0.00108 -0.00897 -0.00507 -0.01430 2.13454 A21 2.09451 0.00069 0.00469 0.00784 0.01238 2.10688 A22 1.98533 0.00065 0.00977 0.00275 0.01214 1.99747 A23 2.06328 0.00033 0.00871 0.00032 0.00897 2.07225 A24 2.11857 0.00068 -0.00407 0.00658 0.00250 2.12107 A25 2.08372 -0.00079 -0.00385 -0.00442 -0.00843 2.07530 A26 2.05618 0.00176 0.00672 0.00317 0.00926 2.06544 A27 2.08837 -0.00174 -0.00614 -0.00604 -0.01200 2.07636 A28 2.12496 0.00005 -0.00160 0.00298 0.00166 2.12661 A29 2.13582 0.00101 -0.01728 0.00621 -0.01087 2.12495 A30 2.09129 0.00072 0.01185 0.00942 0.02136 2.11265 A31 1.99782 -0.00130 0.00759 -0.00744 -0.00043 1.99739 A32 1.98105 -0.00214 0.00391 -0.00842 -0.00467 1.97639 A33 1.79181 0.00518 0.00061 0.06202 0.06450 1.85631 A34 1.94013 -0.00095 -0.00758 -0.03270 -0.04289 1.89724 A35 1.91770 -0.00111 -0.01289 -0.00122 -0.01733 1.90037 A36 1.97130 -0.00071 -0.00149 -0.03100 -0.03255 1.93875 A37 1.84832 0.00045 0.01843 0.02341 0.04301 1.89133 A38 1.96561 0.00132 -0.00064 0.00619 0.00534 1.97095 A39 1.94575 -0.00211 -0.00910 -0.02369 -0.03339 1.91236 A40 1.79380 0.00129 0.01606 0.03882 0.05423 1.84803 A41 1.96408 -0.00079 -0.00768 -0.01982 -0.02789 1.93619 A42 1.89350 0.00086 0.00427 0.00044 0.00204 1.89554 A43 1.89108 -0.00036 0.00021 0.00419 0.00631 1.89739 A44 2.11794 -0.00100 -0.01918 -0.04137 -0.06157 2.05638 A45 1.15637 -0.00056 -0.04066 -0.02124 -0.05744 1.09893 A46 2.37986 0.00190 0.02092 0.01588 0.02503 2.40490 A47 2.21778 -0.00222 -0.00918 -0.06447 -0.07221 2.14558 D1 2.09769 -0.00079 0.00665 -0.00305 0.00411 2.10179 D2 -2.55501 0.00039 0.00336 -0.01799 -0.01489 -2.56990 D3 -1.90542 -0.00159 0.01319 -0.02308 -0.00809 -1.91351 D4 -0.27493 -0.00042 0.00989 -0.03802 -0.02708 -0.30202 D5 0.03019 0.00016 0.01207 0.01137 0.02331 0.05350 D6 1.66068 0.00133 0.00877 -0.00357 0.00432 1.66499 D7 1.47532 -0.00030 -0.03188 0.01464 -0.01826 1.45706 D8 -2.61416 -0.00093 -0.01928 -0.01353 -0.03283 -2.64699 D9 -0.49166 0.00089 -0.03153 0.00265 -0.02975 -0.52142 D10 -0.04263 -0.00095 0.00215 -0.03502 -0.03304 -0.07567 D11 -1.54849 -0.00352 0.01704 -0.02879 -0.01104 -1.55953 D12 -2.12804 0.00166 -0.00015 -0.00289 -0.00365 -2.13169 D13 2.64928 -0.00091 0.01474 0.00335 0.01836 2.66764 D14 1.92084 0.00177 0.00834 -0.00628 0.00152 1.92235 D15 0.41498 -0.00080 0.02323 -0.00004 0.02352 0.43850 D16 -0.00640 0.00076 -0.02226 0.01736 -0.00437 -0.01077 D17 -2.78648 0.00045 -0.03380 0.00523 -0.02929 -2.81578 D18 -1.69527 0.00255 -0.01600 0.04345 0.02927 -1.66600 D19 1.80783 0.00224 -0.02754 0.03131 0.00435 1.81218 D20 -1.63276 0.00029 -0.04634 -0.01652 -0.06178 -1.69454 D21 0.23786 0.00242 -0.04664 -0.01555 -0.06161 0.17626 D22 -2.71220 -0.00153 0.00984 0.01136 0.02060 -2.69159 D23 -0.02078 -0.00149 0.02390 -0.04048 -0.01733 -0.03811 D24 -0.08355 0.00115 0.02553 0.04292 0.06851 -0.01504 D25 2.60787 0.00119 0.03958 -0.00892 0.03057 2.63845 D26 0.03976 0.00152 -0.01592 0.04710 0.03182 0.07159 D27 1.40808 0.00117 -0.01359 0.04315 0.02890 1.43698 D28 2.84854 0.00093 -0.01077 0.00446 -0.00604 2.84250 D29 -2.06633 0.00058 -0.00845 0.00051 -0.00896 -2.07529 D30 0.37135 -0.00065 0.01987 -0.00775 0.01299 0.38434 D31 -1.71488 0.00293 0.06769 0.10474 0.17528 -1.53961 D32 -0.28437 0.00133 -0.01185 0.01028 -0.00193 -0.28630 D33 2.00521 0.00320 -0.01437 0.01215 0.00039 2.00561 D34 -2.16874 0.00335 -0.01329 0.01568 0.00111 -2.16763 D35 0.12084 0.00521 -0.01581 0.01754 0.00344 0.12428 D36 0.52666 -0.00191 0.00051 -0.00896 -0.00759 0.51907 D37 -2.81673 -0.00078 0.00454 0.00454 0.00962 -2.80711 D38 -2.98564 -0.00091 0.01989 0.00980 0.03019 -2.95545 D39 -0.04584 0.00022 0.02392 0.02330 0.04740 0.00156 D40 -0.44385 0.00127 0.00497 -0.00062 0.00339 -0.44046 D41 1.78322 -0.00047 -0.01399 -0.04210 -0.05593 1.72729 D42 -2.47781 -0.00111 -0.00880 -0.02648 -0.03472 -2.51253 D43 3.04758 0.00028 -0.01259 -0.01944 -0.03269 3.01489 D44 -1.00854 -0.00145 -0.03155 -0.06092 -0.09202 -1.10055 D45 1.01362 -0.00209 -0.02637 -0.04529 -0.07081 0.94281 D46 -0.04070 0.00031 0.00587 0.00845 0.01464 -0.02606 D47 2.92706 0.00075 -0.00088 0.00943 0.00810 2.93517 D48 -2.98463 -0.00097 0.00199 -0.00608 -0.00334 -2.98798 D49 -0.01687 -0.00053 -0.00476 -0.00509 -0.00988 -0.02675 D50 -0.49924 0.00046 -0.01413 -0.00581 -0.02079 -0.52003 D51 3.02243 -0.00061 -0.02275 -0.02998 -0.05407 2.96836 D52 2.82005 0.00020 -0.00681 -0.00587 -0.01265 2.80740 D53 0.05853 -0.00088 -0.01543 -0.03004 -0.04593 0.01260 D54 0.53737 -0.00185 0.01568 -0.00547 0.01071 0.54808 D55 2.60622 -0.00103 0.00257 0.02721 0.02832 2.63454 D56 -1.70763 0.00176 0.02101 0.07268 0.09212 -1.61550 D57 -2.96566 -0.00045 0.02511 0.02072 0.04656 -2.91910 D58 -0.89681 0.00036 0.01201 0.05340 0.06417 -0.83263 D59 1.07254 0.00316 0.03044 0.09887 0.12797 1.20051 D60 -0.07015 0.00084 -0.01193 0.00895 -0.00282 -0.07296 D61 -2.28750 0.00327 0.00791 0.05274 0.05991 -2.22759 D62 1.90342 0.00363 0.00954 0.05958 0.06786 1.97129 D63 -2.06497 -0.00361 -0.00676 -0.06227 -0.06901 -2.13398 D64 2.00086 -0.00118 0.01308 -0.01848 -0.00629 1.99458 D65 -0.09140 -0.00082 0.01471 -0.01164 0.00167 -0.08974 D66 2.15878 -0.00298 -0.02041 -0.07122 -0.09102 2.06776 D67 -0.05857 -0.00055 -0.00057 -0.02743 -0.02830 -0.08687 D68 -2.15084 -0.00019 0.00106 -0.02059 -0.02034 -2.17118 D69 -0.90682 0.00131 0.02087 0.03031 0.04986 -0.85696 D70 1.20604 0.00117 0.01951 0.05447 0.07230 1.27834 D71 -2.94295 -0.00004 0.02191 0.03067 0.04889 -2.89406 D72 2.22642 0.00110 -0.06712 -0.06555 -0.13369 2.09274 D73 0.59470 0.00289 -0.00747 0.02748 0.01937 0.61406 D74 0.14158 -0.00147 -0.07610 -0.09273 -0.17020 -0.02862 D75 -1.49014 0.00033 -0.01645 0.00030 -0.01715 -1.50729 D76 -1.99568 -0.00082 -0.06949 -0.07144 -0.14137 -2.13705 D77 2.65578 0.00098 -0.00984 0.02159 0.01169 2.66747 Item Value Threshold Converged? Maximum Force 0.008273 0.000450 NO RMS Force 0.002311 0.000300 NO Maximum Displacement 0.154967 0.001800 NO RMS Displacement 0.033386 0.001200 NO Predicted change in Energy=-5.218391D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.235913 -0.393845 -0.185109 2 8 0 -5.014598 0.832719 -0.057578 3 6 0 -6.354282 0.448031 0.254542 4 6 0 -6.433489 -0.922541 0.308775 5 1 0 -3.806634 -0.450549 -1.191960 6 1 0 -3.551185 -0.453994 0.678691 7 1 0 -7.030939 1.258429 0.043113 8 1 0 -7.227081 -1.628321 0.162053 9 8 0 -5.171400 -1.492558 -0.012746 10 6 0 -6.620783 -1.446196 2.437321 11 6 0 -7.807259 -0.792562 2.642743 12 6 0 -7.833284 0.624248 2.539532 13 6 0 -6.659956 1.278459 2.268729 14 6 0 -5.321043 0.728661 2.711212 15 6 0 -5.279638 -0.810215 2.752188 16 1 0 -6.592959 -2.533293 2.336568 17 1 0 -8.747066 -1.330814 2.712396 18 1 0 -8.790703 1.130572 2.507598 19 1 0 -6.652291 2.340419 2.021953 20 1 0 -4.577537 1.087544 1.973794 21 1 0 -4.922684 -1.167756 3.728725 22 1 0 -5.069655 1.159069 3.696310 23 1 0 -4.582158 -1.166824 1.965704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.458449 0.000000 3 C 2.321537 1.428341 0.000000 4 C 2.313608 2.286570 1.373930 0.000000 5 H 1.096012 2.095894 3.064363 3.061919 0.000000 6 H 1.103912 2.083098 2.975047 2.943476 1.888015 7 H 3.254884 2.063250 1.076714 2.276873 3.852551 8 H 3.254465 3.316631 2.254234 1.072120 3.862635 9 O 1.453278 2.330989 2.288349 1.421677 2.083006 10 C 3.697592 3.741365 2.902352 2.200000 4.699194 11 C 4.572771 4.210966 3.058385 2.711373 5.552199 12 C 4.626149 3.838415 2.727577 3.054219 5.594025 13 C 3.833264 2.884025 2.200000 2.955860 4.807004 14 C 3.290320 2.787640 2.679843 3.120209 4.349565 15 C 3.144907 3.265619 2.996043 2.704488 4.225565 16 H 4.061005 4.421900 3.644186 2.594590 4.954991 17 H 5.442789 5.126885 3.864033 3.361059 6.358201 18 H 5.506417 4.574693 3.387960 3.821852 6.405280 19 H 4.264529 3.046252 2.606469 3.691850 5.120205 20 H 2.640471 2.093426 2.553748 3.202700 3.603057 21 H 4.048295 4.283274 4.090255 3.746828 5.096380 22 H 4.262873 3.768450 3.741872 4.203396 5.299176 23 H 2.311575 2.877299 2.945548 2.496500 3.329463 6 7 8 9 10 6 H 0.000000 7 H 3.930018 0.000000 8 H 3.893350 2.895849 0.000000 9 O 2.044945 3.320984 2.067561 0.000000 10 C 3.674190 3.635307 2.361697 2.847049 0.000000 11 C 4.699606 3.401075 2.681217 3.806490 1.370096 12 C 4.791837 2.697786 3.330759 4.252131 2.401530 13 C 3.897958 2.256413 3.634431 3.885804 2.730148 14 C 2.943163 3.212966 3.960626 3.517976 2.548400 15 C 2.722835 3.832158 3.342249 2.849942 1.517327 16 H 4.040350 4.452967 2.439180 2.936535 1.092110 17 H 5.648181 4.095649 2.983809 4.498661 2.147105 18 H 5.771334 3.030974 3.944361 5.131501 3.369455 19 H 4.385197 2.286895 4.420465 4.585276 3.809459 20 H 2.259874 3.126646 4.204571 3.309977 3.287788 21 H 3.419528 4.890281 4.271242 3.763770 2.151463 22 H 3.743494 4.147573 4.991493 4.560546 3.283056 23 H 1.796506 3.946484 3.234463 2.089874 2.111033 11 12 13 14 15 11 C 0.000000 12 C 1.420803 0.000000 13 C 2.396940 1.370410 0.000000 14 C 2.915489 2.520264 1.513525 0.000000 15 C 2.530050 2.936667 2.549818 1.539979 0.000000 16 H 2.144390 3.398480 3.812945 3.521147 2.206026 17 H 1.085267 2.164982 3.370634 3.997383 3.506517 18 H 2.164225 1.083529 2.149188 3.498790 4.019211 19 H 3.396307 2.146596 1.090282 2.201150 3.513391 20 H 3.796498 3.336853 2.111849 1.106970 2.168025 21 H 3.104980 3.618985 3.336716 2.188703 1.099489 22 H 3.523257 3.043323 2.140397 1.104023 2.193978 23 H 3.316584 3.755933 3.223117 2.166702 1.110047 16 17 18 19 20 16 H 0.000000 17 H 2.495471 0.000000 18 H 4.275890 2.470277 0.000000 19 H 4.884217 4.282843 2.504474 0.000000 20 H 4.159807 4.876368 4.247066 2.424174 0.000000 21 H 2.567608 3.960481 4.662085 4.267541 2.878417 22 H 4.219347 4.548731 3.906411 2.589169 1.792862 23 H 2.459288 4.234489 4.825301 4.073005 2.254388 21 22 23 21 H 0.000000 22 H 2.331688 0.000000 23 H 1.795606 2.939801 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.359967 -0.059131 0.312169 2 8 0 -1.632200 -1.168914 -0.292652 3 6 0 -0.570462 -0.603577 -1.062889 4 6 0 -0.621330 0.766382 -0.971752 5 1 0 -3.404370 -0.083809 -0.019276 6 1 0 -2.155985 -0.068945 1.397027 7 1 0 -0.208277 -1.322572 -1.777858 8 1 0 -0.292908 1.566865 -1.604846 9 8 0 -1.739666 1.157142 -0.185752 10 6 0 1.053871 1.361347 0.324289 11 6 0 2.044308 0.874957 -0.487882 12 6 0 2.131007 -0.528134 -0.694037 13 6 0 1.236165 -1.337638 -0.044434 14 6 0 0.647726 -0.958613 1.297519 15 6 0 0.491306 0.561915 1.484768 16 1 0 0.846264 2.432541 0.370626 17 1 0 2.648271 1.533915 -1.103355 18 1 0 2.778606 -0.904459 -1.476999 19 1 0 1.155539 -2.396983 -0.289390 20 1 0 -0.352776 -1.430052 1.343598 21 1 0 0.961330 0.892735 2.422057 22 1 0 1.274706 -1.394514 2.094860 23 1 0 -0.591212 0.804398 1.524277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9382385 1.1048051 1.0155453 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6191717090 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.011540 -0.003843 0.003777 Ang= 1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.160904727551E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0000 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 -0.003136319 0.001908607 0.001796445 2 8 -0.005329163 -0.005369373 -0.003138400 3 6 0.007952607 0.000096529 -0.024015770 4 6 0.002333467 0.001804390 -0.022519720 5 1 -0.000475237 0.001041365 0.000878336 6 1 0.003933423 0.002385859 -0.003308799 7 1 0.000601040 -0.003278161 -0.000476032 8 1 0.000411582 -0.000403402 0.001089711 9 8 -0.008306738 0.000628199 -0.002665591 10 6 0.001179466 -0.003752050 0.022236231 11 6 0.001418095 -0.007650368 -0.000468056 12 6 0.002946426 0.006847473 -0.001969411 13 6 -0.001115848 0.005117161 0.022803956 14 6 -0.006847343 0.000263036 -0.001953788 15 6 -0.010950093 0.000287056 -0.003339026 16 1 0.000676589 0.000960376 0.000008350 17 1 -0.000596387 -0.000631196 0.000002153 18 1 -0.001096217 0.001048030 0.000270129 19 1 0.000145775 -0.000129487 0.000006242 20 1 0.007579448 0.003629184 0.004100670 21 1 0.000235994 -0.000943803 0.001675043 22 1 0.000244147 -0.000136061 0.000611332 23 1 0.008195283 -0.003723363 0.008375995 ------------------------------------------------------------------- Cartesian Forces: Max 0.024015770 RMS 0.006560794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019490311 RMS 0.002832772 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.27D-03 DEPred=-5.22D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-01 DXNew= 2.8288D+00 1.7689D+00 Trust test= 1.20D+00 RLast= 5.90D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00965 0.01451 0.01517 0.01640 0.01830 Eigenvalues --- 0.01921 0.02058 0.02128 0.02309 0.02346 Eigenvalues --- 0.02574 0.02885 0.03202 0.03539 0.04185 Eigenvalues --- 0.04858 0.05162 0.05770 0.05894 0.06111 Eigenvalues --- 0.06638 0.07050 0.07810 0.08161 0.09338 Eigenvalues --- 0.09946 0.10765 0.13762 0.14413 0.14771 Eigenvalues --- 0.15060 0.15171 0.15704 0.15887 0.17720 Eigenvalues --- 0.18492 0.20412 0.21183 0.24650 0.27697 Eigenvalues --- 0.29023 0.30332 0.30801 0.32086 0.32424 Eigenvalues --- 0.32507 0.32685 0.33777 0.34686 0.34723 Eigenvalues --- 0.34959 0.35063 0.35068 0.36398 0.37427 Eigenvalues --- 0.38603 0.42158 0.45220 0.46447 0.52795 Eigenvalues --- 0.567301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.68031664D-03 EMin= 9.64791905D-03 Quartic linear search produced a step of 0.60900. Iteration 1 RMS(Cart)= 0.04080319 RMS(Int)= 0.00291074 Iteration 2 RMS(Cart)= 0.00270057 RMS(Int)= 0.00170792 Iteration 3 RMS(Cart)= 0.00000803 RMS(Int)= 0.00170790 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00170790 Iteration 1 RMS(Cart)= 0.00025544 RMS(Int)= 0.00009500 Iteration 2 RMS(Cart)= 0.00007022 RMS(Int)= 0.00010424 Iteration 3 RMS(Cart)= 0.00002066 RMS(Int)= 0.00011004 Iteration 4 RMS(Cart)= 0.00000612 RMS(Int)= 0.00011197 Iteration 5 RMS(Cart)= 0.00000182 RMS(Int)= 0.00011256 Iteration 6 RMS(Cart)= 0.00000054 RMS(Int)= 0.00011274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75607 -0.00307 0.01219 -0.01344 -0.00040 2.75567 R2 2.07116 -0.00105 0.01100 -0.00518 0.00581 2.07698 R3 2.08609 0.00160 -0.01879 -0.00287 -0.02342 2.06267 R4 2.74630 0.00195 0.01034 -0.00480 0.00270 2.74900 R5 2.69917 -0.00562 -0.00913 -0.01102 -0.02014 2.67904 R6 3.95600 0.00754 0.10041 0.10011 0.20219 4.15819 R7 2.59635 0.00234 -0.00394 0.01058 0.00613 2.60248 R8 2.03469 -0.00275 -0.01105 -0.00287 -0.01392 2.02077 R9 4.15740 0.01949 0.00000 0.00000 0.00000 4.15740 R10 2.02601 -0.00019 -0.00182 0.00097 -0.00084 2.02517 R11 2.68658 -0.00377 0.00500 -0.01080 -0.00648 2.68010 R12 4.15740 0.01937 0.00000 0.00000 0.00000 4.15740 R13 3.39490 0.00282 0.10535 0.08449 0.19096 3.58587 R14 3.94929 0.00683 0.11486 0.10703 0.22338 4.17267 R15 2.58911 -0.00172 -0.00048 -0.00135 -0.00131 2.58779 R16 2.86733 -0.00500 0.00561 -0.01957 -0.01377 2.85357 R17 2.06379 -0.00094 -0.00543 -0.00277 -0.00820 2.05559 R18 2.68493 0.00708 -0.01424 0.02935 0.01534 2.70027 R19 2.05086 0.00083 0.00328 0.00267 0.00595 2.05681 R20 2.58970 -0.00193 -0.00200 -0.00161 -0.00390 2.58580 R21 2.04757 0.00145 0.00140 0.00501 0.00641 2.05399 R22 2.86015 -0.00443 0.00159 -0.01458 -0.01340 2.84675 R23 2.06034 -0.00013 -0.01181 0.00186 -0.00995 2.05039 R24 2.91014 0.00110 0.00551 0.00556 0.01047 2.92060 R25 2.09187 0.00581 -0.00212 -0.00100 -0.00263 2.08924 R26 2.08630 0.00055 0.00627 0.00201 0.00827 2.09457 R27 2.07773 0.00187 0.00825 0.00605 0.01430 2.09203 R28 2.09769 0.00368 -0.02730 0.00125 -0.02624 2.07145 A1 1.91024 -0.00135 -0.01200 -0.01455 -0.02628 1.88395 A2 1.88449 0.00133 0.01551 0.00434 0.02021 1.90470 A3 1.85643 -0.00032 -0.00456 0.00669 0.00200 1.85843 A4 2.06357 -0.00120 -0.00805 -0.00944 -0.01695 2.04662 A5 1.89860 0.00036 -0.00230 -0.00388 -0.00596 1.89264 A6 1.83929 0.00133 0.01256 0.01973 0.02976 1.86905 A7 1.86855 0.00074 0.00160 -0.00164 -0.00102 1.86754 A8 1.64662 -0.00118 -0.01791 -0.01007 -0.02922 1.61740 A9 1.58736 0.00289 -0.00588 0.02749 0.02195 1.60931 A10 1.90855 0.00098 0.00291 0.00122 0.00468 1.91322 A11 1.92178 0.00084 0.01364 0.00316 0.01648 1.93826 A12 2.37798 -0.00164 -0.00787 -0.01021 -0.01822 2.35976 A13 2.33778 0.00114 -0.01601 0.00932 -0.00621 2.33157 A14 1.91757 -0.00124 0.00319 -0.00381 -0.00169 1.91588 A15 1.94145 0.00014 0.00376 -0.00057 0.00317 1.94462 A16 1.79901 0.00039 0.01246 0.00632 0.01808 1.81709 A17 1.87041 -0.00013 -0.00451 -0.00078 -0.00406 1.86634 A18 1.38264 -0.00087 0.00231 0.00038 0.00190 1.38453 A19 1.54450 0.00336 -0.01415 0.03149 0.01734 1.56185 A20 2.13454 0.00009 -0.00871 -0.00023 -0.00927 2.12527 A21 2.10688 0.00053 0.00754 0.00737 0.01475 2.12164 A22 1.99747 -0.00055 0.00739 -0.00353 0.00348 2.00095 A23 2.07225 -0.00125 0.00546 -0.00298 0.00267 2.07493 A24 2.12107 0.00035 0.00153 -0.00249 -0.00113 2.11995 A25 2.07530 0.00097 -0.00513 0.00643 0.00101 2.07630 A26 2.06544 -0.00043 0.00564 0.00068 0.00571 2.07114 A27 2.07636 0.00065 -0.00731 0.00669 -0.00048 2.07589 A28 2.12661 -0.00014 0.00101 -0.00406 -0.00283 2.12378 A29 2.12495 0.00059 -0.00662 -0.00098 -0.00772 2.11723 A30 2.11265 -0.00008 0.01301 0.00089 0.01412 2.12678 A31 1.99739 -0.00036 -0.00026 0.00011 -0.00057 1.99682 A32 1.97639 -0.00007 -0.00284 0.00486 0.00268 1.97907 A33 1.85631 0.00115 0.03928 -0.01403 0.02725 1.88356 A34 1.89724 -0.00037 -0.02612 0.00336 -0.02588 1.87136 A35 1.90037 -0.00017 -0.01055 0.00690 -0.00767 1.89270 A36 1.93875 -0.00030 -0.01982 -0.00249 -0.02210 1.91665 A37 1.89133 -0.00019 0.02619 0.00080 0.02870 1.92003 A38 1.97095 0.00165 0.00325 0.00695 0.00965 1.98060 A39 1.91236 -0.00105 -0.02033 -0.00156 -0.02254 1.88983 A40 1.84803 0.00010 0.03303 -0.00523 0.02917 1.87720 A41 1.93619 -0.00005 -0.01699 0.00228 -0.01420 1.92199 A42 1.89554 -0.00061 0.00124 -0.00421 -0.00607 1.88947 A43 1.89739 -0.00008 0.00384 0.00125 0.00573 1.90312 A44 2.05638 -0.00040 -0.03749 -0.03475 -0.07286 1.98352 A45 1.09893 -0.00022 -0.03498 -0.02576 -0.05803 1.04090 A46 2.40490 0.00006 0.01525 -0.00607 -0.00651 2.39839 A47 2.14558 -0.00107 -0.04397 -0.04410 -0.08781 2.05777 D1 2.10179 -0.00147 0.00250 -0.02571 -0.02304 2.07876 D2 -2.56990 0.00127 -0.00907 -0.00011 -0.00914 -2.57904 D3 -1.91351 -0.00301 -0.00493 -0.04508 -0.04888 -1.96239 D4 -0.30202 -0.00027 -0.01649 -0.01949 -0.03498 -0.33700 D5 0.05350 -0.00103 0.01420 -0.01734 -0.00395 0.04955 D6 1.66499 0.00171 0.00263 0.00826 0.00995 1.67494 D7 1.45706 0.00141 -0.01112 0.01324 0.00115 1.45822 D8 -2.64699 -0.00021 -0.01999 -0.01016 -0.03011 -2.67710 D9 -0.52142 0.00055 -0.01812 -0.00562 -0.02546 -0.54688 D10 -0.07567 0.00054 -0.02012 0.02012 0.00039 -0.07528 D11 -1.55953 -0.00279 -0.00672 -0.01384 -0.01961 -1.57913 D12 -2.13169 0.00212 -0.00222 0.03558 0.03303 -2.09866 D13 2.66764 -0.00122 0.01118 0.00162 0.01303 2.68067 D14 1.92235 0.00250 0.00092 0.03678 0.03825 1.96061 D15 0.43850 -0.00084 0.01433 0.00282 0.01826 0.45676 D16 -0.01077 0.00108 -0.00266 0.00795 0.00629 -0.00448 D17 -2.81578 0.00113 -0.01784 0.02284 0.00452 -2.81126 D18 -1.66600 0.00139 0.01783 0.01005 0.03015 -1.63585 D19 1.81218 0.00143 0.00265 0.02494 0.02838 1.84055 D20 -1.69454 0.00022 -0.03763 -0.01022 -0.04573 -1.74027 D21 0.17626 0.00115 -0.03752 -0.00995 -0.04655 0.12970 D22 -2.69159 -0.00078 0.01255 -0.00691 0.00481 -2.68678 D23 -0.03811 -0.00079 -0.01055 0.00511 -0.00631 -0.04442 D24 -0.01504 0.00017 0.04172 -0.02232 0.01957 0.00452 D25 2.63845 0.00016 0.01862 -0.01031 0.00844 2.64689 D26 0.07159 0.00005 0.01938 -0.01639 0.00333 0.07491 D27 1.43698 0.00023 0.01760 -0.00581 0.01114 1.44811 D28 2.84250 0.00044 -0.00368 -0.00402 -0.00768 2.83482 D29 -2.07529 0.00062 -0.00546 0.00656 0.00013 -2.07516 D30 0.38434 -0.00091 0.00791 -0.00459 0.00494 0.38928 D31 -1.53961 0.00093 0.10674 0.08591 0.19328 -1.34633 D32 -0.28630 0.00062 -0.00118 0.00369 0.00143 -0.28487 D33 2.00561 0.00071 0.00024 -0.00938 -0.00497 2.00064 D34 -2.16763 0.00137 0.00068 0.01108 0.00927 -2.15836 D35 0.12428 0.00147 0.00209 -0.00199 0.00287 0.12715 D36 0.51907 -0.00093 -0.00462 -0.00929 -0.01317 0.50590 D37 -2.80711 -0.00035 0.00586 -0.00256 0.00375 -2.80336 D38 -2.95545 -0.00075 0.01839 0.00327 0.02217 -2.93328 D39 0.00156 -0.00017 0.02887 0.01000 0.03908 0.04064 D40 -0.44046 -0.00008 0.00207 0.00311 0.00422 -0.43623 D41 1.72729 0.00025 -0.03406 0.00989 -0.02407 1.70322 D42 -2.51253 -0.00031 -0.02115 0.00773 -0.01315 -2.52569 D43 3.01489 -0.00043 -0.01991 -0.01062 -0.03106 2.98383 D44 -1.10055 -0.00009 -0.05604 -0.00384 -0.05935 -1.15990 D45 0.94281 -0.00066 -0.04312 -0.00600 -0.04843 0.89438 D46 -0.02606 0.00012 0.00892 0.00107 0.01037 -0.01568 D47 2.93517 0.00053 0.00494 0.02070 0.02527 2.96043 D48 -2.98798 -0.00038 -0.00204 -0.00455 -0.00588 -2.99385 D49 -0.02675 0.00003 -0.00602 0.01508 0.00902 -0.01774 D50 -0.52003 0.00069 -0.01266 0.01141 -0.00200 -0.52202 D51 2.96836 0.00026 -0.03293 0.01132 -0.02291 2.94545 D52 2.80740 0.00018 -0.00770 -0.01000 -0.01761 2.78979 D53 0.01260 -0.00025 -0.02797 -0.01008 -0.03852 -0.02593 D54 0.54808 -0.00080 0.00652 -0.01315 -0.00610 0.54197 D55 2.63454 -0.00030 0.01725 -0.01107 0.00433 2.63887 D56 -1.61550 -0.00009 0.05610 -0.01583 0.03892 -1.57658 D57 -2.91910 -0.00036 0.02836 -0.01290 0.01624 -2.90286 D58 -0.83263 0.00015 0.03908 -0.01082 0.02667 -0.80596 D59 1.20051 0.00035 0.07793 -0.01558 0.06127 1.26178 D60 -0.07296 0.00050 -0.00171 0.00520 0.00393 -0.06903 D61 -2.22759 0.00070 0.03649 0.00039 0.03699 -2.19060 D62 1.97129 0.00121 0.04133 0.00013 0.04213 2.01342 D63 -2.13398 -0.00078 -0.04203 0.01513 -0.02674 -2.16072 D64 1.99458 -0.00058 -0.00383 0.01032 0.00631 2.00089 D65 -0.08974 -0.00007 0.00101 0.01006 0.01146 -0.07828 D66 2.06776 -0.00026 -0.05543 0.01129 -0.04383 2.02392 D67 -0.08687 -0.00006 -0.01723 0.00648 -0.01078 -0.09765 D68 -2.17118 0.00044 -0.01239 0.00622 -0.00563 -2.17681 D69 -0.85696 -0.00056 0.03036 0.01682 0.04532 -0.81164 D70 1.27834 -0.00006 0.04403 0.01825 0.06044 1.33878 D71 -2.89406 -0.00063 0.02977 0.01979 0.04609 -2.84797 D72 2.09274 0.00050 -0.08142 -0.09697 -0.17703 1.91571 D73 0.61406 0.00194 0.01179 -0.00660 0.00325 0.61731 D74 -0.02862 -0.00118 -0.10365 -0.09995 -0.20217 -0.23079 D75 -1.50729 0.00026 -0.01044 -0.00957 -0.02189 -1.52919 D76 -2.13705 -0.00071 -0.08609 -0.10095 -0.18479 -2.32184 D77 2.66747 0.00073 0.00712 -0.01057 -0.00451 2.66295 Item Value Threshold Converged? Maximum Force 0.006973 0.000450 NO RMS Force 0.001611 0.000300 NO Maximum Displacement 0.183922 0.001800 NO RMS Displacement 0.042106 0.001200 NO Predicted change in Energy=-2.932566D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.270660 -0.389448 -0.203141 2 8 0 -5.051922 0.835355 -0.076874 3 6 0 -6.378419 0.449898 0.241967 4 6 0 -6.456762 -0.923258 0.312059 5 1 0 -3.877906 -0.436327 -1.228589 6 1 0 -3.546632 -0.437581 0.612264 7 1 0 -7.068575 1.239691 0.033603 8 1 0 -7.253494 -1.626047 0.171378 9 8 0 -5.199878 -1.492845 -0.015406 10 6 0 -6.592932 -1.456977 2.441990 11 6 0 -7.782089 -0.798040 2.606215 12 6 0 -7.801460 0.627052 2.503473 13 6 0 -6.625453 1.283881 2.262721 14 6 0 -5.308099 0.731277 2.740793 15 6 0 -5.272387 -0.813016 2.790843 16 1 0 -6.552679 -2.537137 2.320006 17 1 0 -8.727056 -1.335636 2.657983 18 1 0 -8.759694 1.138449 2.462685 19 1 0 -6.600872 2.335838 1.998057 20 1 0 -4.521571 1.076965 2.044965 21 1 0 -4.975701 -1.154562 3.801238 22 1 0 -5.127020 1.144328 3.753291 23 1 0 -4.531273 -1.163179 2.063031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.458237 0.000000 3 C 2.311984 1.417685 0.000000 4 C 2.308556 2.284199 1.377174 0.000000 5 H 1.099089 2.078927 3.033232 3.043222 0.000000 6 H 1.091521 2.088342 2.990611 2.965613 1.870423 7 H 3.246301 2.059753 1.069347 2.264994 3.818709 8 H 3.250652 3.311653 2.253949 1.071674 3.843168 9 O 1.454709 2.333707 2.286799 1.418246 2.082224 10 C 3.678217 3.738205 2.919296 2.200001 4.678274 11 C 4.515480 4.161821 3.019488 2.652418 5.484451 12 C 4.563505 3.776445 2.677842 3.002327 5.518454 13 C 3.798098 2.854974 2.199999 2.950423 4.764176 14 C 3.316482 2.831202 2.732927 3.155260 4.377756 15 C 3.185405 3.315046 3.052053 2.749412 4.271101 16 H 4.023239 4.401251 3.642937 2.577917 4.915317 17 H 5.379662 5.069443 3.813313 3.290539 6.279208 18 H 5.439901 4.504309 3.328087 3.765544 6.319595 19 H 4.207416 2.992664 2.586524 3.672201 5.050811 20 H 2.695793 2.200420 2.663062 3.278540 3.663402 21 H 4.137334 4.359510 4.148532 3.797553 5.198093 22 H 4.328876 3.843340 3.791784 4.229090 5.373814 23 H 2.408758 2.973955 3.054544 2.613614 3.433652 6 7 8 9 10 6 H 0.000000 7 H 3.943624 0.000000 8 H 3.917609 2.875000 0.000000 9 O 2.059314 3.310768 2.066390 0.000000 10 C 3.696892 3.646722 2.370781 2.825010 0.000000 11 C 4.695196 3.358538 2.625535 3.744791 1.369402 12 C 4.776366 2.648150 3.288676 4.196063 2.409875 13 C 3.894429 2.273164 3.638107 3.864237 2.746907 14 C 2.999939 3.269042 3.992923 3.543313 2.555101 15 C 2.804530 3.878436 3.383401 2.888331 1.510042 16 H 4.044853 4.445021 2.436766 2.893918 1.087771 17 H 5.641654 4.033637 2.904983 4.428623 2.148455 18 H 5.751864 2.961515 3.893734 5.073158 3.381054 19 H 4.352087 2.297687 4.411259 4.547047 3.818715 20 H 2.301519 3.249505 4.275513 3.362909 3.296822 21 H 3.567332 4.930278 4.311209 3.838159 2.134115 22 H 3.855660 4.196999 5.002696 4.600333 3.261165 23 H 1.897561 4.041072 3.347102 2.208079 2.116688 11 12 13 14 15 11 C 0.000000 12 C 1.428922 0.000000 13 C 2.406281 1.368348 0.000000 14 C 2.911623 2.506797 1.506434 0.000000 15 C 2.516529 2.924481 2.550819 1.545517 0.000000 16 H 2.148912 3.406642 3.822140 3.522581 2.198506 17 H 1.088417 2.175487 3.381543 3.996029 3.496501 18 H 2.174006 1.086923 2.148515 3.486637 4.009640 19 H 3.403868 2.148675 1.085019 2.190327 3.508371 20 H 3.802845 3.342204 2.125218 1.105579 2.166123 21 H 3.070994 3.583749 3.321855 2.188931 1.107056 22 H 3.483959 2.997040 2.118154 1.108400 2.186008 23 H 3.316049 3.754070 3.227006 2.156799 1.096163 16 17 18 19 20 16 H 0.000000 17 H 2.507139 0.000000 18 H 4.289663 2.481996 0.000000 19 H 4.883837 4.293702 2.511997 0.000000 20 H 4.154851 4.886976 4.259103 2.431143 0.000000 21 H 2.567572 3.925873 4.622578 4.251533 2.875838 22 H 4.199999 4.506681 3.855128 2.583173 1.813693 23 H 2.457617 4.241262 4.830813 4.065782 2.240238 21 22 23 21 H 0.000000 22 H 2.304363 0.000000 23 H 1.794144 2.921725 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.340642 -0.058741 0.342201 2 8 0 -1.628565 -1.169714 -0.278396 3 6 0 -0.591613 -0.609205 -1.066045 4 6 0 -0.629246 0.764141 -0.970589 5 1 0 -3.384189 -0.091334 -0.001231 6 1 0 -2.167988 -0.080467 1.419761 7 1 0 -0.239939 -1.309974 -1.793198 8 1 0 -0.311655 1.558655 -1.615854 9 8 0 -1.727279 1.159122 -0.164527 10 6 0 1.048344 1.370739 0.316940 11 6 0 1.986930 0.873924 -0.547638 12 6 0 2.065776 -0.539357 -0.743184 13 6 0 1.211203 -1.347490 -0.043897 14 6 0 0.700027 -0.954348 1.317530 15 6 0 0.557982 0.573538 1.501946 16 1 0 0.818028 2.433045 0.358250 17 1 0 2.563037 1.529018 -1.198486 18 1 0 2.686208 -0.925166 -1.547931 19 1 0 1.099057 -2.401019 -0.277917 20 1 0 -0.294710 -1.417119 1.454079 21 1 0 1.118697 0.902769 2.397926 22 1 0 1.412101 -1.358415 2.064680 23 1 0 -0.504454 0.805540 1.639715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9041508 1.1135756 1.0292384 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.5743250578 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.002494 -0.011035 0.000277 Ang= 1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.488180241479E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9999 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 -0.004756772 0.001266863 -0.005188432 2 8 -0.000873842 -0.003521732 -0.001304279 3 6 0.006052272 -0.005998687 -0.020267493 4 6 0.003526033 0.003569698 -0.022884977 5 1 0.000158102 -0.000244713 0.001095543 6 1 0.004123653 0.001778763 0.001443623 7 1 -0.001151176 0.000114506 -0.001272601 8 1 0.000372403 -0.000589156 0.000920756 9 8 -0.004189963 0.001741238 -0.000496557 10 6 -0.002498723 -0.000227626 0.017687324 11 6 -0.001421723 -0.002491235 0.003079184 12 6 -0.001821453 0.001462307 0.001834760 13 6 -0.002746975 0.002874411 0.018879477 14 6 -0.004675600 -0.003957112 0.000499921 15 6 -0.009020966 0.003785598 0.002314049 16 1 -0.000009746 -0.001157801 0.000817981 17 1 0.000802361 0.000885273 -0.000618260 18 1 0.000274773 -0.000537118 -0.000366286 19 1 -0.000703434 0.002704298 0.000089540 20 1 0.005328854 0.004053153 0.003738499 21 1 0.000939214 -0.000223563 -0.000750359 22 1 0.002741987 0.000535494 -0.001191053 23 1 0.009550725 -0.005822860 0.001939641 ------------------------------------------------------------------- Cartesian Forces: Max 0.022884977 RMS 0.005664852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020845954 RMS 0.002785286 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.27D-03 DEPred=-2.93D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.92D-01 DXNew= 2.9749D+00 1.7766D+00 Trust test= 1.12D+00 RLast= 5.92D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00707 0.01449 0.01555 0.01638 0.01853 Eigenvalues --- 0.01991 0.02062 0.02140 0.02260 0.02376 Eigenvalues --- 0.02620 0.02976 0.03334 0.03697 0.04239 Eigenvalues --- 0.04937 0.05459 0.05638 0.05838 0.06289 Eigenvalues --- 0.06661 0.07084 0.07523 0.08289 0.09700 Eigenvalues --- 0.09885 0.10728 0.13685 0.14452 0.14772 Eigenvalues --- 0.15132 0.15326 0.15757 0.15942 0.17758 Eigenvalues --- 0.18520 0.20473 0.21576 0.24774 0.28067 Eigenvalues --- 0.29511 0.30231 0.30780 0.31015 0.32218 Eigenvalues --- 0.32529 0.33203 0.33851 0.34725 0.34940 Eigenvalues --- 0.34987 0.35062 0.35072 0.36884 0.37547 Eigenvalues --- 0.39996 0.42373 0.45174 0.45960 0.52918 Eigenvalues --- 0.567771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.23226976D-03 EMin= 7.06823248D-03 Quartic linear search produced a step of 0.25666. Iteration 1 RMS(Cart)= 0.02217499 RMS(Int)= 0.00131288 Iteration 2 RMS(Cart)= 0.00075496 RMS(Int)= 0.00093428 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00093428 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093428 Iteration 1 RMS(Cart)= 0.00016005 RMS(Int)= 0.00002986 Iteration 2 RMS(Cart)= 0.00001379 RMS(Int)= 0.00003102 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00003123 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00003126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75567 -0.00196 -0.00010 -0.00174 -0.00185 2.75382 R2 2.07698 -0.00096 0.00149 -0.00025 0.00125 2.07822 R3 2.06267 0.00321 -0.00601 0.00758 -0.00054 2.06214 R4 2.74900 0.00012 0.00069 0.00035 -0.00131 2.74769 R5 2.67904 -0.00281 -0.00517 -0.00911 -0.01446 2.66458 R6 4.15819 0.00460 0.05189 0.07568 0.12863 4.28682 R7 2.60248 0.00101 0.00157 0.00654 0.00771 2.61019 R8 2.02077 0.00108 -0.00357 0.00017 -0.00340 2.01737 R9 4.15740 0.02083 0.00000 0.00000 0.00000 4.15740 R10 2.02517 -0.00001 -0.00022 0.00013 -0.00009 2.02508 R11 2.68010 -0.00356 -0.00166 -0.00599 -0.00816 2.67194 R12 4.15740 0.02085 0.00000 0.00000 0.00000 4.15740 R13 3.58587 0.00158 0.04901 0.07622 0.12585 3.71172 R14 4.17267 0.00367 0.05733 0.07257 0.13260 4.30526 R15 2.58779 -0.00042 -0.00034 -0.00103 -0.00126 2.58653 R16 2.85357 0.00096 -0.00353 0.00253 -0.00106 2.85250 R17 2.05559 0.00106 -0.00210 0.00191 -0.00019 2.05540 R18 2.70027 -0.00098 0.00394 -0.00068 0.00334 2.70362 R19 2.05681 -0.00116 0.00153 -0.00278 -0.00125 2.05556 R20 2.58580 0.00068 -0.00100 0.00368 0.00265 2.58845 R21 2.05399 -0.00048 0.00165 -0.00055 0.00110 2.05508 R22 2.84675 0.00177 -0.00344 0.00788 0.00432 2.85107 R23 2.05039 0.00258 -0.00255 0.00645 0.00390 2.05429 R24 2.92060 -0.00085 0.00269 0.00093 0.00389 2.92449 R25 2.08924 0.00502 -0.00067 0.01042 0.01025 2.09949 R26 2.09457 -0.00044 0.00212 0.00160 0.00372 2.09829 R27 2.09203 -0.00036 0.00367 0.00224 0.00591 2.09795 R28 2.07145 0.00905 -0.00673 0.01580 0.00984 2.08128 A1 1.88395 0.00011 -0.00675 0.00003 -0.00656 1.87739 A2 1.90470 0.00008 0.00519 0.00214 0.00780 1.91250 A3 1.85843 0.00011 0.00051 -0.00041 0.00031 1.85874 A4 2.04662 -0.00056 -0.00435 -0.00955 -0.01385 2.03277 A5 1.89264 0.00040 -0.00153 -0.00133 -0.00267 1.88996 A6 1.86905 -0.00009 0.00764 0.00983 0.01601 1.88506 A7 1.86754 0.00007 -0.00026 0.00330 0.00263 1.87017 A8 1.61740 0.00049 -0.00750 0.00267 -0.00522 1.61218 A9 1.60931 0.00048 0.00563 -0.01416 -0.00838 1.60093 A10 1.91322 0.00006 0.00120 -0.00358 -0.00240 1.91083 A11 1.93826 0.00057 0.00423 0.00866 0.01276 1.95102 A12 2.35976 -0.00066 -0.00468 -0.01024 -0.01470 2.34506 A13 2.33157 0.00078 -0.00159 0.00567 0.00423 2.33580 A14 1.91588 -0.00014 -0.00043 0.00237 0.00159 1.91747 A15 1.94462 -0.00055 0.00081 0.00306 0.00388 1.94849 A16 1.81709 0.00019 0.00464 0.00239 0.00824 1.82533 A17 1.86634 -0.00005 -0.00104 -0.00218 -0.00265 1.86370 A18 1.38453 0.00032 0.00049 0.00750 0.00774 1.39227 A19 1.56185 0.00121 0.00445 -0.00143 0.00366 1.56550 A20 2.12527 0.00196 -0.00238 -0.00233 -0.00502 2.12025 A21 2.12164 -0.00120 0.00379 -0.00402 -0.00034 2.12129 A22 2.00095 -0.00105 0.00089 -0.00355 -0.00280 1.99815 A23 2.07493 -0.00099 0.00069 -0.00860 -0.00805 2.06688 A24 2.11995 0.00082 -0.00029 0.00480 0.00447 2.12441 A25 2.07630 0.00008 0.00026 0.00020 0.00041 2.07671 A26 2.07114 -0.00092 0.00146 -0.00509 -0.00390 2.06724 A27 2.07589 0.00012 -0.00012 -0.00160 -0.00169 2.07420 A28 2.12378 0.00071 -0.00073 0.00330 0.00261 2.12639 A29 2.11723 0.00149 -0.00198 -0.00309 -0.00544 2.11179 A30 2.12678 -0.00158 0.00362 -0.00684 -0.00318 2.12360 A31 1.99682 -0.00012 -0.00015 0.00084 0.00062 1.99744 A32 1.97907 -0.00115 0.00069 -0.00965 -0.00887 1.97019 A33 1.88356 0.00246 0.00699 0.03015 0.03762 1.92118 A34 1.87136 -0.00019 -0.00664 0.00344 -0.00386 1.86751 A35 1.89270 -0.00005 -0.00197 0.01146 0.00825 1.90095 A36 1.91665 0.00097 -0.00567 -0.00601 -0.01164 1.90501 A37 1.92003 -0.00211 0.00737 -0.03033 -0.02243 1.89760 A38 1.98060 -0.00092 0.00248 -0.00361 -0.00161 1.97899 A39 1.88983 -0.00059 -0.00578 -0.00573 -0.01203 1.87780 A40 1.87720 0.00328 0.00749 0.02960 0.03871 1.91592 A41 1.92199 0.00108 -0.00364 -0.00552 -0.00867 1.91332 A42 1.88947 -0.00071 -0.00156 0.00476 0.00162 1.89109 A43 1.90312 -0.00219 0.00147 -0.01966 -0.01846 1.88467 A44 1.98352 0.00188 -0.01870 -0.03018 -0.04872 1.93480 A45 1.04090 -0.00015 -0.01489 -0.01608 -0.03123 1.00968 A46 2.39839 0.00004 -0.00167 -0.01938 -0.02748 2.37091 A47 2.05777 0.00019 -0.02254 -0.04585 -0.06949 1.98828 D1 2.07876 -0.00046 -0.00591 0.00737 0.00133 2.08009 D2 -2.57904 0.00020 -0.00235 -0.00643 -0.00891 -2.58795 D3 -1.96239 -0.00102 -0.01255 -0.00320 -0.01537 -1.97776 D4 -0.33700 -0.00037 -0.00898 -0.01700 -0.02562 -0.36261 D5 0.04955 -0.00103 -0.00101 0.00910 0.00746 0.05701 D6 1.67494 -0.00038 0.00255 -0.00470 -0.00279 1.67216 D7 1.45822 0.00043 0.00030 0.00881 0.00826 1.46648 D8 -2.67710 0.00024 -0.00773 0.00350 -0.00439 -2.68149 D9 -0.54688 0.00031 -0.00654 0.00306 -0.00474 -0.55162 D10 -0.07528 0.00078 0.00010 -0.00729 -0.00660 -0.08188 D11 -1.57913 -0.00063 -0.00503 -0.00860 -0.01347 -1.59260 D12 -2.09866 0.00039 0.00848 -0.00646 0.00217 -2.09649 D13 2.68067 -0.00101 0.00334 -0.00777 -0.00470 2.67597 D14 1.96061 0.00088 0.00982 -0.00025 0.01053 1.97114 D15 0.45676 -0.00052 0.00469 -0.00156 0.00366 0.46042 D16 -0.00448 0.00085 0.00161 -0.00761 -0.00554 -0.01001 D17 -2.81126 0.00107 0.00116 0.00626 0.00756 -2.80370 D18 -1.63585 0.00019 0.00774 -0.00622 0.00239 -1.63346 D19 1.84055 0.00041 0.00728 0.00765 0.01549 1.85604 D20 -1.74027 0.00015 -0.01174 0.00772 -0.00289 -1.74316 D21 0.12970 0.00027 -0.01195 0.01032 -0.00098 0.12872 D22 -2.68678 -0.00041 0.00123 -0.02629 -0.02539 -2.71217 D23 -0.04442 -0.00039 -0.00162 0.00288 0.00122 -0.04320 D24 0.00452 -0.00029 0.00502 -0.03897 -0.03384 -0.02931 D25 2.64689 -0.00027 0.00217 -0.00980 -0.00723 2.63966 D26 0.07491 -0.00031 0.00085 0.00288 0.00339 0.07830 D27 1.44811 0.00040 0.00286 0.01043 0.01280 1.46091 D28 2.83482 0.00010 -0.00197 0.02604 0.02399 2.85881 D29 -2.07516 0.00081 0.00003 0.03359 0.03340 -2.04176 D30 0.38928 -0.00051 0.00127 -0.00652 -0.00413 0.38515 D31 -1.34633 -0.00064 0.04961 0.07201 0.12051 -1.22582 D32 -0.28487 -0.00005 0.00037 0.00421 0.00391 -0.28096 D33 2.00064 -0.00009 -0.00127 -0.00717 -0.00557 1.99507 D34 -2.15836 0.00027 0.00238 0.00665 0.00782 -2.15054 D35 0.12715 0.00023 0.00074 -0.00472 -0.00166 0.12549 D36 0.50590 0.00107 -0.00338 0.03978 0.03648 0.54238 D37 -2.80336 0.00043 0.00096 0.01485 0.01582 -2.78754 D38 -2.93328 -0.00029 0.00569 -0.00152 0.00425 -2.92903 D39 0.04064 -0.00093 0.01003 -0.02645 -0.01640 0.02424 D40 -0.43623 -0.00113 0.00108 -0.04486 -0.04388 -0.48011 D41 1.70322 -0.00078 -0.00618 -0.05849 -0.06452 1.63869 D42 -2.52569 -0.00191 -0.00338 -0.06876 -0.07209 -2.59777 D43 2.98383 0.00021 -0.00797 -0.00612 -0.01420 2.96963 D44 -1.15990 0.00056 -0.01523 -0.01975 -0.03484 -1.19474 D45 0.89438 -0.00057 -0.01243 -0.03002 -0.04241 0.85197 D46 -0.01568 -0.00002 0.00266 0.00227 0.00496 -0.01073 D47 2.96043 -0.00049 0.00649 -0.01985 -0.01339 2.94704 D48 -2.99385 0.00053 -0.00151 0.02609 0.02461 -2.96924 D49 -0.01774 0.00006 0.00231 0.00397 0.00626 -0.01147 D50 -0.52202 -0.00075 -0.00051 -0.03722 -0.03781 -0.55983 D51 2.94545 0.00005 -0.00588 -0.00337 -0.00944 2.93600 D52 2.78979 -0.00020 -0.00452 -0.01395 -0.01843 2.77135 D53 -0.02593 0.00060 -0.00989 0.01990 0.00993 -0.01599 D54 0.54197 0.00065 -0.00157 0.02833 0.02689 0.56887 D55 2.63887 0.00157 0.00111 0.05744 0.05810 2.69697 D56 -1.57658 0.00028 0.00999 0.03954 0.04947 -1.52711 D57 -2.90286 -0.00038 0.00417 -0.00446 -0.00013 -2.90298 D58 -0.80596 0.00054 0.00685 0.02465 0.03108 -0.77488 D59 1.26178 -0.00075 0.01573 0.00675 0.02246 1.28423 D60 -0.06903 0.00023 0.00101 0.01026 0.01119 -0.05784 D61 -2.19060 0.00083 0.00949 0.02424 0.03399 -2.15661 D62 2.01342 0.00328 0.01081 0.04844 0.06027 2.07369 D63 -2.16072 -0.00212 -0.00686 -0.02953 -0.03657 -2.19730 D64 2.00089 -0.00152 0.00162 -0.01555 -0.01377 1.98712 D65 -0.07828 0.00093 0.00294 0.00865 0.01251 -0.06577 D66 2.02392 -0.00010 -0.01125 0.00400 -0.00746 2.01647 D67 -0.09765 0.00050 -0.00277 0.01798 0.01535 -0.08230 D68 -2.17681 0.00296 -0.00145 0.04218 0.04163 -2.13519 D69 -0.81164 -0.00111 0.01163 -0.00740 0.00354 -0.80810 D70 1.33878 -0.00103 0.01551 0.00621 0.02181 1.36058 D71 -2.84797 -0.00113 0.01183 -0.01217 -0.00056 -2.84853 D72 1.91571 0.00085 -0.04544 -0.05917 -0.10172 1.81398 D73 0.61731 0.00087 0.00083 0.01471 0.01442 0.63173 D74 -0.23079 0.00042 -0.05189 -0.07535 -0.12486 -0.35565 D75 -1.52919 0.00044 -0.00562 -0.00147 -0.00872 -1.53791 D76 -2.32184 0.00080 -0.04743 -0.06014 -0.10494 -2.42678 D77 2.66295 0.00082 -0.00116 0.01375 0.01120 2.67415 Item Value Threshold Converged? Maximum Force 0.007468 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.095531 0.001800 NO RMS Displacement 0.022177 0.001200 NO Predicted change in Energy=-1.355938D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.267043 -0.392660 -0.225162 2 8 0 -5.042296 0.835513 -0.106067 3 6 0 -6.361529 0.464057 0.225353 4 6 0 -6.446587 -0.912325 0.304051 5 1 0 -3.884271 -0.445030 -1.254818 6 1 0 -3.523836 -0.434776 0.572751 7 1 0 -7.058375 1.243939 0.011239 8 1 0 -7.249351 -1.613741 0.194654 9 8 0 -5.199962 -1.490512 -0.028840 10 6 0 -6.599867 -1.454411 2.430703 11 6 0 -7.788091 -0.803667 2.625872 12 6 0 -7.807350 0.623415 2.526139 13 6 0 -6.633530 1.274209 2.252585 14 6 0 -5.312484 0.731014 2.738398 15 6 0 -5.281888 -0.815215 2.795240 16 1 0 -6.556799 -2.533363 2.300190 17 1 0 -8.732254 -1.341074 2.680307 18 1 0 -8.766903 1.134334 2.496376 19 1 0 -6.614353 2.326330 1.979785 20 1 0 -4.489885 1.083579 2.080104 21 1 0 -5.021643 -1.145492 3.822714 22 1 0 -5.150542 1.136302 3.759394 23 1 0 -4.493697 -1.171743 2.113584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.457261 0.000000 3 C 2.307336 1.410033 0.000000 4 C 2.302289 2.279292 1.381252 0.000000 5 H 1.099749 2.073750 3.025583 3.035441 0.000000 6 H 1.091235 2.092881 2.996846 2.973672 1.862801 7 H 3.244361 2.060376 1.067546 2.260420 3.811883 8 H 3.249838 3.310645 2.259738 1.071626 3.845857 9 O 1.454015 2.332641 2.287836 1.413927 2.080168 10 C 3.690936 3.755660 2.932728 2.200000 4.687897 11 C 4.549187 4.205924 3.066708 2.683708 5.516175 12 C 4.597374 3.823483 2.722024 3.024541 5.552276 13 C 3.810242 2.878840 2.200000 2.934734 4.776618 14 C 3.337406 2.859179 2.736267 3.148460 4.400983 15 C 3.214233 3.346624 3.066999 2.751723 4.300389 16 H 4.025295 4.408301 3.650700 2.573807 4.913413 17 H 5.411039 5.110499 3.860782 3.324859 6.308014 18 H 5.476059 4.553537 3.375299 3.791961 6.356567 19 H 4.214802 3.007437 2.570994 3.650358 5.059292 20 H 2.746487 2.268489 2.706836 3.311598 3.718215 21 H 4.185867 4.400015 4.162566 3.803396 5.250295 22 H 4.358324 3.878658 3.795767 4.220901 5.407992 23 H 2.475495 3.042514 3.119303 2.674974 3.499378 6 7 8 9 10 6 H 0.000000 7 H 3.953017 0.000000 8 H 3.925860 2.869921 0.000000 9 O 2.070238 3.306437 2.065219 0.000000 10 C 3.735453 3.653098 2.333909 2.830263 0.000000 11 C 4.747131 3.400217 2.618641 3.770632 1.368735 12 C 4.825348 2.696430 3.279032 4.218422 2.405095 13 C 3.925897 2.281456 3.599246 3.860531 2.734634 14 C 3.041111 3.278509 3.964841 3.550415 2.555017 15 C 2.859185 3.891874 3.357322 2.904853 1.509480 16 H 4.072711 4.445097 2.399712 2.890143 1.087670 17 H 5.691290 4.075302 2.907201 4.454087 2.149935 18 H 5.801050 3.017778 3.892660 5.098000 3.376678 19 H 4.376613 2.289955 4.371964 4.539092 3.807563 20 H 2.347502 3.301978 4.294778 3.402617 3.319087 21 H 3.648398 4.938117 4.283079 3.871087 2.126951 22 H 3.907577 4.207146 4.967405 4.610132 3.252347 23 H 1.964158 4.102797 3.386929 2.278246 2.148585 11 12 13 14 15 11 C 0.000000 12 C 1.430692 0.000000 13 C 2.406226 1.369751 0.000000 14 C 2.914882 2.506190 1.508720 0.000000 15 C 2.511947 2.918910 2.546979 1.547576 0.000000 16 H 2.148022 3.402967 3.808643 3.520867 2.196021 17 H 1.087756 2.176794 3.380428 3.998968 3.492100 18 H 2.175015 1.087504 2.151808 3.486294 4.004421 19 H 3.404698 2.149806 1.087082 2.194399 3.508523 20 H 3.838975 3.378798 2.159005 1.111001 2.178098 21 H 3.033565 3.545463 3.304306 2.186688 1.110186 22 H 3.464826 2.973651 2.118666 1.110368 2.180657 23 H 3.354244 3.791186 3.252827 2.163628 1.101368 16 17 18 19 20 16 H 0.000000 17 H 2.509710 0.000000 18 H 4.286613 2.482474 0.000000 19 H 4.870584 4.292562 2.514198 0.000000 20 H 4.171672 4.923097 4.297527 2.463302 0.000000 21 H 2.569235 3.887413 4.580802 4.241068 2.878926 22 H 4.192049 4.486700 3.830572 2.593437 1.805343 23 H 2.478955 4.279627 4.870811 4.092871 2.255574 21 22 23 21 H 0.000000 22 H 2.286309 0.000000 23 H 1.789006 2.909846 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.354600 -0.033913 0.348681 2 8 0 -1.663155 -1.163451 -0.259312 3 6 0 -0.620221 -0.636670 -1.048606 4 6 0 -0.636859 0.742419 -0.973139 5 1 0 -3.397921 -0.057614 0.001740 6 1 0 -2.200780 -0.049441 1.428909 7 1 0 -0.279090 -1.340379 -1.775297 8 1 0 -0.289134 1.525166 -1.617170 9 8 0 -1.725957 1.166913 -0.177613 10 6 0 1.059830 1.366107 0.280758 11 6 0 2.012452 0.858615 -0.560906 12 6 0 2.082449 -0.559864 -0.733822 13 6 0 1.201471 -1.346012 -0.039512 14 6 0 0.705696 -0.938337 1.325862 15 6 0 0.583998 0.595843 1.488568 16 1 0 0.829139 2.428773 0.304178 17 1 0 2.591041 1.499492 -1.222513 18 1 0 2.704730 -0.961204 -1.530287 19 1 0 1.077441 -2.401902 -0.266360 20 1 0 -0.284144 -1.401412 1.526114 21 1 0 1.189293 0.927778 2.358022 22 1 0 1.436962 -1.326230 2.065933 23 1 0 -0.469937 0.840156 1.694832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9120382 1.1002702 1.0170657 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8326819996 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.007844 -0.002462 0.003467 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.638212158003E-02 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9998 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 -0.003091019 0.000916130 -0.006248064 2 8 0.002466891 -0.000684729 -0.000412563 3 6 0.001330434 -0.012480199 -0.016979497 4 6 0.001115535 0.006210582 -0.020664828 5 1 0.000224106 -0.000502899 0.000799315 6 1 0.002553749 0.001522611 0.002085916 7 1 -0.001245944 0.001398844 -0.000868954 8 1 0.000276220 -0.000238444 -0.000468265 9 8 -0.002021216 0.001523773 0.000627170 10 6 0.000941798 -0.002344600 0.018335416 11 6 -0.001464213 0.000576947 0.000532472 12 6 -0.000980368 -0.000007772 -0.001094412 13 6 0.000261316 0.005056918 0.019053705 14 6 -0.003317759 -0.004262229 0.000483241 15 6 -0.004930849 0.004508053 0.002083494 16 1 -0.000045645 -0.001356838 0.000380867 17 1 0.000774056 0.000753738 -0.000191282 18 1 0.000863887 -0.000523660 -0.000154110 19 1 -0.000544157 0.001618622 0.000288782 20 1 -0.000301440 0.002478256 0.003423860 21 1 0.000874462 -0.000086603 -0.001278948 22 1 0.002197236 0.000866202 -0.001494247 23 1 0.004062919 -0.004942702 0.001760932 ------------------------------------------------------------------- Cartesian Forces: Max 0.020664828 RMS 0.005231447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018462802 RMS 0.002351520 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -1.50D-03 DEPred=-1.36D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 2.9878D+00 1.1968D+00 Trust test= 1.11D+00 RLast= 3.99D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00631 0.01460 0.01585 0.01633 0.01877 Eigenvalues --- 0.02026 0.02077 0.02148 0.02227 0.02416 Eigenvalues --- 0.02628 0.03087 0.03405 0.03741 0.04081 Eigenvalues --- 0.04861 0.05287 0.05533 0.05905 0.06176 Eigenvalues --- 0.06815 0.07383 0.07499 0.08341 0.09792 Eigenvalues --- 0.10313 0.10852 0.13724 0.14455 0.14748 Eigenvalues --- 0.14942 0.15189 0.15695 0.15904 0.17852 Eigenvalues --- 0.18646 0.20283 0.21560 0.24931 0.27863 Eigenvalues --- 0.28272 0.29675 0.30317 0.31297 0.32282 Eigenvalues --- 0.32530 0.33725 0.34515 0.34763 0.34936 Eigenvalues --- 0.35024 0.35067 0.35239 0.37245 0.37709 Eigenvalues --- 0.39544 0.42781 0.45361 0.46514 0.52941 Eigenvalues --- 0.567871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.17307963D-03 EMin= 6.30821579D-03 Quartic linear search produced a step of 0.27718. Iteration 1 RMS(Cart)= 0.01885345 RMS(Int)= 0.00094234 Iteration 2 RMS(Cart)= 0.00060505 RMS(Int)= 0.00067244 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00067243 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067243 Iteration 1 RMS(Cart)= 0.00013829 RMS(Int)= 0.00003052 Iteration 2 RMS(Cart)= 0.00001780 RMS(Int)= 0.00003242 Iteration 3 RMS(Cart)= 0.00000435 RMS(Int)= 0.00003333 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00003362 Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.00003370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75382 -0.00109 -0.00051 -0.00530 -0.00601 2.74782 R2 2.07822 -0.00065 0.00035 -0.00171 -0.00136 2.07686 R3 2.06214 0.00226 -0.00015 0.01052 0.00857 2.07070 R4 2.74769 0.00006 -0.00036 -0.00142 -0.00369 2.74400 R5 2.66458 0.00230 -0.00401 0.00340 -0.00077 2.66381 R6 4.28682 0.00403 0.03565 0.07341 0.10968 4.39650 R7 2.61019 -0.00281 0.00214 -0.00700 -0.00517 2.60502 R8 2.01737 0.00201 -0.00094 0.00533 0.00439 2.02176 R9 4.15740 0.01846 0.00000 0.00000 0.00000 4.15740 R10 2.02508 0.00000 -0.00003 -0.00019 -0.00022 2.02486 R11 2.67194 -0.00157 -0.00226 -0.00516 -0.00777 2.66416 R12 4.15740 0.01786 0.00000 0.00000 0.00000 4.15740 R13 3.71172 0.00061 0.03488 0.06765 0.10302 3.81474 R14 4.30526 0.00471 0.03675 0.07274 0.11188 4.41714 R15 2.58653 0.00080 -0.00035 0.00160 0.00129 2.58783 R16 2.85250 -0.00170 -0.00029 -0.00593 -0.00632 2.84618 R17 2.05540 0.00130 -0.00005 0.00410 0.00405 2.05945 R18 2.70362 -0.00124 0.00093 -0.00606 -0.00507 2.69855 R19 2.05556 -0.00105 -0.00035 -0.00392 -0.00426 2.05130 R20 2.58845 -0.00060 0.00073 -0.00118 -0.00043 2.58802 R21 2.05508 -0.00100 0.00030 -0.00336 -0.00305 2.05203 R22 2.85107 -0.00213 0.00120 -0.00651 -0.00540 2.84567 R23 2.05429 0.00148 0.00108 0.00506 0.00614 2.06043 R24 2.92449 -0.00158 0.00108 -0.00874 -0.00728 2.91722 R25 2.09949 -0.00028 0.00284 -0.00467 -0.00151 2.09798 R26 2.09829 -0.00074 0.00103 -0.00229 -0.00126 2.09704 R27 2.09795 -0.00095 0.00164 -0.00215 -0.00051 2.09743 R28 2.08128 0.00475 0.00273 0.01080 0.01430 2.09559 A1 1.87739 0.00072 -0.00182 0.00794 0.00617 1.88356 A2 1.91250 -0.00005 0.00216 -0.00623 -0.00349 1.90901 A3 1.85874 -0.00031 0.00009 -0.00241 -0.00204 1.85670 A4 2.03277 -0.00052 -0.00384 -0.00515 -0.00901 2.02375 A5 1.88996 0.00027 -0.00074 0.00115 0.00056 1.89052 A6 1.88506 -0.00010 0.00444 0.00482 0.00823 1.89329 A7 1.87017 -0.00074 0.00073 -0.00020 0.00026 1.87043 A8 1.61218 0.00007 -0.00145 0.00410 0.00255 1.61473 A9 1.60093 0.00180 -0.00232 0.00731 0.00502 1.60594 A10 1.91083 0.00031 -0.00066 0.00121 0.00037 1.91119 A11 1.95102 -0.00036 0.00354 -0.00171 0.00171 1.95273 A12 2.34506 0.00004 -0.00407 -0.00560 -0.00952 2.33555 A13 2.33580 0.00056 0.00117 0.00323 0.00452 2.34032 A14 1.91747 0.00019 0.00044 -0.00176 -0.00145 1.91602 A15 1.94849 -0.00056 0.00107 -0.00252 -0.00143 1.94706 A16 1.82533 0.00097 0.00228 0.00905 0.01257 1.83790 A17 1.86370 0.00071 -0.00073 0.00449 0.00399 1.86769 A18 1.39227 -0.00014 0.00214 0.00944 0.01147 1.40374 A19 1.56550 0.00222 0.00101 0.01411 0.01574 1.58124 A20 2.12025 0.00054 -0.00139 0.00266 0.00120 2.12145 A21 2.12129 -0.00026 -0.00010 -0.00230 -0.00246 2.11883 A22 1.99815 -0.00024 -0.00078 -0.00183 -0.00267 1.99548 A23 2.06688 -0.00038 -0.00223 -0.00047 -0.00271 2.06417 A24 2.12441 0.00043 0.00124 0.00255 0.00375 2.12816 A25 2.07671 -0.00007 0.00011 -0.00203 -0.00195 2.07477 A26 2.06724 -0.00043 -0.00108 -0.00002 -0.00113 2.06611 A27 2.07420 0.00024 -0.00047 0.00028 -0.00020 2.07400 A28 2.12639 0.00023 0.00072 0.00135 0.00206 2.12845 A29 2.11179 0.00052 -0.00151 0.00415 0.00244 2.11423 A30 2.12360 -0.00079 -0.00088 -0.00548 -0.00632 2.11728 A31 1.99744 0.00028 0.00017 0.00288 0.00311 2.00055 A32 1.97019 0.00063 -0.00246 0.00346 0.00111 1.97130 A33 1.92118 -0.00071 0.01043 -0.00829 0.00211 1.92329 A34 1.86751 -0.00017 -0.00107 0.01102 0.00970 1.87721 A35 1.90095 0.00056 0.00229 0.01370 0.01566 1.91661 A36 1.90501 0.00064 -0.00323 0.00592 0.00259 1.90760 A37 1.89760 -0.00103 -0.00622 -0.02734 -0.03329 1.86431 A38 1.97899 -0.00060 -0.00045 -0.00084 -0.00151 1.97748 A39 1.87780 -0.00004 -0.00333 0.00474 0.00100 1.87880 A40 1.91592 0.00147 0.01073 0.00147 0.01334 1.92925 A41 1.91332 0.00065 -0.00240 0.00051 -0.00160 1.91172 A42 1.89109 -0.00033 0.00045 0.00798 0.00771 1.89880 A43 1.88467 -0.00119 -0.00512 -0.01482 -0.02030 1.86437 A44 1.93480 0.00221 -0.01350 -0.02325 -0.03660 1.89820 A45 1.00968 -0.00041 -0.00866 -0.01580 -0.02512 0.98455 A46 2.37091 -0.00036 -0.00762 -0.03003 -0.04024 2.33067 A47 1.98828 0.00100 -0.01926 -0.03007 -0.05056 1.93772 D1 2.08009 -0.00108 0.00037 -0.00759 -0.00733 2.07275 D2 -2.58795 0.00078 -0.00247 0.00133 -0.00127 -2.58922 D3 -1.97776 -0.00127 -0.00426 -0.01276 -0.01675 -1.99451 D4 -0.36261 0.00059 -0.00710 -0.00384 -0.01068 -0.37330 D5 0.05701 -0.00159 0.00207 -0.01156 -0.00995 0.04706 D6 1.67216 0.00028 -0.00077 -0.00264 -0.00389 1.66827 D7 1.46648 -0.00027 0.00229 0.00563 0.00725 1.47372 D8 -2.68149 0.00027 -0.00122 0.00739 0.00608 -2.67542 D9 -0.55162 0.00018 -0.00131 0.00914 0.00701 -0.54461 D10 -0.08188 0.00173 -0.00183 0.01443 0.01312 -0.06876 D11 -1.59260 -0.00045 -0.00373 -0.00263 -0.00643 -1.59904 D12 -2.09649 0.00092 0.00060 0.00588 0.00672 -2.08977 D13 2.67597 -0.00126 -0.00130 -0.01118 -0.01283 2.66314 D14 1.97114 0.00146 0.00292 0.00835 0.01212 1.98326 D15 0.46042 -0.00072 0.00101 -0.00872 -0.00743 0.45299 D16 -0.01001 0.00077 -0.00154 0.00397 0.00273 -0.00729 D17 -2.80370 0.00079 0.00210 0.01845 0.02074 -2.78296 D18 -1.63346 0.00017 0.00066 -0.00259 -0.00152 -1.63497 D19 1.85604 0.00019 0.00429 0.01189 0.01650 1.87254 D20 -1.74316 -0.00014 -0.00080 0.00401 0.00396 -1.73920 D21 0.12872 -0.00078 -0.00027 0.00437 0.00461 0.13334 D22 -2.71217 0.00000 -0.00704 0.00935 0.00212 -2.71005 D23 -0.04320 0.00034 0.00034 0.00543 0.00583 -0.03737 D24 -0.02931 -0.00012 -0.00938 -0.00800 -0.01731 -0.04662 D25 2.63966 0.00023 -0.00200 -0.01192 -0.01361 2.62606 D26 0.07830 -0.00130 0.00094 -0.01243 -0.01185 0.06645 D27 1.46091 -0.00080 0.00355 0.00152 0.00480 1.46571 D28 2.85881 -0.00076 0.00665 -0.01377 -0.00727 2.85154 D29 -2.04176 -0.00026 0.00926 0.00017 0.00938 -2.03239 D30 0.38515 -0.00043 -0.00115 -0.00969 -0.00997 0.37517 D31 -1.22582 -0.00178 0.03340 0.03520 0.06720 -1.15862 D32 -0.28096 0.00006 0.00108 0.00645 0.00707 -0.27389 D33 1.99507 -0.00083 -0.00154 -0.01634 -0.01580 1.97926 D34 -2.15054 -0.00024 0.00217 0.00514 0.00646 -2.14408 D35 0.12549 -0.00113 -0.00046 -0.01765 -0.01641 0.10908 D36 0.54238 -0.00003 0.01011 -0.00169 0.00842 0.55080 D37 -2.78754 -0.00022 0.00439 -0.00163 0.00274 -2.78480 D38 -2.92903 0.00004 0.00118 -0.00743 -0.00623 -2.93525 D39 0.02424 -0.00015 -0.00455 -0.00737 -0.01191 0.01233 D40 -0.48011 0.00027 -0.01216 0.00486 -0.00721 -0.48732 D41 1.63869 0.00068 -0.01788 0.00830 -0.00949 1.62921 D42 -2.59777 0.00003 -0.01998 -0.00589 -0.02595 -2.62372 D43 2.96963 0.00022 -0.00394 0.01039 0.00651 2.97614 D44 -1.19474 0.00063 -0.00966 0.01382 0.00423 -1.19052 D45 0.85197 -0.00001 -0.01175 -0.00037 -0.01223 0.83974 D46 -0.01073 -0.00031 0.00137 -0.00899 -0.00762 -0.01835 D47 2.94704 -0.00003 -0.00371 0.00068 -0.00301 2.94403 D48 -2.96924 -0.00018 0.00682 -0.00955 -0.00275 -2.97199 D49 -0.01147 0.00010 0.00174 0.00012 0.00186 -0.00961 D50 -0.55983 0.00056 -0.01048 0.01697 0.00653 -0.55330 D51 2.93600 0.00044 -0.00262 0.01110 0.00852 2.94452 D52 2.77135 0.00027 -0.00511 0.00712 0.00203 2.77338 D53 -0.01599 0.00016 0.00275 0.00125 0.00401 -0.01198 D54 0.56887 0.00002 0.00745 -0.01180 -0.00430 0.56456 D55 2.69697 0.00067 0.01610 0.00225 0.01830 2.71528 D56 -1.52711 -0.00104 0.01371 -0.02852 -0.01473 -1.54183 D57 -2.90298 -0.00009 -0.00004 -0.00796 -0.00797 -2.91095 D58 -0.77488 0.00057 0.00862 0.00608 0.01463 -0.76024 D59 1.28423 -0.00114 0.00622 -0.02469 -0.01840 1.26583 D60 -0.05784 -0.00017 0.00310 0.00166 0.00461 -0.05323 D61 -2.15661 -0.00018 0.00942 -0.00420 0.00547 -2.15114 D62 2.07369 0.00107 0.01671 0.00871 0.02631 2.10000 D63 -2.19730 -0.00011 -0.01014 0.00005 -0.01034 -2.20764 D64 1.98712 -0.00011 -0.00382 -0.00580 -0.00949 1.97764 D65 -0.06577 0.00114 0.00347 0.00710 0.01136 -0.05441 D66 2.01647 0.00045 -0.00207 0.02164 0.01929 2.03576 D67 -0.08230 0.00044 0.00425 0.01578 0.02015 -0.06215 D68 -2.13519 0.00169 0.01154 0.02869 0.04100 -2.09419 D69 -0.80810 -0.00192 0.00098 -0.00640 -0.00528 -0.81339 D70 1.36058 -0.00121 0.00604 0.00170 0.00834 1.36892 D71 -2.84853 -0.00072 -0.00016 0.00092 0.00101 -2.84753 D72 1.81398 0.00090 -0.02820 -0.04371 -0.06924 1.74475 D73 0.63173 0.00059 0.00400 0.00873 0.01167 0.64340 D74 -0.35565 0.00091 -0.03461 -0.04890 -0.08140 -0.43705 D75 -1.53791 0.00060 -0.00242 0.00354 -0.00049 -1.53840 D76 -2.42678 0.00098 -0.02909 -0.04568 -0.07245 -2.49924 D77 2.67415 0.00067 0.00310 0.00676 0.00845 2.68260 Item Value Threshold Converged? Maximum Force 0.003538 0.000450 NO RMS Force 0.000890 0.000300 NO Maximum Displacement 0.091930 0.001800 NO RMS Displacement 0.019013 0.001200 NO Predicted change in Energy=-7.109471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.283965 -0.388132 -0.241414 2 8 0 -5.059058 0.835420 -0.112938 3 6 0 -6.375554 0.460567 0.223764 4 6 0 -6.457577 -0.913380 0.300221 5 1 0 -3.910144 -0.444841 -1.273357 6 1 0 -3.523325 -0.421110 0.546652 7 1 0 -7.080260 1.233272 -0.001929 8 1 0 -7.256073 -1.619733 0.192500 9 8 0 -5.212157 -1.484858 -0.031317 10 6 0 -6.590492 -1.451207 2.429323 11 6 0 -7.782233 -0.801541 2.610972 12 6 0 -7.798668 0.622662 2.508045 13 6 0 -6.619054 1.270653 2.254643 14 6 0 -5.307941 0.725735 2.756309 15 6 0 -5.280180 -0.816620 2.815090 16 1 0 -6.546552 -2.533221 2.306832 17 1 0 -8.726676 -1.335095 2.651665 18 1 0 -8.755890 1.133494 2.464098 19 1 0 -6.599210 2.327457 1.987064 20 1 0 -4.472911 1.093304 2.123725 21 1 0 -5.038681 -1.144358 3.847647 22 1 0 -5.143246 1.134566 3.774727 23 1 0 -4.462688 -1.184350 2.162231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454082 0.000000 3 C 2.304653 1.409625 0.000000 4 C 2.300835 2.277028 1.378515 0.000000 5 H 1.099030 2.075005 3.023141 3.030693 0.000000 6 H 1.095769 2.091029 3.002802 2.985447 1.860813 7 H 3.241229 2.062975 1.069869 2.255469 3.805552 8 H 3.246313 3.308768 2.259190 1.071511 3.837233 9 O 1.452063 2.326756 2.281061 1.409815 2.078350 10 C 3.685516 3.746604 2.926699 2.200000 4.680479 11 C 4.532647 4.185093 3.044737 2.665856 5.496210 12 C 4.575409 3.797404 2.696196 3.005401 5.528037 13 C 3.799277 2.868528 2.200000 2.935275 4.767379 14 C 3.357912 2.882109 2.761140 3.168711 4.422929 15 C 3.243187 3.369195 3.089664 2.778523 4.327889 16 H 4.026694 4.406321 3.651189 2.580366 4.912203 17 H 5.385566 5.079919 3.827124 3.294835 6.276730 18 H 5.443643 4.516251 3.337353 3.762219 6.319887 19 H 4.207243 3.001374 2.577698 3.656298 5.054410 20 H 2.797183 2.326528 2.762292 3.360185 3.771308 21 H 4.226334 4.427886 4.182768 3.827643 5.290332 22 H 4.380224 3.900066 3.818664 4.241903 5.431227 23 H 2.538389 3.100246 3.181582 2.742278 3.557450 6 7 8 9 10 6 H 0.000000 7 H 3.961023 0.000000 8 H 3.936436 2.865022 0.000000 9 O 2.077922 3.298318 2.060553 0.000000 10 C 3.743402 3.654762 2.339824 2.820583 0.000000 11 C 4.748098 3.385332 2.606777 3.748854 1.369419 12 C 4.818203 2.681217 3.268715 4.192856 2.401421 13 C 3.919545 2.303525 3.607293 3.846793 2.727610 14 C 3.063118 3.317617 3.983661 3.559039 2.547731 15 C 2.896338 3.921472 3.380403 2.924586 1.506133 16 H 4.086459 4.449909 2.410037 2.889051 1.089812 17 H 5.686941 4.043359 2.879441 4.424101 2.150860 18 H 5.785597 2.983116 3.871675 5.063685 3.372068 19 H 4.369265 2.320505 4.385457 4.531172 3.804467 20 H 2.383762 3.366937 4.340069 3.440583 3.324467 21 H 3.703506 4.963910 4.301501 3.897743 2.124598 22 H 3.932523 4.245574 4.988242 4.620834 3.254360 23 H 2.018671 4.168953 3.445635 2.337448 2.161041 11 12 13 14 15 11 C 0.000000 12 C 1.428012 0.000000 13 C 2.402903 1.369524 0.000000 14 C 2.911325 2.505190 1.505862 0.000000 15 C 2.510411 2.916949 2.542320 1.543724 0.000000 16 H 2.148983 3.401159 3.804924 3.515250 2.192885 17 H 1.085499 2.171321 3.374851 3.993209 3.489106 18 H 2.171161 1.085889 2.151454 3.484251 4.000838 19 H 3.402856 2.148592 1.090333 2.196503 3.508658 20 H 3.844406 3.380809 2.157434 1.110201 2.185745 21 H 3.028856 3.540398 3.296592 2.181918 1.109914 22 H 3.473771 2.986268 2.123013 1.109704 2.178711 23 H 3.371541 3.809677 3.268868 2.171591 1.108938 16 17 18 19 20 16 H 0.000000 17 H 2.511445 0.000000 18 H 4.283773 2.475877 0.000000 19 H 4.871470 4.287434 2.510852 0.000000 20 H 4.181532 4.926496 4.296671 2.462307 0.000000 21 H 2.564513 3.881760 4.573889 4.236805 2.880823 22 H 4.192452 4.494604 3.843039 2.595873 1.782375 23 H 2.486534 4.294631 4.888262 4.114389 2.278003 21 22 23 21 H 0.000000 22 H 2.282487 0.000000 23 H 1.781571 2.905284 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.352029 -0.038817 0.357347 2 8 0 -1.661468 -1.160482 -0.258567 3 6 0 -0.626365 -0.626572 -1.052636 4 6 0 -0.645409 0.749293 -0.969368 5 1 0 -3.396349 -0.055575 0.015322 6 1 0 -2.202201 -0.071029 1.442346 7 1 0 -0.299356 -1.318984 -1.799798 8 1 0 -0.307541 1.539673 -1.609118 9 8 0 -1.721990 1.163344 -0.158742 10 6 0 1.056762 1.360358 0.283314 11 6 0 1.990166 0.858134 -0.583772 12 6 0 2.053444 -0.557033 -0.764092 13 6 0 1.193243 -1.343925 -0.045446 14 6 0 0.733028 -0.939676 1.330201 15 6 0 0.617042 0.590216 1.500673 16 1 0 0.831884 2.426059 0.320729 17 1 0 2.550163 1.498091 -1.258433 18 1 0 2.653095 -0.955018 -1.577223 19 1 0 1.070480 -2.403264 -0.272503 20 1 0 -0.240248 -1.419356 1.565124 21 1 0 1.248923 0.917681 2.352378 22 1 0 1.470143 -1.335091 2.059413 23 1 0 -0.430601 0.842047 1.762910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9012548 1.1010352 1.0232565 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7732142599 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002311 -0.005155 -0.000052 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.721338576921E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9998 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 -0.000245136 0.000744544 -0.003675985 2 8 0.002307195 0.001493273 -0.000555186 3 6 0.000097646 -0.007579449 -0.017054749 4 6 0.000398667 0.003448770 -0.018604059 5 1 0.000077639 -0.000361121 0.000279048 6 1 0.000584005 0.000988119 0.000870133 7 1 -0.000236309 0.001147192 -0.000039335 8 1 -0.000057105 -0.000249948 -0.000373781 9 8 0.000716992 -0.001703134 0.000297948 10 6 -0.000165561 -0.005147609 0.017998216 11 6 -0.000926175 -0.000476956 0.000632225 12 6 -0.001345297 0.001072117 0.000410505 13 6 -0.000894258 0.007750609 0.017513637 14 6 -0.000774135 -0.001898219 -0.000044122 15 6 -0.000103046 0.002950868 -0.000111988 16 1 -0.000191619 -0.000467091 -0.000038153 17 1 -0.000008928 -0.000242210 0.000003995 18 1 0.000198514 0.000103318 -0.000200357 19 1 -0.000078326 0.000113926 0.000248202 20 1 -0.000485853 0.000897345 0.001174008 21 1 0.000499834 -0.000271787 -0.000460449 22 1 0.000686908 0.000726400 -0.000257152 23 1 -0.000055653 -0.003038958 0.001987399 ------------------------------------------------------------------- Cartesian Forces: Max 0.018604059 RMS 0.004645629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018254969 RMS 0.002193241 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -8.31D-04 DEPred=-7.11D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 2.9878D+00 8.2932D-01 Trust test= 1.17D+00 RLast= 2.76D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00615 0.01462 0.01587 0.01656 0.01850 Eigenvalues --- 0.01986 0.02072 0.02085 0.02223 0.02419 Eigenvalues --- 0.02621 0.03119 0.03426 0.03714 0.03900 Eigenvalues --- 0.04786 0.04903 0.05552 0.05853 0.06126 Eigenvalues --- 0.06845 0.07304 0.07584 0.08324 0.09762 Eigenvalues --- 0.10556 0.11069 0.13759 0.14359 0.14776 Eigenvalues --- 0.14999 0.15199 0.15691 0.15913 0.18034 Eigenvalues --- 0.18632 0.20305 0.21554 0.24644 0.27766 Eigenvalues --- 0.28483 0.29783 0.30264 0.31301 0.32271 Eigenvalues --- 0.32531 0.33740 0.34516 0.34762 0.34971 Eigenvalues --- 0.35067 0.35076 0.35595 0.37407 0.38482 Eigenvalues --- 0.40715 0.42391 0.45276 0.46319 0.52861 Eigenvalues --- 0.572931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.11919543D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.34891 -0.34891 Iteration 1 RMS(Cart)= 0.00864308 RMS(Int)= 0.00035794 Iteration 2 RMS(Cart)= 0.00017147 RMS(Int)= 0.00031621 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00031621 Iteration 1 RMS(Cart)= 0.00006178 RMS(Int)= 0.00001352 Iteration 2 RMS(Cart)= 0.00000788 RMS(Int)= 0.00001436 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00001476 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00001489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74782 0.00066 -0.00210 0.00191 -0.00031 2.74751 R2 2.07686 -0.00022 -0.00047 -0.00070 -0.00117 2.07569 R3 2.07070 0.00001 0.00299 0.00376 0.00585 2.07656 R4 2.74400 0.00074 -0.00129 0.00393 0.00173 2.74573 R5 2.66381 0.00211 -0.00027 0.00529 0.00494 2.66874 R6 4.39650 0.00209 0.03827 0.02133 0.05986 4.45636 R7 2.60502 0.00141 -0.00181 0.00777 0.00582 2.61084 R8 2.02176 0.00099 0.00153 0.00256 0.00409 2.02585 R9 4.15740 0.01825 0.00000 0.00000 0.00000 4.15740 R10 2.02486 0.00024 -0.00008 0.00080 0.00072 2.02559 R11 2.66416 0.00044 -0.00271 0.00310 0.00023 2.66440 R12 4.15740 0.01750 0.00000 0.00000 0.00000 4.15740 R13 3.81474 0.00079 0.03594 0.03044 0.06665 3.88139 R14 4.41714 0.00322 0.03903 0.02013 0.06027 4.47740 R15 2.58783 0.00140 0.00045 0.00286 0.00334 2.59116 R16 2.84618 0.00038 -0.00221 0.00156 -0.00069 2.84548 R17 2.05945 0.00046 0.00141 0.00112 0.00253 2.06197 R18 2.69855 0.00135 -0.00177 0.00588 0.00414 2.70269 R19 2.05130 0.00013 -0.00149 0.00088 -0.00061 2.05069 R20 2.58802 0.00091 -0.00015 0.00251 0.00237 2.59039 R21 2.05203 -0.00012 -0.00106 0.00006 -0.00100 2.05103 R22 2.84567 -0.00025 -0.00188 -0.00034 -0.00227 2.84340 R23 2.06043 0.00005 0.00214 -0.00051 0.00164 2.06207 R24 2.91722 0.00024 -0.00254 -0.00101 -0.00335 2.91386 R25 2.09798 0.00033 -0.00053 -0.00112 -0.00153 2.09644 R26 2.09704 0.00013 -0.00044 0.00086 0.00042 2.09745 R27 2.09743 -0.00024 -0.00018 -0.00018 -0.00036 2.09707 R28 2.09559 0.00165 0.00499 -0.00136 0.00402 2.09961 A1 1.88356 0.00038 0.00215 0.00524 0.00739 1.89095 A2 1.90901 -0.00029 -0.00122 -0.00679 -0.00771 1.90129 A3 1.85670 0.00075 -0.00071 0.00332 0.00277 1.85947 A4 2.02375 0.00000 -0.00314 0.00157 -0.00155 2.02221 A5 1.89052 0.00004 0.00020 0.00097 0.00121 1.89173 A6 1.89329 -0.00080 0.00287 -0.00400 -0.00166 1.89164 A7 1.87043 -0.00058 0.00009 -0.00150 -0.00154 1.86889 A8 1.61473 -0.00034 0.00089 0.00280 0.00366 1.61839 A9 1.60594 0.00085 0.00175 -0.00618 -0.00441 1.60153 A10 1.91119 -0.00019 0.00013 -0.00045 -0.00043 1.91077 A11 1.95273 -0.00054 0.00060 -0.00422 -0.00364 1.94909 A12 2.33555 0.00083 -0.00332 0.00475 0.00150 2.33705 A13 2.34032 0.00028 0.00158 0.00055 0.00220 2.34252 A14 1.91602 0.00023 -0.00051 0.00042 -0.00015 1.91587 A15 1.94706 -0.00031 -0.00050 -0.00152 -0.00199 1.94507 A16 1.83790 0.00143 0.00439 0.00570 0.01065 1.84855 A17 1.86769 -0.00011 0.00139 -0.00149 -0.00002 1.86767 A18 1.40374 0.00001 0.00400 0.00838 0.01234 1.41608 A19 1.58124 0.00098 0.00549 -0.00292 0.00288 1.58412 A20 2.12145 -0.00005 0.00042 -0.00274 -0.00233 2.11912 A21 2.11883 -0.00020 -0.00086 -0.00112 -0.00201 2.11682 A22 1.99548 0.00022 -0.00093 0.00201 0.00104 1.99652 A23 2.06417 -0.00001 -0.00094 -0.00086 -0.00177 2.06240 A24 2.12816 -0.00021 0.00131 -0.00180 -0.00051 2.12765 A25 2.07477 0.00021 -0.00068 0.00238 0.00168 2.07644 A26 2.06611 -0.00041 -0.00039 -0.00228 -0.00267 2.06345 A27 2.07400 0.00043 -0.00007 0.00263 0.00255 2.07655 A28 2.12845 -0.00003 0.00072 -0.00141 -0.00070 2.12775 A29 2.11423 -0.00007 0.00085 -0.00149 -0.00072 2.11351 A30 2.11728 -0.00008 -0.00220 -0.00057 -0.00276 2.11452 A31 2.00055 0.00010 0.00109 -0.00026 0.00086 2.00141 A32 1.97130 0.00076 0.00039 0.00079 0.00127 1.97257 A33 1.92329 0.00017 0.00074 0.00017 0.00080 1.92409 A34 1.87721 -0.00088 0.00339 -0.00142 0.00184 1.87905 A35 1.91661 -0.00030 0.00546 0.00621 0.01159 1.92820 A36 1.90760 0.00057 0.00090 0.00374 0.00460 1.91220 A37 1.86431 -0.00038 -0.01162 -0.01031 -0.02181 1.84250 A38 1.97748 -0.00030 -0.00053 -0.00004 -0.00067 1.97681 A39 1.87880 -0.00060 0.00035 -0.00027 -0.00010 1.87870 A40 1.92925 0.00167 0.00465 -0.00200 0.00308 1.93233 A41 1.91172 0.00070 -0.00056 0.00193 0.00151 1.91323 A42 1.89880 -0.00039 0.00269 0.00897 0.01148 1.91028 A43 1.86437 -0.00114 -0.00708 -0.00932 -0.01661 1.84776 A44 1.89820 0.00306 -0.01277 -0.00443 -0.01716 1.88105 A45 0.98455 -0.00073 -0.00877 -0.00608 -0.01514 0.96941 A46 2.33067 0.00066 -0.01404 -0.01773 -0.03248 2.29818 A47 1.93772 0.00222 -0.01764 -0.00339 -0.02175 1.91597 D1 2.07275 -0.00043 -0.00256 0.00670 0.00411 2.07686 D2 -2.58922 0.00033 -0.00044 0.00100 0.00053 -2.58869 D3 -1.99451 -0.00036 -0.00584 0.00771 0.00203 -1.99248 D4 -0.37330 0.00039 -0.00373 0.00201 -0.00155 -0.37485 D5 0.04706 -0.00104 -0.00347 0.00136 -0.00234 0.04472 D6 1.66827 -0.00029 -0.00136 -0.00434 -0.00592 1.66236 D7 1.47372 -0.00005 0.00253 0.00508 0.00732 1.48105 D8 -2.67542 0.00023 0.00212 0.00776 0.00986 -2.66555 D9 -0.54461 -0.00034 0.00245 0.00699 0.00908 -0.53553 D10 -0.06876 0.00124 0.00458 0.00259 0.00742 -0.06134 D11 -1.59904 0.00017 -0.00224 0.00280 0.00051 -1.59852 D12 -2.08977 0.00039 0.00235 -0.00565 -0.00319 -2.09296 D13 2.66314 -0.00067 -0.00448 -0.00545 -0.01009 2.65305 D14 1.98326 0.00089 0.00423 -0.00561 -0.00098 1.98229 D15 0.45299 -0.00017 -0.00259 -0.00540 -0.00788 0.44511 D16 -0.00729 0.00044 0.00095 -0.00495 -0.00385 -0.01114 D17 -2.78296 0.00000 0.00724 -0.00638 0.00093 -2.78203 D18 -1.63497 0.00056 -0.00053 -0.00588 -0.00623 -1.64120 D19 1.87254 0.00013 0.00576 -0.00731 -0.00145 1.87108 D20 -1.73920 0.00003 0.00138 0.00420 0.00595 -1.73326 D21 0.13334 -0.00052 0.00161 0.00249 0.00432 0.13766 D22 -2.71005 -0.00008 0.00074 0.00872 0.00939 -2.70066 D23 -0.03737 0.00037 0.00203 0.00679 0.00885 -0.02852 D24 -0.04662 -0.00002 -0.00604 0.00742 0.00140 -0.04523 D25 2.62606 0.00043 -0.00475 0.00549 0.00085 2.62691 D26 0.06645 -0.00103 -0.00413 -0.00590 -0.01019 0.05627 D27 1.46571 -0.00072 0.00167 0.00204 0.00361 1.46932 D28 2.85154 -0.00055 -0.00254 -0.00689 -0.00950 2.84204 D29 -2.03239 -0.00024 0.00327 0.00104 0.00429 -2.02809 D30 0.37517 0.00034 -0.00348 -0.00366 -0.00674 0.36843 D31 -1.15862 -0.00192 0.02345 -0.00490 0.01774 -1.14088 D32 -0.27389 -0.00006 0.00247 0.00334 0.00558 -0.26831 D33 1.97926 -0.00044 -0.00551 -0.01585 -0.02044 1.95882 D34 -2.14408 0.00023 0.00225 0.00469 0.00654 -2.13754 D35 0.10908 -0.00016 -0.00573 -0.01451 -0.01948 0.08960 D36 0.55080 0.00007 0.00294 0.00641 0.00933 0.56013 D37 -2.78480 0.00004 0.00096 0.00500 0.00595 -2.77885 D38 -2.93525 0.00001 -0.00217 0.00030 -0.00186 -2.93712 D39 0.01233 -0.00001 -0.00416 -0.00110 -0.00524 0.00709 D40 -0.48732 -0.00002 -0.00251 -0.00874 -0.01119 -0.49851 D41 1.62921 0.00025 -0.00331 -0.00653 -0.00979 1.61941 D42 -2.62372 -0.00055 -0.00905 -0.01892 -0.02806 -2.65178 D43 2.97614 0.00010 0.00227 -0.00254 -0.00021 2.97593 D44 -1.19052 0.00038 0.00148 -0.00032 0.00119 -1.18932 D45 0.83974 -0.00043 -0.00427 -0.01271 -0.01707 0.82267 D46 -0.01835 -0.00004 -0.00266 0.00132 -0.00133 -0.01968 D47 2.94403 -0.00008 -0.00105 -0.00526 -0.00629 2.93774 D48 -2.97199 0.00003 -0.00096 0.00314 0.00218 -2.96981 D49 -0.00961 -0.00001 0.00065 -0.00344 -0.00278 -0.01239 D50 -0.55330 0.00005 0.00228 -0.00711 -0.00479 -0.55809 D51 2.94452 0.00021 0.00297 0.00075 0.00375 2.94827 D52 2.77338 0.00005 0.00071 -0.00074 -0.00002 2.77336 D53 -0.01198 0.00021 0.00140 0.00712 0.00852 -0.00346 D54 0.56456 0.00026 -0.00150 0.00517 0.00368 0.56825 D55 2.71528 0.00054 0.00639 0.01396 0.02035 2.73562 D56 -1.54183 -0.00032 -0.00514 0.00097 -0.00412 -1.54596 D57 -2.91095 0.00008 -0.00278 -0.00223 -0.00502 -2.91597 D58 -0.76024 0.00035 0.00511 0.00655 0.01165 -0.74859 D59 1.26583 -0.00051 -0.00642 -0.00644 -0.01282 1.25301 D60 -0.05323 -0.00010 0.00161 0.00291 0.00446 -0.04877 D61 -2.15114 0.00036 0.00191 0.00192 0.00398 -2.14716 D62 2.10000 0.00156 0.00918 0.00694 0.01657 2.11658 D63 -2.20764 -0.00064 -0.00361 -0.00251 -0.00625 -2.21389 D64 1.97764 -0.00017 -0.00331 -0.00350 -0.00674 1.97090 D65 -0.05441 0.00102 0.00396 0.00152 0.00586 -0.04855 D66 2.03576 -0.00033 0.00673 0.00420 0.01079 2.04655 D67 -0.06215 0.00014 0.00703 0.00321 0.01031 -0.05184 D68 -2.09419 0.00133 0.01430 0.00823 0.02290 -2.07129 D69 -0.81339 -0.00168 -0.00184 -0.00639 -0.00805 -0.82144 D70 1.36892 -0.00081 0.00291 -0.00090 0.00239 1.37131 D71 -2.84753 -0.00051 0.00035 0.00100 0.00146 -2.84607 D72 1.74475 0.00166 -0.02416 0.00100 -0.02188 1.72287 D73 0.64340 0.00077 0.00407 0.01143 0.01490 0.65830 D74 -0.43705 0.00118 -0.02840 -0.00384 -0.03125 -0.46831 D75 -1.53840 0.00029 -0.00017 0.00659 0.00552 -1.53288 D76 -2.49924 0.00118 -0.02528 -0.00573 -0.02984 -2.52908 D77 2.68260 0.00029 0.00295 0.00471 0.00693 2.68954 Item Value Threshold Converged? Maximum Force 0.002469 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.051828 0.001800 NO RMS Displacement 0.008642 0.001200 NO Predicted change in Energy=-2.024876D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.288367 -0.385373 -0.255063 2 8 0 -5.064129 0.837059 -0.121876 3 6 0 -6.379868 0.457752 0.223630 4 6 0 -6.458415 -0.919742 0.295368 5 1 0 -3.913900 -0.446571 -1.285856 6 1 0 -3.524719 -0.410926 0.534681 7 1 0 -7.086790 1.232017 -0.000041 8 1 0 -7.253507 -1.629937 0.183972 9 8 0 -5.210755 -1.486513 -0.036355 10 6 0 -6.588951 -1.449970 2.426521 11 6 0 -7.782498 -0.800501 2.610325 12 6 0 -7.797686 0.625938 2.507743 13 6 0 -6.614629 1.270364 2.254529 14 6 0 -5.307856 0.723767 2.762052 15 6 0 -5.281610 -0.816753 2.823036 16 1 0 -6.546304 -2.533493 2.305007 17 1 0 -8.726240 -1.334811 2.648660 18 1 0 -8.752625 1.139472 2.458926 19 1 0 -6.593701 2.328864 1.990229 20 1 0 -4.467689 1.102095 2.144207 21 1 0 -5.049056 -1.144811 3.857336 22 1 0 -5.141051 1.138778 3.777865 23 1 0 -4.452193 -1.198023 2.189657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453921 0.000000 3 C 2.305294 1.412239 0.000000 4 C 2.301659 2.281333 1.381595 0.000000 5 H 1.098410 2.079803 3.029413 3.032939 0.000000 6 H 1.098867 2.087659 3.000539 2.987096 1.862012 7 H 3.242246 2.064460 1.072033 2.261014 3.812900 8 H 3.245574 3.312551 2.263463 1.071894 3.835847 9 O 1.452977 2.329764 2.283546 1.409939 2.079559 10 C 3.690115 3.748322 2.921618 2.199999 4.684490 11 C 4.537811 4.187607 3.040868 2.669539 5.501957 12 C 4.579429 3.798922 2.693635 3.012869 5.534028 13 C 3.801449 2.870384 2.200001 2.942665 4.772434 14 C 3.372319 2.896426 2.768314 3.179535 4.438284 15 C 3.263022 3.384509 3.096360 2.790087 4.346338 16 H 4.033195 4.409901 3.647928 2.578869 4.917224 17 H 5.387742 5.079759 3.820931 3.294434 6.279172 18 H 5.442471 4.511873 3.330355 3.766264 6.320773 19 H 4.209867 3.004340 2.582181 3.666647 5.061334 20 H 2.828642 2.358203 2.785718 3.386595 3.803995 21 H 4.250556 4.445466 4.188447 3.837261 5.313054 22 H 4.394840 3.912152 3.825056 4.254497 5.446146 23 H 2.581453 3.139938 3.212909 2.773212 3.596336 6 7 8 9 10 6 H 0.000000 7 H 3.958982 0.000000 8 H 3.938635 2.872706 0.000000 9 O 2.079829 3.303215 2.059600 0.000000 10 C 3.748092 3.650904 2.345858 2.822503 0.000000 11 C 4.752762 3.380702 2.618203 3.753584 1.371185 12 C 4.819368 2.676132 3.284055 4.198464 2.403546 13 C 3.915630 2.303799 3.620376 3.849595 2.725887 14 C 3.070552 3.324467 3.996496 3.567331 2.545372 15 C 2.913405 3.927581 3.393274 2.937638 1.505765 16 H 4.095036 4.447970 2.411501 2.891684 1.091149 17 H 5.690193 4.036337 2.886301 4.426167 2.151885 18 H 5.782513 2.971546 3.884894 5.066268 3.374573 19 H 4.363911 2.325379 4.401138 4.536153 3.803940 20 H 2.401874 3.387384 4.366613 3.465241 3.330539 21 H 3.728569 4.968001 4.311445 3.912000 2.124060 22 H 3.941111 4.250549 5.004430 4.630906 3.259473 23 H 2.053941 4.200116 3.472274 2.369341 2.164560 11 12 13 14 15 11 C 0.000000 12 C 1.430204 0.000000 13 C 2.403953 1.370776 0.000000 14 C 2.910372 2.504695 1.504661 0.000000 15 C 2.509970 2.917432 2.540905 1.541950 0.000000 16 H 2.150501 3.404272 3.804805 3.514596 2.194311 17 H 1.085176 2.174076 3.376563 3.991986 3.487731 18 H 2.174296 1.085360 2.151729 3.482977 4.000917 19 H 3.404509 2.148804 1.091199 2.196689 3.508569 20 H 3.850337 3.383455 2.156348 1.109390 2.192089 21 H 3.024118 3.537220 3.294402 2.181332 1.109721 22 H 3.478677 2.988968 2.123511 1.109925 2.180724 23 H 3.380224 3.823655 3.282266 2.180154 1.111066 16 17 18 19 20 16 H 0.000000 17 H 2.511385 0.000000 18 H 4.287448 2.481687 0.000000 19 H 4.872766 4.289962 2.509040 0.000000 20 H 4.190942 4.932367 4.296641 2.459390 0.000000 21 H 2.565135 3.875394 4.570549 4.235379 2.884681 22 H 4.198764 4.499703 3.844875 2.592709 1.767371 23 H 2.486381 4.300799 4.902051 4.130951 2.300619 21 22 23 21 H 0.000000 22 H 2.286822 0.000000 23 H 1.772069 2.908190 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.356822 -0.045308 0.359264 2 8 0 -1.664209 -1.163392 -0.260463 3 6 0 -0.627949 -0.621822 -1.052476 4 6 0 -0.654364 0.756801 -0.965837 5 1 0 -3.402846 -0.058128 0.024341 6 1 0 -2.200957 -0.087512 1.446201 7 1 0 -0.301022 -1.313348 -1.803586 8 1 0 -0.326199 1.552365 -1.604853 9 8 0 -1.728150 1.162740 -0.147226 10 6 0 1.054641 1.359273 0.281690 11 6 0 1.986773 0.860645 -0.591607 12 6 0 2.050506 -0.556383 -0.774506 13 6 0 1.192820 -1.342827 -0.050001 14 6 0 0.746579 -0.939957 1.329335 15 6 0 0.632508 0.587819 1.503979 16 1 0 0.830105 2.426291 0.322464 17 1 0 2.540032 1.503430 -1.268614 18 1 0 2.641305 -0.954861 -1.593150 19 1 0 1.072199 -2.403508 -0.276104 20 1 0 -0.215334 -1.432217 1.580627 21 1 0 1.275323 0.915508 2.347121 22 1 0 1.485307 -1.342614 2.053270 23 1 0 -0.407198 0.850366 1.794753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8962553 1.0974066 1.0206742 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4070476412 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001295 -0.002194 -0.000574 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.744080587435E-02 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9998 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 0.000776231 0.000530361 -0.000985897 2 8 0.000346147 -0.000040148 -0.000324410 3 6 0.000838294 -0.008883717 -0.017524675 4 6 0.001260331 0.006455806 -0.017430944 5 1 -0.000334839 -0.000052086 0.000183131 6 1 -0.000175363 0.000640774 -0.000224598 7 1 0.000424710 0.000031991 0.000141831 8 1 0.000000437 0.000199099 -0.000055246 9 8 0.000668321 -0.000490765 0.000060531 10 6 -0.001618057 -0.005150647 0.018052534 11 6 0.000303352 0.001146975 -0.000280159 12 6 -0.000180771 -0.001113429 0.000051233 13 6 -0.002397599 0.007672282 0.017512422 14 6 0.000535876 -0.000732384 0.000022213 15 6 0.001328024 0.001713210 -0.000823403 16 1 -0.000142104 0.000272250 -0.000115018 17 1 -0.000013879 -0.000077674 0.000043105 18 1 0.000059829 -0.000063154 0.000006507 19 1 0.000045305 -0.000363188 0.000037378 20 1 -0.000328621 -0.000222161 -0.000258585 21 1 0.000073316 -0.000044306 0.000191085 22 1 -0.000096489 0.000136726 0.000415007 23 1 -0.001372453 -0.001565815 0.001305960 ------------------------------------------------------------------- Cartesian Forces: Max 0.018052534 RMS 0.004630659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017451706 RMS 0.002067229 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -2.27D-04 DEPred=-2.02D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 2.9878D+00 4.6485D-01 Trust test= 1.12D+00 RLast= 1.55D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00585 0.01448 0.01601 0.01643 0.01686 Eigenvalues --- 0.01907 0.02063 0.02088 0.02226 0.02424 Eigenvalues --- 0.02677 0.03123 0.03454 0.03627 0.03758 Eigenvalues --- 0.04677 0.04972 0.05559 0.05834 0.06213 Eigenvalues --- 0.06833 0.07218 0.07680 0.08403 0.09768 Eigenvalues --- 0.10705 0.11221 0.13675 0.14399 0.14713 Eigenvalues --- 0.14955 0.15096 0.15676 0.15904 0.18057 Eigenvalues --- 0.18823 0.20282 0.21688 0.24800 0.28529 Eigenvalues --- 0.28925 0.29802 0.30256 0.31341 0.32294 Eigenvalues --- 0.32536 0.33862 0.34601 0.34921 0.35052 Eigenvalues --- 0.35071 0.35201 0.35712 0.37410 0.38599 Eigenvalues --- 0.41917 0.43275 0.45927 0.46187 0.52950 Eigenvalues --- 0.574871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-4.40248997D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10320 -0.00526 -0.09794 Iteration 1 RMS(Cart)= 0.00435880 RMS(Int)= 0.00014497 Iteration 2 RMS(Cart)= 0.00003180 RMS(Int)= 0.00014253 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014253 Iteration 1 RMS(Cart)= 0.00002674 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000617 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74751 -0.00034 -0.00062 -0.00083 -0.00151 2.74600 R2 2.07569 -0.00028 -0.00025 -0.00104 -0.00130 2.07440 R3 2.07656 -0.00108 0.00144 -0.00008 0.00096 2.07751 R4 2.74573 -0.00034 -0.00018 0.00038 -0.00023 2.74550 R5 2.66874 0.00003 0.00043 0.00093 0.00133 2.67008 R6 4.45636 0.00155 0.01692 0.00877 0.02579 4.48215 R7 2.61084 -0.00192 0.00009 -0.00412 -0.00409 2.60675 R8 2.02585 -0.00029 0.00085 -0.00031 0.00054 2.02639 R9 4.15740 0.01745 0.00000 0.00000 0.00000 4.15740 R10 2.02559 -0.00013 0.00005 -0.00020 -0.00015 2.02544 R11 2.66440 0.00010 -0.00074 0.00113 0.00033 2.66473 R12 4.15740 0.01680 0.00000 0.00000 0.00000 4.15740 R13 3.88139 0.00070 0.01697 0.01997 0.03708 3.91846 R14 4.47740 0.00217 0.01718 0.00832 0.02599 4.50339 R15 2.59116 -0.00010 0.00047 -0.00007 0.00041 2.59158 R16 2.84548 0.00043 -0.00069 0.00173 0.00103 2.84651 R17 2.06197 -0.00026 0.00066 -0.00079 -0.00013 2.06184 R18 2.70269 -0.00097 -0.00007 -0.00197 -0.00203 2.70066 R19 2.05069 0.00005 -0.00048 0.00031 -0.00018 2.05051 R20 2.59039 0.00008 0.00020 0.00046 0.00066 2.59106 R21 2.05103 -0.00008 -0.00040 -0.00013 -0.00053 2.05050 R22 2.84340 0.00018 -0.00076 0.00132 0.00053 2.84393 R23 2.06207 -0.00036 0.00077 -0.00110 -0.00033 2.06174 R24 2.91386 -0.00034 -0.00106 -0.00170 -0.00267 2.91119 R25 2.09644 0.00071 -0.00031 -0.00115 -0.00142 2.09503 R26 2.09745 0.00042 -0.00008 0.00149 0.00141 2.09887 R27 2.09707 0.00021 -0.00009 0.00080 0.00071 2.09778 R28 2.09961 0.00032 0.00182 -0.00309 -0.00110 2.09851 A1 1.89095 0.00006 0.00137 0.00088 0.00224 1.89319 A2 1.90129 0.00027 -0.00114 -0.00206 -0.00307 1.89823 A3 1.85947 0.00006 0.00009 -0.00051 -0.00034 1.85912 A4 2.02221 0.00002 -0.00104 0.00380 0.00278 2.02499 A5 1.89173 0.00007 0.00018 -0.00067 -0.00046 1.89127 A6 1.89164 -0.00047 0.00064 -0.00176 -0.00138 1.89026 A7 1.86889 -0.00023 -0.00013 0.00026 0.00006 1.86895 A8 1.61839 -0.00061 0.00063 -0.00268 -0.00208 1.61630 A9 1.60153 0.00078 0.00004 -0.00300 -0.00295 1.59859 A10 1.91077 0.00020 -0.00001 -0.00010 -0.00014 1.91062 A11 1.94909 -0.00046 -0.00021 -0.00213 -0.00235 1.94674 A12 2.33705 0.00044 -0.00078 0.00336 0.00262 2.33967 A13 2.34252 -0.00022 0.00067 -0.00225 -0.00155 2.34096 A14 1.91587 0.00037 -0.00016 0.00097 0.00078 1.91665 A15 1.94507 -0.00006 -0.00035 -0.00035 -0.00069 1.94439 A16 1.84855 0.00124 0.00233 0.00276 0.00532 1.85386 A17 1.86767 -0.00035 0.00039 -0.00082 -0.00040 1.86727 A18 1.41608 0.00010 0.00240 0.00622 0.00860 1.42467 A19 1.58412 0.00082 0.00184 -0.00403 -0.00206 1.58206 A20 2.11912 -0.00004 -0.00012 -0.00045 -0.00057 2.11855 A21 2.11682 -0.00011 -0.00045 -0.00036 -0.00082 2.11600 A22 1.99652 0.00017 -0.00015 0.00158 0.00141 1.99793 A23 2.06240 0.00032 -0.00045 0.00086 0.00043 2.06283 A24 2.12765 -0.00021 0.00031 -0.00111 -0.00080 2.12685 A25 2.07644 -0.00010 -0.00002 0.00041 0.00038 2.07683 A26 2.06345 0.00000 -0.00039 -0.00015 -0.00053 2.06291 A27 2.07655 -0.00002 0.00024 0.00025 0.00049 2.07705 A28 2.12775 0.00002 0.00013 -0.00015 -0.00003 2.12773 A29 2.11351 -0.00017 0.00016 -0.00040 -0.00026 2.11325 A30 2.11452 0.00015 -0.00090 0.00063 -0.00026 2.11425 A31 2.00141 0.00004 0.00039 -0.00003 0.00038 2.00178 A32 1.97257 0.00026 0.00024 0.00047 0.00076 1.97333 A33 1.92409 0.00057 0.00029 -0.00009 0.00015 1.92424 A34 1.87905 -0.00078 0.00114 -0.00178 -0.00069 1.87836 A35 1.92820 -0.00057 0.00273 0.00110 0.00378 1.93198 A36 1.91220 0.00028 0.00073 -0.00025 0.00046 1.91266 A37 1.84250 0.00024 -0.00551 0.00047 -0.00499 1.83751 A38 1.97681 -0.00031 -0.00022 -0.00033 -0.00060 1.97620 A39 1.87870 -0.00066 0.00009 -0.00069 -0.00068 1.87802 A40 1.93233 0.00147 0.00162 -0.00158 0.00021 1.93255 A41 1.91323 0.00054 0.00000 -0.00054 -0.00049 1.91274 A42 1.91028 -0.00039 0.00194 0.00486 0.00673 1.91701 A43 1.84776 -0.00068 -0.00370 -0.00195 -0.00574 1.84202 A44 1.88105 0.00304 -0.00535 -0.00008 -0.00542 1.87563 A45 0.96941 -0.00089 -0.00402 -0.00380 -0.00794 0.96148 A46 2.29818 0.00117 -0.00729 -0.01093 -0.01848 2.27970 A47 1.91597 0.00226 -0.00720 0.00004 -0.00750 1.90847 D1 2.07686 -0.00053 -0.00029 0.00198 0.00168 2.07854 D2 -2.58869 0.00009 -0.00007 -0.00197 -0.00205 -2.59074 D3 -1.99248 -0.00028 -0.00143 0.00596 0.00462 -1.98786 D4 -0.37485 0.00033 -0.00121 0.00200 0.00089 -0.37396 D5 0.04472 -0.00067 -0.00122 0.00259 0.00128 0.04600 D6 1.66236 -0.00006 -0.00099 -0.00137 -0.00245 1.65991 D7 1.48105 -0.00026 0.00147 0.00358 0.00492 1.48596 D8 -2.66555 0.00004 0.00161 0.00582 0.00743 -2.65812 D9 -0.53553 -0.00022 0.00162 0.00623 0.00769 -0.52784 D10 -0.06134 0.00071 0.00205 -0.00291 -0.00076 -0.06210 D11 -1.59852 -0.00025 -0.00058 -0.00072 -0.00132 -1.59984 D12 -2.09296 0.00058 0.00033 -0.00334 -0.00296 -2.09592 D13 2.65305 -0.00038 -0.00230 -0.00114 -0.00352 2.64953 D14 1.98229 0.00081 0.00109 -0.00647 -0.00521 1.97708 D15 0.44511 -0.00015 -0.00154 -0.00428 -0.00577 0.43934 D16 -0.01114 0.00040 -0.00013 -0.00126 -0.00133 -0.01246 D17 -2.78203 -0.00006 0.00213 -0.00445 -0.00229 -2.78433 D18 -1.64120 0.00081 -0.00079 0.00247 0.00176 -1.63944 D19 1.87108 0.00035 0.00147 -0.00072 0.00080 1.87188 D20 -1.73326 -0.00011 0.00100 -0.00313 -0.00196 -1.73522 D21 0.13766 -0.00032 0.00090 -0.00317 -0.00217 0.13549 D22 -2.70066 -0.00024 0.00118 0.00374 0.00488 -2.69578 D23 -0.02852 0.00004 0.00148 -0.00065 0.00084 -0.02768 D24 -0.04523 0.00007 -0.00155 0.00591 0.00437 -0.04086 D25 2.62691 0.00034 -0.00124 0.00152 0.00033 2.62723 D26 0.05627 -0.00047 -0.00221 0.00228 0.00000 0.05626 D27 1.46932 -0.00010 0.00084 0.00757 0.00837 1.47769 D28 2.84204 -0.00034 -0.00169 -0.00170 -0.00343 2.83861 D29 -2.02809 0.00003 0.00136 0.00359 0.00495 -2.02315 D30 0.36843 0.00020 -0.00167 -0.00348 -0.00498 0.36346 D31 -1.14088 -0.00156 0.00841 -0.00811 -0.00009 -1.14097 D32 -0.26831 0.00006 0.00127 0.00301 0.00417 -0.26415 D33 1.95882 0.00022 -0.00366 -0.01000 -0.01325 1.94557 D34 -2.13754 0.00056 0.00131 0.00342 0.00454 -2.13300 D35 0.08960 0.00071 -0.00362 -0.00960 -0.01287 0.07673 D36 0.56013 -0.00004 0.00179 -0.00036 0.00143 0.56156 D37 -2.77885 0.00002 0.00088 0.00064 0.00152 -2.77732 D38 -2.93712 0.00004 -0.00080 0.00258 0.00178 -2.93534 D39 0.00709 0.00010 -0.00171 0.00358 0.00188 0.00897 D40 -0.49851 0.00011 -0.00186 -0.00037 -0.00220 -0.50071 D41 1.61941 0.00013 -0.00194 -0.00174 -0.00366 1.61575 D42 -2.65178 -0.00027 -0.00544 -0.00530 -0.01078 -2.66256 D43 2.97593 0.00009 0.00062 -0.00278 -0.00213 2.97380 D44 -1.18932 0.00011 0.00054 -0.00415 -0.00360 -1.19292 D45 0.82267 -0.00029 -0.00296 -0.00771 -0.01071 0.81196 D46 -0.01968 0.00006 -0.00088 0.00088 0.00000 -0.01969 D47 2.93774 0.00005 -0.00094 0.00052 -0.00041 2.93732 D48 -2.96981 0.00002 -0.00004 0.00009 0.00004 -2.96977 D49 -0.01239 0.00000 -0.00010 -0.00027 -0.00037 -0.01276 D50 -0.55809 0.00005 0.00015 -0.00041 -0.00025 -0.55834 D51 2.94827 -0.00004 0.00122 -0.00108 0.00016 2.94843 D52 2.77336 0.00007 0.00020 -0.00009 0.00012 2.77348 D53 -0.00346 -0.00002 0.00127 -0.00075 0.00052 -0.00293 D54 0.56825 -0.00007 -0.00004 -0.00050 -0.00053 0.56771 D55 2.73562 -0.00020 0.00389 0.00121 0.00511 2.74073 D56 -1.54596 -0.00005 -0.00187 0.00074 -0.00111 -1.54707 D57 -2.91597 0.00004 -0.00130 0.00027 -0.00103 -2.91700 D58 -0.74859 -0.00009 0.00264 0.00198 0.00461 -0.74399 D59 1.25301 0.00006 -0.00313 0.00150 -0.00161 1.25140 D60 -0.04877 0.00000 0.00091 0.00088 0.00177 -0.04700 D61 -2.14716 0.00066 0.00095 0.00236 0.00337 -2.14379 D62 2.11658 0.00139 0.00429 0.00226 0.00674 2.12332 D63 -2.21389 -0.00051 -0.00166 -0.00018 -0.00190 -2.21579 D64 1.97090 0.00016 -0.00162 0.00130 -0.00029 1.97060 D65 -0.04855 0.00089 0.00172 0.00120 0.00308 -0.04547 D66 2.04655 -0.00063 0.00300 -0.00124 0.00171 2.04826 D67 -0.05184 0.00004 0.00304 0.00025 0.00331 -0.04853 D68 -2.07129 0.00077 0.00638 0.00014 0.00668 -2.06461 D69 -0.82144 -0.00118 -0.00135 0.00102 -0.00025 -0.82169 D70 1.37131 -0.00085 0.00106 0.00235 0.00358 1.37488 D71 -2.84607 -0.00068 0.00025 0.00290 0.00320 -2.84287 D72 1.72287 0.00151 -0.00904 0.00454 -0.00391 1.71896 D73 0.65830 0.00095 0.00268 0.00870 0.01110 0.66940 D74 -0.46831 0.00116 -0.01120 0.00260 -0.00816 -0.47646 D75 -1.53288 0.00059 0.00052 0.00675 0.00686 -1.52603 D76 -2.52908 0.00109 -0.01018 0.00183 -0.00783 -2.53690 D77 2.68954 0.00053 0.00154 0.00598 0.00718 2.69672 Item Value Threshold Converged? Maximum Force 0.001649 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.025054 0.001800 NO RMS Displacement 0.004356 0.001200 NO Predicted change in Energy=-4.864277D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.289518 -0.381644 -0.261755 2 8 0 -5.068254 0.837894 -0.128113 3 6 0 -6.382158 0.454952 0.223204 4 6 0 -6.456234 -0.920560 0.296077 5 1 0 -3.916374 -0.444872 -1.292173 6 1 0 -3.526682 -0.402546 0.529613 7 1 0 -7.090366 1.229095 0.001811 8 1 0 -7.249971 -1.632112 0.184455 9 8 0 -5.208228 -1.484923 -0.039174 10 6 0 -6.589323 -1.449809 2.427316 11 6 0 -7.782544 -0.798803 2.609418 12 6 0 -7.796623 0.626522 2.506174 13 6 0 -6.612192 1.269523 2.253859 14 6 0 -5.306646 0.721409 2.763731 15 6 0 -5.281826 -0.817628 2.827021 16 1 0 -6.548790 -2.533243 2.304930 17 1 0 -8.726411 -1.332759 2.646971 18 1 0 -8.750645 1.140997 2.455638 19 1 0 -6.589956 2.327717 1.989153 20 1 0 -4.465068 1.101923 2.150512 21 1 0 -5.054105 -1.143939 3.863352 22 1 0 -5.140661 1.138567 3.779617 23 1 0 -4.449961 -1.207078 2.202915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453121 0.000000 3 C 2.305260 1.412945 0.000000 4 C 2.301361 2.280040 1.379431 0.000000 5 H 1.097723 2.080228 3.030865 3.033101 0.000000 6 H 1.099372 2.085123 2.997155 2.984150 1.863480 7 H 3.241712 2.063700 1.072320 2.260472 3.814549 8 H 3.244543 3.310365 2.260628 1.071814 3.834428 9 O 1.452858 2.328729 2.282558 1.410113 2.078605 10 C 3.696104 3.751993 2.920470 2.199999 4.689259 11 C 4.540802 4.188105 3.037598 2.669357 5.504085 12 C 4.580132 3.798440 2.691115 3.012413 5.534587 13 C 3.801247 2.871209 2.200001 2.941717 4.772937 14 C 3.377105 2.903990 2.771643 3.179140 4.443357 15 C 3.273422 3.393992 3.100009 2.792043 4.355590 16 H 4.039996 4.413191 3.645636 2.577752 4.922405 17 H 5.389928 5.078872 3.816553 3.293982 6.280259 18 H 5.440985 4.508619 3.326282 3.765374 6.319117 19 H 4.207046 3.002993 2.582441 3.665472 5.059880 20 H 2.837397 2.371851 2.794338 3.390296 3.813886 21 H 4.264058 4.456417 4.191760 3.839441 5.325652 22 H 4.400928 3.919949 3.828409 4.255089 5.452450 23 H 2.604166 3.161943 3.227226 2.782670 3.616810 6 7 8 9 10 6 H 0.000000 7 H 3.954829 0.000000 8 H 3.936223 2.871470 0.000000 9 O 2.079100 3.303032 2.059221 0.000000 10 C 3.752040 3.648376 2.345232 2.827053 0.000000 11 C 4.753417 3.375070 2.618870 3.756714 1.371403 12 C 4.816448 2.670904 3.284909 4.199617 2.403111 13 C 3.910143 2.302609 3.620591 3.849168 2.724955 14 C 3.069662 3.326802 3.996028 3.568454 2.544135 15 C 2.920771 3.929594 3.394132 2.943768 1.506308 16 H 4.101800 4.444419 2.408341 2.896706 1.091078 17 H 5.690842 4.029468 2.886775 4.429011 2.151534 18 H 5.777707 2.964044 3.885927 5.066386 3.374077 19 H 4.355254 2.325276 4.401454 4.534259 3.802853 20 H 2.402355 3.394891 4.369899 3.469695 3.331729 21 H 3.741189 4.968818 4.312125 3.920425 2.124299 22 H 3.942395 4.252219 5.005101 4.633619 3.259912 23 H 2.073561 4.213257 3.477771 2.383092 2.164750 11 12 13 14 15 11 C 0.000000 12 C 1.429128 0.000000 13 C 2.402939 1.371128 0.000000 14 C 2.909455 2.505061 1.504942 0.000000 15 C 2.510238 2.917656 2.540589 1.540538 0.000000 16 H 2.150150 3.403190 3.803638 3.513714 2.195703 17 H 1.085083 2.173272 3.375846 3.990995 3.487542 18 H 2.173406 1.085079 2.151794 3.483118 4.000856 19 H 3.403251 2.148818 1.091026 2.197062 3.508051 20 H 3.850844 3.384046 2.156134 1.108640 2.193042 21 H 3.022556 3.535233 3.292856 2.180015 1.110098 22 H 3.478837 2.989646 2.123792 1.110673 2.180382 23 H 3.382017 3.828081 3.288068 2.183457 1.110485 16 17 18 19 20 16 H 0.000000 17 H 2.510017 0.000000 18 H 4.286131 2.481263 0.000000 19 H 4.871380 4.289085 2.508882 0.000000 20 H 4.192873 4.932869 4.296604 2.458406 0.000000 21 H 2.567670 3.873121 4.568041 4.233657 2.885252 22 H 4.199966 4.499772 3.845116 2.592353 1.764016 23 H 2.484795 4.301280 4.906446 4.137637 2.309645 21 22 23 21 H 0.000000 22 H 2.285680 0.000000 23 H 1.768057 2.909485 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.359423 -0.044862 0.360687 2 8 0 -1.667604 -1.163310 -0.257391 3 6 0 -0.629659 -0.622929 -1.049268 4 6 0 -0.656099 0.753669 -0.964945 5 1 0 -3.405392 -0.056009 0.027787 6 1 0 -2.198656 -0.086613 1.447439 7 1 0 -0.302750 -1.317957 -1.797558 8 1 0 -0.329870 1.547086 -1.607478 9 8 0 -1.730185 1.161988 -0.147612 10 6 0 1.058350 1.359558 0.273425 11 6 0 1.986384 0.854286 -0.600760 12 6 0 2.046932 -0.562686 -0.776634 13 6 0 1.190027 -1.343573 -0.044570 14 6 0 0.750118 -0.932080 1.334562 15 6 0 0.640845 0.595371 1.502520 16 1 0 0.835590 2.427108 0.307561 17 1 0 2.538074 1.492971 -1.282760 18 1 0 2.633446 -0.966683 -1.595282 19 1 0 1.066630 -2.405034 -0.264597 20 1 0 -0.208650 -1.424371 1.594360 21 1 0 1.290805 0.925226 2.339816 22 1 0 1.491016 -1.334131 2.057764 23 1 0 -0.392787 0.868461 1.802860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8960011 1.0957678 1.0199582 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3329857770 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002178 -0.001023 0.000438 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.750319522695E-02 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9998 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 0.001011915 0.000286964 -0.000030214 2 8 -0.000051581 0.000422007 -0.000326460 3 6 0.001373234 -0.006433909 -0.017777365 4 6 0.000926026 0.004353503 -0.017435323 5 1 -0.000191892 0.000050294 -0.000020708 6 1 -0.000041005 0.000529247 -0.000550289 7 1 0.000400092 -0.000077769 0.000126644 8 1 -0.000072735 -0.000020639 0.000043514 9 8 0.000528564 -0.000702561 0.000186982 10 6 -0.001493776 -0.005016005 0.018046171 11 6 0.000382950 0.000275622 -0.000208593 12 6 0.000204039 -0.000320695 0.000044816 13 6 -0.002526237 0.007513947 0.017656236 14 6 0.000500930 0.000135024 0.000223244 15 6 0.000978876 0.000700860 -0.000517258 16 1 -0.000017147 0.000278248 -0.000041705 17 1 -0.000110291 -0.000123348 0.000031751 18 1 -0.000071118 0.000043995 0.000019912 19 1 0.000096244 -0.000315155 -0.000000404 20 1 -0.000113063 -0.000422833 -0.000744611 21 1 -0.000095859 -0.000005010 0.000268187 22 1 -0.000287533 -0.000053578 0.000309382 23 1 -0.001330631 -0.001098209 0.000696089 ------------------------------------------------------------------- Cartesian Forces: Max 0.018046171 RMS 0.004537948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017493728 RMS 0.002065981 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -6.24D-05 DEPred=-4.86D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 7.22D-02 DXNew= 2.9878D+00 2.1667D-01 Trust test= 1.28D+00 RLast= 7.22D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00521 0.01137 0.01490 0.01609 0.01666 Eigenvalues --- 0.01886 0.02064 0.02086 0.02228 0.02423 Eigenvalues --- 0.02773 0.03160 0.03416 0.03520 0.03717 Eigenvalues --- 0.04577 0.05256 0.05515 0.05768 0.06279 Eigenvalues --- 0.06734 0.07162 0.07652 0.08540 0.09783 Eigenvalues --- 0.10707 0.11299 0.13437 0.14361 0.14697 Eigenvalues --- 0.14913 0.15128 0.15676 0.15904 0.17946 Eigenvalues --- 0.18768 0.20228 0.21705 0.24981 0.28378 Eigenvalues --- 0.28569 0.29848 0.30317 0.31438 0.32350 Eigenvalues --- 0.32524 0.33801 0.34588 0.34955 0.35011 Eigenvalues --- 0.35075 0.35146 0.36317 0.37427 0.38821 Eigenvalues --- 0.42890 0.45259 0.45577 0.50477 0.53014 Eigenvalues --- 0.576851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.47287880D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85929 -0.70441 -0.27564 0.12076 Iteration 1 RMS(Cart)= 0.00626286 RMS(Int)= 0.00010741 Iteration 2 RMS(Cart)= 0.00005644 RMS(Int)= 0.00009494 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009494 Iteration 1 RMS(Cart)= 0.00002204 RMS(Int)= 0.00000533 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000571 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74600 0.00017 -0.00062 0.00058 -0.00004 2.74596 R2 2.07440 -0.00005 -0.00113 -0.00004 -0.00117 2.07323 R3 2.07751 -0.00130 0.00069 0.00005 0.00097 2.07848 R4 2.74550 0.00007 0.00052 0.00196 0.00269 2.74819 R5 2.67008 -0.00027 0.00200 -0.00003 0.00201 2.67209 R6 4.48215 0.00136 0.01819 0.00446 0.02253 4.50468 R7 2.60675 0.00024 -0.00199 0.00214 0.00020 2.60694 R8 2.02639 -0.00035 0.00057 -0.00098 -0.00041 2.02598 R9 4.15740 0.01749 0.00000 0.00000 0.00000 4.15740 R10 2.02544 0.00006 0.00001 0.00030 0.00031 2.02575 R11 2.66473 0.00012 0.00126 0.00066 0.00196 2.66668 R12 4.15740 0.01689 0.00000 0.00000 0.00000 4.15740 R13 3.91846 0.00063 0.02974 0.01994 0.04968 3.96814 R14 4.50339 0.00194 0.01816 0.00451 0.02234 4.52573 R15 2.59158 -0.00015 0.00072 -0.00074 -0.00003 2.59154 R16 2.84651 0.00008 0.00154 -0.00037 0.00119 2.84770 R17 2.06184 -0.00027 -0.00021 -0.00075 -0.00096 2.06088 R18 2.70066 -0.00008 -0.00049 -0.00114 -0.00164 2.69902 R19 2.05051 0.00016 0.00027 0.00019 0.00046 2.05097 R20 2.59106 -0.00009 0.00099 -0.00075 0.00024 2.59129 R21 2.05050 0.00008 -0.00024 0.00010 -0.00015 2.05036 R22 2.84393 0.00004 0.00076 0.00019 0.00096 2.84489 R23 2.06174 -0.00030 -0.00077 -0.00049 -0.00126 2.06048 R24 2.91119 0.00019 -0.00193 -0.00009 -0.00205 2.90914 R25 2.09503 0.00106 -0.00127 0.00084 -0.00052 2.09451 R26 2.09887 0.00022 0.00143 0.00055 0.00198 2.10085 R27 2.09778 0.00023 0.00062 0.00095 0.00157 2.09935 R28 2.09851 0.00044 -0.00205 -0.00015 -0.00227 2.09625 A1 1.89319 -0.00010 0.00232 -0.00123 0.00109 1.89428 A2 1.89823 0.00032 -0.00341 0.00021 -0.00330 1.89492 A3 1.85912 0.00025 0.00038 -0.00060 -0.00024 1.85889 A4 2.02499 -0.00007 0.00324 0.00155 0.00485 2.02984 A5 1.89127 0.00008 -0.00028 -0.00040 -0.00071 1.89057 A6 1.89026 -0.00044 -0.00243 0.00029 -0.00206 1.88819 A7 1.86895 -0.00013 -0.00022 0.00076 0.00054 1.86949 A8 1.61630 -0.00078 -0.00153 -0.00686 -0.00845 1.60785 A9 1.59859 0.00077 -0.00382 -0.00028 -0.00407 1.59451 A10 1.91062 0.00011 -0.00023 -0.00015 -0.00034 1.91028 A11 1.94674 -0.00035 -0.00279 -0.00082 -0.00361 1.94314 A12 2.33967 0.00041 0.00363 0.00118 0.00480 2.34447 A13 2.34096 0.00004 -0.00154 -0.00010 -0.00166 2.33931 A14 1.91665 0.00005 0.00083 -0.00036 0.00045 1.91710 A15 1.94439 0.00001 -0.00073 -0.00010 -0.00083 1.94356 A16 1.85386 0.00117 0.00470 -0.00028 0.00414 1.85801 A17 1.86727 -0.00023 -0.00083 0.00019 -0.00065 1.86662 A18 1.42467 -0.00002 0.00791 0.00532 0.01324 1.43791 A19 1.58206 0.00087 -0.00322 -0.00041 -0.00371 1.57835 A20 2.11855 -0.00011 -0.00099 -0.00004 -0.00104 2.11752 A21 2.11600 0.00003 -0.00072 0.00038 -0.00034 2.11566 A22 1.99793 0.00008 0.00170 -0.00020 0.00151 1.99945 A23 2.06283 0.00024 0.00042 0.00045 0.00087 2.06369 A24 2.12685 -0.00016 -0.00122 0.00003 -0.00118 2.12567 A25 2.07683 -0.00007 0.00082 -0.00022 0.00061 2.07743 A26 2.06291 0.00004 -0.00073 0.00051 -0.00024 2.06268 A27 2.07705 -0.00002 0.00084 -0.00038 0.00047 2.07751 A28 2.12773 -0.00003 -0.00038 0.00007 -0.00030 2.12742 A29 2.11325 -0.00023 -0.00063 0.00034 -0.00027 2.11298 A30 2.11425 0.00023 0.00011 0.00076 0.00085 2.11511 A31 2.00178 0.00002 0.00008 -0.00033 -0.00026 2.00152 A32 1.97333 0.00024 0.00071 0.00006 0.00075 1.97408 A33 1.92424 0.00066 0.00000 0.00010 0.00011 1.92434 A34 1.87836 -0.00080 -0.00148 -0.00114 -0.00259 1.87576 A35 1.93198 -0.00066 0.00316 0.00004 0.00323 1.93521 A36 1.91266 0.00020 0.00079 -0.00154 -0.00073 1.91193 A37 1.83751 0.00036 -0.00365 0.00259 -0.00110 1.83641 A38 1.97620 -0.00016 -0.00044 0.00019 -0.00025 1.97596 A39 1.87802 -0.00074 -0.00072 -0.00102 -0.00168 1.87635 A40 1.93255 0.00144 -0.00095 -0.00158 -0.00277 1.92978 A41 1.91274 0.00052 0.00001 -0.00102 -0.00106 1.91168 A42 1.91701 -0.00056 0.00663 0.00230 0.00910 1.92612 A43 1.84202 -0.00053 -0.00505 0.00111 -0.00391 1.83811 A44 1.87563 0.00312 -0.00290 0.00047 -0.00246 1.87317 A45 0.96148 -0.00077 -0.00613 -0.00197 -0.00798 0.95350 A46 2.27970 0.00137 -0.01605 -0.01057 -0.02627 2.25343 A47 1.90847 0.00232 -0.00371 -0.00114 -0.00487 1.90360 D1 2.07854 -0.00043 0.00296 0.00117 0.00416 2.08270 D2 -2.59074 0.00012 -0.00153 -0.00120 -0.00269 -2.59344 D3 -1.98786 -0.00038 0.00630 0.00242 0.00874 -1.97912 D4 -0.37396 0.00018 0.00181 0.00005 0.00189 -0.37207 D5 0.04600 -0.00061 0.00194 0.00255 0.00456 0.05056 D6 1.65991 -0.00005 -0.00255 0.00018 -0.00229 1.65761 D7 1.48596 -0.00007 0.00448 0.00604 0.01060 1.49656 D8 -2.65812 0.00000 0.00718 0.00569 0.01287 -2.64525 D9 -0.52784 -0.00029 0.00716 0.00648 0.01370 -0.51415 D10 -0.06210 0.00063 -0.00109 -0.00252 -0.00368 -0.06579 D11 -1.59984 -0.00033 -0.00028 -0.00371 -0.00397 -1.60380 D12 -2.09592 0.00057 -0.00385 -0.00058 -0.00448 -2.10040 D13 2.64953 -0.00038 -0.00304 -0.00177 -0.00477 2.64476 D14 1.97708 0.00090 -0.00609 -0.00244 -0.00868 1.96840 D15 0.43934 -0.00005 -0.00528 -0.00363 -0.00896 0.43038 D16 -0.01246 0.00038 -0.00207 -0.00167 -0.00378 -0.01624 D17 -2.78433 -0.00008 -0.00433 -0.00241 -0.00678 -2.79110 D18 -1.63944 0.00096 0.00073 0.00557 0.00631 -1.63313 D19 1.87188 0.00050 -0.00153 0.00483 0.00331 1.87519 D20 -1.73522 -0.00008 -0.00124 -0.00620 -0.00753 -1.74275 D21 0.13549 -0.00020 -0.00175 -0.00575 -0.00753 0.12796 D22 -2.69578 -0.00026 0.00539 0.00166 0.00707 -2.68871 D23 -0.02768 0.00002 0.00139 0.00005 0.00143 -0.02625 D24 -0.04086 0.00008 0.00606 0.00190 0.00797 -0.03289 D25 2.62723 0.00036 0.00205 0.00029 0.00233 2.62956 D26 0.05626 -0.00042 -0.00015 0.00157 0.00147 0.05773 D27 1.47769 -0.00017 0.00717 0.00700 0.01420 1.49189 D28 2.83861 -0.00020 -0.00354 0.00036 -0.00315 2.83546 D29 -2.02315 0.00005 0.00378 0.00579 0.00958 -2.01357 D30 0.36346 0.00030 -0.00412 -0.00385 -0.00809 0.35536 D31 -1.14097 -0.00149 -0.00544 -0.00833 -0.01364 -1.15461 D32 -0.26415 0.00005 0.00359 0.00311 0.00671 -0.25744 D33 1.94557 0.00037 -0.01264 -0.00895 -0.02185 1.92372 D34 -2.13300 0.00042 0.00414 0.00304 0.00727 -2.12572 D35 0.07673 0.00074 -0.01210 -0.00902 -0.02129 0.05544 D36 0.56156 -0.00004 0.00165 -0.00136 0.00029 0.56185 D37 -2.77732 0.00005 0.00190 0.00015 0.00205 -2.77527 D38 -2.93534 -0.00004 0.00199 -0.00093 0.00105 -2.93429 D39 0.00897 0.00005 0.00224 0.00058 0.00281 0.01178 D40 -0.50071 0.00002 -0.00275 -0.00060 -0.00335 -0.50407 D41 1.61575 0.00007 -0.00352 -0.00247 -0.00601 1.60974 D42 -2.66256 -0.00022 -0.01048 -0.00255 -0.01304 -2.67560 D43 2.97380 0.00003 -0.00265 -0.00111 -0.00376 2.97004 D44 -1.19292 0.00007 -0.00342 -0.00298 -0.00641 -1.19933 D45 0.81196 -0.00022 -0.01037 -0.00306 -0.01344 0.79851 D46 -0.01969 0.00010 0.00071 0.00098 0.00170 -0.01799 D47 2.93732 0.00007 -0.00097 0.00219 0.00122 2.93854 D48 -2.96977 0.00003 0.00070 -0.00051 0.00019 -2.96958 D49 -0.01276 0.00000 -0.00097 0.00069 -0.00029 -0.01305 D50 -0.55834 0.00002 -0.00175 0.00143 -0.00032 -0.55867 D51 2.94843 -0.00006 -0.00031 -0.00099 -0.00131 2.94711 D52 2.77348 0.00005 -0.00015 0.00023 0.00008 2.77357 D53 -0.00293 -0.00003 0.00129 -0.00219 -0.00091 -0.00384 D54 0.56771 -0.00009 0.00063 -0.00349 -0.00287 0.56484 D55 2.74073 -0.00028 0.00533 -0.00330 0.00202 2.74275 D56 -1.54707 0.00005 0.00019 -0.00081 -0.00064 -1.54771 D57 -2.91700 0.00002 -0.00070 -0.00101 -0.00171 -2.91872 D58 -0.74399 -0.00016 0.00400 -0.00083 0.00318 -0.74081 D59 1.25140 0.00017 -0.00115 0.00167 0.00051 1.25191 D60 -0.04700 0.00006 0.00165 0.00281 0.00447 -0.04253 D61 -2.14379 0.00074 0.00285 0.00469 0.00751 -2.13628 D62 2.12332 0.00140 0.00518 0.00263 0.00767 2.13099 D63 -2.21579 -0.00048 -0.00135 0.00259 0.00126 -2.21453 D64 1.97060 0.00020 -0.00015 0.00448 0.00430 1.97490 D65 -0.04547 0.00086 0.00218 0.00241 0.00446 -0.04101 D66 2.04826 -0.00065 0.00081 0.00032 0.00117 2.04943 D67 -0.04853 0.00003 0.00201 0.00221 0.00421 -0.04432 D68 -2.06461 0.00069 0.00434 0.00015 0.00437 -2.06024 D69 -0.82169 -0.00106 -0.00082 0.00479 0.00391 -0.81778 D70 1.37488 -0.00074 0.00244 0.00498 0.00732 1.38221 D71 -2.84287 -0.00064 0.00285 0.00468 0.00748 -2.83539 D72 1.71896 0.00159 0.00161 0.00429 0.00547 1.72443 D73 0.66940 0.00090 0.01043 0.00687 0.01743 0.68682 D74 -0.47646 0.00117 -0.00202 0.00352 0.00115 -0.47532 D75 -1.52603 0.00048 0.00681 0.00609 0.01311 -1.51292 D76 -2.53690 0.00114 -0.00260 0.00293 -0.00002 -2.53693 D77 2.69672 0.00045 0.00623 0.00551 0.01193 2.70865 Item Value Threshold Converged? Maximum Force 0.000812 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.029842 0.001800 NO RMS Displacement 0.006263 0.001200 NO Predicted change in Energy=-4.111972D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.289048 -0.373871 -0.268698 2 8 0 -5.074957 0.841348 -0.137993 3 6 0 -6.385930 0.452366 0.221817 4 6 0 -6.452343 -0.923474 0.297780 5 1 0 -3.916401 -0.439117 -1.298511 6 1 0 -3.529084 -0.386754 0.526308 7 1 0 -7.095798 1.225784 0.004294 8 1 0 -7.243167 -1.638548 0.186392 9 8 0 -5.202088 -1.482838 -0.041805 10 6 0 -6.591392 -1.450585 2.429170 11 6 0 -7.783210 -0.796455 2.609124 12 6 0 -7.794703 0.627989 2.505456 13 6 0 -6.608895 1.268512 2.252627 14 6 0 -5.304176 0.717626 2.763135 15 6 0 -5.283146 -0.820162 2.831563 16 1 0 -6.553909 -2.533584 2.306497 17 1 0 -8.727932 -1.329378 2.646941 18 1 0 -8.747480 1.144561 2.454480 19 1 0 -6.583715 2.325578 1.986422 20 1 0 -4.461636 1.097371 2.151258 21 1 0 -5.062665 -1.142675 3.871532 22 1 0 -5.139348 1.137429 3.779267 23 1 0 -4.451514 -1.222440 2.217498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453098 0.000000 3 C 2.306553 1.414009 0.000000 4 C 2.302782 2.280721 1.379535 0.000000 5 H 1.097104 2.080539 3.033927 3.035416 0.000000 6 H 1.099885 2.083088 2.993060 2.980895 1.866205 7 H 3.242109 2.061998 1.072103 2.262627 3.818084 8 H 3.245510 3.310022 2.260095 1.071979 3.835485 9 O 1.454280 2.329647 2.283854 1.411149 2.078859 10 C 3.706561 3.760699 2.921616 2.200001 4.698324 11 C 4.546384 4.190905 3.034992 2.670141 5.509039 12 C 4.581406 3.798732 2.688957 3.013769 5.536254 13 C 3.799500 2.872368 2.199999 2.941214 4.772432 14 C 3.378441 2.912798 2.774680 3.176393 4.445328 15 C 3.286187 3.409137 3.105838 2.792445 4.367000 16 H 4.052850 4.421878 3.645546 2.576376 4.933491 17 H 5.396076 5.080564 3.813241 3.295698 6.285697 18 H 5.440492 4.505583 3.322775 3.767729 6.319201 19 H 4.199773 2.998738 2.581061 3.664030 5.054591 20 H 2.837345 2.383774 2.800299 3.388526 3.815623 21 H 4.281478 4.473566 4.197094 3.840698 5.342121 22 H 4.403756 3.928962 3.831283 4.253473 5.455724 23 H 2.632041 3.193156 3.244947 2.788910 3.641739 6 7 8 9 10 6 H 0.000000 7 H 3.948953 0.000000 8 H 3.934075 2.873895 0.000000 9 O 2.079206 3.305283 2.059690 0.000000 10 C 3.759035 3.646560 2.343116 2.834946 0.000000 11 C 4.754320 3.368549 2.621144 3.763075 1.371386 12 C 4.810638 2.664889 3.289292 4.203068 2.402967 13 C 3.899400 2.300848 3.622517 3.848825 2.724879 14 C 3.061699 3.328564 3.993851 3.566532 2.543541 15 C 2.928954 3.932563 3.392399 2.949907 1.506938 16 H 4.114307 4.441467 2.402294 2.906202 1.090569 17 H 5.693298 4.021976 2.890401 4.436719 2.151028 18 H 5.770132 2.956021 3.892669 5.069957 3.374039 19 H 4.338139 2.323921 4.403326 4.530632 3.802038 20 H 2.390134 3.400698 4.368394 3.466305 3.332443 21 H 3.756835 4.969784 4.310538 3.930567 2.124199 22 H 3.936728 4.252755 5.004084 4.633609 3.260217 23 H 2.099850 4.228985 3.477336 2.394916 2.162391 11 12 13 14 15 11 C 0.000000 12 C 1.428258 0.000000 13 C 2.402123 1.371252 0.000000 14 C 2.908912 2.505427 1.505452 0.000000 15 C 2.510052 2.917432 2.540736 1.539453 0.000000 16 H 2.149507 3.402161 3.802876 3.512936 2.196896 17 H 1.085328 2.173067 3.375623 3.990718 3.487110 18 H 2.172849 1.085001 2.151663 3.483373 4.000492 19 H 3.402005 2.148883 1.090361 2.196819 3.507338 20 H 3.850853 3.384540 2.156452 1.108365 2.194225 21 H 3.019090 3.530645 3.290214 2.178897 1.110929 22 H 3.478383 2.988818 2.123059 1.111723 2.179675 23 H 3.381573 3.831961 3.295508 2.188289 1.109286 16 17 18 19 20 16 H 0.000000 17 H 2.508464 0.000000 18 H 4.285137 2.481491 0.000000 19 H 4.869784 4.288666 2.509135 0.000000 20 H 4.193512 4.933162 4.296816 2.457413 0.000000 21 H 2.570559 3.868935 4.562603 4.230368 2.887627 22 H 4.200759 4.499470 3.843660 2.590788 1.763892 23 H 2.479332 4.299257 4.910619 4.145855 2.320779 21 22 23 21 H 0.000000 22 H 2.283259 0.000000 23 H 1.765134 2.912254 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.362610 -0.041753 0.363322 2 8 0 -1.673834 -1.164159 -0.250916 3 6 0 -0.631986 -0.629718 -1.043599 4 6 0 -0.656611 0.747464 -0.966908 5 1 0 -3.408843 -0.051672 0.033268 6 1 0 -2.193882 -0.079152 1.449544 7 1 0 -0.304890 -1.333088 -1.783656 8 1 0 -0.331694 1.535820 -1.616572 9 8 0 -1.731835 1.162697 -0.152774 10 6 0 1.066538 1.361069 0.255487 11 6 0 1.988700 0.839972 -0.615590 12 6 0 2.042896 -0.578477 -0.773657 13 6 0 1.184207 -1.346288 -0.029713 14 6 0 0.749664 -0.915058 1.345642 15 6 0 0.651523 0.613833 1.496560 16 1 0 0.848483 2.429430 0.275427 17 1 0 2.541263 1.468388 -1.306751 18 1 0 2.625314 -0.995620 -1.588524 19 1 0 1.054244 -2.409065 -0.235872 20 1 0 -0.209399 -1.400963 1.615024 21 1 0 1.312101 0.948457 2.324707 22 1 0 1.492395 -1.313443 2.070602 23 1 0 -0.373665 0.906346 1.803058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8951105 1.0936392 1.0183520 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1940602592 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005377 -0.000980 0.001225 Ang= 0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.756587580582E-02 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9998 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 0.000245693 -0.000163452 0.001061954 2 8 -0.000575928 0.000072582 -0.000170820 3 6 0.002484575 -0.006457292 -0.017823006 4 6 0.001248268 0.004312401 -0.017784277 5 1 -0.000045573 0.000091444 -0.000076754 6 1 0.000075219 0.000395673 -0.001003115 7 1 0.000144404 -0.000247199 0.000001195 8 1 0.000017867 -0.000031738 0.000113443 9 8 0.000225263 0.000373079 0.000397277 10 6 -0.001243248 -0.004563639 0.017887164 11 6 0.000076924 -0.000396778 -0.000016280 12 6 0.000274354 0.000221854 0.000023488 13 6 -0.002221353 0.007089798 0.017588617 14 6 0.000420420 0.000762335 0.000447427 15 6 0.000313702 -0.000326329 0.000059464 16 1 0.000097835 0.000074192 0.000025237 17 1 -0.000094799 -0.000037105 -0.000024861 18 1 -0.000138669 0.000081516 0.000033677 19 1 0.000071547 -0.000010402 -0.000025399 20 1 -0.000089245 -0.000609893 -0.000874212 21 1 -0.000183589 0.000093548 0.000117440 22 1 -0.000241595 -0.000224734 -0.000021562 23 1 -0.000862072 -0.000499861 0.000063902 ------------------------------------------------------------------- Cartesian Forces: Max 0.017887164 RMS 0.004529898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017489384 RMS 0.002067647 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -6.27D-05 DEPred=-4.11D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 9.51D-02 DXNew= 2.9878D+00 2.8545D-01 Trust test= 1.52D+00 RLast= 9.51D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00414 0.00837 0.01494 0.01602 0.01667 Eigenvalues --- 0.01876 0.02066 0.02087 0.02229 0.02420 Eigenvalues --- 0.02841 0.03172 0.03279 0.03534 0.03708 Eigenvalues --- 0.04513 0.05116 0.05542 0.05712 0.06203 Eigenvalues --- 0.06702 0.07243 0.07629 0.08681 0.09873 Eigenvalues --- 0.10447 0.11379 0.13717 0.14341 0.14721 Eigenvalues --- 0.14919 0.15393 0.15680 0.15918 0.18024 Eigenvalues --- 0.18687 0.20300 0.21658 0.25245 0.27702 Eigenvalues --- 0.28819 0.30039 0.30432 0.31550 0.32340 Eigenvalues --- 0.32641 0.33944 0.34564 0.34946 0.34996 Eigenvalues --- 0.35081 0.35122 0.36218 0.37421 0.39203 Eigenvalues --- 0.42489 0.45004 0.48232 0.50660 0.52845 Eigenvalues --- 0.578351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.09314061D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.72138 -0.59910 -0.21141 0.05960 0.02953 Iteration 1 RMS(Cart)= 0.00772459 RMS(Int)= 0.00012018 Iteration 2 RMS(Cart)= 0.00007828 RMS(Int)= 0.00009255 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009255 Iteration 1 RMS(Cart)= 0.00002274 RMS(Int)= 0.00000513 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74596 -0.00014 -0.00001 -0.00038 -0.00039 2.74557 R2 2.07323 0.00005 -0.00086 0.00001 -0.00085 2.07237 R3 2.07848 -0.00150 0.00004 -0.00087 -0.00061 2.07787 R4 2.74819 -0.00053 0.00187 -0.00060 0.00146 2.74965 R5 2.67209 -0.00101 0.00120 -0.00080 0.00044 2.67253 R6 4.50468 0.00120 0.01083 0.00121 0.01192 4.51660 R7 2.60694 -0.00008 -0.00072 -0.00020 -0.00088 2.60607 R8 2.02598 -0.00027 -0.00072 -0.00035 -0.00107 2.02491 R9 4.15740 0.01749 0.00000 0.00000 0.00000 4.15740 R10 2.02575 0.00000 0.00015 -0.00001 0.00014 2.02589 R11 2.66668 -0.00060 0.00166 -0.00072 0.00098 2.66766 R12 4.15740 0.01695 0.00000 0.00000 0.00000 4.15740 R13 3.96814 0.00044 0.03139 0.01934 0.05071 4.01885 R14 4.52573 0.00159 0.01062 0.00063 0.01093 4.53667 R15 2.59154 0.00004 -0.00031 0.00045 0.00013 2.59168 R16 2.84770 -0.00017 0.00123 -0.00005 0.00120 2.84889 R17 2.06088 -0.00007 -0.00105 0.00020 -0.00086 2.06002 R18 2.69902 0.00049 -0.00165 0.00164 -0.00002 2.69899 R19 2.05097 0.00010 0.00049 0.00021 0.00071 2.05168 R20 2.59129 -0.00002 0.00005 0.00030 0.00034 2.59164 R21 2.05036 0.00016 0.00001 0.00034 0.00035 2.05071 R22 2.84489 -0.00012 0.00112 0.00015 0.00129 2.84618 R23 2.06048 0.00000 -0.00127 0.00031 -0.00096 2.05952 R24 2.90914 0.00040 -0.00129 0.00059 -0.00072 2.90843 R25 2.09451 0.00100 -0.00037 0.00009 -0.00034 2.09416 R26 2.10085 -0.00014 0.00160 -0.00051 0.00109 2.10194 R27 2.09935 0.00005 0.00127 0.00000 0.00127 2.10062 R28 2.09625 0.00069 -0.00255 0.00027 -0.00236 2.09389 A1 1.89428 -0.00016 0.00022 -0.00058 -0.00033 1.89395 A2 1.89492 0.00042 -0.00197 0.00038 -0.00173 1.89320 A3 1.85889 0.00019 -0.00040 -0.00003 -0.00044 1.85845 A4 2.02984 -0.00027 0.00424 0.00020 0.00450 2.03434 A5 1.89057 0.00007 -0.00069 -0.00029 -0.00102 1.88955 A6 1.88819 -0.00021 -0.00175 0.00031 -0.00136 1.88684 A7 1.86949 -0.00020 0.00053 -0.00022 0.00029 1.86978 A8 1.60785 -0.00080 -0.00675 -0.00795 -0.01479 1.59306 A9 1.59451 0.00080 -0.00305 -0.00124 -0.00428 1.59023 A10 1.91028 0.00022 -0.00024 0.00026 0.00005 1.91033 A11 1.94314 -0.00015 -0.00261 -0.00032 -0.00295 1.94019 A12 2.34447 0.00007 0.00393 -0.00050 0.00342 2.34789 A13 2.33931 0.00013 -0.00171 0.00048 -0.00125 2.33806 A14 1.91710 -0.00006 0.00048 -0.00027 0.00019 1.91729 A15 1.94356 0.00002 -0.00046 -0.00020 -0.00066 1.94290 A16 1.85801 0.00097 0.00232 -0.00116 0.00084 1.85885 A17 1.86662 -0.00011 -0.00064 0.00013 -0.00053 1.86608 A18 1.43791 -0.00005 0.00916 0.00607 0.01523 1.45314 A19 1.57835 0.00095 -0.00365 -0.00004 -0.00376 1.57459 A20 2.11752 -0.00006 -0.00064 -0.00040 -0.00104 2.11648 A21 2.11566 0.00012 -0.00009 0.00055 0.00046 2.11612 A22 1.99945 -0.00007 0.00125 -0.00048 0.00078 2.00022 A23 2.06369 0.00005 0.00092 -0.00039 0.00052 2.06422 A24 2.12567 0.00000 -0.00102 0.00030 -0.00071 2.12496 A25 2.07743 -0.00004 0.00039 0.00010 0.00050 2.07793 A26 2.06268 0.00004 0.00003 0.00014 0.00017 2.06284 A27 2.07751 -0.00002 0.00017 0.00001 0.00019 2.07770 A28 2.12742 -0.00003 -0.00022 -0.00027 -0.00048 2.12694 A29 2.11298 -0.00020 -0.00024 -0.00009 -0.00031 2.11267 A30 2.11511 0.00019 0.00102 0.00029 0.00130 2.11641 A31 2.00152 0.00002 -0.00031 -0.00041 -0.00074 2.00078 A32 1.97408 0.00022 0.00049 0.00015 0.00060 1.97468 A33 1.92434 0.00065 -0.00004 0.00012 0.00010 1.92444 A34 1.87576 -0.00073 -0.00241 -0.00005 -0.00242 1.87335 A35 1.93521 -0.00067 0.00129 -0.00048 0.00085 1.93606 A36 1.91193 0.00018 -0.00095 -0.00047 -0.00141 1.91052 A37 1.83641 0.00034 0.00152 0.00079 0.00227 1.83869 A38 1.97596 -0.00007 -0.00015 0.00023 0.00010 1.97606 A39 1.87635 -0.00074 -0.00131 -0.00006 -0.00130 1.87504 A40 1.92978 0.00147 -0.00264 -0.00095 -0.00378 1.92599 A41 1.91168 0.00054 -0.00091 -0.00002 -0.00100 1.91068 A42 1.92612 -0.00082 0.00614 -0.00001 0.00626 1.93237 A43 1.83811 -0.00040 -0.00144 0.00086 -0.00054 1.83757 A44 1.87317 0.00306 0.00017 0.00214 0.00226 1.87542 A45 0.95350 -0.00078 -0.00464 -0.00208 -0.00661 0.94689 A46 2.25343 0.00152 -0.01712 -0.00896 -0.02591 2.22753 A47 1.90360 0.00228 -0.00100 -0.00057 -0.00161 1.90199 D1 2.08270 -0.00042 0.00306 0.00242 0.00550 2.08820 D2 -2.59344 0.00017 -0.00220 -0.00135 -0.00355 -2.59698 D3 -1.97912 -0.00057 0.00718 0.00253 0.00974 -1.96938 D4 -0.37207 0.00001 0.00193 -0.00124 0.00070 -0.37137 D5 0.05056 -0.00052 0.00395 0.00306 0.00708 0.05764 D6 1.65761 0.00007 -0.00131 -0.00071 -0.00196 1.65565 D7 1.49656 0.00003 0.00738 0.00676 0.01412 1.51068 D8 -2.64525 -0.00004 0.00913 0.00644 0.01552 -2.62973 D9 -0.51415 -0.00030 0.00981 0.00643 0.01624 -0.49790 D10 -0.06579 0.00053 -0.00380 -0.00203 -0.00590 -0.07168 D11 -1.60380 -0.00047 -0.00288 -0.00385 -0.00671 -1.61051 D12 -2.10040 0.00058 -0.00351 -0.00120 -0.00478 -2.10518 D13 2.64476 -0.00042 -0.00259 -0.00302 -0.00559 2.63918 D14 1.96840 0.00101 -0.00717 -0.00145 -0.00880 1.95960 D15 0.43038 0.00000 -0.00625 -0.00327 -0.00961 0.42077 D16 -0.01624 0.00031 -0.00262 -0.00302 -0.00570 -0.02194 D17 -2.79110 0.00003 -0.00587 -0.00176 -0.00766 -2.79877 D18 -1.63313 0.00091 0.00537 0.00569 0.01109 -1.62204 D19 1.87519 0.00063 0.00213 0.00695 0.00913 1.88432 D20 -1.74275 -0.00017 -0.00632 -0.00720 -0.01363 -1.75638 D21 0.12796 -0.00037 -0.00622 -0.00777 -0.01397 0.11399 D22 -2.68871 -0.00023 0.00480 0.00188 0.00668 -2.68202 D23 -0.02625 0.00003 0.00018 0.00178 0.00196 -0.02429 D24 -0.03289 0.00009 0.00667 0.00034 0.00701 -0.02588 D25 2.62956 0.00035 0.00205 0.00024 0.00229 2.63186 D26 0.05773 -0.00036 0.00231 0.00020 0.00255 0.06028 D27 1.49189 -0.00012 0.01080 0.00653 0.01734 1.50923 D28 2.83546 -0.00012 -0.00163 0.00033 -0.00127 2.83419 D29 -2.01357 0.00012 0.00686 0.00667 0.01352 -2.00005 D30 0.35536 0.00023 -0.00555 -0.00385 -0.00952 0.34584 D31 -1.15461 -0.00134 -0.01341 -0.00803 -0.02130 -1.17591 D32 -0.25744 0.00005 0.00464 0.00291 0.00752 -0.24992 D33 1.92372 0.00056 -0.01510 -0.00759 -0.02291 1.90081 D34 -2.12572 0.00029 0.00503 0.00297 0.00807 -2.11765 D35 0.05544 0.00080 -0.01471 -0.00752 -0.02236 0.03308 D36 0.56185 0.00000 -0.00070 -0.00018 -0.00088 0.56096 D37 -2.77527 0.00004 0.00105 -0.00005 0.00100 -2.77427 D38 -2.93429 -0.00007 0.00132 -0.00139 -0.00008 -2.93436 D39 0.01178 -0.00002 0.00308 -0.00126 0.00181 0.01358 D40 -0.50407 -0.00008 -0.00148 -0.00343 -0.00491 -0.50898 D41 1.60974 0.00003 -0.00363 -0.00335 -0.00700 1.60274 D42 -2.67560 -0.00009 -0.00746 -0.00285 -0.01031 -2.68590 D43 2.97004 -0.00006 -0.00314 -0.00249 -0.00564 2.96440 D44 -1.19933 0.00006 -0.00530 -0.00241 -0.00773 -1.20706 D45 0.79851 -0.00006 -0.00912 -0.00192 -0.01103 0.78748 D46 -0.01799 0.00010 0.00157 0.00244 0.00400 -0.01399 D47 2.93854 0.00007 0.00148 0.00172 0.00319 2.94173 D48 -2.96958 0.00005 0.00003 0.00229 0.00231 -2.96727 D49 -0.01305 0.00002 -0.00006 0.00157 0.00150 -0.01155 D50 -0.55867 -0.00001 -0.00003 -0.00116 -0.00120 -0.55987 D51 2.94711 -0.00005 -0.00151 -0.00036 -0.00189 2.94522 D52 2.77357 0.00003 0.00002 -0.00045 -0.00044 2.77313 D53 -0.00384 -0.00002 -0.00147 0.00034 -0.00113 -0.00497 D54 0.56484 -0.00006 -0.00233 -0.00235 -0.00468 0.56016 D55 2.74275 -0.00027 -0.00027 -0.00277 -0.00305 2.73971 D56 -1.54771 0.00007 0.00020 -0.00181 -0.00163 -1.54934 D57 -2.91872 0.00001 -0.00068 -0.00296 -0.00364 -2.92236 D58 -0.74081 -0.00019 0.00138 -0.00339 -0.00200 -0.74281 D59 1.25191 0.00015 0.00186 -0.00243 -0.00058 1.25133 D60 -0.04253 0.00009 0.00291 0.00420 0.00712 -0.03541 D61 -2.13628 0.00070 0.00532 0.00414 0.00941 -2.12687 D62 2.13099 0.00134 0.00410 0.00312 0.00707 2.13806 D63 -2.21453 -0.00042 0.00154 0.00431 0.00588 -2.20865 D64 1.97490 0.00019 0.00395 0.00425 0.00817 1.98307 D65 -0.04101 0.00083 0.00274 0.00323 0.00583 -0.03519 D66 2.04943 -0.00056 -0.00048 0.00391 0.00347 2.05289 D67 -0.04432 0.00005 0.00193 0.00385 0.00575 -0.03857 D68 -2.06024 0.00069 0.00072 0.00283 0.00341 -2.05683 D69 -0.81778 -0.00103 0.00366 0.00572 0.00933 -0.80845 D70 1.38221 -0.00075 0.00526 0.00565 0.01080 1.39301 D71 -2.83539 -0.00068 0.00563 0.00530 0.01088 -2.82451 D72 1.72443 0.00145 0.00746 0.00304 0.01007 1.73449 D73 0.68682 0.00090 0.01226 0.00544 0.01784 0.70467 D74 -0.47532 0.00106 0.00502 0.00343 0.00812 -0.46719 D75 -1.51292 0.00051 0.00981 0.00583 0.01590 -1.49702 D76 -2.53693 0.00107 0.00382 0.00297 0.00641 -2.53051 D77 2.70865 0.00052 0.00862 0.00537 0.01419 2.72284 Item Value Threshold Converged? Maximum Force 0.000662 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.039573 0.001800 NO RMS Displacement 0.007732 0.001200 NO Predicted change in Energy=-3.071878D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.287893 -0.363031 -0.273028 2 8 0 -5.083558 0.846297 -0.149192 3 6 0 -6.389886 0.449492 0.219780 4 6 0 -6.446458 -0.926043 0.300660 5 1 0 -3.914828 -0.430595 -1.302060 6 1 0 -3.531720 -0.365813 0.525239 7 1 0 -7.103356 1.219492 0.004721 8 1 0 -7.232976 -1.646236 0.191067 9 8 0 -5.193367 -1.478370 -0.042118 10 6 0 -6.595237 -1.452469 2.431562 11 6 0 -7.785247 -0.794297 2.609273 12 6 0 -7.792446 0.630186 2.505928 13 6 0 -6.605090 1.267295 2.250760 14 6 0 -5.300771 0.712585 2.760162 15 6 0 -5.285775 -0.824532 2.836252 16 1 0 -6.560691 -2.535107 2.308886 17 1 0 -8.731633 -1.325047 2.646785 18 1 0 -8.743742 1.149992 2.456234 19 1 0 -6.576024 2.323362 1.983079 20 1 0 -4.458279 1.086694 2.145087 21 1 0 -5.072832 -1.141835 3.880106 22 1 0 -5.134684 1.135576 3.775399 23 1 0 -4.456043 -1.238916 2.229970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452891 0.000000 3 C 2.306821 1.414244 0.000000 4 C 2.303367 2.280581 1.379071 0.000000 5 H 1.096653 2.079780 3.035862 3.036993 0.000000 6 H 1.099562 2.081411 2.987833 2.976574 1.868152 7 H 3.241659 2.059744 1.071536 2.263275 3.820624 8 H 3.245846 3.308852 2.259138 1.072054 3.836316 9 O 1.455054 2.329721 2.284053 1.411665 2.078448 10 C 3.718268 3.772239 2.924313 2.200001 4.708370 11 C 4.552486 4.195212 3.033764 2.671967 5.514612 12 C 4.581590 3.799268 2.688178 3.016080 5.537323 13 C 3.794321 2.872642 2.199999 2.939181 4.768948 14 C 3.373887 2.920514 2.776496 3.169677 4.441773 15 C 3.297934 3.427161 3.112575 2.790469 4.377248 16 H 4.068145 4.433730 3.647105 2.575871 4.946563 17 H 5.403481 5.083372 3.810922 3.299323 6.292458 18 H 5.439917 4.503046 3.321606 3.772789 6.319924 19 H 4.188349 2.992617 2.579779 3.661414 5.045630 20 H 2.824538 2.390080 2.800704 3.377259 3.805302 21 H 4.297812 4.493109 4.202968 3.840033 5.357395 22 H 4.399163 3.935570 3.832580 4.247921 5.451745 23 H 2.657151 3.225260 3.260573 2.789602 3.663541 6 7 8 9 10 6 H 0.000000 7 H 3.942172 0.000000 8 H 3.930707 2.874705 0.000000 9 O 2.078641 3.305860 2.059748 0.000000 10 C 3.768292 3.645150 2.337536 2.843413 0.000000 11 C 4.755974 3.362144 2.622694 3.770367 1.371457 12 C 4.803013 2.660482 3.294493 4.206395 2.403392 13 C 3.884594 2.301140 3.622877 3.845637 2.725784 14 C 3.047518 3.331474 3.987192 3.558734 2.543831 15 C 2.937331 3.936902 3.385822 2.953143 1.507570 16 H 4.130605 4.438545 2.393160 2.917788 1.090114 17 H 5.697384 4.013287 2.894768 4.446688 2.150987 18 H 5.761214 2.950528 3.902856 5.074959 3.374831 19 H 4.315641 2.326050 4.404612 4.523973 3.802421 20 H 2.364783 3.405177 4.357298 3.450184 3.331067 21 H 3.772581 4.971670 4.304608 3.938480 2.124263 22 H 3.922652 4.254494 4.998874 4.627049 3.261455 23 H 2.126685 4.243085 3.469063 2.400702 2.159258 11 12 13 14 15 11 C 0.000000 12 C 1.428245 0.000000 13 C 2.402387 1.371435 0.000000 14 C 2.909653 2.505967 1.506134 0.000000 15 C 2.509939 2.916971 2.541482 1.539072 0.000000 16 H 2.149463 3.402224 3.803105 3.512627 2.197633 17 H 1.085702 2.173672 3.376279 3.991943 3.487169 18 H 2.173107 1.085187 2.151700 3.483926 4.000087 19 H 3.402078 2.149395 1.089851 2.196527 3.507404 20 H 3.849976 3.384565 2.156984 1.108183 2.194367 21 H 3.015459 3.524873 3.287322 2.178326 1.111602 22 H 3.479906 2.988424 2.122255 1.112300 2.178727 23 H 3.380112 3.834226 3.301504 2.191581 1.108038 16 17 18 19 20 16 H 0.000000 17 H 2.508268 0.000000 18 H 4.285718 2.482393 0.000000 19 H 4.869405 4.289294 2.509915 0.000000 20 H 4.190992 4.932520 4.297210 2.457730 0.000000 21 H 2.573648 3.865420 4.555816 4.226806 2.890382 22 H 4.202151 4.501830 3.842617 2.588572 1.765738 23 H 2.473031 4.296723 4.913496 4.152722 2.327160 21 22 23 21 H 0.000000 22 H 2.280655 0.000000 23 H 1.764314 2.913265 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.364456 -0.034902 0.365988 2 8 0 -1.681991 -1.164375 -0.241815 3 6 0 -0.635210 -0.640596 -1.035536 4 6 0 -0.655324 0.736840 -0.971467 5 1 0 -3.411105 -0.043237 0.038720 6 1 0 -2.188351 -0.064201 1.450960 7 1 0 -0.308786 -1.354151 -1.765246 8 1 0 -0.329448 1.517307 -1.630235 9 8 0 -1.730885 1.163493 -0.162806 10 6 0 1.078238 1.363223 0.229537 11 6 0 1.993994 0.818813 -0.634121 12 6 0 2.039004 -0.602754 -0.764522 13 6 0 1.174917 -1.350617 -0.006309 14 6 0 0.743712 -0.890243 1.361375 15 6 0 0.662700 0.641613 1.486268 16 1 0 0.866983 2.432672 0.229301 17 1 0 2.549266 1.430767 -1.338347 18 1 0 2.618519 -1.039703 -1.571287 19 1 0 1.036073 -2.415532 -0.191928 20 1 0 -0.220139 -1.361531 1.638769 21 1 0 1.334282 0.982809 2.303715 22 1 0 1.484596 -1.283031 2.092142 23 1 0 -0.354332 0.956623 1.793127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8949488 1.0919633 1.0168752 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1021861794 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.008144 -0.000622 0.002043 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.761710528201E-02 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9998 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 -0.000352165 -0.000522694 0.001434562 2 8 -0.000658450 0.000116353 0.000003317 3 6 0.003047234 -0.006140039 -0.017763463 4 6 0.001153153 0.003739419 -0.018190982 5 1 0.000177500 0.000092733 -0.000138420 6 1 0.000423605 0.000315463 -0.001135084 7 1 -0.000235568 -0.000176332 -0.000069611 8 1 0.000041431 -0.000093147 0.000095439 9 8 0.000066668 0.000841011 0.000629689 10 6 -0.001211062 -0.003924103 0.017964929 11 6 0.000028246 -0.000567276 0.000105205 12 6 0.000370366 0.000338166 -0.000121350 13 6 -0.001970679 0.006564843 0.017693790 14 6 0.000115611 0.000899121 0.000519636 15 6 -0.000469353 -0.000921923 0.000469150 16 1 0.000121870 -0.000089034 0.000077834 17 1 0.000030556 0.000118620 -0.000072116 18 1 -0.000075020 0.000016039 0.000034584 19 1 -0.000003408 0.000203729 -0.000036816 20 1 -0.000094931 -0.000578229 -0.000770932 21 1 -0.000189030 0.000153238 -0.000102366 22 1 -0.000071263 -0.000243941 -0.000285868 23 1 -0.000245311 -0.000142018 -0.000341128 ------------------------------------------------------------------- Cartesian Forces: Max 0.018190982 RMS 0.004534227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017492623 RMS 0.002076474 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -5.12D-05 DEPred=-3.07D-05 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 2.9878D+00 3.0775D-01 Trust test= 1.67D+00 RLast= 1.03D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00265 0.00731 0.01499 0.01603 0.01668 Eigenvalues --- 0.01884 0.02069 0.02091 0.02232 0.02431 Eigenvalues --- 0.02728 0.03128 0.03262 0.03533 0.03711 Eigenvalues --- 0.04481 0.04929 0.05614 0.05689 0.06109 Eigenvalues --- 0.06690 0.07347 0.07584 0.08602 0.09904 Eigenvalues --- 0.10215 0.11495 0.14005 0.14327 0.14748 Eigenvalues --- 0.14986 0.15514 0.15684 0.15971 0.18171 Eigenvalues --- 0.18794 0.20466 0.21877 0.24923 0.27985 Eigenvalues --- 0.29302 0.30115 0.30371 0.31438 0.32445 Eigenvalues --- 0.32686 0.34132 0.34601 0.34990 0.35065 Eigenvalues --- 0.35089 0.36217 0.36433 0.37420 0.39206 Eigenvalues --- 0.42302 0.44927 0.47796 0.52666 0.53878 Eigenvalues --- 0.581071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.15910416D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.17872 -1.33228 -0.03806 0.18542 0.00620 Iteration 1 RMS(Cart)= 0.01170567 RMS(Int)= 0.00018544 Iteration 2 RMS(Cart)= 0.00016135 RMS(Int)= 0.00009598 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009598 Iteration 1 RMS(Cart)= 0.00002387 RMS(Int)= 0.00000497 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000526 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74557 -0.00004 -0.00016 0.00028 0.00010 2.74566 R2 2.07237 0.00018 -0.00057 0.00027 -0.00029 2.07208 R3 2.07787 -0.00141 -0.00109 -0.00027 -0.00118 2.07669 R4 2.74965 -0.00066 0.00134 -0.00025 0.00129 2.75095 R5 2.67253 -0.00108 -0.00007 -0.00038 -0.00040 2.67213 R6 4.51660 0.00116 0.00527 -0.00053 0.00464 4.52123 R7 2.60607 0.00026 -0.00032 0.00059 0.00033 2.60639 R8 2.02491 0.00004 -0.00133 0.00016 -0.00117 2.02374 R9 4.15740 0.01749 0.00000 0.00000 0.00000 4.15740 R10 2.02589 0.00002 0.00014 0.00004 0.00018 2.02607 R11 2.66766 -0.00084 0.00078 -0.00008 0.00075 2.66841 R12 4.15740 0.01708 0.00000 0.00000 0.00000 4.15740 R13 4.01885 0.00027 0.04463 0.02144 0.06601 4.08486 R14 4.53667 0.00152 0.00410 -0.00171 0.00206 4.53873 R15 2.59168 -0.00011 0.00006 -0.00075 -0.00070 2.59098 R16 2.84889 -0.00051 0.00103 -0.00072 0.00034 2.84923 R17 2.06002 0.00008 -0.00085 0.00013 -0.00072 2.05930 R18 2.69899 0.00035 0.00059 -0.00134 -0.00077 2.69822 R19 2.05168 -0.00009 0.00080 -0.00053 0.00027 2.05195 R20 2.59164 -0.00026 0.00023 -0.00057 -0.00034 2.59129 R21 2.05071 0.00007 0.00054 -0.00020 0.00035 2.05105 R22 2.84618 -0.00041 0.00128 -0.00028 0.00102 2.84720 R23 2.05952 0.00021 -0.00089 0.00032 -0.00057 2.05895 R24 2.90843 0.00041 0.00000 -0.00030 -0.00028 2.90814 R25 2.09416 0.00089 -0.00004 0.00014 0.00007 2.09423 R26 2.10194 -0.00036 0.00071 -0.00048 0.00023 2.10217 R27 2.10062 -0.00018 0.00112 -0.00044 0.00069 2.10131 R28 2.09389 0.00108 -0.00225 0.00088 -0.00147 2.09242 A1 1.89395 -0.00013 -0.00104 -0.00019 -0.00118 1.89277 A2 1.89320 0.00044 -0.00089 0.00053 -0.00057 1.89263 A3 1.85845 0.00016 -0.00043 -0.00019 -0.00060 1.85785 A4 2.03434 -0.00047 0.00404 -0.00122 0.00290 2.03724 A5 1.88955 0.00008 -0.00101 0.00022 -0.00086 1.88869 A6 1.88684 -0.00005 -0.00101 0.00092 0.00003 1.88687 A7 1.86978 -0.00022 0.00026 -0.00002 0.00020 1.86998 A8 1.59306 -0.00080 -0.01576 -0.00910 -0.02496 1.56811 A9 1.59023 0.00089 -0.00383 0.00004 -0.00384 1.58639 A10 1.91033 0.00021 0.00015 0.00022 0.00039 1.91072 A11 1.94019 0.00005 -0.00245 0.00095 -0.00152 1.93867 A12 2.34789 -0.00015 0.00278 -0.00130 0.00148 2.34937 A13 2.33806 0.00027 -0.00094 0.00072 -0.00022 2.33784 A14 1.91729 -0.00017 0.00000 -0.00047 -0.00046 1.91683 A15 1.94290 0.00003 -0.00051 0.00012 -0.00039 1.94251 A16 1.85885 0.00081 -0.00073 -0.00296 -0.00407 1.85478 A17 1.86608 0.00007 -0.00045 0.00046 -0.00006 1.86602 A18 1.45314 -0.00014 0.01419 0.00662 0.02077 1.47391 A19 1.57459 0.00110 -0.00349 0.00187 -0.00165 1.57294 A20 2.11648 0.00004 -0.00095 0.00029 -0.00066 2.11581 A21 2.11612 0.00010 0.00076 -0.00024 0.00053 2.11665 A22 2.00022 -0.00016 0.00041 -0.00040 0.00001 2.00023 A23 2.06422 -0.00003 0.00041 -0.00030 0.00010 2.06431 A24 2.12496 0.00011 -0.00050 0.00058 0.00009 2.12504 A25 2.07793 -0.00008 0.00041 -0.00055 -0.00013 2.07780 A26 2.06284 0.00003 0.00035 0.00012 0.00046 2.06331 A27 2.07770 -0.00004 0.00004 -0.00041 -0.00037 2.07733 A28 2.12694 0.00001 -0.00051 0.00030 -0.00021 2.12673 A29 2.11267 -0.00011 -0.00027 0.00085 0.00060 2.11327 A30 2.11641 0.00007 0.00147 -0.00040 0.00107 2.11748 A31 2.00078 0.00006 -0.00091 -0.00004 -0.00096 1.99982 A32 1.97468 0.00017 0.00043 -0.00024 0.00013 1.97481 A33 1.92444 0.00062 0.00007 -0.00023 -0.00019 1.92426 A34 1.87335 -0.00064 -0.00233 0.00112 -0.00116 1.87218 A35 1.93606 -0.00058 -0.00030 -0.00074 -0.00097 1.93509 A36 1.91052 0.00022 -0.00167 0.00033 -0.00133 1.90919 A37 1.83869 0.00023 0.00394 -0.00016 0.00375 1.84244 A38 1.97606 -0.00012 0.00028 -0.00033 -0.00007 1.97599 A39 1.87504 -0.00070 -0.00115 0.00034 -0.00072 1.87432 A40 1.92599 0.00159 -0.00410 0.00002 -0.00424 1.92175 A41 1.91068 0.00056 -0.00093 -0.00001 -0.00099 1.90969 A42 1.93237 -0.00097 0.00462 -0.00048 0.00424 1.93661 A43 1.83757 -0.00037 0.00117 0.00056 0.00178 1.83935 A44 1.87542 0.00302 0.00418 0.00242 0.00646 1.88188 A45 0.94689 -0.00070 -0.00495 -0.00150 -0.00638 0.94051 A46 2.22753 0.00158 -0.02276 -0.00934 -0.03207 2.19546 A47 1.90199 0.00222 0.00042 -0.00118 -0.00086 1.90113 D1 2.08820 -0.00041 0.00550 0.00176 0.00728 2.09548 D2 -2.59698 0.00027 -0.00338 -0.00101 -0.00443 -2.60142 D3 -1.96938 -0.00078 0.00925 0.00046 0.00973 -1.95964 D4 -0.37137 -0.00010 0.00037 -0.00231 -0.00198 -0.37336 D5 0.05764 -0.00053 0.00742 0.00170 0.00918 0.06683 D6 1.65565 0.00015 -0.00146 -0.00107 -0.00254 1.65311 D7 1.51068 0.00007 0.01403 0.00729 0.02119 1.53188 D8 -2.62973 -0.00007 0.01483 0.00658 0.02125 -2.60848 D9 -0.49790 -0.00032 0.01551 0.00676 0.02218 -0.47573 D10 -0.07168 0.00057 -0.00629 0.00001 -0.00633 -0.07801 D11 -1.61051 -0.00053 -0.00705 -0.00394 -0.01099 -1.62150 D12 -2.10518 0.00059 -0.00435 0.00023 -0.00422 -2.10940 D13 2.63918 -0.00051 -0.00512 -0.00373 -0.00888 2.63030 D14 1.95960 0.00115 -0.00803 0.00099 -0.00728 1.95232 D15 0.42077 0.00004 -0.00879 -0.00296 -0.01194 0.40883 D16 -0.02194 0.00028 -0.00586 -0.00288 -0.00879 -0.03073 D17 -2.79877 0.00012 -0.00756 -0.00228 -0.00989 -2.80866 D18 -1.62204 0.00085 0.01181 0.00663 0.01851 -1.60353 D19 1.88432 0.00069 0.01011 0.00723 0.01741 1.90174 D20 -1.75638 -0.00022 -0.01457 -0.00866 -0.02339 -1.77976 D21 0.11399 -0.00044 -0.01492 -0.00892 -0.02378 0.09021 D22 -2.68202 -0.00022 0.00580 0.00204 0.00784 -2.67418 D23 -0.02429 0.00009 0.00188 0.00297 0.00486 -0.01942 D24 -0.02588 0.00009 0.00620 0.00208 0.00828 -0.01760 D25 2.63186 0.00040 0.00228 0.00301 0.00530 2.63716 D26 0.06028 -0.00042 0.00285 -0.00181 0.00106 0.06134 D27 1.50923 -0.00024 0.01664 0.00566 0.02228 1.53151 D28 2.83419 -0.00010 -0.00030 -0.00088 -0.00114 2.83304 D29 -2.00005 0.00008 0.01349 0.00660 0.02008 -1.97997 D30 0.34584 0.00019 -0.00898 -0.00409 -0.01315 0.33269 D31 -1.17591 -0.00132 -0.02311 -0.00823 -0.03118 -1.20709 D32 -0.24992 0.00003 0.00701 0.00289 0.00984 -0.24008 D33 1.90081 0.00061 -0.02098 -0.00780 -0.02894 1.87188 D34 -2.11765 0.00009 0.00748 0.00286 0.01033 -2.10732 D35 0.03308 0.00067 -0.02050 -0.00782 -0.02844 0.00464 D36 0.56096 0.00006 -0.00141 0.00072 -0.00070 0.56027 D37 -2.77427 0.00003 0.00054 -0.00094 -0.00040 -2.77467 D38 -2.93436 -0.00003 -0.00058 -0.00056 -0.00114 -2.93551 D39 0.01358 -0.00005 0.00137 -0.00221 -0.00085 0.01274 D40 -0.50898 -0.00010 -0.00478 -0.00313 -0.00792 -0.51690 D41 1.60274 0.00004 -0.00657 -0.00311 -0.00970 1.59304 D42 -2.68590 0.00003 -0.00791 -0.00226 -0.01016 -2.69606 D43 2.96440 -0.00007 -0.00566 -0.00195 -0.00761 2.95679 D44 -1.20706 0.00007 -0.00744 -0.00193 -0.00939 -1.21645 D45 0.78748 0.00006 -0.00878 -0.00108 -0.00985 0.77763 D46 -0.01399 0.00006 0.00447 0.00044 0.00491 -0.00908 D47 2.94173 0.00004 0.00369 0.00050 0.00419 2.94592 D48 -2.96727 0.00006 0.00267 0.00192 0.00460 -2.96268 D49 -0.01155 0.00005 0.00190 0.00199 0.00388 -0.00767 D50 -0.55987 0.00001 -0.00129 0.00098 -0.00031 -0.56018 D51 2.94522 -0.00003 -0.00208 -0.00035 -0.00244 2.94278 D52 2.77313 0.00003 -0.00056 0.00100 0.00044 2.77357 D53 -0.00497 -0.00001 -0.00135 -0.00034 -0.00169 -0.00666 D54 0.56016 -0.00004 -0.00500 -0.00349 -0.00849 0.55167 D55 2.73971 -0.00020 -0.00500 -0.00482 -0.00982 2.72989 D56 -1.54934 0.00003 -0.00158 -0.00451 -0.00612 -1.55545 D57 -2.92236 0.00000 -0.00380 -0.00232 -0.00612 -2.92848 D58 -0.74281 -0.00016 -0.00380 -0.00366 -0.00745 -0.75026 D59 1.25133 0.00007 -0.00038 -0.00335 -0.00375 1.24758 D60 -0.03541 0.00007 0.00734 0.00413 0.01149 -0.02392 D61 -2.12687 0.00065 0.00927 0.00392 0.01314 -2.11373 D62 2.13806 0.00133 0.00576 0.00352 0.00913 2.14718 D63 -2.20865 -0.00042 0.00714 0.00519 0.01239 -2.19626 D64 1.98307 0.00016 0.00906 0.00498 0.01404 1.99712 D65 -0.03519 0.00084 0.00556 0.00458 0.01003 -0.02516 D66 2.05289 -0.00049 0.00351 0.00562 0.00918 2.06207 D67 -0.03857 0.00009 0.00544 0.00541 0.01083 -0.02774 D68 -2.05683 0.00077 0.00193 0.00501 0.00682 -2.05001 D69 -0.80845 -0.00100 0.01049 0.00714 0.01761 -0.79084 D70 1.39301 -0.00076 0.01090 0.00612 0.01693 1.40994 D71 -2.82451 -0.00067 0.01105 0.00603 0.01703 -2.80747 D72 1.73449 0.00134 0.01191 0.00232 0.01384 1.74833 D73 0.70467 0.00078 0.01614 0.00446 0.02078 0.72544 D74 -0.46719 0.00103 0.01115 0.00310 0.01396 -0.45323 D75 -1.49702 0.00047 0.01538 0.00524 0.02090 -1.47613 D76 -2.53051 0.00108 0.00925 0.00303 0.01192 -2.51860 D77 2.72284 0.00052 0.01347 0.00517 0.01885 2.74169 Item Value Threshold Converged? Maximum Force 0.000718 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.061071 0.001800 NO RMS Displacement 0.011725 0.001200 NO Predicted change in Energy=-2.872682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.286780 -0.346207 -0.274839 2 8 0 -5.097538 0.854278 -0.162817 3 6 0 -6.396961 0.445697 0.216722 4 6 0 -6.439178 -0.930110 0.304396 5 1 0 -3.911676 -0.416905 -1.302752 6 1 0 -3.534375 -0.333496 0.526029 7 1 0 -7.118088 1.208182 0.003515 8 1 0 -7.218189 -1.658956 0.197488 9 8 0 -5.180499 -1.470695 -0.038261 10 6 0 -6.601378 -1.454603 2.434795 11 6 0 -7.788320 -0.790831 2.609322 12 6 0 -7.788422 0.633279 2.506199 13 6 0 -6.598821 1.264788 2.248554 14 6 0 -5.295113 0.704562 2.755076 15 6 0 -5.290217 -0.831860 2.842656 16 1 0 -6.571134 -2.537099 2.313123 17 1 0 -8.737529 -1.316975 2.644489 18 1 0 -8.737489 1.157664 2.457995 19 1 0 -6.564437 2.319862 1.978821 20 1 0 -4.453723 1.067193 2.131608 21 1 0 -5.086995 -1.141721 3.891062 22 1 0 -5.122759 1.132698 3.767241 23 1 0 -4.462912 -1.260061 2.244132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452943 0.000000 3 C 2.306861 1.414033 0.000000 4 C 2.304186 2.280861 1.379244 0.000000 5 H 1.096498 2.078852 3.038013 3.038843 0.000000 6 H 1.098938 2.080576 2.982819 2.973710 1.869158 7 H 3.241899 2.058042 1.070918 2.263568 3.824698 8 H 3.246469 3.308070 2.259281 1.072150 3.837504 9 O 1.455739 2.329785 2.284153 1.412062 2.078298 10 C 3.732026 3.786827 2.927930 2.200001 4.720230 11 C 4.558164 4.198982 3.031406 2.674373 5.520191 12 C 4.577670 3.796491 2.685713 3.018705 5.535355 13 C 3.782637 2.870031 2.199999 2.936462 4.760316 14 C 3.361731 2.928405 2.779267 3.160201 4.431428 15 C 3.310818 3.451530 3.122910 2.787926 4.388276 16 H 4.088499 4.450080 3.649974 2.575813 4.964121 17 H 5.410548 5.083782 3.805171 3.302744 6.299181 18 H 5.434962 4.495547 3.317871 3.778759 6.317511 19 H 4.168288 2.980997 2.577893 3.658101 5.029488 20 H 2.795811 2.392534 2.798074 3.357075 3.780370 21 H 4.316006 4.518635 4.211494 3.838926 5.374238 22 H 4.384568 3.939989 3.834286 4.240216 5.438090 23 H 2.685398 3.265974 3.280327 2.788740 3.687161 6 7 8 9 10 6 H 0.000000 7 H 3.936088 0.000000 8 H 3.928775 2.875436 0.000000 9 O 2.078790 3.306415 2.059903 0.000000 10 C 3.782430 3.642601 2.329755 2.852221 0.000000 11 C 4.758709 3.351940 2.625954 3.777915 1.371088 12 C 4.790892 2.653920 3.302976 4.207404 2.402795 13 C 3.861662 2.305004 3.624744 3.837190 2.725762 14 C 3.024304 3.338857 3.978153 3.542261 2.543797 15 C 2.949256 3.945074 3.376104 2.952936 1.507748 16 H 4.155897 4.434026 2.380279 2.932591 1.089733 17 H 5.703325 3.996718 2.900544 4.457941 2.150826 18 H 5.747038 2.941000 3.918100 5.078557 3.374529 19 H 4.281610 2.333280 4.408121 4.511344 3.802087 20 H 2.320564 3.412843 4.337624 3.417223 3.326229 21 H 3.793060 4.975983 4.295580 3.944179 2.124139 22 H 3.895914 4.260595 4.992725 4.611165 3.264331 23 H 2.161616 4.261754 3.455346 2.401794 2.155745 11 12 13 14 15 11 C 0.000000 12 C 1.427839 0.000000 13 C 2.402214 1.371253 0.000000 14 C 2.910932 2.506713 1.506676 0.000000 15 C 2.509312 2.915624 2.541915 1.538924 0.000000 16 H 2.149123 3.401524 3.802536 3.511683 2.197498 17 H 1.085846 2.173343 3.375846 3.993629 3.486913 18 H 2.172661 1.085371 2.151567 3.484754 3.998731 19 H 3.401740 2.149612 1.089550 2.196121 3.507591 20 H 3.847077 3.383610 2.157351 1.108219 2.193562 21 H 3.010504 3.516558 3.282489 2.177736 1.111966 22 H 3.485105 2.990887 2.121937 1.112423 2.177703 23 H 3.378147 3.835679 3.307112 2.193939 1.107258 16 17 18 19 20 16 H 0.000000 17 H 2.508341 0.000000 18 H 4.285482 2.481657 0.000000 19 H 4.868457 4.288593 2.510471 0.000000 20 H 4.184173 4.929330 4.297134 2.459194 0.000000 21 H 2.576750 3.861484 4.546092 4.221618 2.894134 22 H 4.204719 4.508662 3.844609 2.585776 1.768388 23 H 2.465803 4.293701 4.915601 4.159645 2.329991 21 22 23 21 H 0.000000 22 H 2.278068 0.000000 23 H 1.765180 2.912140 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.364341 -0.023993 0.369459 2 8 0 -1.692017 -1.164350 -0.229380 3 6 0 -0.639225 -0.656718 -1.025260 4 6 0 -0.652409 0.721737 -0.980521 5 1 0 -3.412067 -0.029824 0.046128 6 1 0 -2.181388 -0.042199 1.452907 7 1 0 -0.313577 -1.382840 -1.741894 8 1 0 -0.324801 1.491152 -1.651475 9 8 0 -1.726027 1.164604 -0.177320 10 6 0 1.095231 1.364379 0.191131 11 6 0 2.001818 0.785602 -0.659165 12 6 0 2.032061 -0.639162 -0.747804 13 6 0 1.159796 -1.355882 0.030530 14 6 0 0.731545 -0.852484 1.384510 15 6 0 0.677236 0.683126 1.469598 16 1 0 0.895247 2.435188 0.161260 17 1 0 2.560794 1.370884 -1.383079 18 1 0 2.607421 -1.105281 -1.541356 19 1 0 1.007955 -2.423546 -0.124897 20 1 0 -0.242257 -1.298394 1.669159 21 1 0 1.362509 1.033354 2.272224 22 1 0 1.464727 -1.237789 2.127120 23 1 0 -0.330488 1.027626 1.772635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8946955 1.0910434 1.0162294 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0628897979 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.012164 -0.000461 0.003226 Ang= 1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.767374541232E-02 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9998 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 -0.001031293 -0.000803568 0.001353681 2 8 -0.000519277 0.000100587 0.000228496 3 6 0.003313652 -0.006552435 -0.017588841 4 6 0.001181360 0.003756959 -0.018547444 5 1 0.000328122 0.000070316 -0.000127243 6 1 0.000716897 0.000230050 -0.001091408 7 1 -0.000550776 -0.000033907 -0.000125603 8 1 0.000087087 -0.000069972 0.000013391 9 8 0.000034428 0.001205314 0.000798642 10 6 -0.000993595 -0.003818435 0.018067255 11 6 -0.000324524 -0.000778236 0.000187621 12 6 0.000093487 0.000688265 -0.000117342 13 6 -0.001467051 0.006469656 0.017588659 14 6 -0.000134763 0.000806188 0.000384503 15 6 -0.000953994 -0.001231118 0.000630974 16 1 0.000101269 -0.000277399 0.000091113 17 1 0.000064430 0.000135057 -0.000049501 18 1 -0.000028875 0.000024048 0.000025999 19 1 -0.000064001 0.000366058 -0.000016031 20 1 -0.000144337 -0.000382557 -0.000484505 21 1 -0.000110823 0.000125904 -0.000275119 22 1 0.000109669 -0.000156681 -0.000453060 23 1 0.000292909 0.000125906 -0.000494238 ------------------------------------------------------------------- Cartesian Forces: Max 0.018547444 RMS 0.004556545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017520381 RMS 0.002087168 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -5.66D-05 DEPred=-2.87D-05 R= 1.97D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.9878D+00 4.1813D-01 Trust test= 1.97D+00 RLast= 1.39D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00178 0.00673 0.01503 0.01615 0.01667 Eigenvalues --- 0.01901 0.02070 0.02093 0.02232 0.02339 Eigenvalues --- 0.02444 0.03121 0.03240 0.03572 0.03711 Eigenvalues --- 0.04478 0.04837 0.05575 0.05731 0.06099 Eigenvalues --- 0.06685 0.07314 0.07517 0.08365 0.09853 Eigenvalues --- 0.10199 0.11682 0.14008 0.14336 0.14709 Eigenvalues --- 0.15055 0.15263 0.15682 0.15915 0.18103 Eigenvalues --- 0.19013 0.20421 0.22064 0.24768 0.28261 Eigenvalues --- 0.29651 0.30160 0.30243 0.31413 0.32497 Eigenvalues --- 0.32723 0.34088 0.34634 0.34992 0.35071 Eigenvalues --- 0.35078 0.36181 0.37418 0.37655 0.39786 Eigenvalues --- 0.42536 0.44921 0.47910 0.52415 0.54626 Eigenvalues --- 0.585141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.35740544D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.60910 -2.00361 -0.36379 0.92345 -0.16514 Iteration 1 RMS(Cart)= 0.01514993 RMS(Int)= 0.00025392 Iteration 2 RMS(Cart)= 0.00023354 RMS(Int)= 0.00010245 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010245 Iteration 1 RMS(Cart)= 0.00001377 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74566 -0.00005 0.00009 0.00055 0.00063 2.74629 R2 2.07208 0.00023 0.00054 0.00023 0.00076 2.07284 R3 2.07669 -0.00121 -0.00224 0.00060 -0.00152 2.07517 R4 2.75095 -0.00088 -0.00057 -0.00017 -0.00045 2.75049 R5 2.67213 -0.00102 -0.00212 0.00012 -0.00203 2.67010 R6 4.52123 0.00110 -0.01006 -0.00177 -0.01175 4.50948 R7 2.60639 0.00006 0.00005 0.00045 0.00050 2.60690 R8 2.02374 0.00037 -0.00106 0.00071 -0.00034 2.02340 R9 4.15740 0.01752 0.00000 0.00000 0.00000 4.15740 R10 2.02607 -0.00002 -0.00003 -0.00010 -0.00013 2.02594 R11 2.66841 -0.00101 -0.00061 0.00047 -0.00007 2.66834 R12 4.15740 0.01720 0.00000 0.00000 0.00000 4.15740 R13 4.08486 0.00010 0.05466 0.01923 0.07365 4.15851 R14 4.53873 0.00152 -0.01364 -0.00318 -0.01709 4.52164 R15 2.59098 0.00025 -0.00108 0.00085 -0.00025 2.59074 R16 2.84923 -0.00053 -0.00066 0.00018 -0.00047 2.84876 R17 2.05930 0.00027 -0.00011 0.00047 0.00036 2.05965 R18 2.69822 0.00069 -0.00032 0.00156 0.00123 2.69945 R19 2.05195 -0.00012 -0.00022 0.00006 -0.00016 2.05179 R20 2.59129 -0.00006 -0.00076 0.00039 -0.00037 2.59092 R21 2.05105 0.00004 0.00045 -0.00001 0.00044 2.05149 R22 2.84720 -0.00047 0.00050 0.00001 0.00052 2.84772 R23 2.05895 0.00036 0.00036 0.00025 0.00061 2.05957 R24 2.90814 0.00057 0.00095 0.00086 0.00187 2.91002 R25 2.09423 0.00072 0.00041 0.00016 0.00069 2.09493 R26 2.10217 -0.00046 -0.00133 -0.00015 -0.00148 2.10069 R27 2.10131 -0.00031 -0.00047 -0.00028 -0.00075 2.10056 R28 2.09242 0.00135 0.00010 0.00089 0.00082 2.09323 A1 1.89277 -0.00005 -0.00222 0.00027 -0.00189 1.89088 A2 1.89263 0.00041 0.00177 0.00018 0.00167 1.89430 A3 1.85785 0.00014 -0.00068 0.00017 -0.00050 1.85735 A4 2.03724 -0.00060 -0.00033 -0.00174 -0.00206 2.03518 A5 1.88869 0.00009 -0.00052 0.00070 0.00012 1.88881 A6 1.88687 0.00007 0.00193 0.00057 0.00276 1.88963 A7 1.86998 -0.00029 -0.00020 -0.00039 -0.00057 1.86941 A8 1.56811 -0.00068 -0.02826 -0.00491 -0.03312 1.53498 A9 1.58639 0.00092 -0.00189 -0.00080 -0.00286 1.58353 A10 1.91072 0.00021 0.00084 0.00054 0.00136 1.91208 A11 1.93867 0.00015 0.00107 0.00049 0.00157 1.94024 A12 2.34937 -0.00030 -0.00218 -0.00132 -0.00351 2.34586 A13 2.33784 0.00030 0.00114 0.00017 0.00129 2.33912 A14 1.91683 -0.00017 -0.00102 -0.00053 -0.00148 1.91535 A15 1.94251 0.00000 0.00015 -0.00020 -0.00007 1.94244 A16 1.85478 0.00068 -0.00915 -0.00383 -0.01308 1.84169 A17 1.86602 0.00016 0.00054 0.00038 0.00078 1.86681 A18 1.47391 -0.00019 0.01880 0.00599 0.02476 1.49867 A19 1.57294 0.00117 0.00130 0.00180 0.00312 1.57606 A20 2.11581 0.00007 0.00003 -0.00017 -0.00012 2.11569 A21 2.11665 0.00008 0.00078 -0.00037 0.00041 2.11705 A22 2.00023 -0.00016 -0.00121 0.00016 -0.00105 1.99917 A23 2.06431 -0.00011 -0.00064 0.00035 -0.00031 2.06400 A24 2.12504 0.00015 0.00119 0.00003 0.00123 2.12627 A25 2.07780 -0.00004 -0.00080 0.00013 -0.00066 2.07714 A26 2.06331 -0.00003 0.00077 -0.00012 0.00065 2.06395 A27 2.07733 0.00002 -0.00094 0.00042 -0.00051 2.07682 A28 2.12673 0.00001 0.00008 -0.00015 -0.00007 2.12666 A29 2.11327 -0.00007 0.00125 0.00026 0.00153 2.11480 A30 2.11748 -0.00003 0.00051 -0.00052 -0.00002 2.11745 A31 1.99982 0.00010 -0.00099 0.00005 -0.00095 1.99887 A32 1.97481 0.00023 -0.00048 0.00068 0.00015 1.97495 A33 1.92426 0.00057 -0.00040 0.00010 -0.00044 1.92381 A34 1.87218 -0.00064 0.00093 0.00020 0.00119 1.87337 A35 1.93509 -0.00052 -0.00371 0.00022 -0.00332 1.93177 A36 1.90919 0.00028 -0.00095 0.00071 -0.00026 1.90893 A37 1.84244 0.00006 0.00515 -0.00210 0.00305 1.84549 A38 1.97599 -0.00013 -0.00006 0.00001 -0.00010 1.97588 A39 1.87432 -0.00071 0.00051 -0.00020 0.00035 1.87467 A40 1.92175 0.00170 -0.00320 0.00123 -0.00196 1.91979 A41 1.90969 0.00060 -0.00047 0.00012 -0.00030 1.90940 A42 1.93661 -0.00107 -0.00145 0.00012 -0.00136 1.93525 A43 1.83935 -0.00041 0.00509 -0.00140 0.00372 1.84307 A44 1.88188 0.00295 0.01047 0.00115 0.01139 1.89327 A45 0.94051 -0.00064 -0.00293 -0.00107 -0.00409 0.93642 A46 2.19546 0.00161 -0.02452 -0.00689 -0.03155 2.16390 A47 1.90113 0.00216 0.00171 -0.00221 -0.00031 1.90082 D1 2.09548 -0.00041 0.00668 0.00087 0.00753 2.10301 D2 -2.60142 0.00034 -0.00403 -0.00149 -0.00566 -2.60708 D3 -1.95964 -0.00092 0.00595 -0.00101 0.00480 -1.95484 D4 -0.37336 -0.00017 -0.00475 -0.00336 -0.00839 -0.38175 D5 0.06683 -0.00056 0.00873 -0.00017 0.00858 0.07541 D6 1.65311 0.00019 -0.00197 -0.00253 -0.00461 1.64850 D7 1.53188 0.00009 0.02130 0.00495 0.02614 1.55801 D8 -2.60848 -0.00009 0.01954 0.00421 0.02350 -2.58498 D9 -0.47573 -0.00033 0.02016 0.00436 0.02441 -0.45131 D10 -0.07801 0.00064 -0.00519 0.00202 -0.00318 -0.08119 D11 -1.62150 -0.00052 -0.01224 -0.00167 -0.01397 -1.63546 D12 -2.10940 0.00059 -0.00200 0.00127 -0.00079 -2.11019 D13 2.63030 -0.00057 -0.00905 -0.00242 -0.01157 2.61872 D14 1.95232 0.00123 -0.00252 0.00260 -0.00013 1.95219 D15 0.40883 0.00007 -0.00957 -0.00109 -0.01092 0.39792 D16 -0.03073 0.00027 -0.00926 -0.00184 -0.01112 -0.04185 D17 -2.80866 0.00021 -0.00813 -0.00090 -0.00904 -2.81770 D18 -1.60353 0.00070 0.02092 0.00356 0.02443 -1.57909 D19 1.90174 0.00064 0.02204 0.00450 0.02651 1.92824 D20 -1.77976 -0.00027 -0.02687 -0.00480 -0.03190 -1.81166 D21 0.09021 -0.00057 -0.02741 -0.00527 -0.03272 0.05749 D22 -2.67418 -0.00017 0.00542 0.00484 0.01028 -2.66391 D23 -0.01942 0.00016 0.00610 0.00323 0.00935 -0.01008 D24 -0.01760 0.00009 0.00524 0.00433 0.00955 -0.00805 D25 2.63716 0.00043 0.00592 0.00272 0.00862 2.64578 D26 0.06134 -0.00051 -0.00041 -0.00326 -0.00366 0.05769 D27 1.53151 -0.00035 0.01963 0.00355 0.02317 1.55468 D28 2.83304 -0.00015 0.00048 -0.00434 -0.00384 2.82920 D29 -1.97997 0.00000 0.02052 0.00246 0.02298 -1.95699 D30 0.33269 0.00015 -0.01209 -0.00250 -0.01456 0.31813 D31 -1.20709 -0.00129 -0.03144 -0.00370 -0.03479 -1.24187 D32 -0.24008 0.00000 0.00846 0.00155 0.01008 -0.23000 D33 1.87188 0.00062 -0.02314 -0.00551 -0.02874 1.84314 D34 -2.10732 -0.00004 0.00868 0.00152 0.01011 -2.09721 D35 0.00464 0.00058 -0.02293 -0.00554 -0.02871 -0.02407 D36 0.56027 0.00008 -0.00075 -0.00142 -0.00217 0.55810 D37 -2.77467 0.00004 -0.00234 0.00163 -0.00070 -2.77537 D38 -2.93551 0.00000 -0.00231 -0.00268 -0.00498 -2.94049 D39 0.01274 -0.00004 -0.00390 0.00038 -0.00351 0.00922 D40 -0.51690 -0.00010 -0.00863 -0.00089 -0.00955 -0.52645 D41 1.59304 0.00009 -0.00889 -0.00087 -0.00974 1.58330 D42 -2.69606 0.00009 -0.00417 -0.00201 -0.00616 -2.70222 D43 2.95679 -0.00007 -0.00753 0.00038 -0.00718 2.94961 D44 -1.21645 0.00012 -0.00779 0.00040 -0.00737 -1.22382 D45 0.77763 0.00012 -0.00307 -0.00074 -0.00379 0.77384 D46 -0.00908 0.00002 0.00503 0.00154 0.00658 -0.00251 D47 2.94592 0.00003 0.00449 0.00245 0.00695 2.95288 D48 -2.96268 0.00004 0.00635 -0.00142 0.00494 -2.95774 D49 -0.00767 0.00005 0.00581 -0.00051 0.00531 -0.00236 D50 -0.56018 0.00001 0.00018 0.00066 0.00085 -0.55933 D51 2.94278 0.00002 -0.00216 0.00133 -0.00082 2.94196 D52 2.77357 0.00001 0.00084 -0.00034 0.00050 2.77407 D53 -0.00666 0.00002 -0.00150 0.00032 -0.00117 -0.00783 D54 0.55167 0.00003 -0.00973 -0.00276 -0.01252 0.53915 D55 2.72989 -0.00004 -0.01529 -0.00188 -0.01713 2.71276 D56 -1.55545 -0.00002 -0.00890 -0.00420 -0.01310 -1.56855 D57 -2.92848 0.00000 -0.00729 -0.00350 -0.01082 -2.93930 D58 -0.75026 -0.00007 -0.01284 -0.00263 -0.01543 -0.76569 D59 1.24758 -0.00005 -0.00645 -0.00495 -0.01140 1.23619 D60 -0.02392 0.00003 0.01258 0.00281 0.01542 -0.00850 D61 -2.11373 0.00059 0.01229 0.00297 0.01524 -2.09849 D62 2.14718 0.00134 0.00719 0.00454 0.01168 2.15887 D63 -2.19626 -0.00050 0.01635 0.00199 0.01848 -2.17778 D64 1.99712 0.00006 0.01607 0.00215 0.01830 2.01542 D65 -0.02516 0.00082 0.01097 0.00372 0.01474 -0.01042 D66 2.06207 -0.00044 0.01280 0.00400 0.01684 2.07891 D67 -0.02774 0.00012 0.01251 0.00416 0.01666 -0.01108 D68 -2.05001 0.00087 0.00742 0.00573 0.01310 -2.03691 D69 -0.79084 -0.00112 0.02166 0.00258 0.02428 -0.76656 D70 1.40994 -0.00078 0.01802 0.00371 0.02171 1.43165 D71 -2.80747 -0.00068 0.01797 0.00343 0.02145 -2.78602 D72 1.74833 0.00129 0.01351 0.00207 0.01540 1.76374 D73 0.72544 0.00077 0.01501 0.00453 0.01977 0.74521 D74 -0.45323 0.00099 0.01704 0.00106 0.01798 -0.43525 D75 -1.47613 0.00046 0.01855 0.00352 0.02235 -1.45378 D76 -2.51860 0.00107 0.01537 0.00168 0.01687 -2.50173 D77 2.74169 0.00054 0.01687 0.00414 0.02124 2.76294 Item Value Threshold Converged? Maximum Force 0.000649 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.078022 0.001800 NO RMS Displacement 0.015177 0.001200 NO Predicted change in Energy=-1.003802D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.285495 -0.324966 -0.271866 2 8 0 -5.114905 0.864515 -0.175831 3 6 0 -6.405465 0.441058 0.213506 4 6 0 -6.430740 -0.934924 0.308818 5 1 0 -3.906714 -0.399633 -1.298580 6 1 0 -3.534193 -0.292209 0.528365 7 1 0 -7.139296 1.190913 -0.000232 8 1 0 -7.199096 -1.675068 0.203107 9 8 0 -5.163598 -1.459645 -0.027092 10 6 0 -6.610269 -1.457860 2.438209 11 6 0 -7.793605 -0.786929 2.608782 12 6 0 -7.784052 0.637870 2.506610 13 6 0 -6.591375 1.261946 2.246135 14 6 0 -5.288338 0.694111 2.746687 15 6 0 -5.296844 -0.842386 2.848891 16 1 0 -6.585458 -2.541110 2.320374 17 1 0 -8.746619 -1.306130 2.641514 18 1 0 -8.730044 1.168554 2.461810 19 1 0 -6.551142 2.317135 1.976345 20 1 0 -4.449703 1.039472 2.109208 21 1 0 -5.103020 -1.143509 3.901194 22 1 0 -5.101817 1.129555 3.752341 23 1 0 -4.470748 -1.282077 2.256257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453275 0.000000 3 C 2.305787 1.412956 0.000000 4 C 2.304630 2.281291 1.379511 0.000000 5 H 1.096901 2.078066 3.039231 3.039896 0.000000 6 H 1.098134 2.081478 2.980104 2.975108 1.867630 7 H 3.242816 2.058041 1.070736 2.262023 3.829508 8 H 3.246144 3.307103 2.260077 1.072082 3.836871 9 O 1.455498 2.329423 2.283154 1.412025 2.078476 10 C 3.746003 3.802992 2.932088 2.200000 4.732087 11 C 4.562716 4.201996 3.028569 2.677525 5.524979 12 C 4.570217 3.790937 2.682827 3.022487 5.530790 13 C 3.765064 2.864234 2.200000 2.933469 4.746921 14 C 3.340041 2.932615 2.780111 3.146751 4.412408 15 C 3.321096 3.477867 3.133931 2.783210 4.396591 16 H 4.113494 4.471224 3.655764 2.578784 4.985822 17 H 5.417757 5.083157 3.798538 3.307954 6.306406 18 H 5.427486 4.485402 3.314784 3.787717 6.313815 19 H 4.143465 2.967279 2.578466 3.656642 5.009886 20 H 2.749212 2.386316 2.788690 3.326282 3.738834 21 H 4.330449 4.544715 4.219746 3.835559 5.387221 22 H 4.356175 3.937125 3.833651 4.229180 5.410960 23 H 2.709574 3.307242 3.299266 2.784709 3.705902 6 7 8 9 10 6 H 0.000000 7 H 3.933934 0.000000 8 H 3.930599 2.873807 0.000000 9 O 2.080000 3.305989 2.059770 0.000000 10 C 3.803747 3.638937 2.321547 2.858421 0.000000 11 C 4.766075 3.338702 2.632396 3.783823 1.370958 12 C 4.779101 2.646851 3.316321 4.205472 2.403025 13 C 3.835687 2.313315 3.628959 3.822717 2.726646 14 C 2.995130 3.349391 3.966586 3.513982 2.544335 15 C 2.965548 3.955558 3.363347 2.944494 1.507500 16 H 4.192740 4.429440 2.368417 2.949889 1.089922 17 H 5.715139 3.974611 2.911489 4.470242 2.151359 18 H 5.733141 2.931319 3.941031 5.081496 3.375211 19 H 4.243501 2.349714 4.416095 4.494786 3.803604 20 H 2.260663 3.421488 4.308261 3.364373 3.318578 21 H 3.816006 4.981673 4.283917 3.941452 2.123898 22 H 3.856537 4.270467 4.986136 4.581690 3.270640 23 H 2.200587 4.281189 3.437115 2.392751 2.154428 11 12 13 14 15 11 C 0.000000 12 C 1.428490 0.000000 13 C 2.403073 1.371056 0.000000 14 C 2.913564 2.507865 1.506949 0.000000 15 C 2.508893 2.914536 2.543097 1.539916 0.000000 16 H 2.149406 3.402532 3.803785 3.511540 2.196707 17 H 1.085762 2.173447 3.375858 3.996465 3.486978 18 H 2.173116 1.085603 2.151544 3.485913 3.997571 19 H 3.402779 2.149692 1.089875 2.195975 3.509583 20 H 3.842785 3.381878 2.157546 1.108587 2.192298 21 H 3.006115 3.508007 3.277291 2.178090 1.111568 22 H 3.496621 2.997997 2.122492 1.111639 2.177799 23 H 3.377991 3.837559 3.311981 2.194150 1.107691 16 17 18 19 20 16 H 0.000000 17 H 2.509765 0.000000 18 H 4.287290 2.481256 0.000000 19 H 4.870531 4.288429 2.510484 0.000000 20 H 4.174519 4.924296 4.296780 2.462950 0.000000 21 H 2.578741 3.858634 4.535721 4.216415 2.898869 22 H 4.210166 4.522287 3.851107 2.581677 1.770101 23 H 2.461966 4.293260 4.918277 4.166619 2.326297 21 22 23 21 H 0.000000 22 H 2.277932 0.000000 23 H 1.767706 2.907315 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.361854 -0.009126 0.370740 2 8 0 -1.702216 -1.164064 -0.214922 3 6 0 -0.642634 -0.677292 -1.012910 4 6 0 -0.646845 0.702091 -0.994628 5 1 0 -3.410895 -0.011481 0.050271 6 1 0 -2.178332 -0.014064 1.453419 7 1 0 -0.317043 -1.416309 -1.715989 8 1 0 -0.317664 1.457282 -1.680694 9 8 0 -1.715425 1.165246 -0.196231 10 6 0 1.115783 1.364463 0.143091 11 6 0 2.012591 0.742388 -0.686538 12 6 0 2.024230 -0.685643 -0.720805 13 6 0 1.139956 -1.361345 0.079995 14 6 0 0.710687 -0.803167 1.412310 15 6 0 0.690717 0.736253 1.445868 16 1 0 0.932354 2.436769 0.076423 17 1 0 2.578521 1.291652 -1.432803 18 1 0 2.596966 -1.188789 -1.493691 19 1 0 0.974446 -2.432273 -0.036398 20 1 0 -0.278199 -1.213914 1.699287 21 1 0 1.388096 1.097496 2.232474 22 1 0 1.426378 -1.179394 2.175187 23 1 0 -0.309276 1.111837 1.739007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8945905 1.0916360 1.0166195 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0989041462 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 0.015600 0.000410 0.004189 Ang= 1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.774127663260E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 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 -0.001176542 -0.000760922 0.000506978 2 8 0.000006997 0.000130887 0.000474171 3 6 0.002590203 -0.006994258 -0.017438954 4 6 0.001269152 0.003909565 -0.018686411 5 1 0.000265951 0.000022852 -0.000039293 6 1 0.000756257 0.000165327 -0.000747670 7 1 -0.000541491 0.000189198 -0.000076702 8 1 0.000056813 -0.000030305 -0.000043465 9 8 0.000268977 0.000922664 0.000767650 10 6 -0.001177535 -0.003859149 0.018290585 11 6 -0.000202492 -0.000229560 0.000183410 12 6 -0.000102015 0.000269722 -0.000038980 13 6 -0.001198413 0.006572337 0.017507155 14 6 -0.000270251 0.000120192 0.000017163 15 6 -0.000891550 -0.000660028 0.000255928 16 1 -0.000000528 -0.000186521 -0.000005009 17 1 0.000105566 0.000088209 -0.000041936 18 1 0.000071694 -0.000031602 -0.000019054 19 1 -0.000080911 0.000226910 -0.000017434 20 1 -0.000255273 -0.000062756 -0.000074959 21 1 0.000022109 0.000026504 -0.000240838 22 1 0.000187874 -0.000002771 -0.000303433 23 1 0.000295406 0.000173503 -0.000228903 ------------------------------------------------------------------- Cartesian Forces: Max 0.018686411 RMS 0.004561139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017492720 RMS 0.002083029 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -6.75D-05 DEPred=-1.00D-05 R= 6.73D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 2.9878D+00 4.9723D-01 Trust test= 6.73D+00 RLast= 1.66D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00162 0.00645 0.01503 0.01600 0.01656 Eigenvalues --- 0.01887 0.01913 0.02080 0.02093 0.02235 Eigenvalues --- 0.02451 0.03120 0.03249 0.03669 0.03741 Eigenvalues --- 0.04491 0.04887 0.05427 0.05756 0.06132 Eigenvalues --- 0.06634 0.06981 0.07462 0.08136 0.09618 Eigenvalues --- 0.10193 0.11835 0.13625 0.14366 0.14501 Eigenvalues --- 0.14955 0.15126 0.15685 0.15911 0.18045 Eigenvalues --- 0.18914 0.20274 0.21945 0.24865 0.28261 Eigenvalues --- 0.29461 0.30026 0.30351 0.31480 0.32418 Eigenvalues --- 0.32535 0.33900 0.34665 0.34994 0.35051 Eigenvalues --- 0.35076 0.36339 0.36629 0.37428 0.39421 Eigenvalues --- 0.42806 0.45431 0.46266 0.51462 0.53045 Eigenvalues --- 0.579881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.91002007D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85078 -0.92167 -0.83014 1.16415 -0.26312 Iteration 1 RMS(Cart)= 0.00792989 RMS(Int)= 0.00009761 Iteration 2 RMS(Cart)= 0.00005495 RMS(Int)= 0.00007955 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007955 Iteration 1 RMS(Cart)= 0.00001776 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74629 -0.00002 0.00087 -0.00023 0.00065 2.74694 R2 2.07284 0.00013 0.00113 -0.00019 0.00093 2.07378 R3 2.07517 -0.00096 -0.00041 -0.00026 -0.00077 2.07440 R4 2.75049 -0.00081 -0.00109 -0.00140 -0.00251 2.74798 R5 2.67010 -0.00059 -0.00157 -0.00013 -0.00178 2.66832 R6 4.50948 0.00117 -0.01513 -0.00215 -0.01715 4.49234 R7 2.60690 -0.00006 0.00125 -0.00035 0.00084 2.60774 R8 2.02340 0.00052 0.00065 0.00055 0.00120 2.02460 R9 4.15740 0.01749 0.00000 0.00000 0.00000 4.15740 R10 2.02594 -0.00002 -0.00017 -0.00011 -0.00028 2.02566 R11 2.66834 -0.00076 -0.00048 0.00007 -0.00040 2.66794 R12 4.15740 0.01723 0.00000 0.00000 0.00000 4.15740 R13 4.15851 -0.00004 0.02536 0.01292 0.03822 4.19673 R14 4.52164 0.00174 -0.01866 -0.00339 -0.02186 4.49978 R15 2.59074 0.00013 -0.00029 0.00012 -0.00017 2.59056 R16 2.84876 -0.00053 -0.00119 -0.00047 -0.00167 2.84710 R17 2.05965 0.00019 0.00088 -0.00002 0.00085 2.06051 R18 2.69945 0.00015 0.00069 -0.00008 0.00061 2.70006 R19 2.05179 -0.00014 -0.00067 0.00007 -0.00060 2.05119 R20 2.59092 -0.00005 -0.00054 0.00023 -0.00030 2.59062 R21 2.05149 -0.00008 -0.00001 -0.00011 -0.00012 2.05138 R22 2.84772 -0.00052 -0.00054 -0.00034 -0.00089 2.84683 R23 2.05957 0.00022 0.00110 -0.00006 0.00104 2.06061 R24 2.91002 0.00026 0.00172 -0.00108 0.00066 2.91067 R25 2.09493 0.00056 0.00076 -0.00090 -0.00005 2.09488 R26 2.10069 -0.00024 -0.00174 0.00005 -0.00169 2.09901 R27 2.10056 -0.00023 -0.00142 0.00003 -0.00139 2.09917 R28 2.09323 0.00124 0.00233 -0.00059 0.00176 2.09499 A1 1.89088 0.00006 -0.00094 0.00022 -0.00074 1.89014 A2 1.89430 0.00027 0.00215 -0.00026 0.00195 1.89625 A3 1.85735 0.00018 -0.00005 0.00078 0.00071 1.85806 A4 2.03518 -0.00056 -0.00474 -0.00068 -0.00551 2.02967 A5 1.88881 0.00008 0.00090 0.00028 0.00121 1.89002 A6 1.88963 0.00003 0.00303 -0.00020 0.00287 1.89250 A7 1.86941 -0.00028 -0.00062 -0.00052 -0.00104 1.86836 A8 1.53498 -0.00050 -0.01531 -0.00038 -0.01555 1.51944 A9 1.58353 0.00091 0.00062 -0.00025 0.00033 1.58386 A10 1.91208 0.00012 0.00099 0.00025 0.00119 1.91327 A11 1.94024 0.00008 0.00316 -0.00002 0.00318 1.94342 A12 2.34586 -0.00011 -0.00490 0.00048 -0.00441 2.34145 A13 2.33912 0.00025 0.00180 0.00038 0.00216 2.34128 A14 1.91535 -0.00006 -0.00128 -0.00011 -0.00134 1.91402 A15 1.94244 -0.00003 0.00034 0.00039 0.00070 1.94314 A16 1.84169 0.00070 -0.01051 -0.00313 -0.01324 1.82845 A17 1.86681 0.00012 0.00098 -0.00001 0.00094 1.86775 A18 1.49867 -0.00024 0.00936 0.00420 0.01358 1.51225 A19 1.57606 0.00116 0.00518 0.00150 0.00671 1.58276 A20 2.11569 0.00011 0.00061 0.00000 0.00062 2.11631 A21 2.11705 -0.00003 -0.00019 -0.00013 -0.00033 2.11673 A22 1.99917 -0.00007 -0.00120 0.00061 -0.00060 1.99857 A23 2.06400 -0.00005 -0.00051 -0.00023 -0.00074 2.06326 A24 2.12627 0.00005 0.00137 -0.00044 0.00093 2.12720 A25 2.07714 -0.00002 -0.00084 0.00038 -0.00046 2.07667 A26 2.06395 -0.00008 0.00030 -0.00055 -0.00024 2.06371 A27 2.07682 0.00005 -0.00046 0.00034 -0.00012 2.07669 A28 2.12666 0.00002 0.00031 -0.00015 0.00016 2.12682 A29 2.11480 -0.00005 0.00147 -0.00008 0.00138 2.11618 A30 2.11745 -0.00007 -0.00105 -0.00002 -0.00106 2.11639 A31 1.99887 0.00011 -0.00014 0.00016 0.00003 1.99891 A32 1.97495 0.00022 -0.00022 0.00020 0.00000 1.97496 A33 1.92381 0.00057 -0.00043 -0.00009 -0.00056 1.92325 A34 1.87337 -0.00064 0.00259 0.00013 0.00270 1.87607 A35 1.93177 -0.00046 -0.00267 -0.00015 -0.00279 1.92898 A36 1.90893 0.00034 0.00096 0.00051 0.00144 1.91037 A37 1.84549 -0.00006 -0.00001 -0.00065 -0.00063 1.84486 A38 1.97588 -0.00020 -0.00024 -0.00031 -0.00056 1.97533 A39 1.87467 -0.00069 0.00109 0.00013 0.00114 1.87581 A40 1.91979 0.00170 0.00132 0.00046 0.00192 1.92171 A41 1.90940 0.00063 0.00044 0.00043 0.00094 1.91033 A42 1.93525 -0.00095 -0.00470 0.00026 -0.00454 1.93070 A43 1.84307 -0.00050 0.00250 -0.00102 0.00142 1.84449 A44 1.89327 0.00294 0.00655 0.00123 0.00781 1.90108 A45 0.93642 -0.00059 0.00083 -0.00124 -0.00055 0.93587 A46 2.16390 0.00158 -0.00814 -0.00174 -0.00995 2.15396 A47 1.90082 0.00221 -0.00003 -0.00068 -0.00048 1.90034 D1 2.10301 -0.00047 0.00203 -0.00271 -0.00071 2.10231 D2 -2.60708 0.00033 -0.00201 -0.00308 -0.00509 -2.61217 D3 -1.95484 -0.00095 -0.00309 -0.00359 -0.00679 -1.96163 D4 -0.38175 -0.00015 -0.00713 -0.00395 -0.01118 -0.39292 D5 0.07541 -0.00069 0.00147 -0.00354 -0.00211 0.07330 D6 1.64850 0.00012 -0.00257 -0.00391 -0.00650 1.64201 D7 1.55801 0.00001 0.01080 0.00094 0.01187 1.56988 D8 -2.58498 -0.00010 0.00789 0.00053 0.00850 -2.57648 D9 -0.45131 -0.00036 0.00817 0.00026 0.00850 -0.44281 D10 -0.08119 0.00078 0.00209 0.00449 0.00663 -0.07456 D11 -1.63546 -0.00035 -0.00610 0.00163 -0.00449 -1.63996 D12 -2.11019 0.00058 0.00276 0.00370 0.00654 -2.10365 D13 2.61872 -0.00055 -0.00544 0.00084 -0.00459 2.61414 D14 1.95219 0.00120 0.00605 0.00450 0.01069 1.96288 D15 0.39792 0.00007 -0.00214 0.00163 -0.00044 0.39748 D16 -0.04185 0.00034 -0.00469 0.00128 -0.00338 -0.04523 D17 -2.81770 0.00020 -0.00187 -0.00030 -0.00212 -2.81982 D18 -1.57909 0.00058 0.01114 0.00175 0.01278 -1.56631 D19 1.92824 0.00045 0.01396 0.00018 0.01405 1.94229 D20 -1.81166 -0.00022 -0.01518 -0.00146 -0.01658 -1.82825 D21 0.05749 -0.00053 -0.01555 -0.00197 -0.01764 0.03985 D22 -2.66391 -0.00021 0.00403 -0.00016 0.00386 -2.66004 D23 -0.01008 0.00018 0.00622 0.00166 0.00787 -0.00220 D24 -0.00805 0.00005 0.00331 0.00175 0.00504 -0.00301 D25 2.64578 0.00044 0.00550 0.00358 0.00905 2.65483 D26 0.05769 -0.00061 -0.00510 -0.00387 -0.00899 0.04869 D27 1.55468 -0.00051 0.00624 0.00098 0.00724 1.56192 D28 2.82920 -0.00022 -0.00287 -0.00245 -0.00536 2.82384 D29 -1.95699 -0.00012 0.00847 0.00240 0.01088 -1.94611 D30 0.31813 0.00016 -0.00501 0.00023 -0.00469 0.31344 D31 -1.24187 -0.00140 -0.01178 0.00074 -0.01102 -1.25289 D32 -0.23000 -0.00003 0.00286 -0.00038 0.00259 -0.22742 D33 1.84314 0.00049 -0.00751 -0.00208 -0.00945 1.83369 D34 -2.09721 -0.00007 0.00251 -0.00019 0.00224 -2.09497 D35 -0.02407 0.00045 -0.00786 -0.00189 -0.00980 -0.03387 D36 0.55810 0.00010 -0.00092 0.00085 -0.00007 0.55803 D37 -2.77537 0.00002 -0.00093 -0.00086 -0.00178 -2.77715 D38 -2.94049 0.00009 -0.00381 0.00258 -0.00123 -2.94172 D39 0.00922 0.00001 -0.00381 0.00087 -0.00294 0.00628 D40 -0.52645 -0.00005 -0.00402 -0.00173 -0.00575 -0.53220 D41 1.58330 0.00013 -0.00288 -0.00129 -0.00414 1.57916 D42 -2.70222 0.00003 0.00134 -0.00220 -0.00085 -2.70307 D43 2.94961 -0.00005 -0.00148 -0.00322 -0.00470 2.94491 D44 -1.22382 0.00013 -0.00033 -0.00278 -0.00309 -1.22691 D45 0.77384 0.00004 0.00388 -0.00368 0.00020 0.77404 D46 -0.00251 -0.00001 0.00209 0.00068 0.00277 0.00026 D47 2.95288 -0.00002 0.00307 -0.00147 0.00160 2.95448 D48 -2.95774 0.00006 0.00184 0.00243 0.00427 -2.95347 D49 -0.00236 0.00005 0.00282 0.00028 0.00311 0.00075 D50 -0.55933 0.00001 0.00174 -0.00117 0.00058 -0.55875 D51 2.94196 0.00003 0.00083 -0.00142 -0.00057 2.94139 D52 2.77407 0.00003 0.00082 0.00100 0.00182 2.77589 D53 -0.00783 0.00004 -0.00009 0.00075 0.00067 -0.00716 D54 0.53915 0.00008 -0.00658 0.00039 -0.00620 0.53294 D55 2.71276 0.00008 -0.01060 0.00027 -0.01030 2.70246 D56 -1.56855 -0.00005 -0.00941 -0.00046 -0.00985 -1.57841 D57 -2.93930 0.00003 -0.00594 0.00059 -0.00536 -2.94466 D58 -0.76569 0.00004 -0.00996 0.00048 -0.00946 -0.77515 D59 1.23619 -0.00009 -0.00877 -0.00026 -0.00901 1.22717 D60 -0.00850 -0.00004 0.00706 0.00102 0.00807 -0.00043 D61 -2.09849 0.00054 0.00553 0.00076 0.00633 -2.09215 D62 2.15887 0.00133 0.00494 0.00159 0.00667 2.16554 D63 -2.17778 -0.00060 0.00987 0.00110 0.01097 -2.16682 D64 2.01542 -0.00003 0.00835 0.00084 0.00923 2.02465 D65 -0.01042 0.00076 0.00775 0.00167 0.00957 -0.00085 D66 2.07891 -0.00047 0.01086 0.00167 0.01249 2.09140 D67 -0.01108 0.00011 0.00933 0.00141 0.01076 -0.00032 D68 -2.03691 0.00089 0.00874 0.00224 0.01109 -2.02582 D69 -0.76656 -0.00119 0.01203 0.00140 0.01348 -0.75308 D70 1.43165 -0.00082 0.00947 0.00148 0.01104 1.44269 D71 -2.78602 -0.00068 0.00921 0.00164 0.01093 -2.77510 D72 1.76374 0.00131 0.00449 -0.00036 0.00445 1.76819 D73 0.74521 0.00075 0.00386 0.00151 0.00529 0.75050 D74 -0.43525 0.00101 0.00729 -0.00048 0.00706 -0.42820 D75 -1.45378 0.00045 0.00666 0.00138 0.00790 -1.44588 D76 -2.50173 0.00105 0.00772 -0.00053 0.00749 -2.49424 D77 2.76294 0.00050 0.00709 0.00133 0.00833 2.77126 Item Value Threshold Converged? Maximum Force 0.000519 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.038752 0.001800 NO RMS Displacement 0.007937 0.001200 NO Predicted change in Energy=-1.272653D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.285373 -0.314935 -0.268052 2 8 0 -5.122718 0.869893 -0.178375 3 6 0 -6.409351 0.438944 0.212316 4 6 0 -6.427128 -0.937405 0.310462 5 1 0 -3.906460 -0.392091 -1.295061 6 1 0 -3.529747 -0.271702 0.527032 7 1 0 -7.151256 1.181506 -0.002187 8 1 0 -7.189262 -1.683675 0.204285 9 8 0 -5.154039 -1.453435 -0.015379 10 6 0 -6.615160 -1.458615 2.439542 11 6 0 -7.796884 -0.784767 2.609044 12 6 0 -7.782481 0.640358 2.507480 13 6 0 -6.588003 1.260002 2.245527 14 6 0 -5.285674 0.688441 2.742252 15 6 0 -5.300959 -0.847863 2.851556 16 1 0 -6.593259 -2.542438 2.322234 17 1 0 -8.751605 -1.300333 2.638876 18 1 0 -8.726676 1.174154 2.463240 19 1 0 -6.545399 2.315619 1.975546 20 1 0 -4.449468 1.023798 2.096341 21 1 0 -5.110206 -1.145761 3.904563 22 1 0 -5.087926 1.128579 3.742719 23 1 0 -4.473504 -1.289591 2.260593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453618 0.000000 3 C 2.304424 1.412013 0.000000 4 C 2.304184 2.281835 1.379958 0.000000 5 H 1.097395 2.078190 3.037641 3.037900 0.000000 6 H 1.097724 2.082881 2.982647 2.980752 1.864518 7 H 3.243965 2.059881 1.071370 2.260950 3.830983 8 H 3.244861 3.307225 2.261379 1.071933 3.833147 9 O 1.454169 2.329249 2.282269 1.411813 2.078579 10 C 3.750597 3.808257 2.933193 2.199999 4.735165 11 C 4.563895 4.202234 3.027710 2.680114 5.525544 12 C 4.565735 3.786931 2.682133 3.025427 5.527098 13 C 3.755079 2.859116 2.200001 2.932397 4.738760 14 C 3.327055 2.930792 2.779474 3.140047 4.401099 15 C 3.323761 3.487540 3.138470 2.780905 4.398499 16 H 4.122826 4.478787 3.657077 2.578945 4.992766 17 H 5.419268 5.080905 3.794658 3.310048 6.306837 18 H 5.422409 4.478752 3.313185 3.792237 6.309710 19 H 4.130529 2.958635 2.578643 3.656317 4.999256 20 H 2.722038 2.377243 2.780782 3.308598 3.714998 21 H 4.333744 4.553394 4.222766 3.833439 5.390094 22 H 4.337524 3.929772 3.832168 4.223996 5.393285 23 H 2.716504 3.321658 3.306172 2.782749 3.710758 6 7 8 9 10 6 H 0.000000 7 H 3.937920 0.000000 8 H 3.935719 2.872862 0.000000 9 O 2.080631 3.306352 2.059950 0.000000 10 C 3.819193 3.635887 2.318753 2.856840 0.000000 11 C 4.775613 3.331906 2.638201 3.784091 1.370866 12 C 4.779098 2.643807 3.325319 4.202082 2.402694 13 C 3.827829 2.318542 3.632274 3.811914 2.725666 14 C 2.985357 3.354916 3.961295 3.494208 2.543426 15 C 2.978686 3.960529 3.357427 2.933875 1.506619 16 H 4.214748 4.425161 2.361864 2.953255 1.090373 17 H 5.725886 3.961800 2.918064 4.473364 2.151553 18 H 5.731272 2.925806 3.953948 5.080503 3.374986 19 H 4.229254 2.358963 4.421117 4.483908 3.803288 20 H 2.233146 3.424668 4.291475 3.330535 3.312157 21 H 3.830084 4.984451 4.278303 3.932242 2.123453 22 H 3.837884 4.276033 4.984466 4.560095 3.274796 23 H 2.220814 4.289155 3.429146 2.381181 2.155755 11 12 13 14 15 11 C 0.000000 12 C 1.428812 0.000000 13 C 2.403044 1.370896 0.000000 14 C 2.914492 2.508282 1.506480 0.000000 15 C 2.508473 2.913957 2.543000 1.540263 0.000000 16 H 2.149507 3.402757 3.803218 3.510666 2.195862 17 H 1.085444 2.173188 3.375087 3.997322 3.486677 18 H 2.173279 1.085541 2.151439 3.486297 3.996859 19 H 3.402930 2.149378 1.090428 2.196010 3.510505 20 H 3.839137 3.380095 2.156707 1.108560 2.190549 21 H 3.004484 3.504727 3.274749 2.178543 1.110834 22 H 3.504935 3.004131 2.123462 1.110748 2.178503 23 H 3.379515 3.838617 3.312364 2.191854 1.108621 16 17 18 19 20 16 H 0.000000 17 H 2.510287 0.000000 18 H 4.287704 2.480838 0.000000 19 H 4.870647 4.287477 2.509733 0.000000 20 H 4.167123 4.919788 4.295548 2.465020 0.000000 21 H 2.579519 3.858191 4.531917 4.214503 2.900556 22 H 4.214282 4.532177 3.857415 2.579961 1.768946 23 H 2.463085 4.294806 4.919408 4.167918 2.319337 21 22 23 21 H 0.000000 22 H 2.280199 0.000000 23 H 1.768816 2.902026 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.359946 -0.001168 0.368322 2 8 0 -1.705103 -1.164314 -0.207246 3 6 0 -0.643538 -0.688138 -1.007318 4 6 0 -0.643685 0.691816 -1.004080 5 1 0 -3.408846 -0.001495 0.045703 6 1 0 -2.184542 0.000002 1.451940 7 1 0 -0.316230 -1.432787 -1.704599 8 1 0 -0.314222 1.440065 -1.697346 9 8 0 -1.706682 1.164933 -0.204445 10 6 0 1.124846 1.363067 0.119182 11 6 0 2.018695 0.720271 -0.697593 12 6 0 2.021322 -0.708524 -0.704094 13 6 0 1.129838 -1.362565 0.106365 14 6 0 0.697781 -0.777087 1.425464 15 6 0 0.694658 0.763156 1.432554 16 1 0 0.948678 2.435617 0.032498 17 1 0 2.587565 1.250748 -1.454672 18 1 0 2.592741 -1.230060 -1.465592 19 1 0 0.958011 -2.434965 0.009067 20 1 0 -0.299409 -1.169054 1.709858 21 1 0 1.394834 1.130956 2.212572 22 1 0 1.399645 -1.149213 2.201782 23 1 0 -0.303764 1.150259 1.719516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8953961 1.0930146 1.0177270 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1935640149 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.007971 0.000751 0.002049 Ang= 0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.777840327959E-02 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9998 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 -0.000487737 -0.000309988 -0.000260738 2 8 0.000308604 0.000086232 0.000524077 3 6 0.001536797 -0.007405707 -0.017393509 4 6 0.001419321 0.004466185 -0.018408448 5 1 0.000055599 0.000005587 -0.000031793 6 1 0.000581493 0.000165491 -0.000368765 7 1 -0.000151632 0.000152559 -0.000033380 8 1 0.000011624 0.000042772 -0.000077407 9 8 0.000241594 0.000204194 0.000513510 10 6 -0.001479181 -0.004490045 0.018294809 11 6 -0.000073120 0.000119719 -0.000007453 12 6 -0.000167631 -0.000016298 -0.000040945 13 6 -0.001359869 0.007114152 0.017421643 14 6 -0.000103248 -0.000160922 -0.000167449 15 6 -0.000244698 -0.000132240 -0.000107887 16 1 -0.000057225 -0.000031938 -0.000003074 17 1 0.000026159 -0.000022620 0.000043216 18 1 0.000053970 -0.000011505 0.000009160 19 1 -0.000034971 0.000012815 0.000019624 20 1 -0.000137848 0.000212946 -0.000014650 21 1 0.000075428 -0.000056894 0.000014793 22 1 0.000077507 0.000084676 0.000025549 23 1 -0.000090936 -0.000029169 0.000049115 ------------------------------------------------------------------- Cartesian Forces: Max 0.018408448 RMS 0.004561359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017474074 RMS 0.002073336 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -3.71D-05 DEPred=-1.27D-05 R= 2.92D+00 TightC=F SS= 1.41D+00 RLast= 8.87D-02 DXNew= 2.9878D+00 2.6622D-01 Trust test= 2.92D+00 RLast= 8.87D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00173 0.00621 0.01184 0.01517 0.01654 Eigenvalues --- 0.01687 0.01903 0.02076 0.02096 0.02241 Eigenvalues --- 0.02450 0.03141 0.03311 0.03534 0.03736 Eigenvalues --- 0.04506 0.05049 0.05311 0.05822 0.06043 Eigenvalues --- 0.06240 0.06857 0.07425 0.07838 0.09454 Eigenvalues --- 0.10208 0.11699 0.13484 0.14348 0.14416 Eigenvalues --- 0.14925 0.15157 0.15682 0.15929 0.18065 Eigenvalues --- 0.18642 0.20253 0.21609 0.24861 0.28123 Eigenvalues --- 0.28712 0.30074 0.30294 0.31432 0.32354 Eigenvalues --- 0.32556 0.33773 0.34559 0.34965 0.35007 Eigenvalues --- 0.35087 0.35163 0.36704 0.37422 0.39438 Eigenvalues --- 0.42513 0.44899 0.46587 0.51759 0.52889 Eigenvalues --- 0.580841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.38093331D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48587 -0.40298 -0.52181 0.65581 -0.21689 Iteration 1 RMS(Cart)= 0.00275742 RMS(Int)= 0.00004180 Iteration 2 RMS(Cart)= 0.00000821 RMS(Int)= 0.00004118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004118 Iteration 1 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74694 0.00000 0.00024 0.00038 0.00064 2.74758 R2 2.07378 0.00005 0.00046 0.00016 0.00062 2.07440 R3 2.07440 -0.00081 -0.00012 0.00022 0.00006 2.07446 R4 2.74798 -0.00038 -0.00151 0.00022 -0.00136 2.74662 R5 2.66832 -0.00022 -0.00076 0.00028 -0.00049 2.66782 R6 4.49234 0.00128 -0.00876 -0.00372 -0.01247 4.47987 R7 2.60774 -0.00040 0.00012 0.00013 0.00023 2.60798 R8 2.02460 0.00022 0.00083 0.00003 0.00087 2.02546 R9 4.15740 0.01747 0.00000 0.00000 0.00000 4.15740 R10 2.02566 -0.00003 -0.00020 -0.00006 -0.00026 2.02540 R11 2.66794 -0.00039 -0.00032 0.00050 0.00016 2.66810 R12 4.15740 0.01715 0.00000 0.00000 0.00000 4.15740 R13 4.19673 0.00003 0.00670 0.01134 0.01808 4.21481 R14 4.49978 0.00196 -0.01057 -0.00472 -0.01517 4.48461 R15 2.59056 0.00016 0.00023 -0.00022 0.00001 2.59057 R16 2.84710 -0.00017 -0.00074 0.00003 -0.00072 2.84638 R17 2.06051 0.00003 0.00057 -0.00015 0.00042 2.06093 R18 2.70006 0.00006 0.00073 -0.00047 0.00027 2.70033 R19 2.05119 -0.00001 -0.00027 0.00000 -0.00027 2.05092 R20 2.59062 0.00009 0.00005 -0.00008 -0.00003 2.59059 R21 2.05138 -0.00005 -0.00010 -0.00010 -0.00020 2.05118 R22 2.84683 -0.00022 -0.00056 0.00018 -0.00039 2.84645 R23 2.06061 0.00001 0.00060 -0.00017 0.00043 2.06104 R24 2.91067 0.00035 0.00044 0.00025 0.00067 2.91135 R25 2.09488 0.00073 -0.00007 0.00009 0.00001 2.09489 R26 2.09901 0.00007 -0.00081 0.00036 -0.00044 2.09857 R27 2.09917 0.00004 -0.00076 0.00038 -0.00038 2.09879 R28 2.09499 0.00101 0.00106 -0.00007 0.00103 2.09602 A1 1.89014 0.00009 -0.00007 -0.00017 -0.00028 1.88986 A2 1.89625 0.00023 0.00096 0.00009 0.00116 1.89741 A3 1.85806 0.00012 0.00047 -0.00004 0.00040 1.85845 A4 2.02967 -0.00038 -0.00314 -0.00034 -0.00353 2.02613 A5 1.89002 0.00008 0.00075 0.00022 0.00102 1.89104 A6 1.89250 -0.00010 0.00131 0.00026 0.00153 1.89402 A7 1.86836 -0.00021 -0.00058 0.00017 -0.00039 1.86797 A8 1.51944 -0.00035 -0.00255 0.00087 -0.00164 1.51780 A9 1.58386 0.00088 0.00068 0.00064 0.00135 1.58521 A10 1.91327 0.00010 0.00053 0.00009 0.00060 1.91387 A11 1.94342 -0.00012 0.00170 -0.00025 0.00146 1.94489 A12 2.34145 0.00013 -0.00234 0.00029 -0.00205 2.33940 A13 2.34128 0.00010 0.00098 -0.00015 0.00084 2.34212 A14 1.91402 0.00010 -0.00053 -0.00007 -0.00062 1.91340 A15 1.94314 -0.00007 0.00036 0.00010 0.00046 1.94361 A16 1.82845 0.00081 -0.00555 -0.00385 -0.00924 1.81921 A17 1.86775 -0.00003 0.00043 0.00024 0.00068 1.86843 A18 1.51225 -0.00025 0.00283 0.00338 0.00623 1.51848 A19 1.58276 0.00109 0.00343 0.00158 0.00499 1.58776 A20 2.11631 -0.00002 0.00036 -0.00015 0.00021 2.11652 A21 2.11673 -0.00003 -0.00026 -0.00035 -0.00061 2.11612 A22 1.99857 0.00005 -0.00022 0.00031 0.00010 1.99867 A23 2.06326 0.00009 -0.00031 0.00041 0.00009 2.06336 A24 2.12720 -0.00007 0.00036 -0.00025 0.00011 2.12730 A25 2.07667 -0.00002 -0.00012 0.00003 -0.00008 2.07659 A26 2.06371 -0.00001 -0.00023 0.00025 0.00003 2.06374 A27 2.07669 0.00002 0.00010 -0.00002 0.00007 2.07677 A28 2.12682 -0.00001 0.00006 0.00006 0.00012 2.12693 A29 2.11618 -0.00013 0.00047 0.00006 0.00052 2.11670 A30 2.11639 0.00003 -0.00070 -0.00003 -0.00073 2.11566 A31 1.99891 0.00010 0.00020 0.00004 0.00025 1.99915 A32 1.97496 0.00022 0.00009 0.00012 0.00023 1.97518 A33 1.92325 0.00062 -0.00021 -0.00031 -0.00048 1.92277 A34 1.87607 -0.00069 0.00140 -0.00024 0.00114 1.87721 A35 1.92898 -0.00048 -0.00102 0.00043 -0.00064 1.92834 A36 1.91037 0.00033 0.00095 -0.00012 0.00083 1.91120 A37 1.84486 -0.00001 -0.00121 0.00011 -0.00110 1.84376 A38 1.97533 -0.00016 -0.00023 0.00009 -0.00011 1.97521 A39 1.87581 -0.00073 0.00062 -0.00024 0.00034 1.87616 A40 1.92171 0.00154 0.00181 -0.00003 0.00183 1.92354 A41 1.91033 0.00058 0.00065 -0.00034 0.00031 1.91065 A42 1.93070 -0.00076 -0.00282 0.00096 -0.00189 1.92882 A43 1.84449 -0.00051 0.00010 -0.00053 -0.00045 1.84404 A44 1.90108 0.00291 0.00239 0.00052 0.00299 1.90408 A45 0.93587 -0.00054 0.00076 -0.00033 0.00041 0.93628 A46 2.15396 0.00153 0.00101 -0.00127 -0.00025 2.15371 A47 1.90034 0.00222 -0.00023 -0.00054 -0.00071 1.89963 D1 2.10231 -0.00056 -0.00172 -0.00378 -0.00551 2.09680 D2 -2.61217 0.00027 -0.00177 -0.00285 -0.00458 -2.61674 D3 -1.96163 -0.00082 -0.00506 -0.00427 -0.00934 -1.97097 D4 -0.39292 0.00001 -0.00510 -0.00334 -0.00840 -0.40132 D5 0.07330 -0.00076 -0.00281 -0.00394 -0.00676 0.06653 D6 1.64201 0.00007 -0.00285 -0.00301 -0.00583 1.63618 D7 1.56988 -0.00011 0.00170 0.00007 0.00186 1.57174 D8 -2.57648 -0.00009 0.00012 -0.00033 -0.00010 -2.57658 D9 -0.44281 -0.00032 -0.00006 -0.00007 -0.00004 -0.44285 D10 -0.07456 0.00081 0.00446 0.00444 0.00892 -0.06564 D11 -1.63996 -0.00026 0.00003 0.00177 0.00181 -1.63814 D12 -2.10365 0.00061 0.00393 0.00455 0.00853 -2.09512 D13 2.61414 -0.00046 -0.00050 0.00188 0.00143 2.61556 D14 1.96288 0.00109 0.00647 0.00465 0.01124 1.97412 D15 0.39748 0.00002 0.00204 0.00198 0.00414 0.40162 D16 -0.04523 0.00042 0.00006 0.00198 0.00205 -0.04319 D17 -2.81982 0.00018 0.00090 0.00165 0.00256 -2.81725 D18 -1.56631 0.00052 0.00251 0.00087 0.00335 -1.56297 D19 1.94229 0.00027 0.00336 0.00054 0.00386 1.94615 D20 -1.82825 -0.00016 -0.00339 -0.00034 -0.00366 -1.83190 D21 0.03985 -0.00041 -0.00387 -0.00021 -0.00412 0.03573 D22 -2.66004 -0.00024 0.00074 0.00115 0.00189 -2.65815 D23 -0.00220 0.00010 0.00289 0.00086 0.00375 0.00154 D24 -0.00301 0.00001 0.00113 0.00141 0.00253 -0.00047 D25 2.65483 0.00035 0.00328 0.00112 0.00439 2.65922 D26 0.04869 -0.00057 -0.00458 -0.00334 -0.00793 0.04077 D27 1.56192 -0.00051 -0.00058 0.00068 0.00012 1.56204 D28 2.82384 -0.00027 -0.00270 -0.00362 -0.00633 2.81751 D29 -1.94611 -0.00020 0.00131 0.00040 0.00172 -1.94440 D30 0.31344 0.00017 0.00022 0.00047 0.00070 0.31414 D31 -1.25289 -0.00147 0.00083 0.00051 0.00125 -1.25164 D32 -0.22742 -0.00002 -0.00059 -0.00053 -0.00109 -0.22851 D33 1.83369 0.00043 0.00076 -0.00175 -0.00094 1.83275 D34 -2.09497 0.00007 -0.00086 -0.00066 -0.00150 -2.09648 D35 -0.03387 0.00053 0.00049 -0.00188 -0.00135 -0.03522 D36 0.55803 0.00005 -0.00010 -0.00021 -0.00031 0.55772 D37 -2.77715 0.00005 -0.00053 0.00092 0.00038 -2.77677 D38 -2.94172 0.00006 -0.00052 -0.00078 -0.00130 -2.94302 D39 0.00628 0.00006 -0.00095 0.00035 -0.00061 0.00568 D40 -0.53220 0.00002 -0.00118 0.00047 -0.00070 -0.53290 D41 1.57916 0.00016 -0.00008 -0.00006 -0.00014 1.57902 D42 -2.70307 -0.00005 0.00130 -0.00084 0.00046 -2.70261 D43 2.94491 0.00003 -0.00076 0.00113 0.00037 2.94528 D44 -1.22691 0.00016 0.00033 0.00059 0.00093 -1.22598 D45 0.77404 -0.00005 0.00171 -0.00018 0.00153 0.77557 D46 0.00026 -0.00001 0.00061 -0.00070 -0.00009 0.00017 D47 2.95448 0.00001 0.00021 0.00098 0.00119 2.95567 D48 -2.95347 0.00000 0.00097 -0.00175 -0.00079 -2.95425 D49 0.00075 0.00002 0.00057 -0.00007 0.00050 0.00125 D50 -0.55875 0.00003 0.00023 0.00142 0.00165 -0.55710 D51 2.94139 0.00004 0.00032 0.00115 0.00147 2.94286 D52 2.77589 0.00000 0.00064 -0.00030 0.00033 2.77622 D53 -0.00716 0.00001 0.00072 -0.00057 0.00015 -0.00701 D54 0.53294 0.00003 -0.00134 -0.00122 -0.00256 0.53039 D55 2.70246 0.00004 -0.00278 -0.00082 -0.00360 2.69886 D56 -1.57841 -0.00004 -0.00354 -0.00099 -0.00452 -1.58293 D57 -2.94466 0.00001 -0.00160 -0.00099 -0.00258 -2.94724 D58 -0.77515 0.00002 -0.00304 -0.00058 -0.00363 -0.77878 D59 1.22717 -0.00005 -0.00381 -0.00075 -0.00455 1.22262 D60 -0.00043 -0.00005 0.00170 0.00027 0.00196 0.00154 D61 -2.09215 0.00058 0.00062 0.00076 0.00138 -2.09077 D62 2.16554 0.00128 0.00174 0.00104 0.00283 2.16837 D63 -2.16682 -0.00065 0.00270 0.00027 0.00292 -2.16389 D64 2.02465 -0.00003 0.00161 0.00075 0.00235 2.02699 D65 -0.00085 0.00068 0.00273 0.00104 0.00379 0.00294 D66 2.09140 -0.00056 0.00419 -0.00004 0.00413 2.09554 D67 -0.00032 0.00006 0.00310 0.00045 0.00356 0.00323 D68 -2.02582 0.00077 0.00422 0.00073 0.00500 -2.02082 D69 -0.75308 -0.00125 0.00285 -0.00017 0.00269 -0.75039 D70 1.44269 -0.00086 0.00208 0.00007 0.00217 1.44487 D71 -2.77510 -0.00073 0.00197 0.00021 0.00219 -2.77290 D72 1.76819 0.00145 -0.00045 0.00134 0.00100 1.76919 D73 0.75050 0.00085 -0.00104 0.00203 0.00091 0.75142 D74 -0.42820 0.00108 0.00055 0.00055 0.00119 -0.42701 D75 -1.44588 0.00048 -0.00003 0.00124 0.00110 -1.44478 D76 -2.49424 0.00108 0.00120 0.00075 0.00206 -2.49218 D77 2.77126 0.00048 0.00061 0.00144 0.00197 2.77323 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.014181 0.001800 NO RMS Displacement 0.002759 0.001200 NO Predicted change in Energy=-9.546557D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.284793 -0.312775 -0.266811 2 8 0 -5.123293 0.871570 -0.176095 3 6 0 -6.409608 0.438606 0.212466 4 6 0 -6.426044 -0.937854 0.311024 5 1 0 -3.909353 -0.390904 -1.295372 6 1 0 -3.523542 -0.266674 0.522771 7 1 0 -7.153898 1.179062 -0.003344 8 1 0 -7.186173 -1.685644 0.202568 9 8 0 -5.150132 -1.451480 -0.007874 10 6 0 -6.617043 -1.459063 2.439841 11 6 0 -7.798275 -0.784240 2.608917 12 6 0 -7.782821 0.641007 2.507209 13 6 0 -6.587834 1.259805 2.245658 14 6 0 -5.285682 0.686951 2.740740 15 6 0 -5.302611 -0.849579 2.851609 16 1 0 -6.596539 -2.543284 2.323892 17 1 0 -8.753294 -1.298923 2.639168 18 1 0 -8.726498 1.175573 2.463770 19 1 0 -6.545074 2.315968 1.976924 20 1 0 -4.450532 1.019958 2.092239 21 1 0 -5.111983 -1.146911 3.904586 22 1 0 -5.083646 1.128536 3.739451 23 1 0 -4.473868 -1.291020 2.261217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453956 0.000000 3 C 2.304153 1.411752 0.000000 4 C 2.304251 2.282205 1.380081 0.000000 5 H 1.097724 2.078527 3.035283 3.035358 0.000000 6 H 1.097756 2.084039 2.987154 2.986610 1.862774 7 H 3.244497 2.061007 1.071828 2.260516 3.828995 8 H 3.243932 3.307295 2.261767 1.071797 3.828541 9 O 1.453448 2.329288 2.281941 1.411899 2.078944 10 C 3.752243 3.808708 2.933492 2.200000 4.735437 11 C 4.564718 4.201610 3.027659 2.680844 5.524663 12 C 4.565205 3.785019 2.681888 3.026032 5.525235 13 C 3.753600 2.856658 2.200000 2.932352 4.736877 14 C 3.323642 2.927180 2.777959 3.137504 4.398438 15 C 3.323952 3.487334 3.138461 2.779292 4.398751 16 H 4.126874 4.481252 3.658515 2.580332 4.995277 17 H 5.420766 5.080714 3.794832 3.311604 6.306257 18 H 5.422177 4.477096 3.313528 3.793808 6.307923 19 H 4.129590 2.956896 2.579952 3.657423 4.998210 20 H 2.714547 2.370647 2.776598 3.302786 3.709355 21 H 4.333657 4.552621 4.222493 3.831990 5.390495 22 H 4.331938 3.924170 3.830640 4.222098 5.388610 23 H 2.717285 3.322505 3.306974 2.781900 3.711901 6 7 8 9 10 6 H 0.000000 7 H 3.942897 0.000000 8 H 3.940923 2.872278 0.000000 9 O 2.081141 3.306788 2.060238 0.000000 10 C 3.829712 3.635529 2.319620 2.853628 0.000000 11 C 4.784686 3.330718 2.641537 3.782257 1.370870 12 C 4.785744 2.643468 3.328763 4.199428 2.402888 13 C 3.832541 2.320552 3.634267 3.807422 2.725950 14 C 2.988968 3.355950 3.960226 3.485132 2.543312 15 C 2.988035 3.961490 3.356223 2.926121 1.506239 16 H 4.227328 4.425216 2.362887 2.953179 1.090596 17 H 5.735415 3.959968 2.922746 4.473576 2.151499 18 H 5.737448 2.925703 3.958813 5.079452 3.375157 19 H 4.232524 2.363194 4.424053 4.480955 3.803989 20 H 2.231135 3.424174 4.286592 3.317819 3.310610 21 H 3.838572 4.985127 4.277551 3.924483 2.123235 22 H 3.837651 4.277501 4.984955 4.550094 3.276578 23 H 2.230380 4.290933 3.427881 2.373154 2.157161 11 12 13 14 15 11 C 0.000000 12 C 1.428955 0.000000 13 C 2.403174 1.370881 0.000000 14 C 2.914601 2.508456 1.506276 0.000000 15 C 2.508288 2.914087 2.543320 1.540618 0.000000 16 H 2.149336 3.403025 3.803904 3.510915 2.195762 17 H 1.085300 2.173145 3.375079 3.997292 3.486295 18 H 2.173369 1.085437 2.151407 3.486356 3.996832 19 H 3.403119 2.149120 1.090654 2.196174 3.511336 20 H 3.837898 3.379342 2.156182 1.108568 2.190399 21 H 3.004406 3.504667 3.274517 2.178935 1.110633 22 H 3.507995 3.006935 2.123966 1.110513 2.179254 23 H 3.380740 3.839585 3.312975 2.191199 1.109166 16 17 18 19 20 16 H 0.000000 17 H 2.509865 0.000000 18 H 4.287912 2.480850 0.000000 19 H 4.871896 4.287452 2.509210 0.000000 20 H 4.166017 4.918343 4.294896 2.465775 0.000000 21 H 2.579217 3.857920 4.531513 4.214400 2.901282 22 H 4.216031 4.535362 3.860046 2.579200 1.768030 23 H 2.465325 4.296091 4.920363 4.169062 2.317264 21 22 23 21 H 0.000000 22 H 2.281607 0.000000 23 H 1.768791 2.900216 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.360487 0.001622 0.364875 2 8 0 -1.704566 -1.164588 -0.204078 3 6 0 -0.643022 -0.691817 -1.005737 4 6 0 -0.641982 0.688262 -1.008019 5 1 0 -3.408001 0.001867 0.036681 6 1 0 -2.194576 0.004634 1.450017 7 1 0 -0.315124 -1.438277 -1.701507 8 1 0 -0.313505 1.433999 -1.704244 9 8 0 -1.701864 1.164698 -0.206073 10 6 0 1.126988 1.362928 0.112502 11 6 0 2.020907 0.714000 -0.699338 12 6 0 2.021052 -0.714954 -0.698009 13 6 0 1.127304 -1.363021 0.114725 14 6 0 0.692375 -0.769319 1.428963 15 6 0 0.693347 0.771298 1.428057 16 1 0 0.954187 2.435758 0.019899 17 1 0 2.592324 1.239183 -1.457983 18 1 0 2.593537 -1.241665 -1.454984 19 1 0 0.955262 -2.436136 0.023335 20 1 0 -0.307351 -1.156491 1.711044 21 1 0 1.392691 1.141540 2.207380 22 1 0 1.388515 -1.140061 2.210743 23 1 0 -0.305415 1.160772 1.712721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8959723 1.0939328 1.0182566 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2376133428 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002408 0.000611 0.000557 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.779504707936E-02 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9998 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 -0.000117932 0.000026599 -0.000492029 2 8 0.000420254 -0.000054739 0.000497356 3 6 0.001104433 -0.007443966 -0.017449797 4 6 0.001658944 0.004680980 -0.018234047 5 1 -0.000090732 -0.000010416 -0.000007429 6 1 0.000345987 0.000171952 -0.000236460 7 1 0.000093757 0.000086557 0.000013309 8 1 -0.000019726 0.000047721 -0.000019374 9 8 0.000161849 -0.000142774 0.000284360 10 6 -0.001607406 -0.004656051 0.018249080 11 6 -0.000025035 0.000266637 -0.000053363 12 6 -0.000095897 -0.000158054 0.000063344 13 6 -0.001512825 0.007211676 0.017396187 14 6 0.000003040 -0.000294131 -0.000163255 15 6 0.000132238 0.000196986 -0.000146720 16 1 -0.000034846 0.000063220 -0.000050200 17 1 -0.000025726 -0.000058210 0.000026362 18 1 0.000017641 0.000001970 -0.000019275 19 1 0.000009417 -0.000096878 -0.000005469 20 1 -0.000084241 0.000246580 -0.000024479 21 1 0.000062854 -0.000056001 0.000100662 22 1 -0.000009621 0.000054542 0.000128165 23 1 -0.000386429 -0.000084201 0.000143073 ------------------------------------------------------------------- Cartesian Forces: Max 0.018249080 RMS 0.004559018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017455450 RMS 0.002066931 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -1.66D-05 DEPred=-9.55D-06 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-02 DXNew= 2.9878D+00 1.3280D-01 Trust test= 1.74D+00 RLast= 4.43D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00154 0.00568 0.00682 0.01511 0.01657 Eigenvalues --- 0.01679 0.01919 0.02084 0.02100 0.02243 Eigenvalues --- 0.02454 0.02814 0.03146 0.03481 0.03726 Eigenvalues --- 0.04507 0.04945 0.05701 0.05760 0.06163 Eigenvalues --- 0.06246 0.06984 0.07615 0.07748 0.09559 Eigenvalues --- 0.10285 0.11479 0.13864 0.14250 0.14496 Eigenvalues --- 0.14978 0.15118 0.15682 0.15929 0.18090 Eigenvalues --- 0.18854 0.20340 0.21644 0.24918 0.28155 Eigenvalues --- 0.29229 0.30043 0.30261 0.31393 0.32464 Eigenvalues --- 0.32581 0.33934 0.34626 0.34995 0.35059 Eigenvalues --- 0.35076 0.36109 0.36734 0.37423 0.39506 Eigenvalues --- 0.42365 0.44763 0.46838 0.52540 0.52940 Eigenvalues --- 0.580491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.32411051D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.53950 -1.51182 -0.53752 0.92535 -0.41551 Iteration 1 RMS(Cart)= 0.00375146 RMS(Int)= 0.00004482 Iteration 2 RMS(Cart)= 0.00002085 RMS(Int)= 0.00003987 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003987 Iteration 1 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74758 -0.00014 0.00072 -0.00054 0.00018 2.74776 R2 2.07440 -0.00002 0.00047 0.00000 0.00048 2.07487 R3 2.07446 -0.00085 0.00036 -0.00035 0.00009 2.07455 R4 2.74662 -0.00021 -0.00140 0.00004 -0.00133 2.74529 R5 2.66782 -0.00018 0.00006 -0.00004 0.00006 2.66788 R6 4.47987 0.00135 -0.01175 -0.00460 -0.01643 4.46344 R7 2.60798 -0.00051 0.00026 -0.00069 -0.00039 2.60758 R8 2.02546 -0.00001 0.00106 -0.00019 0.00087 2.02633 R9 4.15740 0.01746 0.00000 0.00000 0.00000 4.15740 R10 2.02540 -0.00002 -0.00026 -0.00006 -0.00032 2.02508 R11 2.66810 -0.00035 0.00059 -0.00030 0.00029 2.66839 R12 4.15740 0.01706 0.00000 0.00000 0.00000 4.15740 R13 4.21481 0.00005 0.01877 0.01021 0.02901 4.24382 R14 4.48461 0.00206 -0.01439 -0.00505 -0.01953 4.46508 R15 2.59057 0.00015 -0.00016 0.00053 0.00037 2.59094 R16 2.84638 -0.00006 -0.00077 0.00031 -0.00046 2.84592 R17 2.06093 -0.00006 0.00019 0.00001 0.00019 2.06112 R18 2.70033 -0.00006 -0.00052 0.00059 0.00008 2.70041 R19 2.05092 0.00005 -0.00024 0.00024 0.00000 2.05092 R20 2.59059 0.00008 -0.00001 0.00008 0.00007 2.59066 R21 2.05118 -0.00001 -0.00038 0.00018 -0.00020 2.05098 R22 2.84645 -0.00014 -0.00046 0.00018 -0.00027 2.84618 R23 2.06104 -0.00009 0.00014 -0.00004 0.00010 2.06114 R24 2.91135 0.00018 -0.00002 -0.00020 -0.00024 2.91110 R25 2.09489 0.00083 -0.00030 -0.00004 -0.00040 2.09449 R26 2.09857 0.00014 0.00012 -0.00013 -0.00001 2.09856 R27 2.09879 0.00012 0.00005 0.00010 0.00015 2.09894 R28 2.09602 0.00086 0.00060 -0.00008 0.00051 2.09653 A1 1.88986 0.00008 0.00003 -0.00026 -0.00022 1.88964 A2 1.89741 0.00019 0.00075 -0.00041 0.00036 1.89777 A3 1.85845 0.00013 0.00064 0.00020 0.00079 1.85924 A4 2.02613 -0.00026 -0.00334 0.00038 -0.00294 2.02319 A5 1.89104 0.00006 0.00119 -0.00019 0.00100 1.89203 A6 1.89402 -0.00017 0.00103 0.00027 0.00130 1.89532 A7 1.86797 -0.00018 -0.00027 -0.00003 -0.00039 1.86758 A8 1.51780 -0.00031 0.00356 0.00207 0.00557 1.52337 A9 1.58521 0.00084 0.00196 0.00050 0.00248 1.58770 A10 1.91387 0.00008 0.00043 0.00013 0.00056 1.91444 A11 1.94489 -0.00020 0.00091 -0.00026 0.00065 1.94553 A12 2.33940 0.00025 -0.00087 0.00070 -0.00018 2.33922 A13 2.34212 0.00005 0.00060 0.00011 0.00073 2.34285 A14 1.91340 0.00017 -0.00043 0.00016 -0.00031 1.91309 A15 1.94361 -0.00009 0.00061 0.00028 0.00091 1.94451 A16 1.81921 0.00090 -0.00961 -0.00392 -0.01369 1.80553 A17 1.86843 -0.00014 0.00065 -0.00011 0.00048 1.86891 A18 1.51848 -0.00026 0.00598 0.00291 0.00888 1.52736 A19 1.58776 0.00101 0.00560 0.00022 0.00579 1.59354 A20 2.11652 -0.00002 0.00013 0.00036 0.00047 2.11699 A21 2.11612 -0.00001 -0.00093 0.00041 -0.00052 2.11560 A22 1.99867 0.00004 0.00067 -0.00008 0.00060 1.99927 A23 2.06336 0.00008 0.00032 -0.00010 0.00022 2.06358 A24 2.12730 -0.00007 -0.00040 0.00001 -0.00039 2.12692 A25 2.07659 -0.00001 0.00014 0.00012 0.00026 2.07685 A26 2.06374 0.00000 -0.00010 -0.00015 -0.00026 2.06348 A27 2.07677 0.00002 0.00022 0.00010 0.00032 2.07709 A28 2.12693 -0.00002 0.00013 -0.00025 -0.00012 2.12681 A29 2.11670 -0.00011 0.00031 0.00014 0.00046 2.11715 A30 2.11566 0.00006 -0.00070 0.00022 -0.00048 2.11517 A31 1.99915 0.00005 0.00047 -0.00015 0.00031 1.99946 A32 1.97518 0.00018 0.00033 0.00011 0.00043 1.97561 A33 1.92277 0.00065 -0.00061 -0.00039 -0.00097 1.92180 A34 1.87721 -0.00069 0.00074 -0.00016 0.00059 1.87779 A35 1.92834 -0.00050 0.00023 0.00022 0.00042 1.92875 A36 1.91120 0.00031 0.00090 -0.00033 0.00059 1.91178 A37 1.84376 0.00004 -0.00170 0.00057 -0.00114 1.84262 A38 1.97521 -0.00014 -0.00017 0.00001 -0.00015 1.97507 A39 1.87616 -0.00072 0.00008 0.00013 0.00025 1.87641 A40 1.92354 0.00143 0.00210 -0.00052 0.00151 1.92505 A41 1.91065 0.00056 0.00025 -0.00003 0.00017 1.91082 A42 1.92882 -0.00068 -0.00057 0.00019 -0.00035 1.92847 A43 1.84404 -0.00048 -0.00181 0.00023 -0.00154 1.84251 A44 1.90408 0.00293 0.00170 0.00090 0.00258 1.90666 A45 0.93628 -0.00055 0.00005 -0.00035 -0.00030 0.93598 A46 2.15371 0.00152 0.00210 0.00073 0.00286 2.15657 A47 1.89963 0.00229 -0.00131 0.00112 -0.00028 1.89934 D1 2.09680 -0.00059 -0.00932 -0.00474 -0.01404 2.08275 D2 -2.61674 0.00021 -0.00614 -0.00358 -0.00972 -2.62646 D3 -1.97097 -0.00073 -0.01297 -0.00472 -0.01762 -1.98860 D4 -0.40132 0.00007 -0.00979 -0.00355 -0.01330 -0.41462 D5 0.06653 -0.00076 -0.01103 -0.00449 -0.01550 0.05103 D6 1.63618 0.00003 -0.00786 -0.00333 -0.01117 1.62500 D7 1.57174 -0.00016 -0.00133 -0.00097 -0.00233 1.56941 D8 -2.57658 -0.00008 -0.00307 -0.00137 -0.00442 -2.58100 D9 -0.44285 -0.00032 -0.00306 -0.00114 -0.00415 -0.44700 D10 -0.06564 0.00078 0.01290 0.00425 0.01712 -0.04852 D11 -1.63814 -0.00020 0.00522 0.00311 0.00836 -1.62978 D12 -2.09512 0.00059 0.01196 0.00454 0.01648 -2.07865 D13 2.61556 -0.00039 0.00428 0.00341 0.00771 2.62328 D14 1.97412 0.00099 0.01464 0.00401 0.01861 1.99273 D15 0.40162 0.00001 0.00696 0.00288 0.00985 0.41147 D16 -0.04319 0.00046 0.00507 0.00311 0.00816 -0.03503 D17 -2.81725 0.00014 0.00439 0.00177 0.00612 -2.81113 D18 -1.56297 0.00053 0.00074 0.00079 0.00157 -1.56140 D19 1.94615 0.00020 0.00006 -0.00055 -0.00047 1.94569 D20 -1.83190 -0.00014 0.00046 -0.00020 0.00025 -1.83165 D21 0.03573 -0.00036 -0.00003 -0.00026 -0.00025 0.03548 D22 -2.65815 -0.00030 0.00104 -0.00201 -0.00097 -2.65912 D23 0.00154 0.00004 0.00324 -0.00043 0.00280 0.00435 D24 -0.00047 -0.00002 0.00261 -0.00059 0.00203 0.00156 D25 2.65922 0.00032 0.00481 0.00100 0.00581 2.66503 D26 0.04077 -0.00052 -0.01015 -0.00245 -0.01258 0.02819 D27 1.56204 -0.00048 -0.00217 0.00067 -0.00151 1.56053 D28 2.81751 -0.00025 -0.00841 -0.00129 -0.00969 2.80782 D29 -1.94440 -0.00021 -0.00043 0.00182 0.00138 -1.94302 D30 0.31414 0.00020 0.00290 0.00120 0.00405 0.31819 D31 -1.25164 -0.00153 0.00640 0.00039 0.00676 -1.24488 D32 -0.22851 -0.00001 -0.00266 -0.00101 -0.00372 -0.23223 D33 1.83275 0.00039 0.00092 -0.00084 0.00002 1.83277 D34 -2.09648 0.00018 -0.00311 -0.00090 -0.00400 -2.10047 D35 -0.03522 0.00058 0.00048 -0.00073 -0.00025 -0.03547 D36 0.55772 0.00002 0.00034 -0.00154 -0.00121 0.55651 D37 -2.77677 0.00002 0.00073 -0.00129 -0.00057 -2.77734 D38 -2.94302 0.00005 0.00003 0.00076 0.00078 -2.94223 D39 0.00568 0.00006 0.00042 0.00101 0.00143 0.00710 D40 -0.53290 0.00003 0.00035 0.00068 0.00103 -0.53187 D41 1.57902 0.00015 0.00061 0.00074 0.00133 1.58035 D42 -2.70261 -0.00008 -0.00039 0.00082 0.00043 -2.70218 D43 2.94528 0.00000 0.00094 -0.00157 -0.00063 2.94466 D44 -1.22598 0.00012 0.00120 -0.00151 -0.00033 -1.22631 D45 0.77557 -0.00011 0.00020 -0.00143 -0.00123 0.77435 D46 0.00017 0.00002 -0.00138 0.00153 0.00014 0.00031 D47 2.95567 0.00000 0.00007 -0.00026 -0.00020 2.95547 D48 -2.95425 0.00002 -0.00170 0.00129 -0.00041 -2.95466 D49 0.00125 0.00001 -0.00025 -0.00050 -0.00075 0.00049 D50 -0.55710 0.00001 0.00200 -0.00076 0.00123 -0.55587 D51 2.94286 0.00000 0.00166 -0.00143 0.00022 2.94308 D52 2.77622 0.00002 0.00049 0.00104 0.00153 2.77775 D53 -0.00701 0.00001 0.00015 0.00038 0.00052 -0.00649 D54 0.53039 0.00002 -0.00125 0.00005 -0.00119 0.52919 D55 2.69886 0.00000 -0.00117 0.00012 -0.00107 2.69778 D56 -1.58293 -0.00001 -0.00310 0.00051 -0.00260 -1.58554 D57 -2.94724 0.00003 -0.00116 0.00074 -0.00040 -2.94765 D58 -0.77878 0.00001 -0.00108 0.00081 -0.00028 -0.77906 D59 1.22262 0.00001 -0.00300 0.00120 -0.00181 1.22081 D60 0.00154 -0.00003 0.00016 0.00005 0.00021 0.00174 D61 -2.09077 0.00059 -0.00001 -0.00011 -0.00014 -2.09090 D62 2.16837 0.00123 0.00238 -0.00048 0.00182 2.17019 D63 -2.16389 -0.00063 0.00054 0.00031 0.00084 -2.16305 D64 2.02699 -0.00002 0.00037 0.00016 0.00049 2.02749 D65 0.00294 0.00063 0.00275 -0.00022 0.00245 0.00539 D66 2.09554 -0.00057 0.00194 -0.00031 0.00164 2.09718 D67 0.00323 0.00004 0.00178 -0.00047 0.00130 0.00453 D68 -2.02082 0.00069 0.00416 -0.00084 0.00326 -2.01756 D69 -0.75039 -0.00122 -0.00054 -0.00013 -0.00070 -0.75109 D70 1.44487 -0.00087 -0.00038 -0.00011 -0.00054 1.44432 D71 -2.77290 -0.00074 -0.00018 -0.00006 -0.00029 -2.77319 D72 1.76919 0.00149 -0.00043 0.00105 0.00044 1.76963 D73 0.75142 0.00086 0.00011 0.00083 0.00098 0.75239 D74 -0.42701 0.00111 -0.00134 0.00127 -0.00022 -0.42723 D75 -1.44478 0.00049 -0.00080 0.00106 0.00032 -1.44446 D76 -2.49218 0.00107 -0.00028 0.00108 0.00064 -2.49155 D77 2.77323 0.00045 0.00026 0.00086 0.00117 2.77440 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.021393 0.001800 NO RMS Displacement 0.003752 0.001200 NO Predicted change in Energy=-8.290778D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.283699 -0.312603 -0.267950 2 8 0 -5.120388 0.872552 -0.169866 3 6 0 -6.407907 0.438423 0.213486 4 6 0 -6.424249 -0.937821 0.312172 5 1 0 -3.918512 -0.391615 -1.300397 6 1 0 -3.512221 -0.265066 0.511623 7 1 0 -7.152516 1.178925 -0.003339 8 1 0 -7.183176 -1.686283 0.201618 9 8 0 -5.145600 -1.450447 0.002066 10 6 0 -6.618753 -1.459209 2.440627 11 6 0 -7.800064 -0.783919 2.608884 12 6 0 -7.784405 0.641372 2.507242 13 6 0 -6.589014 1.259757 2.246368 14 6 0 -5.286995 0.686183 2.740530 15 6 0 -5.304141 -0.850199 2.851628 16 1 0 -6.599130 -2.543478 2.324004 17 1 0 -8.755022 -1.298729 2.638988 18 1 0 -8.727735 1.176265 2.462960 19 1 0 -6.546226 2.316034 1.977875 20 1 0 -4.452916 1.019275 2.091056 21 1 0 -5.112686 -1.147623 3.904511 22 1 0 -5.082728 1.128435 3.738488 23 1 0 -4.474454 -1.291546 2.261981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454050 0.000000 3 C 2.303927 1.411784 0.000000 4 C 2.304212 2.282513 1.379874 0.000000 5 H 1.097976 2.078636 3.029504 3.029429 0.000000 6 H 1.097803 2.084419 2.994792 2.995378 1.861317 7 H 3.244193 2.061829 1.072287 2.260649 3.822007 8 H 3.242600 3.307678 2.261760 1.071628 3.819718 9 O 1.452746 2.329489 2.281654 1.412054 2.079250 10 C 3.755473 3.807478 2.933534 2.200000 4.735644 11 C 4.567618 4.200716 3.028226 2.681686 5.522936 12 C 4.568009 3.783826 2.682770 3.026914 5.523614 13 C 3.756140 2.853941 2.200000 2.932169 4.736893 14 C 3.324925 2.921112 2.775568 3.134910 4.400396 15 C 3.325970 3.482967 3.136660 2.776897 4.401088 16 H 4.129922 4.480550 3.658221 2.579959 4.995249 17 H 5.423602 5.080816 3.796011 3.313130 6.303447 18 H 5.424395 4.476268 3.314536 3.794904 6.304739 19 H 4.131888 2.954564 2.580237 3.657461 4.998331 20 H 2.714304 2.361952 2.772120 3.298608 3.711894 21 H 4.335195 4.547716 4.220996 3.830029 5.393392 22 H 4.332042 3.916903 3.828557 4.220040 5.390391 23 H 2.719424 3.318800 3.305656 2.780032 3.716111 6 7 8 9 10 6 H 0.000000 7 H 3.949942 0.000000 8 H 3.948654 2.872693 0.000000 9 O 2.081514 3.307770 2.060863 0.000000 10 C 3.846762 3.635606 2.320194 2.849007 0.000000 11 C 4.801386 3.331034 2.643812 3.779674 1.371066 12 C 4.801634 2.644100 3.330970 4.197012 2.403253 13 C 3.847217 2.320614 3.634995 3.803359 2.726060 14 C 3.003785 3.354367 3.958557 3.476257 2.542879 15 C 3.004826 3.960388 3.354454 2.916408 1.505995 16 H 4.243218 4.424822 2.362290 2.949384 1.090699 17 H 5.751617 3.960895 2.926034 4.472617 2.151451 18 H 5.752108 2.926424 3.961504 5.078121 3.375504 19 H 4.244663 2.363432 4.424854 4.477941 3.804190 20 H 2.242554 3.420500 4.283030 3.308053 3.309976 21 H 3.853841 4.984479 4.276506 3.914315 2.123271 22 H 3.849805 4.276428 4.984372 4.540422 3.277151 23 H 2.245731 4.290329 3.426089 2.362816 2.158251 11 12 13 14 15 11 C 0.000000 12 C 1.428997 0.000000 13 C 2.403055 1.370918 0.000000 14 C 2.914455 2.508683 1.506133 0.000000 15 C 2.508575 2.914635 2.543453 1.540489 0.000000 16 H 2.149289 3.403193 3.804041 3.510827 2.196037 17 H 1.085302 2.173349 3.375143 3.997174 3.486398 18 H 2.173520 1.085331 2.151282 3.486534 3.997326 19 H 3.402938 2.148909 1.090706 2.196297 3.511588 20 H 3.837064 3.378586 2.155196 1.108357 2.190431 21 H 3.005483 3.505845 3.274823 2.179010 1.110712 22 H 3.509560 3.008696 2.124279 1.110510 2.179572 23 H 3.381968 3.840847 3.313723 2.191037 1.109437 16 17 18 19 20 16 H 0.000000 17 H 2.509279 0.000000 18 H 4.287978 2.481396 0.000000 19 H 4.872110 4.287465 2.508657 0.000000 20 H 4.165779 4.917468 4.293838 2.465024 0.000000 21 H 2.579909 3.858884 4.532892 4.214723 2.901615 22 H 4.217011 4.537153 3.862037 2.579142 1.767091 23 H 2.466867 4.297144 4.921472 4.169843 2.317234 21 22 23 21 H 0.000000 22 H 2.282302 0.000000 23 H 1.768039 2.899375 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.363922 0.003330 0.358042 2 8 0 -1.702312 -1.165001 -0.200114 3 6 0 -0.642069 -0.694094 -1.004642 4 6 0 -0.640403 0.685766 -1.010591 5 1 0 -3.407508 0.003759 0.016752 6 1 0 -2.214724 0.007044 1.445653 7 1 0 -0.313375 -1.442733 -1.698399 8 1 0 -0.312347 1.429943 -1.708422 9 8 0 -1.696709 1.164476 -0.205017 10 6 0 1.127929 1.363009 0.109385 11 6 0 2.023000 0.710946 -0.698997 12 6 0 2.022488 -0.718040 -0.693498 13 6 0 1.126747 -1.363032 0.119551 14 6 0 0.688146 -0.764857 1.430373 15 6 0 0.690073 0.775622 1.425167 16 1 0 0.955793 2.435652 0.012272 17 1 0 2.596329 1.233905 -1.457738 18 1 0 2.595755 -1.247471 -1.447826 19 1 0 0.954673 -2.436423 0.030891 20 1 0 -0.312537 -1.150991 1.709636 21 1 0 1.387072 1.147824 2.205768 22 1 0 1.380304 -1.134444 2.216220 23 1 0 -0.309204 1.166240 1.707502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8974450 1.0946952 1.0184464 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2819399458 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001343 0.000772 0.000215 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.781633643680E-02 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9998 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 0.000368705 0.000351111 -0.000497080 2 8 0.000304706 -0.000163838 0.000347004 3 6 0.000863687 -0.007199476 -0.017541602 4 6 0.001857530 0.004766709 -0.018097593 5 1 -0.000163511 -0.000044467 -0.000020738 6 1 0.000128330 0.000132700 -0.000137864 7 1 0.000276791 -0.000061491 0.000026292 8 1 -0.000048561 0.000018865 0.000002292 9 8 -0.000005828 -0.000471613 -0.000046848 10 6 -0.001888483 -0.004613544 0.018165966 11 6 0.000180502 0.000121112 -0.000053280 12 6 0.000079366 -0.000194007 0.000006039 13 6 -0.001733949 0.007224224 0.017468867 14 6 0.000037803 -0.000151156 -0.000018690 15 6 0.000325856 0.000198602 0.000089551 16 1 -0.000000833 0.000110048 0.000011192 17 1 -0.000025265 -0.000029817 0.000015067 18 1 -0.000028841 0.000002357 0.000007801 19 1 0.000041954 -0.000114971 0.000005902 20 1 0.000082943 0.000221390 -0.000113429 21 1 -0.000000726 -0.000026805 0.000109174 22 1 -0.000084155 0.000006418 0.000164252 23 1 -0.000568019 -0.000082352 0.000107724 ------------------------------------------------------------------- Cartesian Forces: Max 0.018165966 RMS 0.004554163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017515335 RMS 0.002073940 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= -2.13D-05 DEPred=-8.29D-06 R= 2.57D+00 TightC=F SS= 1.41D+00 RLast= 6.90D-02 DXNew= 2.9878D+00 2.0689D-01 Trust test= 2.57D+00 RLast= 6.90D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00151 0.00331 0.00647 0.01510 0.01657 Eigenvalues --- 0.01674 0.01932 0.02078 0.02096 0.02249 Eigenvalues --- 0.02445 0.02460 0.03169 0.03557 0.03721 Eigenvalues --- 0.04504 0.04912 0.05656 0.05752 0.06120 Eigenvalues --- 0.06424 0.06984 0.07653 0.07827 0.09675 Eigenvalues --- 0.10249 0.11487 0.13739 0.14280 0.14504 Eigenvalues --- 0.14982 0.15147 0.15682 0.15913 0.18058 Eigenvalues --- 0.19278 0.20343 0.21703 0.24912 0.28230 Eigenvalues --- 0.29537 0.30116 0.30352 0.31525 0.32370 Eigenvalues --- 0.32557 0.33915 0.34683 0.34998 0.35061 Eigenvalues --- 0.35083 0.36630 0.37043 0.37423 0.39690 Eigenvalues --- 0.42400 0.45180 0.46977 0.51878 0.53278 Eigenvalues --- 0.583501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.33618100D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.33139 -1.60312 -0.23951 0.70382 -0.19259 Iteration 1 RMS(Cart)= 0.00497144 RMS(Int)= 0.00004411 Iteration 2 RMS(Cart)= 0.00003280 RMS(Int)= 0.00002881 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002881 Iteration 1 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74776 -0.00013 -0.00015 0.00005 -0.00009 2.74766 R2 2.07487 -0.00003 0.00014 0.00015 0.00028 2.07515 R3 2.07455 -0.00093 0.00021 -0.00060 -0.00032 2.07423 R4 2.74529 -0.00001 -0.00020 0.00034 0.00019 2.74548 R5 2.66788 -0.00018 0.00073 0.00001 0.00076 2.66865 R6 4.46344 0.00147 -0.01199 -0.00099 -0.01302 4.45042 R7 2.60758 -0.00044 -0.00092 0.00031 -0.00058 2.60700 R8 2.02633 -0.00024 0.00024 -0.00031 -0.00007 2.02626 R9 4.15740 0.01752 0.00000 0.00000 0.00000 4.15740 R10 2.02508 0.00002 -0.00024 0.00015 -0.00009 2.02499 R11 2.66839 -0.00032 0.00054 0.00002 0.00057 2.66896 R12 4.15740 0.01711 0.00000 0.00000 0.00000 4.15740 R13 4.24382 0.00008 0.02835 0.01043 0.03876 4.28258 R14 4.46508 0.00217 -0.01400 -0.00076 -0.01484 4.45024 R15 2.59094 -0.00011 0.00053 -0.00093 -0.00040 2.59054 R16 2.84592 -0.00005 0.00034 -0.00053 -0.00018 2.84574 R17 2.06112 -0.00011 -0.00022 -0.00015 -0.00037 2.06075 R18 2.70041 -0.00008 -0.00004 -0.00046 -0.00050 2.69991 R19 2.05092 0.00004 0.00035 -0.00023 0.00012 2.05104 R20 2.59066 -0.00001 0.00018 -0.00030 -0.00011 2.59055 R21 2.05098 0.00003 -0.00007 0.00002 -0.00005 2.05093 R22 2.84618 -0.00010 0.00030 -0.00012 0.00018 2.84636 R23 2.06114 -0.00011 -0.00040 0.00002 -0.00038 2.06075 R24 2.91110 0.00020 -0.00048 -0.00007 -0.00057 2.91053 R25 2.09449 0.00103 -0.00038 0.00027 -0.00012 2.09437 R26 2.09856 0.00013 0.00069 -0.00010 0.00059 2.09915 R27 2.09894 0.00011 0.00086 -0.00021 0.00066 2.09960 R28 2.09653 0.00082 -0.00034 -0.00027 -0.00064 2.09589 A1 1.88964 0.00007 -0.00020 0.00031 0.00012 1.88975 A2 1.89777 0.00021 -0.00051 0.00020 -0.00028 1.89749 A3 1.85924 0.00011 0.00049 -0.00018 0.00023 1.85948 A4 2.02319 -0.00017 -0.00054 0.00011 -0.00043 2.02276 A5 1.89203 0.00002 0.00045 -0.00064 -0.00017 1.89186 A6 1.89532 -0.00023 0.00039 0.00017 0.00058 1.89591 A7 1.86758 -0.00013 0.00002 0.00052 0.00045 1.86803 A8 1.52337 -0.00032 0.00944 0.00143 0.01087 1.53424 A9 1.58770 0.00084 0.00222 0.00055 0.00275 1.59044 A10 1.91444 0.00005 0.00024 -0.00046 -0.00023 1.91420 A11 1.94553 -0.00020 -0.00086 0.00016 -0.00070 1.94483 A12 2.33922 0.00029 0.00190 0.00025 0.00215 2.34137 A13 2.34285 0.00001 -0.00012 -0.00010 -0.00021 2.34264 A14 1.91309 0.00022 0.00016 0.00034 0.00047 1.91356 A15 1.94451 -0.00012 0.00071 -0.00007 0.00066 1.94517 A16 1.80553 0.00098 -0.01146 -0.00275 -0.01430 1.79123 A17 1.86891 -0.00021 0.00012 -0.00004 0.00002 1.86892 A18 1.52736 -0.00028 0.00795 0.00215 0.01009 1.53745 A19 1.59354 0.00094 0.00352 -0.00064 0.00285 1.59640 A20 2.11699 -0.00004 0.00023 -0.00019 0.00003 2.11702 A21 2.11560 0.00002 -0.00028 -0.00003 -0.00031 2.11528 A22 1.99927 0.00001 0.00088 -0.00041 0.00047 1.99974 A23 2.06358 0.00010 0.00059 -0.00024 0.00035 2.06393 A24 2.12692 -0.00006 -0.00078 0.00019 -0.00059 2.12633 A25 2.07685 -0.00004 0.00048 -0.00012 0.00036 2.07722 A26 2.06348 0.00004 -0.00011 0.00022 0.00011 2.06359 A27 2.07709 -0.00003 0.00037 -0.00027 0.00011 2.07720 A28 2.12681 -0.00001 -0.00028 0.00021 -0.00007 2.12674 A29 2.11715 -0.00014 0.00006 -0.00013 -0.00007 2.11708 A30 2.11517 0.00012 0.00009 0.00018 0.00027 2.11545 A31 1.99946 0.00002 0.00015 -0.00014 0.00001 1.99947 A32 1.97561 0.00012 0.00054 -0.00038 0.00014 1.97575 A33 1.92180 0.00068 -0.00095 0.00007 -0.00087 1.92093 A34 1.87779 -0.00068 -0.00068 0.00002 -0.00065 1.87714 A35 1.92875 -0.00052 0.00152 -0.00012 0.00138 1.93014 A36 1.91178 0.00029 -0.00023 -0.00018 -0.00040 1.91139 A37 1.84262 0.00009 -0.00032 0.00067 0.00035 1.84297 A38 1.97507 -0.00010 0.00010 0.00009 0.00019 1.97526 A39 1.87641 -0.00073 -0.00027 -0.00011 -0.00036 1.87605 A40 1.92505 0.00134 0.00016 -0.00071 -0.00058 1.92447 A41 1.91082 0.00055 -0.00039 0.00018 -0.00021 1.91061 A42 1.92847 -0.00065 0.00211 -0.00014 0.00197 1.93044 A43 1.84251 -0.00043 -0.00194 0.00073 -0.00117 1.84133 A44 1.90666 0.00293 0.00082 0.00004 0.00081 1.90747 A45 0.93598 -0.00055 -0.00101 -0.00097 -0.00204 0.93394 A46 2.15657 0.00154 0.00289 0.00093 0.00380 2.16037 A47 1.89934 0.00235 0.00000 0.00126 0.00126 1.90061 D1 2.08275 -0.00060 -0.01539 -0.00376 -0.01914 2.06361 D2 -2.62646 0.00018 -0.01018 -0.00277 -0.01296 -2.63942 D3 -1.98860 -0.00062 -0.01653 -0.00328 -0.01979 -2.00839 D4 -0.41462 0.00016 -0.01132 -0.00229 -0.01361 -0.42823 D5 0.05103 -0.00072 -0.01607 -0.00307 -0.01912 0.03191 D6 1.62500 0.00006 -0.01086 -0.00209 -0.01294 1.61206 D7 1.56941 -0.00021 -0.00464 -0.00199 -0.00664 1.56277 D8 -2.58100 -0.00006 -0.00568 -0.00135 -0.00701 -2.58801 D9 -0.44700 -0.00033 -0.00517 -0.00198 -0.00708 -0.45409 D10 -0.04852 0.00071 0.01637 0.00297 0.01931 -0.02922 D11 -1.62978 -0.00019 0.01024 0.00298 0.01323 -1.61656 D12 -2.07865 0.00056 0.01613 0.00302 0.01913 -2.05951 D13 2.62328 -0.00035 0.01000 0.00302 0.01306 2.63634 D14 1.99273 0.00091 0.01624 0.00319 0.01940 2.01213 D15 0.41147 0.00000 0.01011 0.00320 0.01332 0.42479 D16 -0.03503 0.00047 0.00990 0.00207 0.01197 -0.02306 D17 -2.81113 0.00012 0.00680 0.00212 0.00892 -2.80221 D18 -1.56140 0.00055 -0.00065 0.00041 -0.00024 -1.56163 D19 1.94569 0.00020 -0.00375 0.00045 -0.00329 1.94240 D20 -1.83165 -0.00015 0.00366 -0.00144 0.00219 -1.82946 D21 0.03548 -0.00032 0.00351 -0.00094 0.00261 0.03809 D22 -2.65912 -0.00031 -0.00180 -0.00067 -0.00246 -2.66159 D23 0.00435 -0.00002 0.00049 -0.00021 0.00028 0.00463 D24 0.00156 -0.00003 0.00128 -0.00082 0.00047 0.00203 D25 2.66503 0.00027 0.00357 -0.00036 0.00321 2.66824 D26 0.02819 -0.00044 -0.01070 -0.00176 -0.01243 0.01576 D27 1.56053 -0.00046 -0.00129 0.00030 -0.00100 1.55953 D28 2.80782 -0.00020 -0.00918 -0.00145 -0.01060 2.79722 D29 -1.94302 -0.00022 0.00023 0.00061 0.00083 -1.94219 D30 0.31819 0.00022 0.00479 0.00168 0.00644 0.32463 D31 -1.24488 -0.00158 0.00760 0.00124 0.00886 -1.23602 D32 -0.23223 0.00000 -0.00403 -0.00124 -0.00528 -0.23750 D33 1.83277 0.00038 -0.00041 -0.00089 -0.00136 1.83141 D34 -2.10047 0.00025 -0.00411 -0.00124 -0.00534 -2.10581 D35 -0.03547 0.00064 -0.00049 -0.00090 -0.00142 -0.03689 D36 0.55651 0.00003 -0.00191 0.00157 -0.00034 0.55617 D37 -2.77734 0.00003 -0.00008 0.00049 0.00041 -2.77692 D38 -2.94223 0.00001 0.00106 -0.00067 0.00039 -2.94184 D39 0.00710 0.00002 0.00289 -0.00174 0.00115 0.00825 D40 -0.53187 0.00000 0.00266 -0.00128 0.00137 -0.53050 D41 1.58035 0.00012 0.00204 -0.00106 0.00098 1.58133 D42 -2.70218 -0.00010 -0.00031 -0.00061 -0.00091 -2.70309 D43 2.94466 0.00001 0.00009 0.00075 0.00083 2.94549 D44 -1.22631 0.00013 -0.00053 0.00097 0.00043 -1.22587 D45 0.77435 -0.00009 -0.00288 0.00141 -0.00145 0.77289 D46 0.00031 0.00002 0.00007 -0.00100 -0.00094 -0.00062 D47 2.95547 0.00002 -0.00007 0.00000 -0.00008 2.95540 D48 -2.95466 0.00002 -0.00157 0.00000 -0.00156 -2.95623 D49 0.00049 0.00001 -0.00170 0.00100 -0.00070 -0.00021 D50 -0.55587 0.00000 0.00105 0.00022 0.00126 -0.55461 D51 2.94308 -0.00001 0.00002 0.00054 0.00055 2.94363 D52 2.77775 0.00001 0.00111 -0.00076 0.00035 2.77810 D53 -0.00649 0.00000 0.00009 -0.00044 -0.00036 -0.00684 D54 0.52919 -0.00002 -0.00013 -0.00007 -0.00020 0.52899 D55 2.69778 -0.00008 0.00152 -0.00045 0.00105 2.69883 D56 -1.58554 0.00001 0.00028 0.00039 0.00066 -1.58487 D57 -2.94765 0.00002 0.00082 -0.00031 0.00052 -2.94713 D58 -0.77906 -0.00005 0.00248 -0.00069 0.00177 -0.77729 D59 1.22081 0.00004 0.00123 0.00015 0.00138 1.22219 D60 0.00174 -0.00001 -0.00141 0.00040 -0.00101 0.00073 D61 -2.09090 0.00061 -0.00086 0.00035 -0.00053 -2.09144 D62 2.17019 0.00118 0.00050 -0.00057 -0.00011 2.17007 D63 -2.16305 -0.00060 -0.00172 0.00068 -0.00104 -2.16409 D64 2.02749 0.00002 -0.00117 0.00063 -0.00056 2.02693 D65 0.00539 0.00059 0.00019 -0.00029 -0.00014 0.00525 D66 2.09718 -0.00058 -0.00208 0.00004 -0.00203 2.09516 D67 0.00453 0.00003 -0.00153 -0.00001 -0.00155 0.00298 D68 -2.01756 0.00061 -0.00017 -0.00093 -0.00113 -2.01869 D69 -0.75109 -0.00116 -0.00387 0.00082 -0.00306 -0.75415 D70 1.44432 -0.00088 -0.00278 0.00029 -0.00251 1.44181 D71 -2.77319 -0.00075 -0.00244 0.00040 -0.00206 -2.77525 D72 1.76963 0.00153 0.00100 -0.00038 0.00051 1.77014 D73 0.75239 0.00086 0.00216 0.00008 0.00228 0.75467 D74 -0.42723 0.00115 -0.00076 0.00012 -0.00075 -0.42798 D75 -1.44446 0.00049 0.00039 0.00058 0.00102 -1.44344 D76 -2.49155 0.00109 -0.00029 -0.00045 -0.00084 -2.49238 D77 2.77440 0.00042 0.00086 0.00001 0.00093 2.77534 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.030789 0.001800 NO RMS Displacement 0.004972 0.001200 NO Predicted change in Energy=-5.594433D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.281681 -0.313451 -0.272519 2 8 0 -5.115357 0.872692 -0.162210 3 6 0 -6.405002 0.438194 0.215014 4 6 0 -6.421264 -0.937761 0.313447 5 1 0 -3.931502 -0.392930 -1.310274 6 1 0 -3.498740 -0.266369 0.495329 7 1 0 -7.147730 1.180220 -0.002874 8 1 0 -7.179879 -1.686183 0.200964 9 8 0 -5.140789 -1.450540 0.009829 10 6 0 -6.620249 -1.459005 2.441523 11 6 0 -7.801434 -0.783729 2.609009 12 6 0 -7.786214 0.641261 2.506818 13 6 0 -6.590857 1.260122 2.247227 14 6 0 -5.289003 0.686427 2.741971 15 6 0 -5.305800 -0.849714 2.852280 16 1 0 -6.600967 -2.543102 2.325097 17 1 0 -8.756106 -1.299175 2.639616 18 1 0 -8.729626 1.175908 2.461922 19 1 0 -6.547930 2.316225 1.978898 20 1 0 -4.455039 1.021506 2.093482 21 1 0 -5.114326 -1.147485 3.905429 22 1 0 -5.086471 1.127988 3.740933 23 1 0 -4.476571 -1.292415 2.263642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454001 0.000000 3 C 2.304593 1.412187 0.000000 4 C 2.304545 2.282407 1.379567 0.000000 5 H 1.098125 2.078788 3.022494 3.021956 0.000000 6 H 1.097636 2.084051 3.003556 3.004163 1.861049 7 H 3.243146 2.061674 1.072251 2.261339 3.811589 8 H 3.241624 3.307868 2.261329 1.071581 3.808976 9 O 1.452845 2.329732 2.282028 1.412353 2.079324 10 C 3.761278 3.805383 2.933094 2.200000 4.737284 11 C 4.573075 4.199809 3.028916 2.682947 5.521763 12 C 4.573613 3.782956 2.683533 3.027751 5.522549 13 C 3.762651 2.851770 2.200000 2.932398 4.739257 14 C 3.331906 2.915324 2.773551 3.133325 4.407778 15 C 3.331780 3.477083 3.134027 2.774470 4.407289 16 H 4.134977 4.478994 3.657729 2.579952 4.996519 17 H 5.428872 5.081564 3.798004 3.315595 6.300770 18 H 5.429509 4.476712 3.316126 3.796324 6.301801 19 H 4.137627 2.953032 2.580450 3.657622 5.000387 20 H 2.722154 2.355061 2.769703 3.297468 3.722938 21 H 4.340985 4.541674 4.218932 3.828108 5.401109 22 H 4.339727 3.911590 3.827068 4.218608 5.400170 23 H 2.725520 3.313683 3.303140 2.776845 3.725459 6 7 8 9 10 6 H 0.000000 7 H 3.956761 0.000000 8 H 3.956426 2.873822 0.000000 9 O 2.081898 3.308908 2.061540 0.000000 10 C 3.867023 3.635770 2.320539 2.846403 0.000000 11 C 4.821667 3.332620 2.645644 3.778810 1.370857 12 C 4.822065 2.645127 3.331906 4.196291 2.403093 13 C 3.867882 2.319363 3.635224 3.802149 2.726219 14 C 3.026592 3.351547 3.957449 3.471771 2.542707 15 C 3.026710 3.957934 3.352808 2.909939 1.505899 16 H 4.260913 4.425102 2.362496 2.947249 1.090501 17 H 5.771009 3.964470 2.929383 4.473164 2.150970 18 H 5.771466 2.928760 3.962980 5.078458 3.375301 19 H 4.262433 2.361713 4.424893 4.477254 3.804158 20 H 2.264337 3.416209 4.282284 3.304977 3.310922 21 H 3.874953 4.982748 4.275484 3.907460 2.123174 22 H 3.872862 4.274062 4.983302 4.535735 3.276198 23 H 2.266242 4.287903 3.423092 2.354965 2.157486 11 12 13 14 15 11 C 0.000000 12 C 1.428730 0.000000 13 C 2.402854 1.370860 0.000000 14 C 2.913991 2.508665 1.506228 0.000000 15 C 2.508331 2.914585 2.543398 1.540188 0.000000 16 H 2.148749 3.402646 3.804035 3.510682 2.196120 17 H 1.085366 2.173388 3.375244 3.996735 3.485950 18 H 2.173327 1.085306 2.151166 3.486532 3.997263 19 H 3.402650 2.148849 1.090503 2.196229 3.511247 20 H 3.837056 3.378189 2.154599 1.108293 2.191127 21 H 3.005590 3.506381 3.275111 2.178848 1.111059 22 H 3.508124 3.008082 2.124099 1.110820 2.179247 23 H 3.381235 3.840830 3.314502 2.191954 1.109098 16 17 18 19 20 16 H 0.000000 17 H 2.508167 0.000000 18 H 4.287301 2.481595 0.000000 19 H 4.871933 4.287622 2.508671 0.000000 20 H 4.167144 4.917621 4.293213 2.463660 0.000000 21 H 2.579787 3.858478 4.533460 4.214739 2.902126 22 H 4.216064 4.535443 3.861443 2.579252 1.767524 23 H 2.465979 4.296023 4.921423 4.170599 2.320270 21 22 23 21 H 0.000000 22 H 2.281580 0.000000 23 H 1.767258 2.900469 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.370209 0.002903 0.350767 2 8 0 -1.699265 -1.165183 -0.196526 3 6 0 -0.641161 -0.693787 -1.004284 4 6 0 -0.640153 0.685768 -1.009943 5 1 0 -3.408177 0.003289 -0.007702 6 1 0 -2.239427 0.005876 1.440580 7 1 0 -0.312761 -1.443748 -1.696696 8 1 0 -0.312679 1.430052 -1.707859 9 8 0 -1.694190 1.164540 -0.200917 10 6 0 1.128213 1.363140 0.109902 11 6 0 2.024387 0.711534 -0.697271 12 6 0 2.024137 -0.717189 -0.692847 13 6 0 1.128074 -1.363063 0.119048 14 6 0 0.687270 -0.765213 1.429387 15 6 0 0.687894 0.774966 1.424399 16 1 0 0.956300 2.435600 0.012593 17 1 0 2.599216 1.235547 -1.454240 18 1 0 2.598598 -1.246035 -1.446641 19 1 0 0.956551 -2.436302 0.029969 20 1 0 -0.312863 -1.153650 1.707173 21 1 0 1.383420 1.147547 2.206627 22 1 0 1.379813 -1.134013 2.215703 23 1 0 -0.311068 1.166618 1.705081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8994184 1.0946198 1.0177833 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2837270883 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000159 0.000473 -0.000122 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.783454298136E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9998 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 0.000319258 0.000361825 -0.000253525 2 8 0.000149909 -0.000166476 0.000098860 3 6 0.001245357 -0.007051418 -0.017623968 4 6 0.001917079 0.004684329 -0.018078421 5 1 -0.000113221 -0.000035705 -0.000009327 6 1 0.000040275 0.000083270 -0.000080642 7 1 0.000204911 -0.000143296 0.000018504 8 1 -0.000033223 -0.000021373 0.000038142 9 8 -0.000161273 -0.000378170 -0.000288100 10 6 -0.001829728 -0.004605036 0.018175310 11 6 -0.000049155 -0.000102323 -0.000039910 12 6 0.000074477 0.000076529 0.000023537 13 6 -0.001740595 0.007103615 0.017543910 14 6 -0.000007278 0.000064874 0.000156651 15 6 0.000322457 0.000008880 0.000457910 16 1 0.000042216 0.000001123 0.000014286 17 1 -0.000047939 0.000015181 -0.000015286 18 1 -0.000053419 0.000010294 -0.000006006 19 1 0.000032162 -0.000027399 -0.000010740 20 1 0.000167408 0.000099244 -0.000118866 21 1 -0.000035378 0.000026880 0.000015658 22 1 -0.000054838 -0.000029849 0.000038833 23 1 -0.000389461 0.000025001 -0.000056810 ------------------------------------------------------------------- Cartesian Forces: Max 0.018175310 RMS 0.004555295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017594705 RMS 0.002082580 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 DE= -1.82D-05 DEPred=-5.59D-06 R= 3.25D+00 TightC=F SS= 1.41D+00 RLast= 8.11D-02 DXNew= 2.9878D+00 2.4319D-01 Trust test= 3.25D+00 RLast= 8.11D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00151 0.00263 0.00649 0.01504 0.01648 Eigenvalues --- 0.01671 0.01923 0.02069 0.02093 0.02232 Eigenvalues --- 0.02264 0.02455 0.03171 0.03612 0.03724 Eigenvalues --- 0.04536 0.04912 0.05450 0.05755 0.06084 Eigenvalues --- 0.06432 0.06899 0.07522 0.07725 0.09728 Eigenvalues --- 0.09754 0.11328 0.13586 0.14290 0.14444 Eigenvalues --- 0.14940 0.15204 0.15692 0.15936 0.18039 Eigenvalues --- 0.19017 0.20251 0.21665 0.24974 0.28313 Eigenvalues --- 0.29001 0.30283 0.30440 0.31585 0.32215 Eigenvalues --- 0.32545 0.33845 0.34755 0.35001 0.35039 Eigenvalues --- 0.35085 0.36058 0.36945 0.37423 0.39521 Eigenvalues --- 0.42472 0.45708 0.45862 0.51478 0.53018 Eigenvalues --- 0.582681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.25728037D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.52277 -0.40760 -0.60928 0.53054 -0.03643 Iteration 1 RMS(Cart)= 0.00330596 RMS(Int)= 0.00001582 Iteration 2 RMS(Cart)= 0.00001194 RMS(Int)= 0.00001017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001017 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74766 -0.00019 -0.00032 -0.00028 -0.00059 2.74707 R2 2.07515 -0.00002 -0.00007 0.00006 -0.00001 2.07514 R3 2.07423 -0.00095 -0.00021 -0.00023 -0.00044 2.07379 R4 2.74548 -0.00005 0.00053 0.00023 0.00075 2.74622 R5 2.66865 -0.00033 0.00058 0.00002 0.00061 2.66926 R6 4.45042 0.00154 -0.00317 0.00017 -0.00300 4.44742 R7 2.60700 -0.00035 -0.00043 -0.00010 -0.00053 2.60648 R8 2.02626 -0.00024 -0.00032 -0.00016 -0.00048 2.02578 R9 4.15740 0.01759 0.00000 0.00000 0.00000 4.15740 R10 2.02499 0.00003 0.00003 0.00009 0.00012 2.02511 R11 2.66896 -0.00044 0.00023 -0.00028 -0.00005 2.66891 R12 4.15740 0.01718 0.00000 0.00000 0.00000 4.15740 R13 4.28258 0.00001 0.01606 0.00814 0.02421 4.30679 R14 4.45024 0.00223 -0.00331 0.00063 -0.00267 4.44756 R15 2.59054 0.00012 -0.00017 0.00032 0.00015 2.59069 R16 2.84574 0.00004 0.00015 0.00054 0.00068 2.84642 R17 2.06075 0.00000 -0.00035 0.00023 -0.00012 2.06063 R18 2.69991 0.00018 -0.00037 0.00062 0.00026 2.70017 R19 2.05104 0.00003 0.00018 -0.00001 0.00017 2.05122 R20 2.59055 0.00003 -0.00005 -0.00001 -0.00006 2.59049 R21 2.05093 0.00005 0.00004 0.00008 0.00013 2.05106 R22 2.84636 -0.00008 0.00022 0.00018 0.00040 2.84676 R23 2.06075 -0.00002 -0.00036 0.00016 -0.00020 2.06055 R24 2.91053 0.00027 -0.00063 0.00051 -0.00013 2.91040 R25 2.09437 0.00109 -0.00012 0.00031 0.00019 2.09456 R26 2.09915 0.00001 0.00046 -0.00020 0.00026 2.09941 R27 2.09960 0.00000 0.00050 -0.00023 0.00026 2.09986 R28 2.09589 0.00096 -0.00072 0.00039 -0.00033 2.09556 A1 1.88975 0.00003 0.00014 0.00009 0.00023 1.88998 A2 1.89749 0.00024 -0.00060 0.00000 -0.00056 1.89693 A3 1.85948 0.00015 0.00004 -0.00008 -0.00006 1.85942 A4 2.02276 -0.00017 0.00098 -0.00004 0.00093 2.02369 A5 1.89186 0.00002 -0.00043 -0.00034 -0.00075 1.89111 A6 1.89591 -0.00023 -0.00019 0.00036 0.00014 1.89605 A7 1.86803 -0.00018 0.00035 -0.00002 0.00030 1.86833 A8 1.53424 -0.00036 0.00657 0.00093 0.00752 1.54175 A9 1.59044 0.00080 0.00107 -0.00016 0.00090 1.59134 A10 1.91420 0.00010 -0.00031 0.00016 -0.00015 1.91405 A11 1.94483 -0.00013 -0.00090 0.00018 -0.00073 1.94410 A12 2.34137 0.00016 0.00196 -0.00029 0.00167 2.34304 A13 2.34264 0.00006 -0.00036 0.00004 -0.00031 2.34233 A14 1.91356 0.00017 0.00047 -0.00015 0.00030 1.91387 A15 1.94517 -0.00012 0.00025 -0.00020 0.00005 1.94523 A16 1.79123 0.00100 -0.00497 -0.00191 -0.00690 1.78433 A17 1.86892 -0.00021 -0.00024 0.00014 -0.00008 1.86884 A18 1.53745 -0.00030 0.00371 0.00147 0.00517 1.54262 A19 1.59640 0.00092 -0.00007 -0.00136 -0.00143 1.59496 A20 2.11702 -0.00001 -0.00001 0.00023 0.00022 2.11724 A21 2.11528 0.00006 0.00006 0.00017 0.00024 2.11552 A22 1.99974 -0.00004 0.00025 -0.00032 -0.00007 1.99967 A23 2.06393 0.00001 0.00013 0.00000 0.00014 2.06407 A24 2.12633 0.00003 -0.00037 0.00035 -0.00002 2.12631 A25 2.07722 -0.00004 0.00024 -0.00025 0.00000 2.07721 A26 2.06359 0.00003 0.00001 0.00011 0.00011 2.06371 A27 2.07720 -0.00003 0.00005 -0.00009 -0.00003 2.07716 A28 2.12674 0.00000 -0.00010 0.00002 -0.00008 2.12666 A29 2.11708 -0.00006 -0.00019 0.00027 0.00007 2.11715 A30 2.11545 0.00007 0.00041 -0.00008 0.00033 2.11578 A31 1.99947 0.00000 -0.00008 -0.00009 -0.00017 1.99930 A32 1.97575 0.00012 0.00001 0.00007 0.00009 1.97584 A33 1.92093 0.00068 -0.00035 0.00008 -0.00025 1.92068 A34 1.87714 -0.00065 -0.00074 0.00010 -0.00063 1.87650 A35 1.93014 -0.00054 0.00099 -0.00019 0.00078 1.93092 A36 1.91139 0.00029 -0.00050 0.00001 -0.00049 1.91090 A37 1.84297 0.00009 0.00057 -0.00008 0.00050 1.84346 A38 1.97526 -0.00009 0.00012 0.00001 0.00014 1.97539 A39 1.87605 -0.00072 -0.00029 0.00027 -0.00001 1.87604 A40 1.92447 0.00134 -0.00096 -0.00022 -0.00118 1.92329 A41 1.91061 0.00055 -0.00021 0.00008 -0.00013 1.91047 A42 1.93044 -0.00072 0.00176 -0.00070 0.00105 1.93149 A43 1.84133 -0.00038 -0.00052 0.00063 0.00012 1.84145 A44 1.90747 0.00295 -0.00047 0.00007 -0.00041 1.90706 A45 0.93394 -0.00055 -0.00132 -0.00081 -0.00213 0.93181 A46 2.16037 0.00157 0.00208 0.00099 0.00305 2.16341 A47 1.90061 0.00235 0.00096 0.00100 0.00196 1.90256 D1 2.06361 -0.00054 -0.00893 -0.00207 -0.01100 2.05261 D2 -2.63942 0.00019 -0.00582 -0.00195 -0.00776 -2.64719 D3 -2.00839 -0.00058 -0.00801 -0.00206 -0.01005 -2.01844 D4 -0.42823 0.00016 -0.00490 -0.00194 -0.00682 -0.43505 D5 0.03191 -0.00065 -0.00852 -0.00168 -0.01020 0.02170 D6 1.61206 0.00008 -0.00541 -0.00156 -0.00697 1.60509 D7 1.56277 -0.00016 -0.00423 -0.00114 -0.00536 1.55742 D8 -2.58801 -0.00005 -0.00382 -0.00105 -0.00484 -2.59285 D9 -0.45409 -0.00034 -0.00385 -0.00124 -0.00506 -0.45915 D10 -0.02922 0.00063 0.00790 0.00100 0.00889 -0.02033 D11 -1.61656 -0.00025 0.00682 0.00198 0.00880 -1.60775 D12 -2.05951 0.00051 0.00792 0.00110 0.00903 -2.05048 D13 2.63634 -0.00037 0.00684 0.00208 0.00894 2.64528 D14 2.01213 0.00087 0.00712 0.00114 0.00827 2.02040 D15 0.42479 -0.00001 0.00604 0.00212 0.00818 0.43298 D16 -0.02306 0.00044 0.00606 0.00177 0.00784 -0.01522 D17 -2.80221 0.00013 0.00403 0.00175 0.00579 -2.79641 D18 -1.56163 0.00057 -0.00113 0.00084 -0.00030 -1.56193 D19 1.94240 0.00027 -0.00317 0.00083 -0.00235 1.94006 D20 -1.82946 -0.00017 0.00238 -0.00124 0.00114 -1.82832 D21 0.03809 -0.00039 0.00273 -0.00124 0.00150 0.03959 D22 -2.66159 -0.00031 -0.00219 -0.00025 -0.00245 -2.66403 D23 0.00463 -0.00003 -0.00110 -0.00116 -0.00226 0.00237 D24 0.00203 -0.00001 -0.00059 -0.00005 -0.00063 0.00139 D25 2.66824 0.00027 0.00051 -0.00096 -0.00044 2.66779 D26 0.01576 -0.00038 -0.00436 0.00007 -0.00428 0.01148 D27 1.55953 -0.00042 -0.00049 0.00119 0.00069 1.56021 D28 2.79722 -0.00014 -0.00373 -0.00055 -0.00427 2.79296 D29 -1.94219 -0.00018 0.00014 0.00057 0.00070 -1.94149 D30 0.32463 0.00022 0.00332 0.00100 0.00431 0.32894 D31 -1.23602 -0.00155 0.00439 0.00088 0.00526 -1.23076 D32 -0.23750 0.00000 -0.00255 -0.00076 -0.00331 -0.24082 D33 1.83141 0.00042 -0.00059 -0.00017 -0.00078 1.83063 D34 -2.10581 0.00024 -0.00243 -0.00096 -0.00335 -2.10916 D35 -0.03689 0.00066 -0.00046 -0.00037 -0.00082 -0.03771 D36 0.55617 0.00000 -0.00017 -0.00112 -0.00129 0.55488 D37 -2.77692 0.00000 -0.00010 -0.00050 -0.00060 -2.77752 D38 -2.94184 0.00000 0.00089 -0.00091 -0.00001 -2.94185 D39 0.00825 0.00000 0.00096 -0.00028 0.00068 0.00893 D40 -0.53050 -0.00001 0.00097 0.00071 0.00168 -0.52882 D41 1.58133 0.00013 0.00058 0.00101 0.00159 1.58291 D42 -2.70309 -0.00003 -0.00069 0.00179 0.00111 -2.70198 D43 2.94549 -0.00003 0.00001 0.00043 0.00043 2.94592 D44 -1.22587 0.00011 -0.00038 0.00072 0.00034 -1.22553 D45 0.77289 -0.00005 -0.00165 0.00151 -0.00014 0.77276 D46 -0.00062 0.00003 -0.00032 0.00055 0.00022 -0.00040 D47 2.95540 0.00001 -0.00059 0.00079 0.00019 2.95559 D48 -2.95623 0.00003 -0.00032 -0.00012 -0.00044 -2.95667 D49 -0.00021 0.00000 -0.00059 0.00011 -0.00047 -0.00068 D50 -0.55461 -0.00001 0.00001 0.00031 0.00031 -0.55430 D51 2.94363 -0.00003 -0.00044 0.00001 -0.00043 2.94320 D52 2.77810 0.00002 0.00026 0.00008 0.00034 2.77844 D53 -0.00684 0.00000 -0.00018 -0.00022 -0.00040 -0.00724 D54 0.52899 -0.00001 0.00079 -0.00065 0.00015 0.52914 D55 2.69883 -0.00010 0.00183 -0.00078 0.00104 2.69988 D56 -1.58487 0.00000 0.00192 -0.00077 0.00115 -1.58373 D57 -2.94713 0.00003 0.00131 -0.00037 0.00094 -2.94620 D58 -0.77729 -0.00007 0.00234 -0.00051 0.00183 -0.77546 D59 1.22219 0.00004 0.00243 -0.00050 0.00193 1.22412 D60 0.00073 0.00001 -0.00118 0.00016 -0.00102 -0.00029 D61 -2.09144 0.00060 -0.00075 -0.00025 -0.00100 -2.09244 D62 2.17007 0.00116 -0.00101 -0.00067 -0.00167 2.16840 D63 -2.16409 -0.00056 -0.00149 0.00014 -0.00135 -2.16544 D64 2.02693 0.00003 -0.00106 -0.00027 -0.00133 2.02560 D65 0.00525 0.00059 -0.00131 -0.00068 -0.00200 0.00325 D66 2.09516 -0.00053 -0.00246 0.00034 -0.00212 2.09304 D67 0.00298 0.00006 -0.00202 -0.00007 -0.00209 0.00089 D68 -2.01869 0.00061 -0.00228 -0.00048 -0.00276 -2.02145 D69 -0.75415 -0.00111 -0.00252 0.00072 -0.00180 -0.75594 D70 1.44181 -0.00085 -0.00205 0.00074 -0.00131 1.44050 D71 -2.77525 -0.00073 -0.00180 0.00060 -0.00120 -2.77645 D72 1.77014 0.00150 -0.00002 -0.00044 -0.00047 1.76967 D73 0.75467 0.00084 0.00104 -0.00003 0.00101 0.75568 D74 -0.42798 0.00116 -0.00075 0.00021 -0.00054 -0.42852 D75 -1.44344 0.00049 0.00032 0.00063 0.00094 -1.44250 D76 -2.49238 0.00110 -0.00111 0.00011 -0.00100 -2.49338 D77 2.77534 0.00044 -0.00005 0.00053 0.00048 2.77582 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.020846 0.001800 NO RMS Displacement 0.003306 0.001200 NO Predicted change in Energy=-4.156542D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.280575 -0.313843 -0.277018 2 8 0 -5.112165 0.872563 -0.158225 3 6 0 -6.402843 0.437774 0.216330 4 6 0 -6.418820 -0.937889 0.314963 5 1 0 -3.939892 -0.393035 -1.317944 6 1 0 -3.491541 -0.267812 0.484298 7 1 0 -7.144252 1.180699 -0.001742 8 1 0 -7.177591 -1.686278 0.202707 9 8 0 -5.138429 -1.450850 0.011432 10 6 0 -6.621112 -1.459122 2.442731 11 6 0 -7.802578 -0.783750 2.608474 12 6 0 -7.787356 0.641369 2.506172 13 6 0 -6.591841 1.260435 2.247957 14 6 0 -5.290184 0.686817 2.743957 15 6 0 -5.306589 -0.849292 2.853777 16 1 0 -6.601443 -2.543165 2.326449 17 1 0 -8.757325 -1.299286 2.638410 18 1 0 -8.730836 1.175934 2.460081 19 1 0 -6.548483 2.316310 1.979229 20 1 0 -4.455605 1.023239 2.096785 21 1 0 -5.115058 -1.147238 3.907013 22 1 0 -5.089917 1.127725 3.743817 23 1 0 -4.478101 -1.292621 2.264902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453689 0.000000 3 C 2.304852 1.412510 0.000000 4 C 2.304771 2.282322 1.379287 0.000000 5 H 1.098118 2.078679 3.018339 3.018002 0.000000 6 H 1.097404 2.083198 3.007547 3.007764 1.861391 7 H 3.241925 2.061265 1.071998 2.261630 3.804858 8 H 3.241360 3.308160 2.260977 1.071644 3.803623 9 O 1.453239 2.329747 2.282022 1.412324 2.079112 10 C 3.766539 3.805082 2.933039 2.200001 4.740059 11 C 4.577268 4.199561 3.028816 2.683046 5.521753 12 C 4.577783 3.782739 2.683599 3.027928 5.522394 13 C 3.767731 2.851245 2.200000 2.932411 4.741566 14 C 3.338700 2.913563 2.772891 3.132651 4.414568 15 C 3.337857 3.474872 3.132800 2.773172 4.413535 16 H 4.139366 4.478700 3.657600 2.579988 4.998852 17 H 5.432506 5.081859 3.798346 3.316267 6.299341 18 H 5.432860 4.476867 3.316451 3.796735 6.299863 19 H 4.141469 2.952309 2.580295 3.657377 5.001664 20 H 2.730085 2.353475 2.769588 3.297746 3.732582 21 H 4.347071 4.539357 4.218031 3.827067 5.408328 22 H 4.347444 3.910439 3.826613 4.217794 5.408946 23 H 2.731003 3.310830 3.300840 2.773894 3.733056 6 7 8 9 10 6 H 0.000000 7 H 3.959383 0.000000 8 H 3.959584 2.874451 0.000000 9 O 2.082168 3.308858 2.061599 0.000000 10 C 3.879291 3.635626 2.319262 2.847741 0.000000 11 C 4.833566 3.332518 2.644406 3.779859 1.370934 12 C 4.834110 2.644634 3.331022 4.197371 2.403376 13 C 3.880450 2.317900 3.634456 3.803355 2.726680 14 C 3.041791 3.349678 3.956240 3.472656 2.543062 15 C 3.040880 3.956242 3.351025 2.910167 1.506261 16 H 4.271094 4.425186 2.361458 2.948366 1.090439 17 H 5.782095 3.965190 2.928818 4.474416 2.151103 18 H 5.782589 2.928795 3.962394 5.079494 3.375612 19 H 4.272868 2.359830 4.424084 4.477943 3.804471 20 H 2.279550 3.414298 4.282315 3.306972 3.312283 21 H 3.888981 4.981493 4.273931 3.907464 2.123580 22 H 3.889318 4.272272 4.981612 4.536750 3.275540 23 H 2.279053 4.285247 3.419775 2.353549 2.156813 11 12 13 14 15 11 C 0.000000 12 C 1.428867 0.000000 13 C 2.403029 1.370830 0.000000 14 C 2.914283 2.508879 1.506440 0.000000 15 C 2.508870 2.914979 2.543587 1.540117 0.000000 16 H 2.148908 3.402933 3.804422 3.510912 2.196345 17 H 1.085457 2.173584 3.375492 3.997101 3.486611 18 H 2.173486 1.085374 2.151148 3.486818 3.997749 19 H 3.402804 2.148930 1.090398 2.196217 3.511149 20 H 3.837872 3.378460 2.154674 1.108392 2.191707 21 H 3.006841 3.507513 3.275704 2.178790 1.111198 22 H 3.507317 3.007406 2.123908 1.110958 2.178925 23 H 3.380701 3.840534 3.314555 2.192521 1.108922 16 17 18 19 20 16 H 0.000000 17 H 2.508463 0.000000 18 H 4.287641 2.481777 0.000000 19 H 4.872152 4.287894 2.508852 0.000000 20 H 4.168525 4.918565 4.293355 2.462924 0.000000 21 H 2.579949 3.859868 4.534819 4.215118 2.902201 22 H 4.215338 4.534555 3.860906 2.579520 1.768045 23 H 2.465001 4.295499 4.921139 4.170428 2.322062 21 22 23 21 H 0.000000 22 H 2.280947 0.000000 23 H 1.767308 2.901651 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.374881 0.001642 0.346806 2 8 0 -1.697841 -1.165075 -0.195041 3 6 0 -0.640915 -0.692031 -1.003942 4 6 0 -0.640318 0.687252 -1.007150 5 1 0 -3.409326 0.001834 -0.021688 6 1 0 -2.253659 0.003519 1.437493 7 1 0 -0.312795 -1.441765 -1.696341 8 1 0 -0.312399 1.432676 -1.703736 9 8 0 -1.694848 1.164668 -0.198014 10 6 0 1.128989 1.363454 0.111914 11 6 0 2.024618 0.713123 -0.697023 12 6 0 2.024715 -0.715743 -0.694827 13 6 0 1.129391 -1.363222 0.116555 14 6 0 0.688784 -0.767478 1.428163 15 6 0 0.688324 0.772637 1.425524 16 1 0 0.956689 2.435961 0.016531 17 1 0 2.599229 1.238497 -1.453343 18 1 0 2.598855 -1.243277 -1.449883 19 1 0 0.957648 -2.436182 0.025840 20 1 0 -0.310640 -1.157884 1.706135 21 1 0 1.383318 1.144420 2.208800 22 1 0 1.383046 -1.136523 2.213040 23 1 0 -0.310689 1.164178 1.705482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9002358 1.0939068 1.0168585 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2459036529 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000741 0.000025 -0.000142 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.784177646165E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 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 0.000163856 0.000173839 -0.000058764 2 8 -0.000039128 -0.000063429 -0.000051338 3 6 0.001568878 -0.006901286 -0.017623128 4 6 0.001795691 0.004550106 -0.018250037 5 1 -0.000015667 -0.000028453 -0.000016589 6 1 0.000088568 0.000035514 -0.000049370 7 1 0.000067037 -0.000119547 -0.000006166 8 1 -0.000010879 -0.000039169 0.000019196 9 8 -0.000075103 -0.000273586 -0.000297993 10 6 -0.001830400 -0.004353738 0.018275713 11 6 0.000087007 -0.000147580 0.000016414 12 6 0.000090247 0.000043217 0.000001682 13 6 -0.001677800 0.006966348 0.017627702 14 6 -0.000110959 0.000131749 0.000194488 15 6 0.000074772 -0.000133688 0.000487553 16 1 0.000030758 -0.000006294 0.000040657 17 1 0.000001295 0.000045398 -0.000030810 18 1 -0.000025186 -0.000017342 -0.000002124 19 1 0.000012153 0.000021021 0.000005107 20 1 0.000131150 0.000000244 -0.000090148 21 1 -0.000051592 0.000042151 -0.000062649 22 1 -0.000013059 -0.000026850 -0.000027960 23 1 -0.000261640 0.000101376 -0.000101435 ------------------------------------------------------------------- Cartesian Forces: Max 0.018275713 RMS 0.004563267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017673484 RMS 0.002095670 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 DE= -7.23D-06 DEPred=-4.16D-06 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 2.9878D+00 1.3624D-01 Trust test= 1.74D+00 RLast= 4.54D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00154 0.00266 0.00630 0.01469 0.01630 Eigenvalues --- 0.01685 0.01770 0.02070 0.02082 0.02232 Eigenvalues --- 0.02290 0.02462 0.03194 0.03602 0.03675 Eigenvalues --- 0.04330 0.04815 0.05029 0.05751 0.06119 Eigenvalues --- 0.06259 0.06697 0.07107 0.07707 0.09289 Eigenvalues --- 0.09748 0.11196 0.13714 0.14234 0.14430 Eigenvalues --- 0.14936 0.15154 0.15690 0.15946 0.18061 Eigenvalues --- 0.18654 0.20251 0.21719 0.25013 0.28041 Eigenvalues --- 0.28342 0.30150 0.30325 0.31315 0.32327 Eigenvalues --- 0.32552 0.33859 0.34625 0.34885 0.35009 Eigenvalues --- 0.35086 0.35148 0.37177 0.37427 0.39719 Eigenvalues --- 0.42562 0.44701 0.46068 0.51787 0.53207 Eigenvalues --- 0.587691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.21244332D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62963 -0.48885 -0.62439 0.69655 -0.21295 Iteration 1 RMS(Cart)= 0.00208551 RMS(Int)= 0.00001181 Iteration 2 RMS(Cart)= 0.00000345 RMS(Int)= 0.00001124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001124 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74707 -0.00006 -0.00034 0.00001 -0.00033 2.74675 R2 2.07514 0.00001 -0.00007 0.00006 0.00000 2.07514 R3 2.07379 -0.00093 -0.00035 0.00000 -0.00038 2.07342 R4 2.74622 -0.00015 0.00085 -0.00005 0.00079 2.74701 R5 2.66926 -0.00040 0.00036 -0.00010 0.00025 2.66951 R6 4.44742 0.00158 0.00157 0.00057 0.00215 4.44958 R7 2.60648 -0.00020 -0.00018 0.00015 -0.00003 2.60645 R8 2.02578 -0.00013 -0.00055 0.00007 -0.00048 2.02530 R9 4.15740 0.01767 0.00000 0.00000 0.00000 4.15740 R10 2.02511 0.00003 0.00016 0.00005 0.00021 2.02533 R11 2.66891 -0.00040 -0.00006 0.00006 0.00000 2.66890 R12 4.15740 0.01732 0.00000 0.00000 0.00000 4.15740 R13 4.30679 -0.00009 0.01052 0.00451 0.01504 4.32182 R14 4.44756 0.00224 0.00244 0.00090 0.00335 4.45092 R15 2.59069 -0.00009 -0.00014 -0.00018 -0.00032 2.59037 R16 2.84642 -0.00019 0.00047 -0.00041 0.00007 2.84649 R17 2.06063 0.00000 -0.00013 0.00006 -0.00007 2.06056 R18 2.70017 0.00006 0.00011 -0.00019 -0.00008 2.70009 R19 2.05122 -0.00002 0.00007 -0.00010 -0.00003 2.05118 R20 2.59049 -0.00005 -0.00009 -0.00008 -0.00018 2.59032 R21 2.05106 0.00001 0.00013 -0.00005 0.00008 2.05114 R22 2.84676 -0.00024 0.00033 -0.00033 -0.00001 2.84675 R23 2.06055 0.00002 -0.00013 0.00010 -0.00003 2.06052 R24 2.91040 0.00022 0.00010 -0.00026 -0.00016 2.91024 R25 2.09456 0.00102 0.00030 0.00007 0.00037 2.09493 R26 2.09941 -0.00004 0.00016 -0.00019 -0.00004 2.09937 R27 2.09986 -0.00008 0.00011 -0.00035 -0.00024 2.09962 R28 2.09556 0.00098 -0.00033 -0.00009 -0.00042 2.09514 A1 1.88998 0.00003 0.00021 0.00014 0.00034 1.89033 A2 1.89693 0.00026 -0.00032 0.00005 -0.00030 1.89663 A3 1.85942 0.00017 -0.00030 0.00011 -0.00015 1.85927 A4 2.02369 -0.00023 0.00120 -0.00045 0.00076 2.02445 A5 1.89111 0.00002 -0.00076 -0.00009 -0.00087 1.89024 A6 1.89605 -0.00021 -0.00013 0.00029 0.00015 1.89620 A7 1.86833 -0.00019 0.00035 -0.00001 0.00038 1.86871 A8 1.54175 -0.00044 0.00322 0.00064 0.00385 1.54560 A9 1.59134 0.00082 0.00004 -0.00046 -0.00042 1.59092 A10 1.91405 0.00009 -0.00027 -0.00001 -0.00027 1.91378 A11 1.94410 -0.00007 -0.00056 0.00023 -0.00033 1.94377 A12 2.34304 0.00009 0.00100 -0.00037 0.00063 2.34367 A13 2.34233 0.00010 -0.00040 0.00025 -0.00016 2.34217 A14 1.91387 0.00013 0.00027 0.00001 0.00030 1.91416 A15 1.94523 -0.00012 -0.00021 -0.00012 -0.00033 1.94489 A16 1.78433 0.00099 -0.00171 -0.00123 -0.00294 1.78138 A17 1.86884 -0.00019 -0.00014 -0.00007 -0.00017 1.86867 A18 1.54262 -0.00032 0.00171 0.00057 0.00228 1.54490 A19 1.59496 0.00097 -0.00224 -0.00081 -0.00304 1.59193 A20 2.11724 0.00002 -0.00004 0.00013 0.00009 2.11733 A21 2.11552 0.00003 0.00023 0.00001 0.00023 2.11576 A22 1.99967 -0.00005 -0.00025 -0.00016 -0.00041 1.99926 A23 2.06407 0.00002 0.00005 -0.00025 -0.00021 2.06386 A24 2.12631 0.00003 0.00011 0.00019 0.00031 2.12661 A25 2.07721 -0.00006 -0.00010 -0.00009 -0.00019 2.07702 A26 2.06371 0.00000 0.00022 -0.00021 0.00000 2.06371 A27 2.07716 -0.00003 -0.00015 -0.00008 -0.00022 2.07694 A28 2.12666 0.00002 0.00002 0.00009 0.00011 2.12677 A29 2.11715 -0.00007 -0.00007 0.00014 0.00006 2.11722 A30 2.11578 0.00006 0.00032 -0.00012 0.00020 2.11598 A31 1.99930 0.00002 -0.00020 -0.00004 -0.00024 1.99905 A32 1.97584 0.00011 -0.00008 -0.00021 -0.00030 1.97554 A33 1.92068 0.00068 0.00008 0.00012 0.00019 1.92087 A34 1.87650 -0.00064 -0.00053 0.00038 -0.00015 1.87635 A35 1.93092 -0.00054 0.00035 -0.00044 -0.00008 1.93084 A36 1.91090 0.00030 -0.00047 0.00030 -0.00017 1.91072 A37 1.84346 0.00008 0.00068 -0.00013 0.00056 1.84402 A38 1.97539 -0.00011 0.00016 -0.00010 0.00005 1.97544 A39 1.87604 -0.00072 -0.00011 0.00040 0.00029 1.87633 A40 1.92329 0.00139 -0.00117 -0.00051 -0.00167 1.92162 A41 1.91047 0.00056 -0.00013 0.00040 0.00028 1.91075 A42 1.93149 -0.00075 0.00070 -0.00071 -0.00001 1.93148 A43 1.84145 -0.00040 0.00056 0.00062 0.00117 1.84262 A44 1.90706 0.00298 -0.00075 0.00048 -0.00028 1.90678 A45 0.93181 -0.00055 -0.00140 -0.00050 -0.00187 0.92993 A46 2.16341 0.00159 0.00102 0.00154 0.00256 2.16597 A47 1.90256 0.00235 0.00140 0.00114 0.00251 1.90508 D1 2.05261 -0.00050 -0.00400 -0.00079 -0.00479 2.04782 D2 -2.64719 0.00023 -0.00299 -0.00107 -0.00406 -2.65125 D3 -2.01844 -0.00059 -0.00258 -0.00122 -0.00381 -2.02225 D4 -0.43505 0.00013 -0.00157 -0.00151 -0.00308 -0.43813 D5 0.02170 -0.00062 -0.00306 -0.00080 -0.00387 0.01783 D6 1.60509 0.00010 -0.00205 -0.00108 -0.00314 1.60195 D7 1.55742 -0.00013 -0.00278 -0.00106 -0.00386 1.55356 D8 -2.59285 -0.00005 -0.00192 -0.00116 -0.00310 -2.59595 D9 -0.45915 -0.00036 -0.00218 -0.00137 -0.00360 -0.46274 D10 -0.02033 0.00063 0.00194 0.00085 0.00279 -0.01754 D11 -1.60775 -0.00029 0.00375 0.00152 0.00526 -1.60249 D12 -2.05048 0.00050 0.00223 0.00068 0.00290 -2.04758 D13 2.64528 -0.00042 0.00404 0.00135 0.00537 2.65065 D14 2.02040 0.00091 0.00133 0.00111 0.00243 2.02284 D15 0.43298 0.00000 0.00315 0.00179 0.00491 0.43788 D16 -0.01522 0.00039 0.00311 0.00046 0.00358 -0.01164 D17 -2.79641 0.00013 0.00249 0.00087 0.00336 -2.79305 D18 -1.56193 0.00060 -0.00027 -0.00006 -0.00032 -1.56226 D19 1.94006 0.00034 -0.00089 0.00035 -0.00054 1.93952 D20 -1.82832 -0.00018 0.00013 -0.00077 -0.00065 -1.82897 D21 0.03959 -0.00039 0.00055 -0.00077 -0.00021 0.03937 D22 -2.66403 -0.00028 -0.00102 -0.00025 -0.00127 -2.66531 D23 0.00237 0.00001 -0.00194 0.00008 -0.00186 0.00051 D24 0.00139 0.00001 -0.00078 -0.00058 -0.00136 0.00003 D25 2.66779 0.00030 -0.00170 -0.00025 -0.00195 2.66585 D26 0.01148 -0.00040 -0.00005 -0.00059 -0.00065 0.01083 D27 1.56021 -0.00045 0.00105 -0.00024 0.00080 1.56102 D28 2.79296 -0.00013 -0.00084 -0.00024 -0.00108 2.79188 D29 -1.94149 -0.00018 0.00026 0.00011 0.00037 -1.94112 D30 0.32894 0.00022 0.00181 0.00096 0.00278 0.33172 D31 -1.23076 -0.00155 0.00155 0.00085 0.00241 -1.22835 D32 -0.24082 -0.00001 -0.00126 -0.00076 -0.00203 -0.24284 D33 1.83063 0.00043 -0.00089 0.00042 -0.00047 1.83016 D34 -2.10916 0.00021 -0.00125 -0.00071 -0.00196 -2.11111 D35 -0.03771 0.00065 -0.00088 0.00046 -0.00040 -0.03811 D36 0.55488 0.00004 -0.00034 0.00034 0.00000 0.55489 D37 -2.77752 0.00002 0.00004 -0.00059 -0.00056 -2.77808 D38 -2.94185 0.00001 -0.00061 0.00026 -0.00035 -2.94221 D39 0.00893 -0.00001 -0.00023 -0.00068 -0.00091 0.00802 D40 -0.52882 -0.00004 0.00061 -0.00088 -0.00027 -0.52909 D41 1.58291 0.00011 0.00047 -0.00016 0.00031 1.58322 D42 -2.70198 -0.00004 0.00047 0.00052 0.00099 -2.70099 D43 2.94592 -0.00003 0.00077 -0.00082 -0.00005 2.94586 D44 -1.22553 0.00012 0.00063 -0.00011 0.00052 -1.22501 D45 0.77276 -0.00003 0.00063 0.00058 0.00120 0.77396 D46 -0.00040 0.00003 -0.00008 0.00048 0.00040 0.00000 D47 2.95559 0.00000 0.00046 -0.00069 -0.00023 2.95536 D48 -2.95667 0.00004 -0.00047 0.00136 0.00089 -2.95578 D49 -0.00068 0.00002 0.00007 0.00019 0.00026 -0.00042 D50 -0.55430 -0.00001 0.00013 -0.00079 -0.00066 -0.55496 D51 2.94320 -0.00003 0.00002 -0.00070 -0.00068 2.94252 D52 2.77844 0.00002 -0.00041 0.00043 0.00003 2.77847 D53 -0.00724 0.00001 -0.00052 0.00052 0.00000 -0.00724 D54 0.52914 0.00000 0.00010 0.00026 0.00036 0.52950 D55 2.69988 -0.00010 0.00056 -0.00037 0.00019 2.70006 D56 -1.58373 -0.00001 0.00111 -0.00025 0.00086 -1.58286 D57 -2.94620 0.00002 0.00031 0.00016 0.00046 -2.94574 D58 -0.77546 -0.00008 0.00076 -0.00048 0.00029 -0.77517 D59 1.22412 0.00001 0.00132 -0.00036 0.00097 1.22509 D60 -0.00029 0.00001 -0.00047 0.00051 0.00004 -0.00025 D61 -2.09244 0.00060 -0.00034 -0.00021 -0.00055 -2.09299 D62 2.16840 0.00119 -0.00135 -0.00079 -0.00213 2.16628 D63 -2.16544 -0.00055 -0.00078 0.00084 0.00007 -2.16537 D64 2.02560 0.00004 -0.00066 0.00012 -0.00053 2.02507 D65 0.00325 0.00063 -0.00166 -0.00046 -0.00210 0.00115 D66 2.09304 -0.00051 -0.00153 0.00107 -0.00046 2.09258 D67 0.00089 0.00007 -0.00141 0.00035 -0.00106 -0.00017 D68 -2.02145 0.00066 -0.00241 -0.00023 -0.00263 -2.02409 D69 -0.75594 -0.00108 -0.00065 0.00094 0.00029 -0.75565 D70 1.44050 -0.00083 -0.00045 0.00044 0.00000 1.44050 D71 -2.77645 -0.00071 -0.00044 0.00050 0.00007 -2.77638 D72 1.76967 0.00149 -0.00022 -0.00101 -0.00120 1.76847 D73 0.75568 0.00082 0.00068 -0.00104 -0.00036 0.75532 D74 -0.42852 0.00116 -0.00009 0.00002 -0.00004 -0.42856 D75 -1.44250 0.00048 0.00081 -0.00001 0.00080 -1.44170 D76 -2.49338 0.00111 -0.00061 -0.00045 -0.00104 -2.49442 D77 2.77582 0.00043 0.00029 -0.00048 -0.00020 2.77562 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.012875 0.001800 NO RMS Displacement 0.002085 0.001200 NO Predicted change in Energy=-2.144253D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.279975 -0.313911 -0.280655 2 8 0 -5.110729 0.872379 -0.157071 3 6 0 -6.401574 0.437462 0.217263 4 6 0 -6.417125 -0.938201 0.315760 5 1 0 -3.944166 -0.392782 -1.323185 6 1 0 -3.488118 -0.268687 0.477485 7 1 0 -7.142530 1.180472 -0.000815 8 1 0 -7.176038 -1.686713 0.204208 9 8 0 -5.137291 -1.451274 0.010084 10 6 0 -6.621466 -1.458749 2.443498 11 6 0 -7.803070 -0.783711 2.608202 12 6 0 -7.787733 0.641378 2.506084 13 6 0 -6.592130 1.260389 2.248637 14 6 0 -5.290807 0.687184 2.745977 15 6 0 -5.307351 -0.848837 2.855857 16 1 0 -6.601201 -2.542760 2.327379 17 1 0 -8.757931 -1.299085 2.636682 18 1 0 -8.731313 1.175756 2.458941 19 1 0 -6.548417 2.316112 1.979435 20 1 0 -4.455427 1.023531 2.099463 21 1 0 -5.116340 -1.147005 3.908989 22 1 0 -5.092030 1.127969 3.746168 23 1 0 -4.479773 -1.292232 2.266170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453516 0.000000 3 C 2.305139 1.412643 0.000000 4 C 2.304963 2.282201 1.379272 0.000000 5 H 1.098116 2.078779 3.016809 3.016480 0.000000 6 H 1.097205 2.082681 3.009085 3.008901 1.861664 7 H 3.241251 2.060959 1.071745 2.261683 3.801753 8 H 3.241428 3.308319 2.260991 1.071757 3.801603 9 O 1.453655 2.329809 2.282249 1.412323 2.078836 10 C 3.770178 3.805187 2.932592 2.199999 4.742587 11 C 4.580218 4.199771 3.028538 2.683282 5.522660 12 C 4.580704 3.783135 2.683602 3.028392 5.523205 13 C 3.771179 2.851759 2.200000 2.932650 4.743690 14 C 3.344319 2.914518 2.773186 3.133117 4.420164 15 C 3.343554 3.475483 3.132741 2.773387 4.419350 16 H 4.142185 4.478524 3.657071 2.579749 5.000886 17 H 5.434474 5.081574 3.797578 3.316065 6.298751 18 H 5.434970 4.477074 3.316306 3.797039 6.299331 19 H 4.143773 2.952282 2.579950 3.657268 5.002752 20 H 2.735780 2.354615 2.770134 3.298219 3.739231 21 H 4.352777 4.539911 4.217963 3.827132 5.414655 22 H 4.353590 3.911643 3.826863 4.218132 5.415590 23 H 2.735571 3.309946 3.298967 2.771781 3.738898 6 7 8 9 10 6 H 0.000000 7 H 3.960248 0.000000 8 H 3.960585 2.874701 0.000000 9 O 2.082486 3.308654 2.061457 0.000000 10 C 3.885785 3.634786 2.318176 2.850322 0.000000 11 C 4.839837 3.331861 2.643439 3.781830 1.370763 12 C 4.840467 2.644135 3.330587 4.199292 2.403046 13 C 3.887151 2.317188 3.634013 3.805363 2.726269 14 C 3.051136 3.349190 3.956017 3.475871 2.543064 15 C 3.050055 3.955572 3.350414 2.913808 1.506297 16 H 4.276073 4.424476 2.360320 2.950293 1.090401 17 H 5.787468 3.964103 2.927383 4.475624 2.151115 18 H 5.788237 2.928251 3.961872 5.080865 3.375250 19 H 4.278139 2.358821 4.423567 4.479154 3.803980 20 H 2.288302 3.414135 4.282422 3.309849 3.312370 21 H 3.898432 4.980880 4.273061 3.910816 2.123736 22 H 3.899676 4.271672 4.981065 4.540139 3.275246 23 H 2.287011 4.282962 3.417184 2.355323 2.155463 11 12 13 14 15 11 C 0.000000 12 C 1.428826 0.000000 13 C 2.402917 1.370737 0.000000 14 C 2.914443 2.508842 1.506437 0.000000 15 C 2.508822 2.914683 2.543266 1.540034 0.000000 16 H 2.148861 3.402724 3.803975 3.510683 2.196068 17 H 1.085440 2.173416 3.375230 3.997269 3.486727 18 H 2.173344 1.085415 2.151162 3.486857 3.997504 19 H 3.402705 2.148952 1.090381 2.196036 3.510735 20 H 3.838183 3.378705 2.154960 1.108589 2.191726 21 H 3.007083 3.507535 3.275709 2.178826 1.111070 22 H 3.507026 3.006891 2.123778 1.110939 2.178710 23 H 3.379331 3.839141 3.313341 2.192277 1.108700 16 17 18 19 20 16 H 0.000000 17 H 2.508761 0.000000 18 H 4.287429 2.481358 0.000000 19 H 4.871600 4.287607 2.509058 0.000000 20 H 4.168300 4.918810 4.293670 2.462880 0.000000 21 H 2.579620 3.860451 4.534963 4.215116 2.902140 22 H 4.214833 4.534356 3.860521 2.579552 1.768560 23 H 2.463335 4.294178 4.919728 4.169131 2.321883 21 22 23 21 H 0.000000 22 H 2.280923 0.000000 23 H 1.767813 2.902176 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.377969 0.000141 0.345680 2 8 0 -1.697568 -1.164955 -0.194980 3 6 0 -0.641169 -0.690039 -1.003706 4 6 0 -0.641310 0.689234 -1.004143 5 1 0 -3.410827 0.000345 -0.027232 6 1 0 -2.260601 0.000606 1.436590 7 1 0 -0.313396 -1.438511 -1.697241 8 1 0 -0.313231 1.436190 -1.699185 9 8 0 -1.697009 1.164854 -0.195477 10 6 0 1.129529 1.363207 0.113840 11 6 0 2.024257 0.714853 -0.697389 12 6 0 2.024810 -0.713973 -0.697597 13 6 0 1.130529 -1.363062 0.113491 14 6 0 0.691566 -0.770141 1.426924 15 6 0 0.690829 0.769893 1.427024 16 1 0 0.956669 2.435813 0.021053 17 1 0 2.597358 1.241496 -1.453949 18 1 0 2.598013 -1.239861 -1.454568 19 1 0 0.958438 -2.435787 0.020874 20 1 0 -0.307618 -1.161209 1.705609 21 1 0 1.386254 1.140654 2.210221 22 1 0 1.387400 -1.140268 2.209872 23 1 0 -0.308266 1.160674 1.706870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9007060 1.0929252 1.0159457 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2007412504 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000892 -0.000279 -0.000142 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.784560081331E-02 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9998 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 -0.000045700 -0.000025036 0.000044308 2 8 -0.000093862 0.000020121 -0.000111322 3 6 0.001796768 -0.007017799 -0.017611908 4 6 0.001699591 0.004518717 -0.018356065 5 1 0.000042704 0.000003963 -0.000010394 6 1 0.000137182 0.000010524 -0.000017962 7 1 -0.000039813 -0.000054500 -0.000012004 8 1 0.000018345 -0.000018845 0.000004369 9 8 -0.000014392 -0.000073586 -0.000193431 10 6 -0.001759733 -0.004476095 0.018376127 11 6 -0.000029075 -0.000117430 0.000019663 12 6 -0.000023489 0.000087632 -0.000042325 13 6 -0.001580915 0.007065855 0.017625533 14 6 -0.000080955 0.000130600 0.000141510 15 6 -0.000001950 -0.000165636 0.000312179 16 1 0.000004319 -0.000040002 0.000030322 17 1 -0.000002413 0.000020624 -0.000008739 18 1 -0.000007234 -0.000005029 0.000008944 19 1 -0.000009919 0.000044750 0.000015578 20 1 0.000044777 -0.000027603 -0.000034905 21 1 -0.000023052 0.000028669 -0.000049401 22 1 0.000022941 0.000000526 -0.000039130 23 1 -0.000054124 0.000089580 -0.000090945 ------------------------------------------------------------------- Cartesian Forces: Max 0.018376127 RMS 0.004579622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017686851 RMS 0.002099089 Search for a local minimum. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 DE= -3.82D-06 DEPred=-2.14D-06 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 2.9878D+00 7.4941D-02 Trust test= 1.78D+00 RLast= 2.50D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00155 0.00250 0.00597 0.01367 0.01564 Eigenvalues --- 0.01677 0.01769 0.02054 0.02091 0.02228 Eigenvalues --- 0.02418 0.02458 0.02919 0.03226 0.03670 Eigenvalues --- 0.03974 0.04722 0.04964 0.05733 0.05868 Eigenvalues --- 0.06366 0.06761 0.06991 0.07689 0.09328 Eigenvalues --- 0.09754 0.11076 0.13717 0.14100 0.14454 Eigenvalues --- 0.14952 0.15083 0.15685 0.15889 0.18060 Eigenvalues --- 0.18601 0.20264 0.21555 0.25012 0.27318 Eigenvalues --- 0.28521 0.29928 0.30392 0.31120 0.32250 Eigenvalues --- 0.32556 0.33896 0.34699 0.35006 0.35031 Eigenvalues --- 0.35081 0.35289 0.37363 0.37487 0.39798 Eigenvalues --- 0.42415 0.44552 0.46058 0.51829 0.53168 Eigenvalues --- 0.593541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.16074020D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70374 -0.60672 -0.43215 0.48875 -0.15362 Iteration 1 RMS(Cart)= 0.00117075 RMS(Int)= 0.00000487 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000481 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74675 -0.00002 -0.00023 0.00020 -0.00003 2.74671 R2 2.07514 0.00002 -0.00003 0.00009 0.00006 2.07520 R3 2.07342 -0.00088 -0.00019 0.00020 0.00001 2.07342 R4 2.74701 -0.00027 0.00036 -0.00003 0.00033 2.74734 R5 2.66951 -0.00044 -0.00001 -0.00010 -0.00011 2.66940 R6 4.44958 0.00155 0.00307 0.00042 0.00348 4.45306 R7 2.60645 -0.00023 0.00006 0.00001 0.00007 2.60652 R8 2.02530 -0.00001 -0.00023 0.00007 -0.00016 2.02515 R9 4.15740 0.01769 0.00000 0.00000 0.00000 4.15740 R10 2.02533 0.00000 0.00014 -0.00004 0.00010 2.02543 R11 2.66890 -0.00041 -0.00015 0.00017 0.00002 2.66892 R12 4.15740 0.01737 0.00000 0.00000 0.00000 4.15740 R13 4.32182 -0.00017 0.00440 0.00294 0.00734 4.32917 R14 4.45092 0.00221 0.00407 0.00038 0.00445 4.45536 R15 2.59037 0.00008 -0.00002 -0.00004 -0.00006 2.59031 R16 2.84649 -0.00012 0.00010 0.00007 0.00018 2.84667 R17 2.06056 0.00004 0.00009 0.00003 0.00012 2.06068 R18 2.70009 0.00017 0.00015 0.00013 0.00028 2.70037 R19 2.05118 -0.00001 -0.00005 -0.00001 -0.00006 2.05113 R20 2.59032 0.00004 -0.00008 0.00010 0.00002 2.59034 R21 2.05114 0.00000 0.00005 -0.00002 0.00004 2.05117 R22 2.84675 -0.00022 -0.00007 -0.00004 -0.00010 2.84665 R23 2.06052 0.00004 0.00010 0.00005 0.00015 2.06068 R24 2.91024 0.00030 0.00003 0.00034 0.00038 2.91062 R25 2.09493 0.00090 0.00026 0.00009 0.00035 2.09528 R26 2.09937 -0.00003 -0.00020 0.00002 -0.00018 2.09919 R27 2.09962 -0.00006 -0.00034 -0.00007 -0.00041 2.09921 R28 2.09514 0.00102 -0.00003 0.00005 0.00002 2.09516 A1 1.89033 0.00000 0.00019 -0.00010 0.00010 1.89042 A2 1.89663 0.00028 -0.00012 0.00033 0.00019 1.89682 A3 1.85927 0.00018 -0.00007 -0.00008 -0.00013 1.85914 A4 2.02445 -0.00028 0.00032 -0.00052 -0.00019 2.02426 A5 1.89024 0.00005 -0.00048 0.00009 -0.00039 1.88985 A6 1.89620 -0.00019 0.00012 0.00030 0.00043 1.89662 A7 1.86871 -0.00022 0.00008 0.00004 0.00013 1.86884 A8 1.54560 -0.00047 0.00065 0.00015 0.00080 1.54640 A9 1.59092 0.00082 -0.00075 -0.00050 -0.00125 1.58968 A10 1.91378 0.00012 -0.00004 0.00005 0.00001 1.91378 A11 1.94377 -0.00006 0.00003 0.00016 0.00019 1.94396 A12 2.34367 0.00005 -0.00014 -0.00038 -0.00052 2.34314 A13 2.34217 0.00012 0.00004 0.00000 0.00004 2.34221 A14 1.91416 0.00011 0.00003 -0.00005 -0.00001 1.91415 A15 1.94489 -0.00010 -0.00031 -0.00023 -0.00054 1.94435 A16 1.78138 0.00097 -0.00005 -0.00091 -0.00096 1.78042 A17 1.86867 -0.00016 -0.00006 0.00005 -0.00001 1.86866 A18 1.54490 -0.00032 0.00009 0.00041 0.00050 1.54540 A19 1.59193 0.00103 -0.00234 -0.00058 -0.00292 1.58901 A20 2.11733 -0.00001 0.00015 -0.00016 0.00000 2.11733 A21 2.11576 0.00002 0.00021 -0.00018 0.00003 2.11579 A22 1.99926 -0.00002 -0.00036 0.00004 -0.00033 1.99894 A23 2.06386 0.00003 -0.00021 0.00011 -0.00010 2.06376 A24 2.12661 0.00001 0.00035 -0.00004 0.00031 2.12692 A25 2.07702 -0.00004 -0.00021 0.00000 -0.00021 2.07681 A26 2.06371 0.00000 -0.00006 0.00017 0.00011 2.06382 A27 2.07694 -0.00001 -0.00015 0.00002 -0.00012 2.07682 A28 2.12677 0.00001 0.00007 0.00006 0.00014 2.12691 A29 2.11722 -0.00010 0.00015 0.00000 0.00014 2.11736 A30 2.11598 0.00004 0.00001 -0.00014 -0.00014 2.11584 A31 1.99905 0.00005 -0.00014 0.00002 -0.00012 1.99893 A32 1.97554 0.00017 -0.00018 0.00008 -0.00010 1.97544 A33 1.92087 0.00065 0.00025 -0.00011 0.00013 1.92101 A34 1.87635 -0.00065 0.00014 0.00013 0.00028 1.87663 A35 1.93084 -0.00054 -0.00038 -0.00015 -0.00052 1.93032 A36 1.91072 0.00030 0.00005 0.00013 0.00018 1.91091 A37 1.84402 0.00006 0.00015 -0.00008 0.00007 1.84409 A38 1.97544 -0.00011 -0.00004 0.00009 0.00005 1.97549 A39 1.87633 -0.00073 0.00036 0.00002 0.00039 1.87672 A40 1.92162 0.00146 -0.00086 0.00005 -0.00081 1.92080 A41 1.91075 0.00057 0.00028 -0.00006 0.00022 1.91097 A42 1.93148 -0.00077 -0.00061 -0.00027 -0.00088 1.93060 A43 1.84262 -0.00043 0.00099 0.00018 0.00116 1.84378 A44 1.90678 0.00298 -0.00011 0.00029 0.00017 1.90695 A45 0.92993 -0.00054 -0.00089 -0.00023 -0.00110 0.92883 A46 2.16597 0.00157 0.00126 0.00057 0.00184 2.16781 A47 1.90508 0.00228 0.00149 0.00028 0.00176 1.90684 D1 2.04782 -0.00046 -0.00018 0.00002 -0.00015 2.04767 D2 -2.65125 0.00026 -0.00076 -0.00045 -0.00121 -2.65246 D3 -2.02225 -0.00062 0.00027 -0.00047 -0.00020 -2.02245 D4 -0.43813 0.00010 -0.00031 -0.00095 -0.00126 -0.43940 D5 0.01783 -0.00061 0.00032 0.00001 0.00032 0.01816 D6 1.60195 0.00011 -0.00026 -0.00047 -0.00074 1.60121 D7 1.55356 -0.00009 -0.00137 -0.00038 -0.00175 1.55181 D8 -2.59595 -0.00006 -0.00098 -0.00061 -0.00161 -2.59756 D9 -0.46274 -0.00035 -0.00129 -0.00062 -0.00193 -0.46467 D10 -0.01754 0.00063 -0.00101 -0.00003 -0.00104 -0.01858 D11 -1.60249 -0.00035 0.00141 0.00045 0.00186 -1.60063 D12 -2.04758 0.00052 -0.00097 0.00008 -0.00089 -2.04847 D13 2.65065 -0.00047 0.00146 0.00056 0.00201 2.65266 D14 2.02284 0.00096 -0.00113 0.00047 -0.00067 2.02217 D15 0.43788 -0.00002 0.00129 0.00095 0.00223 0.44011 D16 -0.01164 0.00037 0.00052 0.00002 0.00054 -0.01110 D17 -2.79305 0.00013 0.00088 0.00048 0.00135 -2.79170 D18 -1.56226 0.00061 0.00006 0.00001 0.00008 -1.56217 D19 1.93952 0.00037 0.00042 0.00047 0.00089 1.94041 D20 -1.82897 -0.00018 -0.00104 -0.00034 -0.00139 -1.83035 D21 0.03937 -0.00043 -0.00092 -0.00030 -0.00122 0.03815 D22 -2.66531 -0.00027 -0.00046 0.00078 0.00033 -2.66498 D23 0.00051 0.00004 -0.00119 -0.00004 -0.00123 -0.00072 D24 0.00003 0.00002 -0.00086 0.00038 -0.00048 -0.00045 D25 2.66585 0.00033 -0.00160 -0.00044 -0.00204 2.66381 D26 0.01083 -0.00043 0.00136 0.00005 0.00141 0.01224 D27 1.56102 -0.00045 0.00074 0.00030 0.00104 1.56206 D28 2.79188 -0.00014 0.00089 -0.00052 0.00036 2.79224 D29 -1.94112 -0.00017 0.00026 -0.00027 0.00000 -1.94112 D30 0.33172 0.00020 0.00084 0.00042 0.00126 0.33299 D31 -1.22835 -0.00150 0.00028 0.00061 0.00089 -1.22746 D32 -0.24284 -0.00001 -0.00055 -0.00037 -0.00093 -0.24377 D33 1.83016 0.00044 0.00005 0.00015 0.00022 1.83038 D34 -2.11111 0.00018 -0.00053 -0.00044 -0.00098 -2.11209 D35 -0.03811 0.00063 0.00008 0.00009 0.00016 -0.03795 D36 0.55489 0.00003 -0.00019 0.00023 0.00004 0.55493 D37 -2.77808 0.00002 -0.00067 0.00065 -0.00003 -2.77810 D38 -2.94221 0.00002 -0.00026 -0.00076 -0.00102 -2.94323 D39 0.00802 0.00001 -0.00074 -0.00035 -0.00109 0.00693 D40 -0.52909 -0.00001 -0.00033 0.00016 -0.00017 -0.52926 D41 1.58322 0.00013 0.00025 0.00015 0.00040 1.58362 D42 -2.70099 -0.00003 0.00117 0.00040 0.00157 -2.69942 D43 2.94586 -0.00001 -0.00037 0.00113 0.00076 2.94662 D44 -1.22501 0.00013 0.00021 0.00112 0.00133 -1.22368 D45 0.77396 -0.00003 0.00113 0.00137 0.00250 0.77646 D46 0.00000 0.00001 0.00064 -0.00076 -0.00012 -0.00012 D47 2.95536 0.00001 -0.00015 0.00078 0.00063 2.95599 D48 -2.95578 0.00002 0.00104 -0.00116 -0.00012 -2.95590 D49 -0.00042 0.00002 0.00026 0.00038 0.00064 0.00021 D50 -0.55496 0.00001 -0.00067 0.00089 0.00022 -0.55474 D51 2.94252 0.00000 -0.00067 0.00132 0.00065 2.94317 D52 2.77847 0.00001 0.00017 -0.00069 -0.00052 2.77794 D53 -0.00724 0.00000 0.00016 -0.00026 -0.00010 -0.00734 D54 0.52950 0.00001 0.00015 -0.00051 -0.00036 0.52914 D55 2.70006 -0.00007 -0.00028 -0.00073 -0.00101 2.69905 D56 -1.58286 -0.00002 0.00010 -0.00081 -0.00071 -1.58358 D57 -2.94574 0.00002 0.00018 -0.00094 -0.00077 -2.94650 D58 -0.77517 -0.00007 -0.00026 -0.00117 -0.00142 -0.77659 D59 1.22509 -0.00001 0.00013 -0.00125 -0.00112 1.22397 D60 -0.00025 -0.00001 0.00030 -0.00002 0.00028 0.00003 D61 -2.09299 0.00059 -0.00033 -0.00007 -0.00040 -2.09339 D62 2.16628 0.00123 -0.00134 -0.00009 -0.00143 2.16485 D63 -2.16537 -0.00057 0.00039 0.00019 0.00058 -2.16479 D64 2.02507 0.00003 -0.00024 0.00014 -0.00010 2.02497 D65 0.00115 0.00066 -0.00125 0.00012 -0.00113 0.00002 D66 2.09258 -0.00052 0.00040 0.00029 0.00069 2.09327 D67 -0.00017 0.00008 -0.00023 0.00024 0.00001 -0.00015 D68 -2.02409 0.00072 -0.00124 0.00022 -0.00102 -2.02511 D69 -0.75565 -0.00111 0.00095 0.00014 0.00110 -0.75455 D70 1.44050 -0.00081 0.00063 0.00006 0.00069 1.44119 D71 -2.77638 -0.00070 0.00058 0.00009 0.00067 -2.77570 D72 1.76847 0.00149 -0.00099 -0.00013 -0.00111 1.76735 D73 0.75532 0.00084 -0.00077 -0.00001 -0.00078 0.75454 D74 -0.42856 0.00113 0.00014 -0.00010 0.00005 -0.42851 D75 -1.44170 0.00048 0.00036 0.00002 0.00038 -1.44133 D76 -2.49442 0.00111 -0.00045 0.00002 -0.00043 -2.49484 D77 2.77562 0.00046 -0.00023 0.00013 -0.00010 2.77553 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.006238 0.001800 NO RMS Displacement 0.001171 0.001200 YES Predicted change in Energy=-9.875940D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.279702 -0.313620 -0.282863 2 8 0 -5.110541 0.872430 -0.157758 3 6 0 -6.400875 0.437271 0.217841 4 6 0 -6.416043 -0.938426 0.316425 5 1 0 -3.945143 -0.392102 -1.325859 6 1 0 -3.486778 -0.268680 0.474184 7 1 0 -7.142394 1.179611 -0.000195 8 1 0 -7.174861 -1.687189 0.205410 9 8 0 -5.136809 -1.451343 0.007946 10 6 0 -6.621845 -1.458823 2.444060 11 6 0 -7.803517 -0.783731 2.607787 12 6 0 -7.787889 0.641493 2.505506 13 6 0 -6.592030 1.260448 2.249058 14 6 0 -5.291080 0.687287 2.747257 15 6 0 -5.307944 -0.848909 2.857439 16 1 0 -6.601429 -2.543010 2.328996 17 1 0 -8.758559 -1.298746 2.635566 18 1 0 -8.731441 1.175941 2.458175 19 1 0 -6.548145 2.316378 1.980366 20 1 0 -4.455161 1.022864 2.100725 21 1 0 -5.117241 -1.147087 3.910396 22 1 0 -5.092417 1.128370 3.747235 23 1 0 -4.480692 -1.291744 2.266857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453499 0.000000 3 C 2.305194 1.412586 0.000000 4 C 2.305100 2.282189 1.379309 0.000000 5 H 1.098148 2.078859 3.016868 3.016772 0.000000 6 H 1.097209 2.082808 3.009326 3.008994 1.861582 7 H 3.241088 2.060974 1.071661 2.261397 3.801327 8 H 3.241459 3.308317 2.261093 1.071809 3.801725 9 O 1.453829 2.329822 2.282276 1.412333 2.078724 10 C 3.772696 3.806342 2.932585 2.199999 4.744989 11 C 4.581936 4.200384 3.028216 2.683161 5.523947 12 C 4.581988 3.783451 2.683081 3.028231 5.523982 13 C 3.772953 2.852741 2.200000 2.932761 4.745204 14 C 3.347585 2.916502 2.773463 3.133278 4.423449 15 C 3.347434 3.477555 3.133088 2.773563 4.423334 16 H 4.145166 4.480170 3.657769 2.580600 5.004021 17 H 5.435795 5.081801 3.797081 3.315965 6.299513 18 H 5.435997 4.477292 3.316062 3.797198 6.299708 19 H 4.145470 2.953517 2.580547 3.657854 5.004259 20 H 2.738333 2.356459 2.770194 3.297794 3.742155 21 H 4.356554 4.541847 4.218160 3.827147 5.418689 22 H 4.356780 3.913413 3.827049 4.218304 5.418889 23 H 2.738283 3.310455 3.297736 2.770307 3.742162 6 7 8 9 10 6 H 0.000000 7 H 3.960570 0.000000 8 H 3.960602 2.874347 0.000000 9 O 2.082948 3.308226 2.061134 0.000000 10 C 3.889151 3.634101 2.317225 2.853076 0.000000 11 C 4.842703 3.330670 2.642510 3.783677 1.370731 12 C 4.842958 2.642871 3.330016 4.200714 2.403074 13 C 3.889859 2.317018 3.633834 3.807107 2.726417 14 C 3.055526 3.349363 3.955724 3.478702 2.543355 15 C 3.055031 3.955524 3.349829 2.917504 1.506392 16 H 4.279480 4.424441 2.360269 2.953662 1.090466 17 H 5.790016 3.962509 2.926541 4.477136 2.151243 18 H 5.790479 2.927228 3.961742 5.082089 3.375289 19 H 4.280546 2.359659 4.424001 4.480852 3.804285 20 H 2.291612 3.414624 4.281749 3.311506 3.312275 21 H 3.903532 4.980712 4.272287 3.914343 2.123948 22 H 3.904189 4.271798 4.980810 4.543036 3.275818 23 H 2.290895 4.281562 3.415331 2.357677 2.154960 11 12 13 14 15 11 C 0.000000 12 C 1.428975 0.000000 13 C 2.403134 1.370747 0.000000 14 C 2.914736 2.508903 1.506382 0.000000 15 C 2.508876 2.914667 2.543303 1.540235 0.000000 16 H 2.148907 3.402926 3.804309 3.510950 2.195981 17 H 1.085411 2.173394 3.375308 3.997525 3.486879 18 H 2.173418 1.085434 2.151267 3.486895 3.997470 19 H 3.402983 2.148947 1.090463 2.195966 3.510897 20 H 3.838279 3.378811 2.155147 1.108772 2.191663 21 H 3.007474 3.507862 3.275862 2.179000 1.110854 22 H 3.507782 3.007409 2.123869 1.110845 2.178949 23 H 3.378679 3.838217 3.312363 2.191820 1.108709 16 17 18 19 20 16 H 0.000000 17 H 2.509061 0.000000 18 H 4.287684 2.481185 0.000000 19 H 4.872169 4.287696 2.509120 0.000000 20 H 4.168216 4.918857 4.293923 2.463381 0.000000 21 H 2.579194 3.861009 4.535180 4.215221 2.902059 22 H 4.215157 4.535118 3.860885 2.579211 1.768678 23 H 2.463138 4.293732 4.918835 4.168330 2.320702 21 22 23 21 H 0.000000 22 H 2.281435 0.000000 23 H 1.768429 2.902185 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.379550 -0.000464 0.345710 2 8 0 -1.698214 -1.164841 -0.195275 3 6 0 -0.641510 -0.689050 -1.002988 4 6 0 -0.641766 0.690259 -1.002062 5 1 0 -3.412165 -0.000353 -0.027970 6 1 0 -2.263194 -0.000607 1.436732 7 1 0 -0.313762 -1.436349 -1.697670 8 1 0 -0.313638 1.437998 -1.696320 9 8 0 -1.698898 1.164980 -0.194724 10 6 0 1.130452 1.363205 0.114354 11 6 0 2.024042 0.715288 -0.698421 12 6 0 2.024242 -0.713687 -0.699538 13 6 0 1.130951 -1.363211 0.112310 14 6 0 0.693545 -0.771212 1.426616 15 6 0 0.693291 0.769022 1.427767 16 1 0 0.958319 2.436134 0.023192 17 1 0 2.596383 1.242056 -1.455427 18 1 0 2.596903 -1.239128 -1.457257 19 1 0 0.959084 -2.436033 0.019445 20 1 0 -0.305914 -1.161685 1.705880 21 1 0 1.389153 1.139185 2.210552 22 1 0 1.389659 -1.142249 2.208751 23 1 0 -0.306127 1.159017 1.707590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9006371 1.0921303 1.0152298 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1555444599 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000347 -0.000252 -0.000002 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.784727302857E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9998 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 -0.000113766 -0.000109556 0.000049629 2 8 -0.000055426 0.000041402 -0.000086639 3 6 0.001792896 -0.007092593 -0.017602469 4 6 0.001681071 0.004477277 -0.018459690 5 1 0.000042492 0.000016386 0.000000201 6 1 0.000088265 0.000004021 -0.000006518 7 1 -0.000049751 0.000009666 -0.000004657 8 1 0.000018253 -0.000005934 0.000001646 9 8 0.000062942 0.000032664 -0.000055709 10 6 -0.001730100 -0.004489806 0.018485886 11 6 -0.000021561 0.000039679 -0.000007754 12 6 -0.000022564 -0.000011071 0.000026301 13 6 -0.001614303 0.007098478 0.017631636 14 6 -0.000021112 0.000007633 0.000047251 15 6 -0.000037114 -0.000037237 0.000060234 16 1 -0.000007458 -0.000004650 -0.000010034 17 1 0.000001231 -0.000000132 -0.000006044 18 1 0.000012134 -0.000008100 -0.000015409 19 1 -0.000011938 0.000006360 -0.000002994 20 1 -0.000032520 -0.000030093 0.000007986 21 1 0.000000388 0.000003398 -0.000011660 22 1 0.000017083 0.000003520 -0.000016640 23 1 0.000000859 0.000048686 -0.000024551 ------------------------------------------------------------------- Cartesian Forces: Max 0.018485886 RMS 0.004593358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017684449 RMS 0.002099456 Search for a local minimum. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 DE= -1.67D-06 DEPred=-9.88D-07 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 2.9878D+00 4.1253D-02 Trust test= 1.69D+00 RLast= 1.38D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00148 0.00229 0.00580 0.01349 0.01514 Eigenvalues --- 0.01657 0.01801 0.01988 0.02086 0.02203 Eigenvalues --- 0.02322 0.02422 0.02646 0.03243 0.03670 Eigenvalues --- 0.03915 0.04672 0.04966 0.05566 0.05763 Eigenvalues --- 0.06318 0.06764 0.06975 0.07659 0.09475 Eigenvalues --- 0.09756 0.11167 0.13159 0.14141 0.14431 Eigenvalues --- 0.14936 0.15143 0.15686 0.15881 0.17958 Eigenvalues --- 0.18753 0.20258 0.21389 0.25146 0.27336 Eigenvalues --- 0.28593 0.30074 0.30399 0.31080 0.32176 Eigenvalues --- 0.32555 0.33829 0.34765 0.34989 0.35042 Eigenvalues --- 0.35103 0.35393 0.37423 0.37700 0.40088 Eigenvalues --- 0.42129 0.45047 0.46005 0.51391 0.53164 Eigenvalues --- 0.595081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.12984327D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20603 -0.07411 -0.28701 0.14584 0.00925 Iteration 1 RMS(Cart)= 0.00037566 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000248 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74671 -0.00003 0.00004 0.00002 0.00006 2.74678 R2 2.07520 0.00001 0.00001 0.00002 0.00003 2.07523 R3 2.07342 -0.00091 0.00002 0.00008 0.00010 2.07353 R4 2.74734 -0.00033 0.00005 -0.00021 -0.00015 2.74718 R5 2.66940 -0.00043 -0.00009 -0.00007 -0.00016 2.66925 R6 4.45306 0.00152 0.00159 0.00016 0.00175 4.45481 R7 2.60652 -0.00023 0.00010 0.00005 0.00015 2.60666 R8 2.02515 0.00004 -0.00002 0.00012 0.00010 2.02524 R9 4.15740 0.01768 0.00000 0.00000 0.00000 4.15740 R10 2.02543 -0.00001 0.00003 -0.00003 0.00000 2.02542 R11 2.66892 -0.00040 0.00001 0.00007 0.00008 2.66900 R12 4.15740 0.01738 0.00000 0.00000 0.00000 4.15740 R13 4.32917 -0.00023 -0.00062 0.00197 0.00135 4.33052 R14 4.45536 0.00218 0.00191 0.00001 0.00191 4.45728 R15 2.59031 0.00008 -0.00007 0.00012 0.00005 2.59036 R16 2.84667 -0.00018 -0.00006 0.00000 -0.00006 2.84661 R17 2.06068 0.00001 0.00004 0.00002 0.00005 2.06074 R18 2.70037 0.00004 0.00001 -0.00006 -0.00005 2.70032 R19 2.05113 0.00000 -0.00004 0.00002 -0.00002 2.05111 R20 2.59034 0.00001 -0.00001 0.00001 0.00000 2.59033 R21 2.05117 -0.00001 0.00000 -0.00003 -0.00003 2.05114 R22 2.84665 -0.00022 -0.00009 -0.00003 -0.00012 2.84653 R23 2.06068 0.00001 0.00006 0.00001 0.00007 2.06074 R24 2.91062 0.00021 0.00008 -0.00010 -0.00001 2.91061 R25 2.09528 0.00081 0.00009 -0.00006 0.00003 2.09530 R26 2.09919 -0.00001 -0.00009 -0.00002 -0.00011 2.09908 R27 2.09921 -0.00001 -0.00016 0.00000 -0.00016 2.09905 R28 2.09516 0.00096 0.00001 0.00001 0.00002 2.09517 A1 1.89042 0.00000 0.00003 -0.00010 -0.00007 1.89035 A2 1.89682 0.00028 0.00009 0.00007 0.00015 1.89697 A3 1.85914 0.00019 -0.00004 0.00007 0.00003 1.85917 A4 2.02426 -0.00029 -0.00008 -0.00039 -0.00046 2.02380 A5 1.88985 0.00006 -0.00008 0.00018 0.00010 1.88994 A6 1.89662 -0.00019 0.00008 0.00022 0.00030 1.89692 A7 1.86884 -0.00023 0.00003 -0.00008 -0.00005 1.86880 A8 1.54640 -0.00049 -0.00059 0.00007 -0.00052 1.54588 A9 1.58968 0.00084 -0.00048 -0.00034 -0.00082 1.58886 A10 1.91378 0.00011 -0.00001 0.00009 0.00009 1.91387 A11 1.94396 -0.00009 0.00011 0.00004 0.00015 1.94411 A12 2.34314 0.00010 -0.00030 -0.00012 -0.00043 2.34272 A13 2.34221 0.00012 0.00004 0.00018 0.00021 2.34243 A14 1.91415 0.00010 -0.00001 -0.00013 -0.00014 1.91401 A15 1.94435 -0.00009 -0.00017 -0.00002 -0.00019 1.94416 A16 1.78042 0.00098 0.00062 -0.00063 -0.00001 1.78041 A17 1.86866 -0.00015 -0.00001 0.00006 0.00005 1.86870 A18 1.54540 -0.00032 -0.00049 0.00038 -0.00011 1.54529 A19 1.58901 0.00107 -0.00081 -0.00005 -0.00085 1.58816 A20 2.11733 0.00000 -0.00002 0.00012 0.00010 2.11743 A21 2.11579 0.00000 0.00000 -0.00002 -0.00002 2.11577 A22 1.99894 0.00000 -0.00011 0.00010 -0.00002 1.99892 A23 2.06376 0.00005 -0.00007 0.00000 -0.00007 2.06368 A24 2.12692 -0.00002 0.00011 -0.00004 0.00007 2.12699 A25 2.07681 -0.00003 -0.00007 0.00003 -0.00004 2.07678 A26 2.06382 -0.00001 0.00000 -0.00010 -0.00010 2.06373 A27 2.07682 0.00001 -0.00005 0.00004 -0.00001 2.07681 A28 2.12691 0.00000 0.00006 -0.00006 0.00000 2.12690 A29 2.11736 -0.00010 0.00003 0.00010 0.00013 2.11750 A30 2.11584 0.00004 -0.00006 -0.00009 -0.00014 2.11570 A31 1.99893 0.00006 -0.00003 0.00007 0.00004 1.99897 A32 1.97544 0.00018 -0.00007 0.00002 -0.00005 1.97539 A33 1.92101 0.00064 0.00010 -0.00011 -0.00002 1.92099 A34 1.87663 -0.00067 0.00014 0.00014 0.00028 1.87691 A35 1.93032 -0.00053 -0.00025 -0.00009 -0.00033 1.92999 A36 1.91091 0.00030 0.00009 0.00011 0.00020 1.91111 A37 1.84409 0.00006 0.00001 -0.00007 -0.00006 1.84403 A38 1.97549 -0.00014 -0.00001 -0.00007 -0.00008 1.97542 A39 1.87672 -0.00073 0.00012 0.00013 0.00025 1.87697 A40 1.92080 0.00149 -0.00020 0.00005 -0.00015 1.92065 A41 1.91097 0.00057 0.00010 0.00009 0.00020 1.91116 A42 1.93060 -0.00075 -0.00036 -0.00021 -0.00057 1.93004 A43 1.84378 -0.00047 0.00039 0.00003 0.00041 1.84419 A44 1.90695 0.00299 0.00005 0.00036 0.00041 1.90736 A45 0.92883 -0.00055 -0.00012 -0.00017 -0.00029 0.92854 A46 2.16781 0.00153 0.00021 0.00033 0.00054 2.16835 A47 1.90684 0.00226 0.00038 0.00011 0.00049 1.90733 D1 2.04767 -0.00047 0.00122 -0.00003 0.00119 2.04886 D2 -2.65246 0.00026 0.00054 -0.00037 0.00017 -2.65229 D3 -2.02245 -0.00065 0.00120 -0.00054 0.00066 -2.02179 D4 -0.43940 0.00009 0.00052 -0.00088 -0.00036 -0.43976 D5 0.01816 -0.00063 0.00132 -0.00022 0.00110 0.01926 D6 1.60121 0.00010 0.00064 -0.00055 0.00008 1.60129 D7 1.55181 -0.00007 0.00002 -0.00002 -0.00001 1.55180 D8 -2.59756 -0.00006 0.00007 -0.00038 -0.00032 -2.59788 D9 -0.46467 -0.00034 -0.00002 -0.00025 -0.00028 -0.46495 D10 -0.01858 0.00067 -0.00140 0.00035 -0.00105 -0.01963 D11 -1.60063 -0.00036 -0.00041 0.00029 -0.00012 -1.60076 D12 -2.04847 0.00054 -0.00138 0.00035 -0.00103 -2.04950 D13 2.65266 -0.00048 -0.00039 0.00029 -0.00010 2.65255 D14 2.02217 0.00099 -0.00128 0.00057 -0.00071 2.02145 D15 0.44011 -0.00004 -0.00029 0.00051 0.00021 0.44032 D16 -0.01110 0.00036 -0.00074 0.00000 -0.00075 -0.01185 D17 -2.79170 0.00011 -0.00026 0.00001 -0.00025 -2.79195 D18 -1.56217 0.00062 0.00002 0.00003 0.00005 -1.56212 D19 1.94041 0.00037 0.00051 0.00004 0.00055 1.94096 D20 -1.83035 -0.00017 -0.00057 -0.00009 -0.00066 -1.83101 D21 0.03815 -0.00042 -0.00054 -0.00016 -0.00070 0.03746 D22 -2.66498 -0.00027 0.00030 0.00018 0.00048 -2.66450 D23 -0.00072 0.00006 -0.00015 0.00023 0.00008 -0.00064 D24 -0.00045 0.00002 -0.00019 0.00023 0.00004 -0.00041 D25 2.66381 0.00035 -0.00064 0.00028 -0.00036 2.66345 D26 0.01224 -0.00046 0.00098 -0.00037 0.00062 0.01285 D27 1.56206 -0.00047 0.00022 0.00002 0.00024 1.56230 D28 2.79224 -0.00016 0.00069 -0.00026 0.00043 2.79267 D29 -1.94112 -0.00017 -0.00007 0.00012 0.00006 -1.94107 D30 0.33299 0.00018 -0.00010 0.00016 0.00007 0.33305 D31 -1.22746 -0.00150 -0.00039 0.00037 -0.00002 -1.22748 D32 -0.24377 0.00000 0.00010 -0.00018 -0.00008 -0.24385 D33 1.83038 0.00042 0.00012 0.00017 0.00028 1.83066 D34 -2.11209 0.00017 0.00011 -0.00024 -0.00014 -2.11223 D35 -0.03795 0.00060 0.00012 0.00010 0.00022 -0.03772 D36 0.55493 0.00003 0.00021 -0.00029 -0.00008 0.55485 D37 -2.77810 0.00001 0.00001 -0.00035 -0.00034 -2.77844 D38 -2.94323 0.00004 -0.00026 0.00037 0.00011 -2.94312 D39 0.00693 0.00003 -0.00046 0.00031 -0.00015 0.00678 D40 -0.52926 0.00000 -0.00034 0.00006 -0.00028 -0.52954 D41 1.58362 0.00013 -0.00013 0.00022 0.00009 1.58371 D42 -2.69942 -0.00005 0.00029 0.00035 0.00064 -2.69879 D43 2.94662 -0.00001 0.00007 -0.00053 -0.00045 2.94617 D44 -1.22368 0.00012 0.00029 -0.00037 -0.00008 -1.22376 D45 0.77646 -0.00006 0.00071 -0.00024 0.00046 0.77693 D46 -0.00012 0.00002 0.00000 0.00034 0.00034 0.00022 D47 2.95599 0.00000 0.00007 -0.00034 -0.00027 2.95572 D48 -2.95590 0.00003 0.00018 0.00040 0.00058 -2.95532 D49 0.00021 0.00001 0.00025 -0.00028 -0.00003 0.00018 D50 -0.55474 0.00001 -0.00010 -0.00016 -0.00026 -0.55500 D51 2.94317 -0.00001 0.00010 -0.00049 -0.00038 2.94278 D52 2.77794 0.00003 -0.00016 0.00053 0.00037 2.77831 D53 -0.00734 0.00001 0.00005 0.00020 0.00025 -0.00709 D54 0.52914 0.00002 -0.00005 -0.00004 -0.00008 0.52906 D55 2.69905 -0.00005 -0.00036 -0.00022 -0.00057 2.69848 D56 -1.58358 -0.00001 -0.00022 -0.00029 -0.00050 -1.58408 D57 -2.94650 0.00003 -0.00025 0.00024 -0.00001 -2.94651 D58 -0.77659 -0.00004 -0.00055 0.00006 -0.00050 -0.77709 D59 1.22397 0.00000 -0.00042 -0.00001 -0.00043 1.22354 D60 0.00003 -0.00002 0.00023 0.00011 0.00034 0.00037 D61 -2.09339 0.00060 0.00001 -0.00008 -0.00007 -2.09346 D62 2.16485 0.00126 -0.00032 -0.00004 -0.00036 2.16449 D63 -2.16479 -0.00059 0.00035 0.00031 0.00066 -2.16414 D64 2.02497 0.00002 0.00012 0.00012 0.00025 2.02522 D65 0.00002 0.00069 -0.00020 0.00016 -0.00004 -0.00002 D66 2.09327 -0.00054 0.00043 0.00038 0.00080 2.09407 D67 -0.00015 0.00008 0.00020 0.00019 0.00040 0.00024 D68 -2.02511 0.00074 -0.00012 0.00023 0.00011 -2.02500 D69 -0.75455 -0.00112 0.00057 0.00021 0.00078 -0.75377 D70 1.44119 -0.00080 0.00037 0.00010 0.00047 1.44166 D71 -2.77570 -0.00069 0.00035 0.00014 0.00050 -2.77520 D72 1.76735 0.00148 -0.00032 -0.00033 -0.00065 1.76671 D73 0.75454 0.00085 -0.00039 -0.00019 -0.00058 0.75396 D74 -0.42851 0.00112 0.00010 -0.00013 -0.00003 -0.42854 D75 -1.44133 0.00048 0.00003 0.00001 0.00004 -1.44129 D76 -2.49484 0.00110 -0.00006 -0.00014 -0.00020 -2.49505 D77 2.77553 0.00047 -0.00013 0.00000 -0.00013 2.77539 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001512 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-2.534322D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4535 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0981 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0972 -DE/DX = -0.0009 ! ! R4 R(1,9) 1.4538 -DE/DX = -0.0003 ! ! R5 R(2,3) 1.4126 -DE/DX = -0.0004 ! ! R6 R(2,20) 2.3565 -DE/DX = 0.0015 ! ! R7 R(3,4) 1.3793 -DE/DX = -0.0002 ! ! R8 R(3,7) 1.0717 -DE/DX = 0.0 ! ! R9 R(3,13) 2.2 -DE/DX = 0.0177 ! ! R10 R(4,8) 1.0718 -DE/DX = 0.0 ! ! R11 R(4,9) 1.4123 -DE/DX = -0.0004 ! ! R12 R(4,10) 2.2 -DE/DX = 0.0174 ! ! R13 R(6,23) 2.2909 -DE/DX = -0.0002 ! ! R14 R(9,23) 2.3577 -DE/DX = 0.0022 ! ! R15 R(10,11) 1.3707 -DE/DX = 0.0001 ! ! R16 R(10,15) 1.5064 -DE/DX = -0.0002 ! ! R17 R(10,16) 1.0905 -DE/DX = 0.0 ! ! R18 R(11,12) 1.429 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0854 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3707 -DE/DX = 0.0 ! ! R21 R(12,18) 1.0854 -DE/DX = 0.0 ! ! R22 R(13,14) 1.5064 -DE/DX = -0.0002 ! ! R23 R(13,19) 1.0905 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5402 -DE/DX = 0.0002 ! ! R25 R(14,20) 1.1088 -DE/DX = 0.0008 ! ! R26 R(14,22) 1.1108 -DE/DX = 0.0 ! ! R27 R(15,21) 1.1109 -DE/DX = 0.0 ! ! R28 R(15,23) 1.1087 -DE/DX = 0.001 ! ! A1 A(2,1,5) 108.3133 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.6799 -DE/DX = 0.0003 ! ! A3 A(2,1,9) 106.5207 -DE/DX = 0.0002 ! ! A4 A(5,1,6) 115.9816 -DE/DX = -0.0003 ! ! A5 A(5,1,9) 108.2803 -DE/DX = 0.0001 ! ! A6 A(6,1,9) 108.6684 -DE/DX = -0.0002 ! ! A7 A(1,2,3) 107.0769 -DE/DX = -0.0002 ! ! A8 A(1,2,20) 88.6023 -DE/DX = -0.0005 ! ! A9 A(3,2,20) 91.0817 -DE/DX = 0.0008 ! ! A10 A(2,3,4) 109.6517 -DE/DX = 0.0001 ! ! A11 A(2,3,7) 111.3806 -DE/DX = -0.0001 ! ! A12 A(4,3,7) 134.2523 -DE/DX = 0.0001 ! ! A13 A(3,4,8) 134.1988 -DE/DX = 0.0001 ! ! A14 A(3,4,9) 109.6728 -DE/DX = 0.0001 ! ! A15 A(8,4,9) 111.403 -DE/DX = -0.0001 ! ! A16 A(1,6,23) 102.0107 -DE/DX = 0.001 ! ! A17 A(1,9,4) 107.0662 -DE/DX = -0.0002 ! ! A18 A(1,9,23) 88.545 -DE/DX = -0.0003 ! ! A19 A(4,9,23) 91.0434 -DE/DX = 0.0011 ! ! A20 A(11,10,15) 121.3142 -DE/DX = 0.0 ! ! A21 A(11,10,16) 121.2258 -DE/DX = 0.0 ! ! A22 A(15,10,16) 114.5305 -DE/DX = 0.0 ! ! A23 A(10,11,12) 118.2445 -DE/DX = 0.0 ! ! A24 A(10,11,17) 121.8636 -DE/DX = 0.0 ! ! A25 A(12,11,17) 118.9926 -DE/DX = 0.0 ! ! A26 A(11,12,13) 118.2482 -DE/DX = 0.0 ! ! A27 A(11,12,18) 118.9931 -DE/DX = 0.0 ! ! A28 A(13,12,18) 121.8628 -DE/DX = 0.0 ! ! A29 A(12,13,14) 121.3159 -DE/DX = -0.0001 ! ! A30 A(12,13,19) 121.2286 -DE/DX = 0.0 ! ! A31 A(14,13,19) 114.5302 -DE/DX = 0.0001 ! ! A32 A(13,14,15) 113.1845 -DE/DX = 0.0002 ! ! A33 A(13,14,20) 110.0655 -DE/DX = 0.0006 ! ! A34 A(13,14,22) 107.523 -DE/DX = -0.0007 ! ! A35 A(15,14,20) 110.5993 -DE/DX = -0.0005 ! ! A36 A(15,14,22) 109.4868 -DE/DX = 0.0003 ! ! A37 A(20,14,22) 105.6586 -DE/DX = 0.0001 ! ! A38 A(10,15,14) 113.1875 -DE/DX = -0.0001 ! ! A39 A(10,15,21) 107.5279 -DE/DX = -0.0007 ! ! A40 A(10,15,23) 110.0539 -DE/DX = 0.0015 ! ! A41 A(14,15,21) 109.4903 -DE/DX = 0.0006 ! ! A42 A(14,15,23) 110.6154 -DE/DX = -0.0008 ! ! A43 A(21,15,23) 105.641 -DE/DX = -0.0005 ! ! A44 A(2,20,14) 109.2604 -DE/DX = 0.003 ! ! A45 A(6,23,9) 53.218 -DE/DX = -0.0006 ! ! A46 A(6,23,15) 124.2064 -DE/DX = 0.0015 ! ! A47 A(9,23,15) 109.254 -DE/DX = 0.0023 ! ! D1 D(5,1,2,3) 117.3229 -DE/DX = -0.0005 ! ! D2 D(5,1,2,20) -151.9748 -DE/DX = 0.0003 ! ! D3 D(6,1,2,3) -115.8779 -DE/DX = -0.0006 ! ! D4 D(6,1,2,20) -25.1755 -DE/DX = 0.0001 ! ! D5 D(9,1,2,3) 1.0404 -DE/DX = -0.0006 ! ! D6 D(9,1,2,20) 91.7428 -DE/DX = 0.0001 ! ! D7 D(2,1,6,23) 88.9121 -DE/DX = -0.0001 ! ! D8 D(5,1,6,23) -148.8295 -DE/DX = -0.0001 ! ! D9 D(9,1,6,23) -26.6236 -DE/DX = -0.0003 ! ! D10 D(2,1,9,4) -1.0644 -DE/DX = 0.0007 ! ! D11 D(2,1,9,23) -91.7095 -DE/DX = -0.0004 ! ! D12 D(5,1,9,4) -117.3689 -DE/DX = 0.0005 ! ! D13 D(5,1,9,23) 151.986 -DE/DX = -0.0005 ! ! D14 D(6,1,9,4) 115.8615 -DE/DX = 0.001 ! ! D15 D(6,1,9,23) 25.2165 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.6359 -DE/DX = 0.0004 ! ! D17 D(1,2,3,7) -159.9527 -DE/DX = 0.0001 ! ! D18 D(20,2,3,4) -89.5059 -DE/DX = 0.0006 ! ! D19 D(20,2,3,7) 111.1773 -DE/DX = 0.0004 ! ! D20 D(1,2,20,14) -104.8716 -DE/DX = -0.0002 ! ! D21 D(3,2,20,14) 2.1861 -DE/DX = -0.0004 ! ! D22 D(2,3,4,8) -152.6921 -DE/DX = -0.0003 ! ! D23 D(2,3,4,9) -0.0413 -DE/DX = 0.0001 ! ! D24 D(7,3,4,8) -0.0258 -DE/DX = 0.0 ! ! D25 D(7,3,4,9) 152.625 -DE/DX = 0.0003 ! ! D26 D(3,4,9,1) 0.7011 -DE/DX = -0.0005 ! ! D27 D(3,4,9,23) 89.4993 -DE/DX = -0.0005 ! ! D28 D(8,4,9,1) 159.9836 -DE/DX = -0.0002 ! ! D29 D(8,4,9,23) -111.2182 -DE/DX = -0.0002 ! ! D30 D(1,6,23,9) 19.0787 -DE/DX = 0.0002 ! ! D31 D(1,6,23,15) -70.328 -DE/DX = -0.0015 ! ! D32 D(1,9,23,6) -13.9671 -DE/DX = 0.0 ! ! D33 D(1,9,23,15) 104.8729 -DE/DX = 0.0004 ! ! D34 D(4,9,23,6) -121.0141 -DE/DX = 0.0002 ! ! D35 D(4,9,23,15) -2.1741 -DE/DX = 0.0006 ! ! D36 D(15,10,11,12) 31.7949 -DE/DX = 0.0 ! ! D37 D(15,10,11,17) -159.1735 -DE/DX = 0.0 ! ! D38 D(16,10,11,12) -168.6345 -DE/DX = 0.0 ! ! D39 D(16,10,11,17) 0.3971 -DE/DX = 0.0 ! ! D40 D(11,10,15,14) -30.3246 -DE/DX = 0.0 ! ! D41 D(11,10,15,21) 90.7347 -DE/DX = 0.0001 ! ! D42 D(11,10,15,23) -154.6656 -DE/DX = -0.0001 ! ! D43 D(16,10,15,14) 168.8289 -DE/DX = 0.0 ! ! D44 D(16,10,15,21) -70.1118 -DE/DX = 0.0001 ! ! D45 D(16,10,15,23) 44.4879 -DE/DX = -0.0001 ! ! D46 D(10,11,12,13) -0.0068 -DE/DX = 0.0 ! ! D47 D(10,11,12,18) 169.3659 -DE/DX = 0.0 ! ! D48 D(17,11,12,13) -169.3604 -DE/DX = 0.0 ! ! D49 D(17,11,12,18) 0.0123 -DE/DX = 0.0 ! ! D50 D(11,12,13,14) -31.7841 -DE/DX = 0.0 ! ! D51 D(11,12,13,19) 168.631 -DE/DX = 0.0 ! ! D52 D(18,12,13,14) 159.1644 -DE/DX = 0.0 ! ! D53 D(18,12,13,19) -0.4204 -DE/DX = 0.0 ! ! D54 D(12,13,14,15) 30.3175 -DE/DX = 0.0 ! ! D55 D(12,13,14,20) 154.6441 -DE/DX = 0.0 ! ! D56 D(12,13,14,22) -90.7322 -DE/DX = 0.0 ! ! D57 D(19,13,14,15) -168.8221 -DE/DX = 0.0 ! ! D58 D(19,13,14,20) -44.4955 -DE/DX = 0.0 ! ! D59 D(19,13,14,22) 70.1282 -DE/DX = 0.0 ! ! D60 D(13,14,15,10) 0.0019 -DE/DX = 0.0 ! ! D61 D(13,14,15,21) -119.9422 -DE/DX = 0.0006 ! ! D62 D(13,14,15,23) 124.0365 -DE/DX = 0.0013 ! ! D63 D(20,14,15,10) -124.0335 -DE/DX = -0.0006 ! ! D64 D(20,14,15,21) 116.0225 -DE/DX = 0.0 ! ! D65 D(20,14,15,23) 0.0012 -DE/DX = 0.0007 ! ! D66 D(22,14,15,10) 119.9353 -DE/DX = -0.0005 ! ! D67 D(22,14,15,21) -0.0088 -DE/DX = 0.0001 ! ! D68 D(22,14,15,23) -116.0301 -DE/DX = 0.0007 ! ! D69 D(13,14,20,2) -43.2326 -DE/DX = -0.0011 ! ! D70 D(15,14,20,2) 82.5741 -DE/DX = -0.0008 ! ! D71 D(22,14,20,2) -159.0361 -DE/DX = -0.0007 ! ! D72 D(10,15,23,6) 101.2619 -DE/DX = 0.0015 ! ! D73 D(10,15,23,9) 43.2318 -DE/DX = 0.0008 ! ! D74 D(14,15,23,6) -24.5518 -DE/DX = 0.0011 ! ! D75 D(14,15,23,9) -82.582 -DE/DX = 0.0005 ! ! D76 D(21,15,23,6) -142.944 -DE/DX = 0.0011 ! ! D77 D(21,15,23,9) 159.0259 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.279702 -0.313620 -0.282863 2 8 0 -5.110541 0.872430 -0.157758 3 6 0 -6.400875 0.437271 0.217841 4 6 0 -6.416043 -0.938426 0.316425 5 1 0 -3.945143 -0.392102 -1.325859 6 1 0 -3.486778 -0.268680 0.474184 7 1 0 -7.142394 1.179611 -0.000195 8 1 0 -7.174861 -1.687189 0.205410 9 8 0 -5.136809 -1.451343 0.007946 10 6 0 -6.621845 -1.458823 2.444060 11 6 0 -7.803517 -0.783731 2.607787 12 6 0 -7.787889 0.641493 2.505506 13 6 0 -6.592030 1.260448 2.249058 14 6 0 -5.291080 0.687287 2.747257 15 6 0 -5.307944 -0.848909 2.857439 16 1 0 -6.601429 -2.543010 2.328996 17 1 0 -8.758559 -1.298746 2.635566 18 1 0 -8.731441 1.175941 2.458175 19 1 0 -6.548145 2.316378 1.980366 20 1 0 -4.455161 1.022864 2.100725 21 1 0 -5.117241 -1.147087 3.910396 22 1 0 -5.092417 1.128370 3.747235 23 1 0 -4.480692 -1.291744 2.266857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453499 0.000000 3 C 2.305194 1.412586 0.000000 4 C 2.305100 2.282189 1.379309 0.000000 5 H 1.098148 2.078859 3.016868 3.016772 0.000000 6 H 1.097209 2.082808 3.009326 3.008994 1.861582 7 H 3.241088 2.060974 1.071661 2.261397 3.801327 8 H 3.241459 3.308317 2.261093 1.071809 3.801725 9 O 1.453829 2.329822 2.282276 1.412333 2.078724 10 C 3.772696 3.806342 2.932585 2.199999 4.744989 11 C 4.581936 4.200384 3.028216 2.683161 5.523947 12 C 4.581988 3.783451 2.683081 3.028231 5.523982 13 C 3.772953 2.852741 2.200000 2.932761 4.745204 14 C 3.347585 2.916502 2.773463 3.133278 4.423449 15 C 3.347434 3.477555 3.133088 2.773563 4.423334 16 H 4.145166 4.480170 3.657769 2.580600 5.004021 17 H 5.435795 5.081801 3.797081 3.315965 6.299513 18 H 5.435997 4.477292 3.316062 3.797198 6.299708 19 H 4.145470 2.953517 2.580547 3.657854 5.004259 20 H 2.738333 2.356459 2.770194 3.297794 3.742155 21 H 4.356554 4.541847 4.218160 3.827147 5.418689 22 H 4.356780 3.913413 3.827049 4.218304 5.418889 23 H 2.738283 3.310455 3.297736 2.770307 3.742162 6 7 8 9 10 6 H 0.000000 7 H 3.960570 0.000000 8 H 3.960602 2.874347 0.000000 9 O 2.082948 3.308226 2.061134 0.000000 10 C 3.889151 3.634101 2.317225 2.853076 0.000000 11 C 4.842703 3.330670 2.642510 3.783677 1.370731 12 C 4.842958 2.642871 3.330016 4.200714 2.403074 13 C 3.889859 2.317018 3.633834 3.807107 2.726417 14 C 3.055526 3.349363 3.955724 3.478702 2.543355 15 C 3.055031 3.955524 3.349829 2.917504 1.506392 16 H 4.279480 4.424441 2.360269 2.953662 1.090466 17 H 5.790016 3.962509 2.926541 4.477136 2.151243 18 H 5.790479 2.927228 3.961742 5.082089 3.375289 19 H 4.280546 2.359659 4.424001 4.480852 3.804285 20 H 2.291612 3.414624 4.281749 3.311506 3.312275 21 H 3.903532 4.980712 4.272287 3.914343 2.123948 22 H 3.904189 4.271798 4.980810 4.543036 3.275818 23 H 2.290895 4.281562 3.415331 2.357677 2.154960 11 12 13 14 15 11 C 0.000000 12 C 1.428975 0.000000 13 C 2.403134 1.370747 0.000000 14 C 2.914736 2.508903 1.506382 0.000000 15 C 2.508876 2.914667 2.543303 1.540235 0.000000 16 H 2.148907 3.402926 3.804309 3.510950 2.195981 17 H 1.085411 2.173394 3.375308 3.997525 3.486879 18 H 2.173418 1.085434 2.151267 3.486895 3.997470 19 H 3.402983 2.148947 1.090463 2.195966 3.510897 20 H 3.838279 3.378811 2.155147 1.108772 2.191663 21 H 3.007474 3.507862 3.275862 2.179000 1.110854 22 H 3.507782 3.007409 2.123869 1.110845 2.178949 23 H 3.378679 3.838217 3.312363 2.191820 1.108709 16 17 18 19 20 16 H 0.000000 17 H 2.509061 0.000000 18 H 4.287684 2.481185 0.000000 19 H 4.872169 4.287696 2.509120 0.000000 20 H 4.168216 4.918857 4.293923 2.463381 0.000000 21 H 2.579194 3.861009 4.535180 4.215221 2.902059 22 H 4.215157 4.535118 3.860885 2.579211 1.768678 23 H 2.463138 4.293732 4.918835 4.168330 2.320702 21 22 23 21 H 0.000000 22 H 2.281435 0.000000 23 H 1.768429 2.902185 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.379550 -0.000464 0.345710 2 8 0 -1.698214 -1.164841 -0.195275 3 6 0 -0.641510 -0.689050 -1.002988 4 6 0 -0.641766 0.690259 -1.002062 5 1 0 -3.412165 -0.000353 -0.027970 6 1 0 -2.263194 -0.000607 1.436732 7 1 0 -0.313762 -1.436349 -1.697670 8 1 0 -0.313638 1.437998 -1.696320 9 8 0 -1.698898 1.164980 -0.194724 10 6 0 1.130452 1.363205 0.114354 11 6 0 2.024042 0.715288 -0.698421 12 6 0 2.024242 -0.713687 -0.699538 13 6 0 1.130951 -1.363211 0.112310 14 6 0 0.693545 -0.771212 1.426616 15 6 0 0.693291 0.769022 1.427767 16 1 0 0.958319 2.436134 0.023192 17 1 0 2.596383 1.242056 -1.455427 18 1 0 2.596903 -1.239128 -1.457257 19 1 0 0.959084 -2.436033 0.019445 20 1 0 -0.305914 -1.161685 1.705880 21 1 0 1.389153 1.139185 2.210552 22 1 0 1.389659 -1.142249 2.208751 23 1 0 -0.306127 1.159017 1.707590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9006371 1.0921303 1.0152298 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17262 -1.08433 -1.06297 -0.97338 -0.94828 Alpha occ. eigenvalues -- -0.94728 -0.87422 -0.80670 -0.78751 -0.76307 Alpha occ. eigenvalues -- -0.65838 -0.64668 -0.62573 -0.59776 -0.57427 Alpha occ. eigenvalues -- -0.57104 -0.55768 -0.52672 -0.50682 -0.50195 Alpha occ. eigenvalues -- -0.48982 -0.48867 -0.47550 -0.46292 -0.43235 Alpha occ. eigenvalues -- -0.42544 -0.42229 -0.39434 -0.31122 -0.30376 Alpha virt. eigenvalues -- 0.01589 0.01747 0.05809 0.07792 0.08453 Alpha virt. eigenvalues -- 0.10753 0.15041 0.15313 0.15870 0.16918 Alpha virt. eigenvalues -- 0.17711 0.17764 0.18340 0.18450 0.19848 Alpha virt. eigenvalues -- 0.20440 0.20841 0.20867 0.21620 0.21747 Alpha virt. eigenvalues -- 0.22333 0.23069 0.23405 0.23764 0.23980 Alpha virt. eigenvalues -- 0.24101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.792690 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.421758 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.999698 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.999569 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872187 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875414 7 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.815762 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.815756 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.421653 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.085830 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.203796 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.203913 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 4.085685 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.257357 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.257353 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.869421 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.858175 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858161 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.869430 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.856404 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861764 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861758 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.856465 Mulliken charges: 1 1 C 0.207310 2 O -0.421758 3 C 0.000302 4 C 0.000431 5 H 0.127813 6 H 0.124586 7 H 0.184238 8 H 0.184244 9 O -0.421653 10 C -0.085830 11 C -0.203796 12 C -0.203913 13 C -0.085685 14 C -0.257357 15 C -0.257353 16 H 0.130579 17 H 0.141825 18 H 0.141839 19 H 0.130570 20 H 0.143596 21 H 0.138236 22 H 0.138242 23 H 0.143535 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.459708 2 O -0.421758 3 C 0.184540 4 C 0.184675 9 O -0.421653 10 C 0.044749 11 C -0.061971 12 C -0.062075 13 C 0.044885 14 C 0.024481 15 C 0.024418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1900 Y= -0.0004 Z= 0.2596 Tot= 0.3217 N-N= 3.831555444599D+02 E-N=-6.899839919755D+02 KE=-3.755535089683D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C9H12O2|NW1315|20-Mar-201 8|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultra fine||Title Card Required||0,1|C,-4.2797015067,-0.3136197075,-0.282862 8517|O,-5.1105409466,0.8724298303,-0.1577581105|C,-6.4008753669,0.4372 712558,0.2178408337|C,-6.4160430645,-0.9384261801,0.3164249776|H,-3.94 51427336,-0.3921022146,-1.3258588661|H,-3.486777807,-0.2686801165,0.47 41840507|H,-7.1423942514,1.1796112139,-0.0001947077|H,-7.1748613302,-1 .68718897,0.20541016|O,-5.1368089731,-1.4513434517,0.0079455765|C,-6.6 2184521,-1.4588232422,2.444059851|C,-7.8035167621,-0.7837312533,2.6077 870635|C,-7.7878887733,0.641493259,2.5055058041|C,-6.5920303847,1.2604 477756,2.2490577564|C,-5.2910803969,0.6872872477,2.7472567784|C,-5.307 9436762,-0.8489087513,2.8574391489|H,-6.6014286337,-2.5430097412,2.328 9960969|H,-8.7585588656,-1.2987456456,2.6355662192|H,-8.7314413664,1.1 759410917,2.4581746402|H,-6.5481446735,2.316377679,1.9803658638|H,-4.4 551611886,1.0228637212,2.1007250819|H,-5.1172407755,-1.1470870219,3.91 03964416|H,-5.0924172621,1.1283703274,3.7472349752|H,-4.4806924314,-1. 2917438057,2.2668570462||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0078 473|RMSD=4.106e-009|RMSF=4.593e-003|Dipole=0.1265124,-0.0010958,0.0032 493|PG=C01 [X(C9H12O2)]||@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 10 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 16:14:29 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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=3900000,70=2,71=2,75=-5,116=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts minimum.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.2797015067,-0.3136197075,-0.2828628517 O,0,-5.1105409466,0.8724298303,-0.1577581105 C,0,-6.4008753669,0.4372712558,0.2178408337 C,0,-6.4160430645,-0.9384261801,0.3164249776 H,0,-3.9451427336,-0.3921022146,-1.3258588661 H,0,-3.486777807,-0.2686801165,0.4741840507 H,0,-7.1423942514,1.1796112139,-0.0001947077 H,0,-7.1748613302,-1.68718897,0.20541016 O,0,-5.1368089731,-1.4513434517,0.0079455765 C,0,-6.62184521,-1.4588232422,2.444059851 C,0,-7.8035167621,-0.7837312533,2.6077870635 C,0,-7.7878887733,0.641493259,2.5055058041 C,0,-6.5920303847,1.2604477756,2.2490577564 C,0,-5.2910803969,0.6872872477,2.7472567784 C,0,-5.3079436762,-0.8489087513,2.8574391489 H,0,-6.6014286337,-2.5430097412,2.3289960969 H,0,-8.7585588656,-1.2987456456,2.6355662192 H,0,-8.7314413664,1.1759410917,2.4581746402 H,0,-6.5481446735,2.316377679,1.9803658638 H,0,-4.4551611886,1.0228637212,2.1007250819 H,0,-5.1172407755,-1.1470870219,3.9103964416 H,0,-5.0924172621,1.1283703274,3.7472349752 H,0,-4.4806924314,-1.2917438057,2.2668570462 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4535 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0981 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0972 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4538 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4126 calculate D2E/DX2 analytically ! ! R6 R(2,20) 2.3565 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3793 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0717 calculate D2E/DX2 analytically ! ! R9 R(3,13) 2.2 frozen, calculate D2E/DX2 analyt! ! R10 R(4,8) 1.0718 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.4123 calculate D2E/DX2 analytically ! ! R12 R(4,10) 2.2 frozen, calculate D2E/DX2 analyt! ! R13 R(6,23) 2.2909 calculate D2E/DX2 analytically ! ! R14 R(9,23) 2.3577 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.3707 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.5064 calculate D2E/DX2 analytically ! ! R17 R(10,16) 1.0905 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.429 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.0854 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.3707 calculate D2E/DX2 analytically ! ! R21 R(12,18) 1.0854 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.5064 calculate D2E/DX2 analytically ! ! R23 R(13,19) 1.0905 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5402 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.1088 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.1108 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.1109 calculate D2E/DX2 analytically ! ! R28 R(15,23) 1.1087 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.3133 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 108.6799 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 106.5207 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 115.9816 calculate D2E/DX2 analytically ! ! A5 A(5,1,9) 108.2803 calculate D2E/DX2 analytically ! ! A6 A(6,1,9) 108.6684 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.0769 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 88.6023 calculate D2E/DX2 analytically ! ! A9 A(3,2,20) 91.0817 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.6517 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 111.3806 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 134.2523 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 134.1988 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 109.6728 calculate D2E/DX2 analytically ! ! A15 A(8,4,9) 111.403 calculate D2E/DX2 analytically ! ! A16 A(1,6,23) 102.0107 calculate D2E/DX2 analytically ! ! A17 A(1,9,4) 107.0662 calculate D2E/DX2 analytically ! ! A18 A(1,9,23) 88.545 calculate D2E/DX2 analytically ! ! A19 A(4,9,23) 91.0434 calculate D2E/DX2 analytically ! ! A20 A(11,10,15) 121.3142 calculate D2E/DX2 analytically ! ! A21 A(11,10,16) 121.2258 calculate D2E/DX2 analytically ! ! A22 A(15,10,16) 114.5305 calculate D2E/DX2 analytically ! ! A23 A(10,11,12) 118.2445 calculate D2E/DX2 analytically ! ! A24 A(10,11,17) 121.8636 calculate D2E/DX2 analytically ! ! A25 A(12,11,17) 118.9926 calculate D2E/DX2 analytically ! ! A26 A(11,12,13) 118.2482 calculate D2E/DX2 analytically ! ! A27 A(11,12,18) 118.9931 calculate D2E/DX2 analytically ! ! A28 A(13,12,18) 121.8628 calculate D2E/DX2 analytically ! ! A29 A(12,13,14) 121.3159 calculate D2E/DX2 analytically ! ! A30 A(12,13,19) 121.2286 calculate D2E/DX2 analytically ! ! A31 A(14,13,19) 114.5302 calculate D2E/DX2 analytically ! ! A32 A(13,14,15) 113.1845 calculate D2E/DX2 analytically ! ! A33 A(13,14,20) 110.0655 calculate D2E/DX2 analytically ! ! A34 A(13,14,22) 107.523 calculate D2E/DX2 analytically ! ! A35 A(15,14,20) 110.5993 calculate D2E/DX2 analytically ! ! A36 A(15,14,22) 109.4868 calculate D2E/DX2 analytically ! ! A37 A(20,14,22) 105.6586 calculate D2E/DX2 analytically ! ! A38 A(10,15,14) 113.1875 calculate D2E/DX2 analytically ! ! A39 A(10,15,21) 107.5279 calculate D2E/DX2 analytically ! ! A40 A(10,15,23) 110.0539 calculate D2E/DX2 analytically ! ! A41 A(14,15,21) 109.4903 calculate D2E/DX2 analytically ! ! A42 A(14,15,23) 110.6154 calculate D2E/DX2 analytically ! ! A43 A(21,15,23) 105.641 calculate D2E/DX2 analytically ! ! A44 A(2,20,14) 109.2604 calculate D2E/DX2 analytically ! ! A45 A(6,23,9) 53.218 calculate D2E/DX2 analytically ! ! A46 A(6,23,15) 124.2064 calculate D2E/DX2 analytically ! ! A47 A(9,23,15) 109.254 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 117.3229 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,20) -151.9748 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -115.8779 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,20) -25.1755 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) 1.0404 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,20) 91.7428 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,23) 88.9121 calculate D2E/DX2 analytically ! ! D8 D(5,1,6,23) -148.8295 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,23) -26.6236 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,4) -1.0644 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,23) -91.7095 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,4) -117.3689 calculate D2E/DX2 analytically ! ! D13 D(5,1,9,23) 151.986 calculate D2E/DX2 analytically ! ! D14 D(6,1,9,4) 115.8615 calculate D2E/DX2 analytically ! ! D15 D(6,1,9,23) 25.2165 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.6359 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) -159.9527 calculate D2E/DX2 analytically ! ! D18 D(20,2,3,4) -89.5059 calculate D2E/DX2 analytically ! ! D19 D(20,2,3,7) 111.1773 calculate D2E/DX2 analytically ! ! D20 D(1,2,20,14) -104.8716 calculate D2E/DX2 analytically ! ! D21 D(3,2,20,14) 2.1861 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,8) -152.6921 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,9) -0.0413 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,8) -0.0258 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,9) 152.625 calculate D2E/DX2 analytically ! ! D26 D(3,4,9,1) 0.7011 calculate D2E/DX2 analytically ! ! D27 D(3,4,9,23) 89.4993 calculate D2E/DX2 analytically ! ! D28 D(8,4,9,1) 159.9836 calculate D2E/DX2 analytically ! ! D29 D(8,4,9,23) -111.2182 calculate D2E/DX2 analytically ! ! D30 D(1,6,23,9) 19.0787 calculate D2E/DX2 analytically ! ! D31 D(1,6,23,15) -70.328 calculate D2E/DX2 analytically ! ! D32 D(1,9,23,6) -13.9671 calculate D2E/DX2 analytically ! ! D33 D(1,9,23,15) 104.8729 calculate D2E/DX2 analytically ! ! D34 D(4,9,23,6) -121.0141 calculate D2E/DX2 analytically ! ! D35 D(4,9,23,15) -2.1741 calculate D2E/DX2 analytically ! ! D36 D(15,10,11,12) 31.7949 calculate D2E/DX2 analytically ! ! D37 D(15,10,11,17) -159.1735 calculate D2E/DX2 analytically ! ! D38 D(16,10,11,12) -168.6345 calculate D2E/DX2 analytically ! ! D39 D(16,10,11,17) 0.3971 calculate D2E/DX2 analytically ! ! D40 D(11,10,15,14) -30.3246 calculate D2E/DX2 analytically ! ! D41 D(11,10,15,21) 90.7347 calculate D2E/DX2 analytically ! ! D42 D(11,10,15,23) -154.6656 calculate D2E/DX2 analytically ! ! D43 D(16,10,15,14) 168.8289 calculate D2E/DX2 analytically ! ! D44 D(16,10,15,21) -70.1118 calculate D2E/DX2 analytically ! ! D45 D(16,10,15,23) 44.4879 calculate D2E/DX2 analytically ! ! D46 D(10,11,12,13) -0.0068 calculate D2E/DX2 analytically ! ! D47 D(10,11,12,18) 169.3659 calculate D2E/DX2 analytically ! ! D48 D(17,11,12,13) -169.3604 calculate D2E/DX2 analytically ! ! D49 D(17,11,12,18) 0.0123 calculate D2E/DX2 analytically ! ! D50 D(11,12,13,14) -31.7841 calculate D2E/DX2 analytically ! ! D51 D(11,12,13,19) 168.631 calculate D2E/DX2 analytically ! ! D52 D(18,12,13,14) 159.1644 calculate D2E/DX2 analytically ! ! D53 D(18,12,13,19) -0.4204 calculate D2E/DX2 analytically ! ! D54 D(12,13,14,15) 30.3175 calculate D2E/DX2 analytically ! ! D55 D(12,13,14,20) 154.6441 calculate D2E/DX2 analytically ! ! D56 D(12,13,14,22) -90.7322 calculate D2E/DX2 analytically ! ! D57 D(19,13,14,15) -168.8221 calculate D2E/DX2 analytically ! ! D58 D(19,13,14,20) -44.4955 calculate D2E/DX2 analytically ! ! D59 D(19,13,14,22) 70.1282 calculate D2E/DX2 analytically ! ! D60 D(13,14,15,10) 0.0019 calculate D2E/DX2 analytically ! ! D61 D(13,14,15,21) -119.9422 calculate D2E/DX2 analytically ! ! D62 D(13,14,15,23) 124.0365 calculate D2E/DX2 analytically ! ! D63 D(20,14,15,10) -124.0335 calculate D2E/DX2 analytically ! ! D64 D(20,14,15,21) 116.0225 calculate D2E/DX2 analytically ! ! D65 D(20,14,15,23) 0.0012 calculate D2E/DX2 analytically ! ! D66 D(22,14,15,10) 119.9353 calculate D2E/DX2 analytically ! ! D67 D(22,14,15,21) -0.0088 calculate D2E/DX2 analytically ! ! D68 D(22,14,15,23) -116.0301 calculate D2E/DX2 analytically ! ! D69 D(13,14,20,2) -43.2326 calculate D2E/DX2 analytically ! ! D70 D(15,14,20,2) 82.5741 calculate D2E/DX2 analytically ! ! D71 D(22,14,20,2) -159.0361 calculate D2E/DX2 analytically ! ! D72 D(10,15,23,6) 101.2619 calculate D2E/DX2 analytically ! ! D73 D(10,15,23,9) 43.2318 calculate D2E/DX2 analytically ! ! D74 D(14,15,23,6) -24.5518 calculate D2E/DX2 analytically ! ! D75 D(14,15,23,9) -82.582 calculate D2E/DX2 analytically ! ! D76 D(21,15,23,6) -142.944 calculate D2E/DX2 analytically ! ! D77 D(21,15,23,9) 159.0259 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.279702 -0.313620 -0.282863 2 8 0 -5.110541 0.872430 -0.157758 3 6 0 -6.400875 0.437271 0.217841 4 6 0 -6.416043 -0.938426 0.316425 5 1 0 -3.945143 -0.392102 -1.325859 6 1 0 -3.486778 -0.268680 0.474184 7 1 0 -7.142394 1.179611 -0.000195 8 1 0 -7.174861 -1.687189 0.205410 9 8 0 -5.136809 -1.451343 0.007946 10 6 0 -6.621845 -1.458823 2.444060 11 6 0 -7.803517 -0.783731 2.607787 12 6 0 -7.787889 0.641493 2.505506 13 6 0 -6.592030 1.260448 2.249058 14 6 0 -5.291080 0.687287 2.747257 15 6 0 -5.307944 -0.848909 2.857439 16 1 0 -6.601429 -2.543010 2.328996 17 1 0 -8.758559 -1.298746 2.635566 18 1 0 -8.731441 1.175941 2.458175 19 1 0 -6.548145 2.316378 1.980366 20 1 0 -4.455161 1.022864 2.100725 21 1 0 -5.117241 -1.147087 3.910396 22 1 0 -5.092417 1.128370 3.747235 23 1 0 -4.480692 -1.291744 2.266857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453499 0.000000 3 C 2.305194 1.412586 0.000000 4 C 2.305100 2.282189 1.379309 0.000000 5 H 1.098148 2.078859 3.016868 3.016772 0.000000 6 H 1.097209 2.082808 3.009326 3.008994 1.861582 7 H 3.241088 2.060974 1.071661 2.261397 3.801327 8 H 3.241459 3.308317 2.261093 1.071809 3.801725 9 O 1.453829 2.329822 2.282276 1.412333 2.078724 10 C 3.772696 3.806342 2.932585 2.199999 4.744989 11 C 4.581936 4.200384 3.028216 2.683161 5.523947 12 C 4.581988 3.783451 2.683081 3.028231 5.523982 13 C 3.772953 2.852741 2.200000 2.932761 4.745204 14 C 3.347585 2.916502 2.773463 3.133278 4.423449 15 C 3.347434 3.477555 3.133088 2.773563 4.423334 16 H 4.145166 4.480170 3.657769 2.580600 5.004021 17 H 5.435795 5.081801 3.797081 3.315965 6.299513 18 H 5.435997 4.477292 3.316062 3.797198 6.299708 19 H 4.145470 2.953517 2.580547 3.657854 5.004259 20 H 2.738333 2.356459 2.770194 3.297794 3.742155 21 H 4.356554 4.541847 4.218160 3.827147 5.418689 22 H 4.356780 3.913413 3.827049 4.218304 5.418889 23 H 2.738283 3.310455 3.297736 2.770307 3.742162 6 7 8 9 10 6 H 0.000000 7 H 3.960570 0.000000 8 H 3.960602 2.874347 0.000000 9 O 2.082948 3.308226 2.061134 0.000000 10 C 3.889151 3.634101 2.317225 2.853076 0.000000 11 C 4.842703 3.330670 2.642510 3.783677 1.370731 12 C 4.842958 2.642871 3.330016 4.200714 2.403074 13 C 3.889859 2.317018 3.633834 3.807107 2.726417 14 C 3.055526 3.349363 3.955724 3.478702 2.543355 15 C 3.055031 3.955524 3.349829 2.917504 1.506392 16 H 4.279480 4.424441 2.360269 2.953662 1.090466 17 H 5.790016 3.962509 2.926541 4.477136 2.151243 18 H 5.790479 2.927228 3.961742 5.082089 3.375289 19 H 4.280546 2.359659 4.424001 4.480852 3.804285 20 H 2.291612 3.414624 4.281749 3.311506 3.312275 21 H 3.903532 4.980712 4.272287 3.914343 2.123948 22 H 3.904189 4.271798 4.980810 4.543036 3.275818 23 H 2.290895 4.281562 3.415331 2.357677 2.154960 11 12 13 14 15 11 C 0.000000 12 C 1.428975 0.000000 13 C 2.403134 1.370747 0.000000 14 C 2.914736 2.508903 1.506382 0.000000 15 C 2.508876 2.914667 2.543303 1.540235 0.000000 16 H 2.148907 3.402926 3.804309 3.510950 2.195981 17 H 1.085411 2.173394 3.375308 3.997525 3.486879 18 H 2.173418 1.085434 2.151267 3.486895 3.997470 19 H 3.402983 2.148947 1.090463 2.195966 3.510897 20 H 3.838279 3.378811 2.155147 1.108772 2.191663 21 H 3.007474 3.507862 3.275862 2.179000 1.110854 22 H 3.507782 3.007409 2.123869 1.110845 2.178949 23 H 3.378679 3.838217 3.312363 2.191820 1.108709 16 17 18 19 20 16 H 0.000000 17 H 2.509061 0.000000 18 H 4.287684 2.481185 0.000000 19 H 4.872169 4.287696 2.509120 0.000000 20 H 4.168216 4.918857 4.293923 2.463381 0.000000 21 H 2.579194 3.861009 4.535180 4.215221 2.902059 22 H 4.215157 4.535118 3.860885 2.579211 1.768678 23 H 2.463138 4.293732 4.918835 4.168330 2.320702 21 22 23 21 H 0.000000 22 H 2.281435 0.000000 23 H 1.768429 2.902185 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.379550 -0.000464 0.345710 2 8 0 -1.698214 -1.164841 -0.195275 3 6 0 -0.641510 -0.689050 -1.002988 4 6 0 -0.641766 0.690259 -1.002062 5 1 0 -3.412165 -0.000353 -0.027970 6 1 0 -2.263194 -0.000607 1.436732 7 1 0 -0.313762 -1.436349 -1.697670 8 1 0 -0.313638 1.437998 -1.696320 9 8 0 -1.698898 1.164980 -0.194724 10 6 0 1.130452 1.363205 0.114354 11 6 0 2.024042 0.715288 -0.698421 12 6 0 2.024242 -0.713687 -0.699538 13 6 0 1.130951 -1.363211 0.112310 14 6 0 0.693545 -0.771212 1.426616 15 6 0 0.693291 0.769022 1.427767 16 1 0 0.958319 2.436134 0.023192 17 1 0 2.596383 1.242056 -1.455427 18 1 0 2.596903 -1.239128 -1.457257 19 1 0 0.959084 -2.436033 0.019445 20 1 0 -0.305914 -1.161685 1.705880 21 1 0 1.389153 1.139185 2.210552 22 1 0 1.389659 -1.142249 2.208751 23 1 0 -0.306127 1.159017 1.707590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9006371 1.0921303 1.0152298 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1555444599 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\exo ts minimum.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=911121. 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(RPM6) = -0.784727303721E-02 A.U. after 2 cycles NFock= 1 Conv=0.56D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.46D-01 Max=3.99D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.08D-02 Max=2.84D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.57D-03 Max=5.44D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=7.39D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.69D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.15D-05 Max=4.42D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=5.73D-06 Max=6.60D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=7.38D-07 Max=6.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 44 RMS=1.23D-07 Max=1.48D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=2.89D-08 Max=2.79D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.21D-09 Max=5.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 79.18 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17262 -1.08433 -1.06297 -0.97338 -0.94828 Alpha occ. eigenvalues -- -0.94728 -0.87422 -0.80670 -0.78751 -0.76307 Alpha occ. eigenvalues -- -0.65838 -0.64668 -0.62573 -0.59776 -0.57427 Alpha occ. eigenvalues -- -0.57104 -0.55768 -0.52672 -0.50682 -0.50195 Alpha occ. eigenvalues -- -0.48982 -0.48867 -0.47550 -0.46292 -0.43235 Alpha occ. eigenvalues -- -0.42544 -0.42229 -0.39434 -0.31122 -0.30376 Alpha virt. eigenvalues -- 0.01589 0.01747 0.05809 0.07792 0.08453 Alpha virt. eigenvalues -- 0.10753 0.15041 0.15313 0.15870 0.16918 Alpha virt. eigenvalues -- 0.17711 0.17764 0.18340 0.18450 0.19848 Alpha virt. eigenvalues -- 0.20440 0.20841 0.20867 0.21620 0.21747 Alpha virt. eigenvalues -- 0.22333 0.23069 0.23405 0.23764 0.23980 Alpha virt. eigenvalues -- 0.24101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.792690 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.421758 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.999698 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.999569 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872187 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875414 7 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.815762 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.815756 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.421653 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.085830 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.203796 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.203913 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 4.085685 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.257357 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.257353 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.869421 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.858175 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858161 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.869430 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.856404 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861764 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861758 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.856465 Mulliken charges: 1 1 C 0.207310 2 O -0.421758 3 C 0.000302 4 C 0.000431 5 H 0.127813 6 H 0.124586 7 H 0.184238 8 H 0.184244 9 O -0.421653 10 C -0.085830 11 C -0.203796 12 C -0.203913 13 C -0.085685 14 C -0.257357 15 C -0.257353 16 H 0.130579 17 H 0.141825 18 H 0.141839 19 H 0.130570 20 H 0.143596 21 H 0.138236 22 H 0.138242 23 H 0.143535 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.459708 2 O -0.421758 3 C 0.184540 4 C 0.184675 9 O -0.421653 10 C 0.044749 11 C -0.061971 12 C -0.062075 13 C 0.044885 14 C 0.024481 15 C 0.024418 APT charges: 1 1 C 0.393785 2 O -0.597404 3 C 0.137256 4 C 0.137752 5 H 0.099590 6 H 0.071837 7 H 0.168126 8 H 0.168092 9 O -0.597477 10 C -0.028496 11 C -0.261205 12 C -0.261559 13 C -0.028167 14 C -0.265745 15 C -0.265696 16 H 0.130751 17 H 0.167434 18 H 0.167457 19 H 0.130730 20 H 0.134717 21 H 0.131732 22 H 0.131735 23 H 0.134640 Sum of APT charges = -0.00012 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.565213 2 O -0.597404 3 C 0.305382 4 C 0.305844 9 O -0.597477 10 C 0.102255 11 C -0.093771 12 C -0.094102 13 C 0.102562 14 C 0.000707 15 C 0.000676 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1900 Y= -0.0004 Z= 0.2596 Tot= 0.3217 N-N= 3.831555444599D+02 E-N=-6.899839919752D+02 KE=-3.755535089723D+01 Exact polarizability: 90.001 0.003 86.650 -14.311 0.012 60.889 Approx polarizability: 70.285 0.004 82.603 -16.742 0.018 46.075 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 --- -577.7913 -57.8122 -50.6863 -22.0392 0.0149 0.0168 Low frequencies --- 0.0230 71.3949 162.6633 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.6128621 6.0269042 13.7332636 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 -- -577.7913 69.8853 162.3190 Red. masses -- 6.9398 4.2817 2.7553 Frc consts -- 1.3650 0.0123 0.0428 IR Inten -- 2.7909 0.0394 7.3105 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.02 0.00 0.17 0.00 0.24 0.00 0.20 2 8 0.03 0.01 -0.01 -0.03 0.07 0.19 0.04 0.00 -0.05 3 6 0.27 -0.09 0.21 -0.03 -0.09 0.09 0.00 0.00 -0.11 4 6 0.27 0.08 0.21 0.03 -0.09 -0.09 0.00 0.00 -0.11 5 1 0.04 0.00 -0.02 0.00 0.14 0.00 0.11 0.00 0.58 6 1 0.02 0.00 -0.01 0.00 0.35 0.00 0.64 0.00 0.16 7 1 -0.23 0.09 -0.24 -0.08 -0.21 0.19 -0.01 0.00 -0.11 8 1 -0.22 -0.09 -0.24 0.08 -0.21 -0.19 -0.01 0.00 -0.11 9 8 0.03 -0.01 -0.01 0.03 0.07 -0.19 0.04 0.00 -0.05 10 6 -0.32 -0.09 -0.15 -0.13 -0.03 0.06 -0.06 0.00 0.01 11 6 0.01 -0.08 -0.03 -0.06 0.09 0.04 -0.04 0.00 0.04 12 6 0.01 0.08 -0.03 0.06 0.09 -0.04 -0.04 0.00 0.04 13 6 -0.32 0.09 -0.15 0.13 -0.03 -0.06 -0.06 0.00 0.01 14 6 -0.01 0.00 0.01 0.07 -0.14 -0.04 -0.08 0.00 0.00 15 6 -0.01 0.00 0.01 -0.07 -0.14 0.04 -0.08 0.00 0.00 16 1 -0.15 -0.06 -0.10 -0.23 -0.04 0.12 -0.07 0.00 0.00 17 1 0.12 0.05 0.14 -0.09 0.18 0.08 -0.02 0.00 0.05 18 1 0.12 -0.05 0.14 0.09 0.18 -0.08 -0.02 0.00 0.05 19 1 -0.15 0.06 -0.10 0.23 -0.04 -0.12 -0.07 0.00 0.00 20 1 0.02 0.00 0.13 0.10 -0.24 -0.07 -0.08 -0.02 0.00 21 1 0.09 0.02 -0.11 -0.09 -0.12 0.05 -0.09 -0.01 0.01 22 1 0.09 -0.02 -0.11 0.09 -0.12 -0.05 -0.09 0.01 0.01 23 1 0.02 0.00 0.13 -0.10 -0.24 0.07 -0.08 0.02 0.00 4 5 6 A A A Frequencies -- 181.2915 195.1114 213.8748 Red. masses -- 4.5598 3.8991 4.1636 Frc consts -- 0.0883 0.0875 0.1122 IR Inten -- 0.3632 0.1765 11.4903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 -0.04 0.00 -0.01 0.00 0.00 2 8 0.06 0.07 -0.07 0.20 0.03 0.12 0.13 0.00 0.18 3 6 0.01 0.15 -0.04 0.07 0.13 0.01 -0.03 0.00 -0.02 4 6 -0.01 0.15 0.04 -0.07 0.13 -0.01 -0.03 0.00 -0.02 5 1 0.00 -0.02 0.00 0.00 -0.24 0.00 0.08 0.00 -0.26 6 1 0.00 -0.04 0.00 0.00 0.08 0.00 -0.30 0.00 0.03 7 1 0.22 0.16 0.07 0.04 0.19 -0.07 -0.07 -0.01 -0.03 8 1 -0.22 0.16 -0.06 -0.04 0.19 0.07 -0.07 0.00 -0.03 9 8 -0.06 0.07 0.07 -0.20 0.03 -0.12 0.13 0.00 0.19 10 6 -0.23 -0.11 -0.15 0.08 -0.03 0.03 0.00 0.00 -0.08 11 6 -0.11 -0.06 -0.09 0.05 -0.08 0.04 0.09 0.00 0.03 12 6 0.11 -0.07 0.09 -0.05 -0.08 -0.04 0.09 0.00 0.03 13 6 0.23 -0.11 0.15 -0.08 -0.03 -0.03 0.00 0.00 -0.08 14 6 0.02 -0.06 0.05 0.10 -0.03 0.03 -0.19 0.00 -0.14 15 6 -0.02 -0.06 -0.05 -0.10 -0.03 -0.03 -0.19 0.00 -0.14 16 1 -0.30 -0.12 -0.18 0.18 -0.02 0.05 0.03 0.01 -0.10 17 1 -0.20 -0.06 -0.15 0.13 -0.09 0.09 0.20 0.00 0.11 18 1 0.20 -0.06 0.15 -0.13 -0.09 -0.09 0.20 0.00 0.11 19 1 0.30 -0.12 0.18 -0.19 -0.02 -0.05 0.03 -0.01 -0.10 20 1 -0.01 -0.08 -0.09 0.21 -0.14 0.25 -0.22 -0.01 -0.27 21 1 0.10 0.00 -0.19 -0.32 0.09 0.10 -0.31 0.00 -0.04 22 1 -0.10 0.00 0.19 0.32 0.09 -0.10 -0.30 0.01 -0.04 23 1 0.01 -0.08 0.09 -0.21 -0.14 -0.25 -0.23 0.01 -0.27 7 8 9 A A A Frequencies -- 226.8323 233.1593 352.8235 Red. masses -- 2.2279 4.2971 2.8423 Frc consts -- 0.0675 0.1376 0.2085 IR Inten -- 0.0874 3.2219 2.4406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.04 0.00 -0.14 0.03 0.00 0.02 2 8 -0.10 0.01 -0.09 0.19 -0.01 0.07 -0.01 0.00 -0.03 3 6 -0.03 -0.02 -0.01 0.03 0.00 -0.12 0.12 0.00 0.13 4 6 0.03 -0.02 0.01 0.03 0.00 -0.12 0.12 0.00 0.13 5 1 0.00 0.13 0.00 0.14 0.00 -0.44 0.00 0.00 0.09 6 1 0.00 -0.06 0.00 -0.28 0.00 -0.11 0.10 0.00 0.01 7 1 -0.02 -0.03 0.01 -0.01 0.00 -0.13 0.12 0.00 0.13 8 1 0.02 -0.03 -0.01 -0.01 0.00 -0.13 0.12 0.00 0.13 9 8 0.09 0.01 0.08 0.19 0.01 0.07 -0.01 0.00 -0.03 10 6 -0.02 -0.01 -0.02 -0.07 0.01 0.07 0.10 0.02 0.06 11 6 0.02 -0.01 0.02 -0.21 0.00 -0.06 -0.09 0.00 -0.13 12 6 -0.02 -0.01 -0.02 -0.21 0.00 -0.06 -0.09 0.00 -0.13 13 6 0.02 -0.01 0.02 -0.07 -0.01 0.07 0.10 -0.02 0.06 14 6 0.16 0.01 0.06 0.02 0.00 0.10 -0.11 0.00 -0.02 15 6 -0.16 0.01 -0.06 0.02 0.00 0.10 -0.11 0.00 -0.02 16 1 0.02 0.00 -0.03 -0.09 0.01 0.10 0.27 0.06 0.16 17 1 0.07 0.00 0.07 -0.34 0.00 -0.17 -0.19 0.01 -0.20 18 1 -0.07 0.00 -0.07 -0.34 0.01 -0.17 -0.19 -0.01 -0.20 19 1 -0.01 0.00 0.03 -0.09 -0.01 0.10 0.27 -0.06 0.16 20 1 0.30 -0.16 0.28 0.03 0.01 0.15 -0.18 0.00 -0.23 21 1 -0.42 0.23 0.07 0.07 0.01 0.06 -0.30 0.01 0.13 22 1 0.42 0.23 -0.07 0.07 0.00 0.06 -0.30 -0.01 0.14 23 1 -0.30 -0.16 -0.28 0.03 -0.01 0.15 -0.18 0.00 -0.23 10 11 12 A A A Frequencies -- 460.8147 517.0984 558.8126 Red. masses -- 2.1982 5.6809 5.5219 Frc consts -- 0.2750 0.8950 1.0159 IR Inten -- 0.7380 0.1369 0.0135 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 -0.01 0.00 2 8 0.01 -0.01 0.01 -0.02 0.01 -0.04 -0.04 0.03 -0.09 3 6 -0.05 0.00 -0.04 0.12 0.01 0.13 0.27 0.01 0.28 4 6 0.05 0.00 0.04 -0.12 0.01 -0.13 -0.27 0.01 -0.28 5 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 6 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.01 -0.02 0.01 0.12 -0.01 0.13 0.26 -0.04 0.30 8 1 -0.01 -0.02 -0.01 -0.12 -0.01 -0.13 -0.27 -0.04 -0.31 9 8 -0.01 -0.01 -0.01 0.02 0.01 0.04 0.04 0.03 0.09 10 6 -0.08 -0.02 -0.07 0.10 0.06 -0.12 -0.04 -0.03 0.05 11 6 0.14 0.02 0.12 0.12 0.17 -0.14 -0.01 -0.08 0.13 12 6 -0.14 0.02 -0.12 -0.12 0.17 0.14 0.01 -0.08 -0.13 13 6 0.08 -0.02 0.07 -0.10 0.06 0.12 0.04 -0.03 -0.05 14 6 -0.01 0.01 0.03 -0.06 -0.22 0.20 0.01 0.07 -0.08 15 6 0.01 0.01 -0.03 0.06 -0.22 -0.20 -0.01 0.07 0.08 16 1 -0.08 -0.02 -0.09 -0.03 0.04 0.07 -0.07 -0.05 -0.08 17 1 0.45 0.07 0.39 0.23 0.04 -0.12 0.09 0.00 0.25 18 1 -0.45 0.07 -0.39 -0.23 0.04 0.12 -0.09 0.00 -0.25 19 1 0.08 -0.02 0.09 0.03 0.04 -0.07 0.07 -0.05 0.08 20 1 -0.07 0.04 -0.12 -0.04 -0.18 0.28 -0.03 0.08 -0.18 21 1 0.16 0.01 -0.16 0.04 -0.17 -0.19 0.08 0.02 0.03 22 1 -0.16 0.01 0.16 -0.04 -0.17 0.19 -0.08 0.02 -0.03 23 1 0.07 0.04 0.12 0.04 -0.18 -0.28 0.03 0.08 0.18 13 14 15 A A A Frequencies -- 564.8004 694.2079 772.2321 Red. masses -- 5.8616 6.7437 1.1511 Frc consts -- 1.1017 1.9148 0.4044 IR Inten -- 3.8904 1.0279 89.6898 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.22 0.00 0.17 0.00 0.00 0.00 2 8 0.01 -0.01 -0.01 0.00 0.36 0.01 0.00 0.00 0.00 3 6 0.06 0.00 0.07 0.14 0.02 -0.14 0.01 0.00 0.01 4 6 0.06 0.00 0.07 0.14 -0.02 -0.14 0.01 0.00 0.01 5 1 0.02 0.00 -0.01 -0.25 0.00 0.21 0.00 0.00 0.02 6 1 0.02 0.00 -0.01 -0.33 0.00 0.20 0.01 0.00 0.00 7 1 0.10 0.01 0.08 -0.16 -0.33 0.11 -0.04 0.04 -0.05 8 1 0.10 -0.01 0.08 -0.16 0.33 0.11 -0.04 -0.04 -0.05 9 8 0.01 0.01 -0.01 0.00 -0.36 0.01 0.00 0.00 0.00 10 6 -0.03 0.35 -0.03 0.00 0.02 0.01 -0.01 0.02 -0.01 11 6 -0.14 0.03 0.16 -0.01 0.00 0.01 0.02 0.00 0.04 12 6 -0.14 -0.03 0.16 -0.01 0.00 0.01 0.02 0.00 0.04 13 6 -0.03 -0.35 -0.03 0.00 -0.02 0.00 -0.01 -0.02 -0.01 14 6 0.06 -0.04 -0.18 0.02 0.00 0.00 0.06 -0.01 0.01 15 6 0.06 0.04 -0.18 0.02 0.00 0.00 0.06 0.01 0.01 16 1 0.03 0.34 -0.03 0.04 0.03 0.04 -0.28 -0.05 -0.18 17 1 0.01 -0.19 0.12 0.01 -0.01 0.02 -0.22 -0.05 -0.19 18 1 0.01 0.19 0.12 0.01 0.01 0.02 -0.22 0.05 -0.19 19 1 0.03 -0.34 -0.03 0.05 -0.03 0.04 -0.28 0.05 -0.18 20 1 0.09 0.05 0.03 -0.02 0.04 -0.04 -0.12 0.20 -0.29 21 1 0.17 -0.12 -0.20 -0.02 0.03 0.02 -0.27 0.21 0.18 22 1 0.17 0.12 -0.20 -0.02 -0.03 0.02 -0.27 -0.21 0.17 23 1 0.09 -0.05 0.03 -0.02 -0.04 -0.04 -0.12 -0.20 -0.29 16 17 18 A A A Frequencies -- 778.8994 795.9529 823.1603 Red. masses -- 6.2098 1.1766 2.3086 Frc consts -- 2.2197 0.4392 0.9216 IR Inten -- 5.6375 5.9290 6.8971 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 2 8 -0.16 -0.16 0.11 0.01 0.01 0.00 -0.01 -0.02 0.01 3 6 -0.15 0.27 0.16 0.01 0.02 0.02 -0.06 0.06 0.03 4 6 0.15 0.27 -0.16 0.01 -0.02 0.02 0.06 0.06 -0.03 5 1 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 6 1 0.00 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 -0.14 0.27 0.17 0.19 -0.06 0.18 0.16 -0.06 0.26 8 1 0.14 0.27 -0.17 0.19 0.05 0.18 -0.16 -0.05 -0.26 9 8 0.16 -0.16 -0.11 0.01 -0.01 0.00 0.01 -0.02 -0.01 10 6 -0.03 0.05 -0.02 0.01 -0.02 0.00 0.04 -0.12 0.02 11 6 -0.05 -0.04 0.02 0.04 0.02 0.03 0.11 0.07 -0.06 12 6 0.05 -0.04 -0.02 0.04 -0.02 0.03 -0.11 0.07 0.06 13 6 0.03 0.05 0.02 0.01 0.02 0.00 -0.04 -0.12 -0.02 14 6 0.01 -0.02 0.03 -0.06 -0.01 -0.02 -0.03 0.04 -0.10 15 6 -0.01 -0.02 -0.03 -0.06 0.01 -0.02 0.03 0.04 0.10 16 1 0.28 0.12 0.17 -0.27 -0.08 -0.18 -0.37 -0.20 -0.18 17 1 0.01 -0.02 0.07 -0.32 -0.04 -0.28 -0.03 0.05 -0.16 18 1 -0.01 -0.02 -0.07 -0.32 0.04 -0.28 0.04 0.05 0.17 19 1 -0.28 0.12 -0.17 -0.27 0.08 -0.18 0.37 -0.20 0.18 20 1 -0.02 -0.03 -0.07 0.08 -0.16 0.17 0.04 0.05 0.11 21 1 0.09 -0.04 -0.10 0.17 -0.17 -0.12 -0.17 0.06 0.24 22 1 -0.09 -0.04 0.10 0.17 0.17 -0.12 0.17 0.06 -0.24 23 1 0.02 -0.03 0.07 0.08 0.16 0.17 -0.04 0.05 -0.11 19 20 21 A A A Frequencies -- 860.6521 880.2385 921.4046 Red. masses -- 1.2410 1.1216 1.8332 Frc consts -- 0.5416 0.5120 0.9170 IR Inten -- 23.3197 31.7694 4.1945 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 -0.03 0.00 2 8 -0.03 -0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.00 3 6 0.06 0.00 0.02 -0.01 0.02 0.01 -0.01 0.01 0.00 4 6 -0.06 0.00 -0.02 -0.01 -0.02 0.01 0.01 0.01 0.00 5 1 0.00 0.08 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 6 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 7 1 -0.42 0.24 -0.47 0.38 -0.16 0.39 -0.06 -0.01 -0.01 8 1 0.41 0.23 0.46 0.38 0.17 0.40 0.06 -0.01 0.00 9 8 0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 10 6 -0.01 -0.05 0.00 -0.03 -0.02 -0.01 0.01 0.10 0.00 11 6 0.03 0.02 -0.01 -0.04 0.01 -0.03 0.01 -0.05 0.13 12 6 -0.02 0.02 0.01 -0.04 -0.01 -0.03 -0.01 -0.05 -0.13 13 6 0.01 -0.05 0.01 -0.03 0.02 -0.01 -0.01 0.10 0.00 14 6 0.01 0.02 0.00 0.02 0.01 0.00 -0.06 -0.04 0.05 15 6 -0.01 0.02 0.00 0.02 -0.01 0.00 0.06 -0.04 -0.05 16 1 -0.16 -0.07 -0.07 -0.20 -0.05 -0.05 -0.43 -0.01 -0.31 17 1 -0.02 0.03 -0.04 0.23 0.05 0.21 -0.29 -0.09 -0.15 18 1 0.02 0.03 0.04 0.23 -0.05 0.21 0.29 -0.09 0.15 19 1 0.16 -0.07 0.07 -0.20 0.05 -0.05 0.43 -0.02 0.31 20 1 0.00 0.02 -0.02 -0.04 0.10 -0.06 0.01 -0.07 0.20 21 1 0.01 0.05 -0.02 -0.06 0.11 0.00 -0.07 -0.05 0.07 22 1 -0.01 0.05 0.02 -0.06 -0.11 0.00 0.07 -0.05 -0.07 23 1 0.00 0.03 0.02 -0.04 -0.10 -0.05 -0.01 -0.07 -0.20 22 23 24 A A A Frequencies -- 949.1533 957.5012 979.9411 Red. masses -- 1.4392 1.4722 2.1936 Frc consts -- 0.7639 0.7952 1.2411 IR Inten -- 0.7224 1.3443 43.4826 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.23 0.00 2 8 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.01 -0.13 0.01 3 6 -0.01 -0.01 -0.02 0.00 0.01 -0.01 0.03 0.01 -0.03 4 6 -0.01 0.01 -0.02 0.00 0.01 0.01 -0.03 0.01 0.03 5 1 0.02 0.00 -0.02 0.00 0.02 0.00 0.00 0.48 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.16 0.00 7 1 0.12 -0.15 0.20 -0.02 0.03 -0.04 0.45 0.31 -0.14 8 1 0.12 0.15 0.20 0.02 0.03 0.04 -0.45 0.31 0.14 9 8 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.13 -0.01 10 6 -0.06 -0.06 -0.02 0.01 0.04 0.00 0.00 0.01 0.00 11 6 0.02 -0.01 0.06 -0.10 -0.03 -0.07 0.01 0.00 0.02 12 6 0.02 0.01 0.06 0.10 -0.03 0.07 -0.01 0.00 -0.02 13 6 -0.06 0.06 -0.02 -0.01 0.04 0.00 0.00 0.01 0.00 14 6 0.03 0.05 -0.05 -0.06 -0.01 -0.03 -0.01 0.00 -0.01 15 6 0.03 -0.05 -0.05 0.06 -0.01 0.03 0.01 0.00 0.01 16 1 0.40 0.05 0.31 -0.24 -0.02 -0.13 -0.01 0.00 -0.03 17 1 -0.28 -0.02 -0.17 0.44 0.01 0.37 -0.04 -0.02 -0.04 18 1 -0.28 0.02 -0.17 -0.44 0.01 -0.37 0.04 -0.02 0.04 19 1 0.40 -0.06 0.31 0.24 -0.02 0.13 0.01 0.00 0.03 20 1 -0.02 0.16 -0.05 0.02 -0.04 0.15 0.00 -0.02 0.02 21 1 -0.01 0.09 -0.08 -0.13 -0.03 0.17 -0.03 -0.01 0.04 22 1 -0.01 -0.09 -0.08 0.13 -0.03 -0.17 0.03 -0.01 -0.04 23 1 -0.02 -0.16 -0.05 -0.02 -0.04 -0.15 0.00 -0.02 -0.02 25 26 27 A A A Frequencies -- 987.2886 998.3722 1013.7198 Red. masses -- 1.4942 2.4578 1.6922 Frc consts -- 0.8581 1.4434 1.0246 IR Inten -- 1.9801 9.7818 2.1892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 -0.15 -0.02 0.00 0.04 0.00 0.00 0.00 2 8 0.03 0.00 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.02 0.01 -0.01 0.01 4 6 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 -0.01 -0.01 5 1 -0.33 0.00 0.61 0.00 0.00 -0.02 0.00 0.00 0.00 6 1 0.67 0.00 -0.17 -0.09 0.00 0.03 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 -0.07 0.20 -0.22 -0.02 0.02 -0.03 8 1 0.00 0.00 0.00 -0.07 -0.20 -0.22 0.02 0.02 0.03 9 8 0.03 0.00 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.02 -0.07 0.10 -0.07 -0.07 -0.01 11 6 0.00 0.00 0.00 -0.04 0.02 0.01 -0.02 0.02 0.05 12 6 0.00 0.00 0.00 -0.04 -0.02 0.01 0.02 0.02 -0.05 13 6 0.00 0.01 0.00 0.02 0.07 0.10 0.07 -0.07 0.01 14 6 0.00 0.01 -0.01 0.04 0.16 -0.14 -0.13 0.01 0.04 15 6 0.00 -0.01 -0.01 0.04 -0.16 -0.14 0.13 0.01 -0.04 16 1 -0.01 -0.01 0.02 -0.36 -0.12 0.23 0.25 0.02 0.25 17 1 0.00 0.01 0.00 0.01 0.14 0.15 -0.13 0.21 0.09 18 1 0.00 -0.01 0.00 0.01 -0.14 0.15 0.13 0.21 -0.09 19 1 -0.01 0.01 0.02 -0.36 0.12 0.23 -0.25 0.02 -0.25 20 1 0.00 0.01 0.00 0.03 0.12 -0.09 -0.02 0.13 0.45 21 1 0.01 -0.01 -0.01 0.04 -0.26 -0.04 -0.16 0.13 0.13 22 1 0.01 0.01 -0.01 0.04 0.26 -0.04 0.16 0.13 -0.13 23 1 0.00 -0.01 0.00 0.03 -0.12 -0.09 0.02 0.13 -0.45 28 29 30 A A A Frequencies -- 1026.9813 1046.7201 1052.2320 Red. masses -- 1.0523 1.8503 2.3548 Frc consts -- 0.6539 1.1944 1.5362 IR Inten -- 0.1497 38.1609 7.0709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.18 0.00 -0.15 0.00 0.08 0.00 2 8 -0.02 -0.01 -0.02 -0.05 0.05 0.04 0.04 -0.03 -0.04 3 6 0.00 0.00 -0.02 0.00 -0.03 0.01 -0.07 0.01 0.05 4 6 0.00 0.00 0.02 0.00 0.03 0.01 0.07 0.01 -0.05 5 1 0.00 -0.65 0.00 0.14 0.00 -0.12 0.00 -0.12 0.00 6 1 0.00 0.75 0.00 0.18 0.00 -0.12 0.00 -0.01 0.00 7 1 0.04 0.04 -0.04 -0.45 -0.40 0.19 -0.03 0.01 0.04 8 1 -0.04 0.04 0.04 -0.44 0.39 0.19 0.04 0.00 -0.04 9 8 0.02 -0.01 0.02 -0.06 -0.05 0.04 -0.04 -0.03 0.04 10 6 0.00 0.00 0.00 0.02 0.00 0.02 0.07 -0.07 0.11 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 13 6 0.00 0.00 0.00 0.02 0.00 0.02 -0.07 -0.07 -0.11 14 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.04 0.01 0.13 15 6 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.04 0.02 -0.13 16 1 0.00 0.00 0.00 -0.11 -0.03 -0.02 -0.24 -0.12 -0.06 17 1 0.00 -0.01 -0.01 0.02 0.02 0.03 -0.06 0.29 0.20 18 1 0.00 -0.01 0.01 0.02 -0.01 0.03 0.06 0.29 -0.21 19 1 -0.01 0.00 0.00 -0.11 0.02 -0.02 0.25 -0.12 0.06 20 1 0.00 -0.01 0.00 0.02 -0.03 -0.03 -0.08 0.25 0.03 21 1 -0.01 0.00 0.01 -0.01 -0.11 0.05 0.19 0.12 -0.32 22 1 0.01 0.00 -0.01 -0.02 0.11 0.05 -0.19 0.11 0.32 23 1 0.00 -0.01 0.00 0.02 0.04 -0.03 0.08 0.25 -0.03 31 32 33 A A A Frequencies -- 1058.5784 1092.3194 1104.8678 Red. masses -- 3.7496 3.3138 1.8023 Frc consts -- 2.4756 2.3296 1.2963 IR Inten -- 13.7351 28.2062 1.2935 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.18 0.00 0.12 0.00 -0.09 -0.01 0.00 0.01 2 8 0.12 -0.04 -0.11 0.06 0.17 -0.04 -0.02 -0.03 0.01 3 6 -0.15 -0.03 0.18 -0.16 0.03 0.14 0.04 0.00 -0.03 4 6 0.15 -0.03 -0.18 -0.16 -0.03 0.14 0.04 0.00 -0.03 5 1 0.00 -0.31 0.00 0.12 0.00 -0.16 -0.02 0.00 0.03 6 1 0.00 -0.21 0.00 0.18 0.00 -0.08 -0.04 0.00 0.01 7 1 -0.42 0.06 -0.11 0.10 0.40 -0.13 -0.09 -0.08 0.00 8 1 0.43 0.04 0.10 0.10 -0.40 -0.13 -0.09 0.08 0.00 9 8 -0.12 -0.04 0.10 0.07 -0.17 -0.05 -0.02 0.03 0.01 10 6 -0.04 0.05 -0.06 0.00 0.00 -0.02 0.00 0.08 -0.02 11 6 0.02 -0.01 -0.01 0.02 0.03 0.00 0.07 0.09 -0.05 12 6 -0.02 -0.01 0.01 0.02 -0.03 0.00 0.07 -0.09 -0.05 13 6 0.04 0.05 0.06 0.00 0.00 -0.02 0.00 -0.08 -0.02 14 6 -0.02 -0.01 -0.07 -0.02 0.01 0.01 -0.05 0.06 0.04 15 6 0.02 -0.01 0.07 -0.02 -0.01 0.01 -0.05 -0.06 0.04 16 1 0.11 0.07 0.05 0.05 0.02 0.09 -0.25 0.07 0.35 17 1 0.06 -0.17 -0.10 -0.01 0.02 -0.03 0.02 0.05 -0.11 18 1 -0.06 -0.17 0.09 -0.01 -0.02 -0.03 0.02 -0.05 -0.11 19 1 -0.11 0.07 -0.05 0.05 -0.02 0.09 -0.25 -0.07 0.35 20 1 0.05 -0.14 -0.01 -0.05 0.20 0.16 -0.07 0.30 0.28 21 1 -0.09 -0.07 0.16 0.02 0.28 -0.16 0.02 0.21 -0.13 22 1 0.09 -0.07 -0.17 0.02 -0.28 -0.16 0.02 -0.21 -0.13 23 1 -0.05 -0.14 0.01 -0.05 -0.20 0.16 -0.07 -0.30 0.28 34 35 36 A A A Frequencies -- 1142.6768 1144.0484 1168.5604 Red. masses -- 1.3371 1.1105 2.3284 Frc consts -- 1.0286 0.8563 1.8733 IR Inten -- 7.2081 1.1453 134.0393 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 0.12 0.00 -0.09 2 8 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.12 0.04 0.10 3 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.07 0.01 -0.07 4 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.07 -0.01 -0.07 5 1 -0.01 0.00 0.03 0.00 -0.01 0.00 0.03 0.00 0.06 6 1 -0.03 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 -0.04 7 1 -0.10 -0.04 -0.03 -0.01 0.01 -0.02 0.46 0.36 -0.23 8 1 -0.10 0.04 -0.03 0.00 0.02 0.02 0.47 -0.37 -0.23 9 8 -0.01 0.02 0.01 0.00 0.00 0.00 -0.12 -0.04 0.10 10 6 0.05 -0.04 0.05 -0.01 0.00 -0.02 -0.01 0.01 0.01 11 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 12 6 -0.04 0.04 0.02 0.00 0.01 0.00 0.01 -0.01 -0.01 13 6 0.05 0.04 0.05 0.02 0.00 0.02 -0.01 -0.01 0.01 14 6 -0.02 -0.03 -0.04 0.06 0.00 0.01 0.01 -0.03 -0.01 15 6 -0.02 0.03 -0.04 -0.06 0.00 -0.01 0.01 0.03 -0.01 16 1 0.08 -0.06 -0.31 0.05 0.00 -0.08 0.02 0.02 -0.01 17 1 -0.04 0.05 0.08 -0.01 0.02 0.01 -0.08 0.18 0.05 18 1 -0.04 -0.06 0.08 0.00 0.02 0.00 -0.08 -0.18 0.05 19 1 0.08 0.06 -0.31 -0.04 0.01 0.07 0.02 -0.02 -0.01 20 1 -0.07 0.28 0.19 -0.07 0.42 0.14 0.00 -0.02 -0.01 21 1 0.11 0.37 -0.30 -0.02 -0.50 0.19 0.00 -0.02 0.02 22 1 0.11 -0.35 -0.29 0.02 -0.51 -0.20 0.00 0.02 0.02 23 1 -0.07 -0.30 0.20 0.07 0.41 -0.13 0.00 0.02 -0.01 37 38 39 A A A Frequencies -- 1172.6713 1191.1310 1195.5070 Red. masses -- 1.2309 1.3192 1.0273 Frc consts -- 0.9973 1.1028 0.8650 IR Inten -- 17.4728 1.2165 0.0219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.00 0.03 0.00 0.00 0.00 0.00 2 8 0.02 -0.01 -0.02 0.03 -0.05 -0.03 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 0.05 0.06 -0.04 0.00 0.00 0.00 4 6 -0.01 0.00 0.01 -0.05 0.06 0.04 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.38 0.00 0.00 -0.02 0.00 6 1 0.01 0.00 0.01 0.00 0.38 0.00 0.00 -0.02 0.00 7 1 -0.07 -0.06 0.04 -0.37 -0.39 0.22 0.04 0.03 -0.01 8 1 -0.07 0.06 0.04 0.37 -0.39 -0.22 -0.04 0.03 0.01 9 8 0.02 0.01 -0.02 -0.03 -0.05 0.03 0.00 0.00 0.00 10 6 -0.02 0.02 0.02 -0.01 0.00 0.00 -0.01 0.01 0.01 11 6 0.03 0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 12 6 0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 13 6 -0.02 -0.02 0.02 0.01 0.00 0.00 0.01 0.01 -0.01 14 6 0.01 -0.06 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 15 6 0.01 0.06 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 16 1 0.03 0.03 0.00 -0.02 0.00 0.05 -0.30 0.00 0.48 17 1 -0.24 0.62 0.19 0.02 -0.03 -0.01 0.13 -0.32 -0.11 18 1 -0.24 -0.62 0.19 -0.02 -0.03 0.01 -0.13 -0.32 0.11 19 1 0.03 -0.03 0.00 0.02 0.00 -0.05 0.30 0.00 -0.48 20 1 0.00 -0.04 -0.03 -0.01 0.03 0.00 -0.04 0.17 0.06 21 1 -0.01 -0.01 0.03 -0.02 0.00 0.01 0.00 0.06 -0.03 22 1 -0.01 0.01 0.03 0.02 0.00 -0.01 0.00 0.06 0.03 23 1 0.00 0.04 -0.03 0.01 0.04 0.00 0.04 0.17 -0.06 40 41 42 A A A Frequencies -- 1206.9401 1271.9885 1283.0291 Red. masses -- 1.0632 1.1156 1.1454 Frc consts -- 0.9125 1.0635 1.1110 IR Inten -- 8.2754 16.5047 8.0210 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 -0.05 0.00 0.04 2 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 5 1 -0.01 0.00 0.02 0.00 0.07 0.00 0.14 0.00 -0.50 6 1 -0.02 0.00 0.00 0.00 0.07 0.00 0.51 0.00 -0.02 7 1 0.04 0.00 0.02 0.00 0.00 -0.01 0.02 0.01 -0.02 8 1 0.04 0.00 0.02 0.00 0.00 0.01 0.02 -0.01 -0.02 9 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 10 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 13 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 0.00 0.03 0.00 0.02 0.03 -0.06 0.01 0.05 -0.02 15 6 0.00 -0.03 0.00 -0.02 0.03 0.06 0.01 -0.05 -0.02 16 1 0.14 0.02 -0.24 -0.02 -0.01 0.04 0.02 0.00 -0.06 17 1 -0.01 0.04 0.00 0.00 0.00 0.00 -0.02 0.04 0.02 18 1 -0.01 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.04 0.02 19 1 0.14 -0.02 -0.24 0.02 -0.01 -0.04 0.02 0.00 -0.06 20 1 -0.04 0.36 0.29 0.22 -0.19 0.42 0.16 -0.21 0.22 21 1 -0.13 -0.34 0.26 0.39 -0.17 -0.22 -0.23 0.20 0.09 22 1 -0.13 0.34 0.26 -0.38 -0.17 0.22 -0.23 -0.20 0.09 23 1 -0.04 -0.36 0.29 -0.23 -0.19 -0.42 0.16 0.21 0.22 43 44 45 A A A Frequencies -- 1287.4779 1290.6437 1301.4114 Red. masses -- 1.1312 2.1618 1.5831 Frc consts -- 1.1048 2.1217 1.5797 IR Inten -- 15.9993 22.6750 7.2694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.00 0.00 0.00 0.00 -0.14 0.00 2 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.05 0.04 -0.03 3 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 5 1 0.14 0.00 -0.47 0.00 0.00 -0.01 0.00 0.66 0.00 6 1 0.48 0.00 -0.02 0.01 0.00 0.00 0.00 0.64 0.00 7 1 0.02 0.01 -0.01 0.01 0.00 0.01 0.12 0.15 -0.10 8 1 0.02 -0.01 -0.01 0.01 0.00 0.01 -0.12 0.15 0.10 9 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.05 0.04 0.03 10 6 0.00 -0.01 0.01 0.01 0.06 -0.04 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 13 6 0.00 0.01 0.01 0.01 -0.06 -0.04 0.00 0.00 0.00 14 6 -0.01 -0.05 0.02 -0.03 0.19 0.10 0.00 0.00 0.01 15 6 -0.01 0.05 0.02 -0.03 -0.19 0.10 0.00 0.00 -0.01 16 1 -0.03 0.00 0.06 0.17 0.03 -0.38 0.00 0.00 0.00 17 1 0.02 -0.04 -0.02 -0.11 0.21 0.07 -0.01 0.01 0.00 18 1 0.02 0.04 -0.02 -0.11 -0.21 0.07 0.01 0.01 0.00 19 1 -0.03 0.00 0.06 0.17 -0.03 -0.38 0.00 0.00 0.00 20 1 -0.18 0.25 -0.22 -0.06 -0.07 -0.34 -0.03 0.02 -0.06 21 1 0.24 -0.21 -0.10 0.22 0.01 -0.20 -0.04 0.02 0.02 22 1 0.24 0.21 -0.10 0.22 -0.01 -0.20 0.04 0.02 -0.02 23 1 -0.18 -0.25 -0.22 -0.06 0.07 -0.34 0.03 0.02 0.06 46 47 48 A A A Frequencies -- 1307.0531 1348.4295 1408.8517 Red. masses -- 1.3117 1.8538 3.3084 Frc consts -- 1.3203 1.9860 3.8689 IR Inten -- 0.0091 19.5318 4.6275 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.01 5 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.01 0.01 0.00 0.01 0.00 0.01 -0.09 0.02 -0.01 8 1 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.09 -0.02 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 10 6 -0.04 -0.02 0.07 -0.03 -0.05 0.06 -0.09 -0.04 0.10 11 6 -0.03 0.06 0.02 -0.01 0.03 0.01 0.01 0.28 -0.02 12 6 0.03 0.06 -0.02 0.01 0.03 -0.01 0.01 -0.28 -0.02 13 6 0.04 -0.02 -0.07 0.03 -0.05 -0.06 -0.09 0.04 0.10 14 6 -0.01 -0.04 0.00 -0.04 0.11 0.13 0.02 0.00 -0.03 15 6 0.01 -0.04 0.00 0.04 0.11 -0.13 0.02 0.00 -0.03 16 1 0.22 0.00 -0.34 0.02 -0.03 0.01 0.33 0.02 -0.38 17 1 0.19 -0.42 -0.15 0.10 -0.21 -0.07 0.21 -0.22 -0.16 18 1 -0.19 -0.42 0.15 -0.10 -0.21 0.07 0.21 0.22 -0.16 19 1 -0.22 0.00 0.34 -0.02 -0.03 -0.01 0.33 -0.02 -0.38 20 1 -0.03 0.16 0.14 0.10 -0.43 -0.17 0.02 -0.08 -0.09 21 1 0.04 0.16 -0.11 -0.02 -0.39 0.19 0.01 0.02 -0.01 22 1 -0.04 0.16 0.11 0.02 -0.38 -0.19 0.01 -0.02 -0.01 23 1 0.03 0.16 -0.14 -0.10 -0.43 0.17 0.02 0.08 -0.09 49 50 51 A A A Frequencies -- 1492.3814 1607.0583 1665.4067 Red. masses -- 6.0422 8.3605 8.5086 Frc consts -- 7.9288 12.7218 13.9043 IR Inten -- 24.2971 8.7313 6.4007 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 2 8 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.07 0.37 0.01 -0.01 0.34 -0.01 -0.01 0.00 0.00 4 6 0.07 -0.37 0.01 -0.01 -0.34 -0.01 0.01 0.00 0.00 5 1 0.02 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 6 1 0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 7 1 -0.33 0.14 0.07 -0.16 0.11 0.19 -0.01 -0.01 0.01 8 1 -0.33 -0.14 0.07 -0.16 -0.11 0.19 0.01 -0.01 -0.01 9 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.09 -0.09 -0.20 -0.18 0.14 0.22 0.25 -0.16 -0.29 11 6 -0.11 0.05 0.10 0.17 -0.25 -0.16 -0.26 0.20 0.25 12 6 -0.11 -0.05 0.10 0.17 0.25 -0.15 0.26 0.20 -0.25 13 6 0.09 0.09 -0.20 -0.18 -0.14 0.22 -0.25 -0.16 0.29 14 6 0.00 -0.01 0.04 0.01 0.01 -0.03 0.02 0.01 -0.05 15 6 0.00 0.01 0.04 0.01 -0.01 -0.03 -0.02 0.01 0.05 16 1 0.03 -0.07 0.16 -0.01 0.12 0.00 -0.02 -0.17 0.08 17 1 -0.09 0.10 0.14 0.07 -0.06 -0.13 0.03 -0.29 0.03 18 1 -0.09 -0.10 0.14 0.07 0.06 -0.13 -0.03 -0.29 -0.03 19 1 0.03 0.07 0.16 -0.01 -0.12 0.00 0.02 -0.17 -0.08 20 1 0.00 0.11 0.12 -0.01 -0.11 -0.13 -0.02 -0.09 -0.14 21 1 -0.07 -0.14 0.13 0.05 0.10 -0.08 -0.05 -0.05 0.05 22 1 -0.07 0.14 0.13 0.05 -0.10 -0.08 0.05 -0.05 -0.05 23 1 0.00 -0.11 0.12 -0.01 0.11 -0.13 0.02 -0.09 0.14 52 53 54 A A A Frequencies -- 2649.6709 2657.4342 2671.9411 Red. masses -- 1.0785 1.0957 1.0894 Frc consts -- 4.4611 4.5590 4.5826 IR Inten -- 0.2633 26.9781 81.1084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.66 0.00 0.20 -0.04 0.00 -0.01 6 1 0.00 0.00 0.00 0.03 0.00 0.72 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.05 0.00 -0.02 0.00 0.00 0.00 0.06 0.00 0.02 15 6 0.05 0.00 0.02 0.00 0.00 0.00 0.06 0.00 0.02 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 17 1 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 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 20 1 0.43 0.18 -0.15 -0.02 -0.01 0.01 -0.43 -0.18 0.15 21 1 -0.30 -0.17 -0.37 -0.01 0.00 -0.01 -0.30 -0.18 -0.37 22 1 0.30 -0.18 0.37 -0.01 0.00 -0.01 -0.29 0.18 -0.37 23 1 -0.43 0.18 0.15 -0.02 0.01 0.01 -0.43 0.18 0.15 55 56 57 A A A Frequencies -- 2697.1330 2731.8616 2733.2523 Red. masses -- 1.0401 1.0531 1.0460 Frc consts -- 4.4578 4.6308 4.6040 IR Inten -- 28.5542 7.9661 40.6680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.68 0.00 0.24 0.00 0.00 0.00 0.01 0.00 0.00 6 1 -0.07 0.00 -0.69 0.00 0.00 0.00 0.00 0.00 -0.02 7 1 0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 8 1 0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 14 6 0.00 0.00 0.00 -0.01 -0.03 0.03 0.01 0.02 -0.03 15 6 0.00 0.00 0.00 0.01 -0.03 -0.03 0.01 -0.02 -0.04 16 1 0.00 0.00 0.00 0.02 -0.12 0.01 0.02 -0.14 0.01 17 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.01 18 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.01 19 1 0.00 0.00 0.00 -0.02 -0.13 -0.01 0.02 0.12 0.01 20 1 0.00 0.00 0.00 0.48 0.18 -0.13 -0.43 -0.16 0.11 21 1 -0.02 -0.01 -0.02 0.29 0.14 0.32 0.32 0.16 0.36 22 1 -0.02 0.01 -0.02 -0.32 0.16 -0.36 0.29 -0.14 0.32 23 1 0.00 0.00 0.00 -0.43 0.16 0.12 -0.48 0.17 0.13 58 59 60 A A A Frequencies -- 2738.0159 2742.0862 2752.0082 Red. masses -- 1.0698 1.0703 1.0756 Frc consts -- 4.7252 4.7415 4.7994 IR Inten -- 55.0381 36.5523 187.7600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.02 -0.04 -0.03 4 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.02 -0.04 0.03 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 -0.10 -0.09 -0.03 0.07 0.06 -0.22 0.46 0.43 8 1 -0.05 -0.10 0.10 -0.03 -0.07 0.06 0.23 0.49 -0.46 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 11 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 12 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 13 6 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 14 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 -0.11 0.64 -0.05 -0.11 0.65 -0.06 -0.02 0.14 -0.01 17 1 -0.09 -0.08 0.11 -0.08 -0.08 0.11 -0.03 -0.03 0.04 18 1 0.09 -0.08 -0.11 -0.08 0.08 0.11 0.03 -0.03 -0.04 19 1 0.11 0.65 0.06 -0.11 -0.66 -0.06 0.02 0.13 0.01 20 1 0.09 0.03 -0.03 -0.10 -0.04 0.03 0.01 0.00 0.00 21 1 0.06 0.03 0.06 0.05 0.02 0.06 0.00 0.00 0.00 22 1 -0.05 0.03 -0.06 0.05 -0.02 0.05 0.00 0.00 0.00 23 1 -0.10 0.04 0.03 -0.10 0.04 0.03 -0.01 0.00 0.00 61 62 63 A A A Frequencies -- 2758.4151 2759.9507 2770.6911 Red. masses -- 1.0847 1.0705 1.0784 Frc consts -- 4.8629 4.8045 4.8775 IR Inten -- 58.8806 64.3221 157.0116 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.04 -0.04 0.00 0.00 0.00 -0.01 0.01 0.01 4 6 0.02 0.04 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 5 1 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 7 1 -0.22 0.47 0.45 -0.01 0.02 0.02 0.06 -0.14 -0.13 8 1 -0.21 -0.45 0.42 0.00 0.01 -0.01 0.06 0.13 -0.13 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 11 6 -0.01 -0.01 0.01 -0.03 -0.03 0.03 -0.03 -0.02 0.04 12 6 -0.01 0.01 0.01 0.03 -0.03 -0.03 -0.03 0.02 0.04 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.05 0.00 -0.03 0.16 -0.01 -0.03 0.17 -0.01 17 1 0.11 0.10 -0.14 0.37 0.33 -0.47 0.35 0.32 -0.45 18 1 0.12 -0.11 -0.16 -0.37 0.33 0.47 0.35 -0.31 -0.45 19 1 0.01 0.05 0.00 0.03 0.17 0.01 -0.03 -0.17 -0.01 20 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.02 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.02 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.545381652.496281777.66776 X 0.99982 0.00001 -0.01907 Y -0.00002 1.00000 -0.00006 Z 0.01907 0.00006 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09122 0.05241 0.04872 Rotational constants (GHZ): 1.90064 1.09213 1.01523 1 imaginary frequencies ignored. Zero-point vibrational energy 470604.8 (Joules/Mol) 112.47724 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.55 233.54 260.84 280.72 307.72 (Kelvin) 326.36 335.46 507.63 663.01 743.99 804.01 812.62 998.81 1111.07 1120.66 1145.20 1184.34 1238.28 1266.47 1325.69 1365.62 1377.63 1409.91 1420.49 1436.43 1458.51 1477.60 1505.99 1513.93 1523.06 1571.60 1589.66 1644.05 1646.03 1681.30 1687.21 1713.77 1720.07 1736.52 1830.11 1845.99 1852.39 1856.95 1872.44 1880.56 1940.09 2027.02 2147.20 2312.20 2396.15 3812.28 3823.45 3844.32 3880.57 3930.53 3932.54 3939.39 3945.25 3959.52 3968.74 3970.95 3986.40 Zero-point correction= 0.179244 (Hartree/Particle) Thermal correction to Energy= 0.188659 Thermal correction to Enthalpy= 0.189603 Thermal correction to Gibbs Free Energy= 0.144887 Sum of electronic and zero-point Energies= 0.171397 Sum of electronic and thermal Energies= 0.180812 Sum of electronic and thermal Enthalpies= 0.181756 Sum of electronic and thermal Free Energies= 0.137040 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.385 37.496 94.113 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.413 Vibrational 116.608 31.534 23.732 Vibration 1 0.598 1.968 4.157 Vibration 2 0.622 1.889 2.523 Vibration 3 0.630 1.865 2.315 Vibration 4 0.636 1.847 2.179 Vibration 5 0.644 1.820 2.010 Vibration 6 0.650 1.800 1.904 Vibration 7 0.654 1.790 1.854 Vibration 8 0.729 1.569 1.154 Vibration 9 0.819 1.337 0.764 Vibration 10 0.872 1.212 0.617 Vibration 11 0.914 1.120 0.526 Vibration 12 0.921 1.107 0.514 Q Log10(Q) Ln(Q) Total Bot 0.227313D-66 -66.643376 -153.452043 Total V=0 0.635205D+16 15.802914 36.387554 Vib (Bot) 0.515757D-80 -80.287555 -184.868927 Vib (Bot) 1 0.295121D+01 0.470000 1.082215 Vib (Bot) 2 0.124459D+01 0.095026 0.218806 Vib (Bot) 3 0.110739D+01 0.044302 0.102009 Vib (Bot) 4 0.102384D+01 0.010234 0.023565 Vib (Bot) 5 0.927203D+00 -0.032825 -0.075583 Vib (Bot) 6 0.869496D+00 -0.060733 -0.139842 Vib (Bot) 7 0.843563D+00 -0.073882 -0.170120 Vib (Bot) 8 0.521962D+00 -0.282361 -0.650160 Vib (Bot) 9 0.368854D+00 -0.433145 -0.997354 Vib (Bot) 10 0.312983D+00 -0.504480 -1.161607 Vib (Bot) 11 0.278451D+00 -0.555251 -1.278512 Vib (Bot) 12 0.273893D+00 -0.562419 -1.295017 Vib (V=0) 0.144123D+03 2.158735 4.970670 Vib (V=0) 1 0.349327D+01 0.543232 1.250837 Vib (V=0) 2 0.184127D+01 0.265117 0.610455 Vib (V=0) 3 0.171504D+01 0.234274 0.539436 Vib (V=0) 4 0.163941D+01 0.214688 0.494337 Vib (V=0) 5 0.155343D+01 0.191290 0.440463 Vib (V=0) 6 0.150301D+01 0.176961 0.407468 Vib (V=0) 7 0.148061D+01 0.170441 0.392455 Vib (V=0) 8 0.122280D+01 0.087357 0.201146 Vib (V=0) 9 0.112133D+01 0.049734 0.114517 Vib (V=0) 10 0.108988D+01 0.037379 0.086067 Vib (V=0) 11 0.107231D+01 0.030319 0.069812 Vib (V=0) 12 0.107010D+01 0.029426 0.067755 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.597860D+06 5.776600 13.301113 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113766 -0.000109556 0.000049629 2 8 -0.000055426 0.000041402 -0.000086639 3 6 0.001792896 -0.007092592 -0.017602467 4 6 0.001681070 0.004477276 -0.018459692 5 1 0.000042491 0.000016387 0.000000201 6 1 0.000088266 0.000004020 -0.000006519 7 1 -0.000049751 0.000009666 -0.000004657 8 1 0.000018253 -0.000005934 0.000001645 9 8 0.000062943 0.000032665 -0.000055707 10 6 -0.001730099 -0.004489807 0.018485885 11 6 -0.000021562 0.000039680 -0.000007755 12 6 -0.000022565 -0.000011072 0.000026299 13 6 -0.001614302 0.007098478 0.017631636 14 6 -0.000021113 0.000007633 0.000047251 15 6 -0.000037114 -0.000037237 0.000060234 16 1 -0.000007458 -0.000004650 -0.000010034 17 1 0.000001231 -0.000000132 -0.000006044 18 1 0.000012134 -0.000008100 -0.000015409 19 1 -0.000011938 0.000006360 -0.000002994 20 1 -0.000032520 -0.000030093 0.000007986 21 1 0.000000388 0.000003398 -0.000011660 22 1 0.000017083 0.000003520 -0.000016640 23 1 0.000000859 0.000048686 -0.000024552 ------------------------------------------------------------------- Cartesian Forces: Max 0.018485885 RMS 0.004593358 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017684448 RMS 0.002099456 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00150 0.00183 0.00238 0.00516 0.01137 Eigenvalues --- 0.01235 0.01254 0.01534 0.01780 0.01973 Eigenvalues --- 0.02053 0.02462 0.02639 0.02718 0.02831 Eigenvalues --- 0.02943 0.03189 0.03528 0.03658 0.04252 Eigenvalues --- 0.04320 0.04470 0.04781 0.05659 0.06063 Eigenvalues --- 0.07238 0.07635 0.08587 0.09727 0.09854 Eigenvalues --- 0.09963 0.10573 0.10642 0.12248 0.14160 Eigenvalues --- 0.14644 0.15864 0.16401 0.20744 0.22845 Eigenvalues --- 0.23222 0.24455 0.24609 0.24879 0.25688 Eigenvalues --- 0.26245 0.26481 0.26884 0.27813 0.27904 Eigenvalues --- 0.28144 0.29439 0.30934 0.32193 0.35966 Eigenvalues --- 0.38081 0.39570 0.41501 0.56226 0.56600 Eigenvalues --- 0.643021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 55.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045300 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000013 Iteration 1 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 2.74671 -0.00003 0.00000 0.00021 0.00021 2.74692 R2 2.07520 0.00001 0.00000 0.00008 0.00008 2.07528 R3 2.07342 -0.00091 0.00000 0.00023 0.00023 2.07365 R4 2.74734 -0.00033 0.00000 -0.00041 -0.00041 2.74692 R5 2.66940 -0.00043 0.00000 -0.00023 -0.00023 2.66918 R6 4.45306 0.00152 0.00000 0.00350 0.00350 4.45656 R7 2.60652 -0.00023 0.00000 0.00015 0.00015 2.60666 R8 2.02515 0.00004 0.00000 0.00021 0.00021 2.02535 R9 4.15740 0.01768 0.00000 0.00000 0.00000 4.15740 R10 2.02543 -0.00001 0.00000 -0.00007 -0.00007 2.02535 R11 2.66892 -0.00040 0.00000 0.00025 0.00025 2.66918 R12 4.15740 0.01738 0.00000 0.00000 0.00000 4.15740 R13 4.32917 -0.00023 0.00000 0.00157 0.00157 4.33073 R14 4.45536 0.00218 0.00000 0.00134 0.00134 4.45670 R15 2.59031 0.00008 0.00000 0.00009 0.00009 2.59039 R16 2.84667 -0.00018 0.00000 -0.00015 -0.00015 2.84652 R17 2.06068 0.00001 0.00000 0.00004 0.00004 2.06072 R18 2.70037 0.00004 0.00000 -0.00011 -0.00011 2.70026 R19 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R20 2.59034 0.00001 0.00000 0.00006 0.00006 2.59039 R21 2.05117 -0.00001 0.00000 -0.00005 -0.00005 2.05113 R22 2.84665 -0.00022 0.00000 -0.00013 -0.00013 2.84652 R23 2.06068 0.00001 0.00000 0.00004 0.00004 2.06072 R24 2.91062 0.00021 0.00000 0.00001 0.00001 2.91063 R25 2.09528 0.00081 0.00000 -0.00007 -0.00007 2.09521 R26 2.09919 -0.00001 0.00000 -0.00011 -0.00011 2.09909 R27 2.09921 -0.00001 0.00000 -0.00012 -0.00012 2.09909 R28 2.09516 0.00096 0.00000 0.00005 0.00005 2.09521 A1 1.89042 0.00000 0.00000 -0.00021 -0.00021 1.89021 A2 1.89682 0.00028 0.00000 0.00029 0.00029 1.89712 A3 1.85914 0.00019 0.00000 0.00005 0.00005 1.85919 A4 2.02426 -0.00029 0.00000 -0.00092 -0.00092 2.02334 A5 1.88985 0.00006 0.00000 0.00036 0.00036 1.89021 A6 1.89662 -0.00019 0.00000 0.00050 0.00050 1.89712 A7 1.86884 -0.00023 0.00000 -0.00009 -0.00009 1.86876 A8 1.54640 -0.00049 0.00000 -0.00089 -0.00089 1.54551 A9 1.58968 0.00084 0.00000 -0.00145 -0.00145 1.58822 A10 1.91378 0.00011 0.00000 0.00014 0.00014 1.91392 A11 1.94396 -0.00009 0.00000 0.00012 0.00012 1.94407 A12 2.34314 0.00010 0.00000 -0.00057 -0.00057 2.34258 A13 2.34221 0.00012 0.00000 0.00036 0.00036 2.34257 A14 1.91415 0.00010 0.00000 -0.00023 -0.00023 1.91392 A15 1.94435 -0.00009 0.00000 -0.00028 -0.00028 1.94407 A16 1.78042 0.00098 0.00000 -0.00034 -0.00034 1.78008 A17 1.86866 -0.00015 0.00000 0.00010 0.00010 1.86875 A18 1.54540 -0.00032 0.00000 0.00003 0.00003 1.54543 A19 1.58901 0.00107 0.00000 -0.00077 -0.00077 1.58823 A20 2.11733 0.00000 0.00000 0.00008 0.00008 2.11741 A21 2.11579 0.00000 0.00000 -0.00013 -0.00013 2.11566 A22 1.99894 0.00000 0.00000 0.00009 0.00009 1.99903 A23 2.06376 0.00005 0.00000 -0.00002 -0.00002 2.06373 A24 2.12692 -0.00002 0.00000 -0.00005 -0.00005 2.12687 A25 2.07681 -0.00003 0.00000 0.00006 0.00006 2.07687 A26 2.06382 -0.00001 0.00000 -0.00009 -0.00009 2.06373 A27 2.07682 0.00001 0.00000 0.00005 0.00005 2.07687 A28 2.12691 0.00000 0.00000 -0.00003 -0.00003 2.12687 A29 2.11736 -0.00010 0.00000 0.00005 0.00006 2.11742 A30 2.11584 0.00004 0.00000 -0.00018 -0.00018 2.11566 A31 1.99893 0.00006 0.00000 0.00010 0.00010 1.99903 A32 1.97544 0.00018 0.00000 -0.00001 -0.00001 1.97543 A33 1.92101 0.00064 0.00000 -0.00019 -0.00019 1.92082 A34 1.87663 -0.00067 0.00000 0.00034 0.00034 1.87697 A35 1.93032 -0.00053 0.00000 -0.00040 -0.00040 1.92992 A36 1.91091 0.00030 0.00000 0.00028 0.00028 1.91119 A37 1.84409 0.00006 0.00000 0.00001 0.00001 1.84410 A38 1.97549 -0.00014 0.00000 -0.00006 -0.00006 1.97543 A39 1.87672 -0.00073 0.00000 0.00025 0.00025 1.87696 A40 1.92080 0.00149 0.00000 0.00005 0.00005 1.92085 A41 1.91097 0.00057 0.00000 0.00022 0.00022 1.91118 A42 1.93060 -0.00075 0.00000 -0.00069 -0.00069 1.92991 A43 1.84378 -0.00047 0.00000 0.00030 0.00030 1.84409 A44 1.90695 0.00299 0.00000 0.00049 0.00049 1.90744 A45 0.92883 -0.00055 0.00000 -0.00020 -0.00020 0.92862 A46 2.16781 0.00153 0.00000 0.00078 0.00078 2.16859 A47 1.90684 0.00226 0.00000 0.00054 0.00054 1.90738 D1 2.04767 -0.00047 0.00000 0.00204 0.00204 2.04971 D2 -2.65246 0.00026 0.00000 0.00025 0.00025 -2.65221 D3 -2.02245 -0.00065 0.00000 0.00094 0.00094 -2.02151 D4 -0.43940 0.00009 0.00000 -0.00085 -0.00085 -0.44024 D5 0.01816 -0.00063 0.00000 0.00170 0.00170 0.01986 D6 1.60121 0.00010 0.00000 -0.00009 -0.00009 1.60112 D7 1.55181 -0.00007 0.00000 0.00040 0.00040 1.55221 D8 -2.59756 -0.00006 0.00000 -0.00030 -0.00030 -2.59787 D9 -0.46467 -0.00034 0.00000 -0.00008 -0.00008 -0.46475 D10 -0.01858 0.00067 0.00000 -0.00128 -0.00128 -0.01986 D11 -1.60063 -0.00036 0.00000 -0.00048 -0.00048 -1.60111 D12 -2.04847 0.00054 0.00000 -0.00124 -0.00124 -2.04971 D13 2.65266 -0.00048 0.00000 -0.00043 -0.00043 2.65222 D14 2.02217 0.00099 0.00000 -0.00066 -0.00066 2.02151 D15 0.44011 -0.00004 0.00000 0.00014 0.00014 0.44025 D16 -0.01110 0.00036 0.00000 -0.00151 -0.00151 -0.01261 D17 -2.79170 0.00011 0.00000 -0.00071 -0.00071 -2.79241 D18 -1.56217 0.00062 0.00000 -0.00013 -0.00013 -1.56231 D19 1.94041 0.00037 0.00000 0.00067 0.00067 1.94108 D20 -1.83035 -0.00017 0.00000 -0.00054 -0.00054 -1.83089 D21 0.03815 -0.00042 0.00000 -0.00061 -0.00060 0.03755 D22 -2.66498 -0.00027 0.00000 0.00123 0.00123 -2.66375 D23 -0.00072 0.00006 0.00000 0.00072 0.00072 0.00000 D24 -0.00045 0.00002 0.00000 0.00044 0.00044 -0.00001 D25 2.66381 0.00035 0.00000 -0.00007 -0.00007 2.66374 D26 0.01224 -0.00046 0.00000 0.00038 0.00038 0.01261 D27 1.56206 -0.00047 0.00000 0.00017 0.00017 1.56223 D28 2.79224 -0.00016 0.00000 0.00018 0.00018 2.79242 D29 -1.94112 -0.00017 0.00000 -0.00003 -0.00003 -1.94115 D30 0.33299 0.00018 0.00000 -0.00010 -0.00010 0.33288 D31 -1.22746 -0.00150 0.00000 -0.00014 -0.00014 -1.22760 D32 -0.24377 0.00000 0.00000 -0.00001 -0.00001 -0.24378 D33 1.83038 0.00042 0.00000 0.00061 0.00061 1.83099 D34 -2.11209 0.00017 0.00000 -0.00012 -0.00012 -2.11222 D35 -0.03795 0.00060 0.00000 0.00049 0.00049 -0.03745 D36 0.55493 0.00003 0.00000 -0.00002 -0.00002 0.55490 D37 -2.77810 0.00001 0.00000 -0.00012 -0.00012 -2.77822 D38 -2.94323 0.00004 0.00000 0.00014 0.00014 -2.94309 D39 0.00693 0.00003 0.00000 0.00004 0.00004 0.00697 D40 -0.52926 0.00000 0.00000 -0.00002 -0.00002 -0.52928 D41 1.58362 0.00013 0.00000 0.00039 0.00039 1.58401 D42 -2.69942 -0.00005 0.00000 0.00091 0.00091 -2.69852 D43 2.94662 -0.00001 0.00000 -0.00013 -0.00013 2.94649 D44 -1.22368 0.00012 0.00000 0.00028 0.00028 -1.22340 D45 0.77646 -0.00006 0.00000 0.00080 0.00080 0.77726 D46 -0.00012 0.00002 0.00000 0.00011 0.00011 0.00000 D47 2.95599 0.00000 0.00000 -0.00033 -0.00033 2.95567 D48 -2.95590 0.00003 0.00000 0.00022 0.00022 -2.95567 D49 0.00021 0.00001 0.00000 -0.00022 -0.00022 0.00000 D50 -0.55474 0.00001 0.00000 -0.00016 -0.00016 -0.55490 D51 2.94317 -0.00001 0.00000 -0.00007 -0.00007 2.94309 D52 2.77794 0.00003 0.00000 0.00029 0.00029 2.77823 D53 -0.00734 0.00001 0.00000 0.00037 0.00037 -0.00697 D54 0.52914 0.00002 0.00000 0.00013 0.00013 0.52927 D55 2.69905 -0.00005 0.00000 -0.00056 -0.00056 2.69849 D56 -1.58358 -0.00001 0.00000 -0.00045 -0.00045 -1.58403 D57 -2.94650 0.00003 0.00000 0.00000 0.00000 -2.94651 D58 -0.77659 -0.00004 0.00000 -0.00069 -0.00069 -0.77728 D59 1.22397 0.00000 0.00000 -0.00058 -0.00058 1.22339 D60 0.00003 -0.00002 0.00000 -0.00003 -0.00003 0.00001 D61 -2.09339 0.00060 0.00000 -0.00045 -0.00045 -2.09384 D62 2.16485 0.00126 0.00000 -0.00055 -0.00055 2.16430 D63 -2.16479 -0.00059 0.00000 0.00054 0.00054 -2.16425 D64 2.02497 0.00002 0.00000 0.00012 0.00012 2.02509 D65 0.00002 0.00069 0.00000 0.00002 0.00002 0.00004 D66 2.09327 -0.00054 0.00000 0.00059 0.00059 2.09386 D67 -0.00015 0.00008 0.00000 0.00017 0.00017 0.00002 D68 -2.02511 0.00074 0.00000 0.00007 0.00007 -2.02503 D69 -0.75455 -0.00112 0.00000 0.00074 0.00074 -0.75381 D70 1.44119 -0.00080 0.00000 0.00030 0.00030 1.44149 D71 -2.77570 -0.00069 0.00000 0.00043 0.00043 -2.77528 D72 1.76735 0.00148 0.00000 -0.00072 -0.00072 1.76663 D73 0.75454 0.00085 0.00000 -0.00078 -0.00078 0.75375 D74 -0.42851 0.00112 0.00000 -0.00018 -0.00018 -0.42869 D75 -1.44133 0.00048 0.00000 -0.00023 -0.00023 -1.44156 D76 -2.49484 0.00110 0.00000 -0.00025 -0.00025 -2.49509 D77 2.77553 0.00047 0.00000 -0.00031 -0.00031 2.77522 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 16:14:36 2018.