Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6084. 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 06-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-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 -1.45511 1.53251 0. C -2.5969 2.12612 0.76127 C -2.57905 -0.44576 0.6983 C -1.44052 0.19532 -0.03184 H -0.79656 2.14011 -0.61941 H -2.66643 3.21377 0.71607 H -2.60988 -1.53442 0.61651 H -0.77587 -0.36915 -0.6831 C -2.6647 1.5816 2.19958 H -3.56308 1.97508 2.67571 H -1.82186 1.95816 2.78539 C -2.65321 0.0248 2.16212 H -3.54652 -0.40284 2.61663 H -1.80721 -0.37174 2.72871 C -4.49579 1.50137 -0.31842 C -4.46724 -0.02001 -0.34738 C -6.37101 0.69264 0.74582 H -4.47324 2.00347 -1.2873 H -4.44535 -0.46065 -1.34754 H -7.39441 0.68455 0.34646 H -6.43409 0.67077 1.84258 O -5.70473 1.85193 0.31154 O -5.67227 -0.42803 0.26573 Add virtual bond connecting atoms C15 and C2 Dist= 4.29D+00. Add virtual bond connecting atoms C16 and C3 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4952 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3376 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0908 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5394 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.272 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4968 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0922 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5394 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.2 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0933 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5573 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0927 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.5219 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0915 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4076 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0931 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.4123 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0986 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0988 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4059 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4052 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.6657 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.9879 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 122.5126 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 115.0522 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 111.6483 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 106.6854 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 112.8673 calculate D2E/DX2 analytically ! ! A8 A(6,2,15) 101.6082 calculate D2E/DX2 analytically ! ! A9 A(9,2,15) 108.055 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 114.3229 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 111.69 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 109.7612 calculate D2E/DX2 analytically ! ! A13 A(7,3,12) 111.9968 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 97.6472 calculate D2E/DX2 analytically ! ! A15 A(12,3,16) 110.5775 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.0953 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 122.6403 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 122.2956 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 108.4614 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 110.1719 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 109.3175 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.0771 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 112.1721 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.5797 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 109.1968 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 108.4302 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 110.1719 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 112.1006 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.8567 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.0218 calculate D2E/DX2 analytically ! ! A31 A(2,15,16) 105.5603 calculate D2E/DX2 analytically ! ! A32 A(2,15,18) 106.1455 calculate D2E/DX2 analytically ! ! A33 A(2,15,22) 115.8919 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 116.2684 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 105.8781 calculate D2E/DX2 analytically ! ! A36 A(18,15,22) 107.4843 calculate D2E/DX2 analytically ! ! A37 A(3,16,15) 101.5665 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 109.8572 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 118.0391 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 114.8812 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 105.3399 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.3278 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 108.0128 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 109.5884 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 109.4599 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 110.607 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 110.7134 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 108.4471 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 109.8721 calculate D2E/DX2 analytically ! ! A50 A(16,23,17) 110.0109 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -174.7115 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 54.9709 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -62.8736 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -4.9252 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -135.2428 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 106.9127 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.2959 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) 169.2597 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.4306 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) -0.4667 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -174.8561 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 69.4426 calculate D2E/DX2 analytically ! ! D13 D(1,2,9,12) -52.2659 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,10) 53.7044 calculate D2E/DX2 analytically ! ! D15 D(6,2,9,11) -61.9969 calculate D2E/DX2 analytically ! ! D16 D(6,2,9,12) 176.2946 calculate D2E/DX2 analytically ! ! D17 D(15,2,9,10) -57.837 calculate D2E/DX2 analytically ! ! D18 D(15,2,9,11) -173.5383 calculate D2E/DX2 analytically ! ! D19 D(15,2,9,12) 64.7533 calculate D2E/DX2 analytically ! ! D20 D(1,2,15,16) 57.3462 calculate D2E/DX2 analytically ! ! D21 D(1,2,15,18) -66.633 calculate D2E/DX2 analytically ! ! D22 D(1,2,15,22) 174.1446 calculate D2E/DX2 analytically ! ! D23 D(6,2,15,16) 178.2006 calculate D2E/DX2 analytically ! ! D24 D(6,2,15,18) 54.2215 calculate D2E/DX2 analytically ! ! D25 D(6,2,15,22) -65.0009 calculate D2E/DX2 analytically ! ! D26 D(9,2,15,16) -62.8379 calculate D2E/DX2 analytically ! ! D27 D(9,2,15,18) 173.1829 calculate D2E/DX2 analytically ! ! D28 D(9,2,15,22) 53.9606 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 175.9599 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) 6.9534 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,1) -55.5675 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,8) 135.4259 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,1) 67.4447 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,8) -101.5619 calculate D2E/DX2 analytically ! ! D35 D(4,3,12,9) 52.6526 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 175.061 calculate D2E/DX2 analytically ! ! D37 D(4,3,12,14) -69.3217 calculate D2E/DX2 analytically ! ! D38 D(7,3,12,9) -177.6497 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,13) -55.2414 calculate D2E/DX2 analytically ! ! D40 D(7,3,12,14) 60.3759 calculate D2E/DX2 analytically ! ! D41 D(16,3,12,9) -69.894 calculate D2E/DX2 analytically ! ! D42 D(16,3,12,13) 52.5144 calculate D2E/DX2 analytically ! ! D43 D(16,3,12,14) 168.1316 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,15) -59.1786 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,19) 62.8621 calculate D2E/DX2 analytically ! ! D46 D(4,3,16,23) -173.694 calculate D2E/DX2 analytically ! ! D47 D(7,3,16,15) -178.5071 calculate D2E/DX2 analytically ! ! D48 D(7,3,16,19) -56.4664 calculate D2E/DX2 analytically ! ! D49 D(7,3,16,23) 66.9776 calculate D2E/DX2 analytically ! ! D50 D(12,3,16,15) 64.4873 calculate D2E/DX2 analytically ! ! D51 D(12,3,16,19) -173.472 calculate D2E/DX2 analytically ! ! D52 D(12,3,16,23) -50.028 calculate D2E/DX2 analytically ! ! D53 D(2,9,12,3) -0.0468 calculate D2E/DX2 analytically ! ! D54 D(2,9,12,13) -120.2252 calculate D2E/DX2 analytically ! ! D55 D(2,9,12,14) 121.5138 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) 120.2981 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.1198 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -118.1413 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) -121.5089 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 118.3127 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0516 calculate D2E/DX2 analytically ! ! D62 D(2,15,16,3) 0.0691 calculate D2E/DX2 analytically ! ! D63 D(2,15,16,19) -118.4278 calculate D2E/DX2 analytically ! ! D64 D(2,15,16,23) 123.6893 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,3) 117.413 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) -1.0839 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,23) -118.9667 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,3) -123.3305 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,19) 118.1726 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) 0.2898 calculate D2E/DX2 analytically ! ! D71 D(2,15,22,17) -112.7826 calculate D2E/DX2 analytically ! ! D72 D(16,15,22,17) 3.8381 calculate D2E/DX2 analytically ! ! D73 D(18,15,22,17) 128.7293 calculate D2E/DX2 analytically ! ! D74 D(3,16,23,17) 108.1148 calculate D2E/DX2 analytically ! ! D75 D(15,16,23,17) -4.3217 calculate D2E/DX2 analytically ! ! D76 D(19,16,23,17) -127.1831 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,15) -126.0649 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,15) 114.9575 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,15) -6.6278 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,16) 126.3541 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,16) -114.6836 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,16) 6.8363 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455108 1.532508 0.000000 2 6 0 -2.596896 2.126117 0.761268 3 6 0 -2.579046 -0.445758 0.698300 4 6 0 -1.440522 0.195320 -0.031838 5 1 0 -0.796562 2.140113 -0.619409 6 1 0 -2.666428 3.213771 0.716068 7 1 0 -2.609882 -1.534424 0.616508 8 1 0 -0.775870 -0.369147 -0.683102 9 6 0 -2.664700 1.581600 2.199581 10 1 0 -3.563076 1.975085 2.675705 11 1 0 -1.821863 1.958160 2.785394 12 6 0 -2.653208 0.024804 2.162122 13 1 0 -3.546524 -0.402843 2.616630 14 1 0 -1.807208 -0.371743 2.728712 15 6 0 -4.495787 1.501366 -0.318420 16 6 0 -4.467245 -0.020011 -0.347379 17 6 0 -6.371013 0.692639 0.745824 18 1 0 -4.473239 2.003471 -1.287299 19 1 0 -4.445347 -0.460655 -1.347540 20 1 0 -7.394415 0.684555 0.346458 21 1 0 -6.434091 0.670769 1.842584 22 8 0 -5.704729 1.851935 0.311537 23 8 0 -5.672274 -0.428028 0.265729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495186 0.000000 3 C 2.379999 2.572708 0.000000 4 C 1.337646 2.386251 1.496770 0.000000 5 H 1.089281 2.268847 3.405926 2.131231 0.000000 6 H 2.192418 1.090811 3.660615 3.342642 2.536265 7 H 3.334615 3.663425 1.092170 2.186268 4.279935 8 H 2.131733 3.410085 2.272792 1.088361 2.510154 9 C 2.510713 1.539429 2.524156 2.898209 3.427620 10 H 3.434938 2.149740 3.277030 3.873447 4.305649 11 H 2.841498 2.173930 3.272325 3.345119 3.560482 12 C 2.895408 2.526080 1.539384 2.512597 3.957093 13 H 3.868638 3.277163 2.148917 3.436194 4.949835 14 H 3.346045 3.276240 2.173427 2.841946 4.305896 15 C 3.057464 2.271965 2.915288 3.335045 3.766013 16 C 3.406457 3.055023 2.200000 3.050735 4.267791 17 C 5.042594 4.037209 3.959446 5.016156 5.918914 18 H 3.314824 2.780707 3.678219 3.747394 3.739345 19 H 3.837980 3.815131 2.769253 3.345197 4.539581 20 H 6.009527 5.026565 4.958747 5.985925 6.825189 21 H 5.378473 4.243977 4.173414 5.354926 6.324722 22 O 4.272981 3.152151 3.898573 4.587563 5.003979 23 O 4.658197 4.028295 3.123378 4.287753 5.581342 6 7 8 9 10 6 H 0.000000 7 H 4.749575 0.000000 8 H 4.285929 2.531888 0.000000 9 C 2.205628 3.495530 3.960171 0.000000 10 H 2.485658 4.179177 4.954344 1.090231 0.000000 11 H 2.563583 4.186070 4.305917 1.093320 1.744747 12 C 3.501536 2.195903 3.431457 1.557289 2.212515 13 H 4.179306 2.481585 4.308815 2.211234 2.378719 14 H 4.200584 2.541165 3.564287 2.197913 2.931464 15 C 2.710913 3.694150 4.179664 3.114425 3.171616 16 C 3.851130 2.583084 3.723016 3.507325 3.733224 17 C 4.481176 4.372943 5.871528 4.079266 3.640552 18 H 2.956835 4.428688 4.434513 3.950585 4.066277 19 H 4.574323 2.894719 3.730269 4.463583 4.785157 20 H 5.374700 5.280961 6.780517 5.158387 4.665835 21 H 4.683074 4.581562 6.282991 3.894273 3.261603 22 O 3.354029 4.597663 5.496922 3.588811 3.192355 23 O 4.743480 3.274966 4.987837 4.101693 4.003954 11 12 13 14 15 11 H 0.000000 12 C 2.194873 0.000000 13 H 2.928698 1.089712 0.000000 14 H 2.330638 1.092698 1.743201 0.000000 15 C 4.122159 3.424678 3.625139 4.474596 0.000000 16 C 4.552523 3.096826 3.127241 4.081893 1.521919 17 C 5.143554 4.034101 3.560580 5.088523 2.302852 18 H 4.859905 4.373344 4.678655 5.373798 1.091487 19 H 5.460263 3.970536 4.065202 4.856286 2.216113 20 H 6.214806 5.119663 4.598084 6.165045 3.084037 21 H 4.880462 3.848954 3.176449 4.824945 3.019413 22 O 4.605203 4.009345 3.880119 5.096876 1.407581 23 O 5.183461 3.593900 3.169571 4.583469 2.334076 16 17 18 19 20 16 C 0.000000 17 C 2.308093 0.000000 18 H 2.231134 3.074641 0.000000 19 H 1.093146 3.069275 2.465019 0.000000 20 H 3.089684 1.098595 3.597495 3.588612 0.000000 21 H 3.023507 1.098790 3.926475 3.925826 1.777865 22 O 2.338742 1.405883 2.023810 3.112338 2.054029 23 O 1.412259 1.405212 3.124382 2.027079 2.051859 21 22 23 21 H 0.000000 22 O 2.066695 0.000000 23 O 2.067411 2.280653 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 -2.182857 -0.534312 -0.972276 2 6 0 -1.178887 -1.281777 -0.154399 3 6 0 -1.066945 1.276283 0.095844 4 6 0 -2.130026 0.795920 -0.841934 5 1 0 -2.783358 -1.024195 -1.737747 6 1 0 -1.155513 -2.359175 -0.323326 7 1 0 -0.974378 2.363063 0.152204 8 1 0 -2.677094 1.472051 -1.496223 9 6 0 -1.272763 -0.911986 1.337004 10 1 0 -0.463400 -1.413000 1.868530 11 1 0 -2.201358 -1.300252 1.763981 12 6 0 -1.205769 0.636415 1.489042 13 1 0 -0.359836 0.952256 2.099054 14 1 0 -2.098494 1.016999 1.991224 15 6 0 0.871476 -0.656404 -0.907225 16 6 0 0.918808 0.856966 -0.753248 17 6 0 2.628733 -0.094306 0.470898 18 1 0 0.951229 -1.041085 -1.925559 19 1 0 1.047783 1.410467 -1.687042 20 1 0 3.694554 -0.104092 0.204742 21 1 0 2.549841 -0.202987 1.561450 22 8 0 1.970481 -1.151977 -0.180671 23 8 0 2.051946 1.115621 0.048981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9329923 0.8752234 0.8376177 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 631.1866953451 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.53D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.450718187 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.35D-01 1.27D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.47D-02 4.97D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.82D-04 2.23D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.14D-07 1.04D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.41D-10 2.63D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.72D-13 6.06D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.14D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17156 -19.17136 -10.28653 -10.25601 -10.25438 Alpha occ. eigenvalues -- -10.20209 -10.20030 -10.18223 -10.18156 -10.18155 Alpha occ. eigenvalues -- -10.18013 -1.09978 -1.00791 -0.82855 -0.75764 Alpha occ. eigenvalues -- -0.73782 -0.71353 -0.62777 -0.61492 -0.58931 Alpha occ. eigenvalues -- -0.58874 -0.51899 -0.49997 -0.49357 -0.48043 Alpha occ. eigenvalues -- -0.45053 -0.44134 -0.43163 -0.40275 -0.39184 Alpha occ. eigenvalues -- -0.38206 -0.38095 -0.35760 -0.34748 -0.33591 Alpha occ. eigenvalues -- -0.33256 -0.30974 -0.30535 -0.27955 -0.21045 Alpha occ. eigenvalues -- -0.20324 Alpha virt. eigenvalues -- -0.01525 -0.01038 0.08466 0.09129 0.11424 Alpha virt. eigenvalues -- 0.11786 0.13232 0.13403 0.14272 0.15651 Alpha virt. eigenvalues -- 0.16128 0.17238 0.17428 0.18568 0.18660 Alpha virt. eigenvalues -- 0.20603 0.21522 0.21746 0.23283 0.24835 Alpha virt. eigenvalues -- 0.25630 0.27828 0.30471 0.33402 0.39904 Alpha virt. eigenvalues -- 0.40860 0.46374 0.50147 0.51132 0.52376 Alpha virt. eigenvalues -- 0.53540 0.54389 0.54735 0.56745 0.57534 Alpha virt. eigenvalues -- 0.60141 0.60206 0.61882 0.62776 0.66071 Alpha virt. eigenvalues -- 0.66575 0.69175 0.71552 0.73458 0.73912 Alpha virt. eigenvalues -- 0.75597 0.78520 0.80817 0.81283 0.82051 Alpha virt. eigenvalues -- 0.83117 0.84897 0.85504 0.86497 0.87691 Alpha virt. eigenvalues -- 0.87898 0.88288 0.88966 0.90691 0.92393 Alpha virt. eigenvalues -- 0.94177 0.96038 0.96343 0.97078 1.02022 Alpha virt. eigenvalues -- 1.04069 1.05137 1.05478 1.09733 1.11954 Alpha virt. eigenvalues -- 1.12138 1.12675 1.18664 1.22622 1.27612 Alpha virt. eigenvalues -- 1.28696 1.34612 1.37502 1.42272 1.45005 Alpha virt. eigenvalues -- 1.46404 1.49781 1.50283 1.54585 1.58375 Alpha virt. eigenvalues -- 1.59334 1.70761 1.71688 1.74002 1.74266 Alpha virt. eigenvalues -- 1.77032 1.78353 1.82288 1.83389 1.85517 Alpha virt. eigenvalues -- 1.86609 1.88738 1.92813 1.94752 1.97518 Alpha virt. eigenvalues -- 1.99052 2.00599 2.02659 2.03341 2.05661 Alpha virt. eigenvalues -- 2.08169 2.12634 2.13394 2.16372 2.17510 Alpha virt. eigenvalues -- 2.20986 2.23415 2.27757 2.28544 2.30787 Alpha virt. eigenvalues -- 2.34497 2.36378 2.38827 2.42693 2.44403 Alpha virt. eigenvalues -- 2.45366 2.48180 2.51002 2.52697 2.55015 Alpha virt. eigenvalues -- 2.58485 2.62799 2.66193 2.66772 2.69060 Alpha virt. eigenvalues -- 2.75418 2.77526 2.82327 2.87249 2.89618 Alpha virt. eigenvalues -- 2.95640 3.05508 3.96772 4.02367 4.09852 Alpha virt. eigenvalues -- 4.24450 4.24836 4.30703 4.31728 4.44315 Alpha virt. eigenvalues -- 4.50833 4.58543 4.81225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932315 0.428945 -0.054239 0.599563 0.365863 -0.041907 2 C 0.428945 5.038873 -0.017301 -0.056621 -0.044874 0.353523 3 C -0.054239 -0.017301 5.044612 0.421310 0.006172 0.000348 4 C 0.599563 -0.056621 0.421310 4.949982 -0.052773 0.008241 5 H 0.365863 -0.044874 0.006172 -0.052773 0.604906 -0.005665 6 H -0.041907 0.353523 0.000348 0.008241 -0.005665 0.624603 7 H 0.008501 0.000570 0.352031 -0.042174 -0.000130 -0.000040 8 H -0.052098 0.005900 -0.044636 0.367596 -0.007572 -0.000131 9 C -0.027696 0.379801 -0.044258 -0.030993 0.004310 -0.046754 10 H 0.004631 -0.035165 0.001528 0.000844 -0.000176 -0.000994 11 H -0.006042 -0.035330 0.002450 0.001651 0.000271 -0.001488 12 C -0.031629 -0.043289 0.374811 -0.025769 -0.000257 0.006213 13 H 0.000824 0.001637 -0.035339 0.004618 0.000017 -0.000152 14 H 0.001760 0.002015 -0.033237 -0.005835 -0.000004 -0.000131 15 C -0.004317 0.215086 -0.015143 -0.016961 0.001289 -0.016424 16 C -0.012145 -0.013619 0.220835 -0.006271 -0.000096 0.000987 17 C -0.000048 0.001290 0.001436 -0.000053 0.000001 -0.000068 18 H -0.001208 -0.022142 0.001754 0.001962 -0.000129 0.000858 19 H 0.001268 0.001504 -0.022363 -0.000691 0.000028 -0.000045 20 H 0.000002 -0.000086 -0.000109 0.000003 0.000000 0.000001 21 H -0.000011 0.000457 0.000593 -0.000018 0.000000 -0.000002 22 O 0.000228 -0.013365 -0.000250 0.000209 -0.000006 0.000681 23 O 0.000142 -0.000062 -0.013495 0.000303 0.000000 -0.000008 7 8 9 10 11 12 1 C 0.008501 -0.052098 -0.027696 0.004631 -0.006042 -0.031629 2 C 0.000570 0.005900 0.379801 -0.035165 -0.035330 -0.043289 3 C 0.352031 -0.044636 -0.044258 0.001528 0.002450 0.374811 4 C -0.042174 0.367596 -0.030993 0.000844 0.001651 -0.025769 5 H -0.000130 -0.007572 0.004310 -0.000176 0.000271 -0.000257 6 H -0.000040 -0.000131 -0.046754 -0.000994 -0.001488 0.006213 7 H 0.629312 -0.005953 0.006410 -0.000162 -0.000117 -0.047528 8 H -0.005953 0.602380 -0.000237 0.000016 -0.000011 0.004373 9 C 0.006410 -0.000237 5.046085 0.360152 0.375454 0.327301 10 H -0.000162 0.000016 0.360152 0.599184 -0.042097 -0.026327 11 H -0.000117 -0.000011 0.375454 -0.042097 0.599230 -0.036642 12 C -0.047528 0.004373 0.327301 -0.026327 -0.036642 5.055726 13 H -0.000748 -0.000173 -0.027016 -0.009829 0.004298 0.359235 14 H -0.002008 0.000222 -0.035025 0.004164 -0.010138 0.376001 15 C 0.001516 -0.000143 -0.005731 -0.003882 0.001593 -0.009394 16 C -0.021257 0.001231 -0.006865 0.001136 0.000012 -0.007373 17 C -0.000102 0.000001 0.000052 0.000126 0.000006 0.000147 18 H -0.000081 0.000042 0.000409 0.000164 -0.000029 0.000173 19 H 0.000707 -0.000077 0.000089 -0.000016 0.000002 0.000545 20 H 0.000001 0.000000 0.000010 0.000014 0.000000 0.000015 21 H -0.000001 0.000000 -0.000015 -0.000115 0.000009 -0.000108 22 O -0.000015 0.000001 -0.000071 0.002819 -0.000031 0.000405 23 O 0.000780 -0.000005 0.000174 -0.000126 -0.000002 -0.000075 13 14 15 16 17 18 1 C 0.000824 0.001760 -0.004317 -0.012145 -0.000048 -0.001208 2 C 0.001637 0.002015 0.215086 -0.013619 0.001290 -0.022142 3 C -0.035339 -0.033237 -0.015143 0.220835 0.001436 0.001754 4 C 0.004618 -0.005835 -0.016961 -0.006271 -0.000053 0.001962 5 H 0.000017 -0.000004 0.001289 -0.000096 0.000001 -0.000129 6 H -0.000152 -0.000131 -0.016424 0.000987 -0.000068 0.000858 7 H -0.000748 -0.002008 0.001516 -0.021257 -0.000102 -0.000081 8 H -0.000173 0.000222 -0.000143 0.001231 0.000001 0.000042 9 C -0.027016 -0.035025 -0.005731 -0.006865 0.000052 0.000409 10 H -0.009829 0.004164 -0.003882 0.001136 0.000126 0.000164 11 H 0.004298 -0.010138 0.001593 0.000012 0.000006 -0.000029 12 C 0.359235 0.376001 -0.009394 -0.007373 0.000147 0.000173 13 H 0.599044 -0.041209 0.001416 -0.003919 0.000170 -0.000023 14 H -0.041209 0.592165 0.000050 0.001603 0.000007 0.000002 15 C 0.001416 0.000050 4.934536 0.365573 -0.062248 0.359153 16 C -0.003919 0.001603 0.365573 4.930556 -0.062212 -0.041946 17 C 0.000170 0.000007 -0.062248 -0.062212 4.654306 0.005987 18 H -0.000023 0.000002 0.359153 -0.041946 0.005987 0.588810 19 H 0.000163 -0.000027 -0.041398 0.361942 0.006013 -0.001984 20 H 0.000017 0.000000 0.002585 0.002551 0.365237 0.000432 21 H -0.000071 0.000010 0.003541 0.003299 0.361849 -0.000508 22 O -0.000196 -0.000002 0.251207 -0.037138 0.259819 -0.044992 23 O 0.002942 -0.000030 -0.037138 0.251952 0.259815 0.002425 19 20 21 22 23 1 C 0.001268 0.000002 -0.000011 0.000228 0.000142 2 C 0.001504 -0.000086 0.000457 -0.013365 -0.000062 3 C -0.022363 -0.000109 0.000593 -0.000250 -0.013495 4 C -0.000691 0.000003 -0.000018 0.000209 0.000303 5 H 0.000028 0.000000 0.000000 -0.000006 0.000000 6 H -0.000045 0.000001 -0.000002 0.000681 -0.000008 7 H 0.000707 0.000001 -0.000001 -0.000015 0.000780 8 H -0.000077 0.000000 0.000000 0.000001 -0.000005 9 C 0.000089 0.000010 -0.000015 -0.000071 0.000174 10 H -0.000016 0.000014 -0.000115 0.002819 -0.000126 11 H 0.000002 0.000000 0.000009 -0.000031 -0.000002 12 C 0.000545 0.000015 -0.000108 0.000405 -0.000075 13 H 0.000163 0.000017 -0.000071 -0.000196 0.002942 14 H -0.000027 0.000000 0.000010 -0.000002 -0.000030 15 C -0.041398 0.002585 0.003541 0.251207 -0.037138 16 C 0.361942 0.002551 0.003299 -0.037138 0.251952 17 C 0.006013 0.365237 0.361849 0.259819 0.259815 18 H -0.001984 0.000432 -0.000508 -0.044992 0.002425 19 H 0.584788 0.000447 -0.000512 0.002265 -0.045796 20 H 0.000447 0.640006 -0.077210 -0.038154 -0.038370 21 H -0.000512 -0.077210 0.659894 -0.044201 -0.043944 22 O 0.002265 -0.038154 -0.044201 8.175036 -0.045216 23 O -0.045796 -0.038370 -0.043944 -0.045216 8.178992 Mulliken charges: 1 1 C -0.112701 2 C -0.147747 3 C -0.147510 4 C -0.118121 5 H 0.128825 6 H 0.118357 7 H 0.120489 8 H 0.129276 9 C -0.275585 10 H 0.144110 11 H 0.146951 12 C -0.276552 13 H 0.144297 14 H 0.149648 15 C 0.075234 16 C 0.071164 17 C 0.208471 18 H 0.150868 19 H 0.153148 20 H 0.142608 21 H 0.137063 22 O -0.469032 23 O -0.473260 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016123 2 C -0.029390 3 C -0.027021 4 C 0.011155 9 C 0.015476 12 C 0.017392 15 C 0.226103 16 C 0.224312 17 C 0.488141 22 O -0.469032 23 O -0.473260 APT charges: 1 1 C -0.432589 2 C -0.736429 3 C -0.752721 4 C -0.441922 5 H 0.624950 6 H 0.474490 7 H 0.454859 8 H 0.621720 9 C -0.847420 10 H 0.347836 11 H 0.580470 12 C -0.827144 13 H 0.341057 14 H 0.583883 15 C -0.470476 16 C -0.442413 17 C -0.643629 18 H 0.526020 19 H 0.535416 20 H 0.656557 21 H 0.385747 22 O -0.267986 23 O -0.270275 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.192360 2 C -0.261939 3 C -0.297862 4 C 0.179797 9 C 0.080886 12 C 0.097796 15 C 0.055544 16 C 0.093003 17 C 0.398676 22 O -0.267986 23 O -0.270275 Electronic spatial extent (au): = 1610.3911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3850 Y= 0.0517 Z= -0.2898 Tot= 0.4846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.0102 YY= -67.7443 ZZ= -61.1508 XY= -0.2015 XZ= 1.1262 YZ= -0.7658 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9582 YY= -3.7759 ZZ= 2.8177 XY= -0.2015 XZ= 1.1262 YZ= -0.7658 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.3788 YYY= 0.8793 ZZZ= -3.1959 XYY= -6.0021 XXY= -1.6026 XXZ= 1.3264 XZZ= 6.9787 YZZ= -0.1436 YYZ= -3.0074 XYZ= -1.6420 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1197.6314 YYYY= -450.0787 ZZZZ= -408.6595 XXXY= -5.3304 XXXZ= 24.9712 YYYX= 0.5718 YYYZ= -1.4826 ZZZX= -0.7672 ZZZY= 1.6633 XXYY= -298.2544 XXZZ= -255.5522 YYZZ= -138.4170 XXYZ= -3.7981 YYXZ= 1.5851 ZZXY= -0.0447 N-N= 6.311866953451D+02 E-N=-2.426880685577D+03 KE= 4.952740487908D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 248.365 2.326 157.806 -4.513 1.359 129.199 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028942689 0.028319372 0.003216901 2 6 0.000687640 0.004076524 -0.016285554 3 6 0.000004386 -0.020041337 -0.018027943 4 6 -0.030626222 -0.026596149 0.001536444 5 1 -0.000598426 0.001584326 0.002097468 6 1 -0.001337007 -0.000365224 -0.001061245 7 1 0.001261615 0.000443121 0.000426358 8 1 -0.000521471 -0.002071532 0.002127138 9 6 -0.014014245 -0.003932148 -0.013065781 10 1 -0.004168163 -0.001000642 0.003091054 11 1 0.003285887 0.002092693 -0.001890570 12 6 -0.016001900 0.006633434 -0.014161819 13 1 -0.004573547 0.000585342 0.003399232 14 1 0.003583747 -0.001834040 -0.002622362 15 6 0.015741560 -0.016371628 0.016308050 16 6 0.019349828 0.030851174 0.019965661 17 6 -0.003040794 0.000288582 0.008923731 18 1 0.012486718 0.003769864 0.003805977 19 1 0.014027373 -0.005064172 0.005141776 20 1 -0.000324199 0.000100620 -0.002213953 21 1 0.002926605 -0.000028866 0.001906080 22 8 0.013629194 0.005908852 -0.001468084 23 8 0.017164111 -0.007348164 -0.001148563 ------------------------------------------------------------------- Cartesian Forces: Max 0.030851174 RMS 0.011378102 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051793755 RMS 0.008343145 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03676 -0.00983 -0.00158 0.00102 0.00174 Eigenvalues --- 0.01223 0.01377 0.01492 0.01530 0.01830 Eigenvalues --- 0.02116 0.02748 0.03127 0.03154 0.03419 Eigenvalues --- 0.03673 0.03973 0.04017 0.04156 0.04206 Eigenvalues --- 0.04372 0.05135 0.05376 0.05795 0.06386 Eigenvalues --- 0.06778 0.07136 0.07784 0.08225 0.08753 Eigenvalues --- 0.09636 0.09768 0.10820 0.10952 0.11174 Eigenvalues --- 0.11921 0.12069 0.14760 0.15352 0.17733 Eigenvalues --- 0.21986 0.22859 0.23825 0.23961 0.25991 Eigenvalues --- 0.27034 0.27783 0.30319 0.31882 0.32741 Eigenvalues --- 0.33556 0.33898 0.33934 0.34367 0.34494 Eigenvalues --- 0.34752 0.34846 0.34947 0.35125 0.35461 Eigenvalues --- 0.35680 0.39555 0.54755 Eigenvectors required to have negative eigenvalues: R6 R10 R17 R7 R1 1 -0.66575 -0.65949 0.10818 0.08613 0.08471 D5 D32 D2 D13 D34 1 0.08433 -0.08328 0.06008 -0.05871 -0.05631 RFO step: Lambda0=3.653883098D-02 Lambda=-5.52906296D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.314 Iteration 1 RMS(Cart)= 0.04272344 RMS(Int)= 0.00289858 Iteration 2 RMS(Cart)= 0.00439127 RMS(Int)= 0.00052934 Iteration 3 RMS(Cart)= 0.00000493 RMS(Int)= 0.00052933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82549 -0.02451 0.00000 -0.06251 -0.06207 2.76342 R2 2.52779 0.03006 0.00000 0.02874 0.02929 2.55708 R3 2.05844 -0.00067 0.00000 -0.00002 -0.00002 2.05843 R4 2.06133 -0.00023 0.00000 -0.00190 -0.00190 2.05943 R5 2.90910 -0.00761 0.00000 -0.01556 -0.01498 2.89411 R6 4.29339 -0.05020 0.00000 0.23475 0.23456 4.52795 R7 2.82848 -0.02556 0.00000 -0.04879 -0.04876 2.77973 R8 2.06390 -0.00051 0.00000 -0.00045 -0.00045 2.06345 R9 2.90901 -0.00869 0.00000 -0.00907 -0.00947 2.89954 R10 4.15740 -0.05179 0.00000 -0.02938 -0.02958 4.12782 R11 2.05670 -0.00052 0.00000 -0.00048 -0.00048 2.05623 R12 2.06024 0.00442 0.00000 0.00308 0.00308 2.06332 R13 2.06608 0.00224 0.00000 0.00311 0.00311 2.06918 R14 2.94285 0.00514 0.00000 0.00309 0.00333 2.94618 R15 2.05926 0.00494 0.00000 0.00397 0.00397 2.06323 R16 2.06490 0.00208 0.00000 0.00149 0.00149 2.06639 R17 2.87601 -0.01310 0.00000 -0.06233 -0.06313 2.81288 R18 2.06261 -0.00139 0.00000 -0.00462 -0.00462 2.05799 R19 2.65994 -0.00982 0.00000 -0.01888 -0.01879 2.64115 R20 2.06575 -0.00238 0.00000 -0.00368 -0.00368 2.06206 R21 2.66878 -0.01110 0.00000 -0.00689 -0.00698 2.66181 R22 2.07604 0.00111 0.00000 -0.00100 -0.00100 2.07504 R23 2.07641 0.00174 0.00000 0.00130 0.00130 2.07771 R24 2.65673 0.00283 0.00000 0.00923 0.00926 2.66600 R25 2.65547 0.00373 0.00000 0.00545 0.00543 2.66090 A1 2.00129 0.00079 0.00000 0.01577 0.01591 2.01720 A2 2.12909 -0.00273 0.00000 -0.00605 -0.00617 2.12292 A3 2.13825 0.00228 0.00000 -0.01073 -0.01073 2.12752 A4 2.00804 0.00025 0.00000 0.02197 0.02107 2.02912 A5 1.94863 0.00749 0.00000 0.03584 0.03313 1.98176 A6 1.86201 -0.00592 0.00000 -0.04533 -0.04490 1.81711 A7 1.96991 0.00238 0.00000 0.01914 0.01798 1.98788 A8 1.77340 0.00502 0.00000 0.01070 0.01108 1.78448 A9 1.88592 -0.01144 0.00000 -0.05776 -0.05709 1.82883 A10 1.99531 0.00011 0.00000 0.00928 0.00938 2.00469 A11 1.94936 0.00862 0.00000 0.02335 0.02182 1.97117 A12 1.91569 -0.00749 0.00000 -0.01094 -0.01018 1.90551 A13 1.95471 0.00213 0.00000 0.00557 0.00554 1.96026 A14 1.70427 0.00782 0.00000 -0.00620 -0.00662 1.69764 A15 1.92994 -0.01292 0.00000 -0.02807 -0.02751 1.90243 A16 1.99134 0.00091 0.00000 0.01447 0.01425 2.00558 A17 2.14048 0.00242 0.00000 -0.00882 -0.00870 2.13178 A18 2.13446 -0.00290 0.00000 -0.00724 -0.00710 2.12736 A19 1.89301 0.00147 0.00000 0.00776 0.00750 1.90051 A20 1.92286 -0.00354 0.00000 -0.00900 -0.00895 1.91392 A21 1.90795 0.00256 0.00000 0.00983 0.01014 1.91809 A22 1.85140 0.00122 0.00000 0.00054 0.00060 1.85200 A23 1.95777 -0.00120 0.00000 -0.00226 -0.00223 1.95554 A24 1.92998 -0.00064 0.00000 -0.00720 -0.00750 1.92248 A25 1.90584 0.00253 0.00000 0.01412 0.01340 1.91924 A26 1.89246 0.00221 0.00000 0.00485 0.00513 1.89759 A27 1.92286 -0.00449 0.00000 -0.01284 -0.01270 1.91016 A28 1.95652 -0.00138 0.00000 0.00002 0.00028 1.95681 A29 1.93481 -0.00035 0.00000 -0.00890 -0.00883 1.92598 A30 1.85043 0.00135 0.00000 0.00218 0.00208 1.85251 A31 1.84238 0.00360 0.00000 -0.02807 -0.02866 1.81372 A32 1.85259 -0.00461 0.00000 -0.03601 -0.03524 1.81735 A33 2.02269 -0.01058 0.00000 -0.00392 -0.00324 2.01946 A34 2.02927 0.00081 0.00000 0.02880 0.02773 2.05700 A35 1.84792 0.00471 0.00000 0.01762 0.01727 1.86519 A36 1.87595 0.00541 0.00000 0.02232 0.02123 1.89719 A37 1.77267 0.00878 0.00000 0.04367 0.04373 1.81639 A38 1.91737 -0.00738 0.00000 -0.04601 -0.04665 1.87072 A39 2.06017 -0.01179 0.00000 -0.03899 -0.03940 2.02077 A40 2.00506 0.00071 0.00000 0.01438 0.01490 2.01995 A41 1.83853 0.00298 0.00000 0.00884 0.00940 1.84793 A42 1.87322 0.00681 0.00000 0.02126 0.01975 1.89297 A43 1.88518 0.00241 0.00000 0.00753 0.00751 1.89269 A44 1.91268 -0.00037 0.00000 -0.00201 -0.00172 1.91096 A45 1.91044 -0.00016 0.00000 0.00300 0.00334 1.91377 A46 1.93046 0.00055 0.00000 -0.00116 -0.00126 1.92920 A47 1.93231 0.00039 0.00000 0.00135 0.00119 1.93350 A48 1.89276 -0.00280 0.00000 -0.00861 -0.00904 1.88372 A49 1.91763 -0.00327 0.00000 -0.01337 -0.01387 1.90376 A50 1.92005 -0.00183 0.00000 -0.01180 -0.01279 1.90727 D1 -3.04929 0.00032 0.00000 0.02192 0.02210 -3.02719 D2 0.95942 -0.01043 0.00000 -0.05974 -0.06053 0.89890 D3 -1.09735 0.00286 0.00000 0.01788 0.01766 -1.07969 D4 -0.08596 0.00263 0.00000 0.01485 0.01512 -0.07084 D5 -2.36043 -0.00812 0.00000 -0.06681 -0.06750 -2.42793 D6 1.86598 0.00518 0.00000 0.01081 0.01069 1.87667 D7 0.00516 -0.00060 0.00000 0.01178 0.01142 0.01658 D8 2.95414 0.00148 0.00000 0.00219 0.00220 2.95634 D9 -2.95712 -0.00236 0.00000 0.01834 0.01788 -2.93924 D10 -0.00815 -0.00028 0.00000 0.00875 0.00866 0.00052 D11 -3.05181 0.00758 0.00000 0.04627 0.04688 -3.00494 D12 1.21200 0.00722 0.00000 0.04615 0.04684 1.25884 D13 -0.91221 0.00862 0.00000 0.05448 0.05535 -0.85686 D14 0.93732 -0.00175 0.00000 -0.03472 -0.03507 0.90225 D15 -1.08205 -0.00211 0.00000 -0.03484 -0.03510 -1.11715 D16 3.07692 -0.00070 0.00000 -0.02651 -0.02659 3.05033 D17 -1.00945 -0.00236 0.00000 -0.02385 -0.02396 -1.03341 D18 -3.02881 -0.00272 0.00000 -0.02398 -0.02400 -3.05282 D19 1.13016 -0.00132 0.00000 -0.01565 -0.01549 1.11467 D20 1.00088 -0.00063 0.00000 -0.01442 -0.01346 0.98742 D21 -1.16297 -0.00106 0.00000 -0.01390 -0.01334 -1.17630 D22 3.03940 0.00179 0.00000 -0.01390 -0.01322 3.02618 D23 3.11019 -0.00046 0.00000 -0.00362 -0.00350 3.10668 D24 0.94634 -0.00089 0.00000 -0.00310 -0.00338 0.94296 D25 -1.13448 0.00196 0.00000 -0.00310 -0.00326 -1.13774 D26 -1.09673 -0.00008 0.00000 -0.00076 -0.00148 -1.09821 D27 3.02261 -0.00051 0.00000 -0.00024 -0.00136 3.02126 D28 0.94179 0.00234 0.00000 -0.00024 -0.00124 0.94055 D29 3.07108 0.00038 0.00000 0.00925 0.00954 3.08062 D30 0.12136 -0.00235 0.00000 0.01902 0.01894 0.14030 D31 -0.96984 0.01115 0.00000 0.04596 0.04633 -0.92351 D32 2.36363 0.00842 0.00000 0.05572 0.05573 2.41936 D33 1.17713 -0.00473 0.00000 0.01842 0.01879 1.19593 D34 -1.77259 -0.00746 0.00000 0.02818 0.02819 -1.74440 D35 0.91896 -0.00953 0.00000 -0.04780 -0.04818 0.87078 D36 3.05539 -0.00828 0.00000 -0.03606 -0.03614 3.01925 D37 -1.20989 -0.00787 0.00000 -0.03770 -0.03770 -1.24760 D38 -3.10057 -0.00020 0.00000 -0.01032 -0.01063 -3.11120 D39 -0.96414 0.00105 0.00000 0.00142 0.00142 -0.96273 D40 1.05376 0.00146 0.00000 -0.00022 -0.00015 1.05361 D41 -1.21988 0.00325 0.00000 -0.03011 -0.03052 -1.25040 D42 0.91655 0.00450 0.00000 -0.01837 -0.01847 0.89808 D43 2.93445 0.00492 0.00000 -0.02002 -0.02004 2.91441 D44 -1.03286 0.00152 0.00000 0.00016 0.00049 -1.03237 D45 1.09715 0.00377 0.00000 0.01956 0.01894 1.11609 D46 -3.03153 -0.00257 0.00000 -0.02207 -0.02092 -3.05245 D47 -3.11554 0.00025 0.00000 -0.00333 -0.00325 -3.11879 D48 -0.98552 0.00250 0.00000 0.01607 0.01520 -0.97032 D49 1.16898 -0.00384 0.00000 -0.02556 -0.02466 1.14432 D50 1.12552 -0.00154 0.00000 0.00306 0.00273 1.12825 D51 -3.02766 0.00070 0.00000 0.02246 0.02118 -3.00647 D52 -0.87315 -0.00563 0.00000 -0.01917 -0.01867 -0.89183 D53 -0.00082 0.00081 0.00000 -0.00571 -0.00541 -0.00623 D54 -2.09832 -0.00278 0.00000 -0.02129 -0.02121 -2.11954 D55 2.12082 -0.00335 0.00000 -0.01812 -0.01816 2.10265 D56 2.09960 0.00362 0.00000 0.00925 0.00954 2.10914 D57 0.00209 0.00003 0.00000 -0.00634 -0.00626 -0.00417 D58 -2.06195 -0.00053 0.00000 -0.00317 -0.00321 -2.06516 D59 -2.12073 0.00395 0.00000 0.00369 0.00394 -2.11679 D60 2.06495 0.00036 0.00000 -0.01189 -0.01186 2.05309 D61 0.00090 -0.00020 0.00000 -0.00872 -0.00881 -0.00791 D62 0.00121 0.00007 0.00000 0.00328 0.00314 0.00435 D63 -2.06696 0.00300 0.00000 0.02381 0.02370 -2.04325 D64 2.15879 -0.00780 0.00000 -0.01635 -0.01619 2.14259 D65 2.04924 -0.00272 0.00000 -0.04505 -0.04574 2.00350 D66 -0.01892 0.00021 0.00000 -0.02452 -0.02518 -0.04410 D67 -2.07636 -0.01059 0.00000 -0.06468 -0.06508 -2.14144 D68 -2.15252 0.00804 0.00000 0.01337 0.01313 -2.13939 D69 2.06250 0.01097 0.00000 0.03390 0.03369 2.09619 D70 0.00506 0.00017 0.00000 -0.00626 -0.00620 -0.00114 D71 -1.96843 -0.00084 0.00000 0.06353 0.06406 -1.90437 D72 0.06699 0.00093 0.00000 0.03846 0.03832 0.10531 D73 2.24675 0.00770 0.00000 0.09569 0.09571 2.34246 D74 1.88696 0.00571 0.00000 0.01209 0.01145 1.89841 D75 -0.07543 -0.00119 0.00000 -0.02824 -0.02834 -0.10376 D76 -2.21976 -0.00726 0.00000 -0.06119 -0.06236 -2.28212 D77 -2.20025 0.00079 0.00000 -0.05346 -0.05324 -2.25348 D78 2.00639 -0.00229 0.00000 -0.06076 -0.06065 1.94574 D79 -0.11568 -0.00129 0.00000 -0.05614 -0.05555 -0.17123 D80 2.20529 -0.00070 0.00000 0.04612 0.04596 2.25126 D81 -2.00161 0.00240 0.00000 0.05810 0.05810 -1.94351 D82 0.11932 0.00151 0.00000 0.05193 0.05147 0.17078 Item Value Threshold Converged? Maximum Force 0.051794 0.000450 NO RMS Force 0.008343 0.000300 NO Maximum Displacement 0.207492 0.001800 NO RMS Displacement 0.043056 0.001200 NO Predicted change in Energy=-6.212906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452316 1.543260 0.014098 2 6 0 -2.530002 2.162347 0.784661 3 6 0 -2.586789 -0.439432 0.687502 4 6 0 -1.468929 0.190978 -0.031332 5 1 0 -0.794368 2.132537 -0.623375 6 1 0 -2.593019 3.249337 0.738263 7 1 0 -2.633474 -1.526899 0.600589 8 1 0 -0.827244 -0.373544 -0.704782 9 6 0 -2.676871 1.592163 2.198453 10 1 0 -3.580838 2.002532 2.652990 11 1 0 -1.842625 1.931708 2.821101 12 6 0 -2.705633 0.034399 2.142030 13 1 0 -3.622399 -0.375594 2.570404 14 1 0 -1.882762 -0.382652 2.729115 15 6 0 -4.526046 1.488475 -0.356806 16 6 0 -4.452726 0.001774 -0.358919 17 6 0 -6.336162 0.667164 0.775249 18 1 0 -4.470261 2.002090 -1.315504 19 1 0 -4.390054 -0.468119 -1.341764 20 1 0 -7.380646 0.622801 0.439348 21 1 0 -6.324291 0.672950 1.874648 22 8 0 -5.727644 1.834356 0.267625 23 8 0 -5.629938 -0.443033 0.273835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462341 0.000000 3 C 2.381506 2.604212 0.000000 4 C 1.353147 2.382858 1.470969 0.000000 5 H 1.089273 2.235146 3.397969 2.138972 0.000000 6 H 2.176308 1.089803 3.689124 3.348046 2.517230 7 H 3.341404 3.695284 1.091932 2.169467 4.274560 8 H 2.140477 3.398318 2.244725 1.088109 2.507619 9 C 2.504662 1.531499 2.533470 2.897306 3.434899 10 H 3.421299 2.149524 3.288536 3.866195 4.303008 11 H 2.860507 2.161659 3.275414 3.362464 3.606049 12 C 2.894056 2.530111 1.534371 2.505485 3.962649 13 H 3.863413 3.289887 2.149857 3.424538 4.948606 14 H 3.356447 3.267543 2.160339 2.849627 4.330123 15 C 3.096512 2.396089 2.927136 3.336974 3.796221 16 C 3.393786 3.110100 2.184349 3.007682 4.241895 17 C 5.019845 4.089318 3.910250 4.956539 5.900419 18 H 3.329618 2.863736 3.677027 3.733258 3.742759 19 H 3.809766 3.860159 2.714868 3.268733 4.495382 20 H 6.014414 5.100803 4.916400 5.946125 6.840156 21 H 5.287270 4.219361 4.076228 5.238281 6.241038 22 O 4.292720 3.255737 3.900177 4.574573 5.021952 23 O 4.633071 4.081489 3.071138 4.220082 5.551692 6 7 8 9 10 6 H 0.000000 7 H 4.778391 0.000000 8 H 4.280842 2.509320 0.000000 9 C 2.210297 3.504796 3.964076 0.000000 10 H 2.489275 4.191268 4.950015 1.091862 0.000000 11 H 2.576325 4.185460 4.333248 1.094965 1.747759 12 C 3.509854 2.195199 3.434982 1.559051 2.213733 13 H 4.190046 2.486694 4.305779 2.214597 2.379922 14 H 4.202296 2.530512 3.592471 2.193650 2.928883 15 C 2.834855 3.686586 4.155640 3.155875 3.196333 16 C 3.899870 2.562650 3.661230 3.496163 3.719519 17 C 4.547538 4.307473 5.798426 4.033801 3.591786 18 H 3.049200 4.415763 4.391832 3.966382 4.066943 19 H 4.623346 2.824770 3.620540 4.439921 4.766236 20 H 5.468950 5.213718 6.726724 5.114647 4.608949 21 H 4.674562 4.481595 6.161666 3.775377 3.146448 22 O 3.471245 4.580698 5.462080 3.618560 3.213569 23 O 4.803349 3.203176 4.901876 4.070231 3.979947 11 12 13 14 15 11 H 0.000000 12 C 2.192191 0.000000 13 H 2.924738 1.091814 0.000000 14 H 2.316535 1.093488 1.746876 0.000000 15 C 4.182858 3.416493 3.586069 4.473362 0.000000 16 C 4.544206 3.050926 3.068026 4.035895 1.488510 17 C 5.096711 3.930551 3.416787 4.975186 2.287493 18 H 4.901115 4.352042 4.633846 5.361071 1.089043 19 H 5.438568 3.902131 3.987845 4.781828 2.194743 20 H 6.168928 5.010099 4.434254 6.039925 3.087393 21 H 4.750324 3.684281 2.980560 4.644522 2.979623 22 O 4.650064 3.985699 3.823444 5.075153 1.397636 23 O 5.145066 3.502807 3.051063 4.480332 2.312360 16 17 18 19 20 16 C 0.000000 17 C 2.297045 0.000000 18 H 2.217347 3.104008 0.000000 19 H 1.091197 3.091593 2.471650 0.000000 20 H 3.097680 1.098064 3.667736 3.647753 0.000000 21 H 2.990327 1.099479 3.921876 3.922833 1.782832 22 O 2.318692 1.410785 2.028656 3.111378 2.056641 23 O 1.408567 1.408085 3.138387 2.036689 2.056301 21 22 23 21 H 0.000000 22 O 2.070598 0.000000 23 O 2.071267 2.279492 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 -2.196163 -0.514986 -0.953716 2 6 0 -1.266591 -1.299606 -0.142108 3 6 0 -1.041100 1.283897 0.095769 4 6 0 -2.092389 0.828179 -0.826652 5 1 0 -2.800313 -0.974240 -1.735127 6 1 0 -1.263681 -2.375340 -0.316632 7 1 0 -0.918141 2.367407 0.152383 8 1 0 -2.606291 1.514462 -1.496653 9 6 0 -1.269957 -0.911444 1.339381 10 1 0 -0.458830 -1.439288 1.844967 11 1 0 -2.196729 -1.257472 1.808749 12 6 0 -1.140359 0.635569 1.482893 13 1 0 -0.263766 0.922187 2.067266 14 1 0 -2.005698 1.042065 2.013614 15 6 0 0.897389 -0.649614 -0.939567 16 6 0 0.914638 0.828390 -0.763872 17 6 0 2.591829 -0.105498 0.497594 18 1 0 0.935382 -1.041871 -1.954804 19 1 0 1.008179 1.413402 -1.680236 20 1 0 3.671775 -0.101203 0.298989 21 1 0 2.437370 -0.238925 1.577961 22 8 0 1.984981 -1.155960 -0.222530 23 8 0 2.024639 1.105896 0.057680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9242453 0.8822516 0.8445481 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 632.4929282991 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.49D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.002431 -0.001854 0.004564 Ang= -0.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.456970499 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0102 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 -0.022367800 0.020213126 0.001956408 2 6 0.003198466 0.003823370 -0.011086881 3 6 -0.001254466 -0.018115538 -0.015331192 4 6 -0.024020164 -0.018175691 0.000891762 5 1 -0.000847733 0.001036418 0.000899036 6 1 -0.001723761 -0.000235028 -0.001030520 7 1 0.000865339 0.000278937 0.000524375 8 1 -0.000801853 -0.001322715 0.000944922 9 6 -0.012790161 -0.003557355 -0.010932086 10 1 -0.003176533 -0.000934963 0.002323500 11 1 0.002420143 0.001652595 -0.001329897 12 6 -0.013912432 0.006397095 -0.011449774 13 1 -0.003529514 0.000900585 0.002550227 14 1 0.002558284 -0.001695487 -0.001966133 15 6 0.011385282 -0.012858663 0.011272512 16 6 0.017388571 0.023652383 0.015938465 17 6 -0.002049143 0.000415245 0.007797832 18 1 0.011617001 0.004183390 0.004134733 19 1 0.012085022 -0.004589760 0.004985497 20 1 -0.000291794 0.000040677 -0.001574337 21 1 0.002772996 0.000124675 0.001205665 22 8 0.009462339 0.004509098 -0.000519163 23 8 0.013011911 -0.005742393 -0.000204950 ------------------------------------------------------------------- Cartesian Forces: Max 0.024020164 RMS 0.008972047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043972150 RMS 0.006778321 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03912 -0.00819 -0.00113 0.00102 0.00174 Eigenvalues --- 0.01224 0.01377 0.01489 0.01528 0.01832 Eigenvalues --- 0.02114 0.02745 0.03129 0.03154 0.03421 Eigenvalues --- 0.03666 0.03970 0.04017 0.04149 0.04196 Eigenvalues --- 0.04371 0.05135 0.05377 0.05759 0.06362 Eigenvalues --- 0.06777 0.07134 0.07782 0.08197 0.08752 Eigenvalues --- 0.09635 0.09765 0.10819 0.10951 0.11173 Eigenvalues --- 0.11915 0.12067 0.14757 0.15339 0.17728 Eigenvalues --- 0.21990 0.22856 0.23820 0.23956 0.25979 Eigenvalues --- 0.27037 0.27796 0.30314 0.31882 0.32727 Eigenvalues --- 0.33556 0.33897 0.33933 0.34366 0.34493 Eigenvalues --- 0.34751 0.34845 0.34946 0.35125 0.35461 Eigenvalues --- 0.35680 0.39549 0.54714 Eigenvectors required to have negative eigenvalues: R6 R10 R17 D5 D32 1 -0.66733 -0.64998 0.10854 0.08947 -0.08653 R7 R1 D2 D13 D73 1 0.08542 0.08320 0.06743 -0.06454 -0.06212 RFO step: Lambda0=2.642691065D-02 Lambda=-4.43541622D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.324 Iteration 1 RMS(Cart)= 0.04491824 RMS(Int)= 0.00291510 Iteration 2 RMS(Cart)= 0.00442663 RMS(Int)= 0.00053010 Iteration 3 RMS(Cart)= 0.00000512 RMS(Int)= 0.00053009 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76342 -0.01765 0.00000 -0.05271 -0.05233 2.71110 R2 2.55708 0.02270 0.00000 0.02650 0.02695 2.58403 R3 2.05843 -0.00048 0.00000 0.00011 0.00011 2.05854 R4 2.05943 -0.00009 0.00000 -0.00163 -0.00163 2.05780 R5 2.89411 -0.00541 0.00000 -0.01243 -0.01182 2.88229 R6 4.52795 -0.04041 0.00000 0.23488 0.23465 4.76261 R7 2.77973 -0.01872 0.00000 -0.03923 -0.03921 2.74052 R8 2.06345 -0.00036 0.00000 -0.00013 -0.00013 2.06333 R9 2.89954 -0.00626 0.00000 -0.00675 -0.00719 2.89235 R10 4.12782 -0.04397 0.00000 -0.06231 -0.06242 4.06540 R11 2.05623 -0.00037 0.00000 -0.00044 -0.00044 2.05579 R12 2.06332 0.00325 0.00000 0.00232 0.00232 2.06564 R13 2.06918 0.00160 0.00000 0.00269 0.00269 2.07188 R14 2.94618 0.00376 0.00000 0.00199 0.00223 2.94841 R15 2.06323 0.00363 0.00000 0.00323 0.00323 2.06646 R16 2.06639 0.00152 0.00000 0.00101 0.00101 2.06741 R17 2.81288 -0.01001 0.00000 -0.05487 -0.05555 2.75733 R18 2.05799 -0.00107 0.00000 -0.00463 -0.00463 2.05336 R19 2.64115 -0.00663 0.00000 -0.01576 -0.01566 2.62549 R20 2.06206 -0.00182 0.00000 -0.00341 -0.00341 2.05865 R21 2.66181 -0.00788 0.00000 -0.00313 -0.00322 2.65858 R22 2.07504 0.00076 0.00000 -0.00106 -0.00106 2.07398 R23 2.07771 0.00123 0.00000 0.00093 0.00093 2.07864 R24 2.66600 0.00234 0.00000 0.00867 0.00869 2.67469 R25 2.66090 0.00307 0.00000 0.00477 0.00474 2.66564 A1 2.01720 0.00089 0.00000 0.01576 0.01586 2.03307 A2 2.12292 -0.00209 0.00000 -0.00585 -0.00596 2.11696 A3 2.12752 0.00147 0.00000 -0.01069 -0.01068 2.11683 A4 2.02912 0.00044 0.00000 0.02067 0.01984 2.04895 A5 1.98176 0.00569 0.00000 0.03175 0.02896 2.01073 A6 1.81711 -0.00503 0.00000 -0.04639 -0.04597 1.77114 A7 1.98788 0.00181 0.00000 0.01671 0.01559 2.00348 A8 1.78448 0.00414 0.00000 0.01413 0.01446 1.79894 A9 1.82883 -0.00973 0.00000 -0.05942 -0.05877 1.77006 A10 2.00469 0.00037 0.00000 0.00814 0.00829 2.01298 A11 1.97117 0.00664 0.00000 0.01949 0.01813 1.98930 A12 1.90551 -0.00592 0.00000 -0.00520 -0.00448 1.90104 A13 1.96026 0.00173 0.00000 0.00347 0.00352 1.96378 A14 1.69764 0.00621 0.00000 -0.00770 -0.00815 1.68950 A15 1.90243 -0.01080 0.00000 -0.02572 -0.02525 1.87718 A16 2.00558 0.00083 0.00000 0.01296 0.01275 2.01834 A17 2.13178 0.00164 0.00000 -0.00868 -0.00858 2.12320 A18 2.12736 -0.00215 0.00000 -0.00621 -0.00609 2.12127 A19 1.90051 0.00119 0.00000 0.00665 0.00635 1.90686 A20 1.91392 -0.00280 0.00000 -0.00823 -0.00818 1.90573 A21 1.91809 0.00218 0.00000 0.01034 0.01073 1.92882 A22 1.85200 0.00092 0.00000 -0.00007 0.00000 1.85200 A23 1.95554 -0.00091 0.00000 -0.00222 -0.00223 1.95331 A24 1.92248 -0.00070 0.00000 -0.00700 -0.00729 1.91518 A25 1.91924 0.00212 0.00000 0.01319 0.01245 1.93169 A26 1.89759 0.00182 0.00000 0.00396 0.00426 1.90185 A27 1.91016 -0.00359 0.00000 -0.01176 -0.01164 1.89852 A28 1.95681 -0.00109 0.00000 0.00038 0.00063 1.95744 A29 1.92598 -0.00044 0.00000 -0.00810 -0.00800 1.91798 A30 1.85251 0.00105 0.00000 0.00159 0.00149 1.85399 A31 1.81372 0.00248 0.00000 -0.03313 -0.03369 1.78003 A32 1.81735 -0.00426 0.00000 -0.03571 -0.03478 1.78256 A33 2.01946 -0.00838 0.00000 -0.00240 -0.00183 2.01762 A34 2.05700 0.00111 0.00000 0.03018 0.02890 2.08590 A35 1.86519 0.00356 0.00000 0.01622 0.01583 1.88101 A36 1.89719 0.00446 0.00000 0.02222 0.02107 1.91825 A37 1.81639 0.00758 0.00000 0.04726 0.04731 1.86371 A38 1.87072 -0.00682 0.00000 -0.04654 -0.04729 1.82343 A39 2.02077 -0.01010 0.00000 -0.04203 -0.04238 1.97839 A40 2.01995 0.00116 0.00000 0.01591 0.01648 2.03644 A41 1.84793 0.00254 0.00000 0.00742 0.00800 1.85593 A42 1.89297 0.00530 0.00000 0.01821 0.01661 1.90958 A43 1.89269 0.00203 0.00000 0.00714 0.00713 1.89982 A44 1.91096 -0.00024 0.00000 -0.00114 -0.00091 1.91006 A45 1.91377 -0.00005 0.00000 0.00368 0.00395 1.91772 A46 1.92920 0.00011 0.00000 -0.00291 -0.00302 1.92618 A47 1.93350 0.00001 0.00000 0.00023 0.00007 1.93358 A48 1.88372 -0.00189 0.00000 -0.00703 -0.00732 1.87640 A49 1.90376 -0.00271 0.00000 -0.01346 -0.01372 1.89004 A50 1.90727 -0.00174 0.00000 -0.01214 -0.01296 1.89431 D1 -3.02719 0.00034 0.00000 0.02114 0.02134 -3.00585 D2 0.89890 -0.00946 0.00000 -0.06416 -0.06484 0.83406 D3 -1.07969 0.00237 0.00000 0.01862 0.01846 -1.06123 D4 -0.07084 0.00209 0.00000 0.01550 0.01575 -0.05508 D5 -2.42793 -0.00771 0.00000 -0.06980 -0.07043 -2.49836 D6 1.87667 0.00413 0.00000 0.01298 0.01287 1.88953 D7 0.01658 -0.00029 0.00000 0.01535 0.01497 0.03155 D8 2.95634 0.00119 0.00000 0.00434 0.00431 2.96065 D9 -2.93924 -0.00164 0.00000 0.02043 0.02001 -2.91923 D10 0.00052 -0.00016 0.00000 0.00943 0.00935 0.00986 D11 -3.00494 0.00697 0.00000 0.04834 0.04887 -2.95606 D12 1.25884 0.00674 0.00000 0.04924 0.04986 1.30870 D13 -0.85686 0.00802 0.00000 0.05659 0.05736 -0.79951 D14 0.90225 -0.00190 0.00000 -0.03649 -0.03676 0.86549 D15 -1.11715 -0.00213 0.00000 -0.03559 -0.03577 -1.15293 D16 3.05033 -0.00085 0.00000 -0.02824 -0.02827 3.02205 D17 -1.03341 -0.00202 0.00000 -0.02659 -0.02672 -1.06013 D18 -3.05282 -0.00225 0.00000 -0.02569 -0.02573 -3.07855 D19 1.11467 -0.00097 0.00000 -0.01834 -0.01823 1.09643 D20 0.98742 -0.00055 0.00000 -0.01379 -0.01272 0.97469 D21 -1.17630 -0.00097 0.00000 -0.01566 -0.01511 -1.19142 D22 3.02618 0.00110 0.00000 -0.01719 -0.01639 3.00978 D23 3.10668 -0.00034 0.00000 -0.00375 -0.00357 3.10311 D24 0.94296 -0.00077 0.00000 -0.00561 -0.00596 0.93700 D25 -1.13774 0.00131 0.00000 -0.00715 -0.00724 -1.14499 D26 -1.09821 -0.00044 0.00000 -0.00276 -0.00351 -1.10172 D27 3.02126 -0.00086 0.00000 -0.00462 -0.00590 3.01535 D28 0.94055 0.00121 0.00000 -0.00615 -0.00719 0.93336 D29 3.08062 0.00038 0.00000 0.01189 0.01216 3.09279 D30 0.14030 -0.00157 0.00000 0.02318 0.02313 0.16344 D31 -0.92351 0.00971 0.00000 0.04366 0.04391 -0.87959 D32 2.41936 0.00776 0.00000 0.05495 0.05489 2.47424 D33 1.19593 -0.00382 0.00000 0.02018 0.02053 1.21645 D34 -1.74440 -0.00578 0.00000 0.03148 0.03150 -1.71290 D35 0.87078 -0.00851 0.00000 -0.04710 -0.04736 0.82342 D36 3.01925 -0.00731 0.00000 -0.03558 -0.03558 2.98367 D37 -1.24760 -0.00701 0.00000 -0.03789 -0.03780 -1.28540 D38 -3.11120 -0.00018 0.00000 -0.01410 -0.01440 -3.12560 D39 -0.96273 0.00102 0.00000 -0.00258 -0.00262 -0.96535 D40 1.05361 0.00131 0.00000 -0.00489 -0.00485 1.04876 D41 -1.25040 0.00227 0.00000 -0.03520 -0.03558 -1.28598 D42 0.89808 0.00347 0.00000 -0.02368 -0.02381 0.87427 D43 2.91441 0.00377 0.00000 -0.02600 -0.02603 2.88838 D44 -1.03237 0.00135 0.00000 -0.00153 -0.00124 -1.03361 D45 1.11609 0.00331 0.00000 0.01880 0.01814 1.13423 D46 -3.05245 -0.00158 0.00000 -0.02017 -0.01899 -3.07143 D47 -3.11879 0.00003 0.00000 -0.00516 -0.00511 -3.12390 D48 -0.97032 0.00200 0.00000 0.01517 0.01426 -0.95607 D49 1.14432 -0.00290 0.00000 -0.02380 -0.02286 1.12146 D50 1.12825 -0.00126 0.00000 0.00260 0.00217 1.13041 D51 -3.00647 0.00071 0.00000 0.02292 0.02154 -2.98494 D52 -0.89183 -0.00418 0.00000 -0.01605 -0.01558 -0.90741 D53 -0.00623 0.00067 0.00000 -0.00551 -0.00519 -0.01142 D54 -2.11954 -0.00238 0.00000 -0.01994 -0.01983 -2.13937 D55 2.10265 -0.00271 0.00000 -0.01683 -0.01684 2.08581 D56 2.10914 0.00308 0.00000 0.00860 0.00890 2.11804 D57 -0.00417 0.00003 0.00000 -0.00583 -0.00574 -0.00990 D58 -2.06516 -0.00030 0.00000 -0.00272 -0.00275 -2.06791 D59 -2.11679 0.00320 0.00000 0.00256 0.00280 -2.11399 D60 2.05309 0.00015 0.00000 -0.01187 -0.01184 2.04125 D61 -0.00791 -0.00019 0.00000 -0.00877 -0.00885 -0.01676 D62 0.00435 0.00008 0.00000 0.00394 0.00379 0.00814 D63 -2.04325 0.00276 0.00000 0.02101 0.02084 -2.02241 D64 2.14259 -0.00649 0.00000 -0.01712 -0.01698 2.12562 D65 2.00350 -0.00292 0.00000 -0.04792 -0.04867 1.95484 D66 -0.04410 -0.00024 0.00000 -0.03085 -0.03161 -0.07571 D67 -2.14144 -0.00949 0.00000 -0.06897 -0.06943 -2.21086 D68 -2.13939 0.00671 0.00000 0.01602 0.01583 -2.12357 D69 2.09619 0.00939 0.00000 0.03308 0.03288 2.12907 D70 -0.00114 0.00014 0.00000 -0.00504 -0.00494 -0.00608 D71 -1.90437 -0.00010 0.00000 0.06345 0.06394 -1.84043 D72 0.10531 0.00069 0.00000 0.03183 0.03164 0.13694 D73 2.34246 0.00735 0.00000 0.09460 0.09450 2.43697 D74 1.89841 0.00469 0.00000 0.01679 0.01624 1.91465 D75 -0.10376 -0.00093 0.00000 -0.02389 -0.02397 -0.12773 D76 -2.28212 -0.00693 0.00000 -0.05805 -0.05912 -2.34124 D77 -2.25348 0.00046 0.00000 -0.04562 -0.04545 -2.29893 D78 1.94574 -0.00196 0.00000 -0.05191 -0.05180 1.89393 D79 -0.17123 -0.00085 0.00000 -0.04597 -0.04549 -0.21672 D80 2.25126 -0.00037 0.00000 0.03937 0.03925 2.29050 D81 -1.94351 0.00212 0.00000 0.05073 0.05070 -1.89280 D82 0.17078 0.00106 0.00000 0.04280 0.04241 0.21319 Item Value Threshold Converged? Maximum Force 0.043972 0.000450 NO RMS Force 0.006778 0.000300 NO Maximum Displacement 0.203001 0.001800 NO RMS Displacement 0.045309 0.001200 NO Predicted change in Energy=-6.580882D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446371 1.553715 0.027370 2 6 0 -2.461917 2.197966 0.809563 3 6 0 -2.603489 -0.429873 0.672134 4 6 0 -1.497779 0.188633 -0.033556 5 1 0 -0.788508 2.124789 -0.626645 6 1 0 -2.515135 3.284667 0.764437 7 1 0 -2.667036 -1.516049 0.580743 8 1 0 -0.879343 -0.375466 -0.728399 9 6 0 -2.688990 1.603545 2.195734 10 1 0 -3.595656 2.034232 2.628533 11 1 0 -1.865558 1.902094 2.855201 12 6 0 -2.763516 0.047051 2.117668 13 1 0 -3.704084 -0.341330 2.518026 14 1 0 -1.967467 -0.394631 2.724389 15 6 0 -4.555441 1.474349 -0.392626 16 6 0 -4.433062 0.020619 -0.366078 17 6 0 -6.297272 0.638962 0.805740 18 1 0 -4.469278 2.001589 -1.338818 19 1 0 -4.330164 -0.479238 -1.328539 20 1 0 -7.356474 0.555776 0.530628 21 1 0 -6.216867 0.678639 1.902049 22 8 0 -5.751485 1.810710 0.229172 23 8 0 -5.580142 -0.461148 0.290705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434650 0.000000 3 C 2.385218 2.635235 0.000000 4 C 1.367408 2.382820 1.450221 0.000000 5 H 1.089332 2.206433 3.392238 2.145582 0.000000 6 H 2.163728 1.088938 3.716736 3.355180 2.502332 7 H 3.349582 3.726706 1.091865 2.156494 4.271107 8 H 2.148126 3.390047 2.221965 1.087877 2.503973 9 C 2.499678 1.525244 2.542333 2.896670 3.442289 10 H 3.408280 2.149610 3.299046 3.859280 4.299356 11 H 2.879881 2.151237 3.278475 3.378777 3.651422 12 C 2.893830 2.535455 1.530567 2.499980 3.968489 13 H 3.858994 3.303006 2.150922 3.414559 4.946846 14 H 3.367716 3.260767 2.148841 2.857808 4.355095 15 C 3.138314 2.520262 2.927438 3.336359 3.829833 16 C 3.380164 3.163603 2.151316 2.958831 4.216420 17 C 4.997387 4.140103 3.847634 4.893092 5.882677 18 H 3.347391 2.946795 3.665665 3.717570 3.751058 19 H 3.779901 3.902467 2.643205 3.185190 4.451622 20 H 6.014854 5.170230 4.856171 5.897237 6.851223 21 H 5.199790 4.195418 3.974669 5.124106 6.160579 22 O 4.317496 3.362748 3.889255 4.560063 5.046009 23 O 4.606201 4.130791 3.001155 4.146450 5.521627 6 7 8 9 10 6 H 0.000000 7 H 4.806630 0.000000 8 H 4.277960 2.492113 0.000000 9 C 2.214725 3.512911 3.967601 0.000000 10 H 2.491178 4.202413 4.945097 1.093092 0.000000 11 H 2.589353 4.183208 4.359138 1.096389 1.749880 12 C 3.517823 2.194249 3.439291 1.560231 2.214120 13 H 4.199587 2.491685 4.303440 2.217392 2.380602 14 H 4.204591 2.518371 3.620238 2.189242 2.925674 15 C 2.962920 3.668243 4.128953 3.193734 3.219015 16 C 3.951015 2.525206 3.594034 3.479989 3.704535 17 C 4.615845 4.227684 5.721590 3.985248 3.545149 18 H 3.144622 4.393924 4.348636 3.977552 4.062530 19 H 4.673527 2.736116 3.504155 4.410435 4.745045 20 H 5.562380 5.126968 6.663752 5.065156 4.553108 21 H 4.667801 4.377649 6.043141 3.658910 3.039105 22 O 3.596251 4.550248 5.425317 3.645430 3.233341 23 O 4.863108 3.111772 4.810762 4.031235 3.953549 11 12 13 14 15 11 H 0.000000 12 C 2.188942 0.000000 13 H 2.920072 1.093525 0.000000 14 H 2.302704 1.094024 1.749647 0.000000 15 C 4.238728 3.398492 3.534600 4.461668 0.000000 16 C 4.528649 2.992837 2.996743 3.975245 1.459114 17 C 5.043400 3.815619 3.258453 4.847344 2.273308 18 H 4.937515 4.321705 4.577120 5.339530 1.086593 19 H 5.408207 3.822003 3.899622 4.692091 2.177885 20 H 6.112804 4.885976 4.253763 5.895529 3.089006 21 H 4.619441 3.517247 2.780979 4.459322 2.942623 22 O 4.690928 3.950300 3.749930 5.040677 1.389349 23 O 5.095066 3.395504 2.914603 4.356451 2.294146 16 17 18 19 20 16 C 0.000000 17 C 2.287090 0.000000 18 H 2.207210 3.130086 0.000000 19 H 1.089393 3.110471 2.484745 0.000000 20 H 3.104322 1.097504 3.731099 3.699501 0.000000 21 H 2.959620 1.099970 3.912478 3.916252 1.787344 22 O 2.301518 1.415383 2.034473 3.112953 2.059545 23 O 1.406860 1.410595 3.155065 2.045659 2.060838 21 22 23 21 H 0.000000 22 O 2.072845 0.000000 23 O 2.073877 2.279141 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 -2.215504 -0.477430 -0.937611 2 6 0 -1.359462 -1.310216 -0.142702 3 6 0 -1.001763 1.288341 0.110315 4 6 0 -2.052908 0.873124 -0.798437 5 1 0 -2.826674 -0.894203 -1.737246 6 1 0 -1.383917 -2.381815 -0.334703 7 1 0 -0.844551 2.366483 0.181470 8 1 0 -2.533401 1.578462 -1.473049 9 6 0 -1.265440 -0.926419 1.330467 10 1 0 -0.456481 -1.492479 1.799520 11 1 0 -2.186215 -1.231106 1.841747 12 6 0 -1.063220 0.613160 1.482535 13 1 0 -0.154200 0.856628 2.039493 14 1 0 -1.893813 1.043458 2.049850 15 6 0 0.918661 -0.632764 -0.981115 16 6 0 0.905042 0.809954 -0.763415 17 6 0 2.552950 -0.127183 0.516021 18 1 0 0.913302 -1.021047 -1.995950 19 1 0 0.963465 1.439104 -1.650845 20 1 0 3.641729 -0.107368 0.379334 21 1 0 2.331331 -0.302666 1.579047 22 8 0 1.997023 -1.157388 -0.279548 23 8 0 1.992886 1.092782 0.082670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9194458 0.8907463 0.8529354 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 634.1880957738 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.45D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.009015 -0.002816 0.005556 Ang= -1.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.463451968 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0100 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 -0.016853160 0.014449645 0.000055082 2 6 0.005130487 0.003551620 -0.005897156 3 6 -0.000966788 -0.016097405 -0.012092348 4 6 -0.017952753 -0.012605654 0.000514153 5 1 -0.001108568 0.000644312 -0.000015736 6 1 -0.001695649 -0.000039324 -0.000924917 7 1 0.000517242 0.000206160 0.000481915 8 1 -0.000994391 -0.000710696 0.000069802 9 6 -0.011808405 -0.003066955 -0.009086443 10 1 -0.002400596 -0.000861419 0.001775649 11 1 0.001652913 0.001416363 -0.000930056 12 6 -0.011778885 0.006053013 -0.009021420 13 1 -0.002663568 0.001120114 0.001851018 14 1 0.001689648 -0.001610920 -0.001394518 15 6 0.007241456 -0.009544610 0.006328846 16 6 0.014580722 0.016242354 0.011726123 17 6 -0.001292295 0.000703451 0.006487825 18 1 0.010785669 0.004602206 0.004370295 19 1 0.010185742 -0.003944996 0.004680676 20 1 -0.000192797 -0.000038703 -0.001129895 21 1 0.002442906 0.000249965 0.000682979 22 8 0.005934338 0.003541576 0.000948240 23 8 0.009546732 -0.004260098 0.000519886 ------------------------------------------------------------------- Cartesian Forces: Max 0.017952753 RMS 0.006905090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035475950 RMS 0.005360131 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04181 -0.00506 -0.00010 0.00102 0.00175 Eigenvalues --- 0.01230 0.01377 0.01486 0.01525 0.01839 Eigenvalues --- 0.02111 0.02737 0.03125 0.03158 0.03427 Eigenvalues --- 0.03653 0.03964 0.04017 0.04125 0.04189 Eigenvalues --- 0.04368 0.05134 0.05376 0.05702 0.06328 Eigenvalues --- 0.06776 0.07125 0.07778 0.08148 0.08751 Eigenvalues --- 0.09630 0.09758 0.10814 0.10948 0.11171 Eigenvalues --- 0.11898 0.12059 0.14767 0.15305 0.17712 Eigenvalues --- 0.22005 0.22847 0.23810 0.23941 0.25953 Eigenvalues --- 0.27060 0.27830 0.30301 0.31882 0.32698 Eigenvalues --- 0.33556 0.33895 0.33931 0.34365 0.34491 Eigenvalues --- 0.34751 0.34845 0.34944 0.35124 0.35461 Eigenvalues --- 0.35680 0.39539 0.54699 Eigenvectors required to have negative eigenvalues: R6 R10 R17 D5 D32 1 -0.66614 -0.64099 0.10478 0.09509 -0.09010 R7 R1 D2 D73 D13 1 0.08398 0.07938 0.07666 -0.07237 -0.07174 RFO step: Lambda0=1.694171016D-02 Lambda=-3.44808940D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.364 Iteration 1 RMS(Cart)= 0.03999658 RMS(Int)= 0.00258218 Iteration 2 RMS(Cart)= 0.00410195 RMS(Int)= 0.00057477 Iteration 3 RMS(Cart)= 0.00000411 RMS(Int)= 0.00057476 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71110 -0.01152 0.00000 -0.04412 -0.04381 2.66729 R2 2.58403 0.01744 0.00000 0.02595 0.02632 2.61034 R3 2.05854 -0.00032 0.00000 0.00013 0.00013 2.05867 R4 2.05780 0.00008 0.00000 -0.00128 -0.00128 2.05651 R5 2.88229 -0.00360 0.00000 -0.01048 -0.00980 2.87249 R6 4.76261 -0.03141 0.00000 0.23040 0.23011 4.99272 R7 2.74052 -0.01309 0.00000 -0.03382 -0.03380 2.70672 R8 2.06333 -0.00028 0.00000 -0.00015 -0.00015 2.06318 R9 2.89235 -0.00415 0.00000 -0.00575 -0.00621 2.88614 R10 4.06540 -0.03548 0.00000 -0.07660 -0.07664 3.98876 R11 2.05579 -0.00024 0.00000 -0.00040 -0.00040 2.05539 R12 2.06564 0.00236 0.00000 0.00185 0.00185 2.06749 R13 2.07188 0.00107 0.00000 0.00238 0.00238 2.07426 R14 2.94841 0.00272 0.00000 0.00077 0.00106 2.94947 R15 2.06646 0.00257 0.00000 0.00256 0.00256 2.06902 R16 2.06741 0.00111 0.00000 0.00087 0.00087 2.06827 R17 2.75733 -0.00634 0.00000 -0.04776 -0.04830 2.70903 R18 2.05336 -0.00072 0.00000 -0.00412 -0.00412 2.04924 R19 2.62549 -0.00367 0.00000 -0.01164 -0.01147 2.61402 R20 2.05865 -0.00136 0.00000 -0.00287 -0.00287 2.05578 R21 2.65858 -0.00529 0.00000 -0.00082 -0.00094 2.65764 R22 2.07398 0.00047 0.00000 0.00085 0.00085 2.07483 R23 2.07864 0.00087 0.00000 -0.00069 -0.00069 2.07795 R24 2.67469 0.00182 0.00000 0.00787 0.00787 2.68255 R25 2.66564 0.00268 0.00000 0.00538 0.00524 2.67088 A1 2.03307 0.00080 0.00000 0.01641 0.01642 2.04948 A2 2.11696 -0.00152 0.00000 -0.00628 -0.00634 2.11062 A3 2.11683 0.00094 0.00000 -0.01056 -0.01051 2.10633 A4 2.04895 0.00049 0.00000 0.01951 0.01863 2.06759 A5 2.01073 0.00427 0.00000 0.03014 0.02700 2.03773 A6 1.77114 -0.00419 0.00000 -0.04658 -0.04601 1.72512 A7 2.00348 0.00128 0.00000 0.01457 0.01339 2.01687 A8 1.79894 0.00331 0.00000 0.01630 0.01649 1.81543 A9 1.77006 -0.00813 0.00000 -0.06536 -0.06461 1.70546 A10 2.01298 0.00046 0.00000 0.00835 0.00849 2.02147 A11 1.98930 0.00515 0.00000 0.01948 0.01810 2.00740 A12 1.90104 -0.00451 0.00000 -0.00042 0.00041 1.90145 A13 1.96378 0.00140 0.00000 0.00272 0.00276 1.96654 A14 1.68950 0.00477 0.00000 -0.00878 -0.00929 1.68021 A15 1.87718 -0.00898 0.00000 -0.03053 -0.03010 1.84709 A16 2.01834 0.00059 0.00000 0.01194 0.01169 2.03003 A17 2.12320 0.00111 0.00000 -0.00893 -0.00882 2.11438 A18 2.12127 -0.00149 0.00000 -0.00553 -0.00539 2.11588 A19 1.90686 0.00092 0.00000 0.00510 0.00480 1.91166 A20 1.90573 -0.00220 0.00000 -0.00802 -0.00796 1.89777 A21 1.92882 0.00186 0.00000 0.01174 0.01213 1.94095 A22 1.85200 0.00065 0.00000 -0.00067 -0.00061 1.85139 A23 1.95331 -0.00064 0.00000 -0.00217 -0.00217 1.95114 A24 1.91518 -0.00072 0.00000 -0.00676 -0.00706 1.90812 A25 1.93169 0.00185 0.00000 0.01291 0.01208 1.94377 A26 1.90185 0.00148 0.00000 0.00325 0.00359 1.90544 A27 1.89852 -0.00289 0.00000 -0.01141 -0.01127 1.88726 A28 1.95744 -0.00093 0.00000 -0.00002 0.00028 1.95772 A29 1.91798 -0.00043 0.00000 -0.00676 -0.00665 1.91134 A30 1.85399 0.00080 0.00000 0.00111 0.00099 1.85498 A31 1.78003 0.00172 0.00000 -0.03428 -0.03485 1.74518 A32 1.78256 -0.00400 0.00000 -0.03912 -0.03792 1.74464 A33 2.01762 -0.00658 0.00000 -0.01040 -0.01000 2.00762 A34 2.08590 0.00134 0.00000 0.03205 0.03041 2.11631 A35 1.88101 0.00251 0.00000 0.01613 0.01557 1.89658 A36 1.91825 0.00369 0.00000 0.02732 0.02575 1.94401 A37 1.86371 0.00614 0.00000 0.04719 0.04716 1.91086 A38 1.82343 -0.00607 0.00000 -0.04714 -0.04790 1.77553 A39 1.97839 -0.00821 0.00000 -0.04987 -0.05008 1.92831 A40 2.03644 0.00158 0.00000 0.01895 0.01950 2.05594 A41 1.85593 0.00191 0.00000 0.00793 0.00861 1.86454 A42 1.90958 0.00398 0.00000 0.01951 0.01758 1.92715 A43 1.89982 0.00168 0.00000 0.00633 0.00633 1.90614 A44 1.91006 -0.00019 0.00000 0.00080 0.00095 1.91100 A45 1.91772 -0.00006 0.00000 0.00441 0.00459 1.92232 A46 1.92618 -0.00025 0.00000 -0.00691 -0.00697 1.91922 A47 1.93358 -0.00031 0.00000 -0.00377 -0.00386 1.92971 A48 1.87640 -0.00091 0.00000 -0.00091 -0.00114 1.87527 A49 1.89004 -0.00226 0.00000 -0.00787 -0.00774 1.88229 A50 1.89431 -0.00144 0.00000 -0.00682 -0.00742 1.88688 D1 -3.00585 0.00017 0.00000 0.01939 0.01961 -2.98624 D2 0.83406 -0.00858 0.00000 -0.07374 -0.07438 0.75968 D3 -1.06123 0.00168 0.00000 0.01757 0.01744 -1.04379 D4 -0.05508 0.00158 0.00000 0.01581 0.01606 -0.03903 D5 -2.49836 -0.00716 0.00000 -0.07732 -0.07793 -2.57629 D6 1.88953 0.00310 0.00000 0.01399 0.01389 1.90342 D7 0.03155 0.00005 0.00000 0.01919 0.01880 0.05036 D8 2.96065 0.00101 0.00000 0.00573 0.00568 2.96633 D9 -2.91923 -0.00107 0.00000 0.02227 0.02187 -2.89736 D10 0.00986 -0.00011 0.00000 0.00881 0.00874 0.01861 D11 -2.95606 0.00627 0.00000 0.05507 0.05558 -2.90048 D12 1.30870 0.00620 0.00000 0.05749 0.05808 1.36678 D13 -0.79951 0.00733 0.00000 0.06365 0.06440 -0.73511 D14 0.86549 -0.00188 0.00000 -0.03738 -0.03758 0.82791 D15 -1.15293 -0.00195 0.00000 -0.03496 -0.03508 -1.18801 D16 3.02205 -0.00082 0.00000 -0.02880 -0.02876 2.99329 D17 -1.06013 -0.00162 0.00000 -0.02496 -0.02512 -1.08525 D18 -3.07855 -0.00169 0.00000 -0.02254 -0.02262 -3.10117 D19 1.09643 -0.00056 0.00000 -0.01638 -0.01630 1.08013 D20 0.97469 -0.00032 0.00000 -0.01322 -0.01210 0.96259 D21 -1.19142 -0.00088 0.00000 -0.01888 -0.01825 -1.20967 D22 3.00978 0.00067 0.00000 -0.02073 -0.01977 2.99001 D23 3.10311 -0.00020 0.00000 -0.00421 -0.00406 3.09905 D24 0.93700 -0.00076 0.00000 -0.00988 -0.01022 0.92679 D25 -1.14499 0.00080 0.00000 -0.01172 -0.01174 -1.15672 D26 -1.10172 -0.00069 0.00000 -0.00720 -0.00805 -1.10978 D27 3.01535 -0.00125 0.00000 -0.01286 -0.01420 3.00115 D28 0.93336 0.00031 0.00000 -0.01471 -0.01572 0.91764 D29 3.09279 0.00033 0.00000 0.01236 0.01263 3.10542 D30 0.16344 -0.00097 0.00000 0.02626 0.02622 0.18966 D31 -0.87959 0.00832 0.00000 0.04553 0.04576 -0.83383 D32 2.47424 0.00702 0.00000 0.05943 0.05935 2.53359 D33 1.21645 -0.00298 0.00000 0.01906 0.01939 1.23585 D34 -1.71290 -0.00429 0.00000 0.03296 0.03298 -1.67991 D35 0.82342 -0.00734 0.00000 -0.05002 -0.05024 0.77318 D36 2.98367 -0.00626 0.00000 -0.03923 -0.03920 2.94447 D37 -1.28540 -0.00609 0.00000 -0.04234 -0.04221 -1.32761 D38 -3.12560 -0.00010 0.00000 -0.01542 -0.01573 -3.14133 D39 -0.96535 0.00098 0.00000 -0.00463 -0.00469 -0.97004 D40 1.04876 0.00115 0.00000 -0.00774 -0.00770 1.04106 D41 -1.28598 0.00145 0.00000 -0.04026 -0.04068 -1.32666 D42 0.87427 0.00253 0.00000 -0.02947 -0.02963 0.84464 D43 2.88838 0.00270 0.00000 -0.03258 -0.03264 2.85574 D44 -1.03361 0.00098 0.00000 -0.00204 -0.00183 -1.03544 D45 1.13423 0.00272 0.00000 0.01899 0.01824 1.15247 D46 -3.07143 -0.00070 0.00000 -0.01403 -0.01283 -3.08427 D47 -3.12390 -0.00024 0.00000 -0.00709 -0.00708 -3.13098 D48 -0.95607 0.00151 0.00000 0.01394 0.01299 -0.94307 D49 1.12146 -0.00191 0.00000 -0.01908 -0.01808 1.10338 D50 1.13041 -0.00112 0.00000 0.00238 0.00179 1.13221 D51 -2.98494 0.00062 0.00000 0.02341 0.02186 -2.96307 D52 -0.90741 -0.00280 0.00000 -0.00962 -0.00921 -0.91662 D53 -0.01142 0.00058 0.00000 -0.00524 -0.00493 -0.01636 D54 -2.13937 -0.00200 0.00000 -0.01864 -0.01853 -2.15790 D55 2.08581 -0.00212 0.00000 -0.01559 -0.01562 2.07019 D56 2.11804 0.00263 0.00000 0.00811 0.00841 2.12646 D57 -0.00990 0.00006 0.00000 -0.00528 -0.00519 -0.01509 D58 -2.06791 -0.00007 0.00000 -0.00223 -0.00227 -2.07018 D59 -2.11399 0.00259 0.00000 0.00162 0.00187 -2.11212 D60 2.04125 0.00001 0.00000 -0.01178 -0.01173 2.02951 D61 -0.01676 -0.00012 0.00000 -0.00873 -0.00882 -0.02557 D62 0.00814 0.00005 0.00000 0.00420 0.00401 0.01214 D63 -2.02241 0.00243 0.00000 0.01913 0.01893 -2.00348 D64 2.12562 -0.00530 0.00000 -0.02507 -0.02502 2.10060 D65 1.95484 -0.00309 0.00000 -0.05336 -0.05420 1.90064 D66 -0.07571 -0.00071 0.00000 -0.03842 -0.03928 -0.11499 D67 -2.21086 -0.00844 0.00000 -0.08262 -0.08323 -2.29409 D68 -2.12357 0.00557 0.00000 0.02634 0.02630 -2.09726 D69 2.12907 0.00794 0.00000 0.04128 0.04122 2.17030 D70 -0.00608 0.00021 0.00000 -0.00292 -0.00273 -0.00881 D71 -1.84043 0.00020 0.00000 0.01952 0.01994 -1.82049 D72 0.13694 0.00033 0.00000 -0.01812 -0.01854 0.11841 D73 2.43697 0.00680 0.00000 0.05669 0.05666 2.49363 D74 1.91465 0.00350 0.00000 0.05792 0.05761 1.97226 D75 -0.12773 -0.00069 0.00000 0.02272 0.02283 -0.10490 D76 -2.34124 -0.00641 0.00000 -0.01819 -0.01919 -2.36043 D77 -2.29893 0.00029 0.00000 0.02840 0.02852 -2.27041 D78 1.89393 -0.00151 0.00000 0.02437 0.02445 1.91838 D79 -0.21672 -0.00041 0.00000 0.03361 0.03390 -0.18282 D80 2.29050 -0.00010 0.00000 -0.03247 -0.03254 2.25797 D81 -1.89280 0.00177 0.00000 -0.02412 -0.02413 -1.91693 D82 0.21319 0.00070 0.00000 -0.03537 -0.03559 0.17760 Item Value Threshold Converged? Maximum Force 0.035476 0.000450 NO RMS Force 0.005360 0.000300 NO Maximum Displacement 0.167775 0.001800 NO RMS Displacement 0.040821 0.001200 NO Predicted change in Energy=-6.223041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434709 1.563216 0.033355 2 6 0 -2.385074 2.231957 0.834500 3 6 0 -2.617115 -0.419146 0.654513 4 6 0 -1.522479 0.186777 -0.042777 5 1 0 -0.781394 2.116706 -0.640160 6 1 0 -2.426352 3.318613 0.792266 7 1 0 -2.699162 -1.503743 0.560075 8 1 0 -0.931319 -0.375689 -0.761926 9 6 0 -2.691970 1.616217 2.189954 10 1 0 -3.598802 2.069861 2.600873 11 1 0 -1.882058 1.872465 2.885092 12 6 0 -2.814966 0.063494 2.089955 13 1 0 -3.778737 -0.299393 2.461726 14 1 0 -2.048686 -0.404943 2.715476 15 6 0 -4.582717 1.459186 -0.411903 16 6 0 -4.411712 0.036857 -0.358793 17 6 0 -6.275660 0.607327 0.829266 18 1 0 -4.472275 2.004813 -1.342516 19 1 0 -4.275657 -0.493207 -1.299000 20 1 0 -7.331870 0.484678 0.555629 21 1 0 -6.190998 0.676655 1.923414 22 8 0 -5.764471 1.787212 0.227880 23 8 0 -5.516854 -0.480311 0.340531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411467 0.000000 3 C 2.390330 2.667318 0.000000 4 C 1.381334 2.386722 1.432335 0.000000 5 H 1.089401 2.181672 3.387712 2.151906 0.000000 6 H 2.154233 1.088260 3.745158 3.364919 2.490444 7 H 3.358945 3.758911 1.091787 2.146129 4.269197 8 H 2.155279 3.385527 2.202293 1.087664 2.499867 9 C 2.496884 1.520059 2.550664 2.897601 3.451135 10 H 3.395899 2.149299 3.308653 3.853051 4.294680 11 H 2.903129 2.141772 3.281352 3.397536 3.701150 12 C 2.895492 2.542284 1.527279 2.496851 3.975502 13 H 3.854966 3.316307 2.151679 3.405818 4.944016 14 H 3.382955 3.256450 2.137962 2.869666 4.384636 15 C 3.181042 2.642031 2.920439 3.334716 3.864516 16 C 3.368396 3.217090 2.110760 2.910328 4.193345 17 C 4.998200 4.216173 3.803832 4.850778 5.884249 18 H 3.363753 3.024466 3.647646 3.700793 3.758779 19 H 3.751670 3.943684 2.563681 3.101687 4.410848 20 H 6.017684 5.253717 4.801624 5.847723 6.855812 21 H 5.194285 4.253205 3.947598 5.089298 6.157066 22 O 4.339913 3.462096 3.867284 4.541931 5.068837 23 O 4.575398 4.172344 2.917330 4.067796 5.489156 6 7 8 9 10 6 H 0.000000 7 H 4.835644 0.000000 8 H 4.277675 2.479004 0.000000 9 C 2.218612 3.520043 3.972553 0.000000 10 H 2.490999 4.212464 4.940101 1.094071 0.000000 11 H 2.601445 4.179968 4.388489 1.097650 1.751272 12 C 3.525736 2.193211 3.445901 1.560793 2.213808 13 H 4.207851 2.496440 4.301806 2.219118 2.380148 14 H 4.207878 2.505240 3.652627 2.185194 2.922439 15 C 3.091504 3.643002 4.101461 3.220130 3.227666 16 C 4.004561 2.480039 3.527867 3.456588 3.681515 17 C 4.708462 4.161780 5.662172 3.963857 3.527488 18 H 3.235608 4.367350 4.306070 3.974775 4.039492 19 H 4.724753 2.638689 3.389226 4.373847 4.715555 20 H 5.670211 5.041411 6.591148 5.047779 4.542205 21 H 4.736243 4.336559 5.998558 3.632770 3.019844 22 O 3.715744 4.509641 5.386763 3.649552 3.225074 23 O 4.918037 3.005828 4.717360 3.974389 3.910428 11 12 13 14 15 11 H 0.000000 12 C 2.185162 0.000000 13 H 2.914377 1.094877 0.000000 14 H 2.289786 1.094484 1.751744 0.000000 15 C 4.281883 3.366332 3.463628 4.435852 0.000000 16 C 4.504596 2.923470 2.910163 3.902590 1.433555 17 C 5.013056 3.723103 3.117962 4.738121 2.265440 18 H 4.959778 4.277528 4.501401 5.305469 1.084411 19 H 5.369575 3.732097 3.798362 4.591645 2.166348 20 H 6.087101 4.788943 4.107642 5.776539 3.073049 21 H 4.574029 3.435301 2.657339 4.353845 2.941535 22 O 4.705440 3.890772 3.645151 4.980033 1.383281 23 O 5.022159 3.264415 2.748318 4.204074 2.280442 16 17 18 19 20 16 C 0.000000 17 C 2.282810 0.000000 18 H 2.200960 3.149889 0.000000 19 H 1.087873 3.121010 2.506124 0.000000 20 H 3.092578 1.097953 3.753805 3.706258 0.000000 21 H 2.963726 1.099606 3.922284 3.926966 1.791446 22 O 2.288643 1.419545 2.045303 3.122218 2.064160 23 O 1.406363 1.413366 3.177992 2.056405 2.066822 21 22 23 21 H 0.000000 22 O 2.071255 0.000000 23 O 2.073297 2.283784 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 -2.242553 -0.425375 -0.920804 2 6 0 -1.458945 -1.313378 -0.152917 3 6 0 -0.959623 1.290446 0.139256 4 6 0 -2.017660 0.927452 -0.755382 5 1 0 -2.862077 -0.789923 -1.739393 6 1 0 -1.515250 -2.377688 -0.372876 7 1 0 -0.765662 2.360401 0.237103 8 1 0 -2.465629 1.658199 -1.424968 9 6 0 -1.255490 -0.956023 1.310463 10 1 0 -0.449297 -1.566887 1.727463 11 1 0 -2.161283 -1.226072 1.868539 12 6 0 -0.976436 0.569601 1.485614 13 1 0 -0.032715 0.759774 2.007130 14 1 0 -1.762936 1.016725 2.101562 15 6 0 0.931650 -0.604958 -1.026717 16 6 0 0.889941 0.801524 -0.752583 17 6 0 2.541037 -0.152741 0.502201 18 1 0 0.879561 -0.982082 -2.042105 19 1 0 0.914651 1.484330 -1.599124 20 1 0 3.628740 -0.107403 0.359563 21 1 0 2.323433 -0.382931 1.555195 22 8 0 1.994823 -1.159148 -0.336788 23 8 0 1.949795 1.075932 0.130178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9222715 0.8988685 0.8597711 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 635.9608762928 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 -0.014760 -0.005046 0.005940 Ang= -1.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.469416010 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0098 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 -0.012077524 0.009612285 -0.002134838 2 6 0.005375177 0.002841130 -0.001578559 3 6 0.000111011 -0.013918211 -0.007907104 4 6 -0.012130508 -0.008057661 0.000216068 5 1 -0.001241435 0.000359500 -0.000583428 6 1 -0.001269286 0.000141844 -0.000729910 7 1 0.000243725 0.000173982 0.000334681 8 1 -0.001013609 -0.000235740 -0.000468676 9 6 -0.010541381 -0.002397032 -0.007212382 10 1 -0.001805869 -0.000811909 0.001328263 11 1 0.000938389 0.001353255 -0.000595533 12 6 -0.009317934 0.005499432 -0.006618864 13 1 -0.001771533 0.001202347 0.001196589 14 1 0.000931816 -0.001467245 -0.000825248 15 6 0.003745441 -0.006534663 0.002394679 16 6 0.010946769 0.009180263 0.007286414 17 6 -0.000522639 0.000904062 0.005667617 18 1 0.009617007 0.004844862 0.004432289 19 1 0.008137333 -0.003065235 0.004022574 20 1 -0.000082843 -0.000023831 -0.000850782 21 1 0.001687731 0.000181391 0.000490121 22 8 0.003459734 0.002903654 0.001689077 23 8 0.006580429 -0.002686478 0.000446953 ------------------------------------------------------------------- Cartesian Forces: Max 0.013918211 RMS 0.005054286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025919949 RMS 0.004000179 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04379 -0.00145 0.00102 0.00150 0.00180 Eigenvalues --- 0.01249 0.01381 0.01488 0.01519 0.01860 Eigenvalues --- 0.02110 0.02720 0.03105 0.03165 0.03437 Eigenvalues --- 0.03631 0.03953 0.04019 0.04082 0.04187 Eigenvalues --- 0.04370 0.05124 0.05366 0.05648 0.06298 Eigenvalues --- 0.06773 0.07109 0.07770 0.08087 0.08751 Eigenvalues --- 0.09625 0.09759 0.10807 0.10942 0.11169 Eigenvalues --- 0.11868 0.12050 0.14778 0.15249 0.17684 Eigenvalues --- 0.22024 0.22834 0.23791 0.23918 0.25974 Eigenvalues --- 0.27107 0.27913 0.30281 0.31881 0.32699 Eigenvalues --- 0.33557 0.33892 0.33929 0.34365 0.34490 Eigenvalues --- 0.34751 0.34844 0.34940 0.35123 0.35460 Eigenvalues --- 0.35680 0.39565 0.54681 Eigenvectors required to have negative eigenvalues: R6 R10 R17 D5 D32 1 0.65771 0.64176 -0.10007 -0.09915 0.09313 D2 R7 D13 D73 D67 1 -0.08512 -0.08174 0.07877 0.07697 -0.07498 RFO step: Lambda0=9.274620774D-03 Lambda=-2.45665252D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.09287483 RMS(Int)= 0.00512951 Iteration 2 RMS(Cart)= 0.00638348 RMS(Int)= 0.00127609 Iteration 3 RMS(Cart)= 0.00002609 RMS(Int)= 0.00127597 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66729 -0.00604 0.00000 -0.04685 -0.04674 2.62055 R2 2.61034 0.01274 0.00000 0.03677 0.03817 2.64851 R3 2.05867 -0.00020 0.00000 -0.00036 -0.00036 2.05831 R4 2.05651 0.00022 0.00000 0.00002 0.00002 2.05654 R5 2.87249 -0.00203 0.00000 -0.00814 -0.00881 2.86369 R6 4.99272 -0.02350 0.00000 -0.00785 -0.00887 4.98384 R7 2.70672 -0.00808 0.00000 -0.06402 -0.06281 2.64391 R8 2.06318 -0.00022 0.00000 -0.00368 -0.00368 2.05950 R9 2.88614 -0.00227 0.00000 -0.01341 -0.01247 2.87367 R10 3.98876 -0.02592 0.00000 0.16189 0.16199 4.15075 R11 2.05539 -0.00012 0.00000 0.00037 0.00037 2.05576 R12 2.06749 0.00166 0.00000 0.00334 0.00334 2.07084 R13 2.07426 0.00063 0.00000 0.00171 0.00171 2.07597 R14 2.94947 0.00184 0.00000 -0.00062 -0.00024 2.94923 R15 2.06902 0.00157 0.00000 0.00267 0.00267 2.07169 R16 2.06827 0.00081 0.00000 0.00345 0.00345 2.07172 R17 2.70903 -0.00287 0.00000 -0.06403 -0.06514 2.64389 R18 2.04924 -0.00039 0.00000 -0.00678 -0.00678 2.04246 R19 2.61402 -0.00146 0.00000 -0.00083 -0.00063 2.61339 R20 2.05578 -0.00096 0.00000 -0.00774 -0.00774 2.04804 R21 2.65764 -0.00329 0.00000 -0.01424 -0.01408 2.64356 R22 2.07483 0.00029 0.00000 -0.00471 -0.00471 2.07011 R23 2.07795 0.00063 0.00000 0.00290 0.00290 2.08086 R24 2.68255 0.00146 0.00000 0.00617 0.00581 2.68836 R25 2.67088 0.00242 0.00000 0.00917 0.00861 2.67949 A1 2.04948 0.00059 0.00000 0.02229 0.02125 2.07073 A2 2.11062 -0.00099 0.00000 -0.00974 -0.00919 2.10143 A3 2.10633 0.00059 0.00000 -0.01615 -0.01572 2.09061 A4 2.06759 0.00041 0.00000 0.01885 0.01864 2.08622 A5 2.03773 0.00303 0.00000 0.03356 0.02908 2.06681 A6 1.72512 -0.00323 0.00000 -0.03054 -0.02898 1.69615 A7 2.01687 0.00076 0.00000 0.00525 0.00409 2.02096 A8 1.81543 0.00239 0.00000 -0.00522 -0.00599 1.80945 A9 1.70546 -0.00634 0.00000 -0.06268 -0.06151 1.64395 A10 2.02147 0.00043 0.00000 0.03583 0.03411 2.05557 A11 2.00740 0.00386 0.00000 0.04421 0.03814 2.04554 A12 1.90145 -0.00333 0.00000 -0.04980 -0.04892 1.85254 A13 1.96654 0.00108 0.00000 0.02419 0.02137 1.98791 A14 1.68021 0.00352 0.00000 0.00447 0.00499 1.68520 A15 1.84709 -0.00715 0.00000 -0.08954 -0.08821 1.75887 A16 2.03003 0.00031 0.00000 0.01880 0.01881 2.04884 A17 2.11438 0.00072 0.00000 -0.01997 -0.02004 2.09434 A18 2.11588 -0.00090 0.00000 -0.00713 -0.00771 2.10816 A19 1.91166 0.00068 0.00000 0.00496 0.00547 1.91713 A20 1.89777 -0.00164 0.00000 -0.01305 -0.01279 1.88498 A21 1.94095 0.00150 0.00000 0.02000 0.01861 1.95956 A22 1.85139 0.00039 0.00000 -0.00267 -0.00288 1.84851 A23 1.95114 -0.00039 0.00000 -0.00039 0.00016 1.95130 A24 1.90812 -0.00066 0.00000 -0.01054 -0.01043 1.89769 A25 1.94377 0.00158 0.00000 0.01512 0.01551 1.95928 A26 1.90544 0.00112 0.00000 0.00751 0.00709 1.91253 A27 1.88726 -0.00221 0.00000 -0.01001 -0.00984 1.87741 A28 1.95772 -0.00081 0.00000 -0.00395 -0.00376 1.95396 A29 1.91134 -0.00036 0.00000 -0.00769 -0.00825 1.90308 A30 1.85498 0.00055 0.00000 -0.00214 -0.00208 1.85290 A31 1.74518 0.00137 0.00000 0.02954 0.02876 1.77394 A32 1.74464 -0.00374 0.00000 -0.07903 -0.07894 1.66569 A33 2.00762 -0.00507 0.00000 -0.04924 -0.04833 1.95929 A34 2.11631 0.00143 0.00000 0.04326 0.04317 2.15948 A35 1.89658 0.00159 0.00000 0.01080 0.01002 1.90661 A36 1.94401 0.00287 0.00000 0.02805 0.02383 1.96783 A37 1.91086 0.00431 0.00000 -0.00054 -0.00078 1.91008 A38 1.77553 -0.00487 0.00000 -0.07031 -0.06951 1.70602 A39 1.92831 -0.00597 0.00000 -0.02863 -0.02749 1.90082 A40 2.05594 0.00179 0.00000 0.05671 0.05590 2.11184 A41 1.86454 0.00113 0.00000 0.01333 0.01168 1.87622 A42 1.92715 0.00279 0.00000 0.02153 0.01859 1.94574 A43 1.90614 0.00121 0.00000 0.01236 0.01228 1.91842 A44 1.91100 -0.00029 0.00000 0.00308 0.00449 1.91549 A45 1.92232 -0.00009 0.00000 -0.00173 -0.00018 1.92214 A46 1.91922 -0.00013 0.00000 -0.00007 0.00041 1.91963 A47 1.92971 -0.00034 0.00000 -0.00106 -0.00071 1.92900 A48 1.87527 -0.00040 0.00000 -0.01294 -0.01690 1.85836 A49 1.88229 -0.00161 0.00000 -0.02439 -0.02925 1.85304 A50 1.88688 -0.00082 0.00000 -0.02159 -0.02658 1.86031 D1 -2.98624 -0.00012 0.00000 -0.01000 -0.01013 -2.99637 D2 0.75968 -0.00744 0.00000 -0.10867 -0.10944 0.65024 D3 -1.04379 0.00082 0.00000 -0.02875 -0.02931 -1.07310 D4 -0.03903 0.00109 0.00000 -0.03240 -0.03189 -0.07091 D5 -2.57629 -0.00623 0.00000 -0.13107 -0.13120 -2.70749 D6 1.90342 0.00203 0.00000 -0.05115 -0.05107 1.85236 D7 0.05036 0.00033 0.00000 0.01056 0.01137 0.06172 D8 2.96633 0.00087 0.00000 -0.03039 -0.02922 2.93711 D9 -2.89736 -0.00069 0.00000 0.03216 0.03226 -2.86510 D10 0.01861 -0.00015 0.00000 -0.00878 -0.00832 0.01028 D11 -2.90048 0.00534 0.00000 0.07855 0.07884 -2.82164 D12 1.36678 0.00542 0.00000 0.08627 0.08640 1.45318 D13 -0.73511 0.00636 0.00000 0.09538 0.09624 -0.63886 D14 0.82791 -0.00161 0.00000 -0.02159 -0.02146 0.80646 D15 -1.18801 -0.00154 0.00000 -0.01387 -0.01390 -1.20191 D16 2.99329 -0.00059 0.00000 -0.00476 -0.00405 2.98924 D17 -1.08525 -0.00108 0.00000 0.01762 0.01761 -1.06763 D18 -3.10117 -0.00100 0.00000 0.02534 0.02517 -3.07600 D19 1.08013 -0.00006 0.00000 0.03445 0.03502 1.11515 D20 0.96259 -0.00007 0.00000 -0.00560 -0.00601 0.95658 D21 -1.20967 -0.00080 0.00000 -0.03530 -0.03448 -1.24415 D22 2.99001 0.00049 0.00000 0.00413 0.00173 2.99174 D23 3.09905 -0.00008 0.00000 0.00103 0.00108 3.10013 D24 0.92679 -0.00082 0.00000 -0.02866 -0.02739 0.89940 D25 -1.15672 0.00047 0.00000 0.01077 0.00883 -1.14789 D26 -1.10978 -0.00085 0.00000 -0.01740 -0.01677 -1.12655 D27 3.00115 -0.00159 0.00000 -0.04710 -0.04524 2.95591 D28 0.91764 -0.00030 0.00000 -0.00767 -0.00903 0.90861 D29 3.10542 0.00022 0.00000 -0.03937 -0.03968 3.06574 D30 0.18966 -0.00055 0.00000 0.00340 0.00292 0.19258 D31 -0.83383 0.00678 0.00000 0.08916 0.09070 -0.74313 D32 2.53359 0.00601 0.00000 0.13192 0.13330 2.66689 D33 1.23585 -0.00226 0.00000 -0.03256 -0.03175 1.20410 D34 -1.67991 -0.00303 0.00000 0.01021 0.01085 -1.66907 D35 0.77318 -0.00598 0.00000 -0.09297 -0.09440 0.67878 D36 2.94447 -0.00512 0.00000 -0.08224 -0.08312 2.86136 D37 -1.32761 -0.00507 0.00000 -0.08622 -0.08719 -1.41480 D38 -3.14133 0.00003 0.00000 0.03640 0.03641 -3.10493 D39 -0.97004 0.00089 0.00000 0.04713 0.04769 -0.92235 D40 1.04106 0.00094 0.00000 0.04316 0.04361 1.08468 D41 -1.32666 0.00093 0.00000 0.00628 0.00557 -1.32108 D42 0.84464 0.00179 0.00000 0.01700 0.01685 0.86149 D43 2.85574 0.00184 0.00000 0.01303 0.01278 2.86852 D44 -1.03544 0.00054 0.00000 0.02010 0.01853 -1.01691 D45 1.15247 0.00199 0.00000 0.04561 0.04394 1.19641 D46 -3.08427 0.00009 0.00000 0.02110 0.02085 -3.06341 D47 -3.13098 -0.00048 0.00000 -0.00538 -0.00544 -3.13642 D48 -0.94307 0.00098 0.00000 0.02013 0.01997 -0.92310 D49 1.10338 -0.00092 0.00000 -0.00439 -0.00311 1.10027 D50 1.13221 -0.00108 0.00000 -0.00978 -0.00847 1.12374 D51 -2.96307 0.00038 0.00000 0.01574 0.01694 -2.94613 D52 -0.91662 -0.00153 0.00000 -0.00878 -0.00614 -0.92276 D53 -0.01636 0.00047 0.00000 0.00773 0.00722 -0.00913 D54 -2.15790 -0.00157 0.00000 -0.01028 -0.01085 -2.16875 D55 2.07019 -0.00152 0.00000 -0.00022 -0.00074 2.06946 D56 2.12646 0.00215 0.00000 0.02838 0.02829 2.15475 D57 -0.01509 0.00012 0.00000 0.01036 0.01022 -0.00487 D58 -2.07018 0.00016 0.00000 0.02043 0.02033 -2.04985 D59 -2.11212 0.00199 0.00000 0.01823 0.01836 -2.09376 D60 2.02951 -0.00005 0.00000 0.00021 0.00029 2.02980 D61 -0.02557 0.00000 0.00000 0.01027 0.01040 -0.01517 D62 0.01214 0.00005 0.00000 0.00124 0.00156 0.01370 D63 -2.00348 0.00199 0.00000 0.05661 0.05785 -1.94563 D64 2.10060 -0.00406 0.00000 -0.02553 -0.02498 2.07562 D65 1.90064 -0.00305 0.00000 -0.05884 -0.05948 1.84116 D66 -0.11499 -0.00111 0.00000 -0.00347 -0.00319 -0.11818 D67 -2.29409 -0.00716 0.00000 -0.08561 -0.08602 -2.38011 D68 -2.09726 0.00446 0.00000 0.03782 0.03778 -2.05949 D69 2.17030 0.00640 0.00000 0.09319 0.09407 2.26436 D70 -0.00881 0.00035 0.00000 0.01105 0.01123 0.00243 D71 -1.82049 0.00010 0.00000 0.07551 0.07681 -1.74367 D72 0.11841 0.00005 0.00000 0.09194 0.09176 0.21017 D73 2.49363 0.00606 0.00000 0.18736 0.18854 2.68217 D74 1.97226 0.00193 0.00000 -0.11896 -0.11958 1.85269 D75 -0.10490 -0.00062 0.00000 -0.11041 -0.11030 -0.21520 D76 -2.36043 -0.00567 0.00000 -0.20727 -0.20719 -2.56762 D77 -2.27041 0.00025 0.00000 -0.15054 -0.14953 -2.41994 D78 1.91838 -0.00097 0.00000 -0.16762 -0.16780 1.75058 D79 -0.18282 -0.00025 0.00000 -0.15846 -0.15709 -0.33991 D80 2.25797 -0.00004 0.00000 0.16129 0.16050 2.41846 D81 -1.91693 0.00119 0.00000 0.17492 0.17530 -1.74163 D82 0.17760 0.00059 0.00000 0.16626 0.16517 0.34277 Item Value Threshold Converged? Maximum Force 0.025920 0.000450 NO RMS Force 0.004000 0.000300 NO Maximum Displacement 0.633710 0.001800 NO RMS Displacement 0.094009 0.001200 NO Predicted change in Energy=-9.951989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468040 1.567226 0.040839 2 6 0 -2.390353 2.235737 0.831700 3 6 0 -2.568321 -0.464319 0.663852 4 6 0 -1.526128 0.168330 -0.022483 5 1 0 -0.850417 2.115763 -0.669110 6 1 0 -2.447979 3.321572 0.787221 7 1 0 -2.662403 -1.545118 0.560041 8 1 0 -0.947999 -0.366617 -0.772843 9 6 0 -2.802215 1.606929 2.147528 10 1 0 -3.740891 2.052869 2.495223 11 1 0 -2.046799 1.869771 2.900578 12 6 0 -2.898324 0.051939 2.055629 13 1 0 -3.885100 -0.316390 2.359693 14 1 0 -2.178481 -0.392682 2.752789 15 6 0 -4.556700 1.443550 -0.446940 16 6 0 -4.411341 0.052439 -0.413541 17 6 0 -6.146411 0.630844 0.911218 18 1 0 -4.381014 2.044337 -1.328055 19 1 0 -4.214062 -0.510055 -1.318665 20 1 0 -7.234107 0.530834 0.827893 21 1 0 -5.855653 0.694181 1.971389 22 8 0 -5.716399 1.796690 0.218587 23 8 0 -5.505900 -0.468230 0.284886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386734 0.000000 3 C 2.392893 2.711115 0.000000 4 C 1.401532 2.398058 1.399095 0.000000 5 H 1.089210 2.153655 3.374137 2.160371 0.000000 6 H 2.143618 1.088272 3.789811 3.383543 2.475294 7 H 3.373835 3.800352 1.089842 2.136905 4.265695 8 H 2.161543 3.380412 2.167736 1.087861 2.486462 9 C 2.493941 1.515399 2.558528 2.899468 3.464373 10 H 3.380193 2.150512 3.326421 3.846493 4.286233 11 H 2.933361 2.128901 3.274584 3.422030 3.772866 12 C 2.898480 2.554410 1.520680 2.492994 3.984657 13 H 3.842821 3.329021 2.152131 3.387398 4.929332 14 H 3.420620 3.262524 2.126209 2.905587 4.445835 15 C 3.129384 2.637336 2.971107 3.315225 3.773295 16 C 3.341266 3.225183 2.196483 2.913899 4.123445 17 C 4.849899 4.085336 3.750107 4.736320 5.722759 18 H 3.253755 2.943451 3.680612 3.657087 3.592272 19 H 3.701889 3.935652 2.577001 3.060274 4.316358 20 H 5.911099 5.135042 4.773552 5.782350 6.745703 21 H 4.872410 3.960251 3.722678 4.795501 5.834853 22 O 4.258263 3.410462 3.901388 4.502004 4.956571 23 O 4.528461 4.161379 2.961926 4.042063 5.409311 6 7 8 9 10 6 H 0.000000 7 H 4.876706 0.000000 8 H 4.276269 2.470754 0.000000 9 C 2.217188 3.532005 3.982658 0.000000 10 H 2.489678 4.225350 4.932992 1.095841 0.000000 11 H 2.595179 4.185517 4.438785 1.098555 1.751510 12 C 3.535841 2.200689 3.461099 1.560665 2.215149 13 H 4.215775 2.498701 4.294399 2.217388 2.377511 14 H 4.210911 2.523972 3.734280 2.180328 2.913449 15 C 3.081691 3.678928 4.050387 3.136268 3.113381 16 C 3.997980 2.561022 3.507055 3.400706 3.593346 17 C 4.575345 4.122675 5.554680 3.696600 3.212126 18 H 3.137251 4.404852 4.231613 3.842345 3.876505 19 H 4.715418 2.647364 3.314462 4.299934 4.619331 20 H 5.540477 5.028101 6.548505 4.747745 4.159223 21 H 4.462922 4.147675 5.721989 3.191805 2.567617 22 O 3.651188 4.539953 5.329209 3.499899 3.025117 23 O 4.895490 3.053011 4.680126 3.884023 3.789036 11 12 13 14 15 11 H 0.000000 12 C 2.177969 0.000000 13 H 2.907096 1.096289 0.000000 14 H 2.271096 1.096309 1.752967 0.000000 15 C 4.205609 3.309025 3.380182 4.389299 0.000000 16 C 4.458379 2.895863 2.846716 3.899929 1.399084 17 C 4.722215 3.492116 2.847606 4.492600 2.243272 18 H 4.833257 4.197301 4.406637 5.238655 1.080821 19 H 5.306846 3.665087 3.698113 4.553472 2.166537 20 H 5.744296 4.531632 3.778895 5.487937 3.102702 21 H 4.093016 3.027436 2.248358 3.913241 2.845549 22 O 4.545810 3.789516 3.521804 4.871591 1.382945 23 O 4.926812 3.194614 2.637209 4.143425 2.256425 16 17 18 19 20 16 C 0.000000 17 C 2.258320 0.000000 18 H 2.192011 3.182599 0.000000 19 H 1.083775 3.163543 2.559860 0.000000 20 H 3.120582 1.095458 3.883162 3.848615 0.000000 21 H 2.861077 1.101141 3.857955 3.869039 1.798443 22 O 2.268299 1.422619 2.058322 3.152973 2.068110 23 O 1.398913 1.417924 3.190602 2.059605 2.068740 21 22 23 21 H 0.000000 22 O 2.075387 0.000000 23 O 2.077936 2.275647 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 -2.215599 -0.432915 -0.887850 2 6 0 -1.442058 -1.328822 -0.165342 3 6 0 -1.012225 1.322023 0.206692 4 6 0 -2.029150 0.939738 -0.674892 5 1 0 -2.802068 -0.773430 -1.740189 6 1 0 -1.475329 -2.387916 -0.413435 7 1 0 -0.813746 2.387444 0.321754 8 1 0 -2.477549 1.661377 -1.354316 9 6 0 -1.115104 -0.999483 1.277249 10 1 0 -0.260046 -1.598171 1.610889 11 1 0 -1.964439 -1.315062 1.898428 12 6 0 -0.874377 0.526964 1.495623 13 1 0 0.104067 0.727009 1.947817 14 1 0 -1.620812 0.909308 2.201699 15 6 0 0.905865 -0.548127 -1.078200 16 6 0 0.880056 0.820602 -0.789494 17 6 0 2.411518 -0.171047 0.541395 18 1 0 0.770394 -0.954858 -2.070365 19 1 0 0.827414 1.557437 -1.582509 20 1 0 3.506554 -0.172696 0.571716 21 1 0 2.008239 -0.397077 1.540789 22 8 0 1.955150 -1.137825 -0.397175 23 8 0 1.937821 1.085704 0.086754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9040466 0.9354117 0.8909771 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 640.8514456635 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.29D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 -0.012652 -0.008698 -0.003775 Ang= -1.81 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.479286219 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0095 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 -0.006117809 0.005883698 -0.003958348 2 6 0.004786315 0.002094710 0.002429989 3 6 0.005006404 -0.009524631 0.001711780 4 6 -0.005289006 -0.003911951 -0.003006346 5 1 -0.000777516 0.000007779 -0.000490344 6 1 -0.000959491 -0.000004394 -0.001184215 7 1 -0.000706972 -0.000066346 -0.000612078 8 1 -0.000553672 -0.000086383 -0.000456673 9 6 -0.007144834 -0.001666801 -0.003890573 10 1 -0.000917580 -0.000861960 0.000487710 11 1 0.000071573 0.001407343 -0.000226341 12 6 -0.006273613 0.003308238 -0.003353067 13 1 0.000147585 0.000598449 0.000573381 14 1 0.000121023 -0.001079686 -0.000328525 15 6 -0.000730655 -0.001051417 -0.003397093 16 6 0.000570136 0.003217288 -0.001594464 17 6 -0.000161368 0.000796898 0.001509050 18 1 0.007827106 0.004101880 0.004287603 19 1 0.007151764 -0.002409790 0.003838487 20 1 0.000147074 -0.000104835 -0.000660631 21 1 0.000731323 0.000280017 -0.000489520 22 8 0.001341516 0.002404425 0.004788465 23 8 0.001730694 -0.003332530 0.004021753 ------------------------------------------------------------------- Cartesian Forces: Max 0.009524631 RMS 0.003167965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012101371 RMS 0.002166883 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04567 -0.00140 0.00104 0.00177 0.00387 Eigenvalues --- 0.01289 0.01386 0.01513 0.01623 0.01921 Eigenvalues --- 0.02109 0.02710 0.03073 0.03146 0.03311 Eigenvalues --- 0.03582 0.03906 0.04009 0.04038 0.04185 Eigenvalues --- 0.04346 0.05103 0.05322 0.05577 0.06278 Eigenvalues --- 0.06768 0.07093 0.07754 0.07988 0.08748 Eigenvalues --- 0.09611 0.09736 0.10782 0.10927 0.11155 Eigenvalues --- 0.11796 0.12028 0.14748 0.15129 0.17626 Eigenvalues --- 0.21984 0.22801 0.23740 0.23879 0.25811 Eigenvalues --- 0.26989 0.27935 0.30266 0.31881 0.32521 Eigenvalues --- 0.33557 0.33883 0.33924 0.34360 0.34479 Eigenvalues --- 0.34750 0.34843 0.34938 0.35122 0.35460 Eigenvalues --- 0.35679 0.39470 0.54660 Eigenvectors required to have negative eigenvalues: R10 R6 D5 R17 D32 1 -0.65744 -0.62746 0.09896 0.09723 -0.09638 D2 D73 D67 D65 D13 1 0.08874 -0.08679 0.08509 0.08468 -0.08404 RFO step: Lambda0=1.166830386D-03 Lambda=-1.25607631D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.05101546 RMS(Int)= 0.00136725 Iteration 2 RMS(Cart)= 0.00190490 RMS(Int)= 0.00046498 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00046498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62055 -0.00095 0.00000 -0.00740 -0.00764 2.61291 R2 2.64851 0.00781 0.00000 0.01003 0.01026 2.65877 R3 2.05831 -0.00012 0.00000 -0.00055 -0.00055 2.05776 R4 2.05654 0.00009 0.00000 0.00031 0.00031 2.05685 R5 2.86369 0.00011 0.00000 -0.00216 -0.00255 2.86113 R6 4.98384 -0.01210 0.00000 -0.20994 -0.21036 4.77349 R7 2.64391 -0.00111 0.00000 -0.01987 -0.01942 2.62449 R8 2.05950 0.00018 0.00000 -0.00216 -0.00216 2.05734 R9 2.87367 -0.00019 0.00000 -0.00574 -0.00510 2.86857 R10 4.15075 -0.00969 0.00000 0.16219 0.16231 4.31306 R11 2.05576 0.00006 0.00000 0.00058 0.00058 2.05634 R12 2.07084 0.00059 0.00000 0.00089 0.00089 2.07173 R13 2.07597 0.00023 0.00000 -0.00016 -0.00016 2.07581 R14 2.94923 0.00135 0.00000 -0.00106 -0.00074 2.94849 R15 2.07169 -0.00017 0.00000 -0.00112 -0.00112 2.07057 R16 2.07172 0.00031 0.00000 0.00200 0.00200 2.07372 R17 2.64389 0.00223 0.00000 -0.01768 -0.01809 2.62579 R18 2.04246 0.00006 0.00000 -0.00200 -0.00200 2.04045 R19 2.61339 0.00104 0.00000 0.00770 0.00763 2.62101 R20 2.04804 -0.00065 0.00000 -0.00424 -0.00424 2.04380 R21 2.64356 0.00128 0.00000 -0.00616 -0.00602 2.63754 R22 2.07011 -0.00009 0.00000 -0.00152 -0.00152 2.06860 R23 2.08086 -0.00026 0.00000 -0.00064 -0.00064 2.08022 R24 2.68836 0.00059 0.00000 -0.00138 -0.00145 2.68691 R25 2.67949 0.00159 0.00000 0.00458 0.00449 2.68398 A1 2.07073 0.00001 0.00000 0.00343 0.00343 2.07416 A2 2.10143 -0.00028 0.00000 -0.00222 -0.00222 2.09921 A3 2.09061 0.00043 0.00000 -0.00451 -0.00459 2.08602 A4 2.08622 -0.00010 0.00000 0.00044 0.00063 2.08685 A5 2.06681 0.00178 0.00000 0.00955 0.00881 2.07563 A6 1.69615 -0.00170 0.00000 0.00801 0.00822 1.70437 A7 2.02096 0.00045 0.00000 -0.00209 -0.00181 2.01915 A8 1.80945 0.00042 0.00000 -0.02662 -0.02680 1.78265 A9 1.64395 -0.00300 0.00000 0.00314 0.00316 1.64711 A10 2.05557 0.00024 0.00000 0.02015 0.01931 2.07488 A11 2.04554 0.00219 0.00000 0.01723 0.01485 2.06039 A12 1.85254 -0.00265 0.00000 -0.05013 -0.04993 1.80261 A13 1.98791 0.00052 0.00000 0.01640 0.01559 2.00349 A14 1.68520 0.00175 0.00000 0.01381 0.01420 1.69940 A15 1.75887 -0.00367 0.00000 -0.04572 -0.04570 1.71318 A16 2.04884 -0.00013 0.00000 0.00747 0.00819 2.05703 A17 2.09434 0.00052 0.00000 -0.00775 -0.00807 2.08627 A18 2.10816 -0.00023 0.00000 -0.00300 -0.00346 2.10470 A19 1.91713 0.00039 0.00000 0.00050 0.00075 1.91787 A20 1.88498 -0.00113 0.00000 -0.00413 -0.00423 1.88075 A21 1.95956 0.00107 0.00000 0.00471 0.00444 1.96400 A22 1.84851 0.00013 0.00000 -0.00184 -0.00187 1.84664 A23 1.95130 -0.00026 0.00000 0.00017 0.00029 1.95160 A24 1.89769 -0.00032 0.00000 0.00001 0.00003 1.89772 A25 1.95928 0.00090 0.00000 0.00494 0.00581 1.96510 A26 1.91253 0.00053 0.00000 0.00105 0.00059 1.91311 A27 1.87741 -0.00120 0.00000 0.00045 0.00037 1.87778 A28 1.95396 -0.00033 0.00000 -0.00300 -0.00308 1.95088 A29 1.90308 -0.00002 0.00000 -0.00015 -0.00061 1.90248 A30 1.85290 0.00003 0.00000 -0.00366 -0.00353 1.84937 A31 1.77394 0.00092 0.00000 0.04598 0.04551 1.81945 A32 1.66569 -0.00373 0.00000 -0.04815 -0.04851 1.61718 A33 1.95929 -0.00264 0.00000 -0.03326 -0.03330 1.92599 A34 2.15948 0.00201 0.00000 0.01987 0.02047 2.17995 A35 1.90661 0.00025 0.00000 -0.00173 -0.00124 1.90536 A36 1.96783 0.00170 0.00000 0.00724 0.00578 1.97361 A37 1.91008 0.00150 0.00000 -0.02823 -0.02828 1.88180 A38 1.70602 -0.00399 0.00000 -0.04467 -0.04379 1.66223 A39 1.90082 -0.00274 0.00000 0.00431 0.00465 1.90547 A40 2.11184 0.00222 0.00000 0.03930 0.03810 2.14994 A41 1.87622 0.00042 0.00000 0.00905 0.00855 1.88477 A42 1.94574 0.00166 0.00000 0.01152 0.01040 1.95613 A43 1.91842 0.00079 0.00000 0.00473 0.00473 1.92315 A44 1.91549 -0.00021 0.00000 0.00503 0.00511 1.92060 A45 1.92214 -0.00034 0.00000 -0.00083 -0.00070 1.92144 A46 1.91963 -0.00120 0.00000 -0.00337 -0.00336 1.91627 A47 1.92900 -0.00084 0.00000 -0.00490 -0.00494 1.92407 A48 1.85836 0.00181 0.00000 -0.00081 -0.00103 1.85734 A49 1.85304 -0.00082 0.00000 -0.00883 -0.00931 1.84373 A50 1.86031 -0.00130 0.00000 -0.01090 -0.01081 1.84950 D1 -2.99637 -0.00002 0.00000 -0.00930 -0.00942 -3.00578 D2 0.65024 -0.00472 0.00000 -0.02569 -0.02567 0.62456 D3 -1.07310 -0.00066 0.00000 -0.03586 -0.03599 -1.10909 D4 -0.07091 0.00089 0.00000 -0.02703 -0.02697 -0.09788 D5 -2.70749 -0.00381 0.00000 -0.04341 -0.04323 -2.75072 D6 1.85236 0.00024 0.00000 -0.05359 -0.05354 1.79881 D7 0.06172 -0.00002 0.00000 -0.01563 -0.01527 0.04645 D8 2.93711 0.00058 0.00000 -0.02943 -0.02909 2.90802 D9 -2.86510 -0.00083 0.00000 0.00170 0.00186 -2.86324 D10 0.01028 -0.00023 0.00000 -0.01210 -0.01196 -0.00168 D11 -2.82164 0.00330 0.00000 0.02932 0.02919 -2.79245 D12 1.45318 0.00356 0.00000 0.03351 0.03334 1.48652 D13 -0.63886 0.00404 0.00000 0.03335 0.03339 -0.60547 D14 0.80646 -0.00105 0.00000 0.01298 0.01300 0.81946 D15 -1.20191 -0.00079 0.00000 0.01717 0.01715 -1.18475 D16 2.98924 -0.00031 0.00000 0.01701 0.01720 3.00644 D17 -1.06763 -0.00004 0.00000 0.04198 0.04208 -1.02555 D18 -3.07600 0.00022 0.00000 0.04616 0.04623 -3.02976 D19 1.11515 0.00070 0.00000 0.04600 0.04628 1.16143 D20 0.95658 0.00088 0.00000 0.01609 0.01590 0.97248 D21 -1.24415 -0.00029 0.00000 -0.00160 -0.00111 -1.24526 D22 2.99174 0.00054 0.00000 0.02538 0.02449 3.01623 D23 3.10013 0.00026 0.00000 0.01136 0.01141 3.11155 D24 0.89940 -0.00090 0.00000 -0.00632 -0.00560 0.89381 D25 -1.14789 -0.00008 0.00000 0.02066 0.02000 -1.12789 D26 -1.12655 -0.00011 0.00000 0.00452 0.00497 -1.12157 D27 2.95591 -0.00128 0.00000 -0.01316 -0.01203 2.94387 D28 0.90861 -0.00045 0.00000 0.01382 0.01356 0.92218 D29 3.06574 -0.00009 0.00000 -0.04126 -0.04153 3.02421 D30 0.19258 -0.00082 0.00000 -0.02660 -0.02684 0.16574 D31 -0.74313 0.00453 0.00000 0.04564 0.04595 -0.69718 D32 2.66689 0.00380 0.00000 0.06030 0.06064 2.72753 D33 1.20410 -0.00065 0.00000 -0.03547 -0.03521 1.16888 D34 -1.66907 -0.00138 0.00000 -0.02081 -0.02053 -1.68959 D35 0.67878 -0.00383 0.00000 -0.03407 -0.03448 0.64431 D36 2.86136 -0.00322 0.00000 -0.03362 -0.03383 2.82753 D37 -1.41480 -0.00356 0.00000 -0.03716 -0.03749 -1.45228 D38 -3.10493 0.00048 0.00000 0.05091 0.05091 -3.05401 D39 -0.92235 0.00109 0.00000 0.05137 0.05157 -0.87079 D40 1.08468 0.00074 0.00000 0.04783 0.04790 1.13258 D41 -1.32108 0.00080 0.00000 0.04870 0.04835 -1.27274 D42 0.86149 0.00141 0.00000 0.04915 0.04900 0.91049 D43 2.86852 0.00106 0.00000 0.04562 0.04534 2.91386 D44 -1.01691 -0.00016 0.00000 0.02452 0.02309 -0.99382 D45 1.19641 0.00087 0.00000 0.03306 0.03256 1.22897 D46 -3.06341 0.00005 0.00000 0.02718 0.02615 -3.03726 D47 -3.13642 -0.00031 0.00000 0.01258 0.01209 -3.12432 D48 -0.92310 0.00072 0.00000 0.02112 0.02156 -0.90154 D49 1.10027 -0.00010 0.00000 0.01524 0.01515 1.11542 D50 1.12374 -0.00051 0.00000 0.00188 0.00240 1.12614 D51 -2.94613 0.00052 0.00000 0.01042 0.01187 -2.93426 D52 -0.92276 -0.00030 0.00000 0.00454 0.00546 -0.91730 D53 -0.00913 0.00007 0.00000 -0.00168 -0.00205 -0.01118 D54 -2.16875 -0.00105 0.00000 -0.00453 -0.00488 -2.17364 D55 2.06946 -0.00088 0.00000 0.00186 0.00165 2.07111 D56 2.15475 0.00120 0.00000 0.00268 0.00255 2.15731 D57 -0.00487 0.00008 0.00000 -0.00017 -0.00028 -0.00515 D58 -2.04985 0.00025 0.00000 0.00622 0.00625 -2.04360 D59 -2.09376 0.00102 0.00000 0.00054 0.00045 -2.09331 D60 2.02980 -0.00011 0.00000 -0.00231 -0.00239 2.02741 D61 -0.01517 0.00007 0.00000 0.00408 0.00414 -0.01103 D62 0.01370 -0.00001 0.00000 -0.01147 -0.01155 0.00215 D63 -1.94563 0.00269 0.00000 0.04544 0.04619 -1.89944 D64 2.07562 -0.00221 0.00000 -0.01661 -0.01663 2.05898 D65 1.84116 -0.00325 0.00000 -0.03037 -0.03051 1.81065 D66 -0.11818 -0.00056 0.00000 0.02655 0.02724 -0.09094 D67 -2.38011 -0.00545 0.00000 -0.03550 -0.03559 -2.41570 D68 -2.05949 0.00243 0.00000 0.00373 0.00366 -2.05583 D69 2.26436 0.00513 0.00000 0.06065 0.06140 2.32577 D70 0.00243 0.00023 0.00000 -0.00140 -0.00142 0.00100 D71 -1.74367 -0.00065 0.00000 -0.01566 -0.01511 -1.75878 D72 0.21017 -0.00082 0.00000 0.02090 0.02084 0.23101 D73 2.68217 0.00442 0.00000 0.05745 0.05801 2.74017 D74 1.85269 0.00111 0.00000 -0.04428 -0.04436 1.80832 D75 -0.21520 0.00057 0.00000 -0.01813 -0.01804 -0.23324 D76 -2.56762 -0.00419 0.00000 -0.08908 -0.08854 -2.65616 D77 -2.41994 0.00026 0.00000 -0.03322 -0.03312 -2.45306 D78 1.75058 0.00018 0.00000 -0.04016 -0.04012 1.71047 D79 -0.33991 0.00078 0.00000 -0.03197 -0.03179 -0.37170 D80 2.41846 -0.00010 0.00000 0.03601 0.03598 2.45445 D81 -1.74163 0.00011 0.00000 0.03816 0.03819 -1.70344 D82 0.34277 -0.00072 0.00000 0.03093 0.03086 0.37363 Item Value Threshold Converged? Maximum Force 0.012101 0.000450 NO RMS Force 0.002167 0.000300 NO Maximum Displacement 0.184689 0.001800 NO RMS Displacement 0.052166 0.001200 NO Predicted change in Energy=-4.779183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509693 1.563630 0.027818 2 6 0 -2.447823 2.212080 0.809653 3 6 0 -2.513538 -0.507970 0.687631 4 6 0 -1.518979 0.157423 -0.017295 5 1 0 -0.925267 2.120055 -0.703336 6 1 0 -2.535203 3.295673 0.755939 7 1 0 -2.604826 -1.587100 0.576231 8 1 0 -0.943377 -0.358505 -0.783201 9 6 0 -2.867784 1.584009 2.121711 10 1 0 -3.831959 1.996729 2.440985 11 1 0 -2.142575 1.891111 2.887476 12 6 0 -2.897340 0.025402 2.056015 13 1 0 -3.875095 -0.375215 2.345931 14 1 0 -2.179239 -0.376536 2.781958 15 6 0 -4.508739 1.450578 -0.436749 16 6 0 -4.420021 0.063924 -0.429280 17 6 0 -6.100230 0.677073 0.933435 18 1 0 -4.288414 2.079180 -1.286571 19 1 0 -4.196207 -0.519658 -1.311918 20 1 0 -7.192436 0.614634 0.895294 21 1 0 -5.757920 0.710696 1.979123 22 8 0 -5.654079 1.837328 0.243205 23 8 0 -5.524294 -0.434942 0.263375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382693 0.000000 3 C 2.394699 2.723578 0.000000 4 C 1.406961 2.401709 1.388818 0.000000 5 H 1.088921 2.148436 3.371040 2.162192 0.000000 6 H 2.140515 1.088437 3.804317 3.388099 2.470517 7 H 3.380410 3.809580 1.088699 2.138854 4.266288 8 H 2.161728 3.377639 2.156640 1.088169 2.479913 9 C 2.495839 1.514047 2.560947 2.903407 3.470102 10 H 3.376961 2.150222 3.329564 3.843964 4.283785 11 H 2.947105 2.124511 3.276052 3.439803 3.798445 12 C 2.899188 2.556764 1.517980 2.493176 3.986309 13 H 3.837694 3.330368 2.149748 3.379323 4.921980 14 H 3.434795 3.265433 2.124908 2.925213 4.466843 15 C 3.036920 2.526020 3.013464 3.284335 3.655207 16 C 3.305763 3.168453 2.282374 2.931641 4.063999 17 C 4.762263 3.963792 3.785380 4.707630 5.616178 18 H 3.116841 2.792775 3.706886 3.601941 3.413589 19 H 3.654085 3.875603 2.613371 3.049923 4.247058 20 H 5.826378 5.007047 4.816165 5.764545 6.640732 21 H 4.752107 3.818188 3.698528 4.718095 5.704070 22 O 4.158995 3.277404 3.944734 4.470905 4.830894 23 O 4.490746 4.095097 3.041378 4.058598 5.349167 6 7 8 9 10 6 H 0.000000 7 H 4.886575 0.000000 8 H 4.272690 2.473442 0.000000 9 C 2.214890 3.537455 3.989389 0.000000 10 H 2.491628 4.222202 4.928124 1.096315 0.000000 11 H 2.582712 4.201605 4.469085 1.098470 1.750579 12 C 3.537798 2.208051 3.467925 1.560271 2.215365 13 H 4.218863 2.492807 4.287974 2.214387 2.374240 14 H 4.209106 2.551827 3.773333 2.180311 2.912066 15 C 2.953256 3.725386 4.013056 3.042410 3.006271 16 C 3.924472 2.651767 3.520052 3.350770 3.509982 17 C 4.426961 4.179943 5.532847 3.561353 3.026425 18 H 2.953887 4.443659 4.169527 3.725557 3.756304 19 H 4.646688 2.690174 3.299457 4.240275 4.533117 20 H 5.375612 5.098588 6.543324 4.598522 3.948690 21 H 4.308618 4.146080 5.652739 3.022564 2.361467 22 O 3.480955 4.597342 5.297726 3.369925 2.859329 23 O 4.805701 3.154147 4.699571 3.819243 3.676820 11 12 13 14 15 11 H 0.000000 12 C 2.177583 0.000000 13 H 2.903641 1.095696 0.000000 14 H 2.270397 1.097367 1.751013 0.000000 15 C 4.104056 3.292660 3.387969 4.373213 0.000000 16 C 4.418852 2.914917 2.862095 3.940452 1.389509 17 C 4.577685 3.455917 2.837901 4.461087 2.237980 18 H 4.697091 4.162448 4.403403 5.199239 1.079760 19 H 5.259669 3.650632 3.674756 4.566011 2.178399 20 H 5.576673 4.488020 3.753519 5.447391 3.110526 21 H 3.910142 2.942526 2.204265 3.825386 2.818567 22 O 4.396103 3.764169 3.532929 4.839521 1.386981 23 O 4.871596 3.213466 2.657153 4.187608 2.253155 16 17 18 19 20 16 C 0.000000 17 C 2.248565 0.000000 18 H 2.193974 3.190142 0.000000 19 H 1.081531 3.177904 2.600596 0.000000 20 H 3.121548 1.094654 3.916475 3.890474 0.000000 21 H 2.829964 1.100804 3.833661 3.844953 1.800486 22 O 2.262763 1.421850 2.064885 3.177920 2.070445 23 O 1.395728 1.420302 3.201647 2.062169 2.069693 21 22 23 21 H 0.000000 22 O 2.072074 0.000000 23 O 2.076260 2.276062 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 -2.161644 -0.548377 -0.848712 2 6 0 -1.341051 -1.352883 -0.079795 3 6 0 -1.099549 1.349989 0.152659 4 6 0 -2.062994 0.848532 -0.712864 5 1 0 -2.708443 -0.968190 -1.691635 6 1 0 -1.314913 -2.425312 -0.263936 7 1 0 -0.933085 2.425301 0.188135 8 1 0 -2.532800 1.493898 -1.452389 9 6 0 -1.007199 -0.921132 1.332463 10 1 0 -0.103562 -1.437781 1.676584 11 1 0 -1.817533 -1.266430 1.988789 12 6 0 -0.877259 0.627700 1.469150 13 1 0 0.091898 0.918818 1.889312 14 1 0 -1.633857 0.988658 2.177305 15 6 0 0.868863 -0.595010 -1.040361 16 6 0 0.864054 0.783165 -0.863316 17 6 0 2.370467 -0.110416 0.546747 18 1 0 0.690549 -1.097936 -1.979057 19 1 0 0.758792 1.484492 -1.679875 20 1 0 3.463275 -0.122315 0.609171 21 1 0 1.931313 -0.246564 1.546936 22 8 0 1.920698 -1.142898 -0.321209 23 8 0 1.927581 1.113393 -0.021937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8940103 0.9587943 0.9097608 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 643.5569069499 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.23D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999356 0.033876 -0.004112 -0.011080 Ang= 4.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.483769378 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0094 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 -0.003768596 0.004541331 -0.003187951 2 6 0.004584939 0.002000744 0.002448171 3 6 0.005583441 -0.005730088 0.003741654 4 6 -0.004055921 -0.003145263 -0.004494158 5 1 -0.000297650 -0.000016919 -0.000161277 6 1 -0.001057748 -0.000051602 -0.001279006 7 1 -0.000506751 -0.000287321 -0.000657644 8 1 -0.000174016 -0.000177170 -0.000133538 9 6 -0.005129314 -0.001483151 -0.002395900 10 1 -0.000448516 -0.000668739 0.000155554 11 1 -0.000067873 0.001106518 -0.000058019 12 6 -0.005271113 0.001701659 -0.002322468 13 1 -0.000009840 0.000228870 0.000557277 14 1 0.000090334 -0.000807037 -0.000340010 15 6 -0.002002613 0.001314530 -0.004462837 16 6 -0.002188439 0.001435565 -0.003481008 17 6 -0.000124085 0.000058609 0.001109131 18 1 0.006195568 0.002599199 0.003706125 19 1 0.006543263 -0.001912801 0.003404392 20 1 0.000046398 0.000060942 -0.000837528 21 1 -0.000218548 -0.000051181 -0.000338556 22 8 0.001425206 0.001937273 0.004325622 23 8 0.000851874 -0.002653967 0.004701975 ------------------------------------------------------------------- Cartesian Forces: Max 0.006543263 RMS 0.002680319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007549688 RMS 0.001569245 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04632 0.00104 0.00175 0.00285 0.00401 Eigenvalues --- 0.01307 0.01387 0.01514 0.01679 0.01960 Eigenvalues --- 0.02122 0.02727 0.03054 0.03138 0.03255 Eigenvalues --- 0.03564 0.03884 0.04004 0.04032 0.04201 Eigenvalues --- 0.04326 0.05102 0.05296 0.05584 0.06278 Eigenvalues --- 0.06766 0.07091 0.07747 0.07976 0.08749 Eigenvalues --- 0.09606 0.09728 0.10770 0.10922 0.11147 Eigenvalues --- 0.11774 0.12021 0.14770 0.15068 0.17607 Eigenvalues --- 0.21979 0.22787 0.23721 0.23867 0.25764 Eigenvalues --- 0.26954 0.27976 0.30261 0.31882 0.32471 Eigenvalues --- 0.33558 0.33881 0.33924 0.34358 0.34481 Eigenvalues --- 0.34750 0.34844 0.34937 0.35122 0.35460 Eigenvalues --- 0.35679 0.39469 0.54685 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D5 R17 1 0.67577 0.59409 0.10230 -0.10129 -0.09869 D73 D76 D2 D67 D65 1 0.09267 -0.09257 -0.08925 -0.08794 -0.08766 RFO step: Lambda0=2.091834606D-04 Lambda=-7.83173053D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.886 Iteration 1 RMS(Cart)= 0.05416038 RMS(Int)= 0.00191978 Iteration 2 RMS(Cart)= 0.00258844 RMS(Int)= 0.00078711 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00078711 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61291 0.00000 0.00000 -0.00896 -0.00916 2.60375 R2 2.65877 0.00596 0.00000 0.01359 0.01397 2.67274 R3 2.05776 -0.00006 0.00000 -0.00060 -0.00060 2.05716 R4 2.05685 0.00010 0.00000 0.00017 0.00017 2.05702 R5 2.86113 0.00070 0.00000 -0.00159 -0.00214 2.85899 R6 4.77349 -0.00755 0.00000 -0.21478 -0.21518 4.55830 R7 2.62449 0.00040 0.00000 -0.01415 -0.01358 2.61090 R8 2.05734 0.00039 0.00000 -0.00028 -0.00028 2.05706 R9 2.86857 0.00002 0.00000 -0.00634 -0.00554 2.86302 R10 4.31306 -0.00537 0.00000 0.08487 0.08487 4.39793 R11 2.05634 0.00009 0.00000 0.00044 0.00044 2.05678 R12 2.07173 0.00019 0.00000 0.00027 0.00027 2.07201 R13 2.07581 0.00022 0.00000 0.00087 0.00087 2.07668 R14 2.94849 0.00117 0.00000 -0.00095 -0.00063 2.94786 R15 2.07057 0.00007 0.00000 -0.00034 -0.00034 2.07022 R16 2.07372 0.00013 0.00000 0.00217 0.00217 2.07589 R17 2.62579 0.00293 0.00000 -0.01175 -0.01192 2.61387 R18 2.04045 -0.00014 0.00000 -0.00448 -0.00448 2.03597 R19 2.62101 0.00126 0.00000 0.00679 0.00683 2.62785 R20 2.04380 -0.00039 0.00000 -0.00573 -0.00573 2.03806 R21 2.63754 0.00222 0.00000 -0.00031 -0.00001 2.63754 R22 2.06860 -0.00002 0.00000 0.00095 0.00095 2.06955 R23 2.08022 -0.00039 0.00000 -0.00379 -0.00379 2.07643 R24 2.68691 0.00108 0.00000 0.00252 0.00208 2.68899 R25 2.68398 0.00103 0.00000 0.00427 0.00386 2.68784 A1 2.07416 -0.00027 0.00000 0.00329 0.00289 2.07706 A2 2.09921 -0.00004 0.00000 -0.00259 -0.00239 2.09682 A3 2.08602 0.00044 0.00000 -0.00443 -0.00433 2.08169 A4 2.08685 -0.00023 0.00000 0.00289 0.00276 2.08961 A5 2.07563 0.00137 0.00000 0.02116 0.01986 2.09548 A6 1.70437 -0.00098 0.00000 -0.00091 -0.00046 1.70390 A7 2.01915 0.00037 0.00000 0.00140 0.00101 2.02015 A8 1.78265 -0.00005 0.00000 -0.03259 -0.03286 1.74979 A9 1.64711 -0.00213 0.00000 -0.01991 -0.01965 1.62746 A10 2.07488 -0.00011 0.00000 0.01397 0.01289 2.08777 A11 2.06039 0.00186 0.00000 0.02695 0.02344 2.08383 A12 1.80261 -0.00201 0.00000 -0.05799 -0.05734 1.74527 A13 2.00349 0.00014 0.00000 0.01435 0.01325 2.01674 A14 1.69940 0.00120 0.00000 0.01939 0.01963 1.71903 A15 1.71318 -0.00257 0.00000 -0.05947 -0.05890 1.65428 A16 2.05703 -0.00022 0.00000 0.01012 0.01057 2.06760 A17 2.08627 0.00051 0.00000 -0.00611 -0.00624 2.08003 A18 2.10470 -0.00007 0.00000 -0.00512 -0.00544 2.09927 A19 1.91787 0.00017 0.00000 -0.00228 -0.00189 1.91598 A20 1.88075 -0.00084 0.00000 -0.00368 -0.00369 1.87707 A21 1.96400 0.00091 0.00000 0.00738 0.00671 1.97072 A22 1.84664 0.00009 0.00000 -0.00410 -0.00421 1.84243 A23 1.95160 -0.00017 0.00000 -0.00103 -0.00077 1.95083 A24 1.89772 -0.00024 0.00000 0.00294 0.00307 1.90079 A25 1.96510 0.00044 0.00000 0.00644 0.00724 1.97234 A26 1.91311 0.00039 0.00000 -0.00116 -0.00162 1.91149 A27 1.87778 -0.00083 0.00000 -0.00027 -0.00034 1.87744 A28 1.95088 0.00000 0.00000 -0.00148 -0.00155 1.94934 A29 1.90248 -0.00002 0.00000 0.00145 0.00102 1.90350 A30 1.84937 -0.00005 0.00000 -0.00564 -0.00552 1.84385 A31 1.81945 0.00033 0.00000 0.03259 0.03197 1.85142 A32 1.61718 -0.00303 0.00000 -0.08117 -0.08083 1.53635 A33 1.92599 -0.00142 0.00000 -0.04112 -0.04078 1.88521 A34 2.17995 0.00178 0.00000 0.04249 0.04213 2.22209 A35 1.90536 -0.00010 0.00000 0.00118 0.00133 1.90670 A36 1.97361 0.00124 0.00000 0.01882 0.01486 1.98847 A37 1.88180 0.00102 0.00000 -0.01085 -0.01076 1.87104 A38 1.66223 -0.00349 0.00000 -0.08771 -0.08584 1.57639 A39 1.90547 -0.00164 0.00000 -0.01561 -0.01536 1.89011 A40 2.14994 0.00177 0.00000 0.05882 0.05612 2.20606 A41 1.88477 0.00007 0.00000 0.01094 0.01006 1.89483 A42 1.95613 0.00137 0.00000 0.02150 0.01755 1.97369 A43 1.92315 0.00038 0.00000 0.00380 0.00379 1.92694 A44 1.92060 -0.00030 0.00000 0.00144 0.00162 1.92222 A45 1.92144 -0.00019 0.00000 0.00044 0.00069 1.92213 A46 1.91627 -0.00062 0.00000 -0.00598 -0.00580 1.91047 A47 1.92407 -0.00067 0.00000 -0.00911 -0.00901 1.91505 A48 1.85734 0.00141 0.00000 0.00946 0.00873 1.86607 A49 1.84373 -0.00017 0.00000 0.00356 0.00306 1.84679 A50 1.84950 -0.00068 0.00000 -0.00035 -0.00024 1.84926 D1 -3.00578 0.00016 0.00000 0.00824 0.00811 -2.99767 D2 0.62456 -0.00334 0.00000 -0.04932 -0.04939 0.57517 D3 -1.10909 -0.00061 0.00000 -0.03040 -0.03055 -1.13964 D4 -0.09788 0.00084 0.00000 -0.01038 -0.01029 -0.10817 D5 -2.75072 -0.00266 0.00000 -0.06794 -0.06779 -2.81851 D6 1.79881 0.00008 0.00000 -0.04902 -0.04895 1.74986 D7 0.04645 -0.00038 0.00000 -0.01927 -0.01882 0.02763 D8 2.90802 0.00048 0.00000 -0.02439 -0.02397 2.88405 D9 -2.86324 -0.00099 0.00000 -0.00103 -0.00084 -2.86408 D10 -0.00168 -0.00013 0.00000 -0.00615 -0.00599 -0.00767 D11 -2.79245 0.00228 0.00000 0.05523 0.05526 -2.73720 D12 1.48652 0.00255 0.00000 0.06328 0.06320 1.54972 D13 -0.60547 0.00286 0.00000 0.05758 0.05776 -0.54771 D14 0.81946 -0.00091 0.00000 -0.00029 -0.00026 0.81920 D15 -1.18475 -0.00064 0.00000 0.00776 0.00768 -1.17707 D16 3.00644 -0.00033 0.00000 0.00207 0.00224 3.00869 D17 -1.02555 0.00018 0.00000 0.04663 0.04667 -0.97888 D18 -3.02976 0.00045 0.00000 0.05467 0.05462 -2.97515 D19 1.16143 0.00075 0.00000 0.04898 0.04917 1.21060 D20 0.97248 0.00089 0.00000 0.01367 0.01317 0.98566 D21 -1.24526 -0.00001 0.00000 -0.01091 -0.01032 -1.25558 D22 3.01623 0.00028 0.00000 0.01333 0.01198 3.02821 D23 3.11155 0.00030 0.00000 0.00676 0.00660 3.11815 D24 0.89381 -0.00060 0.00000 -0.01781 -0.01689 0.87691 D25 -1.12789 -0.00031 0.00000 0.00643 0.00541 -1.12248 D26 -1.12157 0.00007 0.00000 -0.00385 -0.00320 -1.12477 D27 2.94387 -0.00083 0.00000 -0.02842 -0.02670 2.91717 D28 0.92218 -0.00054 0.00000 -0.00418 -0.00439 0.91778 D29 3.02421 0.00009 0.00000 -0.03202 -0.03210 2.99211 D30 0.16574 -0.00088 0.00000 -0.02671 -0.02679 0.13894 D31 -0.69718 0.00357 0.00000 0.07318 0.07370 -0.62347 D32 2.72753 0.00261 0.00000 0.07849 0.07901 2.80654 D33 1.16888 -0.00003 0.00000 -0.02389 -0.02379 1.14509 D34 -1.68959 -0.00099 0.00000 -0.01858 -0.01849 -1.70808 D35 0.64431 -0.00297 0.00000 -0.05718 -0.05777 0.58653 D36 2.82753 -0.00235 0.00000 -0.05531 -0.05574 2.77179 D37 -1.45228 -0.00266 0.00000 -0.06271 -0.06325 -1.51553 D38 -3.05401 0.00027 0.00000 0.04348 0.04357 -3.01044 D39 -0.87079 0.00089 0.00000 0.04535 0.04560 -0.82519 D40 1.13258 0.00058 0.00000 0.03795 0.03809 1.17067 D41 -1.27274 0.00036 0.00000 0.03897 0.03882 -1.23392 D42 0.91049 0.00098 0.00000 0.04084 0.04085 0.95133 D43 2.91386 0.00067 0.00000 0.03344 0.03334 2.94719 D44 -0.99382 -0.00045 0.00000 0.01388 0.01229 -0.98153 D45 1.22897 0.00023 0.00000 0.03368 0.03277 1.26174 D46 -3.03726 -0.00021 0.00000 0.01532 0.01434 -3.02292 D47 -3.12432 -0.00015 0.00000 0.00937 0.00897 -3.11536 D48 -0.90154 0.00053 0.00000 0.02917 0.02945 -0.87209 D49 1.11542 0.00008 0.00000 0.01081 0.01102 1.12644 D50 1.12614 -0.00001 0.00000 0.00303 0.00400 1.13014 D51 -2.93426 0.00067 0.00000 0.02283 0.02448 -2.90978 D52 -0.91730 0.00023 0.00000 0.00447 0.00605 -0.91125 D53 -0.01118 0.00007 0.00000 -0.00494 -0.00533 -0.01650 D54 -2.17364 -0.00079 0.00000 -0.00716 -0.00751 -2.18115 D55 2.07111 -0.00071 0.00000 -0.00026 -0.00048 2.07063 D56 2.15731 0.00085 0.00000 -0.00310 -0.00328 2.15403 D57 -0.00515 0.00000 0.00000 -0.00532 -0.00546 -0.01061 D58 -2.04360 0.00008 0.00000 0.00158 0.00158 -2.04202 D59 -2.09331 0.00072 0.00000 -0.00689 -0.00698 -2.10029 D60 2.02741 -0.00014 0.00000 -0.00911 -0.00916 2.01825 D61 -0.01103 -0.00006 0.00000 -0.00222 -0.00212 -0.01315 D62 0.00215 0.00001 0.00000 -0.00616 -0.00608 -0.00392 D63 -1.89944 0.00280 0.00000 0.08525 0.08697 -1.81247 D64 2.05898 -0.00134 0.00000 -0.02455 -0.02462 2.03436 D65 1.81065 -0.00289 0.00000 -0.06743 -0.06825 1.74241 D66 -0.09094 -0.00010 0.00000 0.02398 0.02480 -0.06614 D67 -2.41570 -0.00424 0.00000 -0.08582 -0.08679 -2.50249 D68 -2.05583 0.00153 0.00000 0.02373 0.02381 -2.03202 D69 2.32577 0.00432 0.00000 0.11514 0.11685 2.44262 D70 0.00100 0.00018 0.00000 0.00534 0.00526 0.00627 D71 -1.75878 -0.00052 0.00000 -0.05512 -0.05456 -1.81335 D72 0.23101 -0.00095 0.00000 -0.03785 -0.03789 0.19311 D73 2.74017 0.00322 0.00000 0.05341 0.05398 2.79415 D74 1.80832 0.00107 0.00000 0.01463 0.01444 1.82276 D75 -0.23324 0.00071 0.00000 0.02991 0.02999 -0.20325 D76 -2.65616 -0.00322 0.00000 -0.08630 -0.08561 -2.74177 D77 -2.45306 0.00056 0.00000 0.04858 0.04877 -2.40429 D78 1.71047 0.00067 0.00000 0.04679 0.04677 1.75724 D79 -0.37170 0.00099 0.00000 0.05541 0.05563 -0.31606 D80 2.45445 -0.00065 0.00000 -0.04574 -0.04581 2.40863 D81 -1.70344 -0.00073 0.00000 -0.04668 -0.04653 -1.74997 D82 0.37363 -0.00101 0.00000 -0.05322 -0.05328 0.32035 Item Value Threshold Converged? Maximum Force 0.007550 0.000450 NO RMS Force 0.001569 0.000300 NO Maximum Displacement 0.218081 0.001800 NO RMS Displacement 0.056053 0.001200 NO Predicted change in Energy=-4.629268D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.549176 1.559924 -0.003197 2 6 0 -2.485436 2.193725 0.784315 3 6 0 -2.463727 -0.546218 0.703759 4 6 0 -1.523252 0.146155 -0.034502 5 1 0 -1.004054 2.119208 -0.761547 6 1 0 -2.606329 3.273362 0.716033 7 1 0 -2.552510 -1.624739 0.586053 8 1 0 -0.964165 -0.356999 -0.821190 9 6 0 -2.934335 1.563070 2.084189 10 1 0 -3.923392 1.947119 2.360768 11 1 0 -2.252364 1.909278 2.873306 12 6 0 -2.909765 0.003866 2.043095 13 1 0 -3.882894 -0.423522 2.308632 14 1 0 -2.207254 -0.364044 2.803261 15 6 0 -4.452075 1.465150 -0.407315 16 6 0 -4.402325 0.082899 -0.419761 17 6 0 -6.061716 0.712027 0.963395 18 1 0 -4.173010 2.135932 -1.202888 19 1 0 -4.127084 -0.540077 -1.256003 20 1 0 -7.154590 0.679388 0.900667 21 1 0 -5.738156 0.714585 2.013471 22 8 0 -5.568301 1.877178 0.312429 23 8 0 -5.499128 -0.407667 0.290460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377847 0.000000 3 C 2.402504 2.741213 0.000000 4 C 1.414353 2.405993 1.381630 0.000000 5 H 1.088601 2.142367 3.373761 2.165895 0.000000 6 H 2.137927 1.088528 3.822261 3.393491 2.466293 7 H 3.390572 3.824197 1.088552 2.140216 4.269764 8 H 2.164705 3.376109 2.147082 1.088403 2.477246 9 C 2.505166 1.512914 2.564402 2.913358 3.483316 10 H 3.372707 2.147961 3.330620 3.839461 4.277967 11 H 2.981742 2.121111 3.283454 3.477866 3.848961 12 C 2.908578 2.561262 1.515046 2.501814 3.996551 13 H 3.837298 3.335628 2.145859 3.373829 4.917235 14 H 3.465679 3.270430 2.122940 2.963286 4.508003 15 C 2.932425 2.412151 3.038687 3.233689 3.527339 16 C 3.239689 3.095133 2.327283 2.905423 3.976382 17 C 4.692148 3.875214 3.820487 4.681204 5.525897 18 H 2.942032 2.607724 3.708218 3.513625 3.199586 19 H 3.553187 3.785707 2.570498 2.956843 4.131537 20 H 5.745692 4.909964 4.852327 5.733310 6.531855 21 H 4.725367 3.778738 3.745244 4.720457 5.664399 22 O 4.043963 3.134795 3.957824 4.413527 4.695142 23 O 4.422643 4.011667 3.066541 4.027394 5.262842 6 7 8 9 10 6 H 0.000000 7 H 4.900122 0.000000 8 H 4.270747 2.471910 0.000000 9 C 2.214619 3.542927 4.001183 0.000000 10 H 2.489725 4.217476 4.918419 1.096460 0.000000 11 H 2.576789 4.220295 4.521589 1.098931 1.748274 12 C 3.541578 2.214263 3.481338 1.559939 2.214630 13 H 4.222907 2.485986 4.280093 2.212846 2.371560 14 H 4.212660 2.573823 3.831706 2.181623 2.912456 15 C 2.817502 3.760658 3.956897 2.919027 2.859036 16 C 3.833365 2.710997 3.489355 3.258170 3.381721 17 C 4.308286 4.232894 5.505687 3.429427 2.837347 18 H 2.725894 4.468667 4.081310 3.559124 3.577374 19 H 4.554552 2.654986 3.197911 4.123441 4.394163 20 H 5.239224 5.156270 6.508475 4.471261 3.765591 21 H 4.247238 4.202178 5.654607 2.930246 2.221064 22 O 3.299320 4.629610 5.241632 3.189918 2.627986 23 O 4.700997 3.201749 4.669499 3.698572 3.509151 11 12 13 14 15 11 H 0.000000 12 C 2.179913 0.000000 13 H 2.901628 1.095514 0.000000 14 H 2.274849 1.098513 1.748132 0.000000 15 C 3.974727 3.243236 3.356698 4.323537 0.000000 16 C 4.336160 2.880910 2.823190 3.925044 1.383202 17 C 4.426323 3.406177 2.801143 4.404533 2.244323 18 H 4.511719 4.083859 4.354968 5.115009 1.077387 19 H 5.154135 3.558341 3.574890 4.493814 2.201551 20 H 5.425473 4.447472 3.728642 5.402290 3.103518 21 H 3.783828 2.916469 2.196452 3.775510 2.842104 22 O 4.189816 3.684062 3.481184 4.745941 1.390597 23 O 4.751927 3.153711 2.585630 4.141558 2.256248 16 17 18 19 20 16 C 0.000000 17 C 2.250001 0.000000 18 H 2.209257 3.207413 0.000000 19 H 1.078497 3.199421 2.676930 0.000000 20 H 3.110352 1.095159 3.928903 3.912047 0.000000 21 H 2.846768 1.098798 3.849009 3.854761 1.801626 22 O 2.261645 1.422952 2.076049 3.221833 2.072929 23 O 1.395724 1.422344 3.233972 2.071614 2.072341 21 22 23 21 H 0.000000 22 O 2.067369 0.000000 23 O 2.070109 2.285997 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 -2.117609 -0.658746 -0.772614 2 6 0 -1.252576 -1.370202 0.029889 3 6 0 -1.173135 1.368852 0.104221 4 6 0 -2.091914 0.754568 -0.724876 5 1 0 -2.636107 -1.154326 -1.591523 6 1 0 -1.165874 -2.448328 -0.092666 7 1 0 -1.039666 2.447991 0.053338 8 1 0 -2.585314 1.321135 -1.512391 9 6 0 -0.859688 -0.829356 1.387104 10 1 0 0.097106 -1.265678 1.697572 11 1 0 -1.599019 -1.191788 2.114897 12 6 0 -0.826950 0.729551 1.433436 13 1 0 0.143135 1.104065 1.778148 14 1 0 -1.559950 1.082013 2.171822 15 6 0 0.805685 -0.653575 -1.003785 16 6 0 0.805383 0.728174 -0.940407 17 6 0 2.356656 -0.039002 0.497473 18 1 0 0.550900 -1.268587 -1.850902 19 1 0 0.602306 1.406104 -1.754242 20 1 0 3.451796 -0.044984 0.499391 21 1 0 1.971481 -0.086605 1.525448 22 8 0 1.862073 -1.146957 -0.245906 23 8 0 1.874688 1.136633 -0.141786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8947230 0.9947978 0.9365075 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.0822539026 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.12D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999197 0.036136 -0.013225 -0.011191 Ang= 4.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488138876 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0093 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 -0.000034102 0.000207109 -0.002136724 2 6 0.002418145 0.000911056 0.002575848 3 6 0.004266337 -0.000867129 0.003344256 4 6 -0.002058596 -0.000366946 -0.003783499 5 1 0.000435716 0.000041158 0.000341521 6 1 -0.000457275 0.000027179 -0.000718522 7 1 -0.000038449 -0.000119851 -0.000318352 8 1 0.000465318 -0.000191086 0.000406630 9 6 -0.001439085 -0.000597777 0.000102498 10 1 0.000352244 -0.000221182 -0.000184169 11 1 -0.000115022 0.000329825 0.000114997 12 6 -0.002223351 0.000129244 -0.000112315 13 1 0.000096976 0.000089209 0.000320158 14 1 0.000105966 -0.000234442 -0.000147283 15 6 -0.003039057 0.000404397 -0.003406879 16 6 -0.004697396 0.000741398 -0.003602617 17 6 0.000455022 -0.000370659 0.001098043 18 1 0.002308051 0.000441836 0.001434080 19 1 0.003342368 -0.000267673 0.001561079 20 1 0.000031041 0.000073325 -0.000779408 21 1 -0.001304545 -0.000162170 0.000756472 22 8 0.000729582 0.000803406 0.001259382 23 8 0.000400111 -0.000800227 0.001874806 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697396 RMS 0.001549572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001696459 RMS 0.000552594 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04749 0.00103 0.00176 0.00383 0.00589 Eigenvalues --- 0.01315 0.01386 0.01510 0.01723 0.01990 Eigenvalues --- 0.02109 0.02745 0.02942 0.03133 0.03279 Eigenvalues --- 0.03535 0.03839 0.03981 0.04023 0.04249 Eigenvalues --- 0.04286 0.05063 0.05212 0.05655 0.06272 Eigenvalues --- 0.06762 0.07068 0.07729 0.07895 0.08756 Eigenvalues --- 0.09602 0.09750 0.10757 0.10915 0.11141 Eigenvalues --- 0.11713 0.12013 0.14700 0.14939 0.17563 Eigenvalues --- 0.21936 0.22758 0.23676 0.23843 0.25851 Eigenvalues --- 0.27025 0.27996 0.30239 0.31883 0.32527 Eigenvalues --- 0.33558 0.33882 0.33924 0.34359 0.34484 Eigenvalues --- 0.34750 0.34843 0.34933 0.35120 0.35460 Eigenvalues --- 0.35679 0.39540 0.54630 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D5 D69 1 0.68892 0.54480 0.11271 -0.10853 0.10755 D76 R17 D67 D65 D63 1 -0.10210 -0.10177 -0.10111 -0.09885 0.09761 RFO step: Lambda0=1.374837627D-04 Lambda=-1.23786389D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03599526 RMS(Int)= 0.00122009 Iteration 2 RMS(Cart)= 0.00152626 RMS(Int)= 0.00024170 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00024169 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60375 0.00150 0.00000 0.01060 0.01070 2.61445 R2 2.67274 0.00069 0.00000 -0.00673 -0.00653 2.66621 R3 2.05716 0.00000 0.00000 -0.00031 -0.00031 2.05685 R4 2.05702 0.00012 0.00000 0.00060 0.00060 2.05762 R5 2.85899 0.00078 0.00000 0.00091 0.00082 2.85981 R6 4.55830 0.00037 0.00000 -0.12392 -0.12393 4.43437 R7 2.61090 0.00081 0.00000 0.00345 0.00355 2.61445 R8 2.05706 0.00016 0.00000 0.00059 0.00059 2.05766 R9 2.86302 0.00055 0.00000 0.00043 0.00044 2.86346 R10 4.39793 0.00117 0.00000 -0.01669 -0.01673 4.38120 R11 2.05678 0.00003 0.00000 0.00001 0.00001 2.05679 R12 2.07201 -0.00044 0.00000 -0.00169 -0.00169 2.07032 R13 2.07668 0.00011 0.00000 0.00041 0.00041 2.07708 R14 2.94786 0.00011 0.00000 -0.00188 -0.00199 2.94586 R15 2.07022 -0.00004 0.00000 -0.00018 -0.00018 2.07004 R16 2.07589 0.00004 0.00000 0.00084 0.00084 2.07673 R17 2.61387 0.00081 0.00000 0.00027 0.00025 2.61412 R18 2.03597 -0.00019 0.00000 -0.00111 -0.00111 2.03485 R19 2.62785 0.00085 0.00000 0.00290 0.00282 2.63067 R20 2.03806 -0.00020 0.00000 -0.00183 -0.00183 2.03623 R21 2.63754 0.00127 0.00000 -0.00386 -0.00374 2.63380 R22 2.06955 0.00001 0.00000 0.00288 0.00288 2.07243 R23 2.07643 0.00034 0.00000 -0.00072 -0.00072 2.07570 R24 2.68899 0.00109 0.00000 0.00337 0.00327 2.69226 R25 2.68784 0.00050 0.00000 0.00147 0.00147 2.68931 A1 2.07706 -0.00037 0.00000 -0.00451 -0.00451 2.07255 A2 2.09682 0.00020 0.00000 0.00098 0.00099 2.09781 A3 2.08169 0.00025 0.00000 0.00423 0.00423 2.08592 A4 2.08961 -0.00028 0.00000 -0.00494 -0.00484 2.08477 A5 2.09548 0.00055 0.00000 0.00635 0.00627 2.10175 A6 1.70390 -0.00029 0.00000 0.00640 0.00627 1.71017 A7 2.02015 0.00006 0.00000 0.00010 0.00005 2.02020 A8 1.74979 -0.00030 0.00000 -0.01171 -0.01172 1.73807 A9 1.62746 -0.00018 0.00000 0.00187 0.00197 1.62943 A10 2.08777 -0.00047 0.00000 -0.00406 -0.00398 2.08379 A11 2.08383 0.00106 0.00000 0.00939 0.00921 2.09304 A12 1.74527 -0.00072 0.00000 -0.02658 -0.02659 1.71868 A13 2.01674 -0.00017 0.00000 0.00363 0.00350 2.02025 A14 1.71903 0.00021 0.00000 0.01396 0.01393 1.73296 A15 1.65428 -0.00038 0.00000 -0.00578 -0.00565 1.64863 A16 2.06760 -0.00015 0.00000 0.00160 0.00149 2.06908 A17 2.08003 0.00028 0.00000 0.00516 0.00507 2.08510 A18 2.09927 0.00009 0.00000 0.00043 0.00028 2.09955 A19 1.91598 -0.00006 0.00000 -0.00502 -0.00503 1.91094 A20 1.87707 -0.00014 0.00000 0.00329 0.00328 1.88035 A21 1.97072 0.00018 0.00000 -0.00115 -0.00115 1.96956 A22 1.84243 -0.00002 0.00000 -0.00157 -0.00157 1.84087 A23 1.95083 0.00010 0.00000 -0.00066 -0.00069 1.95014 A24 1.90079 -0.00008 0.00000 0.00542 0.00543 1.90622 A25 1.97234 -0.00019 0.00000 -0.00106 -0.00094 1.97139 A26 1.91149 0.00030 0.00000 0.00030 0.00026 1.91176 A27 1.87744 -0.00020 0.00000 0.00089 0.00085 1.87830 A28 1.94934 0.00014 0.00000 -0.00004 -0.00013 1.94921 A29 1.90350 0.00002 0.00000 0.00113 0.00115 1.90465 A30 1.84385 -0.00008 0.00000 -0.00117 -0.00116 1.84270 A31 1.85142 -0.00029 0.00000 0.00791 0.00783 1.85925 A32 1.53635 -0.00109 0.00000 -0.02659 -0.02664 1.50971 A33 1.88521 0.00023 0.00000 -0.00436 -0.00399 1.88121 A34 2.22209 0.00057 0.00000 0.00797 0.00804 2.23013 A35 1.90670 -0.00019 0.00000 -0.00164 -0.00206 1.90463 A36 1.98847 0.00040 0.00000 0.00825 0.00826 1.99673 A37 1.87104 0.00015 0.00000 0.00031 0.00032 1.87136 A38 1.57639 -0.00157 0.00000 -0.04668 -0.04644 1.52994 A39 1.89011 0.00000 0.00000 -0.00129 -0.00109 1.88902 A40 2.20606 0.00053 0.00000 0.01645 0.01591 2.22197 A41 1.89483 -0.00008 0.00000 0.00663 0.00617 1.90100 A42 1.97369 0.00057 0.00000 0.01023 0.00979 1.98347 A43 1.92694 -0.00035 0.00000 -0.00507 -0.00509 1.92185 A44 1.92222 -0.00021 0.00000 -0.00434 -0.00406 1.91816 A45 1.92213 -0.00012 0.00000 -0.00478 -0.00444 1.91769 A46 1.91047 0.00058 0.00000 0.00551 0.00582 1.91628 A47 1.91505 0.00040 0.00000 0.00366 0.00389 1.91894 A48 1.86607 -0.00029 0.00000 0.00544 0.00421 1.87028 A49 1.84679 0.00042 0.00000 0.01353 0.01184 1.85863 A50 1.84926 0.00033 0.00000 0.01037 0.00910 1.85837 D1 -2.99767 0.00016 0.00000 0.00720 0.00716 -2.99051 D2 0.57517 -0.00073 0.00000 0.00323 0.00325 0.57842 D3 -1.13964 -0.00047 0.00000 -0.00423 -0.00431 -1.14396 D4 -0.10817 0.00056 0.00000 0.01094 0.01096 -0.09722 D5 -2.81851 -0.00033 0.00000 0.00697 0.00704 -2.81147 D6 1.74986 -0.00007 0.00000 -0.00049 -0.00052 1.74934 D7 0.02763 -0.00043 0.00000 -0.01797 -0.01793 0.00970 D8 2.88405 0.00042 0.00000 0.00963 0.00976 2.89380 D9 -2.86408 -0.00082 0.00000 -0.02122 -0.02124 -2.88532 D10 -0.00767 0.00003 0.00000 0.00638 0.00645 -0.00122 D11 -2.73720 0.00049 0.00000 0.01300 0.01300 -2.72419 D12 1.54972 0.00062 0.00000 0.01565 0.01566 1.56538 D13 -0.54771 0.00071 0.00000 0.00738 0.00737 -0.54034 D14 0.81920 -0.00028 0.00000 0.01046 0.01047 0.82967 D15 -1.17707 -0.00015 0.00000 0.01311 0.01312 -1.16394 D16 3.00869 -0.00005 0.00000 0.00485 0.00483 3.01352 D17 -0.97888 0.00014 0.00000 0.02265 0.02261 -0.95627 D18 -2.97515 0.00027 0.00000 0.02530 0.02527 -2.94988 D19 1.21060 0.00036 0.00000 0.01703 0.01698 1.22758 D20 0.98566 0.00051 0.00000 -0.00669 -0.00665 0.97901 D21 -1.25558 0.00033 0.00000 -0.00752 -0.00754 -1.26313 D22 3.02821 0.00025 0.00000 -0.00667 -0.00701 3.02120 D23 3.11815 0.00004 0.00000 -0.01317 -0.01307 3.10508 D24 0.87691 -0.00013 0.00000 -0.01400 -0.01397 0.86294 D25 -1.12248 -0.00021 0.00000 -0.01315 -0.01343 -1.13591 D26 -1.12477 0.00002 0.00000 -0.01445 -0.01437 -1.13915 D27 2.91717 -0.00016 0.00000 -0.01529 -0.01527 2.90190 D28 0.91778 -0.00023 0.00000 -0.01444 -0.01473 0.90305 D29 2.99211 0.00023 0.00000 -0.00113 -0.00100 2.99112 D30 0.13894 -0.00065 0.00000 -0.02985 -0.02973 0.10921 D31 -0.62347 0.00117 0.00000 0.02084 0.02093 -0.60255 D32 2.80654 0.00029 0.00000 -0.00788 -0.00781 2.79873 D33 1.14509 0.00060 0.00000 0.00053 0.00052 1.14562 D34 -1.70808 -0.00029 0.00000 -0.02818 -0.02821 -1.73629 D35 0.58653 -0.00089 0.00000 -0.00866 -0.00865 0.57788 D36 2.77179 -0.00061 0.00000 -0.00926 -0.00931 2.76248 D37 -1.51553 -0.00067 0.00000 -0.01002 -0.01009 -1.52562 D38 -3.01044 -0.00008 0.00000 0.01034 0.01045 -2.99999 D39 -0.82519 0.00019 0.00000 0.00973 0.00979 -0.81539 D40 1.17067 0.00014 0.00000 0.00897 0.00902 1.17969 D41 -1.23392 -0.00007 0.00000 0.02378 0.02390 -1.21002 D42 0.95133 0.00021 0.00000 0.02317 0.02324 0.97458 D43 2.94719 0.00016 0.00000 0.02242 0.02247 2.96966 D44 -0.98153 -0.00059 0.00000 -0.01598 -0.01616 -0.99769 D45 1.26174 -0.00061 0.00000 -0.01686 -0.01679 1.24495 D46 -3.02292 -0.00058 0.00000 -0.02325 -0.02300 -3.04592 D47 -3.11536 0.00004 0.00000 -0.00827 -0.00839 -3.12375 D48 -0.87209 0.00003 0.00000 -0.00915 -0.00902 -0.88111 D49 1.12644 0.00006 0.00000 -0.01555 -0.01523 1.11121 D50 1.13014 0.00026 0.00000 -0.01314 -0.01313 1.11701 D51 -2.90978 0.00025 0.00000 -0.01402 -0.01376 -2.92354 D52 -0.91125 0.00028 0.00000 -0.02042 -0.01997 -0.93122 D53 -0.01650 0.00012 0.00000 -0.00423 -0.00423 -0.02074 D54 -2.18115 -0.00024 0.00000 -0.00377 -0.00376 -2.18490 D55 2.07063 -0.00024 0.00000 -0.00301 -0.00297 2.06766 D56 2.15403 0.00026 0.00000 -0.01233 -0.01235 2.14168 D57 -0.01061 -0.00010 0.00000 -0.01188 -0.01188 -0.02249 D58 -2.04202 -0.00009 0.00000 -0.01111 -0.01109 -2.05312 D59 -2.10029 0.00024 0.00000 -0.01131 -0.01133 -2.11162 D60 2.01825 -0.00012 0.00000 -0.01085 -0.01085 2.00740 D61 -0.01315 -0.00011 0.00000 -0.01009 -0.01007 -0.02323 D62 -0.00392 -0.00002 0.00000 0.01296 0.01305 0.00912 D63 -1.81247 0.00170 0.00000 0.06698 0.06732 -1.74514 D64 2.03436 0.00002 0.00000 0.01503 0.01513 2.04950 D65 1.74241 -0.00146 0.00000 -0.01243 -0.01252 1.72989 D66 -0.06614 0.00026 0.00000 0.04160 0.04176 -0.02438 D67 -2.50249 -0.00142 0.00000 -0.01035 -0.01043 -2.51292 D68 -2.03202 -0.00004 0.00000 0.01466 0.01458 -2.01744 D69 2.44262 0.00167 0.00000 0.06869 0.06886 2.51148 D70 0.00627 0.00000 0.00000 0.01674 0.01667 0.02294 D71 -1.81335 0.00001 0.00000 -0.07416 -0.07416 -1.88751 D72 0.19311 -0.00030 0.00000 -0.06802 -0.06814 0.12497 D73 2.79415 0.00101 0.00000 -0.04441 -0.04449 2.74967 D74 1.82276 0.00040 0.00000 0.04485 0.04490 1.86766 D75 -0.20325 0.00027 0.00000 0.04164 0.04181 -0.16143 D76 -2.74177 -0.00119 0.00000 -0.00574 -0.00552 -2.74729 D77 -2.40429 0.00094 0.00000 0.09851 0.09874 -2.30555 D78 1.75724 0.00113 0.00000 0.10402 0.10392 1.86115 D79 -0.31606 0.00050 0.00000 0.09358 0.09364 -0.22243 D80 2.40863 -0.00103 0.00000 -0.08896 -0.08910 2.31954 D81 -1.74997 -0.00129 0.00000 -0.09600 -0.09578 -1.84575 D82 0.32035 -0.00053 0.00000 -0.08432 -0.08423 0.23612 Item Value Threshold Converged? Maximum Force 0.001696 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.231655 0.001800 NO RMS Displacement 0.035992 0.001200 NO Predicted change in Energy=-6.196606D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563274 1.549486 -0.033009 2 6 0 -2.497302 2.182842 0.767334 3 6 0 -2.456086 -0.553762 0.708454 4 6 0 -1.537207 0.139077 -0.059487 5 1 0 -1.025408 2.110130 -0.795295 6 1 0 -2.624034 3.261599 0.691139 7 1 0 -2.543693 -1.632914 0.592774 8 1 0 -0.980247 -0.371524 -0.842886 9 6 0 -2.932714 1.560553 2.076298 10 1 0 -3.925273 1.936733 2.347554 11 1 0 -2.256071 1.925350 2.861917 12 6 0 -2.893727 0.002408 2.048309 13 1 0 -3.860054 -0.431668 2.327115 14 1 0 -2.180864 -0.353636 2.805125 15 6 0 -4.427917 1.481543 -0.367252 16 6 0 -4.386577 0.099149 -0.396997 17 6 0 -6.085452 0.711098 0.956613 18 1 0 -4.139385 2.167010 -1.145956 19 1 0 -4.076219 -0.527486 -1.216796 20 1 0 -7.170375 0.692302 0.797536 21 1 0 -5.860742 0.683243 2.031437 22 8 0 -5.530795 1.888980 0.378113 23 8 0 -5.481619 -0.400914 0.305388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383509 0.000000 3 C 2.402193 2.737548 0.000000 4 C 1.410899 2.404661 1.383509 0.000000 5 H 1.088440 2.147922 3.377043 2.165272 0.000000 6 H 2.140312 1.088844 3.819095 3.390395 2.467990 7 H 3.388288 3.820029 1.088865 2.139722 4.271101 8 H 2.164740 3.379208 2.148945 1.088407 2.482521 9 C 2.514889 1.513345 2.562909 2.920550 3.490830 10 H 3.375808 2.144007 3.323812 3.837743 4.279811 11 H 3.000307 2.124094 3.289894 3.498877 3.863143 12 C 2.914694 2.559755 1.515278 2.510304 4.002398 13 H 3.843222 3.335517 2.146182 3.378940 4.923962 14 H 3.472506 3.269014 2.124106 2.977090 4.513120 15 C 2.884877 2.346568 3.031127 3.202053 3.486461 16 C 3.194841 3.044143 2.318429 2.869568 3.937022 17 C 4.704502 3.882870 3.851462 4.695339 5.534484 18 H 2.873384 2.521381 3.697963 3.473364 3.134175 19 H 3.468437 3.711554 2.516368 2.868842 4.054889 20 H 5.732726 4.905123 4.877001 5.724782 6.504457 21 H 4.845673 3.893518 3.856443 4.833326 5.779868 22 O 4.003186 3.072447 3.940806 4.382055 4.660934 23 O 4.389989 3.974335 3.056089 3.997888 5.232080 6 7 8 9 10 6 H 0.000000 7 H 4.896161 0.000000 8 H 4.272569 2.469127 0.000000 9 C 2.215289 3.542656 4.008326 0.000000 10 H 2.488413 4.210748 4.917330 1.095566 0.000000 11 H 2.575507 4.230009 4.541907 1.099145 1.746693 12 C 3.540758 2.217066 3.487153 1.558884 2.212521 13 H 4.224261 2.486712 4.283201 2.211745 2.369387 14 H 4.211326 2.581219 3.840545 2.181877 2.915155 15 C 2.746413 3.764545 3.942906 2.865800 2.798217 16 C 3.780435 2.715863 3.467482 3.219722 3.334977 17 C 4.307777 4.262726 5.520270 3.451815 2.846624 18 H 2.620941 4.473124 4.064007 3.493818 3.507631 19 H 4.483996 2.616324 3.122367 4.063493 4.335867 20 H 5.223200 5.182156 6.491563 4.510750 3.805502 21 H 4.349781 4.293850 5.761380 3.056965 2.327489 22 O 3.229756 4.623051 5.225725 3.121173 2.541392 23 O 4.661394 3.198723 4.645616 3.671565 3.472354 11 12 13 14 15 11 H 0.000000 12 C 2.183178 0.000000 13 H 2.900743 1.095420 0.000000 14 H 2.280934 1.098959 1.747645 0.000000 15 C 3.916812 3.221260 3.352978 4.298966 0.000000 16 C 4.300534 2.866615 2.824850 3.914559 1.383332 17 C 4.446207 3.446905 2.852470 4.449322 2.256907 18 H 4.434898 4.054688 4.346650 5.079419 1.076798 19 H 5.095610 3.512831 3.551790 4.449544 2.209437 20 H 5.471057 4.508892 3.815907 5.479017 3.082322 21 H 3.902074 3.044175 2.309373 3.900669 2.905853 22 O 4.110283 3.647306 3.460548 4.705503 1.392090 23 O 4.727738 3.146050 2.591871 4.140761 2.259730 16 17 18 19 20 16 C 0.000000 17 C 2.256750 0.000000 18 H 2.213164 3.213666 0.000000 19 H 1.077526 3.208553 2.696167 0.000000 20 H 3.086789 1.096684 3.890864 3.888343 0.000000 21 H 2.900279 1.098416 3.906464 3.898898 1.799370 22 O 2.261311 1.424680 2.082332 3.240190 2.072722 23 O 1.393745 1.423123 3.240713 2.075623 2.071045 21 22 23 21 H 0.000000 22 O 2.072715 0.000000 23 O 2.073252 2.291576 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 -2.103823 -0.669288 -0.766901 2 6 0 -1.222138 -1.367971 0.038438 3 6 0 -1.185500 1.368297 0.113702 4 6 0 -2.089922 0.740903 -0.724448 5 1 0 -2.624315 -1.176235 -1.577329 6 1 0 -1.122047 -2.445049 -0.085929 7 1 0 -1.063427 2.448722 0.055342 8 1 0 -2.599109 1.305063 -1.503603 9 6 0 -0.825311 -0.822911 1.393300 10 1 0 0.144206 -1.240951 1.685780 11 1 0 -1.544243 -1.205147 2.131644 12 6 0 -0.820184 0.735234 1.441045 13 1 0 0.145117 1.126555 1.780170 14 1 0 -1.554236 1.075142 2.184914 15 6 0 0.773144 -0.669945 -0.980379 16 6 0 0.771158 0.712886 -0.943197 17 6 0 2.393995 -0.013810 0.446490 18 1 0 0.498926 -1.308088 -1.803223 19 1 0 0.512988 1.387366 -1.742877 20 1 0 3.484764 -0.019411 0.332873 21 1 0 2.125043 -0.031383 1.511325 22 8 0 1.832000 -1.145401 -0.211822 23 8 0 1.848977 1.145781 -0.172851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9021942 1.0052310 0.9435505 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5656553868 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.004693 -0.005451 -0.003016 Ang= 0.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488586591 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0093 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 -0.000065490 0.000633338 0.000205520 2 6 0.002133494 -0.000458702 0.000323849 3 6 0.002092558 0.000372700 0.001488929 4 6 0.000051148 -0.000111671 -0.001201006 5 1 0.000228578 0.000074313 0.000240584 6 1 -0.000005560 0.000017761 -0.000045169 7 1 -0.000056994 -0.000016417 0.000136337 8 1 0.000121041 -0.000092048 0.000150186 9 6 -0.000372992 0.000037607 0.000401676 10 1 -0.000267290 -0.000139109 -0.000028688 11 1 0.000089846 -0.000140138 -0.000070910 12 6 -0.000685236 -0.000252491 0.000113360 13 1 -0.000301337 0.000137824 0.000101116 14 1 0.000039799 -0.000111379 -0.000134330 15 6 -0.001283860 0.002023745 -0.000916475 16 6 -0.002476024 -0.002364047 -0.003101653 17 6 0.000173951 -0.000151324 0.000000487 18 1 -0.000196460 -0.000162882 0.000242960 19 1 0.000432810 0.000573199 0.000259516 20 1 -0.000019214 0.000016177 -0.000298605 21 1 -0.000085053 0.000089569 0.000596998 22 8 0.000157463 0.000406283 -0.000127006 23 8 0.000294820 -0.000382308 0.001662324 ------------------------------------------------------------------- Cartesian Forces: Max 0.003101653 RMS 0.000826771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001664210 RMS 0.000343153 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04579 0.00120 0.00170 0.00185 0.00638 Eigenvalues --- 0.01349 0.01408 0.01507 0.01725 0.02078 Eigenvalues --- 0.02146 0.02746 0.03044 0.03144 0.03333 Eigenvalues --- 0.03531 0.03833 0.03968 0.04021 0.04260 Eigenvalues --- 0.04278 0.05080 0.05174 0.05653 0.06263 Eigenvalues --- 0.06762 0.07060 0.07726 0.07871 0.08758 Eigenvalues --- 0.09604 0.09756 0.10771 0.10923 0.11149 Eigenvalues --- 0.11707 0.12017 0.14686 0.14908 0.17559 Eigenvalues --- 0.21942 0.22757 0.23676 0.23849 0.25954 Eigenvalues --- 0.27138 0.27997 0.30243 0.31885 0.32616 Eigenvalues --- 0.33558 0.33885 0.33924 0.34361 0.34489 Eigenvalues --- 0.34750 0.34845 0.34946 0.35120 0.35460 Eigenvalues --- 0.35679 0.39598 0.54616 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D63 D32 1 -0.69377 -0.51168 -0.12841 -0.11892 -0.11350 D5 R17 D65 D76 D67 1 0.10966 0.10813 0.10298 0.10242 0.10038 RFO step: Lambda0=7.854027910D-05 Lambda=-5.36134707D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04055477 RMS(Int)= 0.00109156 Iteration 2 RMS(Cart)= 0.00144166 RMS(Int)= 0.00038651 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00038651 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61445 -0.00015 0.00000 -0.00371 -0.00372 2.61073 R2 2.66621 0.00042 0.00000 -0.00627 -0.00622 2.65999 R3 2.05685 -0.00002 0.00000 -0.00007 -0.00007 2.05679 R4 2.05762 0.00002 0.00000 0.00035 0.00035 2.05796 R5 2.85981 0.00050 0.00000 0.00227 0.00223 2.86204 R6 4.43437 0.00166 0.00000 0.00524 0.00522 4.43959 R7 2.61445 0.00068 0.00000 0.00085 0.00090 2.61536 R8 2.05766 0.00001 0.00000 0.00007 0.00007 2.05772 R9 2.86346 0.00004 0.00000 0.00160 0.00151 2.86496 R10 4.38120 0.00159 0.00000 -0.04737 -0.04728 4.33391 R11 2.05679 0.00000 0.00000 -0.00041 -0.00041 2.05638 R12 2.07032 0.00019 0.00000 0.00081 0.00081 2.07113 R13 2.07708 -0.00004 0.00000 -0.00037 -0.00037 2.07672 R14 2.94586 -0.00030 0.00000 -0.00118 -0.00135 2.94451 R15 2.07004 0.00024 0.00000 0.00138 0.00138 2.07142 R16 2.07673 -0.00003 0.00000 -0.00037 -0.00037 2.07637 R17 2.61412 0.00153 0.00000 0.00940 0.00971 2.62383 R18 2.03485 -0.00033 0.00000 -0.00045 -0.00045 2.03440 R19 2.63067 -0.00017 0.00000 -0.00173 -0.00147 2.62920 R20 2.03623 -0.00041 0.00000 -0.00039 -0.00039 2.03584 R21 2.63380 0.00054 0.00000 -0.00012 -0.00027 2.63353 R22 2.07243 0.00006 0.00000 0.00373 0.00373 2.07616 R23 2.07570 0.00056 0.00000 0.00075 0.00075 2.07645 R24 2.69226 0.00063 0.00000 0.00139 0.00137 2.69363 R25 2.68931 0.00047 0.00000 0.00153 0.00125 2.69056 A1 2.07255 -0.00007 0.00000 -0.00067 -0.00091 2.07163 A2 2.09781 -0.00001 0.00000 -0.00131 -0.00118 2.09663 A3 2.08592 0.00011 0.00000 0.00197 0.00209 2.08801 A4 2.08477 -0.00014 0.00000 -0.00021 -0.00045 2.08433 A5 2.10175 0.00021 0.00000 0.00631 0.00670 2.10845 A6 1.71017 0.00064 0.00000 0.03344 0.03328 1.74345 A7 2.02020 -0.00007 0.00000 -0.00726 -0.00739 2.01281 A8 1.73807 -0.00017 0.00000 0.00694 0.00676 1.74483 A9 1.62943 -0.00048 0.00000 -0.03916 -0.03918 1.59025 A10 2.08379 -0.00002 0.00000 0.00244 0.00227 2.08605 A11 2.09304 0.00035 0.00000 0.00479 0.00516 2.09820 A12 1.71868 0.00045 0.00000 0.03899 0.03892 1.75760 A13 2.02025 -0.00028 0.00000 -0.01003 -0.01025 2.01000 A14 1.73296 -0.00018 0.00000 -0.00073 -0.00102 1.73194 A15 1.64863 -0.00040 0.00000 -0.03378 -0.03390 1.61473 A16 2.06908 -0.00027 0.00000 -0.00381 -0.00401 2.06508 A17 2.08510 0.00024 0.00000 0.00462 0.00471 2.08980 A18 2.09955 0.00009 0.00000 0.00089 0.00097 2.10051 A19 1.91094 0.00006 0.00000 -0.00367 -0.00367 1.90728 A20 1.88035 -0.00003 0.00000 0.00638 0.00641 1.88675 A21 1.96956 0.00009 0.00000 -0.00448 -0.00459 1.96497 A22 1.84087 0.00011 0.00000 0.00272 0.00272 1.84359 A23 1.95014 -0.00002 0.00000 -0.00338 -0.00346 1.94668 A24 1.90622 -0.00021 0.00000 0.00337 0.00348 1.90970 A25 1.97139 -0.00009 0.00000 -0.00253 -0.00270 1.96870 A26 1.91176 0.00018 0.00000 -0.00223 -0.00219 1.90956 A27 1.87830 -0.00010 0.00000 0.00223 0.00228 1.88058 A28 1.94921 0.00004 0.00000 -0.00264 -0.00268 1.94653 A29 1.90465 -0.00005 0.00000 0.00346 0.00357 1.90822 A30 1.84270 0.00003 0.00000 0.00230 0.00228 1.84498 A31 1.85925 -0.00037 0.00000 -0.01135 -0.01147 1.84778 A32 1.50971 0.00038 0.00000 0.03794 0.03792 1.54763 A33 1.88121 -0.00009 0.00000 -0.02662 -0.02658 1.85463 A34 2.23013 -0.00002 0.00000 0.00178 0.00189 2.23202 A35 1.90463 0.00003 0.00000 -0.00084 -0.00162 1.90301 A36 1.99673 0.00003 0.00000 -0.00269 -0.00210 1.99464 A37 1.87136 -0.00024 0.00000 0.00779 0.00760 1.87896 A38 1.52994 0.00018 0.00000 0.03075 0.03077 1.56071 A39 1.88902 -0.00048 0.00000 -0.06055 -0.06014 1.82889 A40 2.22197 -0.00014 0.00000 -0.00360 -0.00372 2.21825 A41 1.90100 -0.00003 0.00000 0.00293 0.00187 1.90287 A42 1.98347 0.00050 0.00000 0.01012 0.01101 1.99449 A43 1.92185 0.00005 0.00000 -0.00130 -0.00133 1.92052 A44 1.91816 -0.00015 0.00000 -0.00398 -0.00354 1.91462 A45 1.91769 -0.00026 0.00000 0.00120 0.00167 1.91936 A46 1.91628 -0.00021 0.00000 -0.00004 0.00052 1.91680 A47 1.91894 0.00010 0.00000 -0.00234 -0.00180 1.91714 A48 1.87028 0.00048 0.00000 0.00663 0.00461 1.87489 A49 1.85863 -0.00012 0.00000 0.01163 0.00972 1.86834 A50 1.85837 -0.00031 0.00000 0.01223 0.00939 1.86775 D1 -2.99051 -0.00014 0.00000 -0.00183 -0.00181 -2.99232 D2 0.57842 -0.00011 0.00000 0.00303 0.00302 0.58144 D3 -1.14396 0.00001 0.00000 0.02730 0.02729 -1.11667 D4 -0.09722 0.00002 0.00000 -0.00154 -0.00153 -0.09874 D5 -2.81147 0.00005 0.00000 0.00332 0.00330 -2.80816 D6 1.74934 0.00017 0.00000 0.02759 0.02757 1.77691 D7 0.00970 -0.00017 0.00000 -0.00422 -0.00423 0.00547 D8 2.89380 0.00011 0.00000 0.00313 0.00314 2.89694 D9 -2.88532 -0.00031 0.00000 -0.00404 -0.00404 -2.88936 D10 -0.00122 -0.00003 0.00000 0.00331 0.00333 0.00211 D11 -2.72419 -0.00004 0.00000 0.01362 0.01368 -2.71051 D12 1.56538 -0.00019 0.00000 0.00889 0.00895 1.57433 D13 -0.54034 0.00005 0.00000 0.00313 0.00311 -0.53723 D14 0.82967 0.00000 0.00000 0.01680 0.01687 0.84654 D15 -1.16394 -0.00014 0.00000 0.01207 0.01214 -1.15180 D16 3.01352 0.00009 0.00000 0.00632 0.00630 3.01982 D17 -0.95627 0.00045 0.00000 0.03005 0.02982 -0.92645 D18 -2.94988 0.00030 0.00000 0.02532 0.02509 -2.92479 D19 1.22758 0.00054 0.00000 0.01957 0.01925 1.24684 D20 0.97901 0.00007 0.00000 -0.01065 -0.01089 0.96811 D21 -1.26313 0.00003 0.00000 -0.02328 -0.02368 -1.28681 D22 3.02120 -0.00012 0.00000 -0.03065 -0.03101 2.99019 D23 3.10508 0.00006 0.00000 0.00055 0.00069 3.10576 D24 0.86294 0.00002 0.00000 -0.01207 -0.01210 0.85084 D25 -1.13591 -0.00013 0.00000 -0.01945 -0.01943 -1.15534 D26 -1.13915 -0.00015 0.00000 -0.01442 -0.01431 -1.15345 D27 2.90190 -0.00019 0.00000 -0.02704 -0.02709 2.87481 D28 0.90305 -0.00034 0.00000 -0.03442 -0.03442 0.86863 D29 2.99112 0.00023 0.00000 0.00966 0.00973 3.00085 D30 0.10921 -0.00008 0.00000 0.00169 0.00175 0.11096 D31 -0.60255 0.00028 0.00000 0.00017 0.00017 -0.60238 D32 2.79873 -0.00003 0.00000 -0.00781 -0.00781 2.79092 D33 1.14562 0.00017 0.00000 -0.01469 -0.01468 1.13093 D34 -1.73629 -0.00014 0.00000 -0.02266 -0.02266 -1.75895 D35 0.57788 -0.00021 0.00000 0.00556 0.00561 0.58349 D36 2.76248 -0.00009 0.00000 -0.00148 -0.00151 2.76096 D37 -1.52562 -0.00002 0.00000 0.00128 0.00127 -1.52435 D38 -2.99999 -0.00010 0.00000 -0.00067 -0.00064 -3.00063 D39 -0.81539 0.00001 0.00000 -0.00770 -0.00776 -0.82316 D40 1.17969 0.00008 0.00000 -0.00494 -0.00498 1.17471 D41 -1.21002 -0.00056 0.00000 -0.02064 -0.02040 -1.23042 D42 0.97458 -0.00044 0.00000 -0.02768 -0.02753 0.94705 D43 2.96966 -0.00037 0.00000 -0.02492 -0.02475 2.94492 D44 -0.99769 -0.00004 0.00000 0.01611 0.01609 -0.98160 D45 1.24495 -0.00017 0.00000 0.02497 0.02554 1.27049 D46 -3.04592 0.00037 0.00000 0.03998 0.04030 -3.00562 D47 -3.12375 -0.00009 0.00000 0.00264 0.00235 -3.12140 D48 -0.88111 -0.00023 0.00000 0.01150 0.01181 -0.86931 D49 1.11121 0.00032 0.00000 0.02651 0.02656 1.13777 D50 1.11701 0.00031 0.00000 0.02062 0.02021 1.13722 D51 -2.92354 0.00018 0.00000 0.02948 0.02966 -2.89388 D52 -0.93122 0.00072 0.00000 0.04449 0.04442 -0.88680 D53 -0.02074 0.00004 0.00000 -0.00666 -0.00667 -0.02741 D54 -2.18490 -0.00016 0.00000 0.00030 0.00035 -2.18455 D55 2.06766 -0.00018 0.00000 -0.00310 -0.00307 2.06458 D56 2.14168 0.00017 0.00000 -0.01757 -0.01762 2.12406 D57 -0.02249 -0.00002 0.00000 -0.01061 -0.01060 -0.03309 D58 -2.05312 -0.00005 0.00000 -0.01401 -0.01402 -2.06714 D59 -2.11162 0.00017 0.00000 -0.01413 -0.01417 -2.12579 D60 2.00740 -0.00003 0.00000 -0.00717 -0.00715 2.00024 D61 -0.02323 -0.00006 0.00000 -0.01057 -0.01058 -0.03380 D62 0.00912 0.00005 0.00000 -0.00418 -0.00417 0.00495 D63 -1.74514 0.00007 0.00000 -0.05015 -0.05014 -1.79528 D64 2.04950 -0.00066 0.00000 -0.06981 -0.06975 1.97975 D65 1.72989 0.00024 0.00000 0.03770 0.03771 1.76760 D66 -0.02438 0.00026 0.00000 -0.00827 -0.00826 -0.03263 D67 -2.51292 -0.00047 0.00000 -0.02793 -0.02787 -2.54079 D68 -2.01744 0.00033 0.00000 0.03345 0.03347 -1.98397 D69 2.51148 0.00035 0.00000 -0.01253 -0.01250 2.49898 D70 0.02294 -0.00038 0.00000 -0.03219 -0.03212 -0.00918 D71 -1.88751 0.00065 0.00000 -0.01789 -0.01799 -1.90550 D72 0.12497 0.00019 0.00000 -0.04596 -0.04601 0.07896 D73 2.74967 0.00025 0.00000 -0.04797 -0.04811 2.70156 D74 1.86766 -0.00014 0.00000 0.07473 0.07526 1.94292 D75 -0.16143 0.00042 0.00000 0.09692 0.09696 -0.06447 D76 -2.74729 0.00003 0.00000 0.08541 0.08564 -2.66165 D77 -2.30555 0.00009 0.00000 0.10191 0.10220 -2.20335 D78 1.86115 0.00026 0.00000 0.10610 0.10578 1.96693 D79 -0.22243 -0.00002 0.00000 0.10504 0.10494 -0.11749 D80 2.31954 -0.00028 0.00000 -0.12454 -0.12480 2.19474 D81 -1.84575 -0.00032 0.00000 -0.12689 -0.12654 -1.97230 D82 0.23612 -0.00024 0.00000 -0.12434 -0.12421 0.11191 Item Value Threshold Converged? Maximum Force 0.001664 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.198608 0.001800 NO RMS Displacement 0.040593 0.001200 NO Predicted change in Energy=-2.692350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527721 1.548778 -0.026712 2 6 0 -2.480592 2.180104 0.749247 3 6 0 -2.453192 -0.546408 0.679565 4 6 0 -1.508829 0.141745 -0.062085 5 1 0 -0.965235 2.113358 -0.767985 6 1 0 -2.598241 3.260433 0.678327 7 1 0 -2.542804 -1.625592 0.565397 8 1 0 -0.930978 -0.371215 -0.828323 9 6 0 -2.961405 1.559705 2.044511 10 1 0 -3.965607 1.933955 2.274118 11 1 0 -2.316997 1.923198 2.857103 12 6 0 -2.925030 0.002305 2.011767 13 1 0 -3.902769 -0.428131 2.257314 14 1 0 -2.236547 -0.361848 2.786796 15 6 0 -4.430695 1.484759 -0.361137 16 6 0 -4.380961 0.097350 -0.382981 17 6 0 -6.061396 0.710039 1.006710 18 1 0 -4.190346 2.167522 -1.158036 19 1 0 -4.117438 -0.530350 -1.217944 20 1 0 -7.138507 0.673952 0.793220 21 1 0 -5.892385 0.704556 2.092431 22 8 0 -5.497573 1.888076 0.435642 23 8 0 -5.409787 -0.406692 0.410487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381538 0.000000 3 C 2.396900 2.727540 0.000000 4 C 1.407605 2.399477 1.383988 0.000000 5 H 1.088405 2.145403 3.373984 2.163572 0.000000 6 H 2.138423 1.089028 3.809604 3.385446 2.464611 7 H 3.384910 3.810642 1.088899 2.141569 4.271578 8 H 2.164499 3.376279 2.149780 1.088191 2.485542 9 C 2.519034 1.514524 2.560678 2.925463 3.493044 10 H 3.374236 2.142683 3.313940 3.834791 4.276542 11 H 3.013227 2.129746 3.295326 3.514025 3.873588 12 C 2.915382 2.556225 1.516074 2.515141 4.003044 13 H 3.842629 3.331627 2.145823 3.381615 4.923485 14 H 3.474012 3.266907 2.126364 2.983170 4.514349 15 C 2.922875 2.349332 3.019804 3.229616 3.545430 16 C 3.220955 3.038289 2.293408 2.890344 3.984934 17 C 4.725003 3.879373 3.834686 4.710748 5.575814 18 H 2.958430 2.561473 3.709433 3.534885 3.249063 19 H 3.528236 3.727689 2.523988 2.931308 4.138604 20 H 5.737468 4.895570 4.842972 5.719097 6.528287 21 H 4.924812 3.952432 3.922901 4.916733 5.868859 22 O 4.011063 3.047262 3.905697 4.382635 4.694844 23 O 4.368689 3.922556 2.972100 3.967566 5.243423 6 7 8 9 10 6 H 0.000000 7 H 4.887644 0.000000 8 H 4.270671 2.472630 0.000000 9 C 2.211521 3.536823 4.013012 0.000000 10 H 2.485113 4.196960 4.914054 1.095995 0.000000 11 H 2.571840 4.230463 4.557164 1.098951 1.748686 12 C 3.535569 2.210912 3.490254 1.558168 2.209728 13 H 4.219064 2.479113 4.284383 2.209738 2.362981 14 H 4.206826 2.573996 3.843656 2.183751 2.919452 15 C 2.755248 3.754581 3.988850 2.819854 2.713421 16 C 3.782797 2.691983 3.510024 3.169596 3.256656 17 C 4.313443 4.246224 5.554966 3.377708 2.737996 18 H 2.664860 4.480215 4.144560 3.483683 3.447425 19 H 4.502648 2.619033 3.214134 4.043311 4.276722 20 H 5.226577 5.143957 6.500400 4.449548 3.721285 21 H 4.402679 4.356733 5.856932 3.053559 2.292794 22 O 3.216891 4.592751 5.249362 3.021331 2.393537 23 O 4.628642 3.119183 4.647111 3.539961 3.322258 11 12 13 14 15 11 H 0.000000 12 C 2.184977 0.000000 13 H 2.898821 1.096148 0.000000 14 H 2.287542 1.098766 1.749582 0.000000 15 C 3.875180 3.177321 3.285444 4.258371 0.000000 16 C 4.253446 2.804208 2.734219 3.854459 1.388472 17 C 4.349279 3.368652 2.742100 4.352828 2.265034 18 H 4.437394 4.041885 4.299387 5.077080 1.076560 19 H 5.086010 3.483761 3.483383 4.427651 2.211993 20 H 5.391399 4.437269 3.718624 5.392257 3.053227 21 H 3.853986 3.050387 2.295374 3.870983 2.960617 22 O 3.997596 3.557848 3.350628 4.606992 1.391312 23 O 4.580356 2.984190 2.383765 3.964632 2.265305 16 17 18 19 20 16 C 0.000000 17 C 2.265058 0.000000 18 H 2.218706 3.211107 0.000000 19 H 1.077319 3.204157 2.699522 0.000000 20 H 3.052864 1.098658 3.837943 3.823870 0.000000 21 H 2.963236 1.098811 3.950031 3.953988 1.800474 22 O 2.263551 1.425407 2.080082 3.238504 2.072348 23 O 1.393604 1.423785 3.251749 2.082605 2.074307 21 22 23 21 H 0.000000 22 O 2.074017 0.000000 23 O 2.072851 2.296584 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 -2.153064 -0.684958 -0.680421 2 6 0 -1.222107 -1.364521 0.081261 3 6 0 -1.173569 1.362573 0.089862 4 6 0 -2.132769 0.722491 -0.675417 5 1 0 -2.727115 -1.212211 -1.440089 6 1 0 -1.134077 -2.445237 -0.020166 7 1 0 -1.053490 2.441667 0.007160 8 1 0 -2.692186 1.273061 -1.429132 9 6 0 -0.731032 -0.795069 1.395930 10 1 0 0.261204 -1.203560 1.619107 11 1 0 -1.389486 -1.163574 2.194889 12 6 0 -0.724059 0.763038 1.407807 13 1 0 0.263943 1.158873 1.669933 14 1 0 -1.406209 1.123902 2.189943 15 6 0 0.752271 -0.692276 -1.000072 16 6 0 0.741121 0.696036 -0.982243 17 6 0 2.396675 -0.002730 0.396653 18 1 0 0.497241 -1.344999 -1.817318 19 1 0 0.499445 1.354466 -1.799972 20 1 0 3.475470 0.009437 0.189037 21 1 0 2.222234 -0.023609 1.481328 22 8 0 1.803400 -1.147784 -0.210522 23 8 0 1.779378 1.148318 -0.170088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9281811 1.0223970 0.9528527 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.2313197253 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.03D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 0.009063 -0.014096 -0.001090 Ang= 1.92 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488197541 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0093 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 0.000211846 0.000951674 -0.002187727 2 6 -0.001678876 0.002040518 0.003042629 3 6 -0.000741988 -0.001013588 0.002867650 4 6 -0.000179257 -0.001130185 -0.001386887 5 1 0.000321519 0.000045680 0.000242701 6 1 0.000184970 0.000111864 -0.000418620 7 1 0.000389968 -0.000186680 -0.000463669 8 1 0.000154507 -0.000059682 0.000091844 9 6 0.000318407 -0.000420773 0.000665721 10 1 0.001064495 0.000286298 0.000372916 11 1 0.000359052 -0.000074639 -0.000194926 12 6 0.000488657 0.000009159 0.001363007 13 1 0.001346497 -0.000026887 0.000083567 14 1 0.000276508 -0.000020779 -0.000162092 15 6 -0.001395914 -0.003064054 -0.001109696 16 6 -0.000484995 0.001753180 -0.001161432 17 6 -0.000397282 0.000446714 -0.000066704 18 1 0.000867185 -0.000088117 -0.000425746 19 1 0.000622320 -0.000054129 -0.000090061 20 1 0.000043500 -0.000064306 -0.000102046 21 1 -0.000265462 -0.000031334 -0.000391875 22 8 -0.000140413 0.000535386 0.000692121 23 8 -0.001365243 0.000054679 -0.001260674 ------------------------------------------------------------------- Cartesian Forces: Max 0.003064054 RMS 0.000974414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002944480 RMS 0.000767054 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04478 -0.00293 0.00160 0.00180 0.00638 Eigenvalues --- 0.01375 0.01469 0.01506 0.01761 0.02089 Eigenvalues --- 0.02401 0.02768 0.03061 0.03246 0.03361 Eigenvalues --- 0.03530 0.03929 0.04010 0.04236 0.04256 Eigenvalues --- 0.04434 0.05148 0.05325 0.05759 0.06544 Eigenvalues --- 0.06763 0.07199 0.07729 0.07945 0.08759 Eigenvalues --- 0.09608 0.09764 0.10771 0.10926 0.11149 Eigenvalues --- 0.11691 0.12023 0.14685 0.14898 0.17552 Eigenvalues --- 0.21943 0.22757 0.23679 0.23854 0.25998 Eigenvalues --- 0.27187 0.28016 0.30242 0.31887 0.32665 Eigenvalues --- 0.33558 0.33893 0.33925 0.34362 0.34493 Eigenvalues --- 0.34750 0.34845 0.34973 0.35128 0.35460 Eigenvalues --- 0.35679 0.39629 0.54630 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D32 D5 1 0.68229 0.51263 0.12654 0.11519 -0.11300 D67 R17 D63 D31 D13 1 -0.10967 -0.10657 0.10449 0.09980 0.09907 RFO step: Lambda0=9.863190988D-05 Lambda=-3.38972519D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11507922 RMS(Int)= 0.01005315 Iteration 2 RMS(Cart)= 0.01318355 RMS(Int)= 0.00154504 Iteration 3 RMS(Cart)= 0.00021760 RMS(Int)= 0.00153523 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00153523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61073 0.00117 0.00000 0.01926 0.01946 2.63019 R2 2.65999 0.00055 0.00000 -0.01193 -0.01134 2.64865 R3 2.05679 0.00002 0.00000 0.00044 0.00044 2.05722 R4 2.05796 0.00012 0.00000 0.00045 0.00045 2.05842 R5 2.86204 0.00064 0.00000 0.00163 0.00131 2.86334 R6 4.43959 0.00192 0.00000 -0.03485 -0.03495 4.40464 R7 2.61536 0.00044 0.00000 0.01822 0.01858 2.63394 R8 2.05772 0.00020 0.00000 0.00036 0.00036 2.05808 R9 2.86496 0.00079 0.00000 -0.00083 -0.00088 2.86408 R10 4.33391 0.00272 0.00000 -0.06726 -0.06721 4.26670 R11 2.05638 0.00005 0.00000 0.00016 0.00016 2.05654 R12 2.07113 -0.00080 0.00000 -0.00345 -0.00345 2.06768 R13 2.07672 0.00004 0.00000 -0.00009 -0.00009 2.07662 R14 2.94451 0.00093 0.00000 -0.00270 -0.00319 2.94132 R15 2.07142 -0.00117 0.00000 -0.00455 -0.00455 2.06687 R16 2.07637 0.00007 0.00000 -0.00035 -0.00035 2.07602 R17 2.62383 -0.00040 0.00000 -0.00195 -0.00197 2.62186 R18 2.03440 0.00045 0.00000 0.00345 0.00345 2.03786 R19 2.62920 0.00080 0.00000 -0.00327 -0.00259 2.62661 R20 2.03584 0.00025 0.00000 0.00396 0.00396 2.03980 R21 2.63353 0.00063 0.00000 0.00200 0.00137 2.63490 R22 2.07616 -0.00002 0.00000 0.00760 0.00760 2.08376 R23 2.07645 -0.00043 0.00000 -0.00256 -0.00256 2.07389 R24 2.69363 -0.00073 0.00000 -0.00171 -0.00135 2.69228 R25 2.69056 -0.00016 0.00000 0.00081 0.00033 2.69090 A1 2.07163 -0.00001 0.00000 0.00077 -0.00015 2.07148 A2 2.09663 0.00005 0.00000 -0.00080 -0.00033 2.09629 A3 2.08801 0.00004 0.00000 -0.00014 0.00029 2.08830 A4 2.08433 -0.00022 0.00000 -0.01727 -0.01676 2.06757 A5 2.10845 -0.00049 0.00000 -0.01925 -0.01810 2.09035 A6 1.74345 -0.00232 0.00000 -0.06369 -0.06365 1.67980 A7 2.01281 0.00055 0.00000 0.02112 0.01866 2.03146 A8 1.74483 0.00004 0.00000 0.02430 0.02289 1.76772 A9 1.59025 0.00287 0.00000 0.08252 0.08164 1.67190 A10 2.08605 -0.00025 0.00000 -0.01334 -0.01319 2.07286 A11 2.09820 -0.00042 0.00000 -0.01828 -0.01759 2.08061 A12 1.75760 -0.00223 0.00000 -0.04152 -0.04177 1.71583 A13 2.01000 0.00044 0.00000 0.01338 0.01161 2.02161 A14 1.73194 0.00000 0.00000 0.01063 0.00992 1.74185 A15 1.61473 0.00294 0.00000 0.07656 0.07633 1.69106 A16 2.06508 0.00022 0.00000 0.00134 0.00057 2.06565 A17 2.08980 -0.00005 0.00000 0.00013 0.00050 2.09030 A18 2.10051 -0.00011 0.00000 -0.00215 -0.00180 2.09871 A19 1.90728 0.00008 0.00000 0.00232 0.00256 1.90984 A20 1.88675 -0.00031 0.00000 -0.00615 -0.00602 1.88073 A21 1.96497 0.00009 0.00000 0.00447 0.00389 1.96886 A22 1.84359 -0.00010 0.00000 0.00045 0.00036 1.84395 A23 1.94668 -0.00013 0.00000 -0.00438 -0.00450 1.94217 A24 1.90970 0.00035 0.00000 0.00294 0.00341 1.91311 A25 1.96870 0.00002 0.00000 0.00044 0.00011 1.96880 A26 1.90956 0.00005 0.00000 0.00536 0.00545 1.91501 A27 1.88058 -0.00028 0.00000 -0.01150 -0.01136 1.86922 A28 1.94653 -0.00017 0.00000 -0.00359 -0.00374 1.94279 A29 1.90822 0.00047 0.00000 0.00578 0.00611 1.91434 A30 1.84498 -0.00009 0.00000 0.00340 0.00336 1.84834 A31 1.84778 0.00049 0.00000 0.00769 0.00690 1.85468 A32 1.54763 -0.00094 0.00000 -0.00038 -0.00034 1.54729 A33 1.85463 0.00050 0.00000 0.01377 0.01530 1.86993 A34 2.23202 0.00028 0.00000 -0.01427 -0.01345 2.21857 A35 1.90301 -0.00004 0.00000 0.00718 0.00471 1.90772 A36 1.99464 -0.00022 0.00000 -0.00546 -0.00430 1.99033 A37 1.87896 -0.00029 0.00000 0.00237 0.00199 1.88095 A38 1.56071 -0.00046 0.00000 0.01077 0.01058 1.57130 A39 1.82889 0.00143 0.00000 0.00754 0.00980 1.83868 A40 2.21825 0.00052 0.00000 -0.01034 -0.00934 2.20892 A41 1.90287 -0.00054 0.00000 -0.00598 -0.00913 1.89374 A42 1.99449 -0.00026 0.00000 0.00425 0.00551 1.99999 A43 1.92052 -0.00005 0.00000 -0.00435 -0.00446 1.91605 A44 1.91462 0.00010 0.00000 -0.00386 -0.00202 1.91261 A45 1.91936 0.00011 0.00000 0.00303 0.00453 1.92389 A46 1.91680 0.00022 0.00000 0.00615 0.00807 1.92487 A47 1.91714 0.00004 0.00000 -0.00209 0.00015 1.91729 A48 1.87489 -0.00042 0.00000 0.00129 -0.00621 1.86867 A49 1.86834 0.00041 0.00000 0.01112 0.00270 1.87104 A50 1.86775 0.00062 0.00000 0.01750 0.00595 1.87370 D1 -2.99232 0.00018 0.00000 -0.00977 -0.00981 -3.00213 D2 0.58144 0.00050 0.00000 0.02582 0.02570 0.60714 D3 -1.11667 -0.00135 0.00000 -0.02791 -0.02753 -1.14419 D4 -0.09874 0.00051 0.00000 -0.01056 -0.01065 -0.10939 D5 -2.80816 0.00084 0.00000 0.02503 0.02486 -2.78330 D6 1.77691 -0.00101 0.00000 -0.02870 -0.02836 1.74855 D7 0.00547 0.00000 0.00000 -0.00129 -0.00118 0.00429 D8 2.89694 0.00029 0.00000 -0.00462 -0.00462 2.89232 D9 -2.88936 -0.00033 0.00000 -0.00041 -0.00025 -2.88962 D10 0.00211 -0.00005 0.00000 -0.00373 -0.00370 -0.00159 D11 -2.71051 -0.00035 0.00000 -0.01989 -0.01959 -2.73010 D12 1.57433 -0.00011 0.00000 -0.01834 -0.01813 1.55621 D13 -0.53723 -0.00039 0.00000 -0.02066 -0.02074 -0.55797 D14 0.84654 0.00013 0.00000 0.02286 0.02328 0.86982 D15 -1.15180 0.00037 0.00000 0.02441 0.02474 -1.12706 D16 3.01982 0.00009 0.00000 0.02209 0.02213 3.04195 D17 -0.92645 -0.00138 0.00000 -0.04683 -0.04781 -0.97425 D18 -2.92479 -0.00114 0.00000 -0.04529 -0.04635 -2.97114 D19 1.24684 -0.00142 0.00000 -0.04760 -0.04896 1.19788 D20 0.96811 0.00089 0.00000 0.05655 0.05646 1.02457 D21 -1.28681 0.00083 0.00000 0.07025 0.06944 -1.21737 D22 2.99019 0.00130 0.00000 0.07457 0.07233 3.06253 D23 3.10576 -0.00007 0.00000 0.02557 0.02562 3.13139 D24 0.85084 -0.00014 0.00000 0.03926 0.03860 0.88944 D25 -1.15534 0.00033 0.00000 0.04359 0.04150 -1.11384 D26 -1.15345 0.00108 0.00000 0.06665 0.06841 -1.08504 D27 2.87481 0.00101 0.00000 0.08035 0.08139 2.95620 D28 0.86863 0.00148 0.00000 0.08467 0.08428 0.95291 D29 3.00085 -0.00010 0.00000 0.01248 0.01235 3.01320 D30 0.11096 -0.00040 0.00000 0.01548 0.01547 0.12643 D31 -0.60238 -0.00055 0.00000 -0.02862 -0.02850 -0.63087 D32 2.79092 -0.00085 0.00000 -0.02562 -0.02538 2.76554 D33 1.13093 0.00145 0.00000 0.03162 0.03138 1.16232 D34 -1.75895 0.00115 0.00000 0.03463 0.03451 -1.72445 D35 0.58349 0.00055 0.00000 0.03071 0.03072 0.61422 D36 2.76096 0.00038 0.00000 0.03040 0.03006 2.79102 D37 -1.52435 0.00014 0.00000 0.03102 0.03071 -1.49364 D38 -3.00063 -0.00005 0.00000 -0.01500 -0.01493 -3.01556 D39 -0.82316 -0.00022 0.00000 -0.01531 -0.01560 -0.83875 D40 1.17471 -0.00045 0.00000 -0.01469 -0.01494 1.15977 D41 -1.23042 0.00145 0.00000 0.03609 0.03729 -1.19313 D42 0.94705 0.00128 0.00000 0.03578 0.03663 0.98368 D43 2.94492 0.00105 0.00000 0.03640 0.03728 2.98220 D44 -0.98160 -0.00101 0.00000 0.01241 0.01194 -0.96967 D45 1.27049 -0.00070 0.00000 0.00617 0.00666 1.27715 D46 -3.00562 -0.00095 0.00000 0.01452 0.01672 -2.98890 D47 -3.12140 -0.00004 0.00000 0.03616 0.03551 -3.08588 D48 -0.86931 0.00027 0.00000 0.02992 0.03024 -0.83907 D49 1.13777 0.00002 0.00000 0.03827 0.04030 1.17807 D50 1.13722 -0.00109 0.00000 0.00564 0.00425 1.14147 D51 -2.89388 -0.00078 0.00000 -0.00060 -0.00103 -2.89490 D52 -0.88680 -0.00103 0.00000 0.00775 0.00904 -0.87777 D53 -0.02741 -0.00006 0.00000 -0.00635 -0.00642 -0.03382 D54 -2.18455 -0.00001 0.00000 -0.01101 -0.01083 -2.19538 D55 2.06458 -0.00008 0.00000 -0.01662 -0.01650 2.04808 D56 2.12406 0.00002 0.00000 -0.00329 -0.00357 2.12049 D57 -0.03309 0.00007 0.00000 -0.00795 -0.00798 -0.04107 D58 -2.06714 0.00000 0.00000 -0.01356 -0.01366 -2.08080 D59 -2.12579 0.00004 0.00000 -0.00351 -0.00369 -2.12948 D60 2.00024 0.00008 0.00000 -0.00817 -0.00810 1.99215 D61 -0.03380 0.00001 0.00000 -0.01378 -0.01378 -0.04758 D62 0.00495 0.00001 0.00000 -0.03706 -0.03703 -0.03208 D63 -1.79528 0.00062 0.00000 -0.04843 -0.04825 -1.84353 D64 1.97975 0.00127 0.00000 -0.03000 -0.02911 1.95064 D65 1.76760 -0.00071 0.00000 -0.03735 -0.03765 1.72995 D66 -0.03263 -0.00011 0.00000 -0.04871 -0.04887 -0.08150 D67 -2.54079 0.00054 0.00000 -0.03028 -0.02973 -2.57052 D68 -1.98397 -0.00080 0.00000 -0.06018 -0.06059 -2.04456 D69 2.49898 -0.00019 0.00000 -0.07155 -0.07180 2.42717 D70 -0.00918 0.00046 0.00000 -0.05312 -0.05267 -0.06185 D71 -1.90550 -0.00123 0.00000 -0.12057 -0.11990 -2.02540 D72 0.07896 -0.00043 0.00000 -0.10134 -0.10167 -0.02272 D73 2.70156 -0.00032 0.00000 -0.12494 -0.12540 2.57616 D74 1.94292 -0.00013 0.00000 0.18950 0.18870 2.13162 D75 -0.06447 -0.00027 0.00000 0.18567 0.18567 0.12119 D76 -2.66165 -0.00005 0.00000 0.20676 0.20740 -2.45425 D77 -2.20335 0.00035 0.00000 0.21233 0.21309 -1.99026 D78 1.96693 0.00022 0.00000 0.21627 0.21478 2.18171 D79 -0.11749 0.00029 0.00000 0.21456 0.21376 0.09627 D80 2.19474 -0.00007 0.00000 -0.24786 -0.24913 1.94560 D81 -1.97230 -0.00004 0.00000 -0.25267 -0.25168 -2.22397 D82 0.11191 0.00000 0.00000 -0.24569 -0.24557 -0.13366 Item Value Threshold Converged? Maximum Force 0.002944 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.762260 0.001800 NO RMS Displacement 0.121774 0.001200 NO Predicted change in Energy=-2.212420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.588290 1.558108 -0.054867 2 6 0 -2.499459 2.183286 0.791376 3 6 0 -2.461175 -0.546602 0.700794 4 6 0 -1.564700 0.157473 -0.101297 5 1 0 -1.078039 2.131234 -0.827071 6 1 0 -2.607741 3.265374 0.729204 7 1 0 -2.533738 -1.626788 0.582270 8 1 0 -1.038309 -0.347540 -0.908897 9 6 0 -2.851190 1.546401 2.120490 10 1 0 -3.832205 1.904265 2.447217 11 1 0 -2.136446 1.916071 2.868867 12 6 0 -2.803361 -0.008701 2.075799 13 1 0 -3.745553 -0.445445 2.419014 14 1 0 -2.032229 -0.375205 2.767112 15 6 0 -4.415647 1.468241 -0.326534 16 6 0 -4.374817 0.081431 -0.319696 17 6 0 -6.189310 0.736347 0.878230 18 1 0 -4.153223 2.122949 -1.142262 19 1 0 -4.139609 -0.559048 -1.156118 20 1 0 -7.184908 0.679733 0.407612 21 1 0 -6.295756 0.766016 1.970106 22 8 0 -5.508292 1.899440 0.416520 23 8 0 -5.401038 -0.387442 0.499562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391835 0.000000 3 C 2.400575 2.731658 0.000000 4 C 1.401603 2.403030 1.393822 0.000000 5 H 1.088636 2.154650 3.379089 2.158546 0.000000 6 H 2.137476 1.089268 3.814898 3.381820 2.459319 7 H 3.382807 3.815962 1.089089 2.142402 4.269430 8 H 2.159477 3.380971 2.157609 1.088276 2.480443 9 C 2.515399 1.515216 2.558967 2.918992 3.489156 10 H 3.378669 2.143799 3.307032 3.832464 4.284613 11 H 2.996136 2.125829 3.297082 3.498776 3.850516 12 C 2.910503 2.558692 1.515608 2.510307 3.997839 13 H 3.845530 3.333494 2.147589 3.386974 4.928689 14 H 3.449398 3.266146 2.117319 2.954674 4.484514 15 C 2.841801 2.330835 2.989140 3.145909 3.439437 16 C 3.164718 3.028075 2.257842 2.819616 3.915082 17 C 4.766063 3.964364 3.946700 4.762519 5.565865 18 H 2.842597 2.545100 3.658741 3.412793 3.091306 19 H 3.493471 3.742088 2.503082 2.873362 4.088900 20 H 5.683975 4.935725 4.889122 5.667317 6.397277 21 H 5.185380 4.220181 4.247132 5.200377 6.075574 22 O 3.962970 3.045351 3.917762 4.342177 4.607320 23 O 4.316203 3.887539 2.951038 3.921155 5.176100 6 7 8 9 10 6 H 0.000000 7 H 4.894927 0.000000 8 H 4.266103 2.469081 0.000000 9 C 2.224817 3.540626 4.006337 0.000000 10 H 2.510677 4.199093 4.913245 1.094169 0.000000 11 H 2.573110 4.235354 4.538870 1.098901 1.747433 12 C 3.545582 2.218453 3.484054 1.556480 2.203613 13 H 4.233232 2.497538 4.291124 2.203737 2.351476 14 H 4.211662 2.567393 3.808107 2.186639 2.922025 15 C 2.759129 3.734530 3.878482 2.905437 2.867790 16 C 3.789490 2.668544 3.415180 3.228325 3.357522 17 C 4.387006 4.362936 5.558907 3.652731 3.062956 18 H 2.682542 4.433652 3.982520 3.559950 3.610434 19 H 4.530702 2.596321 3.118319 4.102329 4.375664 20 H 5.266823 5.194606 6.369393 4.739850 4.110972 21 H 4.624725 4.669517 6.096672 3.535060 2.755418 22 O 3.221295 4.616247 5.175558 3.176215 2.633064 23 O 4.604162 3.124777 4.584622 3.587322 3.392126 11 12 13 14 15 11 H 0.000000 12 C 2.185973 0.000000 13 H 2.892811 1.093740 0.000000 14 H 2.295902 1.098582 1.749739 0.000000 15 C 3.950430 3.248389 3.413101 4.318521 0.000000 16 C 4.306174 2.866355 2.859038 3.901873 1.387428 17 C 4.666915 3.667959 3.121314 4.699442 2.265614 18 H 4.494367 4.089251 4.409708 5.101234 1.078387 19 H 5.132191 3.540301 3.598577 4.457195 2.207784 20 H 5.750937 4.738644 4.140160 5.764568 2.971451 21 H 4.407976 3.578852 2.858792 4.485005 3.049998 22 O 4.169368 3.702818 3.551861 4.773082 1.389941 23 O 4.645141 3.062008 2.535407 4.060888 2.257652 16 17 18 19 20 16 C 0.000000 17 C 2.270755 0.000000 18 H 2.212129 3.186016 0.000000 19 H 1.079416 3.165106 2.682067 0.000000 20 H 2.963707 1.102679 3.698120 3.640560 0.000000 21 H 3.066245 1.097454 4.014791 4.022194 1.799840 22 O 2.265378 1.424692 2.077491 3.223453 2.073356 23 O 1.394330 1.423961 3.248798 2.088524 2.080748 21 22 23 21 H 0.000000 22 O 2.078071 0.000000 23 O 2.072073 2.290902 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 -2.061486 -0.753130 -0.752280 2 6 0 -1.198560 -1.368243 0.150050 3 6 0 -1.178949 1.357702 -0.025453 4 6 0 -2.055369 0.645556 -0.842446 5 1 0 -2.550724 -1.340635 -1.527272 6 1 0 -1.109280 -2.453570 0.125565 7 1 0 -1.080161 2.432108 -0.173801 8 1 0 -2.537896 1.134664 -1.686416 9 6 0 -0.889377 -0.696616 1.472624 10 1 0 0.070043 -1.062181 1.850886 11 1 0 -1.641560 -1.029320 2.201398 12 6 0 -0.904483 0.856939 1.378460 13 1 0 0.031228 1.286691 1.747275 14 1 0 -1.696048 1.259177 2.025385 15 6 0 0.775894 -0.724256 -0.908063 16 6 0 0.762318 0.662605 -0.945330 17 6 0 2.512531 0.012058 0.346903 18 1 0 0.534402 -1.399248 -1.713660 19 1 0 0.574544 1.280787 -1.810045 20 1 0 3.527615 0.035418 -0.083168 21 1 0 2.573254 0.014679 1.442673 22 8 0 1.828207 -1.152119 -0.107122 23 8 0 1.762978 1.137837 -0.098578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9092970 1.0010536 0.9399062 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0739408769 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999393 0.028171 0.020129 -0.003767 Ang= 3.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487269812 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0094 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 0.000452638 0.001090460 0.000455118 2 6 0.001671080 -0.003140084 -0.003582063 3 6 0.000418636 0.003032425 -0.003019944 4 6 0.001019682 -0.001279140 -0.000150284 5 1 0.000310493 0.000134873 0.000327652 6 1 -0.001542528 -0.000324913 0.000858878 7 1 -0.000601520 0.000012470 0.000442019 8 1 0.000355693 -0.000127138 0.000198247 9 6 -0.001476727 0.001248395 -0.001684055 10 1 -0.001774008 0.000319528 0.000186741 11 1 -0.000093321 -0.000184351 0.000018372 12 6 -0.000466520 -0.000990632 -0.001244877 13 1 -0.001509325 -0.000158626 -0.000180026 14 1 -0.000192613 0.000389396 0.000342412 15 6 0.001040886 0.008374092 -0.000821417 16 6 0.003839217 -0.007013961 0.003988892 17 6 0.001687004 -0.000537719 -0.001028052 18 1 0.000045891 -0.000926279 -0.000184262 19 1 0.000323667 0.000340391 0.000348866 20 1 0.000107712 -0.000021850 -0.000073480 21 1 0.001358210 0.000090121 -0.000915370 22 8 -0.000594401 0.001204409 0.004742120 23 8 -0.004379847 -0.001531866 0.000974513 ------------------------------------------------------------------- Cartesian Forces: Max 0.008374092 RMS 0.001994153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004805771 RMS 0.001187534 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04528 -0.00224 0.00177 0.00248 0.00710 Eigenvalues --- 0.01376 0.01473 0.01566 0.01764 0.02095 Eigenvalues --- 0.02406 0.02773 0.03110 0.03255 0.03415 Eigenvalues --- 0.03548 0.03955 0.04015 0.04257 0.04282 Eigenvalues --- 0.04588 0.05185 0.05397 0.05837 0.06717 Eigenvalues --- 0.06766 0.07443 0.07737 0.08314 0.08764 Eigenvalues --- 0.09608 0.09757 0.10764 0.10932 0.11147 Eigenvalues --- 0.11739 0.12029 0.14712 0.14966 0.17582 Eigenvalues --- 0.22066 0.22764 0.23705 0.23872 0.25758 Eigenvalues --- 0.27158 0.28020 0.30255 0.31888 0.32559 Eigenvalues --- 0.33559 0.33875 0.33928 0.34355 0.34482 Eigenvalues --- 0.34752 0.34844 0.34975 0.35142 0.35460 Eigenvalues --- 0.35679 0.39523 0.54661 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D32 D5 1 -0.68503 -0.51394 -0.13219 -0.11501 0.11273 D63 D76 R17 D67 D31 1 -0.11131 0.10867 0.10725 0.10294 -0.10110 RFO step: Lambda0=2.862199739D-04 Lambda=-3.51490188D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06612759 RMS(Int)= 0.00984761 Iteration 2 RMS(Cart)= 0.01250123 RMS(Int)= 0.00187467 Iteration 3 RMS(Cart)= 0.00023776 RMS(Int)= 0.00186519 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00186519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63019 0.00049 0.00000 -0.00467 -0.00411 2.62608 R2 2.64865 0.00175 0.00000 -0.00204 -0.00092 2.64772 R3 2.05722 -0.00002 0.00000 -0.00067 -0.00067 2.05655 R4 2.05842 -0.00022 0.00000 -0.00052 -0.00052 2.05790 R5 2.86334 -0.00134 0.00000 -0.00314 -0.00382 2.85953 R6 4.40464 -0.00410 0.00000 -0.11345 -0.11335 4.29129 R7 2.63394 0.00080 0.00000 -0.00634 -0.00584 2.62810 R8 2.05808 -0.00002 0.00000 0.00007 0.00007 2.05815 R9 2.86408 -0.00085 0.00000 -0.00443 -0.00445 2.85963 R10 4.26670 -0.00331 0.00000 0.08813 0.08790 4.35460 R11 2.05654 0.00008 0.00000 -0.00009 -0.00009 2.05645 R12 2.06768 0.00175 0.00000 0.00368 0.00368 2.07136 R13 2.07662 -0.00011 0.00000 -0.00044 -0.00044 2.07618 R14 2.94132 -0.00041 0.00000 0.00108 0.00019 2.94151 R15 2.06687 0.00131 0.00000 0.00176 0.00176 2.06863 R16 2.07602 -0.00005 0.00000 0.00046 0.00046 2.07648 R17 2.62186 0.00481 0.00000 0.02143 0.02060 2.64246 R18 2.03786 -0.00041 0.00000 0.00063 0.00063 2.03849 R19 2.62661 0.00133 0.00000 0.00728 0.00579 2.63240 R20 2.03980 -0.00040 0.00000 -0.00276 -0.00276 2.03704 R21 2.63490 0.00194 0.00000 0.00586 0.00696 2.64186 R22 2.08376 -0.00006 0.00000 0.00714 0.00714 2.09090 R23 2.07389 -0.00104 0.00000 -0.00698 -0.00698 2.06691 R24 2.69228 0.00046 0.00000 0.00045 0.00016 2.69244 R25 2.69090 -0.00040 0.00000 -0.00468 -0.00341 2.68749 A1 2.07148 -0.00038 0.00000 -0.00811 -0.00887 2.06261 A2 2.09629 0.00012 0.00000 0.00215 0.00256 2.09886 A3 2.08830 0.00026 0.00000 0.00558 0.00596 2.09426 A4 2.06757 0.00028 0.00000 0.01901 0.02001 2.08758 A5 2.09035 0.00090 0.00000 0.01521 0.01627 2.10662 A6 1.67980 0.00334 0.00000 0.07623 0.07603 1.75583 A7 2.03146 -0.00086 0.00000 -0.02714 -0.02941 2.00206 A8 1.76772 -0.00035 0.00000 -0.02999 -0.03186 1.73587 A9 1.67190 -0.00375 0.00000 -0.06329 -0.06415 1.60774 A10 2.07286 -0.00010 0.00000 0.00219 0.00250 2.07536 A11 2.08061 0.00073 0.00000 0.01661 0.01721 2.09781 A12 1.71583 0.00340 0.00000 0.03581 0.03493 1.75076 A13 2.02161 -0.00038 0.00000 -0.00628 -0.00750 2.01410 A14 1.74185 -0.00003 0.00000 0.00342 0.00322 1.74507 A15 1.69106 -0.00401 0.00000 -0.06633 -0.06584 1.62521 A16 2.06565 -0.00078 0.00000 -0.00074 -0.00162 2.06403 A17 2.09030 0.00039 0.00000 0.00465 0.00512 2.09542 A18 2.09871 0.00039 0.00000 -0.00059 -0.00027 2.09845 A19 1.90984 -0.00019 0.00000 -0.00882 -0.00871 1.90113 A20 1.88073 0.00021 0.00000 0.00626 0.00646 1.88719 A21 1.96886 0.00010 0.00000 -0.00264 -0.00311 1.96575 A22 1.84395 0.00014 0.00000 0.00408 0.00402 1.84797 A23 1.94217 0.00046 0.00000 0.00621 0.00606 1.94824 A24 1.91311 -0.00073 0.00000 -0.00463 -0.00422 1.90889 A25 1.96880 0.00026 0.00000 -0.00752 -0.00740 1.96140 A26 1.91501 -0.00038 0.00000 -0.00318 -0.00317 1.91185 A27 1.86922 0.00047 0.00000 0.01021 0.01009 1.87931 A28 1.94279 0.00030 0.00000 -0.00035 -0.00084 1.94196 A29 1.91434 -0.00087 0.00000 -0.00310 -0.00269 1.91164 A30 1.84834 0.00022 0.00000 0.00515 0.00516 1.85350 A31 1.85468 -0.00023 0.00000 0.02671 0.02647 1.88114 A32 1.54729 0.00042 0.00000 0.02860 0.02873 1.57601 A33 1.86993 -0.00098 0.00000 -0.09291 -0.08967 1.78026 A34 2.21857 -0.00053 0.00000 -0.01360 -0.01337 2.20521 A35 1.90772 -0.00012 0.00000 -0.00411 -0.00873 1.89900 A36 1.99033 0.00109 0.00000 0.03488 0.03785 2.02819 A37 1.88095 -0.00049 0.00000 -0.03615 -0.03624 1.84470 A38 1.57130 0.00056 0.00000 0.01493 0.01463 1.58593 A39 1.83868 0.00032 0.00000 0.00633 0.00795 1.84663 A40 2.20892 -0.00061 0.00000 -0.00354 -0.00313 2.20579 A41 1.89374 0.00001 0.00000 -0.00413 -0.00704 1.88670 A42 1.99999 0.00039 0.00000 0.01899 0.02051 2.02050 A43 1.91605 0.00074 0.00000 0.00256 0.00244 1.91849 A44 1.91261 -0.00082 0.00000 0.00983 0.01182 1.92442 A45 1.92389 -0.00050 0.00000 -0.00354 -0.00165 1.92224 A46 1.92487 -0.00127 0.00000 -0.00944 -0.00720 1.91767 A47 1.91729 -0.00152 0.00000 0.00061 0.00290 1.92020 A48 1.86867 0.00340 0.00000 -0.00013 -0.00858 1.86010 A49 1.87104 -0.00159 0.00000 -0.00955 -0.02433 1.84671 A50 1.87370 -0.00163 0.00000 -0.00873 -0.01764 1.85606 D1 -3.00213 -0.00019 0.00000 0.01254 0.01201 -2.99012 D2 0.60714 -0.00072 0.00000 0.00316 0.00308 0.61022 D3 -1.14419 0.00147 0.00000 0.02821 0.02815 -1.11604 D4 -0.10939 -0.00015 0.00000 0.01158 0.01130 -0.09809 D5 -2.78330 -0.00068 0.00000 0.00220 0.00237 -2.78094 D6 1.74855 0.00152 0.00000 0.02725 0.02744 1.77599 D7 0.00429 -0.00006 0.00000 -0.02445 -0.02418 -0.01989 D8 2.89232 0.00002 0.00000 -0.01005 -0.00970 2.88262 D9 -2.88962 -0.00008 0.00000 -0.02301 -0.02298 -2.91259 D10 -0.00159 0.00000 0.00000 -0.00861 -0.00850 -0.01008 D11 -2.73010 0.00006 0.00000 0.01783 0.01808 -2.71202 D12 1.55621 -0.00012 0.00000 0.01421 0.01440 1.57061 D13 -0.55797 0.00059 0.00000 0.01739 0.01723 -0.54073 D14 0.86982 -0.00074 0.00000 -0.00306 -0.00260 0.86722 D15 -1.12706 -0.00093 0.00000 -0.00669 -0.00628 -1.13334 D16 3.04195 -0.00021 0.00000 -0.00351 -0.00345 3.03850 D17 -0.97425 0.00191 0.00000 0.07227 0.07135 -0.90291 D18 -2.97114 0.00173 0.00000 0.06864 0.06767 -2.90347 D19 1.19788 0.00244 0.00000 0.07182 0.07050 1.26837 D20 1.02457 -0.00064 0.00000 -0.03201 -0.03143 0.99314 D21 -1.21737 -0.00018 0.00000 -0.03308 -0.03429 -1.25166 D22 3.06253 -0.00136 0.00000 -0.06840 -0.07146 2.99106 D23 3.13139 0.00057 0.00000 0.00321 0.00391 3.13529 D24 0.88944 0.00102 0.00000 0.00213 0.00105 0.89050 D25 -1.11384 -0.00015 0.00000 -0.03318 -0.03613 -1.14997 D26 -1.08504 -0.00146 0.00000 -0.04965 -0.04731 -1.13235 D27 2.95620 -0.00101 0.00000 -0.05072 -0.05016 2.90603 D28 0.95291 -0.00218 0.00000 -0.08604 -0.08734 0.86557 D29 3.01320 0.00039 0.00000 -0.00273 -0.00257 3.01063 D30 0.12643 0.00031 0.00000 -0.01800 -0.01789 0.10854 D31 -0.63087 0.00084 0.00000 0.02247 0.02267 -0.60820 D32 2.76554 0.00076 0.00000 0.00721 0.00736 2.77290 D33 1.16232 -0.00163 0.00000 -0.02941 -0.02907 1.13325 D34 -1.72445 -0.00171 0.00000 -0.04467 -0.04439 -1.76883 D35 0.61422 -0.00034 0.00000 -0.00027 -0.00019 0.61402 D36 2.79102 -0.00005 0.00000 -0.00861 -0.00897 2.78205 D37 -1.49364 0.00028 0.00000 0.00130 0.00092 -1.49272 D38 -3.01556 0.00016 0.00000 0.02634 0.02669 -2.98887 D39 -0.83875 0.00045 0.00000 0.01800 0.01792 -0.82084 D40 1.15977 0.00077 0.00000 0.02791 0.02781 1.18757 D41 -1.19313 -0.00210 0.00000 -0.00655 -0.00508 -1.19820 D42 0.98368 -0.00181 0.00000 -0.01489 -0.01385 0.96983 D43 2.98220 -0.00149 0.00000 -0.00498 -0.00396 2.97824 D44 -0.96967 0.00086 0.00000 0.00382 0.00411 -0.96556 D45 1.27715 0.00030 0.00000 -0.00318 -0.00258 1.27457 D46 -2.98890 0.00092 0.00000 0.02205 0.02471 -2.96420 D47 -3.08588 -0.00002 0.00000 -0.00983 -0.01019 -3.09607 D48 -0.83907 -0.00058 0.00000 -0.01683 -0.01687 -0.85594 D49 1.17807 0.00004 0.00000 0.00840 0.01041 1.18847 D50 1.14147 0.00142 0.00000 0.01310 0.01283 1.15429 D51 -2.89490 0.00086 0.00000 0.00610 0.00614 -2.88877 D52 -0.87777 0.00148 0.00000 0.03133 0.03342 -0.84435 D53 -0.03382 -0.00018 0.00000 -0.01774 -0.01763 -0.05145 D54 -2.19538 -0.00010 0.00000 -0.00763 -0.00733 -2.20271 D55 2.04808 -0.00002 0.00000 -0.01183 -0.01151 2.03657 D56 2.12049 0.00000 0.00000 -0.02658 -0.02679 2.09369 D57 -0.04107 0.00008 0.00000 -0.01647 -0.01650 -0.05757 D58 -2.08080 0.00016 0.00000 -0.02067 -0.02068 -2.10147 D59 -2.12948 0.00000 0.00000 -0.02073 -0.02086 -2.15034 D60 1.99215 0.00008 0.00000 -0.01062 -0.01057 1.98158 D61 -0.04758 0.00016 0.00000 -0.01482 -0.01474 -0.06232 D62 -0.03208 -0.00022 0.00000 0.01620 0.01641 -0.01566 D63 -1.84353 -0.00025 0.00000 0.02835 0.02855 -1.81498 D64 1.95064 -0.00009 0.00000 0.00326 0.00454 1.95517 D65 1.72995 -0.00008 0.00000 0.07030 0.07044 1.80039 D66 -0.08150 -0.00011 0.00000 0.08245 0.08258 0.00108 D67 -2.57052 0.00005 0.00000 0.05736 0.05857 -2.51196 D68 -2.04456 0.00110 0.00000 0.11256 0.11130 -1.93326 D69 2.42717 0.00107 0.00000 0.12472 0.12344 2.55061 D70 -0.06185 0.00123 0.00000 0.09963 0.09942 0.03758 D71 -2.02540 -0.00013 0.00000 -0.20914 -0.20886 -2.23425 D72 -0.02272 -0.00097 0.00000 -0.22894 -0.22682 -0.24953 D73 2.57616 -0.00054 0.00000 -0.20978 -0.20883 2.36733 D74 2.13162 -0.00146 0.00000 0.03048 0.02879 2.16040 D75 0.12119 -0.00106 0.00000 0.07082 0.06966 0.19085 D76 -2.45425 -0.00053 0.00000 0.05715 0.05696 -2.39729 D77 -1.99026 -0.00036 0.00000 0.26749 0.26859 -1.72167 D78 2.18171 0.00006 0.00000 0.26398 0.26256 2.44427 D79 0.09627 0.00057 0.00000 0.26862 0.26811 0.36437 D80 1.94560 0.00094 0.00000 -0.20001 -0.20125 1.74436 D81 -2.22397 0.00055 0.00000 -0.19871 -0.19738 -2.42135 D82 -0.13366 0.00018 0.00000 -0.20978 -0.20944 -0.34310 Item Value Threshold Converged? Maximum Force 0.004806 0.000450 NO RMS Force 0.001188 0.000300 NO Maximum Displacement 0.433880 0.001800 NO RMS Displacement 0.069182 0.001200 NO Predicted change in Energy=-2.724722D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.547480 1.551999 -0.072213 2 6 0 -2.494658 2.162353 0.741101 3 6 0 -2.407565 -0.551655 0.687612 4 6 0 -1.510812 0.151856 -0.109278 5 1 0 -1.019156 2.130227 -0.827776 6 1 0 -2.640330 3.239944 0.682110 7 1 0 -2.474178 -1.633079 0.576810 8 1 0 -0.962163 -0.358342 -0.898531 9 6 0 -2.894040 1.541439 2.061980 10 1 0 -3.900529 1.885498 2.326691 11 1 0 -2.226961 1.935925 2.840731 12 6 0 -2.805078 -0.012498 2.044531 13 1 0 -3.750287 -0.467826 2.356878 14 1 0 -2.049974 -0.345364 2.770094 15 6 0 -4.412341 1.471229 -0.259702 16 6 0 -4.401232 0.073164 -0.284475 17 6 0 -6.185484 0.752726 0.919935 18 1 0 -4.219808 2.127029 -1.094268 19 1 0 -4.197854 -0.549584 -1.140521 20 1 0 -7.108980 0.778911 0.311072 21 1 0 -6.440738 0.723508 1.983093 22 8 0 -5.381371 1.896587 0.646119 23 8 0 -5.404017 -0.384448 0.575440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389661 0.000000 3 C 2.396339 2.715932 0.000000 4 C 1.401114 2.394410 1.390730 0.000000 5 H 1.088279 2.153953 3.378843 2.161462 0.000000 6 H 2.147669 1.088992 3.798742 3.382070 2.477788 7 H 3.380048 3.799042 1.089125 2.141211 4.272286 8 H 2.162129 3.375032 2.154625 1.088227 2.490227 9 C 2.523512 1.513195 2.550801 2.925512 3.494646 10 H 3.376803 2.137105 3.294728 3.827559 4.279353 11 H 3.015681 2.128703 3.294934 3.521125 3.867103 12 C 2.917157 2.554460 1.513253 2.518140 4.003865 13 H 3.851302 3.332443 2.143916 3.388389 4.934671 14 H 3.454156 3.256255 2.123007 2.971314 4.487294 15 C 2.872125 2.270852 3.001432 3.190963 3.502955 16 C 3.221166 3.008578 2.304357 2.896794 3.995638 17 C 4.809810 3.954899 4.003506 4.824198 5.625207 18 H 2.918320 2.519121 3.692516 3.494306 3.211729 19 H 3.547171 3.714294 2.558752 2.962377 4.169331 20 H 5.628042 4.836404 4.900560 5.648839 6.341056 21 H 5.371653 4.379996 4.423889 5.385998 6.266849 22 O 3.915796 2.900477 3.852160 4.312301 4.610410 23 O 4.363732 3.870143 3.003209 3.989173 5.245913 6 7 8 9 10 6 H 0.000000 7 H 4.876993 0.000000 8 H 4.273446 2.467342 0.000000 9 C 2.203027 3.529813 4.013221 0.000000 10 H 2.475333 4.180544 4.906207 1.096115 0.000000 11 H 2.555579 4.233703 4.565683 1.098665 1.751459 12 C 3.530115 2.211331 3.489636 1.556579 2.209528 13 H 4.217157 2.480909 4.287576 2.203921 2.358308 14 H 4.190779 2.578499 3.826528 2.184925 2.932217 15 C 2.674955 3.754059 3.957166 2.774954 2.668894 16 C 3.750141 2.714151 3.520009 3.151715 3.217677 17 C 4.337157 4.425336 5.641310 3.572106 2.912586 18 H 2.624662 4.469692 4.102150 3.473108 3.444305 19 H 4.484238 2.663503 3.250359 4.040832 4.247303 20 H 5.114996 5.231606 6.367091 4.627402 3.947330 21 H 4.740054 4.823353 6.284023 3.640646 2.814417 22 O 3.052738 4.573305 5.196158 2.884026 2.239941 23 O 4.559118 3.184814 4.680100 3.495543 3.237284 11 12 13 14 15 11 H 0.000000 12 C 2.182774 0.000000 13 H 2.886633 1.094670 0.000000 14 H 2.289233 1.098828 1.754083 0.000000 15 C 3.821584 3.177141 3.323363 4.249759 0.000000 16 C 4.238424 2.824768 2.773652 3.877367 1.398329 17 C 4.556239 3.643820 3.079730 4.661687 2.247627 18 H 4.414994 4.053529 4.343286 5.074859 1.078723 19 H 5.090436 3.517505 3.526868 4.466319 2.214844 20 H 5.618893 4.706886 4.125590 5.736229 2.841997 21 H 4.467819 3.709919 2.966061 4.587010 3.115061 22 O 3.842937 3.498206 3.343289 4.542666 1.393004 23 O 4.539752 3.008497 2.432138 4.008445 2.263718 16 17 18 19 20 16 C 0.000000 17 C 2.257424 0.000000 18 H 2.215184 3.132029 0.000000 19 H 1.077958 3.145181 2.677103 0.000000 20 H 2.860883 1.106456 3.484210 3.513783 0.000000 21 H 3.118396 1.093761 4.046301 4.050710 1.801463 22 O 2.269702 1.424778 2.105061 3.252161 2.084728 23 O 1.398012 1.422158 3.240029 2.103953 2.080912 21 22 23 21 H 0.000000 22 O 2.070234 0.000000 23 O 2.069745 2.282242 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 -2.122567 -0.713777 -0.724053 2 6 0 -1.174864 -1.360671 0.059875 3 6 0 -1.219840 1.354804 0.081240 4 6 0 -2.137630 0.687255 -0.722606 5 1 0 -2.669503 -1.262913 -1.488030 6 1 0 -1.046957 -2.438363 -0.030260 7 1 0 -1.137604 2.437699 -0.001026 8 1 0 -2.688159 1.227244 -1.490440 9 6 0 -0.748984 -0.782346 1.391763 10 1 0 0.255240 -1.148986 1.633789 11 1 0 -1.412244 -1.187658 2.168214 12 6 0 -0.813656 0.772673 1.417681 13 1 0 0.142507 1.204667 1.729829 14 1 0 -1.554134 1.097165 2.161872 15 6 0 0.740596 -0.672066 -0.946903 16 6 0 0.751211 0.726158 -0.933562 17 6 0 2.539698 -0.013507 0.228408 18 1 0 0.527155 -1.301750 -1.796366 19 1 0 0.546808 1.375148 -1.769639 20 1 0 3.454851 -0.037257 -0.393022 21 1 0 2.808876 -0.017316 1.288522 22 8 0 1.714238 -1.136923 -0.065774 23 8 0 1.771935 1.144571 -0.074789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9594537 1.0152894 0.9429188 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1309101578 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.81D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999488 -0.026393 -0.018103 -0.000125 Ang= -3.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487512058 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0093 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 -0.000058025 0.000918855 -0.001874327 2 6 -0.004539270 0.000386307 0.001732848 3 6 -0.002883667 -0.001867462 -0.001052852 4 6 -0.001112290 -0.001635865 -0.000195710 5 1 0.000125472 0.000027251 0.000044503 6 1 0.001109261 0.000437717 -0.000937155 7 1 0.000060900 -0.000164512 -0.000259241 8 1 0.000430743 0.000088560 0.000249769 9 6 0.001487073 -0.000172130 0.002926816 10 1 0.001557925 -0.000827475 0.000309073 11 1 0.000420402 0.000276462 -0.000371508 12 6 0.000444284 0.001012666 0.000518681 13 1 -0.000159248 0.000059568 0.000042495 14 1 -0.000113241 -0.000161708 0.000055051 15 6 0.005904835 -0.001629777 -0.000391660 16 6 0.000613785 0.005890640 0.001707810 17 6 0.002043550 0.000707466 -0.001321028 18 1 -0.000571214 0.000672925 0.000078217 19 1 -0.000046798 -0.001070965 -0.000227450 20 1 0.001664636 0.000010889 -0.000355688 21 1 0.001751182 0.000107068 0.000021619 22 8 -0.007718913 0.000009807 -0.001817306 23 8 -0.000411381 -0.003076286 0.001117043 ------------------------------------------------------------------- Cartesian Forces: Max 0.007718913 RMS 0.001815562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003061510 RMS 0.000982789 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04467 -0.00054 0.00180 0.00257 0.00765 Eigenvalues --- 0.01389 0.01473 0.01665 0.01763 0.02108 Eigenvalues --- 0.02400 0.02777 0.03222 0.03308 0.03408 Eigenvalues --- 0.03539 0.03946 0.04026 0.04256 0.04302 Eigenvalues --- 0.04601 0.05248 0.05411 0.05859 0.06755 Eigenvalues --- 0.06776 0.07527 0.07737 0.08617 0.08769 Eigenvalues --- 0.09605 0.09737 0.10740 0.10934 0.11129 Eigenvalues --- 0.11698 0.12034 0.14705 0.14882 0.17552 Eigenvalues --- 0.22077 0.22746 0.23698 0.23849 0.25102 Eigenvalues --- 0.26632 0.28008 0.30221 0.31889 0.32155 Eigenvalues --- 0.33563 0.33830 0.33929 0.34342 0.34463 Eigenvalues --- 0.34758 0.34848 0.34997 0.35141 0.35461 Eigenvalues --- 0.35679 0.39295 0.54664 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D32 D5 1 0.67919 0.52606 0.12452 0.11564 -0.11388 D76 D63 R17 D67 D73 1 -0.11378 0.11064 -0.10738 -0.10651 0.10126 RFO step: Lambda0=1.380463524D-04 Lambda=-2.07262532D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05319972 RMS(Int)= 0.01210705 Iteration 2 RMS(Cart)= 0.01550447 RMS(Int)= 0.00201027 Iteration 3 RMS(Cart)= 0.00037094 RMS(Int)= 0.00198116 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00198116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62608 0.00086 0.00000 -0.00413 -0.00359 2.62249 R2 2.64772 0.00084 0.00000 0.00534 0.00652 2.65425 R3 2.05655 0.00004 0.00000 0.00020 0.00020 2.05674 R4 2.05790 0.00034 0.00000 0.00018 0.00018 2.05808 R5 2.85953 0.00187 0.00000 0.00227 0.00198 2.86150 R6 4.29129 0.00030 0.00000 0.08730 0.08719 4.37847 R7 2.62810 -0.00061 0.00000 -0.00431 -0.00372 2.62438 R8 2.05815 0.00019 0.00000 -0.00006 -0.00006 2.05808 R9 2.85963 0.00128 0.00000 0.00354 0.00324 2.86287 R10 4.35460 -0.00231 0.00000 -0.01234 -0.01248 4.34212 R11 2.05645 -0.00001 0.00000 0.00008 0.00008 2.05653 R12 2.07136 -0.00162 0.00000 -0.00130 -0.00130 2.07005 R13 2.07618 0.00009 0.00000 0.00034 0.00034 2.07652 R14 2.94151 0.00051 0.00000 0.00267 0.00192 2.94343 R15 2.06863 0.00012 0.00000 0.00061 0.00061 2.06923 R16 2.07648 0.00001 0.00000 -0.00003 -0.00003 2.07646 R17 2.64246 -0.00026 0.00000 -0.01021 -0.01035 2.63210 R18 2.03849 0.00025 0.00000 -0.00190 -0.00190 2.03659 R19 2.63240 0.00178 0.00000 0.00047 0.00002 2.63242 R20 2.03704 0.00079 0.00000 0.00010 0.00010 2.03714 R21 2.64186 -0.00005 0.00000 -0.00461 -0.00398 2.63788 R22 2.09090 -0.00119 0.00000 -0.00893 -0.00893 2.08197 R23 2.06691 -0.00039 0.00000 0.00470 0.00470 2.07161 R24 2.69244 -0.00306 0.00000 -0.00024 -0.00080 2.69164 R25 2.68749 -0.00142 0.00000 0.00160 0.00170 2.68919 A1 2.06261 0.00007 0.00000 0.00577 0.00543 2.06804 A2 2.09886 0.00002 0.00000 -0.00106 -0.00091 2.09795 A3 2.09426 -0.00003 0.00000 -0.00341 -0.00321 2.09105 A4 2.08758 -0.00027 0.00000 -0.00777 -0.00721 2.08037 A5 2.10662 -0.00086 0.00000 -0.00366 -0.00365 2.10297 A6 1.75583 -0.00231 0.00000 -0.02913 -0.02975 1.72608 A7 2.00206 0.00082 0.00000 0.01400 0.01341 2.01547 A8 1.73587 0.00025 0.00000 0.00736 0.00713 1.74300 A9 1.60774 0.00299 0.00000 0.01878 0.01922 1.62697 A10 2.07536 -0.00006 0.00000 0.00218 0.00263 2.07799 A11 2.09781 -0.00051 0.00000 -0.00397 -0.00398 2.09384 A12 1.75076 -0.00212 0.00000 -0.01448 -0.01514 1.73562 A13 2.01410 0.00044 0.00000 0.00334 0.00291 2.01701 A14 1.74507 0.00013 0.00000 -0.00717 -0.00713 1.73794 A15 1.62521 0.00240 0.00000 0.01899 0.01953 1.64474 A16 2.06403 0.00042 0.00000 0.00156 0.00128 2.06531 A17 2.09542 -0.00038 0.00000 -0.00375 -0.00356 2.09186 A18 2.09845 -0.00002 0.00000 0.00126 0.00138 2.09983 A19 1.90113 0.00039 0.00000 0.00619 0.00611 1.90724 A20 1.88719 -0.00019 0.00000 -0.00383 -0.00391 1.88329 A21 1.96575 -0.00015 0.00000 0.00063 0.00089 1.96664 A22 1.84797 -0.00004 0.00000 -0.00273 -0.00268 1.84529 A23 1.94824 -0.00082 0.00000 -0.00144 -0.00169 1.94654 A24 1.90889 0.00082 0.00000 0.00086 0.00095 1.90984 A25 1.96140 0.00030 0.00000 0.00470 0.00490 1.96631 A26 1.91185 0.00037 0.00000 0.00101 0.00093 1.91278 A27 1.87931 -0.00052 0.00000 -0.00260 -0.00267 1.87664 A28 1.94196 -0.00058 0.00000 0.00283 0.00258 1.94454 A29 1.91164 0.00041 0.00000 -0.00210 -0.00197 1.90967 A30 1.85350 0.00001 0.00000 -0.00457 -0.00454 1.84896 A31 1.88114 -0.00089 0.00000 -0.01983 -0.01972 1.86143 A32 1.57601 0.00053 0.00000 -0.02474 -0.02495 1.55107 A33 1.78026 0.00196 0.00000 0.05442 0.05673 1.83700 A34 2.20521 0.00062 0.00000 0.01222 0.01274 2.21795 A35 1.89900 -0.00076 0.00000 0.00905 0.00530 1.90430 A36 2.02819 -0.00068 0.00000 -0.02431 -0.02185 2.00634 A37 1.84470 0.00158 0.00000 0.02126 0.02136 1.86607 A38 1.58593 -0.00143 0.00000 -0.02549 -0.02604 1.55989 A39 1.84663 -0.00083 0.00000 0.00222 0.00404 1.85067 A40 2.20579 0.00042 0.00000 0.00548 0.00645 2.21224 A41 1.88670 0.00093 0.00000 0.01522 0.01174 1.89843 A42 2.02050 -0.00102 0.00000 -0.02003 -0.01835 2.00215 A43 1.91849 0.00149 0.00000 0.00378 0.00356 1.92206 A44 1.92442 -0.00084 0.00000 -0.01203 -0.00925 1.91517 A45 1.92224 -0.00119 0.00000 -0.00744 -0.00495 1.91729 A46 1.91767 -0.00135 0.00000 -0.00498 -0.00251 1.91516 A47 1.92020 -0.00076 0.00000 -0.00766 -0.00489 1.91530 A48 1.86010 0.00264 0.00000 0.02877 0.01827 1.87837 A49 1.84671 -0.00084 0.00000 0.03667 0.02190 1.86861 A50 1.85606 -0.00171 0.00000 0.02687 0.01449 1.87055 D1 -2.99012 0.00005 0.00000 -0.00200 -0.00231 -2.99243 D2 0.61022 0.00061 0.00000 -0.01196 -0.01206 0.59816 D3 -1.11604 -0.00127 0.00000 -0.01505 -0.01538 -1.13142 D4 -0.09809 0.00032 0.00000 0.00330 0.00318 -0.09491 D5 -2.78094 0.00088 0.00000 -0.00666 -0.00657 -2.78751 D6 1.77599 -0.00100 0.00000 -0.00975 -0.00989 1.76610 D7 -0.01989 0.00022 0.00000 0.01544 0.01547 -0.00442 D8 2.88262 0.00030 0.00000 0.01132 0.01151 2.89413 D9 -2.91259 -0.00005 0.00000 0.00982 0.00967 -2.90293 D10 -0.01008 0.00002 0.00000 0.00569 0.00570 -0.00438 D11 -2.71202 -0.00004 0.00000 -0.00606 -0.00594 -2.71796 D12 1.57061 -0.00010 0.00000 -0.00404 -0.00387 1.56674 D13 -0.54073 -0.00091 0.00000 -0.00290 -0.00296 -0.54369 D14 0.86722 0.00074 0.00000 -0.01043 -0.01044 0.85678 D15 -1.13334 0.00069 0.00000 -0.00840 -0.00836 -1.14170 D16 3.03850 -0.00013 0.00000 -0.00726 -0.00745 3.03105 D17 -0.90291 -0.00106 0.00000 -0.02938 -0.02974 -0.93265 D18 -2.90347 -0.00112 0.00000 -0.02735 -0.02767 -2.93114 D19 1.26837 -0.00193 0.00000 -0.02621 -0.02676 1.24162 D20 0.99314 0.00081 0.00000 0.00178 0.00249 0.99564 D21 -1.25166 0.00015 0.00000 0.00402 0.00325 -1.24841 D22 2.99106 0.00050 0.00000 0.02880 0.02620 3.01726 D23 3.13529 -0.00014 0.00000 -0.01335 -0.01217 3.12313 D24 0.89050 -0.00080 0.00000 -0.01111 -0.01141 0.87908 D25 -1.14997 -0.00045 0.00000 0.01367 0.01154 -1.13843 D26 -1.13235 0.00133 0.00000 0.00563 0.00660 -1.12576 D27 2.90603 0.00067 0.00000 0.00786 0.00735 2.91338 D28 0.86557 0.00102 0.00000 0.03264 0.03030 0.89587 D29 3.01063 -0.00052 0.00000 -0.00726 -0.00705 3.00357 D30 0.10854 -0.00054 0.00000 -0.00242 -0.00237 0.10617 D31 -0.60820 -0.00070 0.00000 -0.00273 -0.00260 -0.61080 D32 2.77290 -0.00072 0.00000 0.00211 0.00209 2.77499 D33 1.13325 0.00070 0.00000 0.00976 0.01013 1.14338 D34 -1.76883 0.00067 0.00000 0.01460 0.01482 -1.75402 D35 0.61402 0.00020 0.00000 -0.01265 -0.01258 0.60144 D36 2.78205 -0.00007 0.00000 -0.00490 -0.00503 2.77702 D37 -1.49272 -0.00015 0.00000 -0.01119 -0.01135 -1.50407 D38 -2.98887 -0.00009 0.00000 -0.00848 -0.00826 -2.99713 D39 -0.82084 -0.00036 0.00000 -0.00074 -0.00071 -0.82155 D40 1.18757 -0.00044 0.00000 -0.00702 -0.00703 1.18055 D41 -1.19820 0.00132 0.00000 -0.00649 -0.00593 -1.20414 D42 0.96983 0.00105 0.00000 0.00126 0.00162 0.97144 D43 2.97824 0.00098 0.00000 -0.00503 -0.00470 2.97354 D44 -0.96556 -0.00050 0.00000 -0.01032 -0.01055 -0.97611 D45 1.27457 -0.00021 0.00000 -0.00878 -0.00841 1.26616 D46 -2.96420 -0.00188 0.00000 -0.03780 -0.03542 -2.99961 D47 -3.09607 0.00020 0.00000 -0.00565 -0.00640 -3.10247 D48 -0.85594 0.00049 0.00000 -0.00411 -0.00426 -0.86020 D49 1.18847 -0.00118 0.00000 -0.03313 -0.03126 1.15721 D50 1.15429 -0.00081 0.00000 -0.01226 -0.01265 1.14164 D51 -2.88877 -0.00052 0.00000 -0.01072 -0.01051 -2.89928 D52 -0.84435 -0.00219 0.00000 -0.03974 -0.03751 -0.88186 D53 -0.05145 0.00062 0.00000 0.01418 0.01418 -0.03726 D54 -2.20271 0.00036 0.00000 0.00728 0.00737 -2.19534 D55 2.03657 0.00044 0.00000 0.01250 0.01263 2.04920 D56 2.09369 0.00041 0.00000 0.02169 0.02160 2.11529 D57 -0.05757 0.00015 0.00000 0.01479 0.01479 -0.04278 D58 -2.10147 0.00023 0.00000 0.02001 0.02005 -2.08142 D59 -2.15034 0.00039 0.00000 0.01801 0.01789 -2.13245 D60 1.98158 0.00013 0.00000 0.01112 0.01108 1.99266 D61 -0.06232 0.00021 0.00000 0.01634 0.01634 -0.04599 D62 -0.01566 -0.00028 0.00000 0.00382 0.00368 -0.01199 D63 -1.81498 0.00012 0.00000 0.01759 0.01764 -1.79734 D64 1.95517 -0.00007 0.00000 0.02317 0.02426 1.97944 D65 1.80039 0.00000 0.00000 -0.03978 -0.03999 1.76040 D66 0.00108 0.00041 0.00000 -0.02600 -0.02603 -0.02496 D67 -2.51196 0.00021 0.00000 -0.02043 -0.01941 -2.53136 D68 -1.93326 -0.00177 0.00000 -0.05370 -0.05473 -1.98799 D69 2.55061 -0.00136 0.00000 -0.03992 -0.04077 2.50984 D70 0.03758 -0.00156 0.00000 -0.03435 -0.03415 0.00343 D71 -2.23425 0.00207 0.00000 0.18514 0.18535 -2.04890 D72 -0.24953 0.00169 0.00000 0.19164 0.19256 -0.05697 D73 2.36733 0.00062 0.00000 0.19180 0.19163 2.55896 D74 2.16040 0.00243 0.00000 -0.10649 -0.10733 2.05308 D75 0.19085 0.00061 0.00000 -0.13860 -0.13924 0.05161 D76 -2.39729 -0.00005 0.00000 -0.14233 -0.14194 -2.53923 D77 -1.72167 -0.00030 0.00000 -0.27743 -0.27605 -1.99772 D78 2.44427 -0.00074 0.00000 -0.27110 -0.27293 2.17135 D79 0.36437 -0.00063 0.00000 -0.27594 -0.27636 0.08801 D80 1.74436 -0.00030 0.00000 0.25581 0.25398 1.99834 D81 -2.42135 0.00029 0.00000 0.25070 0.25207 -2.16929 D82 -0.34310 -0.00020 0.00000 0.25734 0.25706 -0.08604 Item Value Threshold Converged? Maximum Force 0.003062 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.468739 0.001800 NO RMS Displacement 0.065549 0.001200 NO Predicted change in Energy=-1.418660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554374 1.551380 -0.053085 2 6 0 -2.491558 2.173858 0.759373 3 6 0 -2.436017 -0.550442 0.693937 4 6 0 -1.526525 0.147569 -0.089813 5 1 0 -1.018965 2.123100 -0.808762 6 1 0 -2.619130 3.253384 0.692567 7 1 0 -2.514138 -1.630593 0.578655 8 1 0 -0.973331 -0.362930 -0.875752 9 6 0 -2.901934 1.549741 2.076567 10 1 0 -3.899729 1.908609 2.351479 11 1 0 -2.224584 1.927558 2.854972 12 6 0 -2.841890 -0.006440 2.048358 13 1 0 -3.796791 -0.448909 2.350667 14 1 0 -2.101642 -0.356764 2.780956 15 6 0 -4.420055 1.478602 -0.320420 16 6 0 -4.388474 0.086206 -0.336724 17 6 0 -6.152548 0.732661 0.934860 18 1 0 -4.178970 2.143578 -1.133537 19 1 0 -4.137514 -0.543525 -1.174913 20 1 0 -7.172254 0.718741 0.517943 21 1 0 -6.192692 0.718797 2.030285 22 8 0 -5.468498 1.901446 0.493495 23 8 0 -5.423423 -0.396029 0.466323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387761 0.000000 3 C 2.398539 2.725651 0.000000 4 C 1.404567 2.399635 1.388762 0.000000 5 H 1.088382 2.151779 3.378456 2.162690 0.000000 6 H 2.141617 1.089089 3.808231 3.384079 2.468210 7 H 3.383074 3.808807 1.089091 2.141048 4.272081 8 H 2.163094 3.378452 2.153726 1.088271 2.487351 9 C 2.520186 1.514243 2.557247 2.924216 3.492769 10 H 3.377903 2.141986 3.307088 3.833179 4.281580 11 H 3.007904 2.126846 3.294733 3.511040 3.861955 12 C 2.915572 2.556935 1.514968 2.515090 4.002641 13 H 3.848065 3.333880 2.146339 3.386124 4.930876 14 H 3.460102 3.262343 2.122491 2.970930 4.495330 15 C 2.879043 2.316988 3.013692 3.193327 3.495893 16 C 3.203015 3.026220 2.297753 2.873235 3.965519 17 C 4.773839 3.938362 3.939162 4.774136 5.597072 18 H 2.899410 2.536017 3.692599 3.479781 3.176717 19 H 3.509948 3.719517 2.527397 2.910724 4.119503 20 H 5.707883 4.907603 4.906499 5.707001 6.449445 21 H 5.152438 4.175023 4.184423 5.156959 6.066276 22 O 3.967576 3.001179 3.904853 4.353790 4.641482 23 O 4.362536 3.909735 3.000041 3.973739 5.231740 6 7 8 9 10 6 H 0.000000 7 H 4.886434 0.000000 8 H 4.271535 2.469079 0.000000 9 C 2.213106 3.536757 4.011734 0.000000 10 H 2.490049 4.193891 4.913117 1.095425 0.000000 11 H 2.566998 4.233899 4.553051 1.098846 1.749278 12 C 3.537549 2.214796 3.488412 1.557595 2.208692 13 H 4.224116 2.486283 4.288251 2.206921 2.359764 14 H 4.202658 2.577387 3.826831 2.184352 2.923950 15 C 2.723844 3.756054 3.947092 2.838185 2.755846 16 C 3.771079 2.701565 3.486470 3.189939 3.284275 17 C 4.347159 4.353146 5.594902 3.540848 2.909443 18 H 2.645643 4.466277 4.077396 3.505457 3.504072 19 H 4.495497 2.625275 3.183421 4.059624 4.301738 20 H 5.214005 5.217385 6.445079 4.621201 3.935360 21 H 4.580826 4.599850 6.070990 3.394362 2.603171 22 O 3.160105 4.605519 5.216203 3.035962 2.431706 23 O 4.607978 3.162390 4.648180 3.568867 3.344670 11 12 13 14 15 11 H 0.000000 12 C 2.184501 0.000000 13 H 2.893744 1.094991 0.000000 14 H 2.288825 1.098814 1.751334 0.000000 15 C 3.886485 3.210462 3.352381 4.285106 0.000000 16 C 4.273163 2.844139 2.803303 3.891755 1.392849 17 C 4.532495 3.570240 2.991690 4.583095 2.265764 18 H 4.446852 4.066303 4.359670 5.088247 1.077717 19 H 5.099562 3.515193 3.543270 4.452927 2.213365 20 H 5.603783 4.649743 4.014478 5.655886 2.975709 21 H 4.229314 3.428436 2.684497 4.296164 3.040619 22 O 4.012510 3.599543 3.430432 4.654859 1.393014 23 O 4.619229 3.052693 2.489876 4.048864 2.267146 16 17 18 19 20 16 C 0.000000 17 C 2.268654 0.000000 18 H 2.216209 3.188097 0.000000 19 H 1.078009 3.184361 2.687742 0.000000 20 H 2.979931 1.101732 3.703687 3.697124 0.000000 21 H 3.042714 1.096249 4.011838 4.011298 1.801866 22 O 2.269540 1.424355 2.090153 3.245457 2.074168 23 O 1.395907 1.423057 3.249279 2.090209 2.074556 21 22 23 21 H 0.000000 22 O 2.069986 0.000000 23 O 2.068958 2.298078 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 -2.112103 -0.710278 -0.730999 2 6 0 -1.199384 -1.365301 0.083721 3 6 0 -1.198996 1.360280 0.063995 4 6 0 -2.111090 0.694227 -0.744161 5 1 0 -2.648082 -1.258193 -1.503715 6 1 0 -1.092681 -2.445935 0.000298 7 1 0 -1.097454 2.440392 -0.031744 8 1 0 -2.642576 1.229024 -1.528920 9 6 0 -0.795371 -0.771871 1.416968 10 1 0 0.190946 -1.155598 1.699615 11 1 0 -1.491268 -1.148780 2.179287 12 6 0 -0.823590 0.785466 1.414472 13 1 0 0.135626 1.203212 1.737580 14 1 0 -1.567016 1.138496 2.142539 15 6 0 0.757991 -0.691556 -0.957040 16 6 0 0.754752 0.701271 -0.950030 17 6 0 2.487061 -0.002304 0.334834 18 1 0 0.515187 -1.337742 -1.784666 19 1 0 0.528561 1.349964 -1.780776 20 1 0 3.512696 -0.002218 -0.067515 21 1 0 2.511810 -0.007635 1.430790 22 8 0 1.785945 -1.149311 -0.135906 23 8 0 1.787635 1.148737 -0.124511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9254995 1.0080215 0.9410641 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1088868367 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.03D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.004452 0.005992 0.001385 Ang= 0.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488404960 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0094 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 0.000007634 0.001006298 -0.000371435 2 6 -0.000781997 -0.000161470 -0.000014628 3 6 -0.000449868 -0.000095106 -0.000453792 4 6 -0.000202696 -0.001135021 -0.000141430 5 1 0.000059210 0.000037203 0.000053342 6 1 0.000070905 0.000073517 -0.000076840 7 1 -0.000028574 -0.000073495 0.000075899 8 1 0.000117904 -0.000012076 0.000077084 9 6 -0.000075352 -0.000027264 0.000068518 10 1 -0.000197949 -0.000054238 0.000043917 11 1 0.000038061 0.000013269 -0.000117483 12 6 -0.000035053 0.000222354 -0.000208173 13 1 -0.000403568 0.000014058 -0.000097069 14 1 -0.000166617 -0.000055071 0.000063835 15 6 0.000764646 -0.001686882 0.000515790 16 6 -0.000240009 0.002385089 0.000936907 17 6 0.000055197 -0.000009708 -0.000061690 18 1 -0.000115359 0.000039780 0.000011527 19 1 0.000112039 -0.000118757 0.000046024 20 1 -0.000215506 -0.000051919 0.000184052 21 1 0.000238971 0.000083644 -0.000066399 22 8 0.000360748 0.000039300 -0.000256168 23 8 0.001087232 -0.000433506 -0.000211789 ------------------------------------------------------------------- Cartesian Forces: Max 0.002385089 RMS 0.000483315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001623365 RMS 0.000288306 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04314 -0.00061 0.00162 0.00257 0.00742 Eigenvalues --- 0.01389 0.01468 0.01677 0.01764 0.02109 Eigenvalues --- 0.02413 0.02780 0.03218 0.03336 0.03397 Eigenvalues --- 0.03540 0.03944 0.04028 0.04259 0.04309 Eigenvalues --- 0.04554 0.05251 0.05421 0.05813 0.06693 Eigenvalues --- 0.06767 0.07449 0.07735 0.08493 0.08775 Eigenvalues --- 0.09615 0.09770 0.10779 0.10941 0.11152 Eigenvalues --- 0.11723 0.12040 0.14714 0.14938 0.17572 Eigenvalues --- 0.22083 0.22760 0.23700 0.23860 0.25820 Eigenvalues --- 0.27281 0.28029 0.30291 0.31889 0.32602 Eigenvalues --- 0.33563 0.33881 0.33929 0.34358 0.34486 Eigenvalues --- 0.34758 0.34849 0.35000 0.35139 0.35461 Eigenvalues --- 0.35679 0.39605 0.54653 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D32 D5 1 0.67170 0.53101 -0.12062 0.11875 -0.11742 D69 R17 D73 D63 D31 1 0.11665 -0.11479 0.10295 0.10290 0.10101 RFO step: Lambda0=1.910192833D-05 Lambda=-9.46135274D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08782815 RMS(Int)= 0.01405137 Iteration 2 RMS(Cart)= 0.01909249 RMS(Int)= 0.00195365 Iteration 3 RMS(Cart)= 0.00049950 RMS(Int)= 0.00190033 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00190033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62249 0.00019 0.00000 -0.00317 -0.00251 2.61997 R2 2.65425 0.00100 0.00000 0.01056 0.01189 2.66614 R3 2.05674 0.00001 0.00000 -0.00027 -0.00027 2.05648 R4 2.05808 0.00007 0.00000 0.00046 0.00046 2.05854 R5 2.86150 0.00003 0.00000 0.00155 0.00121 2.86271 R6 4.37847 -0.00097 0.00000 -0.01181 -0.01190 4.36657 R7 2.62438 -0.00007 0.00000 -0.00722 -0.00660 2.61777 R8 2.05808 0.00007 0.00000 0.00078 0.00078 2.05886 R9 2.86287 0.00003 0.00000 0.00197 0.00168 2.86455 R10 4.34212 -0.00121 0.00000 0.02372 0.02352 4.36564 R11 2.05653 0.00001 0.00000 -0.00004 -0.00004 2.05650 R12 2.07005 0.00017 0.00000 0.00170 0.00170 2.07176 R13 2.07652 -0.00006 0.00000 -0.00041 -0.00041 2.07610 R14 2.94343 -0.00006 0.00000 0.00123 0.00041 2.94383 R15 2.06923 0.00032 0.00000 0.00210 0.00210 2.07133 R16 2.07646 -0.00005 0.00000 -0.00023 -0.00023 2.07623 R17 2.63210 -0.00162 0.00000 -0.03840 -0.03864 2.59346 R18 2.03659 -0.00001 0.00000 -0.00125 -0.00125 2.03534 R19 2.63242 -0.00042 0.00000 -0.00538 -0.00480 2.62762 R20 2.03714 0.00006 0.00000 -0.00248 -0.00248 2.03466 R21 2.63788 -0.00077 0.00000 -0.01314 -0.01355 2.62433 R22 2.08197 0.00013 0.00000 -0.00531 -0.00531 2.07666 R23 2.07161 -0.00008 0.00000 0.00543 0.00543 2.07704 R24 2.69164 -0.00006 0.00000 0.00565 0.00574 2.69738 R25 2.68919 -0.00002 0.00000 0.00570 0.00518 2.69436 A1 2.06804 -0.00023 0.00000 0.00121 0.00089 2.06893 A2 2.09795 0.00010 0.00000 0.00160 0.00170 2.09964 A3 2.09105 0.00012 0.00000 0.00070 0.00083 2.09188 A4 2.08037 -0.00016 0.00000 0.00208 0.00265 2.08302 A5 2.10297 0.00022 0.00000 0.00074 0.00071 2.10368 A6 1.72608 0.00024 0.00000 0.01792 0.01707 1.74314 A7 2.01547 0.00001 0.00000 0.00182 0.00123 2.01669 A8 1.74300 0.00023 0.00000 -0.00162 -0.00152 1.74147 A9 1.62697 -0.00064 0.00000 -0.02820 -0.02755 1.59941 A10 2.07799 -0.00013 0.00000 0.00353 0.00408 2.08207 A11 2.09384 0.00024 0.00000 0.00669 0.00650 2.10033 A12 1.73562 0.00025 0.00000 0.00101 0.00037 1.73599 A13 2.01701 -0.00001 0.00000 -0.00202 -0.00255 2.01446 A14 1.73794 0.00025 0.00000 0.00755 0.00770 1.74564 A15 1.64474 -0.00073 0.00000 -0.02698 -0.02655 1.61818 A16 2.06531 -0.00015 0.00000 0.00142 0.00108 2.06639 A17 2.09186 0.00004 0.00000 -0.00007 0.00011 2.09197 A18 2.09983 0.00010 0.00000 0.00078 0.00092 2.10075 A19 1.90724 -0.00001 0.00000 -0.00007 -0.00011 1.90713 A20 1.88329 0.00000 0.00000 -0.00136 -0.00143 1.88185 A21 1.96664 0.00001 0.00000 0.00023 0.00039 1.96703 A22 1.84529 0.00004 0.00000 -0.00008 -0.00005 1.84524 A23 1.94654 -0.00008 0.00000 0.00544 0.00519 1.95174 A24 1.90984 0.00004 0.00000 -0.00441 -0.00427 1.90557 A25 1.96631 0.00008 0.00000 0.00374 0.00394 1.97025 A26 1.91278 -0.00001 0.00000 -0.00370 -0.00378 1.90900 A27 1.87664 -0.00001 0.00000 0.00234 0.00228 1.87892 A28 1.94454 -0.00009 0.00000 0.00359 0.00333 1.94787 A29 1.90967 0.00000 0.00000 -0.00101 -0.00087 1.90880 A30 1.84896 0.00003 0.00000 -0.00557 -0.00554 1.84343 A31 1.86143 0.00015 0.00000 0.01328 0.01293 1.87435 A32 1.55107 0.00020 0.00000 -0.01460 -0.01496 1.53611 A33 1.83700 -0.00055 0.00000 -0.00941 -0.00715 1.82985 A34 2.21795 -0.00010 0.00000 0.01217 0.01297 2.23092 A35 1.90430 0.00019 0.00000 0.00609 0.00307 1.90737 A36 2.00634 -0.00002 0.00000 -0.01310 -0.01155 1.99479 A37 1.86607 0.00044 0.00000 -0.00171 -0.00183 1.86424 A38 1.55989 -0.00007 0.00000 -0.00802 -0.00832 1.55157 A39 1.85067 -0.00089 0.00000 -0.01212 -0.00970 1.84097 A40 2.21224 -0.00011 0.00000 0.00857 0.00944 2.22168 A41 1.89843 0.00047 0.00000 0.01359 0.01004 1.90847 A42 2.00215 -0.00013 0.00000 -0.01017 -0.00850 1.99365 A43 1.92206 -0.00001 0.00000 -0.00726 -0.00741 1.91465 A44 1.91517 0.00020 0.00000 0.00812 0.01135 1.92652 A45 1.91729 0.00009 0.00000 -0.00001 0.00300 1.92030 A46 1.91516 -0.00013 0.00000 -0.00233 -0.00067 1.91449 A47 1.91530 0.00004 0.00000 0.00436 0.00622 1.92152 A48 1.87837 -0.00020 0.00000 -0.00272 -0.01247 1.86590 A49 1.86861 -0.00021 0.00000 0.00544 -0.00648 1.86213 A50 1.87055 -0.00024 0.00000 0.00495 -0.00913 1.86142 D1 -2.99243 0.00002 0.00000 0.00351 0.00334 -2.98909 D2 0.59816 -0.00016 0.00000 -0.00862 -0.00869 0.58947 D3 -1.13142 0.00039 0.00000 0.01355 0.01328 -1.11814 D4 -0.09491 0.00000 0.00000 0.01974 0.01969 -0.07522 D5 -2.78751 -0.00018 0.00000 0.00760 0.00766 -2.77985 D6 1.76610 0.00037 0.00000 0.02978 0.02963 1.79573 D7 -0.00442 0.00004 0.00000 0.00506 0.00505 0.00063 D8 2.89413 -0.00001 0.00000 0.01493 0.01503 2.90916 D9 -2.90293 0.00006 0.00000 -0.01123 -0.01135 -2.91427 D10 -0.00438 0.00001 0.00000 -0.00136 -0.00137 -0.00575 D11 -2.71796 0.00013 0.00000 -0.01625 -0.01609 -2.73405 D12 1.56674 0.00008 0.00000 -0.01540 -0.01521 1.55153 D13 -0.54369 0.00002 0.00000 -0.00909 -0.00915 -0.55284 D14 0.85678 -0.00001 0.00000 -0.02804 -0.02804 0.82874 D15 -1.14170 -0.00005 0.00000 -0.02718 -0.02717 -1.16887 D16 3.03105 -0.00011 0.00000 -0.02087 -0.02110 3.00995 D17 -0.93265 0.00005 0.00000 -0.01240 -0.01282 -0.94547 D18 -2.93114 0.00001 0.00000 -0.01154 -0.01194 -2.94308 D19 1.24162 -0.00005 0.00000 -0.00524 -0.00588 1.23574 D20 0.99564 0.00000 0.00000 -0.04568 -0.04551 0.95013 D21 -1.24841 0.00000 0.00000 -0.05613 -0.05654 -1.30494 D22 3.01726 0.00002 0.00000 -0.03718 -0.03959 2.97768 D23 3.12313 -0.00003 0.00000 -0.03854 -0.03790 3.08523 D24 0.87908 -0.00003 0.00000 -0.04899 -0.04893 0.83016 D25 -1.13843 -0.00001 0.00000 -0.03004 -0.03198 -1.17041 D26 -1.12576 -0.00013 0.00000 -0.04319 -0.04275 -1.16851 D27 2.91338 -0.00012 0.00000 -0.05364 -0.05378 2.85960 D28 0.89587 -0.00010 0.00000 -0.03469 -0.03683 0.85903 D29 3.00357 -0.00008 0.00000 -0.00276 -0.00260 3.00098 D30 0.10617 -0.00002 0.00000 -0.01255 -0.01251 0.09366 D31 -0.61080 0.00016 0.00000 0.01595 0.01612 -0.59468 D32 2.77499 0.00021 0.00000 0.00616 0.00620 2.78119 D33 1.14338 -0.00049 0.00000 -0.01360 -0.01344 1.12994 D34 -1.75402 -0.00043 0.00000 -0.02339 -0.02335 -1.77737 D35 0.60144 -0.00012 0.00000 -0.03201 -0.03195 0.56950 D36 2.77702 -0.00018 0.00000 -0.02742 -0.02762 2.74941 D37 -1.50407 -0.00016 0.00000 -0.03462 -0.03484 -1.53891 D38 -2.99713 0.00008 0.00000 -0.01258 -0.01231 -3.00944 D39 -0.82155 0.00001 0.00000 -0.00800 -0.00798 -0.82953 D40 1.18055 0.00004 0.00000 -0.01519 -0.01521 1.16534 D41 -1.20414 -0.00002 0.00000 -0.01815 -0.01745 -1.22158 D42 0.97144 -0.00009 0.00000 -0.01357 -0.01312 0.95832 D43 2.97354 -0.00006 0.00000 -0.02076 -0.02034 2.95320 D44 -0.97611 0.00003 0.00000 -0.02981 -0.03021 -1.00632 D45 1.26616 -0.00002 0.00000 -0.02408 -0.02367 1.24249 D46 -2.99961 -0.00028 0.00000 -0.03878 -0.03622 -3.03583 D47 -3.10247 0.00002 0.00000 -0.03612 -0.03700 -3.13946 D48 -0.86020 -0.00003 0.00000 -0.03039 -0.03045 -0.89065 D49 1.15721 -0.00029 0.00000 -0.04509 -0.04300 1.11421 D50 1.14164 0.00016 0.00000 -0.02919 -0.02963 1.11202 D51 -2.89928 0.00011 0.00000 -0.02347 -0.02308 -2.92236 D52 -0.88186 -0.00016 0.00000 -0.03816 -0.03563 -0.91749 D53 -0.03726 0.00008 0.00000 0.02736 0.02732 -0.00994 D54 -2.19534 0.00011 0.00000 0.02669 0.02679 -2.16855 D55 2.04920 0.00012 0.00000 0.03201 0.03214 2.08135 D56 2.11529 0.00002 0.00000 0.03156 0.03143 2.14673 D57 -0.04278 0.00005 0.00000 0.03090 0.03090 -0.01188 D58 -2.08142 0.00006 0.00000 0.03622 0.03626 -2.04517 D59 -2.13245 0.00005 0.00000 0.03196 0.03180 -2.10066 D60 1.99266 0.00007 0.00000 0.03129 0.03126 2.02392 D61 -0.04599 0.00008 0.00000 0.03661 0.03662 -0.00937 D62 -0.01199 -0.00004 0.00000 0.04031 0.04046 0.02847 D63 -1.79734 -0.00025 0.00000 0.04838 0.04867 -1.74867 D64 1.97944 -0.00062 0.00000 0.03194 0.03309 2.01253 D65 1.76040 0.00031 0.00000 0.03747 0.03733 1.79773 D66 -0.02496 0.00009 0.00000 0.04554 0.04555 0.02059 D67 -2.53136 -0.00028 0.00000 0.02911 0.02997 -2.50140 D68 -1.98799 0.00044 0.00000 0.04161 0.04070 -1.94730 D69 2.50984 0.00023 0.00000 0.04968 0.04891 2.55875 D70 0.00343 -0.00014 0.00000 0.03325 0.03333 0.03676 D71 -2.04890 0.00016 0.00000 0.12488 0.12619 -1.92272 D72 -0.05697 0.00014 0.00000 0.13822 0.13887 0.08190 D73 2.55896 0.00021 0.00000 0.15055 0.15037 2.70933 D74 2.05308 0.00036 0.00000 -0.19292 -0.19408 1.85900 D75 0.05161 0.00009 0.00000 -0.19123 -0.19172 -0.14012 D76 -2.53923 -0.00021 0.00000 -0.21173 -0.21123 -2.75046 D77 -1.99772 -0.00021 0.00000 -0.25789 -0.25621 -2.25393 D78 2.17135 -0.00024 0.00000 -0.25258 -0.25382 1.91752 D79 0.08801 -0.00010 0.00000 -0.25490 -0.25361 -0.16560 D80 1.99834 0.00019 0.00000 0.28329 0.28128 2.27961 D81 -2.16929 0.00027 0.00000 0.27707 0.27800 -1.89129 D82 -0.08604 0.00002 0.00000 0.27512 0.27332 0.18728 Item Value Threshold Converged? Maximum Force 0.001623 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.743703 0.001800 NO RMS Displacement 0.102906 0.001200 NO Predicted change in Energy=-6.895394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543779 1.543384 -0.033673 2 6 0 -2.505716 2.179353 0.736009 3 6 0 -2.465066 -0.552066 0.693432 4 6 0 -1.522274 0.132857 -0.055559 5 1 0 -0.965609 2.105417 -0.764499 6 1 0 -2.628248 3.258575 0.652858 7 1 0 -2.548424 -1.633043 0.585937 8 1 0 -0.931868 -0.388453 -0.806523 9 6 0 -2.977721 1.566685 2.038590 10 1 0 -3.975949 1.951259 2.278542 11 1 0 -2.318533 1.929438 2.839129 12 6 0 -2.946907 0.009337 2.016489 13 1 0 -3.927556 -0.417182 2.257010 14 1 0 -2.266674 -0.352761 2.799619 15 6 0 -4.415929 1.481794 -0.361160 16 6 0 -4.382566 0.110723 -0.411517 17 6 0 -6.029886 0.699702 1.015257 18 1 0 -4.173644 2.177650 -1.146737 19 1 0 -4.089868 -0.504520 -1.245228 20 1 0 -7.119064 0.689700 0.869577 21 1 0 -5.799141 0.648691 2.088676 22 8 0 -5.464627 1.885858 0.457613 23 8 0 -5.435988 -0.402800 0.333590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386431 0.000000 3 C 2.401742 2.732053 0.000000 4 C 1.410861 2.404555 1.385267 0.000000 5 H 1.088241 2.151493 3.381738 2.168747 0.000000 6 H 2.142260 1.089334 3.814349 3.390450 2.470434 7 H 3.388646 3.815588 1.089502 2.140772 4.278442 8 H 2.168808 3.383790 2.151124 1.088251 2.494452 9 C 2.520120 1.514882 2.561517 2.925687 3.492296 10 H 3.380555 2.143133 3.325955 3.843843 4.283224 11 H 3.000379 2.126173 3.283801 3.498707 3.853247 12 C 2.919801 2.557978 1.515857 2.517582 4.006618 13 H 3.843624 3.328223 2.145191 3.381700 4.926069 14 H 3.485037 3.275244 2.124877 2.990317 4.520879 15 C 2.891416 2.310688 3.009089 3.207220 3.529348 16 C 3.202186 3.019704 2.310197 2.882441 3.972278 17 C 4.683718 3.832378 3.791891 4.667604 5.548916 18 H 2.925302 2.515296 3.709017 3.521592 3.231534 19 H 3.484874 3.692968 2.529950 2.900707 4.099252 20 H 5.712131 4.849730 4.820031 5.700000 6.522228 21 H 4.838693 3.875472 3.808488 4.812008 5.798766 22 O 3.966321 2.986435 3.872525 4.344940 4.667218 23 O 4.367128 3.926315 2.996355 3.969322 5.242255 6 7 8 9 10 6 H 0.000000 7 H 4.892727 0.000000 8 H 4.278822 2.470062 0.000000 9 C 2.214695 3.540163 4.012823 0.000000 10 H 2.483591 4.213070 4.925272 1.096327 0.000000 11 H 2.577267 4.221492 4.537206 1.098627 1.749788 12 C 3.538161 2.214199 3.491134 1.557810 2.213292 13 H 4.215768 2.484513 4.284881 2.210345 2.369033 14 H 4.216760 2.572721 3.845418 2.183810 2.915758 15 C 2.716798 3.753235 3.979303 2.799008 2.716985 16 C 3.757592 2.720241 3.508921 3.177489 3.284711 17 C 4.272038 4.212670 5.522025 3.333854 2.716789 18 H 2.606759 4.490532 4.148463 3.456850 3.438440 19 H 4.460937 2.646277 3.190439 4.038592 4.296602 20 H 5.178177 5.134816 6.500240 4.391630 3.668226 21 H 4.350590 4.246374 5.757447 2.967429 2.248725 22 O 3.157138 4.572021 5.226513 2.964129 2.352918 23 O 4.625041 3.148841 4.646199 3.581755 3.384693 11 12 13 14 15 11 H 0.000000 12 C 2.181371 0.000000 13 H 2.904211 1.096103 0.000000 14 H 2.283130 1.098691 1.748457 0.000000 15 C 3.852441 3.159014 3.270998 4.239741 0.000000 16 C 4.258480 2.822518 2.758034 3.873397 1.372401 17 C 4.314267 3.314186 2.684990 4.295741 2.260763 18 H 4.403427 4.026470 4.287097 5.060952 1.077056 19 H 5.073830 3.494168 3.507085 4.439353 2.198485 20 H 5.334902 4.380090 3.651832 5.325173 3.073933 21 H 3.783930 2.923906 2.160382 3.739875 2.934115 22 O 3.946064 3.505758 3.302182 4.552286 1.390477 23 O 4.629858 3.032743 2.444405 4.016012 2.252752 16 17 18 19 20 16 C 0.000000 17 C 2.257486 0.000000 18 H 2.203720 3.210013 0.000000 19 H 1.076695 3.213038 2.685285 0.000000 20 H 3.076497 1.098922 3.867171 3.882600 0.000000 21 H 2.923535 1.099124 3.930376 3.920003 1.797242 22 O 2.253297 1.427393 2.079836 3.240917 2.082707 23 O 1.388736 1.425796 3.231657 2.077270 2.076916 21 22 23 21 H 0.000000 22 O 2.074331 0.000000 23 O 2.077941 2.292195 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 -2.140956 -0.642611 -0.713721 2 6 0 -1.205351 -1.361679 0.014134 3 6 0 -1.159795 1.365836 0.164817 4 6 0 -2.117944 0.765909 -0.635809 5 1 0 -2.730948 -1.132927 -1.485581 6 1 0 -1.116178 -2.435697 -0.144554 7 1 0 -1.041685 2.448495 0.134565 8 1 0 -2.685959 1.357493 -1.351127 9 6 0 -0.724212 -0.857853 1.359323 10 1 0 0.259585 -1.290045 1.576778 11 1 0 -1.400530 -1.255003 2.128640 12 6 0 -0.705888 0.697359 1.447365 13 1 0 0.285832 1.074343 1.722713 14 1 0 -1.380321 1.024782 2.250519 15 6 0 0.734112 -0.649688 -1.020678 16 6 0 0.744248 0.721882 -0.974022 17 6 0 2.361371 -0.018579 0.416256 18 1 0 0.476037 -1.280273 -1.854829 19 1 0 0.477366 1.403463 -1.763637 20 1 0 3.451398 -0.033061 0.277470 21 1 0 2.124210 -0.036134 1.489345 22 8 0 1.763350 -1.143781 -0.226974 23 8 0 1.807610 1.147669 -0.188813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9222266 1.0336585 0.9647738 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.8087113059 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.94D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999623 -0.025517 -0.008797 0.005021 Ang= -3.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487715453 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0092 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 -0.000402697 -0.000517981 0.000971433 2 6 0.001417738 -0.001060551 0.000261310 3 6 0.001319871 -0.000080741 0.000532680 4 6 -0.000126292 0.001205358 0.000854047 5 1 -0.000421634 -0.000122824 -0.000384300 6 1 0.000379288 -0.000113768 0.000077462 7 1 -0.000109650 0.000271376 -0.000232161 8 1 -0.000192971 0.000136947 -0.000177031 9 6 0.001127534 0.000468231 0.001237621 10 1 0.001481268 -0.000264653 0.000321903 11 1 0.000256766 0.000180185 0.000005526 12 6 0.000104805 -0.000485876 0.000476476 13 1 0.001448768 -0.000336234 0.000216562 14 1 0.000193813 0.000134105 0.000083423 15 6 0.000404617 0.013144241 -0.000864261 16 6 0.001087307 -0.011382394 -0.003849155 17 6 0.000062641 0.000246462 -0.001013533 18 1 0.000168857 -0.000297705 -0.000217072 19 1 0.000026428 -0.000140236 -0.000420101 20 1 0.001083406 0.000270152 -0.001257073 21 1 -0.000310657 0.000026620 -0.000507358 22 8 -0.005191025 -0.000252194 0.000202723 23 8 -0.003808180 -0.001028521 0.003680878 ------------------------------------------------------------------- Cartesian Forces: Max 0.013144241 RMS 0.002401255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011082291 RMS 0.001484838 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04147 -0.00815 0.00106 0.00247 0.00548 Eigenvalues --- 0.01384 0.01501 0.01672 0.01767 0.02086 Eigenvalues --- 0.02439 0.02775 0.03263 0.03362 0.03397 Eigenvalues --- 0.03551 0.03935 0.04031 0.04265 0.04303 Eigenvalues --- 0.04641 0.05245 0.05408 0.05903 0.06762 Eigenvalues --- 0.06917 0.07725 0.07784 0.08606 0.08763 Eigenvalues --- 0.09652 0.09773 0.10785 0.10979 0.11156 Eigenvalues --- 0.11703 0.12033 0.14829 0.16426 0.17566 Eigenvalues --- 0.22069 0.22762 0.23683 0.23867 0.26013 Eigenvalues --- 0.27797 0.28041 0.30785 0.31889 0.32650 Eigenvalues --- 0.33563 0.33895 0.33935 0.34363 0.34496 Eigenvalues --- 0.34759 0.34849 0.34998 0.35157 0.35464 Eigenvalues --- 0.35680 0.39739 0.54663 Eigenvectors required to have negative eigenvalues: R10 R6 D69 R17 D76 1 0.67502 0.50066 0.14627 -0.13155 -0.12304 D63 D32 D67 D31 D5 1 0.11830 0.11350 -0.11348 0.10743 -0.10638 RFO step: Lambda0=2.380593402D-05 Lambda=-8.34916412D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08973866 RMS(Int)= 0.00403903 Iteration 2 RMS(Cart)= 0.00490962 RMS(Int)= 0.00086702 Iteration 3 RMS(Cart)= 0.00001424 RMS(Int)= 0.00086697 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61997 -0.00119 0.00000 -0.00248 -0.00142 2.61855 R2 2.66614 -0.00131 0.00000 -0.01604 -0.01414 2.65200 R3 2.05648 -0.00003 0.00000 -0.00056 -0.00056 2.05592 R4 2.05854 -0.00016 0.00000 -0.00049 -0.00049 2.05806 R5 2.86271 0.00064 0.00000 0.00085 0.00081 2.86353 R6 4.36657 0.00391 0.00000 -0.14032 -0.14049 4.22608 R7 2.61777 -0.00058 0.00000 -0.00518 -0.00443 2.61334 R8 2.05886 -0.00024 0.00000 -0.00207 -0.00207 2.05679 R9 2.86455 0.00019 0.00000 -0.00361 -0.00456 2.86000 R10 4.36564 0.00306 0.00000 0.11263 0.11243 4.47807 R11 2.05650 -0.00005 0.00000 0.00001 0.00001 2.05651 R12 2.07176 -0.00137 0.00000 -0.00652 -0.00652 2.06524 R13 2.07610 0.00022 0.00000 -0.00022 -0.00022 2.07589 R14 2.94383 0.00086 0.00000 0.00115 -0.00012 2.94371 R15 2.07133 -0.00112 0.00000 -0.00324 -0.00324 2.06810 R16 2.07623 0.00014 0.00000 0.00167 0.00167 2.07790 R17 2.59346 0.01108 0.00000 0.11852 0.11722 2.71068 R18 2.03534 0.00000 0.00000 0.00182 0.00182 2.03716 R19 2.62762 0.00263 0.00000 0.01113 0.01089 2.63851 R20 2.03466 0.00041 0.00000 -0.00086 -0.00086 2.03380 R21 2.62433 0.00384 0.00000 -0.00398 -0.00415 2.62018 R22 2.07666 -0.00091 0.00000 0.00037 0.00037 2.07703 R23 2.07704 -0.00056 0.00000 -0.00203 -0.00203 2.07501 R24 2.69738 -0.00024 0.00000 -0.00513 -0.00457 2.69282 R25 2.69436 -0.00004 0.00000 -0.00221 -0.00164 2.69272 A1 2.06893 0.00081 0.00000 -0.00241 -0.00304 2.06589 A2 2.09964 -0.00040 0.00000 0.00256 0.00245 2.10209 A3 2.09188 -0.00032 0.00000 0.00845 0.00834 2.10022 A4 2.08302 0.00041 0.00000 -0.02124 -0.02091 2.06211 A5 2.10368 -0.00117 0.00000 -0.01766 -0.01979 2.08388 A6 1.74314 -0.00163 0.00000 0.02153 0.02101 1.76415 A7 2.01669 0.00029 0.00000 0.00965 0.00870 2.02539 A8 1.74147 -0.00115 0.00000 -0.03173 -0.03145 1.71002 A9 1.59941 0.00398 0.00000 0.08123 0.08131 1.68072 A10 2.08207 0.00065 0.00000 -0.00025 0.00037 2.08244 A11 2.10033 -0.00116 0.00000 0.00287 0.00307 2.10340 A12 1.73599 -0.00180 0.00000 -0.05985 -0.06125 1.67474 A13 2.01446 0.00012 0.00000 0.00073 -0.00009 2.01437 A14 1.74564 -0.00113 0.00000 0.00744 0.00761 1.75325 A15 1.61818 0.00389 0.00000 0.04815 0.04890 1.66708 A16 2.06639 0.00068 0.00000 -0.00156 -0.00242 2.06398 A17 2.09197 -0.00031 0.00000 0.00583 0.00593 2.09790 A18 2.10075 -0.00029 0.00000 0.00314 0.00330 2.10405 A19 1.90713 0.00020 0.00000 0.01483 0.01489 1.92201 A20 1.88185 -0.00018 0.00000 -0.01290 -0.01270 1.86915 A21 1.96703 -0.00003 0.00000 -0.01231 -0.01277 1.95427 A22 1.84524 -0.00016 0.00000 0.00676 0.00674 1.85198 A23 1.95174 -0.00003 0.00000 0.00216 0.00208 1.95382 A24 1.90557 0.00018 0.00000 0.00199 0.00218 1.90775 A25 1.97025 0.00006 0.00000 0.00183 0.00058 1.97083 A26 1.90900 0.00000 0.00000 -0.00553 -0.00497 1.90404 A27 1.87892 -0.00018 0.00000 0.00257 0.00277 1.88169 A28 1.94787 0.00034 0.00000 0.00550 0.00556 1.95343 A29 1.90880 -0.00007 0.00000 0.00460 0.00525 1.91406 A30 1.84343 -0.00018 0.00000 -0.00976 -0.00996 1.83346 A31 1.87435 -0.00192 0.00000 0.00331 0.00134 1.87569 A32 1.53611 -0.00008 0.00000 0.02930 0.03082 1.56693 A33 1.82985 0.00417 0.00000 0.05772 0.05933 1.88918 A34 2.23092 0.00079 0.00000 -0.00986 -0.01149 2.21943 A35 1.90737 -0.00168 0.00000 -0.03233 -0.03259 1.87477 A36 1.99479 0.00005 0.00000 -0.00611 -0.00857 1.98621 A37 1.86424 -0.00093 0.00000 -0.03876 -0.04118 1.82306 A38 1.55157 -0.00088 0.00000 -0.01833 -0.01786 1.53371 A39 1.84097 0.00320 0.00000 0.02732 0.02874 1.86971 A40 2.22168 0.00096 0.00000 0.00814 0.00672 2.22840 A41 1.90847 -0.00178 0.00000 -0.01266 -0.01202 1.89645 A42 1.99365 0.00036 0.00000 0.02721 0.02735 2.02100 A43 1.91465 0.00064 0.00000 -0.00519 -0.00518 1.90947 A44 1.92652 -0.00125 0.00000 -0.00091 -0.00077 1.92575 A45 1.92030 -0.00113 0.00000 -0.01218 -0.01132 1.90898 A46 1.91449 -0.00072 0.00000 -0.00168 -0.00185 1.91264 A47 1.92152 -0.00052 0.00000 0.00921 0.00834 1.92986 A48 1.86590 0.00301 0.00000 0.01119 0.01113 1.87703 A49 1.86213 0.00054 0.00000 0.02522 0.02389 1.88602 A50 1.86142 0.00006 0.00000 0.01652 0.01490 1.87632 D1 -2.98909 -0.00041 0.00000 -0.01697 -0.01631 -3.00540 D2 0.58947 0.00074 0.00000 0.05657 0.05604 0.64551 D3 -1.11814 -0.00268 0.00000 -0.04882 -0.04810 -1.16624 D4 -0.07522 -0.00003 0.00000 0.02657 0.02694 -0.04828 D5 -2.77985 0.00111 0.00000 0.10011 0.09928 -2.68057 D6 1.79573 -0.00231 0.00000 -0.00528 -0.00485 1.79088 D7 0.00063 0.00004 0.00000 -0.00217 -0.00229 -0.00165 D8 2.90916 0.00040 0.00000 0.03353 0.03332 2.94248 D9 -2.91427 -0.00031 0.00000 -0.04473 -0.04470 -2.95897 D10 -0.00575 0.00004 0.00000 -0.00903 -0.00909 -0.01484 D11 -2.73405 -0.00068 0.00000 -0.10516 -0.10455 -2.83860 D12 1.55153 -0.00051 0.00000 -0.11387 -0.11325 1.43827 D13 -0.55284 -0.00059 0.00000 -0.10000 -0.09989 -0.65273 D14 0.82874 0.00038 0.00000 -0.02720 -0.02680 0.80194 D15 -1.16887 0.00055 0.00000 -0.03591 -0.03551 -1.20438 D16 3.00995 0.00047 0.00000 -0.02204 -0.02214 2.98781 D17 -0.94547 -0.00035 0.00000 -0.03316 -0.03429 -0.97976 D18 -2.94308 -0.00017 0.00000 -0.04188 -0.04299 -2.98608 D19 1.23574 -0.00026 0.00000 -0.02800 -0.02963 1.20611 D20 0.95013 0.00073 0.00000 -0.07128 -0.07197 0.87816 D21 -1.30494 0.00032 0.00000 -0.07245 -0.07194 -1.37689 D22 2.97768 -0.00006 0.00000 -0.07899 -0.07965 2.89802 D23 3.08523 0.00029 0.00000 -0.09708 -0.09774 2.98749 D24 0.83016 -0.00012 0.00000 -0.09826 -0.09771 0.73244 D25 -1.17041 -0.00049 0.00000 -0.10480 -0.10542 -1.27583 D26 -1.16851 0.00127 0.00000 -0.07418 -0.07665 -1.24516 D27 2.85960 0.00086 0.00000 -0.07535 -0.07662 2.78298 D28 0.85903 0.00049 0.00000 -0.08189 -0.08433 0.77470 D29 3.00098 0.00020 0.00000 -0.01136 -0.01147 2.98951 D30 0.09366 -0.00016 0.00000 -0.04762 -0.04757 0.04610 D31 -0.59468 -0.00074 0.00000 -0.00287 -0.00308 -0.59776 D32 2.78119 -0.00109 0.00000 -0.03913 -0.03918 2.74201 D33 1.12994 0.00247 0.00000 0.01805 0.01767 1.14761 D34 -1.77737 0.00212 0.00000 -0.01820 -0.01844 -1.79581 D35 0.56950 0.00029 0.00000 -0.04613 -0.04613 0.52337 D36 2.74941 0.00077 0.00000 -0.04184 -0.04224 2.70717 D37 -1.53891 0.00046 0.00000 -0.05477 -0.05498 -1.59389 D38 -3.00944 -0.00046 0.00000 -0.03823 -0.03798 -3.04742 D39 -0.82953 0.00002 0.00000 -0.03394 -0.03409 -0.86362 D40 1.16534 -0.00029 0.00000 -0.04687 -0.04684 1.11850 D41 -1.22158 0.00023 0.00000 -0.00586 -0.00473 -1.22631 D42 0.95832 0.00071 0.00000 -0.00158 -0.00083 0.95749 D43 2.95320 0.00040 0.00000 -0.01450 -0.01358 2.93962 D44 -1.00632 -0.00046 0.00000 -0.10601 -0.10459 -1.11091 D45 1.24249 0.00003 0.00000 -0.11263 -0.11123 1.13127 D46 -3.03583 0.00049 0.00000 -0.08675 -0.08499 -3.12082 D47 -3.13946 -0.00024 0.00000 -0.08925 -0.08889 3.05483 D48 -0.89065 0.00025 0.00000 -0.09587 -0.09553 -0.98618 D49 1.11421 0.00071 0.00000 -0.06999 -0.06929 1.04492 D50 1.11202 -0.00106 0.00000 -0.10168 -0.10178 1.01024 D51 -2.92236 -0.00057 0.00000 -0.10830 -0.10841 -3.03077 D52 -0.91749 -0.00012 0.00000 -0.08242 -0.08218 -0.99967 D53 -0.00994 0.00016 0.00000 0.09013 0.09045 0.08050 D54 -2.16855 -0.00014 0.00000 0.09183 0.09229 -2.07626 D55 2.08135 -0.00007 0.00000 0.09772 0.09798 2.17933 D56 2.14673 0.00038 0.00000 0.10208 0.10201 2.24874 D57 -0.01188 0.00008 0.00000 0.10378 0.10385 0.09197 D58 -2.04517 0.00015 0.00000 0.10967 0.10954 -1.93563 D59 -2.10066 0.00028 0.00000 0.11290 0.11291 -1.98775 D60 2.02392 -0.00002 0.00000 0.11460 0.11476 2.13868 D61 -0.00937 0.00005 0.00000 0.12049 0.12045 0.11108 D62 0.02847 -0.00006 0.00000 0.09903 0.09781 0.12628 D63 -1.74867 0.00145 0.00000 0.15241 0.15291 -1.59576 D64 2.01253 0.00232 0.00000 0.10473 0.10482 2.11735 D65 1.79773 -0.00144 0.00000 0.13680 0.13501 1.93274 D66 0.02059 0.00007 0.00000 0.19018 0.19010 0.21069 D67 -2.50140 0.00095 0.00000 0.14250 0.14202 -2.35938 D68 -1.94730 -0.00312 0.00000 0.04580 0.04422 -1.90308 D69 2.55875 -0.00161 0.00000 0.09918 0.09931 2.65806 D70 0.03676 -0.00073 0.00000 0.05150 0.05123 0.08799 D71 -1.92272 0.00097 0.00000 -0.08860 -0.08617 -2.00889 D72 0.08190 0.00011 0.00000 -0.07012 -0.07033 0.01157 D73 2.70933 -0.00093 0.00000 -0.14747 -0.14724 2.56209 D74 1.85900 0.00078 0.00000 -0.04817 -0.05041 1.80859 D75 -0.14012 0.00104 0.00000 -0.01142 -0.01158 -0.15170 D76 -2.75046 0.00143 0.00000 -0.04715 -0.04731 -2.79777 D77 -2.25393 0.00032 0.00000 0.06842 0.06927 -2.18466 D78 1.91752 0.00079 0.00000 0.07654 0.07738 1.99491 D79 -0.16560 0.00006 0.00000 0.05994 0.06186 -0.10374 D80 2.27961 -0.00082 0.00000 -0.03039 -0.03011 2.24951 D81 -1.89129 -0.00108 0.00000 -0.03878 -0.03853 -1.92982 D82 0.18728 -0.00047 0.00000 -0.02914 -0.02938 0.15790 Item Value Threshold Converged? Maximum Force 0.011082 0.000450 NO RMS Force 0.001485 0.000300 NO Maximum Displacement 0.398624 0.001800 NO RMS Displacement 0.089957 0.001200 NO Predicted change in Energy=-4.265691D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584215 1.512548 -0.070302 2 6 0 -2.525856 2.161756 0.711965 3 6 0 -2.464395 -0.553711 0.751544 4 6 0 -1.553598 0.109647 -0.050254 5 1 0 -1.005831 2.064263 -0.808347 6 1 0 -2.634138 3.239368 0.597446 7 1 0 -2.553551 -1.635699 0.674231 8 1 0 -0.961227 -0.435500 -0.782519 9 6 0 -2.876692 1.598835 2.074391 10 1 0 -3.821664 2.022052 2.424105 11 1 0 -2.107591 1.948979 2.776255 12 6 0 -2.901607 0.041291 2.072655 13 1 0 -3.889206 -0.351857 2.332982 14 1 0 -2.227547 -0.340481 2.853013 15 6 0 -4.422713 1.549722 -0.302227 16 6 0 -4.390238 0.123477 -0.451779 17 6 0 -6.110449 0.634983 0.934109 18 1 0 -4.247349 2.288883 -1.067092 19 1 0 -4.017341 -0.441925 -1.288178 20 1 0 -7.183750 0.659573 0.698563 21 1 0 -5.977202 0.482359 2.013303 22 8 0 -5.489734 1.856985 0.544258 23 8 0 -5.489143 -0.415951 0.199306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385676 0.000000 3 C 2.391563 2.716451 0.000000 4 C 1.403379 2.395290 1.382923 0.000000 5 H 1.087946 2.152052 3.378529 2.166859 0.000000 6 H 2.128411 1.089077 3.800001 3.373757 2.451226 7 H 3.377189 3.797743 1.088404 2.137994 4.275885 8 H 2.165701 3.380427 2.151009 1.088256 2.500295 9 C 2.505524 1.515312 2.559955 2.912452 3.467985 10 H 3.389371 2.151757 3.357706 3.863142 4.287125 11 H 2.926992 2.116959 3.238861 3.417485 3.751871 12 C 2.914170 2.547359 1.513445 2.515660 3.998319 13 H 3.816381 3.287046 2.138171 3.368659 4.900963 14 H 3.520421 3.306700 2.125496 3.014263 4.547630 15 C 2.848199 2.236344 3.061025 3.220112 3.492276 16 C 3.154173 2.997466 2.369693 2.864950 3.917653 17 C 4.718661 3.902524 3.839275 4.691464 5.579975 18 H 2.947638 2.478859 3.816635 3.611000 3.259577 19 H 3.350117 3.606140 2.566048 2.811888 3.947202 20 H 5.716075 4.894150 4.873107 5.706291 6.512343 21 H 4.970013 4.052856 3.873666 4.895452 5.931160 22 O 3.968551 2.984222 3.873900 4.347390 4.688058 23 O 4.363515 3.960866 3.077832 3.978322 5.221773 6 7 8 9 10 6 H 0.000000 7 H 4.876338 0.000000 8 H 4.267035 2.469432 0.000000 9 C 2.220709 3.539362 3.996181 0.000000 10 H 2.495748 4.248448 4.950162 1.092879 0.000000 11 H 2.586420 4.179390 4.434497 1.098513 1.751398 12 C 3.532064 2.211116 3.484886 1.557744 2.212110 13 H 4.181409 2.486701 4.276261 2.212975 2.376617 14 H 4.250673 2.555574 3.850934 2.188284 2.882140 15 C 2.619793 3.820228 4.019163 2.835649 2.831473 16 C 3.727404 2.781370 3.489981 3.293788 3.492645 17 C 4.356708 4.227890 5.532381 3.561803 3.063101 18 H 2.505306 4.615571 4.278066 3.496253 3.527161 19 H 4.361278 2.723751 3.097671 4.095443 4.459878 20 H 5.231112 5.167940 6.489421 4.617994 4.017147 21 H 4.558709 4.242719 5.815419 3.295969 2.680626 22 O 3.173050 4.564746 5.246256 3.039069 2.518637 23 O 4.655204 3.214194 4.633184 3.794761 3.697847 11 12 13 14 15 11 H 0.000000 12 C 2.182839 0.000000 13 H 2.943551 1.094389 0.000000 14 H 2.293885 1.099575 1.741170 0.000000 15 C 3.872499 3.198310 3.293168 4.283358 0.000000 16 C 4.354669 2.931816 2.869123 3.976700 1.434432 17 C 4.598148 3.456215 2.804392 4.439668 2.283359 18 H 4.411963 4.089095 4.319986 5.134236 1.078021 19 H 5.087552 3.574011 3.624545 4.512550 2.259000 20 H 5.634427 4.539510 3.814228 5.495972 3.068758 21 H 4.207964 3.107627 2.271087 3.929642 2.986198 22 O 4.053291 3.511572 3.261933 4.560819 1.396239 23 O 4.865024 3.227050 2.667673 4.205457 2.291872 16 17 18 19 20 16 C 0.000000 17 C 2.267476 0.000000 18 H 2.255662 3.195518 0.000000 19 H 1.076241 3.237189 2.749381 0.000000 20 H 3.068288 1.099119 3.794027 3.896997 0.000000 21 H 2.953621 1.098048 3.967966 3.949067 1.793239 22 O 2.281672 1.424977 2.080025 3.287970 2.080215 23 O 1.386538 1.424927 3.234493 2.092722 2.068260 21 22 23 21 H 0.000000 22 O 2.070100 0.000000 23 O 2.082246 2.298962 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 -2.088322 -0.508349 -0.871445 2 6 0 -1.209713 -1.320535 -0.172517 3 6 0 -1.159958 1.352249 0.310035 4 6 0 -2.061465 0.872511 -0.622496 5 1 0 -2.656182 -0.904417 -1.710666 6 1 0 -1.141384 -2.369208 -0.458356 7 1 0 -1.022610 2.426867 0.414700 8 1 0 -2.597961 1.557199 -1.276465 9 6 0 -0.895923 -1.003828 1.275724 10 1 0 0.014385 -1.523224 1.585481 11 1 0 -1.708973 -1.425813 1.882032 12 6 0 -0.806254 0.530303 1.530614 13 1 0 0.184451 0.827940 1.887830 14 1 0 -1.497467 0.812342 2.337921 15 6 0 0.753621 -0.644058 -1.002538 16 6 0 0.787037 0.787431 -0.917008 17 6 0 2.422021 -0.024540 0.427975 18 1 0 0.581431 -1.239924 -1.884254 19 1 0 0.475025 1.498415 -1.662290 20 1 0 3.502676 -0.062234 0.230933 21 1 0 2.247994 -0.042905 1.511989 22 8 0 1.768771 -1.135703 -0.179594 23 8 0 1.877773 1.160435 -0.146521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8963145 1.0067658 0.9452447 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9771833501 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.03D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998929 -0.042593 0.016778 0.006766 Ang= -5.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485681320 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0095 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 0.008668476 -0.004075250 -0.003671590 2 6 -0.009779720 0.004248106 -0.000015391 3 6 -0.006315462 -0.002417488 -0.001478084 4 6 0.005654125 0.004269393 -0.001032720 5 1 -0.001306696 -0.000554270 -0.001581281 6 1 0.000515149 0.000512008 0.002257984 7 1 -0.000055398 -0.000509983 -0.000038876 8 1 -0.000770752 0.000121239 -0.000907487 9 6 0.001686181 -0.001320787 -0.000733443 10 1 -0.001860800 -0.000451029 -0.000006299 11 1 -0.000245420 -0.000101951 0.000415764 12 6 -0.001831009 -0.000302789 -0.000023819 13 1 -0.001424506 0.000140545 0.000502602 14 1 0.000301399 0.000792532 -0.000120900 15 6 0.005340138 -0.027952896 0.004551972 16 6 0.002751288 0.028018810 0.008382649 17 6 0.000806841 0.001392180 -0.001098467 18 1 0.000110366 -0.000998857 -0.001548648 19 1 -0.002860575 0.000016032 -0.001175006 20 1 0.000428171 0.000269462 -0.000867538 21 1 0.001332898 -0.000579127 -0.000072776 22 8 -0.002626810 0.000372089 -0.003066200 23 8 0.001482114 -0.000887968 0.001327553 ------------------------------------------------------------------- Cartesian Forces: Max 0.028018810 RMS 0.005490474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021869891 RMS 0.002361571 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04189 -0.00141 0.00106 0.00341 0.00562 Eigenvalues --- 0.01385 0.01552 0.01693 0.01769 0.02096 Eigenvalues --- 0.02446 0.02780 0.03271 0.03375 0.03407 Eigenvalues --- 0.03564 0.03975 0.04034 0.04268 0.04322 Eigenvalues --- 0.04681 0.05256 0.05452 0.05937 0.06765 Eigenvalues --- 0.06929 0.07739 0.07866 0.08624 0.08775 Eigenvalues --- 0.09665 0.09779 0.10796 0.11007 0.11162 Eigenvalues --- 0.11766 0.12042 0.14904 0.17460 0.17702 Eigenvalues --- 0.22141 0.22765 0.23664 0.23929 0.26021 Eigenvalues --- 0.27930 0.28101 0.31601 0.31896 0.32689 Eigenvalues --- 0.33564 0.33910 0.33963 0.34364 0.34498 Eigenvalues --- 0.34765 0.34852 0.35033 0.35202 0.35483 Eigenvalues --- 0.35683 0.39840 0.54707 Eigenvectors required to have negative eigenvalues: R10 R6 D69 R17 D67 1 0.65846 0.51936 0.13226 -0.13171 -0.12789 D32 D73 D76 D5 D13 1 0.11526 0.11483 -0.11475 -0.11411 0.10681 RFO step: Lambda0=2.120653904D-04 Lambda=-4.81399653D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.943 Iteration 1 RMS(Cart)= 0.05815394 RMS(Int)= 0.00244939 Iteration 2 RMS(Cart)= 0.00276448 RMS(Int)= 0.00068817 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00068816 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61855 0.00785 0.00000 0.03441 0.03507 2.65362 R2 2.65200 -0.00344 0.00000 0.00594 0.00725 2.65925 R3 2.05592 0.00010 0.00000 -0.00075 -0.00075 2.05518 R4 2.05806 0.00022 0.00000 0.00097 0.00097 2.05903 R5 2.86353 0.00045 0.00000 0.00357 0.00287 2.86639 R6 4.22608 -0.00329 0.00000 -0.12346 -0.12283 4.10325 R7 2.61334 0.00547 0.00000 0.00652 0.00710 2.62044 R8 2.05679 0.00051 0.00000 -0.00053 -0.00053 2.05625 R9 2.86000 0.00073 0.00000 -0.00575 -0.00576 2.85423 R10 4.47807 -0.00410 0.00000 0.17759 0.17684 4.65491 R11 2.05651 0.00013 0.00000 0.00103 0.00103 2.05754 R12 2.06524 0.00143 0.00000 0.00285 0.00285 2.06810 R13 2.07589 0.00006 0.00000 -0.00114 -0.00114 2.07475 R14 2.94371 -0.00090 0.00000 -0.00039 -0.00144 2.94227 R15 2.06810 0.00136 0.00000 0.00418 0.00418 2.07228 R16 2.07790 -0.00018 0.00000 0.00032 0.00032 2.07821 R17 2.71068 -0.02187 0.00000 -0.13092 -0.13099 2.57969 R18 2.03716 0.00043 0.00000 0.00344 0.00344 2.04060 R19 2.63851 -0.00013 0.00000 0.01878 0.01928 2.65779 R20 2.03380 -0.00009 0.00000 0.00021 0.00021 2.03402 R21 2.62018 -0.00062 0.00000 0.00326 0.00291 2.62308 R22 2.07703 -0.00023 0.00000 0.00246 0.00246 2.07949 R23 2.07501 0.00017 0.00000 -0.00271 -0.00271 2.07230 R24 2.69282 -0.00439 0.00000 -0.00652 -0.00642 2.68640 R25 2.69272 -0.00378 0.00000 0.00521 0.00477 2.69750 A1 2.06589 -0.00186 0.00000 -0.00737 -0.00768 2.05821 A2 2.10209 0.00124 0.00000 0.00263 0.00221 2.10431 A3 2.10022 0.00031 0.00000 -0.00322 -0.00351 2.09671 A4 2.06211 -0.00085 0.00000 0.00711 0.00676 2.06886 A5 2.08388 0.00135 0.00000 -0.02160 -0.02284 2.06104 A6 1.76415 0.00089 0.00000 0.03764 0.03787 1.80202 A7 2.02539 -0.00026 0.00000 -0.01063 -0.01069 2.01470 A8 1.71002 0.00220 0.00000 0.00876 0.00819 1.71821 A9 1.68072 -0.00358 0.00000 0.00322 0.00399 1.68471 A10 2.08244 -0.00126 0.00000 0.01821 0.01814 2.10059 A11 2.10340 0.00161 0.00000 0.01892 0.01652 2.11993 A12 1.67474 0.00148 0.00000 -0.01068 -0.01068 1.66405 A13 2.01437 -0.00001 0.00000 -0.00296 -0.00417 2.01020 A14 1.75325 0.00169 0.00000 0.01445 0.01423 1.76748 A15 1.66708 -0.00396 0.00000 -0.08368 -0.08318 1.58391 A16 2.06398 -0.00037 0.00000 0.00668 0.00621 2.07018 A17 2.09790 -0.00016 0.00000 -0.00733 -0.00774 2.09016 A18 2.10405 0.00022 0.00000 -0.00910 -0.00953 2.09451 A19 1.92201 0.00027 0.00000 0.01068 0.01136 1.93337 A20 1.86915 0.00033 0.00000 -0.00817 -0.00734 1.86181 A21 1.95427 -0.00007 0.00000 0.00387 0.00141 1.95568 A22 1.85198 0.00018 0.00000 0.00880 0.00843 1.86041 A23 1.95382 -0.00105 0.00000 -0.00628 -0.00545 1.94837 A24 1.90775 0.00042 0.00000 -0.00903 -0.00850 1.89924 A25 1.97083 -0.00062 0.00000 0.00001 -0.00159 1.96923 A26 1.90404 0.00056 0.00000 -0.01124 -0.01058 1.89345 A27 1.88169 0.00046 0.00000 0.02142 0.02177 1.90346 A28 1.95343 -0.00055 0.00000 -0.00331 -0.00317 1.95026 A29 1.91406 0.00009 0.00000 -0.00612 -0.00548 1.90858 A30 1.83346 0.00015 0.00000 0.00024 0.00004 1.83350 A31 1.87569 0.00258 0.00000 0.04290 0.04208 1.91777 A32 1.56693 -0.00009 0.00000 -0.00598 -0.00510 1.56183 A33 1.88918 -0.00211 0.00000 0.01919 0.01885 1.90803 A34 2.21943 -0.00173 0.00000 -0.03640 -0.03653 2.18290 A35 1.87477 0.00207 0.00000 0.01715 0.01551 1.89029 A36 1.98621 -0.00103 0.00000 -0.02055 -0.02092 1.96530 A37 1.82306 0.00262 0.00000 -0.01438 -0.01506 1.80800 A38 1.53371 -0.00009 0.00000 -0.00773 -0.00748 1.52622 A39 1.86971 -0.00294 0.00000 -0.03404 -0.03359 1.83612 A40 2.22840 -0.00110 0.00000 -0.00309 -0.00367 2.22472 A41 1.89645 0.00247 0.00000 0.03480 0.03440 1.93085 A42 2.02100 -0.00154 0.00000 -0.00379 -0.00410 2.01690 A43 1.90947 0.00109 0.00000 0.01075 0.01072 1.92018 A44 1.92575 0.00022 0.00000 -0.00244 -0.00245 1.92330 A45 1.90898 0.00003 0.00000 0.00058 0.00125 1.91023 A46 1.91264 0.00094 0.00000 0.00351 0.00454 1.91718 A47 1.92986 0.00035 0.00000 -0.01305 -0.01267 1.91719 A48 1.87703 -0.00268 0.00000 0.00032 -0.00177 1.87525 A49 1.88602 -0.00093 0.00000 -0.01467 -0.01616 1.86987 A50 1.87632 -0.00100 0.00000 -0.01525 -0.01872 1.85759 D1 -3.00540 0.00043 0.00000 -0.04977 -0.05036 -3.05576 D2 0.64551 0.00002 0.00000 0.00620 0.00577 0.65127 D3 -1.16624 0.00329 0.00000 -0.01396 -0.01425 -1.18049 D4 -0.04828 -0.00144 0.00000 -0.09867 -0.09898 -0.14726 D5 -2.68057 -0.00185 0.00000 -0.04270 -0.04285 -2.72341 D6 1.79088 0.00141 0.00000 -0.06286 -0.06286 1.72801 D7 -0.00165 0.00006 0.00000 0.01922 0.01927 0.01762 D8 2.94248 -0.00165 0.00000 -0.03692 -0.03663 2.90585 D9 -2.95897 0.00183 0.00000 0.06743 0.06704 -2.89193 D10 -0.01484 0.00011 0.00000 0.01129 0.01114 -0.00370 D11 -2.83860 0.00071 0.00000 -0.09416 -0.09378 -2.93238 D12 1.43827 0.00017 0.00000 -0.10552 -0.10549 1.33279 D13 -0.65273 -0.00051 0.00000 -0.09147 -0.09124 -0.74397 D14 0.80194 0.00048 0.00000 -0.04445 -0.04446 0.75748 D15 -1.20438 -0.00005 0.00000 -0.05582 -0.05616 -1.26054 D16 2.98781 -0.00073 0.00000 -0.04177 -0.04192 2.94589 D17 -0.97976 -0.00008 0.00000 -0.05377 -0.05343 -1.03320 D18 -2.98608 -0.00061 0.00000 -0.06513 -0.06514 -3.05122 D19 1.20611 -0.00130 0.00000 -0.05108 -0.05089 1.15522 D20 0.87816 -0.00011 0.00000 -0.04207 -0.04291 0.83525 D21 -1.37689 0.00114 0.00000 -0.01121 -0.01193 -1.38881 D22 2.89802 0.00258 0.00000 0.00993 0.00949 2.90751 D23 2.98749 -0.00007 0.00000 -0.02127 -0.02151 2.96598 D24 0.73244 0.00118 0.00000 0.00959 0.00948 0.74192 D25 -1.27583 0.00262 0.00000 0.03073 0.03089 -1.24494 D26 -1.24516 -0.00068 0.00000 -0.02979 -0.03000 -1.27516 D27 2.78298 0.00057 0.00000 0.00107 0.00098 2.78396 D28 0.77470 0.00201 0.00000 0.02222 0.02240 0.79710 D29 2.98951 -0.00101 0.00000 -0.05659 -0.05663 2.93288 D30 0.04610 0.00076 0.00000 -0.00045 -0.00080 0.04530 D31 -0.59776 -0.00015 0.00000 0.02944 0.03021 -0.56755 D32 2.74201 0.00162 0.00000 0.08558 0.08604 2.82805 D33 1.14761 -0.00357 0.00000 -0.07188 -0.07164 1.07597 D34 -1.79581 -0.00180 0.00000 -0.01574 -0.01581 -1.81161 D35 0.52337 0.00028 0.00000 -0.11047 -0.11048 0.41289 D36 2.70717 -0.00046 0.00000 -0.12332 -0.12364 2.58353 D37 -1.59389 0.00024 0.00000 -0.11757 -0.11774 -1.71163 D38 -3.04742 0.00079 0.00000 -0.02273 -0.02273 -3.07016 D39 -0.86362 0.00005 0.00000 -0.03558 -0.03589 -0.89952 D40 1.11850 0.00074 0.00000 -0.02984 -0.03000 1.08851 D41 -1.22631 0.00065 0.00000 -0.05018 -0.04907 -1.27538 D42 0.95749 -0.00010 0.00000 -0.06302 -0.06223 0.89526 D43 2.93962 0.00060 0.00000 -0.05728 -0.05634 2.88328 D44 -1.11091 0.00036 0.00000 -0.01367 -0.01345 -1.12436 D45 1.13127 -0.00041 0.00000 -0.02148 -0.02160 1.10967 D46 -3.12082 -0.00239 0.00000 -0.03177 -0.03139 3.13098 D47 3.05483 0.00086 0.00000 -0.03307 -0.03270 3.02213 D48 -0.98618 0.00009 0.00000 -0.04088 -0.04084 -1.02702 D49 1.04492 -0.00189 0.00000 -0.05118 -0.05064 0.99428 D50 1.01024 0.00155 0.00000 -0.01144 -0.01051 0.99973 D51 -3.03077 0.00078 0.00000 -0.01925 -0.01865 -3.04942 D52 -0.99967 -0.00120 0.00000 -0.02955 -0.02845 -1.02812 D53 0.08050 0.00015 0.00000 0.13461 0.13483 0.21533 D54 -2.07626 0.00030 0.00000 0.15208 0.15242 -1.92383 D55 2.17933 0.00039 0.00000 0.15757 0.15763 2.33696 D56 2.24874 -0.00035 0.00000 0.14687 0.14674 2.39548 D57 0.09197 -0.00019 0.00000 0.16434 0.16434 0.25631 D58 -1.93563 -0.00011 0.00000 0.16983 0.16954 -1.76608 D59 -1.98775 -0.00049 0.00000 0.14824 0.14852 -1.83922 D60 2.13868 -0.00033 0.00000 0.16571 0.16612 2.30480 D61 0.11108 -0.00024 0.00000 0.17120 0.17133 0.28240 D62 0.12628 -0.00009 0.00000 0.03568 0.03643 0.16271 D63 -1.59576 -0.00170 0.00000 0.05884 0.05980 -1.53596 D64 2.11735 -0.00110 0.00000 0.00495 0.00516 2.12251 D65 1.93274 0.00113 0.00000 0.04587 0.04542 1.97816 D66 0.21069 -0.00049 0.00000 0.06903 0.06880 0.27949 D67 -2.35938 0.00011 0.00000 0.01514 0.01415 -2.34523 D68 -1.90308 0.00001 0.00000 -0.01700 -0.01736 -1.92044 D69 2.65806 -0.00160 0.00000 0.00616 0.00601 2.66408 D70 0.08799 -0.00100 0.00000 -0.04773 -0.04863 0.03936 D71 -2.00889 -0.00156 0.00000 -0.10101 -0.10148 -2.11037 D72 0.01157 0.00146 0.00000 -0.03227 -0.03267 -0.02110 D73 2.56209 -0.00002 0.00000 -0.09538 -0.09618 2.46591 D74 1.80859 0.00280 0.00000 0.09263 0.09197 1.90056 D75 -0.15170 0.00005 0.00000 0.10957 0.11054 -0.04116 D76 -2.79777 0.00061 0.00000 0.06458 0.06480 -2.73297 D77 -2.18466 0.00016 0.00000 0.10001 0.10074 -2.08392 D78 1.99491 -0.00193 0.00000 0.08597 0.08606 2.08096 D79 -0.10374 -0.00129 0.00000 0.09951 0.09980 -0.00394 D80 2.24951 -0.00099 0.00000 -0.13463 -0.13430 2.11520 D81 -1.92982 0.00060 0.00000 -0.12914 -0.12822 -2.05803 D82 0.15790 0.00030 0.00000 -0.13222 -0.13103 0.02686 Item Value Threshold Converged? Maximum Force 0.021870 0.000450 NO RMS Force 0.002362 0.000300 NO Maximum Displacement 0.261812 0.001800 NO RMS Displacement 0.058183 0.001200 NO Predicted change in Energy=-3.149076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.573608 1.512629 -0.099150 2 6 0 -2.547932 2.155460 0.681449 3 6 0 -2.391325 -0.567292 0.782529 4 6 0 -1.494816 0.109289 -0.030729 5 1 0 -1.053665 2.050810 -0.888319 6 1 0 -2.672334 3.232721 0.575427 7 1 0 -2.488642 -1.648826 0.713085 8 1 0 -0.914158 -0.436186 -0.772878 9 6 0 -2.838043 1.598978 2.062368 10 1 0 -3.746841 2.045379 2.477697 11 1 0 -2.009466 1.914836 2.709749 12 6 0 -2.910728 0.043693 2.062455 13 1 0 -3.933478 -0.315152 2.229045 14 1 0 -2.329011 -0.348294 2.909441 15 6 0 -4.413594 1.527260 -0.234747 16 6 0 -4.404307 0.175809 -0.427184 17 6 0 -6.150274 0.626499 0.927022 18 1 0 -4.270233 2.265350 -1.009812 19 1 0 -4.030372 -0.361317 -1.281706 20 1 0 -7.195465 0.670476 0.585612 21 1 0 -6.115747 0.443339 2.007678 22 8 0 -5.482774 1.844077 0.622317 23 8 0 -5.468223 -0.419939 0.236082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404234 0.000000 3 C 2.402517 2.729125 0.000000 4 C 1.407215 2.408956 1.386679 0.000000 5 H 1.087552 2.169783 3.381645 2.167851 0.000000 6 H 2.149644 1.089591 3.816013 3.392610 2.481846 7 H 3.389957 3.804880 1.088122 2.152189 4.279131 8 H 2.164871 3.391300 2.149070 1.088803 2.493580 9 C 2.505676 1.516831 2.555439 2.899050 3.477746 10 H 3.412756 2.162408 3.396627 3.887450 4.310835 11 H 2.870828 2.112308 3.165588 3.321909 3.725337 12 C 2.935676 2.549188 1.510395 2.527950 4.022968 13 H 3.785532 3.227803 2.129371 3.351686 4.858915 14 H 3.617359 3.358669 2.139065 3.090285 4.669603 15 C 2.843259 2.171346 3.084083 3.251389 3.462714 16 C 3.147626 2.931589 2.463270 2.937131 3.867180 17 C 4.773271 3.921083 3.946608 4.781013 5.594600 18 H 2.944092 2.416352 3.842738 3.648307 3.226004 19 H 3.308443 3.519342 2.643854 2.866262 3.851479 20 H 5.725679 4.879952 4.964938 5.761268 6.465254 21 H 5.119875 4.173673 4.048911 5.061590 6.049417 22 O 3.988979 2.951907 3.923955 4.397701 4.684205 23 O 4.360645 3.919073 3.128517 4.017367 5.182394 6 7 8 9 10 6 H 0.000000 7 H 4.886941 0.000000 8 H 4.286023 2.481448 0.000000 9 C 2.215304 3.534243 3.985204 0.000000 10 H 2.486560 4.282999 4.974787 1.094389 0.000000 11 H 2.594523 4.112902 4.342315 1.097910 1.757658 12 C 3.526753 2.205352 3.500813 1.556982 2.208678 13 H 4.112461 2.482816 4.259400 2.211708 2.380917 14 H 4.288259 2.557507 3.945759 2.183692 2.815372 15 C 2.568456 3.832930 4.048551 2.786439 2.840838 16 C 3.653720 2.880847 3.560223 3.267486 3.516517 17 C 4.360284 4.316298 5.606771 3.633951 3.192852 18 H 2.449912 4.632841 4.314821 3.454491 3.533418 19 H 4.267355 2.830866 3.158370 4.055519 4.472772 20 H 5.198454 5.248771 6.521121 4.693619 4.166936 21 H 4.657154 4.382809 5.963354 3.475893 2.898131 22 O 3.135140 4.601460 5.293244 3.021328 2.548808 23 O 4.612383 3.258159 4.664524 3.785392 3.750439 11 12 13 14 15 11 H 0.000000 12 C 2.175416 0.000000 13 H 2.984249 1.096604 0.000000 14 H 2.294285 1.099742 1.743086 0.000000 15 C 3.821008 3.120371 3.113722 4.212969 0.000000 16 C 4.312751 2.906293 2.741948 3.964165 1.365115 17 C 4.688733 3.481886 2.737911 4.413871 2.275331 18 H 4.366813 4.027758 4.154827 5.095097 1.079840 19 H 5.019625 3.549796 3.512391 4.523329 2.193104 20 H 5.740643 4.575249 3.783239 5.488210 3.024214 21 H 4.418116 3.230304 2.320907 3.972307 3.016733 22 O 4.052931 3.454099 3.105505 4.470307 1.406441 23 O 4.851103 3.176693 2.517604 4.123910 2.263958 16 17 18 19 20 16 C 0.000000 17 C 2.255083 0.000000 18 H 2.173387 3.157801 0.000000 19 H 1.076355 3.216869 2.651573 0.000000 20 H 3.010152 1.100418 3.694047 3.816974 0.000000 21 H 2.988169 1.096612 3.978805 3.976972 1.799905 22 O 2.246700 1.421582 2.076433 3.255540 2.076535 23 O 1.388076 1.427454 3.193463 2.091539 2.072327 21 22 23 21 H 0.000000 22 O 2.069286 0.000000 23 O 2.074389 2.296771 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 -2.096812 -0.561553 -0.857701 2 6 0 -1.166708 -1.328934 -0.138046 3 6 0 -1.232887 1.366111 0.286778 4 6 0 -2.129445 0.825483 -0.622498 5 1 0 -2.613094 -0.981762 -1.717729 6 1 0 -1.076340 -2.389658 -0.370222 7 1 0 -1.096810 2.443813 0.350431 8 1 0 -2.670638 1.477030 -1.306669 9 6 0 -0.895576 -0.952793 1.306178 10 1 0 -0.014245 -1.479166 1.685487 11 1 0 -1.751835 -1.312767 1.891538 12 6 0 -0.769818 0.587528 1.495359 13 1 0 0.259665 0.885571 1.727469 14 1 0 -1.360717 0.896766 2.369798 15 6 0 0.743659 -0.665509 -0.928687 16 6 0 0.785816 0.698660 -0.957025 17 6 0 2.477724 0.024592 0.372816 18 1 0 0.596382 -1.299750 -1.790141 19 1 0 0.453932 1.347673 -1.748968 20 1 0 3.529737 -0.017089 0.052736 21 1 0 2.419973 0.078342 1.466586 22 8 0 1.777580 -1.122118 -0.091674 23 8 0 1.850955 1.170804 -0.202496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9279171 0.9981820 0.9360999 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5412440808 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999729 0.022157 -0.004376 -0.005601 Ang= 2.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485729100 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0093 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 -0.004776445 0.004670658 0.005440385 2 6 0.006781518 -0.002502445 -0.003280464 3 6 0.001009044 0.001277378 -0.001375505 4 6 -0.004802536 -0.000578137 -0.000402839 5 1 -0.000119363 -0.000025030 -0.000113308 6 1 0.000351195 -0.000210762 0.000080494 7 1 0.001506474 -0.000525283 -0.001033315 8 1 0.000130030 0.000044612 0.000121591 9 6 0.002260839 -0.002109263 0.000453998 10 1 -0.000487713 -0.000662695 -0.000653594 11 1 -0.000385450 0.000554202 0.000856749 12 6 -0.003685389 0.000641402 0.000416070 13 1 -0.000141993 0.000035524 0.001047598 14 1 0.000538834 0.000164068 -0.000724003 15 6 -0.003181256 0.023595177 0.000460886 16 6 -0.000149762 -0.024514517 -0.002481952 17 6 -0.000420434 0.001002735 0.000185617 18 1 0.001112932 0.000064058 -0.000202625 19 1 -0.000165765 -0.001420440 0.000576572 20 1 -0.000016956 -0.000168813 -0.000002545 21 1 0.000077708 -0.000202479 0.000266769 22 8 0.001190481 -0.000283191 -0.000557437 23 8 0.003374006 0.001153242 0.000920860 ------------------------------------------------------------------- Cartesian Forces: Max 0.024514517 RMS 0.004491511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018187310 RMS 0.001883199 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04153 -0.00347 0.00122 0.00336 0.00571 Eigenvalues --- 0.01385 0.01540 0.01736 0.01778 0.02110 Eigenvalues --- 0.02473 0.02774 0.03271 0.03370 0.03399 Eigenvalues --- 0.03559 0.03951 0.04030 0.04255 0.04298 Eigenvalues --- 0.04675 0.05218 0.05457 0.06069 0.06763 Eigenvalues --- 0.06935 0.07720 0.07813 0.08612 0.08772 Eigenvalues --- 0.09668 0.09775 0.10779 0.11008 0.11155 Eigenvalues --- 0.11740 0.12038 0.14831 0.17493 0.18266 Eigenvalues --- 0.22127 0.22667 0.23524 0.24029 0.25974 Eigenvalues --- 0.27914 0.28100 0.31877 0.32285 0.32666 Eigenvalues --- 0.33565 0.33926 0.34059 0.34379 0.34498 Eigenvalues --- 0.34769 0.34854 0.35100 0.35263 0.35531 Eigenvalues --- 0.35691 0.39836 0.54705 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 R17 1 -0.64356 -0.53105 -0.13218 0.12991 0.12508 D73 D76 D13 D32 D5 1 -0.12285 0.11772 -0.11383 -0.11285 0.11186 RFO step: Lambda0=1.098773135D-04 Lambda=-4.54125621D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06802067 RMS(Int)= 0.00411248 Iteration 2 RMS(Cart)= 0.00525355 RMS(Int)= 0.00124590 Iteration 3 RMS(Cart)= 0.00003141 RMS(Int)= 0.00124569 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00124569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65362 -0.00712 0.00000 -0.04313 -0.04287 2.61075 R2 2.65925 0.00259 0.00000 0.00534 0.00553 2.66478 R3 2.05518 0.00001 0.00000 0.00064 0.00064 2.05582 R4 2.05903 -0.00026 0.00000 -0.00057 -0.00057 2.05846 R5 2.86639 0.00121 0.00000 0.01177 0.01245 2.87884 R6 4.10325 0.00049 0.00000 0.02744 0.02759 4.13084 R7 2.62044 -0.00200 0.00000 -0.01828 -0.01834 2.60210 R8 2.05625 0.00045 0.00000 0.00166 0.00166 2.05791 R9 2.85423 0.00130 0.00000 0.00120 0.00058 2.85482 R10 4.65491 -0.00331 0.00000 0.01103 0.01075 4.66566 R11 2.05754 -0.00004 0.00000 0.00046 0.00046 2.05800 R12 2.06810 -0.00011 0.00000 0.00030 0.00030 2.06839 R13 2.07475 0.00037 0.00000 0.00153 0.00153 2.07628 R14 2.94227 -0.00047 0.00000 -0.00835 -0.00840 2.93387 R15 2.07228 0.00028 0.00000 0.00123 0.00123 2.07351 R16 2.07821 -0.00033 0.00000 -0.00060 -0.00060 2.07761 R17 2.57969 0.01819 0.00000 0.09678 0.09704 2.67673 R18 2.04060 0.00034 0.00000 0.00103 0.00103 2.04164 R19 2.65779 -0.00216 0.00000 -0.01435 -0.01375 2.64404 R20 2.03402 0.00019 0.00000 0.00030 0.00030 2.03431 R21 2.62308 -0.00333 0.00000 -0.02406 -0.02439 2.59870 R22 2.07949 0.00001 0.00000 0.00534 0.00534 2.08482 R23 2.07230 0.00030 0.00000 -0.00386 -0.00386 2.06844 R24 2.68640 0.00216 0.00000 -0.00643 -0.00640 2.68000 R25 2.69750 0.00298 0.00000 0.00655 0.00583 2.70333 A1 2.05821 0.00109 0.00000 -0.00054 -0.00107 2.05714 A2 2.10431 -0.00057 0.00000 0.00604 0.00596 2.11027 A3 2.09671 -0.00040 0.00000 -0.01316 -0.01312 2.08359 A4 2.06886 0.00038 0.00000 0.01005 0.01013 2.07899 A5 2.06104 -0.00071 0.00000 -0.00768 -0.00772 2.05331 A6 1.80202 -0.00014 0.00000 -0.01899 -0.01964 1.78238 A7 2.01470 0.00034 0.00000 0.00066 0.00069 2.01539 A8 1.71821 -0.00061 0.00000 0.00134 0.00175 1.71996 A9 1.68471 0.00076 0.00000 0.01273 0.01287 1.69757 A10 2.10059 0.00097 0.00000 -0.01470 -0.01494 2.08564 A11 2.11993 -0.00128 0.00000 0.01679 0.01562 2.13554 A12 1.66405 -0.00082 0.00000 0.00594 0.00686 1.67092 A13 2.01020 0.00031 0.00000 0.01511 0.01510 2.02530 A14 1.76748 -0.00109 0.00000 -0.00569 -0.00481 1.76267 A15 1.58391 0.00186 0.00000 -0.04979 -0.05105 1.53286 A16 2.07018 0.00089 0.00000 0.01888 0.01825 2.08843 A17 2.09016 -0.00013 0.00000 -0.00653 -0.00612 2.08404 A18 2.09451 -0.00041 0.00000 -0.01193 -0.01164 2.08287 A19 1.93337 -0.00020 0.00000 0.00456 0.00510 1.93847 A20 1.86181 -0.00037 0.00000 -0.00940 -0.00907 1.85275 A21 1.95568 0.00126 0.00000 0.01243 0.01103 1.96671 A22 1.86041 0.00019 0.00000 -0.00307 -0.00328 1.85712 A23 1.94837 -0.00053 0.00000 -0.00836 -0.00835 1.94003 A24 1.89924 -0.00040 0.00000 0.00297 0.00376 1.90301 A25 1.96923 -0.00039 0.00000 -0.01461 -0.01657 1.95266 A26 1.89345 0.00043 0.00000 0.00016 0.00066 1.89412 A27 1.90346 -0.00004 0.00000 0.01187 0.01252 1.91598 A28 1.95026 0.00086 0.00000 -0.00319 -0.00331 1.94695 A29 1.90858 -0.00079 0.00000 0.00713 0.00839 1.91697 A30 1.83350 -0.00005 0.00000 0.00010 -0.00022 1.83328 A31 1.91777 -0.00233 0.00000 -0.00003 -0.00154 1.91623 A32 1.56183 0.00090 0.00000 0.00618 0.00674 1.56857 A33 1.90803 0.00152 0.00000 -0.05080 -0.04946 1.85858 A34 2.18290 0.00087 0.00000 0.01218 0.01269 2.19559 A35 1.89029 -0.00141 0.00000 -0.00929 -0.01172 1.87856 A36 1.96530 0.00084 0.00000 0.02897 0.02961 1.99491 A37 1.80800 -0.00107 0.00000 -0.01099 -0.01220 1.79579 A38 1.52622 0.00016 0.00000 -0.01062 -0.00979 1.51644 A39 1.83612 0.00065 0.00000 -0.03359 -0.03235 1.80377 A40 2.22472 0.00072 0.00000 0.02338 0.02393 2.24866 A41 1.93085 -0.00149 0.00000 -0.01940 -0.02243 1.90841 A42 2.01690 0.00106 0.00000 0.02459 0.02495 2.04185 A43 1.92018 0.00007 0.00000 0.00347 0.00335 1.92354 A44 1.92330 -0.00033 0.00000 0.00235 0.00470 1.92800 A45 1.91023 -0.00065 0.00000 0.00143 0.00271 1.91294 A46 1.91718 -0.00095 0.00000 0.00199 0.00272 1.91990 A47 1.91719 -0.00120 0.00000 -0.01523 -0.01337 1.90382 A48 1.87525 0.00312 0.00000 0.00590 -0.00038 1.87487 A49 1.86987 -0.00020 0.00000 0.00990 0.00393 1.87380 A50 1.85759 0.00001 0.00000 0.01892 0.01018 1.86777 D1 -3.05576 -0.00047 0.00000 -0.01341 -0.01352 -3.06928 D2 0.65127 -0.00058 0.00000 -0.01922 -0.01946 0.63182 D3 -1.18049 -0.00114 0.00000 -0.01982 -0.01997 -1.20046 D4 -0.14726 0.00002 0.00000 -0.05188 -0.05194 -0.19920 D5 -2.72341 -0.00009 0.00000 -0.05769 -0.05788 -2.78130 D6 1.72801 -0.00065 0.00000 -0.05829 -0.05840 1.66962 D7 0.01762 -0.00053 0.00000 -0.00124 -0.00115 0.01647 D8 2.90585 0.00092 0.00000 -0.00109 -0.00067 2.90518 D9 -2.89193 -0.00099 0.00000 0.03440 0.03405 -2.85788 D10 -0.00370 0.00046 0.00000 0.03455 0.03453 0.03083 D11 -2.93238 0.00037 0.00000 -0.04089 -0.04068 -2.97306 D12 1.33279 0.00047 0.00000 -0.03428 -0.03427 1.29851 D13 -0.74397 0.00048 0.00000 -0.03903 -0.03936 -0.78332 D14 0.75748 0.00024 0.00000 -0.04963 -0.04955 0.70793 D15 -1.26054 0.00033 0.00000 -0.04302 -0.04314 -1.30368 D16 2.94589 0.00034 0.00000 -0.04777 -0.04823 2.89766 D17 -1.03320 0.00046 0.00000 -0.05781 -0.05833 -1.09153 D18 -3.05122 0.00056 0.00000 -0.05121 -0.05192 -3.10314 D19 1.15522 0.00057 0.00000 -0.05596 -0.05700 1.09821 D20 0.83525 0.00078 0.00000 0.07562 0.07607 0.91132 D21 -1.38881 0.00004 0.00000 0.05951 0.05950 -1.32931 D22 2.90751 -0.00142 0.00000 0.03356 0.03273 2.94025 D23 2.96598 0.00091 0.00000 0.08082 0.08132 3.04730 D24 0.74192 0.00018 0.00000 0.06471 0.06475 0.80667 D25 -1.24494 -0.00128 0.00000 0.03875 0.03798 -1.20696 D26 -1.27516 0.00131 0.00000 0.08463 0.08535 -1.18980 D27 2.78396 0.00057 0.00000 0.06852 0.06879 2.85275 D28 0.79710 -0.00089 0.00000 0.04257 0.04202 0.83912 D29 2.93288 0.00130 0.00000 0.00562 0.00665 2.93953 D30 0.04530 -0.00020 0.00000 0.00465 0.00536 0.05065 D31 -0.56755 0.00135 0.00000 0.06534 0.06626 -0.50129 D32 2.82805 -0.00015 0.00000 0.06436 0.06497 2.89301 D33 1.07597 0.00286 0.00000 0.01257 0.01206 1.08803 D34 -1.81161 0.00136 0.00000 0.01159 0.01076 -1.80085 D35 0.41289 -0.00155 0.00000 -0.11869 -0.11818 0.29470 D36 2.58353 -0.00040 0.00000 -0.13280 -0.13321 2.45032 D37 -1.71163 -0.00025 0.00000 -0.12644 -0.12655 -1.83818 D38 -3.07016 -0.00135 0.00000 -0.06770 -0.06633 -3.13648 D39 -0.89952 -0.00020 0.00000 -0.08181 -0.08135 -0.98086 D40 1.08851 -0.00006 0.00000 -0.07545 -0.07469 1.01382 D41 -1.27538 -0.00163 0.00000 -0.09635 -0.09521 -1.37060 D42 0.89526 -0.00048 0.00000 -0.11046 -0.11024 0.78502 D43 2.88328 -0.00033 0.00000 -0.10410 -0.10358 2.77971 D44 -1.12436 0.00104 0.00000 0.07524 0.07467 -1.04969 D45 1.10967 0.00169 0.00000 0.09515 0.09536 1.20503 D46 3.13098 0.00288 0.00000 0.11498 0.11634 -3.03587 D47 3.02213 0.00052 0.00000 0.09022 0.08944 3.11158 D48 -1.02702 0.00117 0.00000 0.11013 0.11013 -0.91689 D49 0.99428 0.00237 0.00000 0.12997 0.13111 1.12539 D50 0.99973 -0.00010 0.00000 0.08670 0.08526 1.08499 D51 -3.04942 0.00056 0.00000 0.10661 0.10595 -2.94347 D52 -1.02812 0.00175 0.00000 0.12644 0.12692 -0.90119 D53 0.21533 0.00011 0.00000 0.09426 0.09409 0.30942 D54 -1.92383 -0.00081 0.00000 0.10729 0.10772 -1.81611 D55 2.33696 -0.00077 0.00000 0.10466 0.10478 2.44174 D56 2.39548 0.00040 0.00000 0.10338 0.10284 2.49831 D57 0.25631 -0.00052 0.00000 0.11641 0.11647 0.37278 D58 -1.76608 -0.00047 0.00000 0.11377 0.11353 -1.65255 D59 -1.83922 0.00007 0.00000 0.09653 0.09624 -1.74298 D60 2.30480 -0.00085 0.00000 0.10957 0.10987 2.41467 D61 0.28240 -0.00080 0.00000 0.10693 0.10693 0.38934 D62 0.16271 -0.00023 0.00000 -0.07194 -0.07209 0.09062 D63 -1.53596 0.00017 0.00000 -0.05725 -0.05717 -1.59313 D64 2.12251 -0.00064 0.00000 -0.12408 -0.12336 1.99916 D65 1.97816 -0.00045 0.00000 -0.05702 -0.05723 1.92093 D66 0.27949 -0.00005 0.00000 -0.04232 -0.04231 0.23718 D67 -2.34523 -0.00086 0.00000 -0.10915 -0.10849 -2.45372 D68 -1.92044 0.00014 0.00000 -0.00474 -0.00523 -1.92567 D69 2.66408 0.00054 0.00000 0.00996 0.00969 2.67377 D70 0.03936 -0.00027 0.00000 -0.05687 -0.05649 -0.01713 D71 -2.11037 0.00262 0.00000 -0.04891 -0.04816 -2.15854 D72 -0.02110 -0.00016 0.00000 -0.08396 -0.08343 -0.10453 D73 2.46591 0.00052 0.00000 -0.04418 -0.04354 2.42238 D74 1.90056 -0.00086 0.00000 0.13464 0.13309 2.03365 D75 -0.04116 0.00069 0.00000 0.17295 0.17162 0.13046 D76 -2.73297 -0.00002 0.00000 0.11321 0.11245 -2.62052 D77 -2.08392 -0.00027 0.00000 0.18162 0.18187 -1.90205 D78 2.08096 0.00048 0.00000 0.17448 0.17281 2.25377 D79 -0.00394 0.00062 0.00000 0.18819 0.18759 0.18365 D80 2.11520 0.00042 0.00000 -0.21185 -0.21377 1.90143 D81 -2.05803 -0.00066 0.00000 -0.21622 -0.21630 -2.27433 D82 0.02686 -0.00064 0.00000 -0.21893 -0.22073 -0.19386 Item Value Threshold Converged? Maximum Force 0.018187 0.000450 NO RMS Force 0.001883 0.000300 NO Maximum Displacement 0.329582 0.001800 NO RMS Displacement 0.068191 0.001200 NO Predicted change in Energy=-3.923883D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.594877 1.557590 -0.098890 2 6 0 -2.548450 2.167376 0.693283 3 6 0 -2.338004 -0.560660 0.776877 4 6 0 -1.489210 0.152660 -0.039690 5 1 0 -1.124259 2.094104 -0.919973 6 1 0 -2.694267 3.243908 0.613491 7 1 0 -2.387117 -1.644514 0.683248 8 1 0 -0.913814 -0.372833 -0.800478 9 6 0 -2.809695 1.571104 2.070605 10 1 0 -3.691871 2.023601 2.534335 11 1 0 -1.951049 1.855072 2.694526 12 6 0 -2.924113 0.023072 2.040981 13 1 0 -3.967532 -0.305674 2.125620 14 1 0 -2.418024 -0.405238 2.918000 15 6 0 -4.411211 1.516632 -0.247464 16 6 0 -4.413649 0.106546 -0.381700 17 6 0 -6.161363 0.673639 0.927033 18 1 0 -4.253396 2.227176 -1.045874 19 1 0 -4.075195 -0.493452 -1.208942 20 1 0 -7.154877 0.696208 0.447907 21 1 0 -6.266526 0.557706 2.010355 22 8 0 -5.442290 1.860298 0.633691 23 8 0 -5.404247 -0.424724 0.410489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381549 0.000000 3 C 2.409603 2.737418 0.000000 4 C 1.410142 2.391301 1.376974 0.000000 5 H 1.087891 2.153203 3.376426 2.162705 0.000000 6 H 2.135372 1.089289 3.824704 3.381512 2.477597 7 H 3.390111 3.815315 1.088998 2.135114 4.259389 8 H 2.163933 3.369869 2.133458 1.089046 2.478779 9 C 2.486498 1.523419 2.537842 2.865137 3.472432 10 H 3.398296 2.171993 3.405880 3.870108 4.304630 11 H 2.831700 2.111728 3.108516 3.253835 3.715551 12 C 2.949688 2.560362 1.510704 2.530797 4.036818 13 H 3.748292 3.190825 2.130608 3.322758 4.808199 14 H 3.692139 3.403633 2.148248 3.149901 4.759262 15 C 2.820548 2.185944 3.108474 3.231359 3.404380 16 C 3.182921 2.980197 2.468960 2.944731 3.880749 17 C 4.763053 3.916507 4.020462 4.799477 5.549916 18 H 2.900491 2.436203 3.842289 3.599549 3.134495 19 H 3.404551 3.609628 2.639286 2.910658 3.935350 20 H 5.652837 4.841871 4.989009 5.712528 6.339840 21 H 5.222354 4.260258 4.266790 5.214355 6.114757 22 O 3.928218 2.910697 3.939306 4.358476 4.594990 23 O 4.324389 3.867109 3.091046 3.982907 5.141296 6 7 8 9 10 6 H 0.000000 7 H 4.898559 0.000000 8 H 4.272018 2.447292 0.000000 9 C 2.221436 3.527539 3.951755 0.000000 10 H 2.484754 4.310913 4.957970 1.094547 0.000000 11 H 2.609970 4.059864 4.272525 1.098721 1.756281 12 C 3.530488 2.216448 3.503131 1.552538 2.198856 13 H 4.062915 2.524013 4.229865 2.205881 2.380874 14 H 4.324736 2.555558 4.011331 2.185729 2.769322 15 C 2.583142 3.867302 4.013439 2.818025 2.917683 16 C 3.713451 2.882213 3.557249 3.275881 3.563611 17 C 4.327279 4.436010 5.622825 3.653338 3.241020 18 H 2.493616 4.632801 4.239467 3.496734 3.629690 19 H 4.381334 2.784769 3.189941 4.076679 4.527098 20 H 5.139575 5.316568 6.453850 4.720085 4.255299 21 H 4.682728 4.654116 6.117042 3.602816 3.008696 22 O 3.076754 4.649757 5.248886 3.013123 2.589031 23 O 4.565530 3.265786 4.651142 3.670288 3.665685 11 12 13 14 15 11 H 0.000000 12 C 2.174902 0.000000 13 H 3.009765 1.097252 0.000000 14 H 2.318837 1.099426 1.743202 0.000000 15 C 3.849967 3.111136 3.024762 4.205537 0.000000 16 C 4.311022 2.845183 2.579845 3.890046 1.416464 17 C 4.716626 3.484810 2.684876 4.374987 2.270046 18 H 4.407931 4.019172 4.068836 5.100049 1.080387 19 H 5.026393 3.486228 3.341581 4.448107 2.253394 20 H 5.785334 4.570598 3.738670 5.454569 2.946920 21 H 4.557915 3.385040 2.458472 4.069650 3.075626 22 O 4.054113 3.420100 3.015327 4.415530 1.399165 23 O 4.726402 3.001681 2.240535 3.899426 2.277693 16 17 18 19 20 16 C 0.000000 17 C 2.255855 0.000000 18 H 2.227977 3.153756 0.000000 19 H 1.076512 3.205711 2.731330 0.000000 20 H 2.924087 1.103242 3.604697 3.693898 0.000000 21 H 3.059187 1.094572 4.022481 4.033700 1.802663 22 O 2.272613 1.418193 2.090217 3.287002 2.079080 23 O 1.375171 1.430539 3.236978 2.096106 2.079085 21 22 23 21 H 0.000000 22 O 2.066715 0.000000 23 O 2.065978 2.296212 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 -2.078574 -0.691116 -0.777065 2 6 0 -1.152828 -1.347932 0.010504 3 6 0 -1.274860 1.383267 0.148768 4 6 0 -2.138859 0.715024 -0.689691 5 1 0 -2.558802 -1.195010 -1.613115 6 1 0 -1.041502 -2.426818 -0.090308 7 1 0 -1.189515 2.466609 0.078037 8 1 0 -2.689690 1.274552 -1.444366 9 6 0 -0.885076 -0.788809 1.402084 10 1 0 -0.022496 -1.279402 1.863935 11 1 0 -1.758301 -1.057111 2.012558 12 6 0 -0.719904 0.754914 1.405519 13 1 0 0.332860 1.047426 1.505949 14 1 0 -1.219874 1.181612 2.286824 15 6 0 0.738856 -0.739628 -0.900457 16 6 0 0.788580 0.672065 -1.005430 17 6 0 2.504599 0.021286 0.306304 18 1 0 0.565358 -1.428156 -1.714745 19 1 0 0.477606 1.299619 -1.822956 20 1 0 3.501260 -0.024105 -0.164597 21 1 0 2.603411 0.111557 1.392662 22 8 0 1.749924 -1.134885 -0.017747 23 8 0 1.788586 1.154234 -0.193890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9344636 1.0101314 0.9408464 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.7604675148 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998909 0.046436 -0.004157 -0.002615 Ang= 5.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486031760 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0094 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 0.005148800 -0.003972279 -0.005375663 2 6 -0.004132070 0.002146062 0.007884875 3 6 -0.004513356 -0.001979289 0.003189603 4 6 0.001720912 0.001783507 -0.005032851 5 1 0.001009884 0.000526242 0.000717321 6 1 -0.000384137 -0.000048518 -0.000149723 7 1 0.000732316 -0.000132557 0.000296464 8 1 0.000729378 0.000302017 0.000409201 9 6 0.001817941 0.000193115 0.000808056 10 1 -0.000472965 -0.000213171 -0.001294295 11 1 -0.000382101 0.000156344 0.000880865 12 6 -0.001102855 0.000728924 -0.000477158 13 1 0.000992585 -0.000479682 0.001473648 14 1 0.001410966 0.000722917 -0.000731602 15 6 0.000126781 -0.021840309 -0.005491977 16 6 0.003302167 0.025746963 0.000157471 17 6 0.000880614 -0.000635329 -0.000349644 18 1 -0.000484915 -0.001110077 -0.000276122 19 1 -0.000390744 -0.000356706 0.000409480 20 1 0.000345521 -0.000144458 -0.000480962 21 1 0.000025954 0.000317034 0.000049260 22 8 -0.001431915 0.000835099 0.001506222 23 8 -0.004948761 -0.002545849 0.001877534 ------------------------------------------------------------------- Cartesian Forces: Max 0.025746963 RMS 0.004606198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016918685 RMS 0.001822713 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04199 -0.00137 0.00107 0.00358 0.00561 Eigenvalues --- 0.01384 0.01562 0.01741 0.01778 0.02106 Eigenvalues --- 0.02464 0.02769 0.03249 0.03372 0.03391 Eigenvalues --- 0.03563 0.03927 0.04025 0.04228 0.04287 Eigenvalues --- 0.04650 0.05194 0.05435 0.06096 0.06762 Eigenvalues --- 0.06944 0.07688 0.07813 0.08710 0.08782 Eigenvalues --- 0.09663 0.09755 0.10751 0.10996 0.11135 Eigenvalues --- 0.11666 0.12037 0.14718 0.17387 0.18576 Eigenvalues --- 0.22053 0.22552 0.23376 0.24053 0.25631 Eigenvalues --- 0.27713 0.28097 0.31880 0.32475 0.32584 Eigenvalues --- 0.33564 0.33929 0.34123 0.34390 0.34490 Eigenvalues --- 0.34771 0.34854 0.35138 0.35332 0.35620 Eigenvalues --- 0.35732 0.39725 0.54758 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 R17 1 0.64101 0.53263 -0.13771 0.13280 -0.12421 D73 D32 D5 D31 D13 1 0.11720 0.11693 -0.11349 0.11118 0.10873 RFO step: Lambda0=1.844730501D-04 Lambda=-3.93782001D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07454820 RMS(Int)= 0.01076273 Iteration 2 RMS(Cart)= 0.01490247 RMS(Int)= 0.00180924 Iteration 3 RMS(Cart)= 0.00029071 RMS(Int)= 0.00179205 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00179205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61075 0.00675 0.00000 0.03423 0.03512 2.64587 R2 2.66478 -0.00318 0.00000 -0.01265 -0.01073 2.65405 R3 2.05582 0.00016 0.00000 0.00046 0.00046 2.05628 R4 2.05846 0.00002 0.00000 -0.00024 -0.00024 2.05822 R5 2.87884 -0.00064 0.00000 -0.01059 -0.01136 2.86748 R6 4.13084 0.00300 0.00000 0.08758 0.08715 4.21799 R7 2.60210 0.00398 0.00000 0.03401 0.03494 2.63705 R8 2.05791 0.00007 0.00000 0.00125 0.00125 2.05915 R9 2.85482 0.00010 0.00000 0.00128 0.00074 2.85556 R10 4.66566 0.00198 0.00000 -0.16944 -0.16917 4.49649 R11 2.05800 -0.00005 0.00000 -0.00087 -0.00087 2.05712 R12 2.06839 -0.00026 0.00000 0.00050 0.00050 2.06889 R13 2.07628 0.00024 0.00000 0.00047 0.00047 2.07675 R14 2.93387 -0.00094 0.00000 -0.00335 -0.00501 2.92886 R15 2.07351 -0.00069 0.00000 -0.00309 -0.00309 2.07041 R16 2.07761 -0.00022 0.00000 -0.00168 -0.00168 2.07594 R17 2.67673 -0.01692 0.00000 -0.08547 -0.08559 2.59113 R18 2.04164 -0.00060 0.00000 -0.00115 -0.00115 2.04048 R19 2.64404 0.00268 0.00000 0.01148 0.01168 2.65572 R20 2.03431 -0.00024 0.00000 0.00159 0.00159 2.03590 R21 2.59870 0.00557 0.00000 0.04237 0.04225 2.64095 R22 2.08482 -0.00011 0.00000 0.00761 0.00761 2.09243 R23 2.06844 0.00001 0.00000 -0.00388 -0.00388 2.06457 R24 2.68000 -0.00219 0.00000 0.00139 0.00131 2.68130 R25 2.70333 -0.00314 0.00000 -0.01061 -0.01076 2.69256 A1 2.05714 -0.00112 0.00000 -0.00795 -0.00844 2.04870 A2 2.11027 0.00047 0.00000 -0.00189 -0.00154 2.10872 A3 2.08359 0.00055 0.00000 0.01158 0.01174 2.09534 A4 2.07899 -0.00089 0.00000 -0.00325 -0.00245 2.07654 A5 2.05331 0.00110 0.00000 0.00967 0.00965 2.06297 A6 1.78238 -0.00109 0.00000 -0.03170 -0.03265 1.74973 A7 2.01539 -0.00020 0.00000 0.00125 0.00042 2.01581 A8 1.71996 0.00065 0.00000 0.01371 0.01435 1.73431 A9 1.69757 0.00049 0.00000 0.00494 0.00512 1.70270 A10 2.08564 -0.00129 0.00000 -0.01654 -0.01634 2.06931 A11 2.13554 0.00105 0.00000 -0.00866 -0.00961 2.12593 A12 1.67092 -0.00047 0.00000 0.02356 0.02226 1.69318 A13 2.02530 0.00011 0.00000 0.00579 0.00395 2.02925 A14 1.76267 0.00137 0.00000 0.02050 0.02075 1.78342 A15 1.53286 -0.00028 0.00000 0.02352 0.02478 1.55764 A16 2.08843 -0.00099 0.00000 -0.00580 -0.00654 2.08189 A17 2.08404 0.00006 0.00000 0.00688 0.00701 2.09106 A18 2.08287 0.00097 0.00000 0.00755 0.00749 2.09036 A19 1.93847 0.00026 0.00000 -0.00920 -0.00901 1.92946 A20 1.85275 0.00033 0.00000 0.00560 0.00576 1.85850 A21 1.96671 -0.00106 0.00000 -0.00034 -0.00100 1.96572 A22 1.85712 -0.00006 0.00000 0.00384 0.00377 1.86089 A23 1.94003 -0.00018 0.00000 -0.00485 -0.00515 1.93488 A24 1.90301 0.00082 0.00000 0.00611 0.00674 1.90974 A25 1.95266 0.00046 0.00000 0.00923 0.00943 1.96209 A26 1.89412 -0.00002 0.00000 -0.00024 -0.00029 1.89383 A27 1.91598 -0.00022 0.00000 -0.00875 -0.00881 1.90717 A28 1.94695 -0.00044 0.00000 -0.00377 -0.00422 1.94274 A29 1.91697 0.00010 0.00000 -0.00431 -0.00398 1.91299 A30 1.83328 0.00008 0.00000 0.00752 0.00755 1.84083 A31 1.91623 0.00131 0.00000 -0.02029 -0.02161 1.89462 A32 1.56857 0.00008 0.00000 0.04731 0.04796 1.61653 A33 1.85858 -0.00184 0.00000 -0.06013 -0.05771 1.80087 A34 2.19559 -0.00059 0.00000 -0.00683 -0.00668 2.18892 A35 1.87856 0.00136 0.00000 0.01390 0.01026 1.88882 A36 1.99491 -0.00076 0.00000 0.01072 0.01296 2.00786 A37 1.79579 0.00171 0.00000 0.05004 0.04906 1.84486 A38 1.51644 -0.00096 0.00000 0.00122 0.00043 1.51687 A39 1.80377 -0.00090 0.00000 -0.01358 -0.01155 1.79222 A40 2.24866 0.00008 0.00000 0.01378 0.01311 2.26177 A41 1.90841 0.00131 0.00000 0.00247 0.00008 1.90849 A42 2.04185 -0.00144 0.00000 -0.03470 -0.03303 2.00883 A43 1.92354 0.00027 0.00000 0.00352 0.00335 1.92689 A44 1.92800 0.00018 0.00000 0.00224 0.00385 1.93185 A45 1.91294 0.00003 0.00000 0.00349 0.00553 1.91847 A46 1.91990 0.00061 0.00000 -0.00468 -0.00181 1.91809 A47 1.90382 0.00099 0.00000 0.00781 0.01025 1.91407 A48 1.87487 -0.00211 0.00000 -0.01264 -0.02175 1.85313 A49 1.87380 0.00018 0.00000 -0.02809 -0.03970 1.83410 A50 1.86777 -0.00066 0.00000 -0.03171 -0.04347 1.82430 D1 -3.06928 0.00114 0.00000 0.03972 0.03950 -3.02978 D2 0.63182 0.00119 0.00000 0.02483 0.02473 0.65655 D3 -1.20046 0.00086 0.00000 0.03448 0.03494 -1.16552 D4 -0.19920 0.00082 0.00000 0.04870 0.04862 -0.15059 D5 -2.78130 0.00087 0.00000 0.03381 0.03385 -2.74745 D6 1.66962 0.00055 0.00000 0.04346 0.04406 1.71367 D7 0.01647 -0.00045 0.00000 -0.02302 -0.02249 -0.00602 D8 2.90518 -0.00016 0.00000 0.01658 0.01708 2.92226 D9 -2.85788 -0.00014 0.00000 -0.02976 -0.02944 -2.88732 D10 0.03083 0.00016 0.00000 0.00984 0.01013 0.04096 D11 -2.97306 0.00016 0.00000 0.03793 0.03829 -2.93478 D12 1.29851 -0.00008 0.00000 0.03486 0.03515 1.33366 D13 -0.78332 -0.00069 0.00000 0.02398 0.02373 -0.75959 D14 0.70793 0.00045 0.00000 0.02514 0.02507 0.73300 D15 -1.30368 0.00021 0.00000 0.02207 0.02193 -1.28175 D16 2.89766 -0.00040 0.00000 0.01119 0.01052 2.90818 D17 -1.09153 -0.00050 0.00000 0.00673 0.00599 -1.08554 D18 -3.10314 -0.00073 0.00000 0.00365 0.00285 -3.10028 D19 1.09821 -0.00135 0.00000 -0.00722 -0.00856 1.08965 D20 0.91132 0.00107 0.00000 0.07803 0.07693 0.98825 D21 -1.32931 0.00131 0.00000 0.06963 0.06871 -1.26060 D22 2.94025 0.00234 0.00000 0.05120 0.04935 2.98959 D23 3.04730 0.00000 0.00000 0.06938 0.06895 3.11625 D24 0.80667 0.00024 0.00000 0.06099 0.06073 0.86740 D25 -1.20696 0.00126 0.00000 0.04255 0.04137 -1.16559 D26 -1.18980 0.00005 0.00000 0.07487 0.07391 -1.11589 D27 2.85275 0.00029 0.00000 0.06647 0.06570 2.91845 D28 0.83912 0.00132 0.00000 0.04804 0.04633 0.88546 D29 2.93953 0.00020 0.00000 0.05443 0.05422 2.99376 D30 0.05065 0.00003 0.00000 0.01496 0.01474 0.06539 D31 -0.50129 -0.00029 0.00000 -0.02185 -0.02145 -0.52274 D32 2.89301 -0.00045 0.00000 -0.06133 -0.06093 2.83208 D33 1.08803 -0.00079 0.00000 0.02012 0.02075 1.10878 D34 -1.80085 -0.00095 0.00000 -0.01936 -0.01873 -1.81959 D35 0.29470 0.00097 0.00000 0.06932 0.06951 0.36421 D36 2.45032 0.00071 0.00000 0.07053 0.07028 2.52060 D37 -1.83818 0.00068 0.00000 0.07469 0.07441 -1.76377 D38 -3.13648 0.00027 0.00000 -0.00800 -0.00772 3.13898 D39 -0.98086 0.00001 0.00000 -0.00678 -0.00695 -0.98782 D40 1.01382 -0.00002 0.00000 -0.00262 -0.00282 1.01100 D41 -1.37060 0.00167 0.00000 0.02673 0.02809 -1.34250 D42 0.78502 0.00141 0.00000 0.02794 0.02886 0.81388 D43 2.77971 0.00139 0.00000 0.03210 0.03299 2.81270 D44 -1.04969 -0.00095 0.00000 0.05820 0.05856 -0.99113 D45 1.20503 -0.00091 0.00000 0.07856 0.07929 1.28433 D46 -3.03587 -0.00267 0.00000 0.04231 0.04484 -2.99103 D47 3.11158 0.00021 0.00000 0.06381 0.06356 -3.10805 D48 -0.91689 0.00025 0.00000 0.08416 0.08430 -0.83258 D49 1.12539 -0.00151 0.00000 0.04791 0.04985 1.17524 D50 1.08499 0.00008 0.00000 0.05216 0.05264 1.13763 D51 -2.94347 0.00012 0.00000 0.07252 0.07338 -2.87010 D52 -0.90119 -0.00165 0.00000 0.03627 0.03892 -0.86227 D53 0.30942 -0.00035 0.00000 -0.06655 -0.06651 0.24291 D54 -1.81611 -0.00034 0.00000 -0.07011 -0.06984 -1.88595 D55 2.44174 -0.00025 0.00000 -0.07446 -0.07416 2.36758 D56 2.49831 -0.00097 0.00000 -0.08287 -0.08319 2.41512 D57 0.37278 -0.00096 0.00000 -0.08644 -0.08652 0.28626 D58 -1.65255 -0.00087 0.00000 -0.09078 -0.09084 -1.74339 D59 -1.74298 -0.00065 0.00000 -0.07728 -0.07750 -1.82048 D60 2.41467 -0.00064 0.00000 -0.08085 -0.08083 2.33384 D61 0.38934 -0.00054 0.00000 -0.08519 -0.08515 0.30419 D62 0.09062 -0.00063 0.00000 -0.07729 -0.07753 0.01309 D63 -1.59313 -0.00082 0.00000 -0.12518 -0.12510 -1.71823 D64 1.99916 -0.00039 0.00000 -0.06897 -0.06782 1.93134 D65 1.92093 0.00024 0.00000 -0.03408 -0.03462 1.88631 D66 0.23718 0.00006 0.00000 -0.08196 -0.08219 0.15499 D67 -2.45372 0.00049 0.00000 -0.02576 -0.02491 -2.47863 D68 -1.92567 0.00011 0.00000 -0.00305 -0.00432 -1.92999 D69 2.67377 -0.00008 0.00000 -0.05094 -0.05189 2.62188 D70 -0.01713 0.00035 0.00000 0.00526 0.00539 -0.01174 D71 -2.15854 -0.00140 0.00000 -0.11165 -0.10981 -2.26834 D72 -0.10453 -0.00014 0.00000 -0.15920 -0.15829 -0.26282 D73 2.42238 -0.00031 0.00000 -0.14036 -0.14029 2.28208 D74 2.03365 0.00165 0.00000 0.20057 0.19898 2.23264 D75 0.13046 -0.00035 0.00000 0.14960 0.14907 0.27953 D76 -2.62052 -0.00032 0.00000 0.18558 0.18521 -2.43531 D77 -1.90205 0.00082 0.00000 0.25256 0.25402 -1.64803 D78 2.25377 -0.00004 0.00000 0.24977 0.24846 2.50223 D79 0.18365 -0.00033 0.00000 0.25040 0.24977 0.43341 D80 1.90143 -0.00030 0.00000 -0.24868 -0.24950 1.65193 D81 -2.27433 0.00065 0.00000 -0.23738 -0.23540 -2.50973 D82 -0.19386 0.00072 0.00000 -0.24587 -0.24439 -0.43826 Item Value Threshold Converged? Maximum Force 0.016919 0.000450 NO RMS Force 0.001823 0.000300 NO Maximum Displacement 0.508673 0.001800 NO RMS Displacement 0.083925 0.001200 NO Predicted change in Energy=-3.287414D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.589678 1.574159 -0.107367 2 6 0 -2.538559 2.172207 0.730690 3 6 0 -2.362447 -0.553211 0.737765 4 6 0 -1.511537 0.171907 -0.097385 5 1 0 -1.115579 2.140705 -0.906303 6 1 0 -2.695035 3.248201 0.667226 7 1 0 -2.392023 -1.637750 0.636502 8 1 0 -0.943387 -0.343922 -0.869486 9 6 0 -2.777797 1.556810 2.096915 10 1 0 -3.674929 1.982172 2.558249 11 1 0 -1.928405 1.856039 2.726780 12 6 0 -2.863043 0.010057 2.047552 13 1 0 -3.890005 -0.337372 2.205709 14 1 0 -2.278453 -0.417883 2.873329 15 6 0 -4.422891 1.473107 -0.240218 16 6 0 -4.406041 0.102922 -0.289341 17 6 0 -6.209651 0.708869 0.877661 18 1 0 -4.289834 2.131243 -1.085836 19 1 0 -4.139898 -0.551725 -1.102542 20 1 0 -7.084462 0.705936 0.198884 21 1 0 -6.535704 0.662887 1.919379 22 8 0 -5.418070 1.867987 0.670107 23 8 0 -5.367609 -0.403746 0.589160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400135 0.000000 3 C 2.416015 2.731112 0.000000 4 C 1.404463 2.396182 1.395465 0.000000 5 H 1.088137 2.169242 3.393350 2.165016 0.000000 6 H 2.150402 1.089162 3.816585 3.383620 2.489423 7 H 3.393149 3.813938 1.089658 2.142127 4.276246 8 H 2.162765 3.381723 2.154250 1.088583 2.490859 9 C 2.504155 1.517405 2.544011 2.887270 3.481842 10 H 3.408850 2.160421 3.385991 3.874238 4.310282 11 H 2.868202 2.111072 3.154213 3.314512 3.733767 12 C 2.951534 2.552315 1.511095 2.540378 4.039623 13 H 3.780977 3.209374 2.129526 3.349735 4.850044 14 H 3.650642 3.371516 2.141495 3.124284 4.710017 15 C 2.838126 2.232064 3.050876 3.192101 3.439138 16 C 3.182696 2.968147 2.379439 2.901682 3.919227 17 C 4.802412 3.954728 4.051345 4.828180 5.584107 18 H 2.925506 2.523571 3.774472 3.540476 3.179342 19 H 3.466032 3.653059 2.558528 2.905558 4.053911 20 H 5.571379 4.806039 4.916632 5.606288 6.237593 21 H 5.422296 4.434884 4.504573 5.436052 6.288576 22 O 3.917574 2.896170 3.899181 4.327440 4.590302 23 O 4.320883 3.828720 3.012544 3.958790 5.175945 6 7 8 9 10 6 H 0.000000 7 H 4.895434 0.000000 8 H 4.281718 2.457751 0.000000 9 C 2.216227 3.533673 3.972075 0.000000 10 H 2.477698 4.294507 4.961996 1.094809 0.000000 11 H 2.601461 4.097654 4.329344 1.098970 1.759164 12 C 3.524075 2.219952 3.509913 1.549887 2.192991 13 H 4.080591 2.529297 4.259041 2.199266 2.356019 14 H 4.298906 2.550366 3.974485 2.179811 2.794581 15 C 2.638162 3.817132 3.975490 2.859288 2.941090 16 C 3.706122 2.818402 3.539239 3.234066 3.489251 17 C 4.341084 4.487657 5.647516 3.739412 3.297043 18 H 2.619963 4.557789 4.167968 3.570173 3.698606 19 H 4.433863 2.694215 3.211726 4.066665 4.476407 20 H 5.094068 5.263397 6.321109 4.782663 4.338237 21 H 4.796089 4.910071 6.329727 3.866843 3.214452 22 O 3.052853 4.631229 5.223570 3.017226 2.572287 23 O 4.526087 3.221664 4.658860 3.581094 3.526341 11 12 13 14 15 11 H 0.000000 12 C 2.177740 0.000000 13 H 2.988385 1.095615 0.000000 14 H 2.305370 1.098538 1.746224 0.000000 15 C 3.895147 3.131698 3.089395 4.227130 0.000000 16 C 4.278911 2.801880 2.585619 3.847122 1.371169 17 C 4.802532 3.613415 2.870382 4.550448 2.241925 18 H 4.493120 4.043919 4.133787 5.120418 1.079777 19 H 5.035051 3.445149 3.324594 4.392089 2.218926 20 H 5.856443 4.660708 3.914128 5.613675 2.804519 21 H 4.827288 3.732433 2.842926 4.494694 3.127986 22 O 4.050656 3.446364 3.091386 4.465040 1.405348 23 O 4.637260 2.927625 2.191107 3.841941 2.258969 16 17 18 19 20 16 C 0.000000 17 C 2.232057 0.000000 18 H 2.182200 3.092599 0.000000 19 H 1.077353 3.129565 2.687206 0.000000 20 H 2.788536 1.107267 3.389979 3.456280 0.000000 21 H 3.118890 1.092521 4.028812 4.043164 1.806403 22 O 2.249489 1.418885 2.103701 3.260523 2.085492 23 O 1.397530 1.424844 3.223877 2.095478 2.081176 21 22 23 21 H 0.000000 22 O 2.064474 0.000000 23 O 2.066794 2.273735 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 -2.083726 -0.736455 -0.760734 2 6 0 -1.152079 -1.352085 0.083904 3 6 0 -1.248188 1.377218 0.058649 4 6 0 -2.120704 0.667505 -0.767393 5 1 0 -2.574911 -1.298298 -1.552638 6 1 0 -1.027277 -2.432883 0.033164 7 1 0 -1.186907 2.459144 -0.055522 8 1 0 -2.674138 1.190573 -1.545291 9 6 0 -0.893739 -0.727790 1.442592 10 1 0 -0.009076 -1.173776 1.908505 11 1 0 -1.751007 -0.994475 2.076396 12 6 0 -0.763214 0.815102 1.374792 13 1 0 0.273628 1.134112 1.528294 14 1 0 -1.334304 1.269780 2.195712 15 6 0 0.751119 -0.720136 -0.896192 16 6 0 0.774414 0.649274 -0.961600 17 6 0 2.560469 0.004584 0.211626 18 1 0 0.598102 -1.384081 -1.733856 19 1 0 0.526894 1.301743 -1.782398 20 1 0 3.434414 -0.026205 -0.467575 21 1 0 2.888613 0.053348 1.252560 22 8 0 1.735062 -1.133200 0.018268 23 8 0 1.751172 1.137915 -0.089668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9526817 1.0095437 0.9412968 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.5290251315 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.94D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.014440 0.001332 -0.001130 Ang= 1.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486266685 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0093 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 -0.007246322 0.002367411 0.003737392 2 6 0.006518824 -0.001248652 -0.005099733 3 6 0.005331942 0.005145800 -0.004356907 4 6 -0.002183111 -0.004470066 0.005257369 5 1 0.000050960 0.000097976 0.000353789 6 1 -0.000048432 0.000058298 -0.000455561 7 1 -0.001097950 0.000384463 0.000113446 8 1 -0.000244956 -0.000169142 0.000005134 9 6 -0.000736762 0.000386181 -0.000448186 10 1 0.000035036 0.000014089 -0.000878234 11 1 -0.000605450 0.000397702 0.000420648 12 6 0.000191518 -0.002034328 0.001127650 13 1 0.000519136 -0.000138014 0.001315319 14 1 0.001288159 -0.000043878 -0.000584394 15 6 -0.000244991 0.016399580 0.000969306 16 6 -0.001182287 -0.022145562 -0.000049456 17 6 0.002109309 0.000065436 0.001304331 18 1 0.002095553 0.001428737 0.000670741 19 1 0.000306392 0.001759981 -0.000930482 20 1 0.001845186 0.000119568 0.000060972 21 1 0.000843786 0.000125648 0.000359318 22 8 -0.004196904 0.000969354 -0.000006032 23 8 -0.003348635 0.000529417 -0.002886431 ------------------------------------------------------------------- Cartesian Forces: Max 0.022145562 RMS 0.003999254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014829998 RMS 0.001726653 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04209 -0.00073 0.00122 0.00370 0.00648 Eigenvalues --- 0.01393 0.01565 0.01773 0.01782 0.02105 Eigenvalues --- 0.02480 0.02790 0.03262 0.03378 0.03396 Eigenvalues --- 0.03609 0.03955 0.04037 0.04265 0.04315 Eigenvalues --- 0.04668 0.05253 0.05451 0.06113 0.06763 Eigenvalues --- 0.06951 0.07716 0.07837 0.08729 0.08798 Eigenvalues --- 0.09655 0.09717 0.10717 0.11006 0.11120 Eigenvalues --- 0.11672 0.12034 0.14718 0.17441 0.18736 Eigenvalues --- 0.22170 0.22627 0.23469 0.24072 0.24841 Eigenvalues --- 0.27188 0.28183 0.31878 0.31903 0.32838 Eigenvalues --- 0.33564 0.33926 0.34104 0.34383 0.34469 Eigenvalues --- 0.34773 0.34852 0.35138 0.35352 0.35648 Eigenvalues --- 0.35826 0.39466 0.54873 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 R17 1 -0.64096 -0.53255 0.13680 -0.13406 0.12873 D73 D32 D5 D31 D13 1 -0.11873 -0.11653 0.11452 -0.11102 -0.10791 RFO step: Lambda0=2.110235990D-06 Lambda=-3.92757306D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08310500 RMS(Int)= 0.01411986 Iteration 2 RMS(Cart)= 0.01216546 RMS(Int)= 0.00129180 Iteration 3 RMS(Cart)= 0.00020868 RMS(Int)= 0.00127450 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00127450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64587 -0.00701 0.00000 -0.03050 -0.03069 2.61518 R2 2.65405 0.00237 0.00000 -0.00024 -0.00023 2.65382 R3 2.05628 -0.00019 0.00000 0.00004 0.00004 2.05632 R4 2.05822 0.00009 0.00000 0.00061 0.00061 2.05883 R5 2.86748 0.00023 0.00000 -0.00107 -0.00082 2.86666 R6 4.21799 -0.00132 0.00000 -0.04497 -0.04531 4.17268 R7 2.63705 -0.00615 0.00000 -0.03595 -0.03575 2.60129 R8 2.05915 -0.00036 0.00000 -0.00131 -0.00131 2.05784 R9 2.85556 0.00038 0.00000 0.00487 0.00507 2.86063 R10 4.49649 0.00176 0.00000 -0.02131 -0.02131 4.47518 R11 2.05712 -0.00005 0.00000 -0.00071 -0.00071 2.05642 R12 2.06889 -0.00039 0.00000 -0.00049 -0.00049 2.06840 R13 2.07675 -0.00012 0.00000 -0.00098 -0.00098 2.07577 R14 2.92886 0.00157 0.00000 0.01123 0.01181 2.94067 R15 2.07041 -0.00025 0.00000 -0.00220 -0.00220 2.06822 R16 2.07594 0.00026 0.00000 0.00093 0.00093 2.07686 R17 2.59113 0.01483 0.00000 0.07169 0.07162 2.66275 R18 2.04048 0.00060 0.00000 -0.00125 -0.00125 2.03923 R19 2.65572 0.00111 0.00000 -0.00366 -0.00352 2.65220 R20 2.03590 -0.00029 0.00000 0.00033 0.00033 2.03624 R21 2.64095 -0.00130 0.00000 -0.00688 -0.00670 2.63425 R22 2.09243 -0.00150 0.00000 -0.00511 -0.00511 2.08732 R23 2.06457 0.00009 0.00000 -0.00014 -0.00014 2.06442 R24 2.68130 0.00041 0.00000 0.00172 0.00122 2.68252 R25 2.69256 0.00078 0.00000 -0.00525 -0.00559 2.68698 A1 2.04870 0.00143 0.00000 0.01507 0.01380 2.06250 A2 2.10872 -0.00087 0.00000 -0.00766 -0.00730 2.10143 A3 2.09534 -0.00033 0.00000 -0.00054 -0.00003 2.09531 A4 2.07654 0.00104 0.00000 0.00710 0.00657 2.08311 A5 2.06297 -0.00133 0.00000 0.02884 0.02658 2.08954 A6 1.74973 -0.00050 0.00000 -0.01198 -0.01077 1.73896 A7 2.01581 0.00027 0.00000 -0.00412 -0.00332 2.01249 A8 1.73431 -0.00110 0.00000 -0.01708 -0.01723 1.71708 A9 1.70270 0.00165 0.00000 -0.03182 -0.03268 1.67001 A10 2.06931 0.00089 0.00000 0.00646 0.00619 2.07549 A11 2.12593 -0.00083 0.00000 -0.01015 -0.01383 2.11210 A12 1.69318 -0.00044 0.00000 0.02018 0.02183 1.71501 A13 2.02925 -0.00029 0.00000 -0.01622 -0.01414 2.01511 A14 1.78342 -0.00140 0.00000 -0.02679 -0.02668 1.75674 A15 1.55764 0.00236 0.00000 0.05945 0.05846 1.61610 A16 2.08189 0.00088 0.00000 -0.01045 -0.01120 2.07070 A17 2.09106 -0.00014 0.00000 0.00218 0.00261 2.09366 A18 2.09036 -0.00069 0.00000 0.00857 0.00897 2.09933 A19 1.92946 -0.00031 0.00000 -0.02786 -0.02588 1.90358 A20 1.85850 -0.00049 0.00000 0.01600 0.01814 1.87664 A21 1.96572 0.00079 0.00000 0.01045 0.00367 1.96938 A22 1.86089 0.00006 0.00000 -0.00539 -0.00631 1.85458 A23 1.93488 0.00030 0.00000 0.00329 0.00561 1.94049 A24 1.90974 -0.00043 0.00000 0.00351 0.00482 1.91456 A25 1.96209 -0.00085 0.00000 0.00347 -0.00344 1.95865 A26 1.89383 0.00066 0.00000 0.02473 0.02723 1.92106 A27 1.90717 -0.00017 0.00000 -0.03515 -0.03336 1.87381 A28 1.94274 0.00028 0.00000 -0.00758 -0.00570 1.93704 A29 1.91299 0.00026 0.00000 -0.00077 0.00085 1.91384 A30 1.84083 -0.00014 0.00000 0.01542 0.01465 1.85548 A31 1.89462 -0.00036 0.00000 0.02274 0.02130 1.91592 A32 1.61653 -0.00138 0.00000 -0.06738 -0.06656 1.54997 A33 1.80087 0.00213 0.00000 -0.00987 -0.00949 1.79138 A34 2.18892 0.00079 0.00000 0.02070 0.02155 2.21047 A35 1.88882 -0.00140 0.00000 0.00045 -0.00015 1.88867 A36 2.00786 0.00062 0.00000 0.01615 0.01454 2.02241 A37 1.84486 -0.00285 0.00000 -0.03863 -0.03932 1.80553 A38 1.51687 0.00146 0.00000 0.05914 0.05840 1.57527 A39 1.79222 0.00299 0.00000 0.05731 0.05694 1.84916 A40 2.26177 -0.00052 0.00000 -0.05346 -0.05203 2.20973 A41 1.90849 -0.00129 0.00000 -0.02142 -0.02159 1.88690 A42 2.00883 0.00132 0.00000 0.04132 0.03684 2.04567 A43 1.92689 0.00106 0.00000 0.00973 0.00972 1.93661 A44 1.93185 -0.00152 0.00000 -0.01776 -0.01733 1.91452 A45 1.91847 -0.00148 0.00000 -0.00890 -0.00857 1.90990 A46 1.91809 -0.00131 0.00000 0.00184 0.00167 1.91977 A47 1.91407 -0.00105 0.00000 0.00334 0.00329 1.91736 A48 1.85313 0.00437 0.00000 0.01179 0.01116 1.86428 A49 1.83410 -0.00102 0.00000 -0.00604 -0.00549 1.82861 A50 1.82430 -0.00016 0.00000 0.00703 0.00740 1.83170 D1 -3.02978 -0.00055 0.00000 0.03476 0.03483 -2.99495 D2 0.65655 -0.00059 0.00000 -0.02612 -0.02734 0.62921 D3 -1.16552 -0.00181 0.00000 0.00926 0.00968 -1.15584 D4 -0.15059 0.00036 0.00000 0.06384 0.06396 -0.08663 D5 -2.74745 0.00032 0.00000 0.00296 0.00179 -2.74566 D6 1.71367 -0.00090 0.00000 0.03834 0.03881 1.75248 D7 -0.00602 0.00032 0.00000 -0.01917 -0.01945 -0.02547 D8 2.92226 0.00048 0.00000 -0.01651 -0.01638 2.90588 D9 -2.88732 -0.00050 0.00000 -0.04687 -0.04732 -2.93464 D10 0.04096 -0.00033 0.00000 -0.04421 -0.04425 -0.00328 D11 -2.93478 0.00016 0.00000 0.16747 0.16849 -2.76629 D12 1.33366 0.00052 0.00000 0.17905 0.17921 1.51287 D13 -0.75959 0.00091 0.00000 0.15823 0.15894 -0.60065 D14 0.73300 -0.00014 0.00000 0.10568 0.10618 0.83917 D15 -1.28175 0.00023 0.00000 0.11726 0.11690 -1.16485 D16 2.90818 0.00062 0.00000 0.09645 0.09663 3.00481 D17 -1.08554 0.00017 0.00000 0.14288 0.14325 -0.94228 D18 -3.10028 0.00053 0.00000 0.15447 0.15398 -2.94631 D19 1.08965 0.00092 0.00000 0.13365 0.13370 1.22335 D20 0.98825 -0.00079 0.00000 0.04030 0.04134 1.02959 D21 -1.26060 -0.00090 0.00000 0.04147 0.04172 -1.21888 D22 2.98959 -0.00151 0.00000 0.04548 0.04533 3.03492 D23 3.11625 -0.00019 0.00000 0.03877 0.03990 -3.12704 D24 0.86740 -0.00030 0.00000 0.03993 0.04027 0.90767 D25 -1.16559 -0.00091 0.00000 0.04394 0.04388 -1.12171 D26 -1.11589 0.00026 0.00000 0.02235 0.02517 -1.09072 D27 2.91845 0.00015 0.00000 0.02351 0.02554 2.94399 D28 0.88546 -0.00046 0.00000 0.02752 0.02915 0.91461 D29 2.99376 0.00006 0.00000 0.00472 0.00552 2.99928 D30 0.06539 -0.00017 0.00000 0.00285 0.00324 0.06863 D31 -0.52274 -0.00069 0.00000 -0.05970 -0.05878 -0.58152 D32 2.83208 -0.00092 0.00000 -0.06157 -0.06107 2.77101 D33 1.10878 0.00171 0.00000 0.02197 0.02166 1.13044 D34 -1.81959 0.00148 0.00000 0.02010 0.01938 -1.80021 D35 0.36421 0.00035 0.00000 0.18088 0.18080 0.54502 D36 2.52060 0.00061 0.00000 0.19129 0.19094 2.71154 D37 -1.76377 0.00071 0.00000 0.20428 0.20464 -1.55913 D38 3.13898 -0.00014 0.00000 0.12241 0.12272 -3.02148 D39 -0.98782 0.00012 0.00000 0.13282 0.13286 -0.85496 D40 1.01100 0.00022 0.00000 0.14581 0.14656 1.15756 D41 -1.34250 -0.00055 0.00000 0.12071 0.12035 -1.22215 D42 0.81388 -0.00030 0.00000 0.13111 0.13049 0.94437 D43 2.81270 -0.00020 0.00000 0.14411 0.14419 2.95689 D44 -0.99113 0.00015 0.00000 0.04180 0.04030 -0.95083 D45 1.28433 -0.00040 0.00000 -0.00184 -0.00294 1.28138 D46 -2.99103 0.00142 0.00000 0.05637 0.05705 -2.93398 D47 -3.10805 -0.00026 0.00000 0.03573 0.03429 -3.07376 D48 -0.83258 -0.00081 0.00000 -0.00792 -0.00896 -0.84154 D49 1.17524 0.00100 0.00000 0.05030 0.05103 1.22627 D50 1.13763 -0.00039 0.00000 0.04093 0.03832 1.17595 D51 -2.87010 -0.00093 0.00000 -0.00272 -0.00493 -2.87503 D52 -0.86227 0.00088 0.00000 0.05550 0.05506 -0.80721 D53 0.24291 -0.00044 0.00000 -0.21353 -0.21308 0.02983 D54 -1.88595 -0.00088 0.00000 -0.24259 -0.24183 -2.12778 D55 2.36758 -0.00104 0.00000 -0.25653 -0.25692 2.11066 D56 2.41512 -0.00002 0.00000 -0.23987 -0.24009 2.17503 D57 0.28626 -0.00046 0.00000 -0.26893 -0.26884 0.01742 D58 -1.74339 -0.00062 0.00000 -0.28287 -0.28393 -2.02732 D59 -1.82048 -0.00003 0.00000 -0.24238 -0.24151 -2.06199 D60 2.33384 -0.00048 0.00000 -0.27143 -0.27026 2.06358 D61 0.30419 -0.00063 0.00000 -0.28538 -0.28535 0.01884 D62 0.01309 0.00036 0.00000 -0.05430 -0.05407 -0.04098 D63 -1.71823 0.00109 0.00000 -0.07844 -0.07798 -1.79621 D64 1.93134 0.00187 0.00000 -0.01631 -0.01661 1.91472 D65 1.88631 -0.00137 0.00000 -0.11436 -0.11422 1.77209 D66 0.15499 -0.00063 0.00000 -0.13850 -0.13814 0.01685 D67 -2.47863 0.00014 0.00000 -0.07638 -0.07677 -2.55540 D68 -1.92999 -0.00125 0.00000 -0.05409 -0.05333 -1.98332 D69 2.62188 -0.00052 0.00000 -0.07822 -0.07725 2.54463 D70 -0.01174 0.00026 0.00000 -0.01610 -0.01588 -0.02762 D71 -2.26834 0.00085 0.00000 -0.01511 -0.01375 -2.28210 D72 -0.26282 0.00088 0.00000 0.00612 0.00576 -0.25706 D73 2.28208 0.00116 0.00000 0.06218 0.06306 2.34515 D74 2.23264 -0.00357 0.00000 -0.00392 -0.00594 2.22670 D75 0.27953 -0.00127 0.00000 0.02096 0.02096 0.30049 D76 -2.43531 -0.00016 0.00000 0.10060 0.10237 -2.33294 D77 -1.64803 -0.00030 0.00000 0.02430 0.02445 -1.62359 D78 2.50223 0.00025 0.00000 0.02263 0.02260 2.52484 D79 0.43341 -0.00030 0.00000 0.01098 0.01133 0.44474 D80 1.65193 0.00010 0.00000 -0.04358 -0.04388 1.60805 D81 -2.50973 -0.00021 0.00000 -0.03506 -0.03521 -2.54494 D82 -0.43826 0.00016 0.00000 -0.02444 -0.02503 -0.46329 Item Value Threshold Converged? Maximum Force 0.014830 0.000450 NO RMS Force 0.001727 0.000300 NO Maximum Displacement 0.509239 0.001800 NO RMS Displacement 0.089026 0.001200 NO Predicted change in Energy=-3.859706D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609622 1.564033 -0.093826 2 6 0 -2.543362 2.153321 0.740458 3 6 0 -2.360924 -0.558158 0.713732 4 6 0 -1.530734 0.162071 -0.115080 5 1 0 -1.112814 2.149539 -0.864835 6 1 0 -2.717810 3.226629 0.672979 7 1 0 -2.401105 -1.641127 0.606938 8 1 0 -0.974825 -0.339005 -0.905071 9 6 0 -2.844205 1.531088 2.090836 10 1 0 -3.827421 1.871693 2.430412 11 1 0 -2.115359 1.930757 2.808920 12 6 0 -2.763312 -0.022823 2.071311 13 1 0 -3.712484 -0.468669 2.384555 14 1 0 -2.008975 -0.362841 2.794654 15 6 0 -4.399464 1.463497 -0.236617 16 6 0 -4.430267 0.054978 -0.260985 17 6 0 -6.221482 0.774828 0.861914 18 1 0 -4.179047 2.117435 -1.066237 19 1 0 -4.224046 -0.577697 -1.108491 20 1 0 -7.061582 0.784841 0.144842 21 1 0 -6.586584 0.768802 1.891526 22 8 0 -5.395187 1.908814 0.646556 23 8 0 -5.414426 -0.372407 0.628939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383893 0.000000 3 C 2.391714 2.717741 0.000000 4 C 1.404340 2.392162 1.376544 0.000000 5 H 1.088159 2.150220 3.373614 2.164906 0.000000 6 H 2.140162 1.089484 3.801795 3.379601 2.470022 7 H 3.374992 3.799461 1.088964 2.128469 4.265555 8 H 2.163941 3.373391 2.142386 1.088208 2.492691 9 C 2.509586 1.516971 2.548514 2.909549 3.480831 10 H 3.374176 2.141043 3.316893 3.831071 4.278428 11 H 2.969206 2.123972 3.262639 3.466959 3.814372 12 C 2.921803 2.560303 1.513778 2.516693 4.008024 13 H 3.833572 3.308282 2.150900 3.377283 4.916485 14 H 3.495088 3.291863 2.119494 2.995129 4.528467 15 C 2.795302 2.208087 3.024218 3.152473 3.415754 16 C 3.203315 2.994386 2.368161 2.905176 3.969548 17 C 4.775514 3.929829 4.086896 4.830435 5.565067 18 H 2.802460 2.437396 3.692243 3.426618 3.073008 19 H 3.528706 3.701590 2.606166 2.964464 4.144508 20 H 5.512529 4.758342 4.921735 5.571866 6.186250 21 H 5.417025 4.426002 4.583036 5.473226 6.282206 22 O 3.872666 2.863828 3.911166 4.308735 4.547634 23 O 4.329980 3.825540 3.060322 3.990275 5.205328 6 7 8 9 10 6 H 0.000000 7 H 4.878496 0.000000 8 H 4.271064 2.452747 0.000000 9 C 2.213855 3.530048 3.995908 0.000000 10 H 2.481061 4.207059 4.914258 1.094549 0.000000 11 H 2.569918 4.205797 4.499596 1.098452 1.754398 12 C 3.537845 2.212350 3.486762 1.556138 2.202378 13 H 4.192147 2.500859 4.281732 2.199820 2.343631 14 H 4.229450 2.563958 3.841614 2.186306 2.903886 15 C 2.600762 3.787310 3.927339 2.800078 2.758061 16 C 3.723462 2.783444 3.536968 3.197742 3.302650 17 C 4.280507 4.527376 5.647146 3.672626 3.065098 18 H 2.527924 4.481895 4.040682 3.477458 3.522866 19 H 4.462654 2.719687 3.264320 4.072668 4.322113 20 H 5.010950 5.274363 6.278054 4.704259 4.106687 21 H 4.742698 4.997615 6.367105 3.824423 3.019892 22 O 2.984240 4.644156 5.196137 2.955695 2.375166 23 O 4.497415 3.269594 4.697271 3.516600 3.286317 11 12 13 14 15 11 H 0.000000 12 C 2.186409 0.000000 13 H 2.913441 1.094453 0.000000 14 H 2.296107 1.099027 1.755370 0.000000 15 C 3.835461 3.195727 3.328024 4.270661 0.000000 16 C 4.278044 2.867821 2.790752 3.920989 1.409067 17 C 4.689056 3.749377 3.187443 4.772315 2.236243 18 H 4.394371 4.053297 4.337462 5.076165 1.079114 19 H 5.107348 3.542989 3.531990 4.493021 2.226523 20 H 5.733722 4.778989 4.219486 5.819581 2.773619 21 H 4.709948 3.908503 3.167785 4.801120 3.129710 22 O 3.928559 3.562010 3.391836 4.608815 1.403484 23 O 4.576104 3.038265 2.447052 4.035779 2.269335 16 17 18 19 20 16 C 0.000000 17 C 2.233279 0.000000 18 H 2.228289 3.113180 0.000000 19 H 1.077530 3.114734 2.695839 0.000000 20 H 2.760655 1.104564 3.398753 3.388063 0.000000 21 H 3.129305 1.092445 4.045170 4.049042 1.810189 22 O 2.278467 1.419530 2.110966 3.261058 2.071691 23 O 1.393984 1.421888 3.255625 2.116084 2.070434 21 22 23 21 H 0.000000 22 O 2.066156 0.000000 23 O 2.066504 2.281371 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 -2.044001 -0.798529 -0.738690 2 6 0 -1.114755 -1.360234 0.119301 3 6 0 -1.289190 1.349058 -0.004912 4 6 0 -2.118727 0.601993 -0.810292 5 1 0 -2.539958 -1.409824 -1.489979 6 1 0 -0.943217 -2.435752 0.090811 7 1 0 -1.245496 2.427402 -0.150194 8 1 0 -2.670551 1.076068 -1.619576 9 6 0 -0.816574 -0.690980 1.447604 10 1 0 0.164514 -1.021980 1.802490 11 1 0 -1.548958 -1.062689 2.177016 12 6 0 -0.892866 0.861461 1.372295 13 1 0 0.056559 1.315560 1.672649 14 1 0 -1.648601 1.229222 2.080446 15 6 0 0.746580 -0.710965 -0.875451 16 6 0 0.781573 0.695691 -0.950024 17 6 0 2.566949 0.011424 0.203989 18 1 0 0.527007 -1.393517 -1.681924 19 1 0 0.580009 1.298247 -1.820294 20 1 0 3.409389 -0.026560 -0.509393 21 1 0 2.928654 0.053223 1.233969 22 8 0 1.738068 -1.127218 0.026465 23 8 0 1.764021 1.151854 -0.072583 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9485055 1.0088607 0.9390406 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.1773216466 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.65D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.010847 0.002864 -0.009736 Ang= 1.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486845644 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0093 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 0.007419156 -0.002257391 -0.004042816 2 6 -0.006511926 0.000508280 0.004118783 3 6 -0.009525554 -0.007883944 0.004734127 4 6 0.006689224 0.005892980 -0.005171768 5 1 -0.000382640 -0.000343346 -0.000754929 6 1 0.001087389 0.000148430 0.000456041 7 1 -0.000189502 -0.000360709 -0.000009662 8 1 -0.000167447 0.000196575 -0.000387478 9 6 -0.000478902 0.000809543 0.000896949 10 1 0.000168519 -0.000249678 0.000332925 11 1 -0.000092023 0.000079273 -0.000078803 12 6 0.001053975 0.001815136 -0.001300913 13 1 -0.000342223 -0.000599644 -0.000613660 14 1 -0.000493410 0.000073099 0.000401424 15 6 0.001163914 -0.007045952 0.001014953 16 6 0.005406327 0.015854405 0.002879666 17 6 0.000713908 -0.000108191 0.000076996 18 1 -0.003012327 -0.000944523 -0.001034389 19 1 0.000273631 -0.002131709 0.000546678 20 1 -0.000648003 0.000012370 0.000422675 21 1 0.000942037 -0.000082087 0.000138981 22 8 -0.001271567 -0.001019209 -0.002230102 23 8 -0.001802557 -0.002363711 -0.000395678 ------------------------------------------------------------------- Cartesian Forces: Max 0.015854405 RMS 0.003415795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009726541 RMS 0.001447113 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04188 -0.00039 0.00158 0.00429 0.00680 Eigenvalues --- 0.01416 0.01584 0.01779 0.01850 0.02163 Eigenvalues --- 0.02485 0.02792 0.03279 0.03409 0.03443 Eigenvalues --- 0.03706 0.03982 0.04060 0.04277 0.04388 Eigenvalues --- 0.04668 0.05393 0.05490 0.06131 0.06766 Eigenvalues --- 0.06952 0.07737 0.07893 0.08742 0.08867 Eigenvalues --- 0.09644 0.09747 0.10740 0.11023 0.11140 Eigenvalues --- 0.11713 0.12038 0.14807 0.17564 0.18768 Eigenvalues --- 0.22476 0.22759 0.23760 0.24091 0.24802 Eigenvalues --- 0.27115 0.28401 0.31879 0.31880 0.32974 Eigenvalues --- 0.33565 0.33926 0.34127 0.34393 0.34485 Eigenvalues --- 0.34775 0.34854 0.35141 0.35374 0.35657 Eigenvalues --- 0.35996 0.39450 0.54902 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 R17 1 0.63671 0.54310 0.13567 -0.12918 -0.12907 D76 D32 D5 D73 D31 1 -0.12180 0.11944 -0.11908 0.11665 0.11097 RFO step: Lambda0=1.082224131D-04 Lambda=-3.19973725D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.05168238 RMS(Int)= 0.00210714 Iteration 2 RMS(Cart)= 0.00242544 RMS(Int)= 0.00053211 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00053210 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61518 0.00791 0.00000 0.00912 0.00955 2.62473 R2 2.65382 -0.00166 0.00000 0.00077 0.00156 2.65537 R3 2.05632 0.00018 0.00000 0.00055 0.00055 2.05687 R4 2.05883 -0.00006 0.00000 -0.00022 -0.00022 2.05860 R5 2.86666 0.00051 0.00000 -0.00678 -0.00722 2.85944 R6 4.17268 0.00168 0.00000 0.20812 0.20793 4.38061 R7 2.60129 0.00973 0.00000 0.02344 0.02376 2.62505 R8 2.05784 0.00037 0.00000 -0.00023 -0.00023 2.05761 R9 2.86063 -0.00048 0.00000 0.00314 0.00272 2.86334 R10 4.47518 -0.00317 0.00000 -0.14856 -0.14816 4.32701 R11 2.05642 0.00011 0.00000 0.00001 0.00001 2.05643 R12 2.06840 -0.00013 0.00000 0.00025 0.00025 2.06865 R13 2.07577 -0.00008 0.00000 0.00021 0.00021 2.07599 R14 2.94067 0.00018 0.00000 0.00448 0.00333 2.94400 R15 2.06822 0.00037 0.00000 0.00077 0.00077 2.06899 R16 2.07686 -0.00010 0.00000 -0.00037 -0.00037 2.07649 R17 2.66275 -0.00750 0.00000 -0.03443 -0.03423 2.62852 R18 2.03923 -0.00039 0.00000 -0.00307 -0.00307 2.03616 R19 2.65220 -0.00027 0.00000 -0.01049 -0.01055 2.64165 R20 2.03624 0.00087 0.00000 0.00310 0.00310 2.03933 R21 2.63425 0.00176 0.00000 0.01068 0.01065 2.64490 R22 2.08732 0.00022 0.00000 -0.00092 -0.00092 2.08641 R23 2.06442 -0.00018 0.00000 0.00161 0.00161 2.06604 R24 2.68252 -0.00133 0.00000 0.00363 0.00383 2.68635 R25 2.68698 -0.00145 0.00000 -0.00235 -0.00231 2.68467 A1 2.06250 -0.00112 0.00000 0.00811 0.00762 2.07012 A2 2.10143 0.00087 0.00000 -0.00534 -0.00510 2.09633 A3 2.09531 0.00008 0.00000 -0.00301 -0.00271 2.09260 A4 2.08311 -0.00099 0.00000 -0.00347 -0.00324 2.07987 A5 2.08954 0.00098 0.00000 0.02023 0.01886 2.10840 A6 1.73896 0.00113 0.00000 -0.02511 -0.02513 1.71384 A7 2.01249 -0.00016 0.00000 0.00458 0.00447 2.01696 A8 1.71708 0.00078 0.00000 0.02280 0.02319 1.74027 A9 1.67001 -0.00158 0.00000 -0.04292 -0.04263 1.62739 A10 2.07549 -0.00035 0.00000 0.00408 0.00451 2.08001 A11 2.11210 0.00006 0.00000 -0.02348 -0.02457 2.08753 A12 1.71501 0.00043 0.00000 0.02930 0.02939 1.74440 A13 2.01511 0.00048 0.00000 0.00482 0.00475 2.01986 A14 1.75674 0.00099 0.00000 -0.02526 -0.02525 1.73149 A15 1.61610 -0.00186 0.00000 0.02845 0.02902 1.64512 A16 2.07070 -0.00089 0.00000 -0.00751 -0.00824 2.06245 A17 2.09366 0.00009 0.00000 -0.00145 -0.00121 2.09245 A18 2.09933 0.00067 0.00000 0.00347 0.00361 2.10293 A19 1.90358 0.00017 0.00000 -0.00259 -0.00186 1.90172 A20 1.87664 0.00021 0.00000 0.00880 0.00919 1.88583 A21 1.96938 -0.00027 0.00000 -0.00062 -0.00240 1.96698 A22 1.85458 -0.00011 0.00000 -0.00939 -0.00965 1.84493 A23 1.94049 -0.00030 0.00000 0.00166 0.00171 1.94219 A24 1.91456 0.00034 0.00000 0.00183 0.00280 1.91736 A25 1.95865 0.00100 0.00000 0.00782 0.00588 1.96454 A26 1.92106 -0.00084 0.00000 -0.00498 -0.00447 1.91659 A27 1.87381 0.00001 0.00000 -0.00284 -0.00215 1.87166 A28 1.93704 -0.00027 0.00000 -0.00298 -0.00261 1.93444 A29 1.91384 -0.00004 0.00000 -0.00011 0.00066 1.91450 A30 1.85548 0.00010 0.00000 0.00285 0.00255 1.85802 A31 1.91592 -0.00108 0.00000 -0.06444 -0.06441 1.85151 A32 1.54997 0.00191 0.00000 0.00640 0.00668 1.55666 A33 1.79138 -0.00003 0.00000 0.01523 0.01582 1.80719 A34 2.21047 -0.00057 0.00000 0.01625 0.01531 2.22577 A35 1.88867 0.00045 0.00000 0.01031 0.00997 1.89864 A36 2.02241 -0.00043 0.00000 0.00070 0.00050 2.02291 A37 1.80553 0.00342 0.00000 0.07058 0.07064 1.87617 A38 1.57527 -0.00173 0.00000 -0.00939 -0.01002 1.56526 A39 1.84916 -0.00200 0.00000 -0.01458 -0.01536 1.83379 A40 2.20973 0.00048 0.00000 0.00067 -0.00055 2.20918 A41 1.88690 0.00080 0.00000 0.00850 0.00806 1.89497 A42 2.04567 -0.00121 0.00000 -0.03721 -0.03712 2.00854 A43 1.93661 0.00007 0.00000 -0.00255 -0.00258 1.93403 A44 1.91452 0.00014 0.00000 -0.00405 -0.00367 1.91085 A45 1.90990 0.00032 0.00000 0.00874 0.00902 1.91892 A46 1.91977 0.00038 0.00000 -0.00364 -0.00346 1.91631 A47 1.91736 0.00010 0.00000 -0.00541 -0.00508 1.91228 A48 1.86428 -0.00105 0.00000 0.00732 0.00609 1.87037 A49 1.82861 0.00061 0.00000 0.01491 0.01323 1.84184 A50 1.83170 -0.00040 0.00000 0.00957 0.00793 1.83963 D1 -2.99495 -0.00006 0.00000 0.00700 0.00646 -2.98849 D2 0.62921 0.00036 0.00000 -0.04337 -0.04397 0.58524 D3 -1.15584 0.00125 0.00000 0.01726 0.01729 -1.13855 D4 -0.08663 -0.00086 0.00000 0.00550 0.00525 -0.08138 D5 -2.74566 -0.00043 0.00000 -0.04487 -0.04519 -2.79084 D6 1.75248 0.00046 0.00000 0.01576 0.01608 1.76856 D7 -0.02547 0.00000 0.00000 0.01887 0.01890 -0.00657 D8 2.90588 -0.00065 0.00000 -0.00990 -0.00959 2.89630 D9 -2.93464 0.00068 0.00000 0.02069 0.02045 -2.91419 D10 -0.00328 0.00003 0.00000 -0.00808 -0.00804 -0.01132 D11 -2.76629 -0.00037 0.00000 0.10009 0.10045 -2.66584 D12 1.51287 -0.00043 0.00000 0.10779 0.10790 1.62077 D13 -0.60065 -0.00082 0.00000 0.09988 0.09960 -0.50106 D14 0.83917 0.00028 0.00000 0.05405 0.05398 0.89315 D15 -1.16485 0.00022 0.00000 0.06175 0.06143 -1.10342 D16 3.00481 -0.00018 0.00000 0.05384 0.05313 3.05794 D17 -0.94228 0.00023 0.00000 0.04915 0.04860 -0.89368 D18 -2.94631 0.00017 0.00000 0.05685 0.05605 -2.89025 D19 1.22335 -0.00022 0.00000 0.04893 0.04775 1.27110 D20 1.02959 0.00058 0.00000 0.01751 0.01735 1.04693 D21 -1.21888 0.00064 0.00000 0.01380 0.01354 -1.20534 D22 3.03492 0.00064 0.00000 0.01021 0.00983 3.04475 D23 -3.12704 0.00008 0.00000 0.01350 0.01336 -3.11368 D24 0.90767 0.00015 0.00000 0.00979 0.00956 0.91723 D25 -1.12171 0.00014 0.00000 0.00620 0.00584 -1.11586 D26 -1.09072 -0.00027 0.00000 0.01322 0.01255 -1.07817 D27 2.94399 -0.00021 0.00000 0.00950 0.00875 2.95275 D28 0.91461 -0.00022 0.00000 0.00591 0.00504 0.91965 D29 2.99928 -0.00044 0.00000 -0.00565 -0.00526 2.99402 D30 0.06863 0.00029 0.00000 0.02384 0.02401 0.09264 D31 -0.58152 0.00016 0.00000 -0.04201 -0.04142 -0.62295 D32 2.77101 0.00088 0.00000 -0.01252 -0.01215 2.75886 D33 1.13044 -0.00177 0.00000 0.00478 0.00486 1.13530 D34 -1.80021 -0.00104 0.00000 0.03427 0.03413 -1.76608 D35 0.54502 0.00025 0.00000 0.09876 0.09884 0.64386 D36 2.71154 -0.00001 0.00000 0.09681 0.09636 2.80790 D37 -1.55913 -0.00032 0.00000 0.09604 0.09589 -1.46324 D38 -3.02148 0.00063 0.00000 0.06373 0.06415 -2.95733 D39 -0.85496 0.00037 0.00000 0.06178 0.06166 -0.79329 D40 1.15756 0.00006 0.00000 0.06101 0.06119 1.21875 D41 -1.22215 0.00089 0.00000 0.05043 0.05128 -1.17088 D42 0.94437 0.00063 0.00000 0.04848 0.04879 0.99316 D43 2.95689 0.00032 0.00000 0.04771 0.04832 3.00520 D44 -0.95083 0.00005 0.00000 0.02540 0.02569 -0.92514 D45 1.28138 0.00067 0.00000 0.03676 0.03693 1.31832 D46 -2.93398 -0.00148 0.00000 -0.00780 -0.00726 -2.94125 D47 -3.07376 0.00001 0.00000 0.01923 0.01944 -3.05432 D48 -0.84154 0.00063 0.00000 0.03059 0.03068 -0.81086 D49 1.22627 -0.00153 0.00000 -0.01397 -0.01351 1.21276 D50 1.17595 -0.00020 0.00000 0.01131 0.01192 1.18787 D51 -2.87503 0.00043 0.00000 0.02267 0.02316 -2.85186 D52 -0.80721 -0.00173 0.00000 -0.02190 -0.02103 -0.82824 D53 0.02983 -0.00001 0.00000 -0.11965 -0.11987 -0.09003 D54 -2.12778 0.00056 0.00000 -0.11665 -0.11638 -2.24416 D55 2.11066 0.00062 0.00000 -0.11830 -0.11835 1.99231 D56 2.17503 -0.00021 0.00000 -0.12225 -0.12278 2.05225 D57 0.01742 0.00036 0.00000 -0.11926 -0.11930 -0.10187 D58 -2.02732 0.00042 0.00000 -0.12090 -0.12126 -2.14859 D59 -2.06199 -0.00032 0.00000 -0.13167 -0.13189 -2.19388 D60 2.06358 0.00025 0.00000 -0.12867 -0.12841 1.93518 D61 0.01884 0.00030 0.00000 -0.13031 -0.13037 -0.11154 D62 -0.04098 0.00007 0.00000 -0.02670 -0.02681 -0.06779 D63 -1.79621 -0.00059 0.00000 -0.07121 -0.07105 -1.86726 D64 1.91472 -0.00033 0.00000 -0.00799 -0.00729 1.90743 D65 1.77209 0.00143 0.00000 -0.06407 -0.06476 1.70733 D66 0.01685 0.00077 0.00000 -0.10858 -0.10900 -0.09214 D67 -2.55540 0.00103 0.00000 -0.04537 -0.04524 -2.60064 D68 -1.98332 0.00040 0.00000 -0.01806 -0.01873 -2.00206 D69 2.54463 -0.00026 0.00000 -0.06257 -0.06297 2.48166 D70 -0.02762 0.00000 0.00000 0.00065 0.00079 -0.02683 D71 -2.28210 0.00134 0.00000 0.11544 0.11562 -2.16648 D72 -0.25706 0.00029 0.00000 0.05411 0.05434 -0.20272 D73 2.34515 -0.00071 0.00000 0.10023 0.09976 2.44491 D74 2.22670 0.00298 0.00000 0.02231 0.02153 2.24823 D75 0.30049 -0.00032 0.00000 -0.05481 -0.05533 0.24516 D76 -2.33294 -0.00064 0.00000 -0.01073 -0.01125 -2.34420 D77 -1.62359 -0.00065 0.00000 -0.10280 -0.10268 -1.72627 D78 2.52484 -0.00108 0.00000 -0.09457 -0.09485 2.42999 D79 0.44474 -0.00079 0.00000 -0.09038 -0.09042 0.35432 D80 1.60805 0.00088 0.00000 0.09743 0.09714 1.70520 D81 -2.54494 0.00124 0.00000 0.09644 0.09649 -2.44845 D82 -0.46329 0.00114 0.00000 0.09339 0.09309 -0.37019 Item Value Threshold Converged? Maximum Force 0.009727 0.000450 NO RMS Force 0.001447 0.000300 NO Maximum Displacement 0.204647 0.001800 NO RMS Displacement 0.051820 0.001200 NO Predicted change in Energy=-1.995963D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569837 1.560864 -0.069867 2 6 0 -2.491023 2.170911 0.771819 3 6 0 -2.410374 -0.552634 0.687588 4 6 0 -1.529078 0.157122 -0.118151 5 1 0 -1.053757 2.145058 -0.829540 6 1 0 -2.631673 3.249515 0.712246 7 1 0 -2.491361 -1.631389 0.563869 8 1 0 -0.990454 -0.342448 -0.920976 9 6 0 -2.878309 1.533683 2.088472 10 1 0 -3.891389 1.852597 2.353591 11 1 0 -2.223653 1.942644 2.870150 12 6 0 -2.763492 -0.019742 2.061346 13 1 0 -3.690178 -0.484914 2.412899 14 1 0 -1.971349 -0.344569 2.750133 15 6 0 -4.426962 1.464937 -0.289980 16 6 0 -4.400656 0.074677 -0.254876 17 6 0 -6.207633 0.763037 0.882882 18 1 0 -4.185648 2.105155 -1.122369 19 1 0 -4.208389 -0.586068 -1.086172 20 1 0 -7.105551 0.718601 0.241980 21 1 0 -6.485832 0.792617 1.939780 22 8 0 -5.446260 1.917282 0.552956 23 8 0 -5.382178 -0.367338 0.639648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388948 0.000000 3 C 2.397314 2.726040 0.000000 4 C 1.405164 2.402651 1.389118 0.000000 5 H 1.088451 2.151919 3.379294 2.164231 0.000000 6 H 2.142601 1.089366 3.808663 3.386469 2.467133 7 H 3.382500 3.807982 1.088843 2.142408 4.274325 8 H 2.163948 3.381455 2.155883 1.088216 2.489991 9 C 2.524137 1.513151 2.556200 2.929938 3.495364 10 H 3.368659 2.136434 3.279346 3.816368 4.274344 11 H 3.035940 2.127577 3.320369 3.549714 3.885530 12 C 2.909501 2.556576 1.515216 2.511030 3.995845 13 H 3.852944 3.344327 2.149229 3.389510 4.937700 14 H 3.426994 3.242133 2.118992 2.945226 4.455815 15 C 2.867196 2.318119 3.015437 3.183966 3.483131 16 C 3.202579 3.015791 2.289756 2.876013 3.977241 17 C 4.801396 3.975881 4.023469 4.822663 5.603999 18 H 2.871668 2.542445 3.673062 3.443930 3.145803 19 H 3.550232 3.741979 2.525906 2.944164 4.180504 20 H 5.608100 4.866601 4.884598 5.616227 6.309290 21 H 5.366180 4.384327 4.470688 5.404475 6.245452 22 O 3.942283 2.974164 3.916020 4.346592 4.610559 23 O 4.330741 3.849539 2.977961 3.961780 5.215925 6 7 8 9 10 6 H 0.000000 7 H 4.885175 0.000000 8 H 4.273548 2.473633 0.000000 9 C 2.213347 3.534378 4.017543 0.000000 10 H 2.496453 4.159489 4.894532 1.094680 0.000000 11 H 2.555571 4.261961 4.595113 1.098564 1.748223 12 C 3.539137 2.216732 3.484545 1.557899 2.205269 13 H 4.237761 2.484045 4.292264 2.199800 2.346905 14 H 4.184072 2.589608 3.799896 2.188197 2.944714 15 C 2.722543 3.750046 3.933750 2.839029 2.724993 16 C 3.760881 2.688200 3.499595 3.152383 3.197570 17 C 4.358805 4.432350 5.629828 3.623774 2.952137 18 H 2.662745 4.435738 4.029961 3.513576 3.497524 19 H 4.520181 2.600677 3.231370 4.042379 4.228421 20 H 5.161615 5.188143 6.314484 4.684386 4.009450 21 H 4.732625 4.870805 6.298531 3.685853 2.833008 22 O 3.118031 4.617859 5.208941 3.016510 2.379936 23 O 4.544467 3.156009 4.660838 3.461551 3.176188 11 12 13 14 15 11 H 0.000000 12 C 2.190102 0.000000 13 H 2.872770 1.094861 0.000000 14 H 2.304215 1.098832 1.757212 0.000000 15 C 3.881906 3.240391 3.413257 4.306580 0.000000 16 C 4.241984 2.837976 2.816904 3.886822 1.390951 17 C 4.605735 3.723389 3.199361 4.760201 2.244784 18 H 4.451522 4.083352 4.410450 5.089258 1.077490 19 H 5.097651 3.509320 3.538682 4.447461 2.210954 20 H 5.677895 4.765367 4.222099 5.812160 2.831049 21 H 4.511576 3.811892 3.109921 4.725508 3.108503 22 O 3.969285 3.636557 3.509097 4.692395 1.397900 23 O 4.504158 2.999928 2.453795 4.011038 2.265806 16 17 18 19 20 16 C 0.000000 17 C 2.243546 0.000000 18 H 2.218471 3.148133 0.000000 19 H 1.079168 3.113556 2.691563 0.000000 20 H 2.824529 1.104078 3.508535 3.443791 0.000000 21 H 3.111256 1.093299 4.048501 4.030373 1.808883 22 O 2.267393 1.421556 2.105031 3.238182 2.070457 23 O 1.399620 1.420664 3.263375 2.098589 2.075433 21 22 23 21 H 0.000000 22 O 2.066123 0.000000 23 O 2.062497 2.287163 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 -2.084213 -0.800471 -0.695726 2 6 0 -1.170743 -1.367209 0.183795 3 6 0 -1.236587 1.347770 -0.052528 4 6 0 -2.117315 0.598581 -0.822388 5 1 0 -2.599318 -1.423541 -1.424544 6 1 0 -1.035466 -2.448142 0.185210 7 1 0 -1.149258 2.417534 -0.235714 8 1 0 -2.649022 1.055282 -1.654810 9 6 0 -0.787110 -0.659495 1.465041 10 1 0 0.222851 -0.968159 1.753192 11 1 0 -1.448059 -1.020981 2.264614 12 6 0 -0.893591 0.890553 1.350749 13 1 0 0.033651 1.369994 1.681019 14 1 0 -1.687662 1.257208 2.015915 15 6 0 0.774508 -0.731155 -0.904832 16 6 0 0.755344 0.659012 -0.947405 17 6 0 2.552593 0.026192 0.237051 18 1 0 0.534252 -1.415581 -1.701590 19 1 0 0.570986 1.273328 -1.815293 20 1 0 3.454128 0.030366 -0.400291 21 1 0 2.825009 0.054203 1.295497 22 8 0 1.786911 -1.140857 -0.032301 23 8 0 1.734412 1.145334 -0.073418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9425533 1.0053817 0.9363090 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.3510259781 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.008490 -0.001531 0.001027 Ang= 1.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487969356 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0093 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 0.000485722 0.001076712 0.001126471 2 6 0.000401841 -0.000492273 -0.001176124 3 6 -0.001020921 0.000097994 -0.000101518 4 6 -0.000599463 -0.000163406 -0.000575783 5 1 -0.000133139 -0.000132317 -0.000149560 6 1 0.000183638 -0.000074495 -0.000025890 7 1 0.000573323 -0.000281227 0.000307160 8 1 -0.000178738 0.000026031 -0.000126927 9 6 -0.000303515 -0.000469839 -0.000424875 10 1 -0.000630125 0.000089079 0.000353488 11 1 0.000410483 -0.000435765 -0.000106686 12 6 -0.000618287 0.000865212 -0.000096159 13 1 0.000269463 0.000006041 -0.000159918 14 1 -0.000319368 0.000094439 0.000240327 15 6 -0.000796034 0.000049711 0.002299606 16 6 0.001690626 -0.001183022 -0.001242844 17 6 0.000022216 -0.000850633 0.000805553 18 1 -0.000616586 0.000159657 -0.000279030 19 1 0.001197971 -0.000037865 0.000194551 20 1 -0.000581229 -0.000162105 0.000246821 21 1 0.000162771 0.000249040 -0.000192353 22 8 0.001512707 0.000775695 -0.000575007 23 8 -0.001113356 0.000793337 -0.000341304 ------------------------------------------------------------------- Cartesian Forces: Max 0.002299606 RMS 0.000664785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001299387 RMS 0.000303077 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04172 -0.00118 0.00166 0.00379 0.00690 Eigenvalues --- 0.01428 0.01598 0.01779 0.01858 0.02198 Eigenvalues --- 0.02480 0.02803 0.03267 0.03412 0.03480 Eigenvalues --- 0.03719 0.03980 0.04065 0.04279 0.04423 Eigenvalues --- 0.04656 0.05448 0.05496 0.06183 0.06766 Eigenvalues --- 0.06969 0.07739 0.07902 0.08757 0.09025 Eigenvalues --- 0.09662 0.09779 0.10800 0.11036 0.11150 Eigenvalues --- 0.11737 0.12036 0.14854 0.17559 0.18798 Eigenvalues --- 0.22479 0.22769 0.23783 0.24083 0.25134 Eigenvalues --- 0.27404 0.28446 0.31884 0.32137 0.33032 Eigenvalues --- 0.33567 0.33929 0.34172 0.34409 0.34503 Eigenvalues --- 0.34783 0.34857 0.35144 0.35380 0.35660 Eigenvalues --- 0.36099 0.39581 0.54916 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 R17 1 0.63663 0.53949 0.13856 -0.13036 -0.12730 D76 D5 D32 D73 D31 1 -0.12453 -0.12196 0.11893 0.11520 0.11145 RFO step: Lambda0=1.298737976D-05 Lambda=-1.58410739D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07189006 RMS(Int)= 0.00349257 Iteration 2 RMS(Cart)= 0.00462711 RMS(Int)= 0.00075307 Iteration 3 RMS(Cart)= 0.00001588 RMS(Int)= 0.00075298 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62473 -0.00062 0.00000 0.00148 0.00190 2.62663 R2 2.65537 0.00046 0.00000 -0.00260 -0.00174 2.65363 R3 2.05687 -0.00003 0.00000 -0.00008 -0.00008 2.05679 R4 2.05860 -0.00010 0.00000 -0.00042 -0.00042 2.05818 R5 2.85944 0.00017 0.00000 0.00428 0.00417 2.86361 R6 4.38061 -0.00051 0.00000 -0.00216 -0.00225 4.37836 R7 2.62505 0.00012 0.00000 -0.00982 -0.00942 2.61563 R8 2.05761 0.00020 0.00000 0.00034 0.00034 2.05796 R9 2.86334 0.00003 0.00000 0.00153 0.00131 2.86465 R10 4.32701 -0.00130 0.00000 0.04454 0.04437 4.37138 R11 2.05643 -0.00001 0.00000 0.00052 0.00052 2.05695 R12 2.06865 0.00069 0.00000 -0.00038 -0.00038 2.06827 R13 2.07599 0.00001 0.00000 0.00052 0.00052 2.07651 R14 2.94400 -0.00080 0.00000 -0.00244 -0.00286 2.94114 R15 2.06899 -0.00028 0.00000 0.00180 0.00180 2.07078 R16 2.07649 -0.00011 0.00000 0.00008 0.00008 2.07657 R17 2.62852 0.00028 0.00000 -0.01247 -0.01293 2.61559 R18 2.03616 0.00017 0.00000 0.00123 0.00123 2.03739 R19 2.64165 -0.00083 0.00000 -0.00041 -0.00011 2.64154 R20 2.03933 0.00009 0.00000 -0.00184 -0.00184 2.03750 R21 2.64490 0.00064 0.00000 -0.01178 -0.01209 2.63281 R22 2.08641 0.00034 0.00000 -0.00040 -0.00040 2.08600 R23 2.06604 -0.00022 0.00000 0.00299 0.00299 2.06903 R24 2.68635 0.00083 0.00000 -0.00267 -0.00248 2.68387 R25 2.68467 -0.00013 0.00000 0.00886 0.00871 2.69337 A1 2.07012 -0.00020 0.00000 0.00109 0.00052 2.07064 A2 2.09633 0.00017 0.00000 0.00038 0.00063 2.09695 A3 2.09260 -0.00001 0.00000 -0.00303 -0.00278 2.08982 A4 2.07987 -0.00016 0.00000 -0.00416 -0.00393 2.07594 A5 2.10840 0.00019 0.00000 -0.01510 -0.01564 2.09276 A6 1.71384 0.00042 0.00000 0.01088 0.01047 1.72430 A7 2.01696 0.00001 0.00000 0.00756 0.00748 2.02444 A8 1.74027 0.00015 0.00000 0.00467 0.00505 1.74532 A9 1.62739 -0.00066 0.00000 0.01233 0.01232 1.63971 A10 2.08001 -0.00003 0.00000 0.00041 0.00066 2.08067 A11 2.08753 0.00007 0.00000 0.01192 0.01121 2.09874 A12 1.74440 0.00003 0.00000 -0.02282 -0.02310 1.72130 A13 2.01986 -0.00001 0.00000 -0.00040 -0.00030 2.01955 A14 1.73149 0.00027 0.00000 0.00478 0.00523 1.73672 A15 1.64512 -0.00039 0.00000 -0.00711 -0.00725 1.63787 A16 2.06245 0.00004 0.00000 0.00608 0.00550 2.06795 A17 2.09245 0.00003 0.00000 -0.00387 -0.00364 2.08881 A18 2.10293 -0.00003 0.00000 -0.00430 -0.00402 2.09892 A19 1.90172 0.00007 0.00000 0.01156 0.01207 1.91379 A20 1.88583 0.00002 0.00000 -0.00649 -0.00598 1.87985 A21 1.96698 0.00020 0.00000 0.00105 -0.00061 1.96637 A22 1.84493 0.00016 0.00000 0.00409 0.00385 1.84878 A23 1.94219 -0.00004 0.00000 -0.00434 -0.00403 1.93817 A24 1.91736 -0.00041 0.00000 -0.00569 -0.00510 1.91226 A25 1.96454 0.00001 0.00000 0.00788 0.00611 1.97065 A26 1.91659 -0.00011 0.00000 -0.00861 -0.00801 1.90859 A27 1.87166 0.00022 0.00000 0.00850 0.00897 1.88063 A28 1.93444 0.00023 0.00000 0.00343 0.00376 1.93820 A29 1.91450 -0.00028 0.00000 -0.00339 -0.00274 1.91176 A30 1.85802 -0.00008 0.00000 -0.00859 -0.00884 1.84918 A31 1.85151 -0.00021 0.00000 0.01419 0.01244 1.86395 A32 1.55666 0.00019 0.00000 0.00393 0.00481 1.56146 A33 1.80719 -0.00029 0.00000 0.02778 0.02904 1.83624 A34 2.22577 -0.00023 0.00000 -0.00238 -0.00248 2.22329 A35 1.89864 0.00057 0.00000 -0.00106 -0.00214 1.89650 A36 2.02291 -0.00023 0.00000 -0.02143 -0.02142 2.00149 A37 1.87617 0.00026 0.00000 -0.00702 -0.00856 1.86762 A38 1.56526 -0.00021 0.00000 -0.01319 -0.01247 1.55279 A39 1.83379 -0.00009 0.00000 -0.01526 -0.01358 1.82021 A40 2.20918 0.00020 0.00000 0.01322 0.01341 2.22259 A41 1.89497 -0.00065 0.00000 0.01387 0.01279 1.90776 A42 2.00854 0.00052 0.00000 -0.00654 -0.00658 2.00197 A43 1.93403 -0.00021 0.00000 -0.00968 -0.00974 1.92430 A44 1.91085 0.00032 0.00000 0.01079 0.01193 1.92278 A45 1.91892 0.00010 0.00000 0.00097 0.00202 1.92094 A46 1.91631 -0.00012 0.00000 -0.00231 -0.00190 1.91441 A47 1.91228 0.00026 0.00000 -0.00510 -0.00463 1.90765 A48 1.87037 -0.00035 0.00000 0.00587 0.00265 1.87303 A49 1.84184 0.00007 0.00000 0.02251 0.01942 1.86127 A50 1.83963 0.00046 0.00000 0.02141 0.01682 1.85645 D1 -2.98849 -0.00006 0.00000 -0.01264 -0.01245 -3.00094 D2 0.58524 -0.00015 0.00000 0.01624 0.01603 0.60126 D3 -1.13855 0.00033 0.00000 -0.00162 -0.00118 -1.13973 D4 -0.08138 -0.00023 0.00000 -0.02052 -0.02047 -0.10186 D5 -2.79084 -0.00032 0.00000 0.00836 0.00800 -2.78284 D6 1.76856 0.00016 0.00000 -0.00950 -0.00921 1.75935 D7 -0.00657 -0.00024 0.00000 0.01284 0.01276 0.00618 D8 2.89630 -0.00006 0.00000 0.00259 0.00243 2.89873 D9 -2.91419 -0.00009 0.00000 0.02023 0.02029 -2.89391 D10 -0.01132 0.00009 0.00000 0.00998 0.00996 -0.00136 D11 -2.66584 0.00001 0.00000 -0.08468 -0.08425 -2.75009 D12 1.62077 -0.00022 0.00000 -0.09202 -0.09181 1.52896 D13 -0.50106 0.00015 0.00000 -0.08104 -0.08093 -0.58199 D14 0.89315 -0.00004 0.00000 -0.05428 -0.05412 0.83904 D15 -1.10342 -0.00027 0.00000 -0.06162 -0.06168 -1.16509 D16 3.05794 0.00011 0.00000 -0.05063 -0.05080 3.00714 D17 -0.89368 0.00013 0.00000 -0.06693 -0.06737 -0.96106 D18 -2.89025 -0.00011 0.00000 -0.07427 -0.07493 -2.96519 D19 1.27110 0.00027 0.00000 -0.06329 -0.06405 1.20705 D20 1.04693 -0.00026 0.00000 -0.08144 -0.08167 0.96527 D21 -1.20534 -0.00005 0.00000 -0.08339 -0.08360 -1.28893 D22 3.04475 0.00017 0.00000 -0.06516 -0.06595 2.97881 D23 -3.11368 -0.00027 0.00000 -0.08138 -0.08128 3.08823 D24 0.91723 -0.00006 0.00000 -0.08333 -0.08321 0.83402 D25 -1.11586 0.00016 0.00000 -0.06510 -0.06556 -1.18142 D26 -1.07817 -0.00039 0.00000 -0.07022 -0.07000 -1.14816 D27 2.95275 -0.00017 0.00000 -0.07217 -0.07192 2.88082 D28 0.91965 0.00004 0.00000 -0.05394 -0.05427 0.86538 D29 2.99402 0.00041 0.00000 -0.00487 -0.00490 2.98912 D30 0.09264 0.00022 0.00000 0.00537 0.00542 0.09807 D31 -0.62295 0.00049 0.00000 0.02272 0.02294 -0.60000 D32 2.75886 0.00031 0.00000 0.03297 0.03327 2.79212 D33 1.13530 0.00007 0.00000 0.00375 0.00319 1.13849 D34 -1.76608 -0.00011 0.00000 0.01399 0.01351 -1.75257 D35 0.64386 -0.00035 0.00000 -0.08879 -0.08876 0.55510 D36 2.80790 -0.00012 0.00000 -0.08512 -0.08550 2.72240 D37 -1.46324 -0.00015 0.00000 -0.09505 -0.09520 -1.55844 D38 -2.95733 -0.00027 0.00000 -0.06205 -0.06174 -3.01907 D39 -0.79329 -0.00004 0.00000 -0.05838 -0.05847 -0.85177 D40 1.21875 -0.00007 0.00000 -0.06830 -0.06817 1.15058 D41 -1.17088 -0.00016 0.00000 -0.06037 -0.05960 -1.23048 D42 0.99316 0.00007 0.00000 -0.05670 -0.05634 0.93682 D43 3.00520 0.00003 0.00000 -0.06663 -0.06603 2.93917 D44 -0.92514 -0.00021 0.00000 -0.08145 -0.08143 -1.00657 D45 1.31832 -0.00001 0.00000 -0.07419 -0.07389 1.24443 D46 -2.94125 0.00046 0.00000 -0.08683 -0.08581 -3.02705 D47 -3.05432 -0.00028 0.00000 -0.07649 -0.07684 -3.13116 D48 -0.81086 -0.00008 0.00000 -0.06923 -0.06930 -0.88016 D49 1.21276 0.00040 0.00000 -0.08187 -0.08122 1.13154 D50 1.18787 -0.00023 0.00000 -0.07531 -0.07578 1.11208 D51 -2.85186 -0.00003 0.00000 -0.06804 -0.06824 -2.92011 D52 -0.82824 0.00044 0.00000 -0.08069 -0.08016 -0.90840 D53 -0.09003 -0.00006 0.00000 0.11013 0.11021 0.02018 D54 -2.24416 -0.00010 0.00000 0.11306 0.11337 -2.13079 D55 1.99231 0.00003 0.00000 0.12361 0.12364 2.11595 D56 2.05225 0.00015 0.00000 0.12276 0.12254 2.17479 D57 -0.10187 0.00011 0.00000 0.12569 0.12570 0.02382 D58 -2.14859 0.00024 0.00000 0.13625 0.13596 -2.01262 D59 -2.19388 0.00006 0.00000 0.12167 0.12173 -2.07215 D60 1.93518 0.00003 0.00000 0.12460 0.12489 2.06006 D61 -0.11154 0.00015 0.00000 0.13516 0.13515 0.02362 D62 -0.06779 0.00040 0.00000 0.08779 0.08779 0.02000 D63 -1.86726 0.00036 0.00000 0.10477 0.10520 -1.76206 D64 1.90743 0.00011 0.00000 0.07330 0.07387 1.98130 D65 1.70733 0.00037 0.00000 0.10396 0.10363 1.81095 D66 -0.09214 0.00034 0.00000 0.12095 0.12104 0.02890 D67 -2.60064 0.00008 0.00000 0.08948 0.08971 -2.51093 D68 -2.00206 0.00058 0.00000 0.04977 0.04935 -1.95270 D69 2.48166 0.00054 0.00000 0.06675 0.06677 2.54843 D70 -0.02683 0.00029 0.00000 0.03528 0.03543 0.00860 D71 -2.16648 0.00006 0.00000 0.02774 0.02958 -2.13690 D72 -0.20272 -0.00009 0.00000 0.05635 0.05675 -0.14596 D73 2.44491 0.00005 0.00000 0.01522 0.01607 2.46098 D74 2.24823 -0.00030 0.00000 -0.12243 -0.12439 2.12384 D75 0.24516 -0.00026 0.00000 -0.11310 -0.11351 0.13165 D76 -2.34420 -0.00041 0.00000 -0.14745 -0.14747 -2.49167 D77 -1.72627 -0.00025 0.00000 -0.14010 -0.13953 -1.86580 D78 2.42999 -0.00011 0.00000 -0.13356 -0.13389 2.29610 D79 0.35432 -0.00016 0.00000 -0.12959 -0.12884 0.22548 D80 1.70520 0.00050 0.00000 0.16817 0.16745 1.87264 D81 -2.44845 0.00047 0.00000 0.15343 0.15367 -2.29479 D82 -0.37019 0.00027 0.00000 0.15126 0.15038 -0.21981 Item Value Threshold Converged? Maximum Force 0.001299 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.287030 0.001800 NO RMS Displacement 0.072537 0.001200 NO Predicted change in Energy=-1.027873D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.561379 1.546840 -0.071162 2 6 0 -2.483074 2.183218 0.751927 3 6 0 -2.425045 -0.546454 0.712351 4 6 0 -1.530232 0.143039 -0.087483 5 1 0 -1.042230 2.107426 -0.846311 6 1 0 -2.604013 3.262668 0.671986 7 1 0 -2.511224 -1.626695 0.604527 8 1 0 -0.987873 -0.374899 -0.876406 9 6 0 -2.852254 1.570743 2.087922 10 1 0 -3.828983 1.946867 2.407950 11 1 0 -2.130540 1.933659 2.832818 12 6 0 -2.834291 0.014717 2.059788 13 1 0 -3.810304 -0.395362 2.342698 14 1 0 -2.121576 -0.358132 2.808480 15 6 0 -4.430773 1.482009 -0.288712 16 6 0 -4.388140 0.099091 -0.327161 17 6 0 -6.184444 0.696190 0.900979 18 1 0 -4.232422 2.165812 -1.098314 19 1 0 -4.125506 -0.524077 -1.166919 20 1 0 -7.157492 0.683629 0.379884 21 1 0 -6.334192 0.650901 1.984625 22 8 0 -5.464896 1.874015 0.566205 23 8 0 -5.394154 -0.415606 0.487758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389954 0.000000 3 C 2.396182 2.730575 0.000000 4 C 1.404241 2.403091 1.384134 0.000000 5 H 1.088406 2.153170 3.374119 2.161662 0.000000 6 H 2.140893 1.089142 3.813537 3.385540 2.465558 7 H 3.380841 3.812866 1.089024 2.138500 4.266911 8 H 2.161113 3.380984 2.149196 1.088491 2.483103 9 C 2.515665 1.515355 2.560707 2.918641 3.489117 10 H 3.383496 2.147032 3.326070 3.842556 4.287422 11 H 2.984404 2.125245 3.276289 3.477765 3.840651 12 C 2.916960 2.556609 1.515909 2.515514 4.004538 13 H 3.828385 3.307743 2.144715 3.375557 4.908763 14 H 3.497867 3.289156 2.126338 2.997910 4.538883 15 C 2.878360 2.316928 3.023200 3.201011 3.490600 16 C 3.186236 3.022796 2.313236 2.868278 3.936755 17 C 4.800145 3.991692 3.963941 4.790065 5.611325 18 H 2.927907 2.546353 3.728472 3.523524 3.200662 19 H 3.473346 3.702567 2.534508 2.888889 4.066226 20 H 5.680234 4.923146 4.900989 5.672453 6.397435 21 H 5.273397 4.324194 4.281795 5.256386 6.175802 22 O 3.968719 3.003559 3.888538 4.348008 4.648619 23 O 4.342091 3.911274 2.980466 3.946250 5.204294 6 7 8 9 10 6 H 0.000000 7 H 4.890708 0.000000 8 H 4.270986 2.465918 0.000000 9 C 2.220159 3.541238 4.006080 0.000000 10 H 2.499091 4.214162 4.924378 1.094480 0.000000 11 H 2.580626 4.217383 4.515913 1.098839 1.750826 12 C 3.539521 2.217293 3.490314 1.556384 2.200871 13 H 4.198523 2.495000 4.281257 2.201895 2.343212 14 H 4.231731 2.572641 3.855379 2.184869 2.896322 15 C 2.725938 3.761195 3.955635 2.854468 2.801827 16 C 3.766912 2.714626 3.476802 3.218282 3.347801 17 C 4.411205 4.356171 5.595594 3.643785 3.063225 18 H 2.643628 4.499478 4.126930 3.522935 3.536183 19 H 4.476154 2.638124 3.154583 4.074732 4.355822 20 H 5.241272 5.193829 6.384586 4.715871 4.097291 21 H 4.739049 4.659098 6.149869 3.602870 2.852158 22 O 3.181855 4.580461 5.213682 3.038667 2.464457 23 O 4.620447 3.129163 4.612799 3.601023 3.423183 11 12 13 14 15 11 H 0.000000 12 C 2.185219 0.000000 13 H 2.913102 1.095812 0.000000 14 H 2.291938 1.098872 1.752182 0.000000 15 C 3.903717 3.196428 3.291478 4.279149 0.000000 16 C 4.295098 2.849402 2.776063 3.895974 1.384110 17 C 4.658053 3.609815 2.984390 4.610537 2.260141 18 H 4.463810 4.068856 4.310262 5.107740 1.078139 19 H 5.100809 3.516984 3.526093 4.455006 2.211068 20 H 5.731466 4.686105 4.027472 5.687160 2.918806 21 H 4.476113 3.558045 2.755521 4.409424 3.079254 22 O 4.032247 3.550756 3.323203 4.603050 1.397842 23 O 4.655054 3.034692 2.439220 4.012334 2.265382 16 17 18 19 20 16 C 0.000000 17 C 2.256449 0.000000 18 H 2.211394 3.157111 0.000000 19 H 1.078197 3.162986 2.692888 0.000000 20 H 2.917345 1.103866 3.596939 3.611660 0.000000 21 H 3.071802 1.094881 4.027022 4.023816 1.803909 22 O 2.260058 1.420244 2.091593 3.247851 2.077646 23 O 1.393223 1.425272 3.244837 2.087867 2.080700 21 22 23 21 H 0.000000 22 O 2.064848 0.000000 23 O 2.064393 2.292057 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 -2.108175 -0.659207 -0.780497 2 6 0 -1.220308 -1.363315 0.024422 3 6 0 -1.189491 1.365661 0.112597 4 6 0 -2.093692 0.744092 -0.731143 5 1 0 -2.633168 -1.165626 -1.588303 6 1 0 -1.133093 -2.441270 -0.104563 7 1 0 -1.066802 2.446321 0.056954 8 1 0 -2.606819 1.315846 -1.502253 9 6 0 -0.852147 -0.826279 1.392761 10 1 0 0.106874 -1.248931 1.708242 11 1 0 -1.596595 -1.199500 2.109665 12 6 0 -0.819388 0.729113 1.437667 13 1 0 0.164893 1.093133 1.753077 14 1 0 -1.531129 1.089982 2.193125 15 6 0 0.764825 -0.679026 -0.954940 16 6 0 0.767496 0.704835 -0.928829 17 6 0 2.524443 -0.007795 0.294632 18 1 0 0.556974 -1.317441 -1.798509 19 1 0 0.538097 1.374785 -1.741880 20 1 0 3.505298 -0.003079 -0.211749 21 1 0 2.658872 -0.018018 1.381181 22 8 0 1.772455 -1.144355 -0.105166 23 8 0 1.776947 1.147521 -0.076709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9300527 1.0043314 0.9375366 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.8858251730 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998743 -0.048868 0.000901 0.011092 Ang= -5.75 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488207153 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0093 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 -0.001168523 0.004194390 0.001002742 2 6 0.002852971 -0.001816813 -0.001164620 3 6 -0.000545615 -0.000451469 0.002165009 4 6 0.001202732 -0.001097543 -0.001717675 5 1 0.000028063 0.000018151 0.000039371 6 1 -0.000381861 -0.000092995 0.000335246 7 1 -0.000035110 -0.000098899 0.000299680 8 1 0.000099737 -0.000041657 0.000084330 9 6 -0.000451353 0.000495946 -0.000971985 10 1 -0.000618215 0.000370354 -0.000193915 11 1 0.000045203 0.000071446 -0.000253303 12 6 -0.001122304 -0.000917274 -0.000655221 13 1 0.000253506 -0.000316268 -0.000106942 14 1 -0.000164043 -0.000104761 -0.000219480 15 6 -0.001958024 0.003353348 0.000882100 16 6 0.000090550 -0.004802250 -0.001808637 17 6 0.000794212 -0.001330328 0.001646392 18 1 0.001330519 -0.000145154 0.000100413 19 1 0.000772136 0.000516488 -0.000013797 20 1 0.000373876 -0.000156749 -0.000304651 21 1 -0.000207077 0.000342187 -0.000164581 22 8 0.000304092 0.001356280 0.000101169 23 8 -0.001495471 0.000653571 0.000918352 ------------------------------------------------------------------- Cartesian Forces: Max 0.004802250 RMS 0.001231364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002880409 RMS 0.000583067 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04140 -0.00025 0.00101 0.00412 0.00742 Eigenvalues --- 0.01426 0.01572 0.01778 0.01850 0.02205 Eigenvalues --- 0.02484 0.02800 0.03253 0.03387 0.03478 Eigenvalues --- 0.03716 0.03974 0.04058 0.04279 0.04400 Eigenvalues --- 0.04658 0.05449 0.05496 0.06189 0.06765 Eigenvalues --- 0.06950 0.07738 0.07867 0.08757 0.09048 Eigenvalues --- 0.09668 0.09841 0.10844 0.11045 0.11162 Eigenvalues --- 0.11776 0.12036 0.14882 0.17580 0.18768 Eigenvalues --- 0.22556 0.22780 0.23887 0.24125 0.25560 Eigenvalues --- 0.27726 0.28430 0.31879 0.32446 0.33065 Eigenvalues --- 0.33568 0.33932 0.34215 0.34423 0.34529 Eigenvalues --- 0.34791 0.34860 0.35143 0.35385 0.35663 Eigenvalues --- 0.36190 0.39703 0.55010 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 R17 1 0.63063 0.53862 0.13815 -0.13781 -0.12751 D73 D76 D5 D32 D31 1 0.12392 -0.12351 -0.12256 0.12093 0.11367 RFO step: Lambda0=1.059895084D-06 Lambda=-4.43829849D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07542727 RMS(Int)= 0.00434476 Iteration 2 RMS(Cart)= 0.00537200 RMS(Int)= 0.00107765 Iteration 3 RMS(Cart)= 0.00001611 RMS(Int)= 0.00107758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62663 -0.00185 0.00000 -0.00573 -0.00534 2.62129 R2 2.65363 0.00271 0.00000 0.00432 0.00531 2.65894 R3 2.05679 0.00000 0.00000 -0.00004 -0.00004 2.05675 R4 2.05818 -0.00007 0.00000 0.00016 0.00016 2.05834 R5 2.86361 -0.00070 0.00000 -0.00285 -0.00305 2.86056 R6 4.37836 -0.00058 0.00000 0.03737 0.03721 4.41557 R7 2.61563 0.00236 0.00000 0.00195 0.00251 2.61814 R8 2.05796 0.00007 0.00000 0.00038 0.00038 2.05834 R9 2.86465 -0.00108 0.00000 0.00166 0.00141 2.86606 R10 4.37138 -0.00031 0.00000 -0.06254 -0.06263 4.30875 R11 2.05695 0.00001 0.00000 -0.00051 -0.00051 2.05644 R12 2.06827 0.00062 0.00000 0.00277 0.00277 2.07104 R13 2.07651 -0.00012 0.00000 -0.00015 -0.00015 2.07636 R14 2.94114 0.00089 0.00000 0.00245 0.00188 2.94302 R15 2.07078 -0.00014 0.00000 -0.00134 -0.00134 2.06944 R16 2.07657 -0.00022 0.00000 -0.00020 -0.00020 2.07637 R17 2.61559 0.00288 0.00000 0.00638 0.00630 2.62189 R18 2.03739 0.00008 0.00000 -0.00175 -0.00175 2.03564 R19 2.64154 0.00009 0.00000 -0.01409 -0.01414 2.62740 R20 2.03750 -0.00010 0.00000 0.00000 0.00000 2.03750 R21 2.63281 0.00107 0.00000 0.00241 0.00268 2.63549 R22 2.08600 -0.00018 0.00000 -0.00508 -0.00508 2.08093 R23 2.06903 -0.00015 0.00000 0.00370 0.00370 2.07273 R24 2.68387 0.00118 0.00000 0.01141 0.01104 2.69491 R25 2.69337 -0.00015 0.00000 -0.00372 -0.00389 2.68948 A1 2.07064 -0.00019 0.00000 0.00048 -0.00008 2.07056 A2 2.09695 0.00007 0.00000 -0.00141 -0.00116 2.09580 A3 2.08982 0.00014 0.00000 0.00070 0.00101 2.09084 A4 2.07594 -0.00033 0.00000 0.00277 0.00316 2.07911 A5 2.09276 0.00068 0.00000 0.01793 0.01717 2.10993 A6 1.72430 0.00126 0.00000 -0.00394 -0.00408 1.72022 A7 2.02444 -0.00019 0.00000 -0.00671 -0.00691 2.01753 A8 1.74532 -0.00004 0.00000 0.00324 0.00321 1.74853 A9 1.63971 -0.00161 0.00000 -0.03077 -0.03049 1.60922 A10 2.08067 0.00020 0.00000 -0.00136 -0.00111 2.07956 A11 2.09874 0.00010 0.00000 -0.00893 -0.00977 2.08897 A12 1.72130 0.00063 0.00000 0.02344 0.02327 1.74457 A13 2.01955 -0.00017 0.00000 -0.00381 -0.00385 2.01570 A14 1.73672 0.00007 0.00000 -0.00311 -0.00299 1.73373 A15 1.63787 -0.00105 0.00000 0.01147 0.01167 1.64954 A16 2.06795 -0.00049 0.00000 -0.00465 -0.00503 2.06292 A17 2.08881 0.00031 0.00000 0.00210 0.00231 2.09112 A18 2.09892 0.00022 0.00000 0.00383 0.00401 2.10293 A19 1.91379 -0.00037 0.00000 -0.00972 -0.00931 1.90449 A20 1.87985 -0.00040 0.00000 0.00723 0.00771 1.88755 A21 1.96637 0.00064 0.00000 0.00059 -0.00082 1.96555 A22 1.84878 0.00020 0.00000 -0.00653 -0.00673 1.84205 A23 1.93817 0.00011 0.00000 0.00908 0.00942 1.94758 A24 1.91226 -0.00023 0.00000 -0.00111 -0.00064 1.91162 A25 1.97065 -0.00019 0.00000 -0.00295 -0.00449 1.96616 A26 1.90859 -0.00028 0.00000 0.00663 0.00719 1.91577 A27 1.88063 0.00009 0.00000 -0.00727 -0.00690 1.87373 A28 1.93820 0.00062 0.00000 0.00562 0.00595 1.94415 A29 1.91176 -0.00016 0.00000 -0.00328 -0.00277 1.90899 A30 1.84918 -0.00010 0.00000 0.00107 0.00086 1.85004 A31 1.86395 0.00012 0.00000 -0.01354 -0.01416 1.84979 A32 1.56146 -0.00042 0.00000 -0.01244 -0.01233 1.54913 A33 1.83624 -0.00017 0.00000 -0.00482 -0.00321 1.83303 A34 2.22329 -0.00013 0.00000 0.00161 0.00184 2.22513 A35 1.89650 0.00002 0.00000 0.01282 0.01103 1.90753 A36 2.00149 0.00041 0.00000 0.00398 0.00461 2.00610 A37 1.86762 -0.00042 0.00000 0.01285 0.01235 1.87997 A38 1.55279 0.00036 0.00000 0.00388 0.00406 1.55685 A39 1.82021 -0.00012 0.00000 0.02563 0.02688 1.84709 A40 2.22259 -0.00019 0.00000 -0.01182 -0.01158 2.21101 A41 1.90776 -0.00048 0.00000 -0.00553 -0.00753 1.90022 A42 2.00197 0.00082 0.00000 -0.00625 -0.00574 1.99623 A43 1.92430 0.00012 0.00000 -0.00440 -0.00451 1.91979 A44 1.92278 -0.00033 0.00000 -0.00815 -0.00660 1.91617 A45 1.92094 -0.00065 0.00000 -0.00162 0.00011 1.92105 A46 1.91441 -0.00026 0.00000 -0.00177 -0.00051 1.91390 A47 1.90765 0.00032 0.00000 0.00723 0.00834 1.91599 A48 1.87303 0.00082 0.00000 0.00917 0.00344 1.87647 A49 1.86127 -0.00025 0.00000 0.01510 0.00764 1.86890 A50 1.85645 -0.00003 0.00000 0.02154 0.01482 1.87127 D1 -3.00094 -0.00025 0.00000 0.01412 0.01403 -2.98690 D2 0.60126 -0.00058 0.00000 -0.01775 -0.01812 0.58315 D3 -1.13973 0.00038 0.00000 0.01642 0.01633 -1.12339 D4 -0.10186 -0.00012 0.00000 0.01314 0.01315 -0.08871 D5 -2.78284 -0.00045 0.00000 -0.01873 -0.01900 -2.80184 D6 1.75935 0.00051 0.00000 0.01544 0.01545 1.77480 D7 0.00618 -0.00003 0.00000 -0.01324 -0.01332 -0.00714 D8 2.89873 0.00016 0.00000 -0.00701 -0.00694 2.89179 D9 -2.89391 -0.00016 0.00000 -0.01197 -0.01213 -2.90604 D10 -0.00136 0.00004 0.00000 -0.00573 -0.00575 -0.00711 D11 -2.75009 -0.00017 0.00000 0.07752 0.07791 -2.67218 D12 1.52896 0.00001 0.00000 0.08634 0.08653 1.61549 D13 -0.58199 0.00016 0.00000 0.08246 0.08259 -0.49940 D14 0.83904 -0.00044 0.00000 0.04439 0.04455 0.88358 D15 -1.16509 -0.00026 0.00000 0.05321 0.05317 -1.11192 D16 3.00714 -0.00011 0.00000 0.04933 0.04923 3.05637 D17 -0.96106 0.00048 0.00000 0.05787 0.05756 -0.90349 D18 -2.96519 0.00065 0.00000 0.06669 0.06618 -2.89900 D19 1.20705 0.00081 0.00000 0.06281 0.06225 1.26929 D20 0.96527 0.00016 0.00000 0.04147 0.04160 1.00687 D21 -1.28893 0.00044 0.00000 0.04766 0.04724 -1.24170 D22 2.97881 0.00016 0.00000 0.04777 0.04639 3.02520 D23 3.08823 0.00018 0.00000 0.04414 0.04463 3.13286 D24 0.83402 0.00046 0.00000 0.05033 0.05027 0.88429 D25 -1.18142 0.00018 0.00000 0.05045 0.04943 -1.13199 D26 -1.14816 -0.00040 0.00000 0.03058 0.03111 -1.11705 D27 2.88082 -0.00012 0.00000 0.03677 0.03675 2.91757 D28 0.86538 -0.00040 0.00000 0.03689 0.03590 0.90128 D29 2.98912 0.00029 0.00000 0.01803 0.01826 3.00738 D30 0.09807 0.00009 0.00000 0.01202 0.01209 0.11016 D31 -0.60000 0.00058 0.00000 -0.01829 -0.01799 -0.61799 D32 2.79212 0.00037 0.00000 -0.02430 -0.02416 2.76797 D33 1.13849 -0.00025 0.00000 0.00750 0.00754 1.14602 D34 -1.75257 -0.00045 0.00000 0.00149 0.00137 -1.75120 D35 0.55510 -0.00054 0.00000 0.08369 0.08367 0.63877 D36 2.72240 -0.00008 0.00000 0.09385 0.09360 2.81600 D37 -1.55844 -0.00029 0.00000 0.09464 0.09459 -1.46385 D38 -3.01907 -0.00018 0.00000 0.04924 0.04945 -2.96962 D39 -0.85177 0.00028 0.00000 0.05941 0.05937 -0.79239 D40 1.15058 0.00008 0.00000 0.06020 0.06036 1.21094 D41 -1.23048 -0.00066 0.00000 0.05091 0.05131 -1.17917 D42 0.93682 -0.00020 0.00000 0.06107 0.06123 0.99805 D43 2.93917 -0.00041 0.00000 0.06186 0.06222 3.00139 D44 -1.00657 0.00018 0.00000 0.04484 0.04482 -0.96175 D45 1.24443 0.00003 0.00000 0.03655 0.03681 1.28124 D46 -3.02705 0.00096 0.00000 0.03370 0.03494 -2.99211 D47 -3.13116 -0.00023 0.00000 0.04033 0.03996 -3.09120 D48 -0.88016 -0.00039 0.00000 0.03204 0.03195 -0.84821 D49 1.13154 0.00054 0.00000 0.02919 0.03008 1.16162 D50 1.11208 0.00017 0.00000 0.04220 0.04181 1.15389 D51 -2.92011 0.00001 0.00000 0.03391 0.03380 -2.88631 D52 -0.90840 0.00094 0.00000 0.03106 0.03193 -0.87647 D53 0.02018 -0.00017 0.00000 -0.10821 -0.10810 -0.08792 D54 -2.13079 -0.00014 0.00000 -0.11900 -0.11874 -2.24953 D55 2.11595 -0.00029 0.00000 -0.12163 -0.12161 1.99434 D56 2.17479 -0.00009 0.00000 -0.11367 -0.11380 2.06099 D57 0.02382 -0.00006 0.00000 -0.12445 -0.12444 -0.10062 D58 -2.01262 -0.00021 0.00000 -0.12708 -0.12732 -2.13994 D59 -2.07215 0.00008 0.00000 -0.11697 -0.11687 -2.18902 D60 2.06006 0.00011 0.00000 -0.12775 -0.12751 1.93256 D61 0.02362 -0.00004 0.00000 -0.13038 -0.13038 -0.10676 D62 0.02000 0.00043 0.00000 -0.04876 -0.04887 -0.02887 D63 -1.76206 0.00039 0.00000 -0.05923 -0.05907 -1.82113 D64 1.98130 -0.00015 0.00000 -0.01514 -0.01489 1.96641 D65 1.81095 -0.00011 0.00000 -0.07627 -0.07650 1.73445 D66 0.02890 -0.00014 0.00000 -0.08673 -0.08671 -0.05781 D67 -2.51093 -0.00068 0.00000 -0.04264 -0.04252 -2.55345 D68 -1.95270 0.00056 0.00000 -0.04253 -0.04324 -1.99594 D69 2.54843 0.00052 0.00000 -0.05299 -0.05345 2.49498 D70 0.00860 -0.00002 0.00000 -0.00890 -0.00926 -0.00067 D71 -2.13690 0.00022 0.00000 0.14261 0.14348 -1.99342 D72 -0.14596 0.00028 0.00000 0.13047 0.13057 -0.01540 D73 2.46098 0.00065 0.00000 0.15798 0.15774 2.61871 D74 2.12384 -0.00091 0.00000 -0.08962 -0.09075 2.03309 D75 0.13165 -0.00017 0.00000 -0.11471 -0.11515 0.01650 D76 -2.49167 -0.00032 0.00000 -0.07459 -0.07483 -2.56650 D77 -1.86580 0.00025 0.00000 -0.19976 -0.19863 -2.06443 D78 2.29610 0.00049 0.00000 -0.18787 -0.18848 2.10761 D79 0.22548 -0.00022 0.00000 -0.20084 -0.20020 0.02528 D80 1.87264 -0.00006 0.00000 0.18909 0.18825 2.06089 D81 -2.29479 -0.00012 0.00000 0.18724 0.18808 -2.10670 D82 -0.21981 0.00021 0.00000 0.19434 0.19410 -0.02571 Item Value Threshold Converged? Maximum Force 0.002880 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.441887 0.001800 NO RMS Displacement 0.075640 0.001200 NO Predicted change in Energy=-3.340374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.549499 1.553226 -0.039890 2 6 0 -2.491704 2.177041 0.764615 3 6 0 -2.444538 -0.547837 0.685332 4 6 0 -1.526656 0.147097 -0.085424 5 1 0 -1.003004 2.127442 -0.785677 6 1 0 -2.614893 3.257158 0.696866 7 1 0 -2.526471 -1.627610 0.567909 8 1 0 -0.968217 -0.359808 -0.869910 9 6 0 -2.941160 1.547921 2.066005 10 1 0 -3.957272 1.887554 2.296790 11 1 0 -2.308506 1.942201 2.873201 12 6 0 -2.847800 -0.006493 2.043482 13 1 0 -3.788695 -0.467798 2.361538 14 1 0 -2.089069 -0.336640 2.766403 15 6 0 -4.421324 1.470589 -0.347721 16 6 0 -4.379937 0.083777 -0.341371 17 6 0 -6.124412 0.736698 0.953221 18 1 0 -4.166318 2.130408 -1.160126 19 1 0 -4.130712 -0.556958 -1.171947 20 1 0 -7.166904 0.708240 0.599673 21 1 0 -6.100356 0.745731 2.049760 22 8 0 -5.475417 1.902370 0.449499 23 8 0 -5.412173 -0.394709 0.465202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387128 0.000000 3 C 2.396145 2.726439 0.000000 4 C 1.407051 2.403030 1.385462 0.000000 5 H 1.088383 2.149905 3.376241 2.164794 0.000000 6 H 2.140387 1.089228 3.808824 3.386549 2.464219 7 H 3.382546 3.809892 1.089225 2.139173 4.272419 8 H 2.164838 3.380576 2.152593 1.088222 2.488919 9 C 2.524191 1.513743 2.558337 2.931172 3.496338 10 H 3.371827 2.139918 3.288813 3.822568 4.276312 11 H 3.035374 2.129518 3.317464 3.547838 3.889221 12 C 2.908393 2.555410 1.516656 2.510229 3.995133 13 H 3.855567 3.350749 2.150076 3.388589 4.939666 14 H 3.426078 3.238497 2.121749 2.946732 4.457411 15 C 2.889458 2.336621 3.008143 3.193671 3.508300 16 C 3.203365 3.028264 2.280093 2.865437 3.972109 17 C 4.752138 3.912381 3.906823 4.750344 5.584510 18 H 2.904447 2.551693 3.680114 3.472221 3.185401 19 H 3.520949 3.729794 2.508535 2.908149 4.139778 20 H 5.716492 4.903272 4.887310 5.709346 6.475105 21 H 5.072374 4.089329 4.110959 5.082922 5.994315 22 O 3.971680 3.012854 3.904531 4.354290 4.645299 23 O 4.355436 3.902908 2.979726 3.961564 5.231321 6 7 8 9 10 6 H 0.000000 7 H 4.887270 0.000000 8 H 4.271858 2.470385 0.000000 9 C 2.214155 3.535570 4.018897 0.000000 10 H 2.497509 4.170444 4.900314 1.095945 0.000000 11 H 2.561137 4.255049 4.594182 1.098760 1.747473 12 C 3.538225 2.215534 3.485042 1.557377 2.209639 13 H 4.245497 2.481023 4.290573 2.206531 2.362265 14 H 4.180294 2.586755 3.805210 2.183618 2.942407 15 C 2.747031 3.745356 3.942967 2.832479 2.717101 16 C 3.776727 2.681599 3.480798 3.163741 3.223686 17 C 4.328413 4.322454 5.577857 3.468352 2.797524 18 H 2.669252 4.449484 4.063650 3.499747 3.471736 19 H 4.509728 2.597496 3.182997 4.041024 4.247099 20 H 5.217972 5.195269 6.459421 4.551055 3.817424 21 H 4.504003 4.538864 6.007124 3.259492 2.440818 22 O 3.174782 4.601203 5.212787 3.026745 2.391123 23 O 4.605929 3.139725 4.640312 3.527363 3.268054 11 12 13 14 15 11 H 0.000000 12 C 2.185562 0.000000 13 H 2.874171 1.095101 0.000000 14 H 2.291872 1.098766 1.752098 0.000000 15 C 3.880819 3.221117 3.390818 4.289902 0.000000 16 C 4.251828 2.836039 2.821262 3.883695 1.387444 17 C 4.438547 3.532306 2.981567 4.552327 2.265294 18 H 4.444617 4.070373 4.392652 5.081233 1.077215 19 H 5.092097 3.505403 3.551118 4.441559 2.207884 20 H 5.504146 4.609781 3.987421 5.618799 3.002822 21 H 4.060507 3.338413 2.629379 4.216103 3.015374 22 O 3.988138 3.617860 3.481181 4.674245 1.390362 23 O 4.570816 3.036065 2.497422 4.042515 2.263176 16 17 18 19 20 16 C 0.000000 17 C 2.268363 0.000000 18 H 2.214654 3.200437 0.000000 19 H 1.078197 3.188217 2.687627 0.000000 20 H 3.007108 1.101179 3.758053 3.736017 0.000000 21 H 3.019194 1.096839 3.995147 3.994482 1.800467 22 O 2.265576 1.426085 2.087256 3.238149 2.075963 23 O 1.394640 1.423211 3.251163 2.085359 2.076935 21 22 23 21 H 0.000000 22 O 2.071037 0.000000 23 O 2.070030 2.298003 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 -2.116767 -0.727729 -0.700219 2 6 0 -1.196587 -1.369767 0.115367 3 6 0 -1.194065 1.355660 0.041143 4 6 0 -2.113908 0.678665 -0.743122 5 1 0 -2.663491 -1.290709 -1.454357 6 1 0 -1.091806 -2.451786 0.047003 7 1 0 -1.091328 2.434012 -0.072938 8 1 0 -2.652768 1.196917 -1.533863 9 6 0 -0.753261 -0.751183 1.423891 10 1 0 0.253481 -1.109347 1.667377 11 1 0 -1.403490 -1.135585 2.221833 12 6 0 -0.818560 0.804689 1.403373 13 1 0 0.126119 1.248518 1.734796 14 1 0 -1.580792 1.147008 2.116890 15 6 0 0.759902 -0.695860 -0.969896 16 6 0 0.743189 0.691456 -0.961205 17 6 0 2.458427 0.005074 0.354967 18 1 0 0.503951 -1.349515 -1.786973 19 1 0 0.516466 1.338075 -1.793666 20 1 0 3.505854 0.015551 0.015286 21 1 0 2.419685 -0.005551 1.451070 22 8 0 1.795466 -1.147881 -0.159715 23 8 0 1.773021 1.149929 -0.140066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9246595 1.0146626 0.9473133 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.0821303922 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.02D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999745 0.021299 -0.004911 -0.005703 Ang= 2.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488383239 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0093 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 -0.000359406 0.000466296 0.000220944 2 6 0.000373216 -0.000296046 -0.000526336 3 6 -0.001282814 -0.001408687 0.001830298 4 6 0.001263954 0.001310280 -0.001358397 5 1 0.000102396 -0.000012185 0.000053440 6 1 -0.000099242 -0.000040491 0.000016026 7 1 0.000066347 -0.000023257 0.000080414 8 1 0.000027438 -0.000009833 0.000008262 9 6 -0.000249495 0.000089927 0.000158951 10 1 0.000325192 0.000154603 0.000255140 11 1 0.000305334 -0.000193078 -0.000101865 12 6 0.000124886 0.000273490 -0.000235892 13 1 -0.000178216 0.000128057 -0.000227351 14 1 -0.000136034 -0.000105938 0.000055524 15 6 0.000563451 0.001075120 0.000115774 16 6 0.000203690 -0.001403059 -0.000679753 17 6 0.000387742 0.000170720 0.000121090 18 1 -0.000004935 0.000066455 -0.000039353 19 1 0.000184671 0.000103202 0.000036415 20 1 0.000179934 -0.000050401 -0.000102821 21 1 0.000147607 -0.000032085 0.000033590 22 8 -0.000926510 0.000121606 0.000185040 23 8 -0.001019206 -0.000384697 0.000100860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001830298 RMS 0.000540604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002088662 RMS 0.000246731 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04069 -0.00045 0.00132 0.00360 0.00737 Eigenvalues --- 0.01423 0.01568 0.01777 0.01815 0.02205 Eigenvalues --- 0.02481 0.02809 0.03254 0.03356 0.03481 Eigenvalues --- 0.03714 0.03972 0.04054 0.04281 0.04385 Eigenvalues --- 0.04653 0.05451 0.05506 0.06138 0.06766 Eigenvalues --- 0.06925 0.07740 0.07848 0.08745 0.08958 Eigenvalues --- 0.09684 0.09824 0.10855 0.11042 0.11173 Eigenvalues --- 0.11779 0.12036 0.14908 0.17566 0.18794 Eigenvalues --- 0.22508 0.22786 0.23859 0.24095 0.25955 Eigenvalues --- 0.27980 0.28431 0.31879 0.32673 0.33088 Eigenvalues --- 0.33567 0.33931 0.34250 0.34438 0.34552 Eigenvalues --- 0.34792 0.34863 0.35144 0.35388 0.35663 Eigenvalues --- 0.36253 0.39830 0.54974 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 R17 1 0.62829 0.54161 -0.14213 0.13414 -0.12648 D73 D5 D32 D76 D31 1 0.12496 -0.12474 0.12118 -0.11865 0.11314 RFO step: Lambda0=9.107813233D-07 Lambda=-6.84233812D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06691372 RMS(Int)= 0.01024429 Iteration 2 RMS(Cart)= 0.01360044 RMS(Int)= 0.00175438 Iteration 3 RMS(Cart)= 0.00025438 RMS(Int)= 0.00173925 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00173925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62129 -0.00037 0.00000 -0.00331 -0.00271 2.61858 R2 2.65894 0.00000 0.00000 0.00016 0.00139 2.66033 R3 2.05675 0.00001 0.00000 0.00005 0.00005 2.05680 R4 2.05834 -0.00003 0.00000 -0.00043 -0.00043 2.05791 R5 2.86056 0.00020 0.00000 0.00365 0.00332 2.86388 R6 4.41557 0.00021 0.00000 0.01898 0.01892 4.43449 R7 2.61814 0.00209 0.00000 0.00872 0.00929 2.62743 R8 2.05834 0.00001 0.00000 0.00011 0.00011 2.05845 R9 2.86606 -0.00023 0.00000 -0.00115 -0.00145 2.86461 R10 4.30875 0.00010 0.00000 0.02934 0.02916 4.33791 R11 2.05644 0.00001 0.00000 0.00008 0.00008 2.05652 R12 2.07104 -0.00020 0.00000 -0.00089 -0.00089 2.07015 R13 2.07636 0.00003 0.00000 0.00045 0.00045 2.07681 R14 2.94302 0.00003 0.00000 0.00340 0.00258 2.94559 R15 2.06944 0.00003 0.00000 0.00062 0.00062 2.07006 R16 2.07637 -0.00003 0.00000 0.00000 0.00000 2.07637 R17 2.62189 0.00127 0.00000 0.00064 0.00044 2.62233 R18 2.03564 0.00007 0.00000 0.00018 0.00018 2.03582 R19 2.62740 0.00058 0.00000 0.00137 0.00202 2.62942 R20 2.03750 -0.00005 0.00000 -0.00216 -0.00216 2.03534 R21 2.63549 0.00061 0.00000 -0.00402 -0.00453 2.63096 R22 2.08093 -0.00014 0.00000 -0.00788 -0.00788 2.07305 R23 2.07273 0.00004 0.00000 0.00583 0.00583 2.07856 R24 2.69491 -0.00006 0.00000 -0.00245 -0.00225 2.69266 R25 2.68948 -0.00003 0.00000 0.00130 0.00076 2.69024 A1 2.07056 0.00014 0.00000 0.00013 -0.00027 2.07029 A2 2.09580 -0.00002 0.00000 0.00276 0.00294 2.09873 A3 2.09084 -0.00009 0.00000 -0.00158 -0.00136 2.08948 A4 2.07911 -0.00009 0.00000 0.00321 0.00376 2.08287 A5 2.10993 0.00010 0.00000 -0.00842 -0.00861 2.10132 A6 1.72022 0.00005 0.00000 0.00430 0.00365 1.72387 A7 2.01753 -0.00005 0.00000 0.00106 0.00068 2.01821 A8 1.74853 0.00001 0.00000 -0.00104 -0.00087 1.74767 A9 1.60922 0.00005 0.00000 0.00628 0.00671 1.61593 A10 2.07956 0.00017 0.00000 -0.00367 -0.00309 2.07647 A11 2.08897 -0.00030 0.00000 0.00244 0.00227 2.09124 A12 1.74457 -0.00019 0.00000 -0.01239 -0.01307 1.73150 A13 2.01570 0.00014 0.00000 0.00316 0.00276 2.01846 A14 1.73373 -0.00009 0.00000 0.00481 0.00502 1.73875 A15 1.64954 0.00026 0.00000 0.00423 0.00463 1.65417 A16 2.06292 -0.00019 0.00000 0.00419 0.00377 2.06669 A17 2.09112 0.00011 0.00000 -0.00036 -0.00012 2.09101 A18 2.10293 0.00009 0.00000 -0.00429 -0.00409 2.09884 A19 1.90449 -0.00002 0.00000 0.00308 0.00311 1.90760 A20 1.88755 -0.00007 0.00000 -0.00449 -0.00436 1.88320 A21 1.96555 0.00015 0.00000 0.00317 0.00289 1.96844 A22 1.84205 0.00002 0.00000 0.00082 0.00079 1.84284 A23 1.94758 -0.00003 0.00000 0.00187 0.00175 1.94933 A24 1.91162 -0.00006 0.00000 -0.00484 -0.00457 1.90706 A25 1.96616 0.00011 0.00000 0.00269 0.00241 1.96857 A26 1.91577 -0.00005 0.00000 -0.00076 -0.00062 1.91515 A27 1.87373 -0.00004 0.00000 0.00040 0.00042 1.87415 A28 1.94415 0.00000 0.00000 0.00408 0.00390 1.94804 A29 1.90899 -0.00007 0.00000 -0.00078 -0.00044 1.90855 A30 1.85004 0.00005 0.00000 -0.00633 -0.00637 1.84367 A31 1.84979 0.00007 0.00000 0.01077 0.01008 1.85987 A32 1.54913 -0.00020 0.00000 -0.01034 -0.01040 1.53874 A33 1.83303 0.00031 0.00000 0.02807 0.03007 1.86310 A34 2.22513 0.00012 0.00000 0.00337 0.00413 2.22927 A35 1.90753 -0.00026 0.00000 -0.00238 -0.00543 1.90209 A36 2.00610 0.00007 0.00000 -0.01599 -0.01445 1.99166 A37 1.87997 -0.00023 0.00000 -0.01012 -0.01059 1.86937 A38 1.55685 0.00013 0.00000 -0.00413 -0.00434 1.55251 A39 1.84709 0.00013 0.00000 0.01886 0.02115 1.86824 A40 2.21101 0.00007 0.00000 0.00611 0.00712 2.21813 A41 1.90022 -0.00009 0.00000 0.00219 -0.00102 1.89921 A42 1.99623 0.00003 0.00000 -0.01012 -0.00845 1.98778 A43 1.91979 0.00016 0.00000 -0.00043 -0.00056 1.91923 A44 1.91617 -0.00018 0.00000 0.00127 0.00389 1.92006 A45 1.92105 -0.00028 0.00000 -0.00775 -0.00518 1.91587 A46 1.91390 -0.00009 0.00000 0.00187 0.00377 1.91767 A47 1.91599 -0.00014 0.00000 0.00494 0.00690 1.92288 A48 1.87647 0.00054 0.00000 0.00014 -0.00894 1.86753 A49 1.86890 -0.00004 0.00000 0.00441 -0.00617 1.86273 A50 1.87127 -0.00015 0.00000 0.00339 -0.00977 1.86150 D1 -2.98690 -0.00015 0.00000 -0.00266 -0.00285 -2.98976 D2 0.58315 -0.00002 0.00000 0.00803 0.00784 0.59099 D3 -1.12339 -0.00014 0.00000 -0.00015 -0.00034 -1.12374 D4 -0.08871 -0.00001 0.00000 0.00312 0.00306 -0.08565 D5 -2.80184 0.00012 0.00000 0.01381 0.01375 -2.78809 D6 1.77480 0.00000 0.00000 0.00563 0.00557 1.78037 D7 -0.00714 0.00007 0.00000 0.01164 0.01162 0.00448 D8 2.89179 0.00012 0.00000 0.00894 0.00905 2.90084 D9 -2.90604 -0.00008 0.00000 0.00526 0.00513 -2.90092 D10 -0.00711 -0.00003 0.00000 0.00256 0.00256 -0.00455 D11 -2.67218 -0.00028 0.00000 -0.05459 -0.05436 -2.72654 D12 1.61549 -0.00026 0.00000 -0.05478 -0.05458 1.56091 D13 -0.49940 -0.00022 0.00000 -0.04764 -0.04770 -0.54709 D14 0.88358 -0.00014 0.00000 -0.04487 -0.04487 0.83871 D15 -1.11192 -0.00012 0.00000 -0.04506 -0.04510 -1.15702 D16 3.05637 -0.00009 0.00000 -0.03792 -0.03821 3.01816 D17 -0.90349 -0.00017 0.00000 -0.04699 -0.04736 -0.95086 D18 -2.89900 -0.00015 0.00000 -0.04718 -0.04759 -2.94659 D19 1.26929 -0.00011 0.00000 -0.04004 -0.04070 1.22859 D20 1.00687 0.00017 0.00000 -0.04830 -0.04816 0.95871 D21 -1.24170 0.00010 0.00000 -0.05043 -0.05090 -1.29259 D22 3.02520 0.00005 0.00000 -0.03375 -0.03578 2.98942 D23 3.13286 0.00009 0.00000 -0.04389 -0.04331 3.08954 D24 0.88429 0.00002 0.00000 -0.04603 -0.04605 0.83824 D25 -1.13199 -0.00003 0.00000 -0.02935 -0.03093 -1.16293 D26 -1.11705 0.00005 0.00000 -0.04156 -0.04125 -1.15831 D27 2.91757 -0.00002 0.00000 -0.04370 -0.04399 2.87358 D28 0.90128 -0.00007 0.00000 -0.02702 -0.02887 0.87241 D29 3.00738 0.00000 0.00000 0.00162 0.00188 3.00926 D30 0.11016 -0.00005 0.00000 0.00377 0.00387 0.11403 D31 -0.61799 0.00007 0.00000 0.00690 0.00708 -0.61091 D32 2.76797 0.00001 0.00000 0.00904 0.00908 2.77705 D33 1.14602 0.00017 0.00000 0.00501 0.00517 1.15120 D34 -1.75120 0.00011 0.00000 0.00715 0.00717 -1.74403 D35 0.63877 -0.00023 0.00000 -0.04769 -0.04754 0.59123 D36 2.81600 -0.00020 0.00000 -0.04098 -0.04116 2.77484 D37 -1.46385 -0.00019 0.00000 -0.04862 -0.04876 -1.51261 D38 -2.96962 -0.00016 0.00000 -0.04442 -0.04406 -3.01369 D39 -0.79239 -0.00012 0.00000 -0.03771 -0.03768 -0.83008 D40 1.21094 -0.00011 0.00000 -0.04535 -0.04528 1.16566 D41 -1.17917 -0.00010 0.00000 -0.03628 -0.03553 -1.21471 D42 0.99805 -0.00006 0.00000 -0.02958 -0.02915 0.96891 D43 3.00139 -0.00005 0.00000 -0.03721 -0.03675 2.96465 D44 -0.96175 -0.00002 0.00000 -0.04926 -0.04970 -1.01145 D45 1.28124 0.00004 0.00000 -0.04672 -0.04618 1.23506 D46 -2.99211 0.00012 0.00000 -0.05636 -0.05390 -3.04601 D47 -3.09120 -0.00012 0.00000 -0.04310 -0.04401 -3.13521 D48 -0.84821 -0.00005 0.00000 -0.04056 -0.04049 -0.88870 D49 1.16162 0.00003 0.00000 -0.05020 -0.04821 1.11341 D50 1.15389 -0.00031 0.00000 -0.04813 -0.04880 1.10509 D51 -2.88631 -0.00024 0.00000 -0.04558 -0.04528 -2.93158 D52 -0.87647 -0.00016 0.00000 -0.05522 -0.05299 -0.92946 D53 -0.08792 0.00005 0.00000 0.06069 0.06078 -0.02714 D54 -2.24953 0.00004 0.00000 0.05654 0.05677 -2.19275 D55 1.99434 0.00002 0.00000 0.06237 0.06256 2.05690 D56 2.06099 0.00012 0.00000 0.06850 0.06838 2.12937 D57 -0.10062 0.00011 0.00000 0.06436 0.06437 -0.03625 D58 -2.13994 0.00009 0.00000 0.07019 0.07016 -2.06978 D59 -2.18902 0.00009 0.00000 0.06763 0.06756 -2.12146 D60 1.93256 0.00007 0.00000 0.06349 0.06355 1.99610 D61 -0.10676 0.00005 0.00000 0.06932 0.06933 -0.03743 D62 -0.02887 0.00024 0.00000 0.05561 0.05566 0.02679 D63 -1.82113 0.00023 0.00000 0.06657 0.06688 -1.75425 D64 1.96641 0.00023 0.00000 0.07355 0.07438 2.04079 D65 1.73445 0.00009 0.00000 0.05231 0.05206 1.78651 D66 -0.05781 0.00008 0.00000 0.06328 0.06328 0.00547 D67 -2.55345 0.00008 0.00000 0.07026 0.07078 -2.48267 D68 -1.99594 -0.00003 0.00000 0.01893 0.01825 -1.97769 D69 2.49498 -0.00004 0.00000 0.02989 0.02947 2.52445 D70 -0.00067 -0.00004 0.00000 0.03687 0.03697 0.03631 D71 -1.99342 0.00000 0.00000 0.10376 0.10428 -1.88914 D72 -0.01540 0.00012 0.00000 0.12903 0.12865 0.11325 D73 2.61871 0.00005 0.00000 0.10680 0.10636 2.72508 D74 2.03309 -0.00030 0.00000 -0.18893 -0.18926 1.84383 D75 0.01650 -0.00006 0.00000 -0.18795 -0.18740 -0.17090 D76 -2.56650 -0.00008 0.00000 -0.18787 -0.18694 -2.75344 D77 -2.06443 -0.00002 0.00000 -0.23381 -0.23229 -2.29671 D78 2.10761 -0.00004 0.00000 -0.23527 -0.23648 1.87113 D79 0.02528 -0.00014 0.00000 -0.24234 -0.24162 -0.21633 D80 2.06089 0.00006 0.00000 0.26183 0.26024 2.32114 D81 -2.10670 -0.00001 0.00000 0.25952 0.26064 -1.84606 D82 -0.02571 0.00012 0.00000 0.26463 0.26376 0.23805 Item Value Threshold Converged? Maximum Force 0.002089 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.538461 0.001800 NO RMS Displacement 0.076948 0.001200 NO Predicted change in Energy=-5.230039D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548459 1.547485 -0.028734 2 6 0 -2.496049 2.187892 0.753633 3 6 0 -2.477546 -0.544686 0.704281 4 6 0 -1.534556 0.139997 -0.054088 5 1 0 -0.982961 2.106141 -0.772208 6 1 0 -2.612328 3.267731 0.673976 7 1 0 -2.557443 -1.625662 0.596371 8 1 0 -0.962393 -0.381624 -0.818852 9 6 0 -2.951791 1.574128 2.062193 10 1 0 -3.947277 1.955902 2.313828 11 1 0 -2.285957 1.939370 2.856587 12 6 0 -2.920814 0.015837 2.041159 13 1 0 -3.891115 -0.410814 2.317644 14 1 0 -2.211989 -0.344510 2.799449 15 6 0 -4.428527 1.480227 -0.373942 16 6 0 -4.379651 0.093903 -0.410904 17 6 0 -6.056233 0.689901 0.980162 18 1 0 -4.178780 2.169925 -1.162953 19 1 0 -4.077093 -0.523486 -1.239960 20 1 0 -7.143980 0.668454 0.839534 21 1 0 -5.815414 0.651990 2.052732 22 8 0 -5.513245 1.874290 0.403347 23 8 0 -5.461438 -0.412792 0.304175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385694 0.000000 3 C 2.403683 2.733085 0.000000 4 C 1.407785 2.402240 1.390376 0.000000 5 H 1.088411 2.150422 3.382409 2.164643 0.000000 6 H 2.141230 1.088999 3.814919 3.387387 2.468922 7 H 3.387871 3.817289 1.089283 2.141716 4.275320 8 H 2.165461 3.380417 2.154579 1.088265 2.488288 9 C 2.518338 1.515498 2.560899 2.923001 3.491871 10 H 3.377681 2.143382 3.317181 3.837416 4.281747 11 H 3.003756 2.127984 3.292363 3.503480 3.859244 12 C 2.917834 2.560462 1.515887 2.515390 4.004957 13 H 3.850774 3.338504 2.149195 3.388492 4.933520 14 H 3.466776 3.267891 2.121396 2.972598 4.502548 15 C 2.901462 2.346632 3.011504 3.205244 3.524530 16 C 3.205402 3.047768 2.295525 2.867753 3.964486 17 C 4.698228 3.869134 3.795696 4.670935 5.551093 18 H 2.931292 2.550531 3.708082 3.513134 3.220250 19 H 3.485682 3.718290 2.517751 2.882880 4.087467 20 H 5.730309 4.890739 4.823444 5.704688 6.528615 21 H 4.831285 3.881344 3.793641 4.798602 5.783377 22 O 4.001627 3.053607 3.893259 4.364285 4.686060 23 O 4.389182 3.969773 3.013485 3.981750 5.249798 6 7 8 9 10 6 H 0.000000 7 H 4.894317 0.000000 8 H 4.274180 2.468738 0.000000 9 C 2.216004 3.541582 4.010373 0.000000 10 H 2.488393 4.208195 4.918053 1.095474 0.000000 11 H 2.575821 4.229862 4.543972 1.098999 1.747811 12 C 3.541069 2.216748 3.488989 1.558741 2.211748 13 H 4.227131 2.493455 4.291372 2.210788 2.367386 14 H 4.210249 2.571818 3.828181 2.184497 2.922148 15 C 2.755337 3.753533 3.959610 2.850319 2.771637 16 C 3.791251 2.700361 3.474219 3.216529 3.328386 17 C 4.312707 4.213153 5.507433 3.404439 2.798056 18 H 2.652029 4.486696 4.119946 3.501720 3.491047 19 H 4.492440 2.626069 3.146238 4.070688 4.335161 20 H 5.226808 5.134045 6.485748 4.459775 3.748330 21 H 4.359224 4.233564 5.732902 3.008449 2.293097 22 O 3.229588 4.585159 5.224286 3.066417 2.471609 23 O 4.669093 3.160636 4.637194 3.651959 3.455734 11 12 13 14 15 11 H 0.000000 12 C 2.183562 0.000000 13 H 2.896612 1.095427 0.000000 14 H 2.285791 1.098766 1.748141 0.000000 15 C 3.903554 3.201616 3.333089 4.279382 0.000000 16 C 4.297185 2.854279 2.817513 3.898376 1.387677 17 C 4.392849 3.378006 2.772754 4.376988 2.260009 18 H 4.448892 4.060654 4.342525 5.088348 1.077310 19 H 5.104461 3.520453 3.564243 4.452805 2.210963 20 H 5.411481 4.439025 3.732393 5.402953 3.083048 21 H 3.841952 2.963703 2.214195 3.812515 2.915163 22 O 4.054381 3.585662 3.393750 4.643562 1.391430 23 O 4.704376 3.107347 2.553424 4.097557 2.260590 16 17 18 19 20 16 C 0.000000 17 C 2.258585 0.000000 18 H 2.217160 3.210646 0.000000 19 H 1.077053 3.212202 2.696430 0.000000 20 H 3.087915 1.097010 3.880307 3.892404 0.000000 21 H 2.905577 1.099925 3.914503 3.904526 1.799224 22 O 2.262259 1.424896 2.078821 3.242271 2.074511 23 O 1.392243 1.423612 3.235445 2.076780 2.070423 21 22 23 21 H 0.000000 22 O 2.075040 0.000000 23 O 2.077621 2.289817 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 -2.131317 -0.623305 -0.760296 2 6 0 -1.235029 -1.361104 -0.003680 3 6 0 -1.145821 1.365476 0.162331 4 6 0 -2.089738 0.781270 -0.674849 5 1 0 -2.693810 -1.098698 -1.561696 6 1 0 -1.158257 -2.435361 -0.164920 7 1 0 -1.020576 2.447353 0.142468 8 1 0 -2.616256 1.383895 -1.412373 9 6 0 -0.798237 -0.870208 1.361958 10 1 0 0.173042 -1.311107 1.611535 11 1 0 -1.503022 -1.268315 2.105321 12 6 0 -0.767994 0.684952 1.463118 13 1 0 0.208720 1.048452 1.800547 14 1 0 -1.486378 1.014199 2.226537 15 6 0 0.758823 -0.648237 -1.015143 16 6 0 0.765028 0.737598 -0.943951 17 6 0 2.371473 -0.033329 0.443928 18 1 0 0.508060 -1.263645 -1.863075 19 1 0 0.513562 1.429500 -1.730133 20 1 0 3.463202 -0.045889 0.337151 21 1 0 2.097845 -0.068991 1.508678 22 8 0 1.801793 -1.145908 -0.240149 23 8 0 1.842049 1.142149 -0.159920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9058692 1.0155854 0.9523696 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8676069132 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999276 -0.036702 0.003076 0.009538 Ang= -4.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488447644 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0093 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 -0.000479120 0.000182086 -0.000396069 2 6 0.000003571 -0.000912950 0.000589690 3 6 0.002898033 0.001493928 -0.001845362 4 6 -0.001707874 -0.001775292 0.001713981 5 1 -0.000124662 0.000014846 -0.000060368 6 1 -0.000007118 -0.000045581 0.000008897 7 1 -0.000488945 0.000190418 0.000051855 8 1 0.000057609 0.000035384 0.000072743 9 6 0.000005435 0.000248521 -0.000078823 10 1 0.000065243 -0.000042712 0.000198496 11 1 0.000190540 -0.000027174 -0.000148005 12 6 0.000255996 0.000058180 -0.000211485 13 1 0.000294410 -0.000290674 -0.000100213 14 1 -0.000011999 0.000250162 0.000231309 15 6 0.000331039 0.001869300 0.000470430 16 6 0.000204703 -0.000620226 -0.001091005 17 6 0.000066262 -0.000252464 -0.000559046 18 1 0.000800007 -0.000300570 0.000226208 19 1 -0.000037364 0.000219493 -0.000436130 20 1 0.000154942 0.000150482 -0.000466930 21 1 -0.000160425 0.000110643 -0.000635967 22 8 -0.001493943 0.000521759 -0.000089665 23 8 -0.000816339 -0.001077559 0.002555460 ------------------------------------------------------------------- Cartesian Forces: Max 0.002898033 RMS 0.000798159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002846624 RMS 0.000417593 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 13 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03815 -0.00240 0.00140 0.00439 0.00802 Eigenvalues --- 0.01418 0.01585 0.01772 0.01895 0.02184 Eigenvalues --- 0.02452 0.02807 0.03271 0.03354 0.03481 Eigenvalues --- 0.03735 0.03975 0.04054 0.04281 0.04399 Eigenvalues --- 0.04682 0.05458 0.05528 0.06182 0.06766 Eigenvalues --- 0.06968 0.07746 0.07924 0.08755 0.09223 Eigenvalues --- 0.09683 0.09834 0.10852 0.11056 0.11184 Eigenvalues --- 0.11788 0.12034 0.14908 0.17584 0.19204 Eigenvalues --- 0.22533 0.22823 0.24041 0.24126 0.26022 Eigenvalues --- 0.28047 0.28636 0.31886 0.32659 0.33202 Eigenvalues --- 0.33569 0.33933 0.34279 0.34448 0.34557 Eigenvalues --- 0.34798 0.34864 0.35155 0.35396 0.35668 Eigenvalues --- 0.36424 0.39902 0.55097 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 -0.62145 -0.54350 -0.15395 0.13247 0.13052 R17 D5 D32 D73 D31 1 0.11959 0.11883 -0.11719 -0.11583 -0.11270 RFO step: Lambda0=6.173323941D-07 Lambda=-2.48418871D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06583630 RMS(Int)= 0.00295115 Iteration 2 RMS(Cart)= 0.00342498 RMS(Int)= 0.00073220 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00073219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61858 -0.00033 0.00000 0.00357 0.00380 2.62238 R2 2.66033 0.00002 0.00000 -0.00111 -0.00056 2.65977 R3 2.05680 -0.00002 0.00000 -0.00028 -0.00028 2.05652 R4 2.05791 -0.00004 0.00000 0.00009 0.00009 2.05800 R5 2.86388 -0.00047 0.00000 0.00446 0.00434 2.86822 R6 4.43449 0.00004 0.00000 -0.10177 -0.10186 4.33264 R7 2.62743 -0.00285 0.00000 0.00554 0.00583 2.63326 R8 2.05845 -0.00016 0.00000 -0.00028 -0.00028 2.05817 R9 2.86461 -0.00002 0.00000 -0.00709 -0.00720 2.85741 R10 4.33791 0.00065 0.00000 0.09122 0.09115 4.42907 R11 2.05652 -0.00004 0.00000 0.00029 0.00029 2.05681 R12 2.07015 -0.00003 0.00000 -0.00133 -0.00133 2.06881 R13 2.07681 0.00000 0.00000 -0.00015 -0.00015 2.07666 R14 2.94559 -0.00011 0.00000 0.00122 0.00094 2.94653 R15 2.07006 -0.00017 0.00000 -0.00032 -0.00032 2.06974 R16 2.07637 0.00007 0.00000 0.00004 0.00004 2.07641 R17 2.62233 0.00133 0.00000 0.01849 0.01839 2.64072 R18 2.03582 -0.00017 0.00000 0.00009 0.00009 2.03591 R19 2.62942 0.00077 0.00000 0.00692 0.00730 2.63672 R20 2.03534 0.00020 0.00000 -0.00004 -0.00004 2.03530 R21 2.63096 0.00172 0.00000 0.00185 0.00159 2.63255 R22 2.07305 -0.00010 0.00000 0.00332 0.00332 2.07637 R23 2.07856 -0.00066 0.00000 -0.00408 -0.00408 2.07448 R24 2.69266 -0.00003 0.00000 -0.00330 -0.00324 2.68943 R25 2.69024 -0.00029 0.00000 0.00183 0.00150 2.69174 A1 2.07029 0.00006 0.00000 -0.00682 -0.00719 2.06310 A2 2.09873 -0.00008 0.00000 0.00600 0.00616 2.10489 A3 2.08948 0.00004 0.00000 0.00176 0.00200 2.09148 A4 2.08287 0.00009 0.00000 0.00174 0.00179 2.08466 A5 2.10132 -0.00015 0.00000 -0.01742 -0.01894 2.08238 A6 1.72387 -0.00047 0.00000 0.01026 0.01069 1.73457 A7 2.01821 0.00003 0.00000 -0.00179 -0.00135 2.01686 A8 1.74767 -0.00032 0.00000 -0.02262 -0.02264 1.72503 A9 1.61593 0.00090 0.00000 0.05335 0.05343 1.66936 A10 2.07647 0.00003 0.00000 0.00396 0.00389 2.08036 A11 2.09124 0.00008 0.00000 0.01840 0.01692 2.10816 A12 1.73150 -0.00015 0.00000 -0.01364 -0.01309 1.71842 A13 2.01846 -0.00014 0.00000 0.00126 0.00127 2.01974 A14 1.73875 -0.00022 0.00000 0.00527 0.00527 1.74402 A15 1.65417 0.00045 0.00000 -0.04271 -0.04278 1.61139 A16 2.06669 0.00018 0.00000 0.00539 0.00509 2.07179 A17 2.09101 -0.00010 0.00000 -0.00025 -0.00006 2.09095 A18 2.09884 -0.00007 0.00000 -0.00364 -0.00351 2.09534 A19 1.90760 0.00015 0.00000 0.01191 0.01274 1.92033 A20 1.88320 0.00012 0.00000 -0.01859 -0.01792 1.86527 A21 1.96844 -0.00040 0.00000 0.00378 0.00137 1.96981 A22 1.84284 -0.00004 0.00000 0.00706 0.00677 1.84960 A23 1.94933 0.00020 0.00000 -0.00213 -0.00158 1.94775 A24 1.90706 0.00001 0.00000 -0.00256 -0.00185 1.90521 A25 1.96857 0.00017 0.00000 -0.00198 -0.00430 1.96428 A26 1.91515 -0.00015 0.00000 -0.01287 -0.01214 1.90301 A27 1.87415 0.00005 0.00000 0.01563 0.01634 1.89050 A28 1.94804 0.00009 0.00000 0.00070 0.00117 1.94921 A29 1.90855 -0.00015 0.00000 0.00269 0.00343 1.91198 A30 1.84367 -0.00002 0.00000 -0.00350 -0.00379 1.83988 A31 1.85987 -0.00037 0.00000 0.01175 0.01129 1.87116 A32 1.53874 -0.00013 0.00000 -0.00096 -0.00081 1.53793 A33 1.86310 0.00095 0.00000 0.00194 0.00276 1.86586 A34 2.22927 -0.00002 0.00000 -0.00985 -0.00939 2.21987 A35 1.90209 -0.00013 0.00000 -0.00185 -0.00290 1.89919 A36 1.99166 -0.00003 0.00000 0.00389 0.00424 1.99589 A37 1.86937 -0.00020 0.00000 -0.01452 -0.01479 1.85458 A38 1.55251 -0.00039 0.00000 -0.01360 -0.01345 1.53906 A39 1.86824 0.00069 0.00000 -0.00835 -0.00745 1.86079 A40 2.21813 0.00009 0.00000 0.01053 0.01081 2.22893 A41 1.89921 -0.00020 0.00000 0.00429 0.00272 1.90193 A42 1.98778 0.00012 0.00000 0.00856 0.00886 1.99664 A43 1.91923 0.00025 0.00000 0.00375 0.00369 1.92291 A44 1.92006 -0.00032 0.00000 -0.00442 -0.00342 1.91665 A45 1.91587 -0.00028 0.00000 -0.00280 -0.00187 1.91400 A46 1.91767 -0.00046 0.00000 -0.00352 -0.00291 1.91476 A47 1.92288 -0.00014 0.00000 -0.00940 -0.00874 1.91414 A48 1.86753 0.00096 0.00000 0.01656 0.01337 1.88090 A49 1.86273 -0.00013 0.00000 0.01022 0.00688 1.86961 A50 1.86150 -0.00038 0.00000 0.01254 0.00775 1.86925 D1 -2.98976 -0.00004 0.00000 -0.01766 -0.01802 -3.00778 D2 0.59099 0.00005 0.00000 0.02769 0.02705 0.61804 D3 -1.12374 -0.00069 0.00000 -0.03759 -0.03769 -1.16143 D4 -0.08565 0.00012 0.00000 -0.01300 -0.01311 -0.09876 D5 -2.78809 0.00020 0.00000 0.03235 0.03196 -2.75613 D6 1.78037 -0.00054 0.00000 -0.03293 -0.03278 1.74758 D7 0.00448 0.00011 0.00000 0.01036 0.01029 0.01477 D8 2.90084 0.00017 0.00000 0.01662 0.01683 2.91768 D9 -2.90092 -0.00003 0.00000 0.00513 0.00483 -2.89609 D10 -0.00455 0.00003 0.00000 0.01138 0.01137 0.00682 D11 -2.72654 0.00007 0.00000 -0.11637 -0.11600 -2.84254 D12 1.56091 -0.00002 0.00000 -0.12092 -0.12082 1.44009 D13 -0.54709 0.00014 0.00000 -0.10741 -0.10732 -0.65441 D14 0.83871 0.00013 0.00000 -0.07365 -0.07360 0.76511 D15 -1.15702 0.00004 0.00000 -0.07821 -0.07842 -1.23544 D16 3.01816 0.00021 0.00000 -0.06470 -0.06492 2.95324 D17 -0.95086 0.00003 0.00000 -0.07481 -0.07500 -1.02586 D18 -2.94659 -0.00006 0.00000 -0.07936 -0.07983 -3.02641 D19 1.22859 0.00011 0.00000 -0.06585 -0.06632 1.16227 D20 0.95871 0.00008 0.00000 0.02638 0.02682 0.98553 D21 -1.29259 0.00022 0.00000 0.03485 0.03483 -1.25776 D22 2.98942 0.00020 0.00000 0.03087 0.03035 3.01977 D23 3.08954 -0.00007 0.00000 0.02473 0.02525 3.11480 D24 0.83824 0.00007 0.00000 0.03319 0.03326 0.87151 D25 -1.16293 0.00005 0.00000 0.02921 0.02878 -1.13414 D26 -1.15831 0.00011 0.00000 0.03159 0.03208 -1.12623 D27 2.87358 0.00026 0.00000 0.04006 0.04009 2.91367 D28 0.87241 0.00023 0.00000 0.03608 0.03561 0.90802 D29 3.00926 -0.00002 0.00000 -0.03154 -0.03119 2.97807 D30 0.11403 -0.00007 0.00000 -0.03832 -0.03825 0.07578 D31 -0.61091 -0.00013 0.00000 0.02332 0.02398 -0.58693 D32 2.77705 -0.00018 0.00000 0.01654 0.01692 2.79397 D33 1.15120 0.00033 0.00000 -0.03061 -0.03055 1.12065 D34 -1.74403 0.00028 0.00000 -0.03739 -0.03761 -1.78164 D35 0.59123 0.00017 0.00000 -0.10318 -0.10313 0.48809 D36 2.77484 0.00030 0.00000 -0.11357 -0.11385 2.66099 D37 -1.51261 0.00023 0.00000 -0.11583 -0.11584 -1.62845 D38 -3.01369 0.00010 0.00000 -0.04955 -0.04928 -3.06296 D39 -0.83008 0.00023 0.00000 -0.05994 -0.05999 -0.89007 D40 1.16566 0.00016 0.00000 -0.06221 -0.06199 1.10368 D41 -1.21471 0.00006 0.00000 -0.06525 -0.06482 -1.27953 D42 0.96891 0.00019 0.00000 -0.07564 -0.07554 0.89337 D43 2.96465 0.00011 0.00000 -0.07790 -0.07753 2.88711 D44 -1.01145 -0.00017 0.00000 0.02287 0.02233 -0.98912 D45 1.23506 -0.00026 0.00000 0.02573 0.02584 1.26090 D46 -3.04601 -0.00018 0.00000 0.02926 0.02999 -3.01602 D47 -3.13521 -0.00008 0.00000 0.02121 0.02061 -3.11461 D48 -0.88870 -0.00018 0.00000 0.02407 0.02412 -0.86458 D49 1.11341 -0.00010 0.00000 0.02760 0.02827 1.14168 D50 1.10509 -0.00001 0.00000 0.02891 0.02808 1.13317 D51 -2.93158 -0.00010 0.00000 0.03177 0.03159 -2.89999 D52 -0.92946 -0.00002 0.00000 0.03530 0.03574 -0.89373 D53 -0.02714 0.00006 0.00000 0.13410 0.13402 0.10688 D54 -2.19275 0.00006 0.00000 0.15212 0.15238 -2.04037 D55 2.05690 0.00013 0.00000 0.15435 0.15422 2.21112 D56 2.12937 0.00011 0.00000 0.15107 0.15072 2.28009 D57 -0.03625 0.00011 0.00000 0.16909 0.16909 0.13285 D58 -2.06978 0.00017 0.00000 0.17132 0.17093 -1.89885 D59 -2.12146 0.00017 0.00000 0.15689 0.15695 -1.96452 D60 1.99610 0.00017 0.00000 0.17491 0.17531 2.17142 D61 -0.03743 0.00023 0.00000 0.17714 0.17715 0.13972 D62 0.02679 -0.00031 0.00000 -0.01751 -0.01750 0.00928 D63 -1.75425 0.00034 0.00000 0.00788 0.00798 -1.74627 D64 2.04079 0.00030 0.00000 -0.03272 -0.03249 2.00829 D65 1.78651 -0.00081 0.00000 -0.01332 -0.01341 1.77310 D66 0.00547 -0.00016 0.00000 0.01208 0.01208 0.01755 D67 -2.48267 -0.00021 0.00000 -0.02852 -0.02840 -2.51107 D68 -1.97769 -0.00116 0.00000 -0.02495 -0.02517 -2.00286 D69 2.52445 -0.00051 0.00000 0.00045 0.00032 2.52477 D70 0.03631 -0.00056 0.00000 -0.04015 -0.04016 -0.00385 D71 -1.88914 0.00017 0.00000 -0.07364 -0.07301 -1.96215 D72 0.11325 0.00016 0.00000 -0.05984 -0.05983 0.05342 D73 2.72508 -0.00013 0.00000 -0.07481 -0.07489 2.65018 D74 1.84383 0.00074 0.00000 0.10453 0.10388 1.94770 D75 -0.17090 0.00072 0.00000 0.12372 0.12364 -0.04727 D76 -2.75344 0.00067 0.00000 0.08794 0.08792 -2.66552 D77 -2.29671 0.00005 0.00000 0.13004 0.13057 -2.16615 D78 1.87113 0.00024 0.00000 0.13048 0.13004 2.00118 D79 -0.21633 0.00010 0.00000 0.13397 0.13430 -0.08203 D80 2.32114 -0.00045 0.00000 -0.15500 -0.15563 2.16551 D81 -1.84606 -0.00041 0.00000 -0.15819 -0.15783 -2.00389 D82 0.23805 -0.00047 0.00000 -0.15783 -0.15834 0.07971 Item Value Threshold Converged? Maximum Force 0.002847 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.375184 0.001800 NO RMS Displacement 0.065523 0.001200 NO Predicted change in Energy=-1.238515D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572375 1.565672 -0.056699 2 6 0 -2.528795 2.179470 0.739692 3 6 0 -2.420105 -0.551049 0.722781 4 6 0 -1.510670 0.159536 -0.058071 5 1 0 -1.039317 2.131712 -0.818121 6 1 0 -2.679310 3.255304 0.662549 7 1 0 -2.483581 -1.632737 0.612594 8 1 0 -0.924733 -0.355490 -0.817071 9 6 0 -2.887435 1.562500 2.079256 10 1 0 -3.839267 1.968742 2.436331 11 1 0 -2.126929 1.897240 2.798424 12 6 0 -2.906278 0.003805 2.042688 13 1 0 -3.905326 -0.393790 2.251049 14 1 0 -2.262592 -0.390494 2.841145 15 6 0 -4.423542 1.480039 -0.345366 16 6 0 -4.389449 0.083434 -0.378278 17 6 0 -6.118062 0.707337 0.948068 18 1 0 -4.172364 2.156606 -1.145281 19 1 0 -4.094074 -0.549167 -1.198380 20 1 0 -7.180289 0.683626 0.668060 21 1 0 -6.013953 0.685230 2.040665 22 8 0 -5.509187 1.885502 0.431688 23 8 0 -5.447406 -0.413430 0.379705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387705 0.000000 3 C 2.409718 2.732733 0.000000 4 C 1.407491 2.398570 1.393460 0.000000 5 H 1.088263 2.155831 3.387943 2.165486 0.000000 6 H 2.144173 1.089048 3.815643 3.386561 2.478794 7 H 3.392355 3.814593 1.089137 2.146762 4.278309 8 H 2.165288 3.379726 2.155348 1.088418 2.489841 9 C 2.508325 1.517796 2.554508 2.903784 3.483437 10 H 3.393591 2.154142 3.361491 3.862335 4.296247 11 H 2.927319 2.116490 3.223098 3.399846 3.783817 12 C 2.937031 2.563944 1.512078 2.526887 4.024644 13 H 3.822022 3.286442 2.136870 3.372326 4.900201 14 H 3.563774 3.330418 2.130271 3.045221 4.609572 15 C 2.867022 2.292733 3.046312 3.211089 3.478672 16 C 3.199429 3.017491 2.343761 2.897532 3.951239 17 C 4.733874 3.885027 3.912695 4.747680 5.562546 18 H 2.879958 2.500993 3.727125 3.500705 3.150180 19 H 3.483525 3.694818 2.548143 2.911450 4.082065 20 H 5.722934 4.886621 4.918004 5.739905 6.482069 21 H 4.990163 4.008941 4.022555 4.996059 5.917091 22 O 3.979862 3.010651 3.945116 4.382575 4.647836 23 O 4.373003 3.920588 3.049786 4.002228 5.229129 6 7 8 9 10 6 H 0.000000 7 H 4.892213 0.000000 8 H 4.278510 2.470893 0.000000 9 C 2.217196 3.538890 3.989937 0.000000 10 H 2.479323 4.258468 4.947847 1.094769 0.000000 11 H 2.590642 4.167229 4.426271 1.098919 1.751664 12 C 3.539568 2.214071 3.497690 1.559239 2.210521 13 H 4.164412 2.498176 4.277705 2.211942 2.370706 14 H 4.267526 2.560946 3.895335 2.187485 2.866318 15 C 2.685108 3.790845 3.979113 2.871449 2.884103 16 C 3.750820 2.749436 3.519865 3.237770 3.432070 17 C 4.289367 4.335659 5.587127 3.528150 2.999829 18 H 2.589324 4.505689 4.118914 3.521597 3.601971 19 H 4.465267 2.654700 3.198067 4.081423 4.428986 20 H 5.183856 5.237144 6.512861 4.603530 3.992584 21 H 4.429935 4.458238 5.928736 3.247492 2.556015 22 O 3.152437 4.643815 5.253443 3.113261 2.610393 23 O 4.604559 3.213285 4.678697 3.653249 3.534199 11 12 13 14 15 11 H 0.000000 12 C 2.182572 0.000000 13 H 2.951463 1.095260 0.000000 14 H 2.292151 1.098789 1.745509 0.000000 15 C 3.915598 3.191263 3.243632 4.280474 0.000000 16 C 4.301200 2.840284 2.715783 3.887520 1.397408 17 C 4.557284 3.465359 2.794001 4.433242 2.267473 18 H 4.450156 4.049775 4.255689 5.101622 1.077357 19 H 5.082225 3.495877 3.458081 4.438160 2.225727 20 H 5.616739 4.540807 3.793686 5.482680 3.043182 21 H 4.141512 3.181507 2.377993 3.983800 2.975613 22 O 4.128105 3.593222 3.328305 4.639615 1.395291 23 O 4.713276 3.065441 2.424938 4.025203 2.271398 16 17 18 19 20 16 C 0.000000 17 C 2.266396 0.000000 18 H 2.221140 3.204408 0.000000 19 H 1.077032 3.206645 2.707426 0.000000 20 H 3.040369 1.098768 3.808607 3.811575 0.000000 21 H 2.975308 1.097769 3.963162 3.962459 1.801217 22 O 2.270970 1.423183 2.085048 3.253810 2.071945 23 O 1.393085 1.424407 3.249062 2.083335 2.071126 21 22 23 21 H 0.000000 22 O 2.069842 0.000000 23 O 2.070463 2.300349 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 -2.099975 -0.719008 -0.735888 2 6 0 -1.185061 -1.359310 0.087927 3 6 0 -1.211283 1.373192 0.063906 4 6 0 -2.119412 0.688339 -0.741085 5 1 0 -2.628252 -1.270606 -1.511116 6 1 0 -1.064784 -2.439345 0.016639 7 1 0 -1.112330 2.452235 -0.046070 8 1 0 -2.668164 1.218908 -1.516986 9 6 0 -0.845709 -0.750236 1.436102 10 1 0 0.083143 -1.183962 1.820335 11 1 0 -1.635744 -1.060378 2.134156 12 6 0 -0.779105 0.807107 1.397754 13 1 0 0.225197 1.175094 1.633459 14 1 0 -1.432769 1.222362 2.177256 15 6 0 0.759440 -0.719455 -0.944606 16 6 0 0.768188 0.677463 -0.980542 17 6 0 2.439510 0.005174 0.394690 18 1 0 0.510567 -1.390060 -1.750242 19 1 0 0.514990 1.316713 -1.809547 20 1 0 3.509390 -0.003583 0.144549 21 1 0 2.305571 0.032934 1.483904 22 8 0 1.810260 -1.155431 -0.136807 23 8 0 1.818944 1.144192 -0.193927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9101633 1.0057072 0.9408883 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2681797241 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999221 0.039082 0.001348 -0.005251 Ang= 4.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488250573 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0094 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 0.000337745 -0.000778762 0.000362992 2 6 -0.000792349 -0.000519831 0.000529363 3 6 0.003077531 0.003392923 -0.004134507 4 6 -0.003331316 -0.002700139 0.002811669 5 1 -0.000266199 -0.000027982 -0.000160234 6 1 0.000444592 0.000006542 0.000061399 7 1 0.000261246 0.000085229 0.000081918 8 1 -0.000230074 0.000014831 -0.000070596 9 6 0.000797514 -0.000570096 -0.000915089 10 1 -0.000779601 -0.000249236 -0.000325311 11 1 -0.000465913 0.000015058 0.000472879 12 6 -0.000813502 0.000795750 0.000198183 13 1 -0.000323549 -0.000155220 0.000516863 14 1 0.000489766 0.000499323 -0.000050756 15 6 0.000508926 -0.006420716 0.001613814 16 6 -0.000793576 0.006127504 0.000706202 17 6 0.000003411 0.000294099 0.001131801 18 1 -0.000593049 -0.000425471 -0.000448919 19 1 0.000241101 0.000410252 -0.000256678 20 1 -0.000386097 0.000040449 0.000220299 21 1 -0.000245631 -0.000008409 0.000253016 22 8 0.001308161 -0.000406750 -0.001364210 23 8 0.001550861 0.000580652 -0.001234099 ------------------------------------------------------------------- Cartesian Forces: Max 0.006420716 RMS 0.001549018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006247899 RMS 0.000782756 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03815 0.00105 0.00156 0.00457 0.00806 Eigenvalues --- 0.01419 0.01588 0.01772 0.01898 0.02186 Eigenvalues --- 0.02456 0.02804 0.03274 0.03350 0.03480 Eigenvalues --- 0.03730 0.03971 0.04054 0.04277 0.04392 Eigenvalues --- 0.04677 0.05438 0.05532 0.06184 0.06766 Eigenvalues --- 0.06970 0.07743 0.07920 0.08755 0.09224 Eigenvalues --- 0.09688 0.09841 0.10854 0.11060 0.11188 Eigenvalues --- 0.11798 0.12039 0.14903 0.17573 0.19261 Eigenvalues --- 0.22549 0.22784 0.24045 0.24171 0.26056 Eigenvalues --- 0.28148 0.28719 0.31886 0.32718 0.33239 Eigenvalues --- 0.33569 0.33933 0.34286 0.34457 0.34563 Eigenvalues --- 0.34800 0.34865 0.35156 0.35397 0.35669 Eigenvalues --- 0.36470 0.39935 0.55126 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 -0.62149 -0.54352 -0.15486 0.13274 0.12854 R17 D32 D5 D73 D31 1 0.11877 -0.11870 0.11713 -0.11562 -0.11397 RFO step: Lambda0=1.502744393D-06 Lambda=-7.00240386D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02902747 RMS(Int)= 0.00068745 Iteration 2 RMS(Cart)= 0.00079314 RMS(Int)= 0.00016256 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00016256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62238 -0.00035 0.00000 -0.00174 -0.00175 2.62063 R2 2.65977 -0.00076 0.00000 0.00047 0.00052 2.66030 R3 2.05652 -0.00003 0.00000 0.00000 0.00000 2.05652 R4 2.05800 -0.00006 0.00000 0.00008 0.00008 2.05808 R5 2.86822 -0.00095 0.00000 -0.00531 -0.00534 2.86288 R6 4.33264 -0.00085 0.00000 0.03499 0.03494 4.36758 R7 2.63326 -0.00530 0.00000 -0.01912 -0.01906 2.61420 R8 2.05817 -0.00011 0.00000 0.00007 0.00007 2.05824 R9 2.85741 0.00076 0.00000 0.00648 0.00648 2.86389 R10 4.42907 -0.00064 0.00000 -0.04905 -0.04901 4.38006 R11 2.05681 -0.00008 0.00000 -0.00018 -0.00018 2.05663 R12 2.06881 0.00048 0.00000 0.00148 0.00148 2.07029 R13 2.07666 -0.00001 0.00000 -0.00012 -0.00012 2.07654 R14 2.94653 -0.00151 0.00000 -0.00340 -0.00344 2.94309 R15 2.06974 0.00045 0.00000 0.00044 0.00044 2.07018 R16 2.07641 0.00007 0.00000 0.00011 0.00011 2.07652 R17 2.64072 -0.00625 0.00000 -0.01870 -0.01866 2.62206 R18 2.03591 -0.00007 0.00000 0.00006 0.00006 2.03597 R19 2.63672 -0.00111 0.00000 -0.00407 -0.00405 2.63267 R20 2.03530 0.00002 0.00000 0.00079 0.00079 2.03608 R21 2.63255 -0.00103 0.00000 -0.00047 -0.00045 2.63209 R22 2.07637 0.00032 0.00000 0.00082 0.00082 2.07719 R23 2.07448 0.00023 0.00000 0.00040 0.00040 2.07488 R24 2.68943 -0.00039 0.00000 0.00224 0.00220 2.69163 R25 2.69174 0.00014 0.00000 0.00072 0.00068 2.69242 A1 2.06310 -0.00032 0.00000 0.00373 0.00352 2.06662 A2 2.10489 0.00010 0.00000 -0.00514 -0.00507 2.09983 A3 2.09148 0.00014 0.00000 -0.00080 -0.00070 2.09078 A4 2.08466 -0.00005 0.00000 -0.00471 -0.00474 2.07992 A5 2.08238 0.00024 0.00000 0.01354 0.01309 2.09546 A6 1.73457 -0.00013 0.00000 -0.00551 -0.00530 1.72927 A7 2.01686 -0.00007 0.00000 0.00109 0.00132 2.01818 A8 1.72503 0.00035 0.00000 0.01302 0.01303 1.73806 A9 1.66936 -0.00047 0.00000 -0.02872 -0.02877 1.64059 A10 2.08036 -0.00058 0.00000 -0.00019 -0.00024 2.08012 A11 2.10816 0.00079 0.00000 -0.00473 -0.00520 2.10296 A12 1.71842 0.00047 0.00000 0.00943 0.00963 1.72804 A13 2.01974 -0.00016 0.00000 -0.00513 -0.00499 2.01475 A14 1.74402 0.00041 0.00000 -0.00221 -0.00218 1.74184 A15 1.61139 -0.00094 0.00000 0.01705 0.01694 1.62832 A16 2.07179 0.00027 0.00000 -0.00380 -0.00392 2.06787 A17 2.09095 -0.00010 0.00000 -0.00080 -0.00072 2.09023 A18 2.09534 -0.00020 0.00000 0.00385 0.00390 2.09924 A19 1.92033 0.00014 0.00000 -0.00649 -0.00620 1.91414 A20 1.86527 0.00044 0.00000 0.01099 0.01131 1.87659 A21 1.96981 -0.00049 0.00000 -0.00148 -0.00248 1.96732 A22 1.84960 -0.00004 0.00000 -0.00340 -0.00353 1.84608 A23 1.94775 0.00007 0.00000 -0.00051 -0.00027 1.94748 A24 1.90521 -0.00007 0.00000 0.00140 0.00169 1.90690 A25 1.96428 -0.00027 0.00000 0.00339 0.00244 1.96672 A26 1.90301 0.00023 0.00000 0.00529 0.00563 1.90864 A27 1.89050 0.00022 0.00000 -0.00851 -0.00827 1.88223 A28 1.94921 0.00000 0.00000 -0.00017 0.00001 1.94922 A29 1.91198 -0.00019 0.00000 -0.00490 -0.00456 1.90742 A30 1.83988 0.00004 0.00000 0.00466 0.00453 1.84441 A31 1.87116 0.00035 0.00000 -0.00534 -0.00550 1.86566 A32 1.53793 0.00062 0.00000 0.00694 0.00701 1.54493 A33 1.86586 -0.00119 0.00000 -0.00798 -0.00792 1.85794 A34 2.21987 -0.00082 0.00000 -0.00261 -0.00254 2.21733 A35 1.89919 0.00101 0.00000 0.00472 0.00469 1.90389 A36 1.99589 -0.00024 0.00000 0.00103 0.00101 1.99690 A37 1.85458 0.00039 0.00000 0.00862 0.00855 1.86314 A38 1.53906 0.00004 0.00000 0.00777 0.00791 1.54697 A39 1.86079 -0.00075 0.00000 -0.00351 -0.00350 1.85729 A40 2.22893 -0.00049 0.00000 -0.01196 -0.01196 2.21698 A41 1.90193 0.00048 0.00000 0.00141 0.00138 1.90331 A42 1.99664 0.00011 0.00000 0.00204 0.00196 1.99860 A43 1.92291 -0.00032 0.00000 -0.00230 -0.00231 1.92061 A44 1.91665 0.00038 0.00000 -0.00010 -0.00007 1.91658 A45 1.91400 0.00047 0.00000 0.00233 0.00236 1.91636 A46 1.91476 0.00066 0.00000 0.00197 0.00195 1.91672 A47 1.91414 0.00068 0.00000 0.00268 0.00267 1.91682 A48 1.88090 -0.00190 0.00000 -0.00460 -0.00463 1.87627 A49 1.86961 0.00011 0.00000 -0.00151 -0.00147 1.86814 A50 1.86925 0.00026 0.00000 -0.00075 -0.00073 1.86851 D1 -3.00778 0.00030 0.00000 0.01055 0.01041 -2.99737 D2 0.61804 0.00006 0.00000 -0.01237 -0.01263 0.60541 D3 -1.16143 0.00062 0.00000 0.02106 0.02105 -1.14038 D4 -0.09876 -0.00009 0.00000 -0.00022 -0.00027 -0.09903 D5 -2.75613 -0.00033 0.00000 -0.02314 -0.02331 -2.77944 D6 1.74758 0.00024 0.00000 0.01028 0.01038 1.75796 D7 0.01477 -0.00011 0.00000 -0.01235 -0.01241 0.00236 D8 2.91768 -0.00027 0.00000 -0.01535 -0.01527 2.90241 D9 -2.89609 0.00028 0.00000 -0.00106 -0.00119 -2.89727 D10 0.00682 0.00012 0.00000 -0.00406 -0.00404 0.00277 D11 -2.84254 0.00059 0.00000 0.07359 0.07377 -2.76877 D12 1.44009 0.00033 0.00000 0.07490 0.07496 1.51506 D13 -0.65441 0.00042 0.00000 0.06678 0.06682 -0.58758 D14 0.76511 0.00035 0.00000 0.05328 0.05330 0.81841 D15 -1.23544 0.00010 0.00000 0.05459 0.05449 -1.18095 D16 2.95324 0.00019 0.00000 0.04646 0.04635 2.99959 D17 -1.02586 0.00021 0.00000 0.05308 0.05303 -0.97283 D18 -3.02641 -0.00005 0.00000 0.05439 0.05423 -2.97219 D19 1.16227 0.00004 0.00000 0.04626 0.04609 1.20836 D20 0.98553 -0.00051 0.00000 -0.00214 -0.00208 0.98345 D21 -1.25776 0.00007 0.00000 -0.00083 -0.00082 -1.25858 D22 3.01977 0.00025 0.00000 -0.00330 -0.00325 3.01653 D23 3.11480 -0.00050 0.00000 -0.00489 -0.00481 3.10998 D24 0.87151 0.00008 0.00000 -0.00358 -0.00355 0.86795 D25 -1.13414 0.00026 0.00000 -0.00604 -0.00598 -1.14013 D26 -1.12623 -0.00061 0.00000 -0.00774 -0.00761 -1.13384 D27 2.91367 -0.00003 0.00000 -0.00643 -0.00635 2.90732 D28 0.90802 0.00015 0.00000 -0.00889 -0.00878 0.89924 D29 2.97807 0.00010 0.00000 0.01789 0.01811 2.99617 D30 0.07578 0.00025 0.00000 0.02155 0.02163 0.09741 D31 -0.58693 0.00016 0.00000 -0.01033 -0.01010 -0.59703 D32 2.79397 0.00030 0.00000 -0.00667 -0.00657 2.78740 D33 1.12065 -0.00049 0.00000 0.01468 0.01474 1.13539 D34 -1.78164 -0.00034 0.00000 0.01834 0.01827 -1.76337 D35 0.48809 0.00011 0.00000 0.06309 0.06319 0.55129 D36 2.66099 0.00009 0.00000 0.06918 0.06915 2.73014 D37 -1.62845 0.00037 0.00000 0.07292 0.07301 -1.55544 D38 -3.06296 0.00005 0.00000 0.03694 0.03710 -3.02587 D39 -0.89007 0.00004 0.00000 0.04303 0.04305 -0.84702 D40 1.10368 0.00031 0.00000 0.04677 0.04691 1.15059 D41 -1.27953 0.00001 0.00000 0.04228 0.04236 -1.23717 D42 0.89337 -0.00001 0.00000 0.04836 0.04831 0.94168 D43 2.88711 0.00027 0.00000 0.05211 0.05218 2.93929 D44 -0.98912 -0.00012 0.00000 0.00055 0.00049 -0.98863 D45 1.26090 -0.00055 0.00000 -0.00773 -0.00766 1.25324 D46 -3.01602 -0.00051 0.00000 -0.00351 -0.00350 -3.01952 D47 -3.11461 0.00024 0.00000 -0.00143 -0.00151 -3.11612 D48 -0.86458 -0.00019 0.00000 -0.00971 -0.00966 -0.87425 D49 1.14168 -0.00015 0.00000 -0.00549 -0.00550 1.13618 D50 1.13317 0.00056 0.00000 0.00044 0.00020 1.13338 D51 -2.89999 0.00012 0.00000 -0.00784 -0.00795 -2.90794 D52 -0.89373 0.00017 0.00000 -0.00362 -0.00378 -0.89751 D53 0.10688 0.00000 0.00000 -0.08284 -0.08278 0.02410 D54 -2.04037 -0.00010 0.00000 -0.09219 -0.09203 -2.13240 D55 2.21112 -0.00003 0.00000 -0.09478 -0.09478 2.11634 D56 2.28009 -0.00014 0.00000 -0.09302 -0.09311 2.18698 D57 0.13285 -0.00024 0.00000 -0.10237 -0.10236 0.03048 D58 -1.89885 -0.00017 0.00000 -0.10496 -0.10511 -2.00396 D59 -1.96452 -0.00019 0.00000 -0.09663 -0.09655 -2.06107 D60 2.17142 -0.00029 0.00000 -0.10597 -0.10580 2.06561 D61 0.13972 -0.00023 0.00000 -0.10856 -0.10855 0.03117 D62 0.00928 -0.00034 0.00000 -0.00681 -0.00682 0.00247 D63 -1.74627 -0.00050 0.00000 -0.01919 -0.01915 -1.76542 D64 2.00829 -0.00078 0.00000 -0.00581 -0.00582 2.00247 D65 1.77310 0.00040 0.00000 -0.00319 -0.00320 1.76991 D66 0.01755 0.00024 0.00000 -0.01557 -0.01553 0.00202 D67 -2.51107 -0.00004 0.00000 -0.00219 -0.00220 -2.51328 D68 -2.00286 0.00036 0.00000 0.00294 0.00298 -1.99988 D69 2.52477 0.00020 0.00000 -0.00943 -0.00935 2.51541 D70 -0.00385 -0.00008 0.00000 0.00395 0.00397 0.00012 D71 -1.96215 0.00005 0.00000 0.00976 0.00991 -1.95224 D72 0.05342 0.00034 0.00000 0.00172 0.00168 0.05510 D73 2.65018 -0.00001 0.00000 0.00528 0.00534 2.65553 D74 1.94770 0.00010 0.00000 0.00089 0.00079 1.94850 D75 -0.04727 -0.00021 0.00000 -0.00802 -0.00802 -0.05529 D76 -2.66552 -0.00018 0.00000 0.00883 0.00887 -2.65665 D77 -2.16615 0.00002 0.00000 -0.00629 -0.00628 -2.17242 D78 2.00118 -0.00025 0.00000 -0.00463 -0.00462 1.99655 D79 -0.08203 -0.00033 0.00000 -0.00627 -0.00622 -0.08825 D80 2.16551 -0.00010 0.00000 0.00718 0.00716 2.17267 D81 -2.00389 0.00024 0.00000 0.00751 0.00750 -1.99639 D82 0.07971 0.00030 0.00000 0.00869 0.00864 0.08835 Item Value Threshold Converged? Maximum Force 0.006248 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.168414 0.001800 NO RMS Displacement 0.029029 0.001200 NO Predicted change in Energy=-4.043047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.561235 1.556041 -0.044367 2 6 0 -2.513031 2.178466 0.749246 3 6 0 -2.435697 -0.547311 0.706682 4 6 0 -1.521868 0.148959 -0.063935 5 1 0 -1.020303 2.122670 -0.799777 6 1 0 -2.645832 3.256661 0.671951 7 1 0 -2.507775 -1.628608 0.597581 8 1 0 -0.948388 -0.364798 -0.833105 9 6 0 -2.919893 1.561133 2.071552 10 1 0 -3.902802 1.942297 2.369609 11 1 0 -2.216050 1.920672 2.834978 12 6 0 -2.894165 0.004212 2.041742 13 1 0 -3.871405 -0.421637 2.294253 14 1 0 -2.202389 -0.362185 2.812885 15 6 0 -4.420689 1.475991 -0.350355 16 6 0 -4.383523 0.089202 -0.376439 17 6 0 -6.104608 0.712774 0.958945 18 1 0 -4.170289 2.147232 -1.155027 19 1 0 -4.096625 -0.536644 -1.205236 20 1 0 -7.170463 0.689221 0.691293 21 1 0 -5.990338 0.695358 2.050826 22 8 0 -5.499570 1.888176 0.428733 23 8 0 -5.438100 -0.408283 0.385394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386777 0.000000 3 C 2.398510 2.727205 0.000000 4 C 1.407768 2.400534 1.383375 0.000000 5 H 1.088265 2.151935 3.376619 2.165309 0.000000 6 H 2.140460 1.089089 3.809929 3.385651 2.468657 7 H 3.383789 3.810097 1.089175 2.137607 4.270512 8 H 2.165020 3.379368 2.148567 1.088323 2.488730 9 C 2.514575 1.514969 2.557899 2.917021 3.488309 10 H 3.385175 2.147747 3.334047 3.847992 4.287930 11 H 2.975293 2.122483 3.266318 3.467643 3.831718 12 C 2.921768 2.557965 1.515505 2.517543 4.009171 13 H 3.836306 3.315533 2.144162 3.377418 4.916839 14 H 3.500651 3.287858 2.127157 3.000078 4.541273 15 C 2.876893 2.311222 3.025106 3.200970 3.490387 16 C 3.197999 3.021743 2.317827 2.879288 3.952905 17 C 4.728633 3.884797 3.887461 4.729236 5.561571 18 H 2.896590 2.524625 3.706120 3.492521 3.170050 19 H 3.486424 3.701295 2.532632 2.898619 4.086576 20 H 5.723287 4.890080 4.893593 5.724411 6.488647 21 H 4.974692 3.998172 3.998302 4.973730 5.904609 22 O 3.980530 3.017683 3.923795 4.369177 4.650598 23 O 4.367305 3.921694 3.022743 3.981117 5.227551 6 7 8 9 10 6 H 0.000000 7 H 4.887785 0.000000 8 H 4.273344 2.464906 0.000000 9 C 2.215582 3.537920 4.004131 0.000000 10 H 2.487884 4.223453 4.930378 1.095552 0.000000 11 H 2.578423 4.205763 4.503906 1.098855 1.749906 12 C 3.537855 2.213820 3.490982 1.557419 2.209303 13 H 4.202828 2.488968 4.281077 2.210509 2.365344 14 H 4.228035 2.569953 3.855615 2.182553 2.898023 15 C 2.714040 3.767806 3.959599 2.850486 2.807819 16 C 3.761846 2.723604 3.494969 3.209588 3.347512 17 C 4.303121 4.306955 5.564099 3.478508 2.889576 18 H 2.625386 4.482472 4.098117 3.509674 3.540707 19 H 4.474125 2.639504 3.174808 4.064813 4.354565 20 H 5.202346 5.207858 6.492223 4.553317 3.881308 21 H 4.432526 4.431816 5.904426 3.190240 2.452404 22 O 3.174228 4.620295 5.232722 3.075800 2.513881 23 O 4.616350 3.181356 4.652327 3.614291 3.437946 11 12 13 14 15 11 H 0.000000 12 C 2.182174 0.000000 13 H 2.918733 1.095494 0.000000 14 H 2.283005 1.098846 1.748751 0.000000 15 C 3.899298 3.196644 3.301008 4.278531 0.000000 16 C 4.285490 2.841304 2.766915 3.890101 1.387532 17 C 4.483236 3.461423 2.838508 4.451959 2.265469 18 H 4.448654 4.054671 4.311143 5.090592 1.077387 19 H 5.089037 3.504468 3.508614 4.445657 2.210552 20 H 5.536973 4.536483 3.832398 5.503487 3.043895 21 H 4.044941 3.172389 2.407658 4.005957 2.973021 22 O 4.070943 3.597117 3.386197 4.649700 1.393147 23 O 4.669701 3.063535 2.469505 4.045327 2.264275 16 17 18 19 20 16 C 0.000000 17 C 2.265884 0.000000 18 H 2.210691 3.204394 0.000000 19 H 1.077449 3.205733 2.685356 0.000000 20 H 3.044194 1.099200 3.812577 3.814191 0.000000 21 H 2.973365 1.097982 3.962072 3.963070 1.800295 22 O 2.264989 1.424348 2.083841 3.243126 2.073238 23 O 1.392845 1.424767 3.242052 2.084740 2.073444 21 22 23 21 H 0.000000 22 O 2.072403 0.000000 23 O 2.072837 2.297691 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 -2.110134 -0.699451 -0.731278 2 6 0 -1.194984 -1.363243 0.071859 3 6 0 -1.197394 1.363940 0.082462 4 6 0 -2.110883 0.708295 -0.723389 5 1 0 -2.647825 -1.236104 -1.510516 6 1 0 -1.089614 -2.442975 -0.024008 7 1 0 -1.093437 2.444763 -0.003079 8 1 0 -2.651498 1.252578 -1.495360 9 6 0 -0.803586 -0.783282 1.415579 10 1 0 0.161155 -1.197140 1.728999 11 1 0 -1.535135 -1.138113 2.154778 12 6 0 -0.786398 0.774041 1.416574 13 1 0 0.195639 1.167782 1.700612 14 1 0 -1.486408 1.144249 2.178411 15 6 0 0.756993 -0.692296 -0.968029 16 6 0 0.758050 0.695236 -0.967011 17 6 0 2.428873 -0.001482 0.395768 18 1 0 0.507997 -1.340549 -1.791760 19 1 0 0.508303 1.344807 -1.789556 20 1 0 3.501126 -0.002100 0.153871 21 1 0 2.288793 -0.002234 1.484777 22 8 0 1.805190 -1.149189 -0.172171 23 8 0 1.807021 1.148500 -0.170626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9152500 1.0117994 0.9468082 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5261555868 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.010722 -0.001977 -0.000681 Ang= -1.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488608975 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0093 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 -0.000103965 0.000351357 -0.000045087 2 6 0.000535986 0.000063039 -0.000183244 3 6 -0.001428173 -0.001697229 0.002016827 4 6 0.001659299 0.001301881 -0.001376889 5 1 -0.000002527 0.000004827 -0.000029339 6 1 -0.000024757 0.000005754 0.000118869 7 1 -0.000129944 -0.000009142 -0.000047345 8 1 0.000022516 0.000017194 -0.000025762 9 6 -0.000150432 0.000092562 0.000040112 10 1 -0.000104946 -0.000002225 -0.000202373 11 1 -0.000153826 0.000117892 0.000083682 12 6 0.000025030 -0.000236401 -0.000250560 13 1 -0.000028836 0.000009091 0.000085955 14 1 0.000039893 -0.000105411 -0.000144873 15 6 -0.000043307 0.000882003 0.000105608 16 6 -0.000430928 -0.000553327 -0.000298048 17 6 0.000197007 0.000051978 0.000121214 18 1 -0.000017057 0.000068469 0.000039628 19 1 0.000033810 -0.000170595 0.000192047 20 1 -0.000004262 -0.000027439 0.000087011 21 1 0.000116943 -0.000017370 0.000098261 22 8 0.000017958 0.000025554 -0.000212398 23 8 -0.000025481 -0.000172463 -0.000173296 ------------------------------------------------------------------- Cartesian Forces: Max 0.002016827 RMS 0.000507337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002535761 RMS 0.000243672 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 12 13 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03812 0.00037 0.00222 0.00455 0.00740 Eigenvalues --- 0.01419 0.01573 0.01770 0.01924 0.02185 Eigenvalues --- 0.02436 0.02824 0.03257 0.03354 0.03495 Eigenvalues --- 0.03734 0.03973 0.04058 0.04283 0.04397 Eigenvalues --- 0.04684 0.05450 0.05535 0.06179 0.06766 Eigenvalues --- 0.06974 0.07754 0.07932 0.08756 0.09267 Eigenvalues --- 0.09688 0.09846 0.10854 0.11059 0.11187 Eigenvalues --- 0.11795 0.12039 0.14915 0.17585 0.19312 Eigenvalues --- 0.22562 0.22844 0.24143 0.24229 0.26059 Eigenvalues --- 0.28167 0.28814 0.31887 0.32719 0.33273 Eigenvalues --- 0.33569 0.33934 0.34293 0.34463 0.34565 Eigenvalues --- 0.34801 0.34865 0.35157 0.35398 0.35670 Eigenvalues --- 0.36532 0.39945 0.55187 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 0.61961 0.54835 0.15128 -0.13288 -0.12769 R17 D5 D32 D73 D31 1 -0.11979 -0.11848 0.11761 0.11674 0.11271 RFO step: Lambda0=2.633466209D-07 Lambda=-3.09948734D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04873563 RMS(Int)= 0.00162561 Iteration 2 RMS(Cart)= 0.00190406 RMS(Int)= 0.00036647 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00036647 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62063 0.00006 0.00000 -0.00161 -0.00151 2.61912 R2 2.66030 0.00025 0.00000 -0.00144 -0.00125 2.65905 R3 2.05652 0.00002 0.00000 0.00033 0.00033 2.05685 R4 2.05808 0.00000 0.00000 0.00023 0.00023 2.05831 R5 2.86288 0.00021 0.00000 -0.00053 -0.00053 2.86234 R6 4.36758 0.00005 0.00000 0.02241 0.02236 4.38994 R7 2.61420 0.00254 0.00000 0.03493 0.03502 2.64922 R8 2.05824 0.00002 0.00000 -0.00065 -0.00065 2.05760 R9 2.86389 -0.00033 0.00000 -0.00265 -0.00272 2.86117 R10 4.38006 0.00010 0.00000 -0.03220 -0.03220 4.34786 R11 2.05663 0.00002 0.00000 -0.00035 -0.00035 2.05629 R12 2.07029 0.00004 0.00000 0.00043 0.00043 2.07072 R13 2.07654 0.00000 0.00000 0.00006 0.00006 2.07660 R14 2.94309 0.00042 0.00000 0.00311 0.00300 2.94610 R15 2.07018 0.00004 0.00000 0.00013 0.00013 2.07031 R16 2.07652 -0.00004 0.00000 0.00015 0.00015 2.07667 R17 2.62206 0.00077 0.00000 0.01017 0.01026 2.63231 R18 2.03597 0.00001 0.00000 -0.00108 -0.00108 2.03489 R19 2.63267 -0.00018 0.00000 -0.00480 -0.00477 2.62790 R20 2.03608 -0.00004 0.00000 -0.00020 -0.00020 2.03589 R21 2.63209 -0.00014 0.00000 0.00218 0.00225 2.63435 R22 2.07719 -0.00002 0.00000 -0.00226 -0.00226 2.07492 R23 2.07488 0.00011 0.00000 0.00168 0.00168 2.07656 R24 2.69163 0.00015 0.00000 0.00340 0.00324 2.69486 R25 2.69242 0.00010 0.00000 -0.00230 -0.00243 2.68999 A1 2.06662 0.00006 0.00000 0.00356 0.00313 2.06975 A2 2.09983 -0.00003 0.00000 -0.00202 -0.00185 2.09798 A3 2.09078 -0.00002 0.00000 0.00068 0.00090 2.09168 A4 2.07992 -0.00010 0.00000 0.00233 0.00237 2.08229 A5 2.09546 0.00017 0.00000 0.01904 0.01821 2.11367 A6 1.72927 0.00032 0.00000 -0.00200 -0.00153 1.72774 A7 2.01818 -0.00004 0.00000 -0.00794 -0.00771 2.01047 A8 1.73806 0.00001 0.00000 0.00200 0.00182 1.73988 A9 1.64059 -0.00042 0.00000 -0.03045 -0.03056 1.61003 A10 2.08012 0.00017 0.00000 0.00177 0.00181 2.08193 A11 2.10296 -0.00016 0.00000 -0.02039 -0.02109 2.08187 A12 1.72804 -0.00001 0.00000 0.00411 0.00458 1.73262 A13 2.01475 0.00005 0.00000 0.00879 0.00916 2.02391 A14 1.74184 0.00001 0.00000 -0.00549 -0.00564 1.73620 A15 1.62832 -0.00016 0.00000 0.02382 0.02361 1.65194 A16 2.06787 -0.00024 0.00000 -0.00397 -0.00440 2.06347 A17 2.09023 0.00008 0.00000 0.00381 0.00404 2.09427 A18 2.09924 0.00015 0.00000 0.00158 0.00178 2.10101 A19 1.91414 -0.00010 0.00000 -0.01474 -0.01396 1.90018 A20 1.87659 -0.00012 0.00000 0.01250 0.01305 1.88964 A21 1.96732 0.00024 0.00000 0.00186 -0.00027 1.96705 A22 1.84608 0.00003 0.00000 -0.00524 -0.00551 1.84057 A23 1.94748 -0.00007 0.00000 0.00352 0.00406 1.95154 A24 1.90690 0.00000 0.00000 0.00217 0.00276 1.90965 A25 1.96672 0.00002 0.00000 0.00402 0.00182 1.96854 A26 1.90864 -0.00004 0.00000 0.00945 0.01012 1.91876 A27 1.88223 -0.00003 0.00000 -0.01215 -0.01142 1.87081 A28 1.94922 0.00001 0.00000 -0.00566 -0.00495 1.94427 A29 1.90742 0.00005 0.00000 0.00029 0.00082 1.90823 A30 1.84441 0.00000 0.00000 0.00367 0.00337 1.84778 A31 1.86566 0.00008 0.00000 -0.01027 -0.01056 1.85510 A32 1.54493 -0.00006 0.00000 -0.00704 -0.00683 1.53810 A33 1.85794 -0.00006 0.00000 -0.00111 -0.00097 1.85697 A34 2.21733 0.00011 0.00000 0.00885 0.00902 2.22635 A35 1.90389 -0.00014 0.00000 -0.00057 -0.00086 1.90303 A36 1.99690 0.00006 0.00000 0.00360 0.00352 2.00042 A37 1.86314 -0.00002 0.00000 0.01178 0.01150 1.87464 A38 1.54697 0.00011 0.00000 -0.00112 -0.00105 1.54592 A39 1.85729 -0.00027 0.00000 0.00452 0.00471 1.86201 A40 2.21698 0.00006 0.00000 -0.00016 0.00008 2.21705 A41 1.90331 0.00008 0.00000 -0.00267 -0.00299 1.90032 A42 1.99860 -0.00004 0.00000 -0.00646 -0.00647 1.99214 A43 1.92061 0.00001 0.00000 0.00048 0.00046 1.92107 A44 1.91658 -0.00002 0.00000 -0.00370 -0.00346 1.91312 A45 1.91636 -0.00008 0.00000 0.00113 0.00133 1.91769 A46 1.91672 -0.00004 0.00000 0.00084 0.00097 1.91768 A47 1.91682 -0.00006 0.00000 0.00101 0.00117 1.91799 A48 1.87627 0.00020 0.00000 0.00023 -0.00049 1.87578 A49 1.86814 -0.00001 0.00000 -0.00202 -0.00276 1.86537 A50 1.86851 -0.00014 0.00000 -0.00210 -0.00274 1.86577 D1 -2.99737 -0.00010 0.00000 0.00620 0.00606 -2.99131 D2 0.60541 -0.00016 0.00000 -0.02420 -0.02460 0.58081 D3 -1.14038 0.00009 0.00000 0.00809 0.00805 -1.13233 D4 -0.09903 -0.00007 0.00000 0.01650 0.01649 -0.08253 D5 -2.77944 -0.00013 0.00000 -0.01390 -0.01417 -2.79360 D6 1.75796 0.00012 0.00000 0.01839 0.01848 1.77645 D7 0.00236 0.00001 0.00000 -0.00980 -0.00978 -0.00741 D8 2.90241 0.00000 0.00000 -0.00310 -0.00299 2.89942 D9 -2.89727 -0.00002 0.00000 -0.01966 -0.01978 -2.91705 D10 0.00277 -0.00003 0.00000 -0.01296 -0.01299 -0.01021 D11 -2.76877 -0.00003 0.00000 0.09791 0.09808 -2.67068 D12 1.51506 0.00005 0.00000 0.10488 0.10481 1.61987 D13 -0.58758 -0.00002 0.00000 0.09265 0.09265 -0.49493 D14 0.81841 -0.00007 0.00000 0.06625 0.06640 0.88481 D15 -1.18095 0.00000 0.00000 0.07322 0.07313 -1.10782 D16 2.99959 -0.00007 0.00000 0.06099 0.06097 3.06056 D17 -0.97283 0.00013 0.00000 0.08088 0.08081 -0.89202 D18 -2.97219 0.00021 0.00000 0.08785 0.08753 -2.88465 D19 1.20836 0.00014 0.00000 0.07562 0.07538 1.28373 D20 0.98345 0.00017 0.00000 0.02221 0.02235 1.00580 D21 -1.25858 0.00006 0.00000 0.01751 0.01733 -1.24126 D22 3.01653 0.00002 0.00000 0.01607 0.01587 3.03240 D23 3.10998 0.00016 0.00000 0.02466 0.02492 3.13491 D24 0.86795 0.00005 0.00000 0.01995 0.01990 0.88785 D25 -1.14013 0.00001 0.00000 0.01852 0.01845 -1.12168 D26 -1.13384 0.00003 0.00000 0.00998 0.01066 -1.12318 D27 2.90732 -0.00008 0.00000 0.00528 0.00564 2.91295 D28 0.89924 -0.00012 0.00000 0.00384 0.00418 0.90342 D29 2.99617 -0.00006 0.00000 0.00176 0.00184 2.99801 D30 0.09741 -0.00004 0.00000 -0.00528 -0.00530 0.09211 D31 -0.59703 0.00011 0.00000 -0.02050 -0.02010 -0.61712 D32 2.78740 0.00013 0.00000 -0.02755 -0.02724 2.76016 D33 1.13539 -0.00012 0.00000 0.00513 0.00507 1.14046 D34 -1.76337 -0.00010 0.00000 -0.00191 -0.00207 -1.76543 D35 0.55129 -0.00014 0.00000 0.09034 0.09013 0.64142 D36 2.73014 -0.00015 0.00000 0.09299 0.09268 2.82282 D37 -1.55544 -0.00019 0.00000 0.09570 0.09568 -1.45976 D38 -3.02587 0.00006 0.00000 0.06749 0.06742 -2.95845 D39 -0.84702 0.00005 0.00000 0.07015 0.06997 -0.77704 D40 1.15059 0.00001 0.00000 0.07286 0.07297 1.22356 D41 -1.23717 0.00000 0.00000 0.07470 0.07475 -1.16242 D42 0.94168 -0.00001 0.00000 0.07735 0.07730 1.01898 D43 2.93929 -0.00005 0.00000 0.08006 0.08030 3.01959 D44 -0.98863 0.00014 0.00000 0.02322 0.02305 -0.96558 D45 1.25324 0.00023 0.00000 0.02509 0.02519 1.27843 D46 -3.01952 0.00019 0.00000 0.01847 0.01860 -3.00092 D47 -3.11612 -0.00004 0.00000 0.02172 0.02142 -3.09469 D48 -0.87425 0.00006 0.00000 0.02360 0.02357 -0.85068 D49 1.13618 0.00002 0.00000 0.01698 0.01698 1.15316 D50 1.13338 -0.00006 0.00000 0.00825 0.00761 1.14098 D51 -2.90794 0.00004 0.00000 0.01013 0.00975 -2.89819 D52 -0.89751 0.00000 0.00000 0.00351 0.00316 -0.89435 D53 0.02410 -0.00011 0.00000 -0.12128 -0.12137 -0.09727 D54 -2.13240 -0.00008 0.00000 -0.13246 -0.13232 -2.26472 D55 2.11634 -0.00011 0.00000 -0.13381 -0.13403 1.98231 D56 2.18698 -0.00012 0.00000 -0.13665 -0.13691 2.05008 D57 0.03048 -0.00008 0.00000 -0.14783 -0.14785 -0.11737 D58 -2.00396 -0.00011 0.00000 -0.14918 -0.14957 -2.15352 D59 -2.06107 -0.00012 0.00000 -0.13966 -0.13956 -2.20063 D60 2.06561 -0.00008 0.00000 -0.15084 -0.15051 1.91511 D61 0.03117 -0.00011 0.00000 -0.15219 -0.15222 -0.12105 D62 0.00247 0.00017 0.00000 -0.02152 -0.02157 -0.01910 D63 -1.76542 0.00002 0.00000 -0.02972 -0.02977 -1.79520 D64 2.00247 -0.00012 0.00000 -0.01146 -0.01155 1.99092 D65 1.76991 0.00021 0.00000 -0.03538 -0.03543 1.73448 D66 0.00202 0.00006 0.00000 -0.04358 -0.04364 -0.04162 D67 -2.51328 -0.00008 0.00000 -0.02532 -0.02542 -2.53869 D68 -1.99988 0.00026 0.00000 -0.01460 -0.01458 -2.01446 D69 2.51541 0.00012 0.00000 -0.02279 -0.02278 2.49263 D70 0.00012 -0.00003 0.00000 -0.00453 -0.00456 -0.00444 D71 -1.95224 0.00008 0.00000 0.05846 0.05867 -1.89357 D72 0.05510 0.00008 0.00000 0.04564 0.04547 0.10058 D73 2.65553 0.00016 0.00000 0.06587 0.06580 2.72133 D74 1.94850 -0.00017 0.00000 -0.02381 -0.02406 1.92444 D75 -0.05529 -0.00004 0.00000 -0.03856 -0.03845 -0.09373 D76 -2.65665 -0.00019 0.00000 -0.02512 -0.02522 -2.68187 D77 -2.17242 -0.00013 0.00000 -0.06829 -0.06819 -2.24061 D78 1.99655 -0.00010 0.00000 -0.06706 -0.06717 1.92939 D79 -0.08825 -0.00012 0.00000 -0.06889 -0.06883 -0.15708 D80 2.17267 0.00014 0.00000 0.06247 0.06232 2.23498 D81 -1.99639 0.00006 0.00000 0.06443 0.06449 -1.93190 D82 0.08835 0.00009 0.00000 0.06615 0.06603 0.15438 Item Value Threshold Converged? Maximum Force 0.002536 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.280778 0.001800 NO RMS Displacement 0.048826 0.001200 NO Predicted change in Energy=-2.096602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553416 1.552946 -0.031794 2 6 0 -2.509783 2.171313 0.758089 3 6 0 -2.455765 -0.560894 0.695372 4 6 0 -1.521369 0.146826 -0.073640 5 1 0 -0.992605 2.129590 -0.765053 6 1 0 -2.638977 3.250815 0.692057 7 1 0 -2.537032 -1.639947 0.574548 8 1 0 -0.944518 -0.361444 -0.843674 9 6 0 -2.978522 1.544008 2.054640 10 1 0 -3.999849 1.881969 2.262985 11 1 0 -2.364631 1.945108 2.873060 12 6 0 -2.874071 -0.011452 2.042786 13 1 0 -3.813041 -0.477559 2.361117 14 1 0 -2.117378 -0.330854 2.772879 15 6 0 -4.417386 1.479390 -0.372786 16 6 0 -4.385372 0.086806 -0.377343 17 6 0 -6.076295 0.741748 0.977371 18 1 0 -4.141511 2.144956 -1.173066 19 1 0 -4.111174 -0.553155 -1.199498 20 1 0 -7.154795 0.719596 0.772537 21 1 0 -5.898420 0.745511 2.061743 22 8 0 -5.500845 1.905671 0.387634 23 8 0 -5.448283 -0.391349 0.387463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385976 0.000000 3 C 2.410668 2.733460 0.000000 4 C 1.407107 2.401517 1.401907 0.000000 5 H 1.088438 2.150240 3.392990 2.165409 0.000000 6 H 2.141299 1.089209 3.816111 3.386752 2.467966 7 H 3.395543 3.815774 1.088833 2.155059 4.288262 8 H 2.166747 3.380910 2.166174 1.088139 2.492737 9 C 2.526701 1.514686 2.559590 2.933427 3.498206 10 H 3.370356 2.137459 3.287733 3.822748 4.274792 11 H 3.041388 2.131980 3.321247 3.553583 3.892603 12 C 2.914679 2.558831 1.514065 2.516767 4.000992 13 H 3.867154 3.359271 2.150314 3.401421 4.952275 14 H 3.425338 3.236386 2.117418 2.947215 4.453747 15 C 2.885136 2.323055 3.025175 3.201895 3.507956 16 C 3.207638 3.025262 2.300786 2.880686 3.979215 17 C 4.704560 3.848603 3.858062 4.712314 5.550319 18 H 2.889846 2.528357 3.695190 3.473674 3.175267 19 H 3.513021 3.717435 2.516142 2.909402 4.136585 20 H 5.719865 4.866603 4.870985 5.725344 6.505755 21 H 4.890184 3.900677 3.927536 4.906818 5.828676 22 O 3.985289 3.025600 3.930797 4.375219 4.658654 23 O 4.373333 3.916552 3.013091 3.990351 5.247522 6 7 8 9 10 6 H 0.000000 7 H 4.893236 0.000000 8 H 4.275286 2.486368 0.000000 9 C 2.210229 3.538808 4.020963 0.000000 10 H 2.488680 4.170677 4.900947 1.095780 0.000000 11 H 2.556739 4.262101 4.599023 1.098888 1.746458 12 C 3.538662 2.218403 3.489602 1.559009 2.213800 13 H 4.250290 2.484185 4.302627 2.208412 2.368945 14 H 4.174953 2.592777 3.802103 2.184615 2.949623 15 C 2.726642 3.763434 3.958689 2.822571 2.698833 16 C 3.768881 2.702615 3.501124 3.164997 3.215987 17 C 4.265205 4.284987 5.555931 3.376437 2.695280 18 H 2.638033 4.466990 4.075697 3.483069 3.449011 19 H 4.496169 2.608884 3.192347 4.033660 4.234503 20 H 5.177466 5.189448 6.507559 4.445750 3.677802 21 H 4.333193 4.381904 5.848755 3.027119 2.221848 22 O 3.176850 4.624990 5.236034 3.044967 2.402185 23 O 4.609809 3.173228 4.669100 3.553140 3.283827 11 12 13 14 15 11 H 0.000000 12 C 2.185638 0.000000 13 H 2.868675 1.095562 0.000000 14 H 2.291544 1.098926 1.751098 0.000000 15 C 3.868619 3.231010 3.416008 4.296770 0.000000 16 C 4.254621 2.854945 2.853986 3.904118 1.392960 17 C 4.337990 3.457840 2.919551 4.477426 2.262525 18 H 4.423616 4.074089 4.413154 5.079097 1.076815 19 H 5.086989 3.512303 3.573874 4.450216 2.215504 20 H 5.372126 4.524661 3.888969 5.520904 3.063080 21 H 3.819022 3.117698 2.436048 3.995066 2.942613 22 O 4.001842 3.648950 3.524643 4.705241 1.390625 23 O 4.598492 3.083988 2.564519 4.097414 2.267243 16 17 18 19 20 16 C 0.000000 17 C 2.263497 0.000000 18 H 2.220051 3.215082 0.000000 19 H 1.077345 3.205812 2.698411 0.000000 20 H 3.064694 1.098003 3.859650 3.843494 0.000000 21 H 2.944885 1.098870 3.938167 3.939095 1.800333 22 O 2.266659 1.426061 2.083466 3.239753 2.071346 23 O 1.394037 1.423482 3.252037 2.081462 2.072357 21 22 23 21 H 0.000000 22 O 2.075254 0.000000 23 O 2.073231 2.297622 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 -2.112015 -0.747613 -0.685266 2 6 0 -1.181693 -1.367433 0.134035 3 6 0 -1.197254 1.364098 0.032518 4 6 0 -2.124060 0.658081 -0.747171 5 1 0 -2.664367 -1.327028 -1.422749 6 1 0 -1.065737 -2.449375 0.085751 7 1 0 -1.098724 2.440172 -0.101326 8 1 0 -2.676922 1.163071 -1.536712 9 6 0 -0.733059 -0.728222 1.431883 10 1 0 0.278770 -1.076730 1.667420 11 1 0 -1.370151 -1.109595 2.241959 12 6 0 -0.816115 0.828166 1.396300 13 1 0 0.121878 1.286215 1.728889 14 1 0 -1.584249 1.167811 2.104996 15 6 0 0.759483 -0.716839 -0.963757 16 6 0 0.746470 0.675846 -0.988199 17 6 0 2.398210 0.017663 0.412505 18 1 0 0.492238 -1.389880 -1.760706 19 1 0 0.499091 1.307757 -1.824957 20 1 0 3.481148 0.022631 0.231310 21 1 0 2.196542 0.031514 1.492623 22 8 0 1.820108 -1.146709 -0.173741 23 8 0 1.798726 1.150577 -0.206709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9106713 1.0162010 0.9505247 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.7853722828 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 0.016733 -0.002091 -0.004991 Ang= 2.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488205751 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0094 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 0.001036432 -0.001898845 0.000254754 2 6 -0.002224996 0.000652063 0.000695883 3 6 0.006343394 0.007327607 -0.007728026 4 6 -0.007174073 -0.005278748 0.005910761 5 1 -0.000134754 -0.000100988 -0.000060308 6 1 0.000256976 0.000020630 -0.000276590 7 1 0.000484880 0.000042268 0.000164357 8 1 -0.000298649 -0.000028756 -0.000076154 9 6 0.000638626 -0.000258715 0.000264850 10 1 0.000815849 0.000102099 0.000735322 11 1 0.000463763 -0.000307064 -0.000167330 12 6 -0.000230443 0.000579282 0.000561840 13 1 -0.000142405 0.000005410 -0.000283465 14 1 -0.000229831 0.000203912 0.000453498 15 6 0.001223955 -0.002507639 0.000031312 16 6 0.001467352 0.001290778 0.000872417 17 6 -0.000609983 -0.000040628 -0.000023963 18 1 -0.000714715 -0.000250331 -0.000528968 19 1 -0.000127224 0.000194658 -0.000291139 20 1 0.000008838 -0.000054885 0.000017392 21 1 -0.000146736 -0.000079867 -0.000268016 22 8 -0.000384037 -0.000280361 0.000348203 23 8 -0.000322219 0.000668119 -0.000606630 ------------------------------------------------------------------- Cartesian Forces: Max 0.007728026 RMS 0.002075987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010597816 RMS 0.000981273 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 13 21 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03838 0.00088 0.00208 0.00474 0.00798 Eigenvalues --- 0.01419 0.01576 0.01769 0.01940 0.02183 Eigenvalues --- 0.02433 0.02860 0.03256 0.03355 0.03498 Eigenvalues --- 0.03733 0.03969 0.04058 0.04286 0.04416 Eigenvalues --- 0.04679 0.05456 0.05539 0.06188 0.06766 Eigenvalues --- 0.06979 0.07762 0.07928 0.08757 0.09265 Eigenvalues --- 0.09686 0.09842 0.10867 0.11065 0.11188 Eigenvalues --- 0.11796 0.12037 0.14906 0.17583 0.19333 Eigenvalues --- 0.22550 0.22886 0.24088 0.24789 0.26070 Eigenvalues --- 0.28167 0.29147 0.31887 0.32712 0.33283 Eigenvalues --- 0.33570 0.33936 0.34295 0.34466 0.34566 Eigenvalues --- 0.34805 0.34866 0.35160 0.35399 0.35673 Eigenvalues --- 0.36549 0.39948 0.55205 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 -0.61975 -0.54589 -0.15114 0.13599 0.12635 D5 D32 D73 R17 D31 1 0.12002 -0.11822 -0.11801 0.11748 -0.11201 RFO step: Lambda0=3.498427043D-06 Lambda=-8.81153242D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02344883 RMS(Int)= 0.00031532 Iteration 2 RMS(Cart)= 0.00038802 RMS(Int)= 0.00006684 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61912 0.00023 0.00000 0.00193 0.00193 2.62105 R2 2.65905 -0.00095 0.00000 0.00163 0.00164 2.66069 R3 2.05685 -0.00008 0.00000 -0.00023 -0.00023 2.05662 R4 2.05831 0.00001 0.00000 -0.00026 -0.00026 2.05805 R5 2.86234 -0.00064 0.00000 -0.00052 -0.00050 2.86184 R6 4.38994 0.00031 0.00000 0.02471 0.02469 4.41462 R7 2.64922 -0.01060 0.00000 -0.03702 -0.03701 2.61221 R8 2.05760 -0.00010 0.00000 0.00045 0.00045 2.05805 R9 2.86117 0.00113 0.00000 0.00380 0.00381 2.86498 R10 4.34786 -0.00049 0.00000 -0.00020 -0.00020 4.34766 R11 2.05629 -0.00009 0.00000 0.00026 0.00026 2.05655 R12 2.07072 -0.00059 0.00000 -0.00066 -0.00066 2.07007 R13 2.07660 0.00002 0.00000 0.00003 0.00003 2.07663 R14 2.94610 -0.00124 0.00000 -0.00199 -0.00196 2.94414 R15 2.07031 0.00004 0.00000 -0.00003 -0.00003 2.07028 R16 2.07667 0.00008 0.00000 -0.00013 -0.00013 2.07654 R17 2.63231 -0.00223 0.00000 -0.00928 -0.00928 2.62303 R18 2.03489 0.00006 0.00000 0.00059 0.00059 2.03548 R19 2.62790 0.00070 0.00000 0.00303 0.00304 2.63095 R20 2.03589 0.00007 0.00000 0.00018 0.00018 2.03607 R21 2.63435 0.00014 0.00000 -0.00003 -0.00002 2.63432 R22 2.07492 -0.00001 0.00000 0.00007 0.00007 2.07499 R23 2.07656 -0.00029 0.00000 -0.00056 -0.00056 2.07600 R24 2.69486 -0.00029 0.00000 -0.00174 -0.00176 2.69310 R25 2.68999 -0.00033 0.00000 0.00019 0.00015 2.69015 A1 2.06975 -0.00033 0.00000 0.00011 0.00002 2.06978 A2 2.09798 0.00022 0.00000 -0.00030 -0.00027 2.09771 A3 2.09168 0.00007 0.00000 -0.00148 -0.00145 2.09023 A4 2.08229 0.00062 0.00000 -0.00164 -0.00161 2.08068 A5 2.11367 -0.00085 0.00000 -0.00989 -0.00999 2.10368 A6 1.72774 -0.00148 0.00000 -0.00783 -0.00774 1.72000 A7 2.01047 0.00011 0.00000 0.00737 0.00738 2.01785 A8 1.73988 0.00016 0.00000 0.00621 0.00613 1.74601 A9 1.61003 0.00164 0.00000 0.01235 0.01229 1.62232 A10 2.08193 -0.00060 0.00000 -0.00131 -0.00130 2.08063 A11 2.08187 0.00062 0.00000 0.01173 0.01163 2.09350 A12 1.73262 0.00009 0.00000 0.00111 0.00118 1.73380 A13 2.02391 -0.00025 0.00000 -0.00868 -0.00859 2.01532 A14 1.73620 -0.00027 0.00000 -0.00341 -0.00344 1.73276 A15 1.65194 0.00074 0.00000 -0.00149 -0.00158 1.65035 A16 2.06347 0.00126 0.00000 0.00230 0.00223 2.06569 A17 2.09427 -0.00046 0.00000 -0.00384 -0.00382 2.09045 A18 2.10101 -0.00078 0.00000 0.00033 0.00036 2.10137 A19 1.90018 0.00029 0.00000 0.00728 0.00743 1.90760 A20 1.88964 0.00058 0.00000 -0.00498 -0.00490 1.88474 A21 1.96705 -0.00106 0.00000 -0.00077 -0.00115 1.96590 A22 1.84057 -0.00025 0.00000 0.00122 0.00118 1.84174 A23 1.95154 0.00037 0.00000 -0.00160 -0.00149 1.95005 A24 1.90965 0.00013 0.00000 -0.00117 -0.00109 1.90856 A25 1.96854 0.00006 0.00000 -0.00013 -0.00050 1.96804 A26 1.91876 0.00021 0.00000 -0.00342 -0.00332 1.91543 A27 1.87081 -0.00005 0.00000 0.00321 0.00335 1.87415 A28 1.94427 -0.00010 0.00000 0.00389 0.00405 1.94832 A29 1.90823 -0.00014 0.00000 -0.00250 -0.00244 1.90580 A30 1.84778 0.00001 0.00000 -0.00115 -0.00121 1.84657 A31 1.85510 -0.00026 0.00000 0.00354 0.00346 1.85856 A32 1.53810 0.00051 0.00000 0.00273 0.00280 1.54090 A33 1.85697 0.00020 0.00000 0.00533 0.00533 1.86230 A34 2.22635 -0.00050 0.00000 -0.00457 -0.00454 2.22181 A35 1.90303 0.00034 0.00000 0.00101 0.00096 1.90399 A36 2.00042 -0.00013 0.00000 -0.00334 -0.00340 1.99702 A37 1.87464 -0.00010 0.00000 -0.00518 -0.00524 1.86940 A38 1.54592 -0.00030 0.00000 0.00208 0.00209 1.54801 A39 1.86201 0.00102 0.00000 0.00640 0.00643 1.86843 A40 2.21705 0.00002 0.00000 -0.00145 -0.00139 2.21566 A41 1.90032 -0.00023 0.00000 0.00082 0.00080 1.90112 A42 1.99214 -0.00009 0.00000 -0.00104 -0.00107 1.99107 A43 1.92107 -0.00007 0.00000 0.00000 0.00000 1.92107 A44 1.91312 0.00024 0.00000 0.00270 0.00272 1.91584 A45 1.91769 0.00021 0.00000 -0.00071 -0.00070 1.91699 A46 1.91768 0.00027 0.00000 -0.00052 -0.00053 1.91716 A47 1.91799 0.00008 0.00000 0.00011 0.00011 1.91810 A48 1.87578 -0.00074 0.00000 -0.00161 -0.00163 1.87415 A49 1.86537 0.00002 0.00000 -0.00034 -0.00031 1.86506 A50 1.86577 0.00062 0.00000 0.00005 0.00007 1.86584 D1 -2.99131 0.00030 0.00000 0.00127 0.00128 -2.99003 D2 0.58081 0.00057 0.00000 0.01055 0.01052 0.59132 D3 -1.13233 -0.00024 0.00000 0.00319 0.00318 -1.12915 D4 -0.08253 0.00009 0.00000 -0.00697 -0.00696 -0.08949 D5 -2.79360 0.00036 0.00000 0.00231 0.00228 -2.79132 D6 1.77645 -0.00045 0.00000 -0.00506 -0.00506 1.77139 D7 -0.00741 -0.00006 0.00000 0.00348 0.00348 -0.00393 D8 2.89942 -0.00004 0.00000 -0.00219 -0.00218 2.89724 D9 -2.91705 0.00014 0.00000 0.01154 0.01153 -2.90553 D10 -0.01021 0.00015 0.00000 0.00586 0.00586 -0.00436 D11 -2.67068 0.00014 0.00000 -0.03870 -0.03867 -2.70935 D12 1.61987 -0.00002 0.00000 -0.04128 -0.04130 1.57857 D13 -0.49493 0.00009 0.00000 -0.03588 -0.03586 -0.53079 D14 0.88481 0.00026 0.00000 -0.02789 -0.02785 0.85696 D15 -1.10782 0.00010 0.00000 -0.03048 -0.03048 -1.13830 D16 3.06056 0.00022 0.00000 -0.02508 -0.02503 3.03553 D17 -0.89202 -0.00073 0.00000 -0.04187 -0.04188 -0.93390 D18 -2.88465 -0.00089 0.00000 -0.04445 -0.04451 -2.92917 D19 1.28373 -0.00077 0.00000 -0.03905 -0.03907 1.24467 D20 1.00580 -0.00086 0.00000 -0.01732 -0.01730 0.98850 D21 -1.24126 -0.00045 0.00000 -0.01411 -0.01414 -1.25540 D22 3.03240 -0.00050 0.00000 -0.01200 -0.01202 3.02038 D23 3.13491 -0.00059 0.00000 -0.01959 -0.01956 3.11535 D24 0.88785 -0.00019 0.00000 -0.01638 -0.01640 0.87145 D25 -1.12168 -0.00023 0.00000 -0.01427 -0.01427 -1.13595 D26 -1.12318 -0.00012 0.00000 -0.00868 -0.00850 -1.13168 D27 2.91295 0.00028 0.00000 -0.00547 -0.00535 2.90761 D28 0.90342 0.00024 0.00000 -0.00337 -0.00322 0.90020 D29 2.99801 0.00027 0.00000 0.00532 0.00530 3.00331 D30 0.09211 0.00021 0.00000 0.01159 0.01158 0.10369 D31 -0.61712 -0.00035 0.00000 0.00702 0.00706 -0.61006 D32 2.76016 -0.00041 0.00000 0.01330 0.01334 2.77351 D33 1.14046 0.00074 0.00000 0.00913 0.00910 1.14956 D34 -1.76543 0.00068 0.00000 0.01540 0.01538 -1.75005 D35 0.64142 0.00045 0.00000 -0.03438 -0.03443 0.60698 D36 2.82282 0.00052 0.00000 -0.03199 -0.03204 2.79078 D37 -1.45976 0.00062 0.00000 -0.03334 -0.03334 -1.49310 D38 -2.95845 -0.00025 0.00000 -0.03101 -0.03106 -2.98951 D39 -0.77704 -0.00018 0.00000 -0.02863 -0.02867 -0.80571 D40 1.22356 -0.00008 0.00000 -0.02998 -0.02997 1.19359 D41 -1.16242 -0.00022 0.00000 -0.03733 -0.03740 -1.19982 D42 1.01898 -0.00015 0.00000 -0.03494 -0.03500 0.98398 D43 3.01959 -0.00006 0.00000 -0.03630 -0.03630 2.98328 D44 -0.96558 -0.00061 0.00000 -0.01879 -0.01885 -0.98443 D45 1.27843 -0.00072 0.00000 -0.02068 -0.02068 1.25775 D46 -3.00092 -0.00080 0.00000 -0.02040 -0.02040 -3.02131 D47 -3.09469 0.00008 0.00000 -0.01672 -0.01680 -3.11149 D48 -0.85068 -0.00003 0.00000 -0.01862 -0.01863 -0.86931 D49 1.15316 -0.00011 0.00000 -0.01833 -0.01835 1.13481 D50 1.14098 0.00022 0.00000 -0.00684 -0.00701 1.13397 D51 -2.89819 0.00011 0.00000 -0.00874 -0.00884 -2.90703 D52 -0.89435 0.00003 0.00000 -0.00845 -0.00856 -0.90291 D53 -0.09727 0.00061 0.00000 0.04998 0.04993 -0.04735 D54 -2.26472 0.00037 0.00000 0.05159 0.05157 -2.21315 D55 1.98231 0.00050 0.00000 0.05224 0.05217 2.03448 D56 2.05008 0.00049 0.00000 0.05778 0.05773 2.10781 D57 -0.11737 0.00025 0.00000 0.05939 0.05938 -0.05799 D58 -2.15352 0.00037 0.00000 0.06004 0.05997 -2.09355 D59 -2.20063 0.00049 0.00000 0.05761 0.05762 -2.14301 D60 1.91511 0.00025 0.00000 0.05922 0.05927 1.97437 D61 -0.12105 0.00037 0.00000 0.05987 0.05986 -0.06119 D62 -0.01910 -0.00063 0.00000 0.01272 0.01271 -0.00639 D63 -1.79520 -0.00015 0.00000 0.01496 0.01494 -1.78026 D64 1.99092 0.00039 0.00000 0.01792 0.01789 2.00881 D65 1.73448 -0.00039 0.00000 0.01732 0.01732 1.75180 D66 -0.04162 0.00009 0.00000 0.01956 0.01955 -0.02207 D67 -2.53869 0.00063 0.00000 0.02252 0.02250 -2.51619 D68 -2.01446 -0.00089 0.00000 0.00425 0.00427 -2.01019 D69 2.49263 -0.00042 0.00000 0.00649 0.00650 2.49913 D70 -0.00444 0.00013 0.00000 0.00945 0.00945 0.00501 D71 -1.89357 -0.00008 0.00000 -0.01433 -0.01427 -1.90784 D72 0.10058 -0.00012 0.00000 -0.00702 -0.00704 0.09354 D73 2.72133 -0.00072 0.00000 -0.01895 -0.01893 2.70240 D74 1.92444 0.00020 0.00000 -0.01018 -0.01023 1.91420 D75 -0.09373 -0.00010 0.00000 -0.00789 -0.00788 -0.10162 D76 -2.68187 0.00032 0.00000 -0.00506 -0.00510 -2.68697 D77 -2.24061 0.00022 0.00000 0.00268 0.00268 -2.23793 D78 1.92939 -0.00001 0.00000 0.00128 0.00128 1.93066 D79 -0.15708 0.00017 0.00000 0.00239 0.00241 -0.15467 D80 2.23498 -0.00007 0.00000 0.00527 0.00526 2.24024 D81 -1.93190 0.00003 0.00000 0.00489 0.00488 -1.92702 D82 0.15438 -0.00003 0.00000 0.00337 0.00334 0.15771 Item Value Threshold Converged? Maximum Force 0.010598 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.133527 0.001800 NO RMS Displacement 0.023434 0.001200 NO Predicted change in Energy=-4.660214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554827 1.551396 -0.031356 2 6 0 -2.503406 2.180492 0.761236 3 6 0 -2.454154 -0.546550 0.697869 4 6 0 -1.531548 0.144028 -0.065489 5 1 0 -1.000534 2.119095 -0.776281 6 1 0 -2.625964 3.260151 0.687790 7 1 0 -2.536062 -1.626580 0.584280 8 1 0 -0.962787 -0.368457 -0.838936 9 6 0 -2.948882 1.558426 2.068164 10 1 0 -3.952738 1.919269 2.317234 11 1 0 -2.293972 1.937469 2.865041 12 6 0 -2.884935 0.001957 2.043999 13 1 0 -3.840580 -0.446094 2.337613 14 1 0 -2.152518 -0.341119 2.787877 15 6 0 -4.422796 1.474994 -0.368217 16 6 0 -4.383158 0.087599 -0.383765 17 6 0 -6.087291 0.719476 0.965529 18 1 0 -4.158273 2.144572 -1.169402 19 1 0 -4.098096 -0.542949 -1.209616 20 1 0 -7.164672 0.694804 0.754989 21 1 0 -5.914888 0.710377 2.050452 22 8 0 -5.511136 1.890923 0.393912 23 8 0 -5.451819 -0.403681 0.364507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386999 0.000000 3 C 2.396234 2.728222 0.000000 4 C 1.407974 2.403157 1.382323 0.000000 5 H 1.088318 2.150896 3.375173 2.165199 0.000000 6 H 2.141109 1.089072 3.810589 3.387535 2.467293 7 H 3.382508 3.811322 1.089071 2.136891 4.270720 8 H 2.165302 3.381005 2.148875 1.088279 2.488627 9 C 2.520203 1.514422 2.559958 2.926061 3.493032 10 H 3.376563 2.142412 3.308830 3.832885 4.280803 11 H 3.014050 2.128125 3.300399 3.519335 3.868487 12 C 2.911537 2.556768 1.516080 2.510335 3.998402 13 H 3.850539 3.342447 2.149657 3.384490 4.933801 14 H 3.447741 3.254061 2.121631 2.960181 4.481399 15 C 2.888695 2.336118 3.016410 3.197253 3.506174 16 C 3.204115 3.037218 2.300681 2.869872 3.965248 17 C 4.714775 3.875633 3.856702 4.706265 5.555891 18 H 2.902575 2.543077 3.692271 3.481449 3.182218 19 H 3.498971 3.720809 2.518146 2.892772 4.107207 20 H 5.729089 4.892311 4.871674 5.719146 6.509224 21 H 4.904220 3.932115 3.922502 4.900166 5.841727 22 O 3.993559 3.043882 3.921582 4.370333 4.665505 23 O 4.377851 3.940619 3.019526 3.981634 5.242111 6 7 8 9 10 6 H 0.000000 7 H 4.888653 0.000000 8 H 4.273622 2.466497 0.000000 9 C 2.214853 3.537880 4.013562 0.000000 10 H 2.492665 4.193225 4.912728 1.095431 0.000000 11 H 2.569071 4.238268 4.561665 1.098906 1.746977 12 C 3.538671 2.214638 3.484706 1.557970 2.211548 13 H 4.234791 2.483845 4.286978 2.210391 2.368108 14 H 4.195671 2.579797 3.817064 2.181846 2.927737 15 C 2.744183 3.753235 3.948613 2.848743 2.762242 16 C 3.781672 2.699497 3.480532 3.198817 3.291757 17 C 4.302667 4.273237 5.540779 3.430634 2.796949 18 H 2.653611 4.464141 4.078683 3.505428 3.499948 19 H 4.497876 2.613861 3.161963 4.059594 4.303755 20 H 5.213961 5.180926 6.491109 4.499240 3.775771 21 H 4.378951 4.362051 5.834016 3.084914 2.320048 22 O 3.207080 4.610871 5.226106 3.078769 2.475596 23 O 4.638278 3.169451 4.647679 3.607908 3.384742 11 12 13 14 15 11 H 0.000000 12 C 2.183930 0.000000 13 H 2.889905 1.095544 0.000000 14 H 2.284278 1.098858 1.750231 0.000000 15 C 3.898683 3.217708 3.369135 4.291079 0.000000 16 C 4.282692 2.854128 2.825795 3.901136 1.388048 17 C 4.413719 3.454420 2.879041 4.464107 2.262792 18 H 4.449184 4.066711 4.371686 5.085447 1.077128 19 H 5.100015 3.514924 3.557882 4.450388 2.210311 20 H 5.451629 4.523023 3.854340 5.507037 3.064013 21 H 3.909008 3.111674 2.392204 3.975533 2.942947 22 O 4.056943 3.631517 3.468484 4.689711 1.392236 23 O 4.658932 3.094209 2.547751 4.094145 2.263889 16 17 18 19 20 16 C 0.000000 17 C 2.263610 0.000000 18 H 2.213354 3.210909 0.000000 19 H 1.077442 3.206535 2.688496 0.000000 20 H 3.066314 1.098038 3.852732 3.846504 0.000000 21 H 2.942696 1.098574 3.938283 3.936953 1.800119 22 O 2.264750 1.425128 2.082913 3.239092 2.072501 23 O 1.394024 1.423564 3.243413 2.080823 2.071958 21 22 23 21 H 0.000000 22 O 2.073845 0.000000 23 O 2.073154 2.295559 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 -2.114737 -0.690713 -0.732587 2 6 0 -1.206283 -1.368009 0.067255 3 6 0 -1.184850 1.360058 0.086916 4 6 0 -2.101496 0.717171 -0.723809 5 1 0 -2.660798 -1.220992 -1.510442 6 1 0 -1.108862 -2.447790 -0.035994 7 1 0 -1.072397 2.440518 0.009221 8 1 0 -2.633928 1.267455 -1.497149 9 6 0 -0.784279 -0.797534 1.405143 10 1 0 0.202318 -1.191823 1.671851 11 1 0 -1.471919 -1.183235 2.170636 12 6 0 -0.808212 0.760094 1.427320 13 1 0 0.149285 1.173968 1.762171 14 1 0 -1.553516 1.099560 2.159968 15 6 0 0.762987 -0.679091 -0.983848 16 6 0 0.758825 0.708703 -0.957591 17 6 0 2.405653 -0.007912 0.420216 18 1 0 0.505578 -1.317036 -1.812685 19 1 0 0.514410 1.371128 -1.771430 20 1 0 3.489092 -0.005035 0.241784 21 1 0 2.201386 -0.027077 1.499462 22 8 0 1.817375 -1.146121 -0.203802 23 8 0 1.816838 1.149091 -0.163884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9103751 1.0117537 0.9480058 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.4649959980 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 -0.022069 0.003250 0.004713 Ang= -2.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488608868 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0093 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 -0.000623147 0.001047166 0.000538146 2 6 0.001191898 -0.000578113 -0.000581702 3 6 -0.001952080 -0.002456033 0.002444197 4 6 0.002401865 0.001699741 -0.001973383 5 1 -0.000065665 0.000022815 -0.000057197 6 1 -0.000089513 -0.000030335 -0.000026172 7 1 -0.000043594 -0.000059164 0.000065594 8 1 -0.000016348 0.000067090 -0.000089134 9 6 -0.000313760 0.000094099 -0.000093100 10 1 -0.000058442 0.000078216 0.000189688 11 1 0.000228898 -0.000081747 -0.000147936 12 6 -0.000018869 0.000194233 -0.000109030 13 1 -0.000078013 0.000097965 -0.000207261 14 1 -0.000182882 -0.000146926 0.000082945 15 6 -0.000468583 0.000405658 -0.000068760 16 6 -0.000545350 -0.000335264 -0.000167188 17 6 0.000099819 -0.000000069 0.000018437 18 1 0.000148140 0.000100115 0.000159197 19 1 0.000181682 0.000026785 0.000026244 20 1 -0.000000967 0.000009847 -0.000005894 21 1 -0.000030704 0.000019685 0.000080770 22 8 0.000105359 0.000009947 -0.000095731 23 8 0.000130257 -0.000185711 0.000017270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002456033 RMS 0.000698847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003439920 RMS 0.000317324 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 13 21 22 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03782 -0.00257 0.00216 0.00483 0.00718 Eigenvalues --- 0.01417 0.01562 0.01754 0.01953 0.02180 Eigenvalues --- 0.02407 0.02898 0.03256 0.03349 0.03514 Eigenvalues --- 0.03731 0.03978 0.04071 0.04292 0.04429 Eigenvalues --- 0.04671 0.05466 0.05594 0.06191 0.06767 Eigenvalues --- 0.07001 0.07776 0.07959 0.08757 0.09329 Eigenvalues --- 0.09684 0.09858 0.10877 0.11066 0.11187 Eigenvalues --- 0.11855 0.12037 0.14929 0.17640 0.19383 Eigenvalues --- 0.22585 0.22910 0.24134 0.25979 0.26147 Eigenvalues --- 0.28176 0.29856 0.31889 0.32744 0.33296 Eigenvalues --- 0.33571 0.33946 0.34297 0.34467 0.34568 Eigenvalues --- 0.34811 0.34866 0.35176 0.35399 0.35683 Eigenvalues --- 0.36560 0.39958 0.55263 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 0.62324 0.54798 0.14952 -0.13400 -0.12512 R17 D73 D5 D32 D31 1 -0.11852 0.11727 -0.11568 0.11452 0.11183 RFO step: Lambda0=1.713360239D-06 Lambda=-2.71956664D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05418711 RMS(Int)= 0.00234906 Iteration 2 RMS(Cart)= 0.00268832 RMS(Int)= 0.00055674 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00055674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62105 -0.00080 0.00000 -0.01306 -0.01294 2.60811 R2 2.66069 0.00027 0.00000 0.00019 0.00049 2.66118 R3 2.05662 0.00002 0.00000 0.00026 0.00026 2.05688 R4 2.05805 -0.00002 0.00000 -0.00002 -0.00002 2.05803 R5 2.86184 0.00023 0.00000 0.00354 0.00341 2.86526 R6 4.41462 0.00026 0.00000 -0.11070 -0.11076 4.30386 R7 2.61221 0.00344 0.00000 0.05841 0.05858 2.67079 R8 2.05805 0.00005 0.00000 0.00001 0.00001 2.05806 R9 2.86498 -0.00018 0.00000 -0.00807 -0.00808 2.85689 R10 4.34766 0.00013 0.00000 0.07335 0.07335 4.42101 R11 2.05655 0.00002 0.00000 -0.00024 -0.00024 2.05630 R12 2.07007 0.00012 0.00000 0.00128 0.00128 2.07134 R13 2.07663 0.00000 0.00000 0.00016 0.00016 2.07679 R14 2.94414 0.00019 0.00000 -0.00039 -0.00058 2.94355 R15 2.07028 -0.00003 0.00000 0.00065 0.00065 2.07093 R16 2.07654 -0.00002 0.00000 0.00000 0.00000 2.07654 R17 2.62303 0.00051 0.00000 0.00735 0.00743 2.63046 R18 2.03548 -0.00002 0.00000 0.00067 0.00067 2.03614 R19 2.63095 -0.00014 0.00000 0.00092 0.00101 2.63196 R20 2.03607 0.00001 0.00000 -0.00079 -0.00079 2.03528 R21 2.63432 -0.00008 0.00000 -0.00928 -0.00924 2.62509 R22 2.07499 0.00000 0.00000 0.00058 0.00058 2.07557 R23 2.07600 0.00007 0.00000 0.00073 0.00073 2.07673 R24 2.69310 0.00008 0.00000 -0.00202 -0.00218 2.69092 R25 2.69015 0.00008 0.00000 0.00699 0.00682 2.69697 A1 2.06978 0.00023 0.00000 -0.00511 -0.00566 2.06412 A2 2.09771 -0.00014 0.00000 0.00489 0.00512 2.10283 A3 2.09023 -0.00007 0.00000 -0.00046 -0.00006 2.09017 A4 2.08068 -0.00028 0.00000 0.00178 0.00179 2.08246 A5 2.10368 0.00034 0.00000 -0.01087 -0.01256 2.09112 A6 1.72000 0.00036 0.00000 0.02039 0.02091 1.74091 A7 2.01785 -0.00004 0.00000 -0.00832 -0.00761 2.01024 A8 1.74601 0.00000 0.00000 -0.02014 -0.02002 1.72599 A9 1.62232 -0.00039 0.00000 0.03994 0.03954 1.66186 A10 2.08063 0.00023 0.00000 0.00385 0.00393 2.08456 A11 2.09350 -0.00028 0.00000 0.01259 0.01052 2.10402 A12 1.73380 -0.00014 0.00000 -0.02423 -0.02366 1.71014 A13 2.01532 0.00013 0.00000 0.00474 0.00540 2.02072 A14 1.73276 0.00004 0.00000 0.02069 0.02074 1.75349 A15 1.65035 -0.00008 0.00000 -0.04251 -0.04271 1.60764 A16 2.06569 -0.00047 0.00000 0.00180 0.00131 2.06700 A17 2.09045 0.00015 0.00000 0.00116 0.00147 2.09192 A18 2.10137 0.00030 0.00000 -0.00596 -0.00576 2.09561 A19 1.90760 -0.00002 0.00000 0.01225 0.01328 1.92088 A20 1.88474 -0.00021 0.00000 -0.02083 -0.01977 1.86497 A21 1.96590 0.00034 0.00000 0.00904 0.00561 1.97151 A22 1.84174 0.00008 0.00000 0.00987 0.00944 1.85118 A23 1.95005 -0.00016 0.00000 -0.00138 -0.00061 1.94944 A24 1.90856 -0.00005 0.00000 -0.00980 -0.00879 1.89978 A25 1.96804 -0.00005 0.00000 0.00081 -0.00229 1.96575 A26 1.91543 -0.00006 0.00000 -0.01273 -0.01161 1.90382 A27 1.87415 0.00006 0.00000 0.01393 0.01476 1.88892 A28 1.94832 0.00006 0.00000 0.00342 0.00404 1.95236 A29 1.90580 0.00000 0.00000 0.00053 0.00164 1.90743 A30 1.84657 -0.00001 0.00000 -0.00579 -0.00622 1.84036 A31 1.85856 0.00006 0.00000 0.01852 0.01798 1.87654 A32 1.54090 -0.00023 0.00000 -0.00105 -0.00067 1.54023 A33 1.86230 0.00011 0.00000 0.01155 0.01176 1.87406 A34 2.22181 0.00017 0.00000 -0.01437 -0.01429 2.20752 A35 1.90399 -0.00015 0.00000 -0.00386 -0.00405 1.89994 A36 1.99702 0.00003 0.00000 0.00098 0.00064 1.99766 A37 1.86940 0.00002 0.00000 -0.01396 -0.01444 1.85496 A38 1.54801 0.00007 0.00000 -0.01430 -0.01406 1.53395 A39 1.86843 -0.00023 0.00000 -0.00753 -0.00744 1.86100 A40 2.21566 -0.00003 0.00000 -0.00044 -0.00074 2.21493 A41 1.90112 0.00009 0.00000 0.00547 0.00540 1.90652 A42 1.99107 0.00001 0.00000 0.01785 0.01756 2.00863 A43 1.92107 -0.00002 0.00000 -0.00032 -0.00033 1.92074 A44 1.91584 -0.00004 0.00000 0.00108 0.00120 1.91705 A45 1.91699 -0.00004 0.00000 -0.00391 -0.00379 1.91320 A46 1.91716 -0.00003 0.00000 0.00101 0.00097 1.91813 A47 1.91810 0.00002 0.00000 -0.00068 -0.00072 1.91737 A48 1.87415 0.00010 0.00000 0.00289 0.00272 1.87687 A49 1.86506 0.00006 0.00000 0.00173 0.00183 1.86689 A50 1.86584 -0.00010 0.00000 -0.00156 -0.00158 1.86426 D1 -2.99003 -0.00011 0.00000 -0.02079 -0.02147 -3.01150 D2 0.59132 -0.00014 0.00000 0.02598 0.02498 0.61630 D3 -1.12915 0.00002 0.00000 -0.03138 -0.03157 -1.16072 D4 -0.08949 -0.00007 0.00000 -0.02403 -0.02428 -0.11378 D5 -2.79132 -0.00010 0.00000 0.02275 0.02217 -2.76916 D6 1.77139 0.00006 0.00000 -0.03461 -0.03438 1.73700 D7 -0.00393 0.00007 0.00000 0.01892 0.01882 0.01489 D8 2.89724 0.00001 0.00000 0.00428 0.00466 2.90190 D9 -2.90553 0.00004 0.00000 0.02138 0.02087 -2.88466 D10 -0.00436 -0.00002 0.00000 0.00674 0.00671 0.00235 D11 -2.70935 -0.00020 0.00000 -0.13980 -0.13941 -2.84877 D12 1.57857 -0.00018 0.00000 -0.14667 -0.14668 1.43189 D13 -0.53079 -0.00018 0.00000 -0.12591 -0.12592 -0.65671 D14 0.85696 -0.00016 0.00000 -0.09709 -0.09714 0.75983 D15 -1.13830 -0.00014 0.00000 -0.10396 -0.10440 -1.24270 D16 3.03553 -0.00014 0.00000 -0.08320 -0.08364 2.95189 D17 -0.93390 0.00004 0.00000 -0.09328 -0.09319 -1.02709 D18 -2.92917 0.00007 0.00000 -0.10015 -0.10045 -3.02962 D19 1.24467 0.00006 0.00000 -0.07938 -0.07970 1.16497 D20 0.98850 0.00031 0.00000 -0.00798 -0.00784 0.98065 D21 -1.25540 0.00019 0.00000 0.00399 0.00398 -1.25142 D22 3.02038 0.00022 0.00000 0.00206 0.00224 3.02262 D23 3.11535 0.00012 0.00000 -0.00573 -0.00563 3.10972 D24 0.87145 0.00000 0.00000 0.00624 0.00620 0.87765 D25 -1.13595 0.00003 0.00000 0.00431 0.00445 -1.13150 D26 -1.13168 -0.00001 0.00000 -0.00827 -0.00792 -1.13960 D27 2.90761 -0.00013 0.00000 0.00369 0.00391 2.91151 D28 0.90020 -0.00010 0.00000 0.00177 0.00216 0.90236 D29 3.00331 -0.00009 0.00000 -0.02206 -0.02133 2.98198 D30 0.10369 -0.00001 0.00000 -0.00835 -0.00817 0.09553 D31 -0.61006 0.00013 0.00000 0.02917 0.03011 -0.57995 D32 2.77351 0.00022 0.00000 0.04288 0.04327 2.81678 D33 1.14956 -0.00013 0.00000 -0.03276 -0.03240 1.11716 D34 -1.75005 -0.00004 0.00000 -0.01906 -0.01924 -1.76929 D35 0.60698 -0.00029 0.00000 -0.12719 -0.12681 0.48017 D36 2.79078 -0.00029 0.00000 -0.13185 -0.13200 2.65878 D37 -1.49310 -0.00030 0.00000 -0.13766 -0.13741 -1.63051 D38 -2.98951 -0.00004 0.00000 -0.07812 -0.07761 -3.06712 D39 -0.80571 -0.00004 0.00000 -0.08279 -0.08280 -0.88851 D40 1.19359 -0.00005 0.00000 -0.08859 -0.08821 1.10538 D41 -1.19982 -0.00001 0.00000 -0.07549 -0.07500 -1.27482 D42 0.98398 -0.00001 0.00000 -0.08015 -0.08019 0.90379 D43 2.98328 -0.00002 0.00000 -0.08596 -0.08560 2.89768 D44 -0.98443 0.00017 0.00000 -0.01202 -0.01216 -0.99659 D45 1.25775 0.00017 0.00000 -0.02086 -0.02084 1.23691 D46 -3.02131 0.00018 0.00000 -0.00764 -0.00771 -3.02902 D47 -3.11149 -0.00004 0.00000 -0.01505 -0.01518 -3.12668 D48 -0.86931 -0.00005 0.00000 -0.02389 -0.02386 -0.89318 D49 1.13481 -0.00004 0.00000 -0.01067 -0.01073 1.12408 D50 1.13397 -0.00016 0.00000 -0.01398 -0.01432 1.11966 D51 -2.90703 -0.00017 0.00000 -0.02282 -0.02300 -2.93003 D52 -0.90291 -0.00016 0.00000 -0.00960 -0.00987 -0.91277 D53 -0.04735 -0.00006 0.00000 0.15445 0.15456 0.10722 D54 -2.21315 0.00000 0.00000 0.16806 0.16856 -2.04459 D55 2.03448 -0.00002 0.00000 0.17282 0.17280 2.20728 D56 2.10781 0.00004 0.00000 0.17638 0.17600 2.28381 D57 -0.05799 0.00011 0.00000 0.18999 0.19000 0.13201 D58 -2.09355 0.00008 0.00000 0.19475 0.19424 -1.89931 D59 -2.14301 0.00002 0.00000 0.18160 0.18178 -1.96123 D60 1.97437 0.00008 0.00000 0.19521 0.19578 2.17015 D61 -0.06119 0.00006 0.00000 0.19997 0.20002 0.13883 D62 -0.00639 0.00028 0.00000 0.02970 0.02982 0.02343 D63 -1.78026 0.00018 0.00000 0.06063 0.06070 -1.71956 D64 2.00881 0.00006 0.00000 0.01629 0.01626 2.02507 D65 1.75180 0.00010 0.00000 0.03730 0.03721 1.78901 D66 -0.02207 0.00001 0.00000 0.06823 0.06810 0.04602 D67 -2.51619 -0.00011 0.00000 0.02389 0.02365 -2.49254 D68 -2.01019 0.00019 0.00000 0.00853 0.00863 -2.00155 D69 2.49913 0.00010 0.00000 0.03945 0.03951 2.53864 D70 0.00501 -0.00003 0.00000 -0.00488 -0.00493 0.00008 D71 -1.90784 -0.00003 0.00000 -0.03712 -0.03675 -1.94458 D72 0.09354 0.00002 0.00000 -0.01142 -0.01154 0.08200 D73 2.70240 0.00017 0.00000 -0.04188 -0.04195 2.66045 D74 1.91420 -0.00003 0.00000 0.00207 0.00165 1.91586 D75 -0.10162 0.00003 0.00000 0.01963 0.01974 -0.08188 D76 -2.68697 -0.00006 0.00000 -0.01166 -0.01205 -2.69903 D77 -2.23793 -0.00002 0.00000 0.02555 0.02562 -2.21231 D78 1.93066 0.00004 0.00000 0.02462 0.02463 1.95530 D79 -0.15467 -0.00003 0.00000 0.02316 0.02335 -0.13132 D80 2.24024 -0.00001 0.00000 -0.02550 -0.02558 2.21466 D81 -1.92702 -0.00004 0.00000 -0.02885 -0.02886 -1.95588 D82 0.15771 -0.00001 0.00000 -0.02630 -0.02649 0.13122 Item Value Threshold Converged? Maximum Force 0.003440 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.286421 0.001800 NO RMS Displacement 0.054035 0.001200 NO Predicted change in Energy=-1.232425D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.574043 1.567210 -0.055227 2 6 0 -2.530138 2.173762 0.733947 3 6 0 -2.432096 -0.559360 0.730380 4 6 0 -1.506755 0.160587 -0.058859 5 1 0 -1.048462 2.135189 -0.820668 6 1 0 -2.679643 3.249858 0.658300 7 1 0 -2.495566 -1.641672 0.627145 8 1 0 -0.928385 -0.352133 -0.824806 9 6 0 -2.901812 1.563294 2.071160 10 1 0 -3.854195 1.977408 2.421769 11 1 0 -2.142404 1.892835 2.793988 12 6 0 -2.926848 0.006104 2.042257 13 1 0 -3.927725 -0.389829 2.248301 14 1 0 -2.287175 -0.382193 2.846949 15 6 0 -4.414248 1.480124 -0.341240 16 6 0 -4.383917 0.089149 -0.384553 17 6 0 -6.096372 0.702374 0.958933 18 1 0 -4.162803 2.151744 -1.145397 19 1 0 -4.068567 -0.525468 -1.210856 20 1 0 -7.167973 0.682500 0.718853 21 1 0 -5.953613 0.670142 2.048102 22 8 0 -5.503806 1.882952 0.427138 23 8 0 -5.448493 -0.414980 0.351812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380151 0.000000 3 C 2.423990 2.734881 0.000000 4 C 1.408236 2.393476 1.413321 0.000000 5 H 1.088456 2.147948 3.403055 2.165511 0.000000 6 H 2.136066 1.089063 3.817934 3.381358 2.467911 7 H 3.407603 3.817085 1.089076 2.167138 4.295923 8 H 2.166334 3.372754 2.173176 1.088149 2.490222 9 C 2.506892 1.516229 2.554209 2.907018 3.482045 10 H 3.391587 2.154165 3.364276 3.868440 4.290738 11 H 2.923541 2.114952 3.218021 3.397568 3.784333 12 C 2.943904 2.562771 1.511804 2.540712 4.032081 13 H 3.830935 3.289151 2.137693 3.389254 4.907591 14 H 3.568102 3.325163 2.128910 3.057350 4.617687 15 C 2.855897 2.277506 3.039209 3.205375 3.462294 16 C 3.191945 3.005520 2.339496 2.896418 3.937225 17 C 4.714649 3.864405 3.882154 4.732231 5.540878 18 H 2.869116 2.489581 3.723434 3.492829 3.131269 19 H 3.455058 3.665360 2.539209 2.891479 4.043808 20 H 5.716114 4.871715 4.896006 5.738172 6.475249 21 H 4.940582 3.963339 3.955900 4.947067 5.868280 22 O 3.971826 3.003565 3.936018 4.379400 4.633653 23 O 4.371054 3.919745 3.043486 4.004650 5.219037 6 7 8 9 10 6 H 0.000000 7 H 4.895092 0.000000 8 H 4.270931 2.495422 0.000000 9 C 2.211341 3.538648 3.993732 0.000000 10 H 2.471543 4.261958 4.952512 1.096107 0.000000 11 H 2.586754 4.160850 4.428250 1.098989 1.753832 12 C 3.535306 2.214433 3.513152 1.557660 2.211344 13 H 4.163308 2.499268 4.294352 2.213271 2.374723 14 H 4.258639 2.560712 3.915227 2.182784 2.864270 15 C 2.672058 3.790082 3.967650 2.848519 2.862721 16 C 3.739275 2.754114 3.511304 3.224945 3.423678 17 C 4.272481 4.309343 5.567926 3.490479 2.965292 18 H 2.580493 4.506838 4.102882 3.504656 3.584732 19 H 4.435758 2.664300 3.168568 4.061512 4.416595 20 H 5.171083 5.219347 6.510439 4.561213 3.944342 21 H 4.393787 4.395645 5.878058 3.179897 2.501225 22 O 3.146072 4.638155 5.243801 3.094408 2.590114 23 O 4.603423 3.209418 4.671162 3.654492 3.542602 11 12 13 14 15 11 H 0.000000 12 C 2.177202 0.000000 13 H 2.948848 1.095889 0.000000 14 H 2.280245 1.098856 1.746380 0.000000 15 C 3.893746 3.172721 3.230968 4.261129 0.000000 16 C 4.287282 2.831846 2.714673 3.880863 1.391980 17 C 4.518681 3.421150 2.749255 4.387581 2.263821 18 H 4.434839 4.036396 4.246415 5.087007 1.077481 19 H 5.059355 3.488386 3.464679 4.433923 2.213171 20 H 5.570228 4.494002 3.740095 5.429968 3.056633 21 H 4.071441 3.098756 2.295177 3.897221 2.955448 22 O 4.111094 3.573777 3.311525 4.618774 1.392772 23 O 4.713858 3.064900 2.431057 4.027495 2.267466 16 17 18 19 20 16 C 0.000000 17 C 2.261305 0.000000 18 H 2.209541 3.204304 0.000000 19 H 1.077022 3.213654 2.679669 0.000000 20 H 3.052955 1.098346 3.829510 3.845683 0.000000 21 H 2.952847 1.098958 3.949756 3.950150 1.800480 22 O 2.265110 1.423974 2.084084 3.247063 2.072591 23 O 1.389136 1.427173 3.237700 2.087662 2.072629 21 22 23 21 H 0.000000 22 O 2.073826 0.000000 23 O 2.076062 2.299831 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 -2.102183 -0.715558 -0.727499 2 6 0 -1.186885 -1.351555 0.086477 3 6 0 -1.195943 1.383299 0.078265 4 6 0 -2.123614 0.692500 -0.733954 5 1 0 -2.626111 -1.267410 -1.505764 6 1 0 -1.070532 -2.432058 0.015537 7 1 0 -1.094709 2.462813 -0.024144 8 1 0 -2.665158 1.222489 -1.514922 9 6 0 -0.830037 -0.751320 1.432333 10 1 0 0.099068 -1.195566 1.807644 11 1 0 -1.618065 -1.054869 2.135644 12 6 0 -0.753682 0.804189 1.402873 13 1 0 0.253910 1.167754 1.634285 14 1 0 -1.400855 1.214343 2.190544 15 6 0 0.745760 -0.721180 -0.940432 16 6 0 0.761765 0.669975 -0.985591 17 6 0 2.418320 0.003649 0.401972 18 1 0 0.493360 -1.385579 -1.750268 19 1 0 0.487877 1.293172 -1.820210 20 1 0 3.495814 -0.011661 0.189519 21 1 0 2.248759 0.042254 1.487083 22 8 0 1.801560 -1.157926 -0.143970 23 8 0 1.822896 1.140466 -0.222480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9101727 1.0120412 0.9469847 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.2356509926 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 0.016047 -0.001401 0.002335 Ang= 1.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487738405 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0094 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 0.004706823 -0.006636557 -0.004187711 2 6 -0.006976742 0.003874449 0.004508351 3 6 0.011496127 0.012612589 -0.013145316 4 6 -0.013160913 -0.009030410 0.011212933 5 1 0.000236211 -0.000183508 0.000128142 6 1 0.000286356 0.000159054 -0.000112616 7 1 0.000515570 0.000354061 -0.000588472 8 1 0.000149832 -0.000447375 0.000615192 9 6 0.001258055 -0.000371613 0.000549065 10 1 0.000168249 -0.000512459 -0.000625998 11 1 -0.000704581 0.000379416 0.000587451 12 6 0.000428801 -0.000355656 0.000725396 13 1 0.000265332 -0.000194563 0.000398805 14 1 0.000181793 0.000230059 0.000222237 15 6 0.002027669 -0.000916672 0.000046978 16 6 0.002781937 0.000967103 -0.000777432 17 6 -0.000301479 -0.000027496 0.000333657 18 1 -0.000980321 0.000118114 -0.000255282 19 1 -0.001122674 -0.000529047 0.000047593 20 1 -0.000014086 0.000013158 0.000077109 21 1 0.000099572 -0.000006425 -0.000448607 22 8 -0.000827495 -0.000341154 0.000111435 23 8 -0.000514033 0.000844932 0.000577092 ------------------------------------------------------------------- Cartesian Forces: Max 0.013160913 RMS 0.003878829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018716556 RMS 0.001752313 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03812 -0.01229 0.00143 0.00478 0.00732 Eigenvalues --- 0.01411 0.01548 0.01784 0.01953 0.02184 Eigenvalues --- 0.02541 0.02896 0.03256 0.03350 0.03531 Eigenvalues --- 0.03730 0.03974 0.04070 0.04290 0.04446 Eigenvalues --- 0.04705 0.05469 0.05599 0.06177 0.06766 Eigenvalues --- 0.06991 0.07814 0.07938 0.08758 0.09316 Eigenvalues --- 0.09685 0.09842 0.10876 0.11066 0.11187 Eigenvalues --- 0.11933 0.12046 0.14926 0.17715 0.19445 Eigenvalues --- 0.22650 0.22831 0.24206 0.26069 0.27645 Eigenvalues --- 0.28198 0.30850 0.31894 0.32836 0.33326 Eigenvalues --- 0.33571 0.33959 0.34299 0.34469 0.34577 Eigenvalues --- 0.34822 0.34868 0.35182 0.35404 0.35707 Eigenvalues --- 0.36568 0.39963 0.55285 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 R17 1 -0.60721 -0.56000 -0.14426 0.14019 0.12105 D5 D32 D73 D31 D76 1 0.11357 -0.11162 -0.11128 -0.10930 0.10637 RFO step: Lambda0=2.544542412D-05 Lambda=-1.25935446D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06376819 RMS(Int)= 0.00748948 Iteration 2 RMS(Cart)= 0.01021489 RMS(Int)= 0.00148398 Iteration 3 RMS(Cart)= 0.00013382 RMS(Int)= 0.00147972 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00147972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60811 0.00621 0.00000 0.06781 0.06844 2.67655 R2 2.66118 -0.00137 0.00000 0.00711 0.00822 2.66940 R3 2.05688 -0.00007 0.00000 -0.00177 -0.00177 2.05511 R4 2.05803 0.00013 0.00000 0.00007 0.00007 2.05810 R5 2.86526 -0.00100 0.00000 0.00130 0.00096 2.86622 R6 4.30386 -0.00106 0.00000 -0.03868 -0.03854 4.26532 R7 2.67079 -0.01872 0.00000 -0.12132 -0.12090 2.54989 R8 2.05806 -0.00033 0.00000 -0.00038 -0.00038 2.05767 R9 2.85689 0.00140 0.00000 0.00682 0.00650 2.86339 R10 4.42101 -0.00019 0.00000 0.15560 0.15530 4.57631 R11 2.05630 -0.00014 0.00000 0.00155 0.00155 2.05786 R12 2.07134 -0.00054 0.00000 -0.00083 -0.00083 2.07051 R13 2.07679 0.00001 0.00000 -0.00022 -0.00022 2.07656 R14 2.94355 -0.00122 0.00000 -0.00207 -0.00290 2.94065 R15 2.07093 -0.00010 0.00000 -0.00137 -0.00137 2.06956 R16 2.07654 0.00019 0.00000 0.00200 0.00200 2.07853 R17 2.63046 -0.00156 0.00000 -0.00521 -0.00514 2.62532 R18 2.03614 0.00004 0.00000 -0.00051 -0.00051 2.03564 R19 2.63196 0.00063 0.00000 0.00797 0.00812 2.64008 R20 2.03528 -0.00006 0.00000 -0.00365 -0.00365 2.03162 R21 2.62509 0.00073 0.00000 -0.00586 -0.00580 2.61929 R22 2.07557 0.00000 0.00000 -0.00666 -0.00666 2.06891 R23 2.07673 -0.00043 0.00000 0.00264 0.00264 2.07937 R24 2.69092 -0.00030 0.00000 -0.00320 -0.00339 2.68753 R25 2.69697 -0.00014 0.00000 0.00334 0.00301 2.69997 A1 2.06412 -0.00156 0.00000 -0.01418 -0.01455 2.04957 A2 2.10283 0.00101 0.00000 0.00306 0.00306 2.10589 A3 2.09017 0.00051 0.00000 0.00560 0.00570 2.09587 A4 2.08246 0.00173 0.00000 0.00626 0.00681 2.08927 A5 2.09112 -0.00190 0.00000 -0.01982 -0.02013 2.07099 A6 1.74091 -0.00171 0.00000 0.00983 0.00956 1.75047 A7 2.01024 0.00015 0.00000 0.00749 0.00710 2.01734 A8 1.72599 -0.00021 0.00000 -0.01323 -0.01333 1.71267 A9 1.66186 0.00199 0.00000 0.01597 0.01669 1.67855 A10 2.08456 -0.00138 0.00000 -0.00341 -0.00296 2.08160 A11 2.10402 0.00168 0.00000 0.03161 0.03136 2.13538 A12 1.71014 0.00104 0.00000 -0.01407 -0.01448 1.69566 A13 2.02072 -0.00061 0.00000 -0.01664 -0.01730 2.00341 A14 1.75349 -0.00028 0.00000 0.00262 0.00255 1.75604 A15 1.60764 0.00007 0.00000 -0.01577 -0.01498 1.59266 A16 2.06700 0.00279 0.00000 0.01640 0.01589 2.08289 A17 2.09192 -0.00084 0.00000 -0.00809 -0.00782 2.08411 A18 2.09561 -0.00183 0.00000 -0.00774 -0.00748 2.08814 A19 1.92088 0.00015 0.00000 0.00381 0.00388 1.92476 A20 1.86497 0.00114 0.00000 0.00176 0.00161 1.86658 A21 1.97151 -0.00181 0.00000 -0.00810 -0.00799 1.96352 A22 1.85118 -0.00038 0.00000 -0.00075 -0.00074 1.85044 A23 1.94944 0.00088 0.00000 0.00221 0.00196 1.95140 A24 1.89978 0.00013 0.00000 0.00148 0.00168 1.90146 A25 1.96575 0.00042 0.00000 -0.00024 0.00000 1.96575 A26 1.90382 0.00015 0.00000 -0.00267 -0.00288 1.90094 A27 1.88892 -0.00021 0.00000 0.00381 0.00384 1.89275 A28 1.95236 -0.00032 0.00000 0.01177 0.01162 1.96398 A29 1.90743 -0.00004 0.00000 -0.00373 -0.00371 1.90372 A30 1.84036 -0.00002 0.00000 -0.00975 -0.00970 1.83066 A31 1.87654 -0.00061 0.00000 0.01930 0.01940 1.89595 A32 1.54023 0.00132 0.00000 0.01183 0.01162 1.55185 A33 1.87406 -0.00052 0.00000 0.02521 0.02662 1.90068 A34 2.20752 -0.00067 0.00000 -0.00865 -0.00862 2.19890 A35 1.89994 0.00074 0.00000 -0.00963 -0.01262 1.88732 A36 1.99766 -0.00030 0.00000 -0.01666 -0.01583 1.98183 A37 1.85496 -0.00003 0.00000 -0.03055 -0.03067 1.82429 A38 1.53395 -0.00043 0.00000 -0.02685 -0.02687 1.50708 A39 1.86100 0.00095 0.00000 0.01805 0.01980 1.88080 A40 2.21493 0.00052 0.00000 0.01756 0.01734 2.23226 A41 1.90652 -0.00067 0.00000 0.00517 0.00280 1.90932 A42 2.00863 -0.00003 0.00000 0.00271 0.00384 2.01247 A43 1.92074 0.00003 0.00000 -0.00164 -0.00177 1.91897 A44 1.91705 0.00014 0.00000 0.00292 0.00524 1.92229 A45 1.91320 0.00017 0.00000 -0.00196 0.00022 1.91342 A46 1.91813 0.00004 0.00000 0.00557 0.00720 1.92533 A47 1.91737 -0.00001 0.00000 0.00486 0.00669 1.92406 A48 1.87687 -0.00037 0.00000 -0.00990 -0.01788 1.85899 A49 1.86689 -0.00023 0.00000 -0.00894 -0.01896 1.84792 A50 1.86426 0.00054 0.00000 -0.01347 -0.02342 1.84084 D1 -3.01150 0.00053 0.00000 0.00115 0.00078 -3.01072 D2 0.61630 0.00052 0.00000 0.01294 0.01277 0.62907 D3 -1.16072 -0.00022 0.00000 -0.00632 -0.00676 -1.16748 D4 -0.11378 0.00036 0.00000 -0.02348 -0.02361 -0.13739 D5 -2.76916 0.00035 0.00000 -0.01168 -0.01163 -2.78078 D6 1.73700 -0.00039 0.00000 -0.03094 -0.03115 1.70585 D7 0.01489 -0.00017 0.00000 -0.02117 -0.02118 -0.00629 D8 2.90190 0.00006 0.00000 -0.01973 -0.01965 2.88225 D9 -2.88466 -0.00008 0.00000 0.00361 0.00342 -2.88123 D10 0.00235 0.00015 0.00000 0.00505 0.00496 0.00731 D11 -2.84877 0.00123 0.00000 -0.01371 -0.01368 -2.86245 D12 1.43189 0.00099 0.00000 -0.01569 -0.01564 1.41625 D13 -0.65671 0.00115 0.00000 -0.01390 -0.01408 -0.67078 D14 0.75983 0.00077 0.00000 -0.00245 -0.00250 0.75733 D15 -1.24270 0.00053 0.00000 -0.00443 -0.00446 -1.24716 D16 2.95189 0.00069 0.00000 -0.00264 -0.00290 2.94899 D17 -1.02709 -0.00002 0.00000 0.00292 0.00258 -1.02451 D18 -3.02962 -0.00026 0.00000 0.00094 0.00062 -3.02900 D19 1.16497 -0.00010 0.00000 0.00272 0.00219 1.16716 D20 0.98065 -0.00191 0.00000 -0.04332 -0.04334 0.93732 D21 -1.25142 -0.00157 0.00000 -0.04251 -0.04296 -1.29438 D22 3.02262 -0.00163 0.00000 -0.03172 -0.03356 2.98906 D23 3.10972 -0.00065 0.00000 -0.03781 -0.03744 3.07229 D24 0.87765 -0.00030 0.00000 -0.03700 -0.03706 0.84059 D25 -1.13150 -0.00037 0.00000 -0.02621 -0.02766 -1.15916 D26 -1.13960 -0.00009 0.00000 -0.02897 -0.02899 -1.16859 D27 2.91151 0.00026 0.00000 -0.02817 -0.02862 2.88290 D28 0.90236 0.00019 0.00000 -0.01738 -0.01921 0.88315 D29 2.98198 0.00031 0.00000 0.00105 0.00105 2.98304 D30 0.09553 -0.00007 0.00000 -0.00035 -0.00044 0.09509 D31 -0.57995 -0.00066 0.00000 0.02832 0.02855 -0.55140 D32 2.81678 -0.00104 0.00000 0.02692 0.02705 2.84384 D33 1.11716 0.00043 0.00000 0.00791 0.00801 1.12517 D34 -1.76929 0.00004 0.00000 0.00651 0.00651 -1.76278 D35 0.48017 0.00123 0.00000 -0.03161 -0.03176 0.44842 D36 2.65878 0.00122 0.00000 -0.01853 -0.01884 2.63995 D37 -1.63051 0.00116 0.00000 -0.02938 -0.02972 -1.66023 D38 -3.06712 0.00009 0.00000 -0.00279 -0.00274 -3.06986 D39 -0.88851 0.00008 0.00000 0.01030 0.01018 -0.87833 D40 1.10538 0.00002 0.00000 -0.00056 -0.00070 1.10468 D41 -1.27482 -0.00027 0.00000 -0.01023 -0.00957 -1.28439 D42 0.90379 -0.00028 0.00000 0.00286 0.00335 0.90714 D43 2.89768 -0.00034 0.00000 -0.00800 -0.00754 2.89015 D44 -0.99659 -0.00114 0.00000 -0.04638 -0.04688 -1.04347 D45 1.23691 -0.00074 0.00000 -0.04253 -0.04171 1.19519 D46 -3.02902 -0.00081 0.00000 -0.04626 -0.04443 -3.07345 D47 -3.12668 0.00008 0.00000 -0.03921 -0.04009 3.11642 D48 -0.89318 0.00048 0.00000 -0.03536 -0.03492 -0.92810 D49 1.12408 0.00041 0.00000 -0.03909 -0.03763 1.08645 D50 1.11966 0.00072 0.00000 -0.01895 -0.01935 1.10031 D51 -2.93003 0.00112 0.00000 -0.01509 -0.01419 -2.94421 D52 -0.91277 0.00105 0.00000 -0.01883 -0.01690 -0.92967 D53 0.10722 0.00052 0.00000 0.04108 0.04090 0.14811 D54 -2.04459 0.00025 0.00000 0.03582 0.03578 -2.00881 D55 2.20728 0.00050 0.00000 0.04317 0.04319 2.25047 D56 2.28381 0.00001 0.00000 0.04161 0.04141 2.32523 D57 0.13201 -0.00026 0.00000 0.03635 0.03630 0.16831 D58 -1.89931 -0.00001 0.00000 0.04371 0.04371 -1.85560 D59 -1.96123 0.00013 0.00000 0.04290 0.04270 -1.91854 D60 2.17015 -0.00014 0.00000 0.03764 0.03758 2.20773 D61 0.13883 0.00011 0.00000 0.04500 0.04499 0.18382 D62 0.02343 -0.00142 0.00000 0.02473 0.02448 0.04791 D63 -1.71956 -0.00105 0.00000 0.07755 0.07808 -1.64148 D64 2.02507 -0.00065 0.00000 0.03240 0.03293 2.05800 D65 1.78901 -0.00047 0.00000 0.05215 0.05162 1.84063 D66 0.04602 -0.00010 0.00000 0.10497 0.10522 0.15124 D67 -2.49254 0.00030 0.00000 0.05982 0.06008 -2.43246 D68 -2.00155 -0.00086 0.00000 -0.01026 -0.01077 -2.01232 D69 2.53864 -0.00050 0.00000 0.04256 0.04283 2.58148 D70 0.00008 -0.00010 0.00000 -0.00259 -0.00231 -0.00223 D71 -1.94458 0.00069 0.00000 0.11707 0.11692 -1.82766 D72 0.08200 0.00008 0.00000 0.14825 0.14754 0.22954 D73 2.66045 -0.00048 0.00000 0.09706 0.09654 2.75699 D74 1.91586 0.00020 0.00000 -0.16711 -0.16679 1.74907 D75 -0.08188 0.00007 0.00000 -0.14340 -0.14261 -0.22449 D76 -2.69903 0.00017 0.00000 -0.18823 -0.18671 -2.88574 D77 -2.21231 -0.00003 0.00000 -0.22818 -0.22692 -2.43923 D78 1.95530 -0.00018 0.00000 -0.23159 -0.23279 1.72250 D79 -0.13132 0.00003 0.00000 -0.23473 -0.23424 -0.36556 D80 2.21466 0.00001 0.00000 0.22920 0.22771 2.44238 D81 -1.95588 0.00016 0.00000 0.22900 0.22991 -1.72597 D82 0.13122 -0.00002 0.00000 0.23260 0.23170 0.36292 Item Value Threshold Converged? Maximum Force 0.018717 0.000450 NO RMS Force 0.001752 0.000300 NO Maximum Displacement 0.526844 0.001800 NO RMS Displacement 0.071033 0.001200 NO Predicted change in Energy=-5.696163D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.567072 1.539043 -0.044795 2 6 0 -2.564716 2.177392 0.731940 3 6 0 -2.411494 -0.545748 0.745575 4 6 0 -1.522666 0.127484 -0.014345 5 1 0 -1.034435 2.084612 -0.820260 6 1 0 -2.712770 3.252647 0.642249 7 1 0 -2.475995 -1.628986 0.655686 8 1 0 -0.946026 -0.405789 -0.768642 9 6 0 -2.940339 1.573996 2.071833 10 1 0 -3.892603 1.988183 2.421306 11 1 0 -2.182197 1.904031 2.795582 12 6 0 -2.963935 0.018399 2.038829 13 1 0 -3.966657 -0.389638 2.204463 14 1 0 -2.360202 -0.368042 2.873082 15 6 0 -4.420119 1.507180 -0.364801 16 6 0 -4.403963 0.121177 -0.458503 17 6 0 -6.023706 0.685824 0.982594 18 1 0 -4.177669 2.197903 -1.155059 19 1 0 -4.033470 -0.481739 -1.267851 20 1 0 -7.117854 0.661591 0.952915 21 1 0 -5.674819 0.618748 2.024017 22 8 0 -5.543773 1.879804 0.377061 23 8 0 -5.498556 -0.398474 0.214556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416369 0.000000 3 C 2.384132 2.727482 0.000000 4 C 1.412586 2.417630 1.349346 0.000000 5 H 1.087517 2.181672 3.356624 2.172147 0.000000 6 H 2.172808 1.089099 3.811725 3.407948 2.513970 7 H 3.369454 3.808176 1.088873 2.107834 4.248214 8 H 2.166108 3.397754 2.111880 1.088971 2.492505 9 C 2.523331 1.516738 2.555769 2.907634 3.501057 10 H 3.419280 2.157091 3.379728 3.874429 4.322750 11 H 2.929051 2.116523 3.202581 3.389218 3.797931 12 C 2.933441 2.555110 1.515243 2.510913 4.020771 13 H 3.812739 3.274662 2.138050 3.341200 4.885570 14 H 3.574917 3.332499 2.135532 3.047006 4.627520 15 C 2.871114 2.257110 3.079289 3.228253 3.464640 16 C 3.198351 3.004664 2.421678 2.915336 3.916588 17 C 4.652429 3.775211 3.823744 4.643812 5.486321 18 H 2.912387 2.482499 3.776163 3.554842 3.163044 19 H 3.415047 3.636947 2.586268 2.871683 3.972494 20 H 5.707585 4.803910 4.863176 5.703244 6.494392 21 H 4.690470 3.711007 3.693203 4.651519 5.636651 22 O 4.013506 3.014843 3.978727 4.403762 4.670080 23 O 4.390649 3.938298 3.135860 4.017054 5.212000 6 7 8 9 10 6 H 0.000000 7 H 4.887390 0.000000 8 H 4.300716 2.421926 0.000000 9 C 2.216612 3.532730 3.995639 0.000000 10 H 2.481112 4.267096 4.958748 1.095668 0.000000 11 H 2.595596 4.140976 4.423470 1.098870 1.752898 12 C 3.531838 2.205686 3.483359 1.556126 2.211054 13 H 4.156800 2.481283 4.238375 2.219635 2.388836 14 H 4.267354 2.553474 3.906849 2.179466 2.846779 15 C 2.641182 3.828388 3.986460 2.851561 2.876114 16 C 3.725304 2.832234 3.511582 3.264273 3.469942 17 C 4.203179 4.248702 5.480992 3.388576 2.882297 18 H 2.547298 4.562847 4.167979 3.511849 3.593833 19 H 4.397541 2.727984 3.128464 4.071176 4.441873 20 H 5.120044 5.184780 6.495731 4.419966 3.783949 21 H 4.197671 4.142114 5.586600 2.896924 2.282430 22 O 3.157467 4.669100 5.260783 3.121480 2.630028 23 O 4.612398 3.293119 4.657495 3.726204 3.625599 11 12 13 14 15 11 H 0.000000 12 C 2.177016 0.000000 13 H 2.965575 1.095162 0.000000 14 H 2.280353 1.099912 1.740176 0.000000 15 C 3.892789 3.180311 3.225627 4.271253 0.000000 16 C 4.324799 2.884599 2.746554 3.939004 1.389261 17 C 4.419067 3.305040 2.623173 4.255096 2.249797 18 H 4.435746 4.052692 4.245738 5.110106 1.077213 19 H 5.062668 3.511151 3.474178 4.467670 2.218287 20 H 5.412929 4.341422 3.549860 5.232823 3.119162 21 H 3.800747 2.776604 1.991788 3.561088 2.840781 22 O 4.141259 3.589131 3.313165 4.627964 1.397070 23 O 4.791813 3.150565 2.511280 4.113144 2.264994 16 17 18 19 20 16 C 0.000000 17 C 2.240347 0.000000 18 H 2.202088 3.203716 0.000000 19 H 1.075090 3.223158 2.685889 0.000000 20 H 3.106341 1.094819 3.930458 3.968933 0.000000 21 H 2.832941 1.100356 3.852495 3.839465 1.797623 22 O 2.256125 1.422179 2.077214 3.250174 2.072048 23 O 1.386066 1.428764 3.218969 2.085891 2.071482 21 22 23 21 H 0.000000 22 O 2.078437 0.000000 23 O 2.083257 2.284513 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 -2.096760 -0.664298 -0.784300 2 6 0 -1.152799 -1.366450 0.004383 3 6 0 -1.243552 1.355529 0.151874 4 6 0 -2.109964 0.744580 -0.682876 5 1 0 -2.603792 -1.156102 -1.611187 6 1 0 -1.025466 -2.439212 -0.133837 7 1 0 -1.149780 2.439928 0.121367 8 1 0 -2.637036 1.329933 -1.434817 9 6 0 -0.828475 -0.841491 1.389924 10 1 0 0.095980 -1.297040 1.761874 11 1 0 -1.628102 -1.188287 2.059136 12 6 0 -0.767383 0.712670 1.438714 13 1 0 0.235329 1.086044 1.672251 14 1 0 -1.401607 1.071654 2.262545 15 6 0 0.768385 -0.689162 -0.967666 16 6 0 0.788794 0.699768 -0.990084 17 6 0 2.323585 0.021656 0.494414 18 1 0 0.548485 -1.332550 -1.803181 19 1 0 0.471841 1.352174 -1.783636 20 1 0 3.418157 0.019402 0.517531 21 1 0 1.926460 0.044785 1.520348 22 8 0 1.845997 -1.127468 -0.194075 23 8 0 1.861323 1.156527 -0.240261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8977871 1.0107444 0.9521686 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5248444708 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999685 -0.024153 0.005685 -0.003716 Ang= -2.88 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485459448 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0093 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 -0.016960624 0.011597300 0.013212064 2 6 0.017281005 -0.010429416 -0.012147283 3 6 -0.018828139 -0.018797760 0.019922999 4 6 0.017642990 0.017029920 -0.018414044 5 1 -0.000121794 0.000442190 0.000437965 6 1 0.001351602 -0.000296410 -0.000586415 7 1 -0.000713286 -0.000508047 -0.000407734 8 1 0.001234583 0.000747044 0.000091088 9 6 0.000804280 -0.000502946 -0.000484856 10 1 -0.000092373 -0.000115740 -0.000472498 11 1 -0.000554778 0.000215946 0.000405849 12 6 0.001339269 -0.000913462 0.000557535 13 1 0.001041418 0.000091343 0.000484129 14 1 0.000772034 0.000153047 -0.000814889 15 6 -0.001241990 -0.002736866 -0.002550659 16 6 0.000069207 0.003089560 -0.001396974 17 6 -0.002512999 0.000307467 -0.002522410 18 1 0.000443808 0.000715135 0.000120872 19 1 -0.000198760 -0.001145141 -0.000161157 20 1 0.000130780 0.000233331 -0.001212058 21 1 -0.000710664 0.000298691 -0.001564738 22 8 -0.000466328 0.000629949 0.002820083 23 8 0.000290759 -0.000105137 0.004683128 ------------------------------------------------------------------- Cartesian Forces: Max 0.019922999 RMS 0.006902064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026992304 RMS 0.003134645 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03860 0.00006 0.00140 0.00510 0.00755 Eigenvalues --- 0.01413 0.01555 0.01784 0.01956 0.02184 Eigenvalues --- 0.02537 0.02895 0.03260 0.03338 0.03530 Eigenvalues --- 0.03732 0.03966 0.04069 0.04288 0.04447 Eigenvalues --- 0.04703 0.05482 0.05592 0.06221 0.06768 Eigenvalues --- 0.07008 0.07830 0.07926 0.08757 0.09429 Eigenvalues --- 0.09666 0.09888 0.10869 0.11051 0.11170 Eigenvalues --- 0.11945 0.12042 0.14883 0.17743 0.19460 Eigenvalues --- 0.22716 0.22787 0.24212 0.25856 0.28020 Eigenvalues --- 0.28516 0.31891 0.32147 0.33249 0.33529 Eigenvalues --- 0.33583 0.34004 0.34277 0.34497 0.34593 Eigenvalues --- 0.34866 0.34867 0.35182 0.35421 0.35827 Eigenvalues --- 0.36532 0.39879 0.55265 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D76 D67 1 -0.62291 -0.55247 -0.14872 0.12944 0.12822 D73 R17 D32 D31 D5 1 -0.12479 0.12047 -0.11490 -0.11245 0.11239 RFO step: Lambda0=2.222048526D-04 Lambda=-5.90761620D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03786141 RMS(Int)= 0.00076042 Iteration 2 RMS(Cart)= 0.00100228 RMS(Int)= 0.00011901 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00011901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67655 -0.02107 0.00000 -0.06284 -0.06281 2.61374 R2 2.66940 -0.00088 0.00000 -0.00838 -0.00833 2.66107 R3 2.05511 -0.00015 0.00000 0.00117 0.00117 2.05628 R4 2.05810 -0.00043 0.00000 -0.00027 -0.00027 2.05783 R5 2.86622 0.00221 0.00000 0.00328 0.00327 2.86949 R6 4.26532 0.00358 0.00000 -0.01232 -0.01235 4.25297 R7 2.54989 0.02699 0.00000 0.07771 0.07772 2.62762 R8 2.05767 0.00058 0.00000 0.00010 0.00010 2.05777 R9 2.86339 -0.00314 0.00000 -0.00546 -0.00553 2.85786 R10 4.57631 0.00163 0.00000 -0.05518 -0.05513 4.52118 R11 2.05786 0.00023 0.00000 -0.00107 -0.00107 2.05678 R12 2.07051 -0.00011 0.00000 -0.00013 -0.00013 2.07038 R13 2.07656 -0.00005 0.00000 -0.00024 -0.00024 2.07632 R14 2.94065 0.00092 0.00000 0.00276 0.00267 2.94332 R15 2.06956 -0.00092 0.00000 -0.00026 -0.00026 2.06930 R16 2.07853 -0.00025 0.00000 -0.00099 -0.00099 2.07754 R17 2.62532 0.00046 0.00000 0.00094 0.00106 2.62638 R18 2.03564 0.00047 0.00000 0.00125 0.00125 2.03688 R19 2.64008 0.00216 0.00000 0.00360 0.00361 2.64368 R20 2.03162 0.00069 0.00000 0.00220 0.00220 2.03383 R21 2.61929 0.00216 0.00000 0.00914 0.00917 2.62846 R22 2.06891 -0.00010 0.00000 0.00142 0.00142 2.07033 R23 2.07937 -0.00172 0.00000 -0.00353 -0.00353 2.07584 R24 2.68753 -0.00154 0.00000 -0.00173 -0.00179 2.68573 R25 2.69997 -0.00112 0.00000 -0.00464 -0.00469 2.69529 A1 2.04957 0.00511 0.00000 0.01368 0.01351 2.06307 A2 2.10589 -0.00305 0.00000 -0.00380 -0.00379 2.10210 A3 2.09587 -0.00187 0.00000 -0.00539 -0.00541 2.09046 A4 2.08927 -0.00308 0.00000 -0.01322 -0.01317 2.07610 A5 2.07099 0.00221 0.00000 0.00823 0.00816 2.07915 A6 1.75047 0.00135 0.00000 -0.00338 -0.00342 1.74705 A7 2.01734 0.00039 0.00000 0.00019 0.00015 2.01749 A8 1.71267 -0.00015 0.00000 0.00490 0.00495 1.71762 A9 1.67855 -0.00015 0.00000 0.00914 0.00906 1.68762 A10 2.08160 0.00316 0.00000 0.00236 0.00238 2.08398 A11 2.13538 -0.00379 0.00000 -0.02541 -0.02541 2.10998 A12 1.69566 -0.00405 0.00000 -0.00845 -0.00835 1.68731 A13 2.00341 0.00077 0.00000 0.01649 0.01631 2.01972 A14 1.75604 0.00038 0.00000 0.00397 0.00378 1.75982 A15 1.59266 0.00323 0.00000 0.02178 0.02175 1.61441 A16 2.08289 -0.00474 0.00000 -0.01023 -0.01043 2.07246 A17 2.08411 0.00123 0.00000 0.00670 0.00669 2.09080 A18 2.08814 0.00352 0.00000 0.00820 0.00821 2.09635 A19 1.92476 -0.00012 0.00000 -0.00145 -0.00130 1.92347 A20 1.86658 -0.00155 0.00000 -0.00100 -0.00106 1.86552 A21 1.96352 0.00272 0.00000 0.00588 0.00572 1.96924 A22 1.85044 0.00034 0.00000 -0.00150 -0.00153 1.84891 A23 1.95140 -0.00162 0.00000 -0.00256 -0.00257 1.94883 A24 1.90146 0.00009 0.00000 0.00028 0.00038 1.90184 A25 1.96575 -0.00180 0.00000 -0.00132 -0.00158 1.96417 A26 1.90094 -0.00002 0.00000 0.00142 0.00137 1.90231 A27 1.89275 0.00091 0.00000 0.00093 0.00111 1.89386 A28 1.96398 0.00069 0.00000 -0.00834 -0.00818 1.95580 A29 1.90372 0.00057 0.00000 0.00282 0.00281 1.90653 A30 1.83066 -0.00020 0.00000 0.00525 0.00522 1.83587 A31 1.89595 -0.00037 0.00000 -0.01100 -0.01104 1.88490 A32 1.55185 -0.00196 0.00000 0.00488 0.00500 1.55685 A33 1.90068 0.00290 0.00000 0.00675 0.00675 1.90743 A34 2.19890 0.00180 0.00000 0.00556 0.00558 2.20448 A35 1.88732 -0.00113 0.00000 0.00374 0.00370 1.89102 A36 1.98183 -0.00073 0.00000 -0.00956 -0.00954 1.97229 A37 1.82429 0.00045 0.00000 0.01735 0.01723 1.84152 A38 1.50708 -0.00020 0.00000 -0.00237 -0.00241 1.50467 A39 1.88080 0.00025 0.00000 0.01155 0.01174 1.89253 A40 2.23226 0.00010 0.00000 0.00091 0.00088 2.23314 A41 1.90932 -0.00019 0.00000 -0.00392 -0.00429 1.90503 A42 2.01247 -0.00016 0.00000 -0.01112 -0.01110 2.00137 A43 1.91897 0.00053 0.00000 0.00336 0.00335 1.92232 A44 1.92229 0.00007 0.00000 -0.00221 -0.00206 1.92023 A45 1.91342 0.00023 0.00000 0.00158 0.00171 1.91513 A46 1.92533 -0.00084 0.00000 -0.00428 -0.00422 1.92111 A47 1.92406 -0.00041 0.00000 -0.00451 -0.00441 1.91965 A48 1.85899 0.00041 0.00000 0.00608 0.00562 1.86461 A49 1.84792 0.00119 0.00000 0.00741 0.00684 1.85476 A50 1.84084 0.00053 0.00000 0.01101 0.01054 1.85137 D1 -3.01072 -0.00058 0.00000 -0.00360 -0.00358 -3.01430 D2 0.62907 0.00035 0.00000 0.00684 0.00688 0.63595 D3 -1.16748 -0.00097 0.00000 -0.00448 -0.00435 -1.17183 D4 -0.13739 -0.00003 0.00000 0.01415 0.01413 -0.12326 D5 -2.78078 0.00091 0.00000 0.02459 0.02459 -2.75619 D6 1.70585 -0.00041 0.00000 0.01326 0.01337 1.71922 D7 -0.00629 -0.00021 0.00000 -0.00126 -0.00119 -0.00748 D8 2.88225 0.00035 0.00000 0.02063 0.02058 2.90283 D9 -2.88123 -0.00056 0.00000 -0.01913 -0.01902 -2.90025 D10 0.00731 0.00000 0.00000 0.00276 0.00275 0.01006 D11 -2.86245 -0.00191 0.00000 0.00940 0.00934 -2.85310 D12 1.41625 -0.00140 0.00000 0.01245 0.01238 1.42863 D13 -0.67078 -0.00209 0.00000 0.00931 0.00924 -0.66154 D14 0.75733 -0.00001 0.00000 0.02330 0.02329 0.78062 D15 -1.24716 0.00050 0.00000 0.02636 0.02633 -1.22083 D16 2.94899 -0.00019 0.00000 0.02321 0.02320 2.97219 D17 -1.02451 0.00016 0.00000 0.01304 0.01300 -1.01151 D18 -3.02900 0.00066 0.00000 0.01610 0.01604 -3.01296 D19 1.16716 -0.00003 0.00000 0.01296 0.01290 1.18005 D20 0.93732 0.00348 0.00000 0.03859 0.03855 0.97586 D21 -1.29438 0.00243 0.00000 0.03318 0.03311 -1.26127 D22 2.98906 0.00354 0.00000 0.04065 0.04049 3.02955 D23 3.07229 0.00057 0.00000 0.02517 0.02518 3.09747 D24 0.84059 -0.00048 0.00000 0.01976 0.01975 0.86034 D25 -1.15916 0.00063 0.00000 0.02723 0.02713 -1.13203 D26 -1.16859 0.00091 0.00000 0.02828 0.02833 -1.14026 D27 2.88290 -0.00014 0.00000 0.02287 0.02290 2.90579 D28 0.88315 0.00097 0.00000 0.03034 0.03028 0.91343 D29 2.98304 -0.00065 0.00000 -0.00348 -0.00374 2.97930 D30 0.09509 -0.00087 0.00000 -0.02520 -0.02534 0.06975 D31 -0.55140 -0.00001 0.00000 -0.01934 -0.01942 -0.57082 D32 2.84384 -0.00024 0.00000 -0.04106 -0.04103 2.80281 D33 1.12517 0.00049 0.00000 -0.00363 -0.00371 1.12146 D34 -1.76278 0.00027 0.00000 -0.02535 -0.02532 -1.78809 D35 0.44842 -0.00114 0.00000 0.03420 0.03396 0.48238 D36 2.63995 -0.00157 0.00000 0.02347 0.02326 2.66320 D37 -1.66023 -0.00134 0.00000 0.03086 0.03068 -1.62955 D38 -3.06986 0.00002 0.00000 0.01657 0.01636 -3.05350 D39 -0.87833 -0.00040 0.00000 0.00584 0.00565 -0.87268 D40 1.10468 -0.00017 0.00000 0.01322 0.01308 1.11775 D41 -1.28439 0.00208 0.00000 0.03340 0.03355 -1.25084 D42 0.90714 0.00165 0.00000 0.02267 0.02284 0.92998 D43 2.89015 0.00188 0.00000 0.03006 0.03027 2.92041 D44 -1.04347 0.00278 0.00000 0.03701 0.03699 -1.00648 D45 1.19519 0.00288 0.00000 0.03943 0.03943 1.23462 D46 -3.07345 0.00267 0.00000 0.02789 0.02787 -3.04558 D47 3.11642 0.00056 0.00000 0.03600 0.03599 -3.13077 D48 -0.92810 0.00066 0.00000 0.03842 0.03843 -0.88966 D49 1.08645 0.00045 0.00000 0.02688 0.02688 1.11332 D50 1.10031 -0.00097 0.00000 0.01391 0.01383 1.11414 D51 -2.94421 -0.00087 0.00000 0.01633 0.01627 -2.92794 D52 -0.92967 -0.00108 0.00000 0.00480 0.00471 -0.92496 D53 0.14811 -0.00162 0.00000 -0.03961 -0.03979 0.10832 D54 -2.00881 -0.00072 0.00000 -0.03400 -0.03411 -2.04292 D55 2.25047 -0.00124 0.00000 -0.03735 -0.03748 2.21299 D56 2.32523 -0.00095 0.00000 -0.03899 -0.03910 2.28613 D57 0.16831 -0.00005 0.00000 -0.03339 -0.03342 0.13488 D58 -1.85560 -0.00057 0.00000 -0.03674 -0.03680 -1.89240 D59 -1.91854 -0.00142 0.00000 -0.04217 -0.04225 -1.96078 D60 2.20773 -0.00052 0.00000 -0.03656 -0.03657 2.17116 D61 0.18382 -0.00104 0.00000 -0.03991 -0.03994 0.14388 D62 0.04791 0.00211 0.00000 -0.02252 -0.02270 0.02521 D63 -1.64148 0.00198 0.00000 -0.03386 -0.03395 -1.67542 D64 2.05800 0.00254 0.00000 -0.00212 -0.00219 2.05581 D65 1.84063 0.00011 0.00000 -0.02218 -0.02229 1.81834 D66 0.15124 -0.00003 0.00000 -0.03352 -0.03354 0.11771 D67 -2.43246 0.00054 0.00000 -0.00178 -0.00178 -2.43424 D68 -2.01232 -0.00050 0.00000 -0.02658 -0.02668 -2.03900 D69 2.58148 -0.00064 0.00000 -0.03792 -0.03793 2.54354 D70 -0.00223 -0.00007 0.00000 -0.00618 -0.00617 -0.00841 D71 -1.82766 -0.00157 0.00000 -0.02193 -0.02187 -1.84953 D72 0.22954 -0.00105 0.00000 -0.02922 -0.02923 0.20031 D73 2.75699 -0.00040 0.00000 -0.02703 -0.02704 2.72995 D74 1.74907 0.00180 0.00000 0.06266 0.06265 1.81171 D75 -0.22449 0.00124 0.00000 0.03829 0.03839 -0.18610 D76 -2.88574 0.00163 0.00000 0.06169 0.06159 -2.82415 D77 -2.43923 0.00105 0.00000 0.04846 0.04852 -2.39070 D78 1.72250 0.00089 0.00000 0.04853 0.04845 1.77095 D79 -0.36556 0.00160 0.00000 0.05269 0.05273 -0.31283 D80 2.44238 -0.00134 0.00000 -0.05381 -0.05391 2.38846 D81 -1.72597 -0.00080 0.00000 -0.05150 -0.05147 -1.77744 D82 0.36292 -0.00179 0.00000 -0.05552 -0.05564 0.30728 Item Value Threshold Converged? Maximum Force 0.026992 0.000450 NO RMS Force 0.003135 0.000300 NO Maximum Displacement 0.200307 0.001800 NO RMS Displacement 0.037712 0.001200 NO Predicted change in Energy=-3.097273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590109 1.555392 -0.041640 2 6 0 -2.562570 2.162717 0.732010 3 6 0 -2.420427 -0.564115 0.744370 4 6 0 -1.519705 0.148978 -0.038966 5 1 0 -1.059010 2.121564 -0.804154 6 1 0 -2.707212 3.238746 0.647920 7 1 0 -2.478937 -1.646516 0.640718 8 1 0 -0.926904 -0.364266 -0.793810 9 6 0 -2.923908 1.555339 2.075985 10 1 0 -3.881663 1.955305 2.426799 11 1 0 -2.170121 1.902426 2.796102 12 6 0 -2.924447 -0.002056 2.054772 13 1 0 -3.916920 -0.415826 2.261835 14 1 0 -2.281928 -0.375552 2.864912 15 6 0 -4.411951 1.495328 -0.363192 16 6 0 -4.397341 0.106926 -0.424220 17 6 0 -6.066598 0.715769 0.958000 18 1 0 -4.163346 2.172044 -1.164479 19 1 0 -4.047392 -0.516569 -1.228655 20 1 0 -7.157674 0.697588 0.860525 21 1 0 -5.780817 0.675226 2.017887 22 8 0 -5.543890 1.892599 0.356551 23 8 0 -5.502168 -0.391448 0.258160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383134 0.000000 3 C 2.408226 2.730562 0.000000 4 C 1.408178 2.395228 1.390474 0.000000 5 H 1.088138 2.149927 3.385891 2.165375 0.000000 6 H 2.134735 1.088959 3.814879 3.380629 2.464384 7 H 3.392322 3.811245 1.088926 2.146135 4.278116 8 H 2.165800 3.374785 2.153265 1.088403 2.489360 9 C 2.502670 1.518467 2.553189 2.902181 3.477594 10 H 3.391805 2.157623 3.363518 3.862857 4.293492 11 H 2.917126 2.117130 3.218086 3.396356 3.774180 12 C 2.932754 2.562595 1.512316 2.525837 4.020333 13 H 3.821746 3.289910 2.136394 3.370360 4.899621 14 H 3.557416 3.327287 2.133410 3.047725 4.603604 15 C 2.840739 2.250575 3.071509 3.206692 3.439307 16 C 3.181977 2.988232 2.392506 2.903614 3.917597 17 C 4.662961 3.797756 3.870182 4.689289 5.491574 18 H 2.874470 2.481783 3.764046 3.514032 3.125586 19 H 3.426408 3.636960 2.557754 2.871848 4.008787 20 H 5.705043 4.824739 4.903763 5.735569 6.480167 21 H 4.751671 3.771369 3.801319 4.760741 5.687818 22 O 3.988063 3.016986 3.992726 4.403488 4.638298 23 O 4.379986 3.922950 3.124635 4.029933 5.213962 6 7 8 9 10 6 H 0.000000 7 H 4.890598 0.000000 8 H 4.269635 2.472011 0.000000 9 C 2.218149 3.536929 3.988563 0.000000 10 H 2.488165 4.258033 4.948064 1.095600 0.000000 11 H 2.586291 4.163656 4.423907 1.098741 1.751730 12 C 3.539664 2.214109 3.497970 1.557539 2.210413 13 H 4.174207 2.492070 4.275490 2.214972 2.377124 14 H 4.261346 2.569280 3.901598 2.182403 2.860767 15 C 2.639695 3.823031 3.973547 2.857877 2.876949 16 C 3.716762 2.808723 3.521725 3.243444 3.436675 17 C 4.212724 4.307247 5.536404 3.439661 2.909942 18 H 2.557923 4.547239 4.128538 3.523797 3.608822 19 H 4.406814 2.689124 3.154319 4.059022 4.415877 20 H 5.129259 5.237721 6.533517 4.487522 3.842826 21 H 4.230306 4.264914 5.704967 2.989967 2.326499 22 O 3.153371 4.690418 5.266244 3.151904 2.655721 23 O 4.598044 3.295676 4.694723 3.707006 3.582776 11 12 13 14 15 11 H 0.000000 12 C 2.178446 0.000000 13 H 2.951447 1.095026 0.000000 14 H 2.281758 1.099389 1.743136 0.000000 15 C 3.895211 3.209576 3.284559 4.296260 0.000000 16 C 4.307528 2.885601 2.778302 3.940323 1.389820 17 C 4.468703 3.404600 2.757102 4.376188 2.256351 18 H 4.442054 4.077397 4.300863 5.125034 1.077873 19 H 5.057109 3.508080 3.494380 4.460274 2.220284 20 H 5.483956 4.453756 3.702141 5.379786 3.110123 21 H 3.892141 2.935800 2.173480 3.750174 2.866339 22 O 4.163390 3.651733 3.406752 4.698593 1.398978 23 O 4.775515 3.166085 2.555058 4.143110 2.265960 16 17 18 19 20 16 C 0.000000 17 C 2.251143 0.000000 18 H 2.206231 3.201254 0.000000 19 H 1.076255 3.221384 2.691878 0.000000 20 H 3.101434 1.095572 3.903929 3.938617 0.000000 21 H 2.863713 1.098488 3.870934 3.868484 1.798812 22 O 2.261152 1.421229 2.073047 3.249073 2.070348 23 O 1.390921 1.426285 3.223017 2.083902 2.071121 21 22 23 21 H 0.000000 22 O 2.073202 0.000000 23 O 2.076554 2.286546 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 -2.067786 -0.752824 -0.734070 2 6 0 -1.145915 -1.355396 0.102660 3 6 0 -1.243628 1.372743 0.041999 4 6 0 -2.115091 0.654129 -0.768904 5 1 0 -2.568790 -1.329679 -1.508845 6 1 0 -1.014915 -2.435261 0.052035 7 1 0 -1.162142 2.451211 -0.084594 8 1 0 -2.660343 1.157359 -1.565196 9 6 0 -0.843227 -0.720284 1.448303 10 1 0 0.088805 -1.125898 1.857122 11 1 0 -1.638156 -1.037824 2.137135 12 6 0 -0.815996 0.835910 1.389605 13 1 0 0.171377 1.239576 1.637056 14 1 0 -1.492525 1.239198 2.156627 15 6 0 0.767334 -0.743691 -0.912418 16 6 0 0.778676 0.642822 -1.007567 17 6 0 2.365480 0.043301 0.472390 18 1 0 0.548570 -1.436304 -1.708809 19 1 0 0.480259 1.251328 -1.843625 20 1 0 3.460245 0.042461 0.430364 21 1 0 2.027044 0.114579 1.515009 22 8 0 1.854644 -1.140066 -0.126426 23 8 0 1.855541 1.141190 -0.281858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8989185 1.0053383 0.9463084 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6399106997 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999306 0.037091 0.002332 -0.002650 Ang= 4.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488032473 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0093 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 0.003537015 -0.002546153 -0.003325722 2 6 -0.003273968 0.002608923 0.003534590 3 6 0.003394346 0.002701818 -0.003730588 4 6 -0.003007323 -0.002616166 0.003307283 5 1 0.000080413 -0.000140997 -0.000143123 6 1 -0.000100295 0.000098134 0.000631101 7 1 0.000052744 0.000089806 -0.000289150 8 1 -0.000141748 -0.000060336 -0.000036714 9 6 0.000149477 0.000076884 -0.000088052 10 1 -0.000165555 -0.000112273 -0.000487114 11 1 -0.000438676 0.000172369 0.000335219 12 6 -0.000550405 -0.000086619 -0.000093063 13 1 -0.000476819 0.000030489 0.000587459 14 1 0.000582132 0.000133767 -0.000444850 15 6 -0.001611099 0.001523470 -0.000756370 16 6 -0.000460315 -0.001813078 0.000528955 17 6 -0.000246501 0.000094342 -0.001542434 18 1 0.000624734 -0.000208835 -0.000083336 19 1 -0.000683703 -0.000009047 -0.000063596 20 1 0.000099047 0.000022856 -0.000596826 21 1 -0.000043494 -0.000172848 0.000443451 22 8 0.001061408 0.000199465 0.000862310 23 8 0.001618584 0.000014030 0.001450568 ------------------------------------------------------------------- Cartesian Forces: Max 0.003730588 RMS 0.001435446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004892280 RMS 0.000634247 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04031 -0.00409 0.00250 0.00430 0.00695 Eigenvalues --- 0.01416 0.01577 0.01785 0.01962 0.02186 Eigenvalues --- 0.02550 0.02898 0.03261 0.03349 0.03534 Eigenvalues --- 0.03745 0.03977 0.04073 0.04291 0.04469 Eigenvalues --- 0.04716 0.05490 0.05605 0.06251 0.06769 Eigenvalues --- 0.07036 0.07831 0.07953 0.08756 0.09527 Eigenvalues --- 0.09674 0.09919 0.10891 0.11064 0.11181 Eigenvalues --- 0.11982 0.12050 0.14936 0.17827 0.19478 Eigenvalues --- 0.22817 0.22855 0.24255 0.25939 0.28082 Eigenvalues --- 0.29052 0.31894 0.32419 0.33297 0.33569 Eigenvalues --- 0.33940 0.34275 0.34335 0.34523 0.34717 Eigenvalues --- 0.34867 0.35164 0.35239 0.35507 0.36272 Eigenvalues --- 0.37085 0.39978 0.55283 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D76 D63 1 -0.62411 -0.54513 -0.15355 0.13903 -0.12309 R17 D73 D32 D67 D35 1 0.12297 -0.12274 -0.12119 0.11882 0.11448 RFO step: Lambda0=1.197799882D-05 Lambda=-5.02634937D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06098713 RMS(Int)= 0.00258378 Iteration 2 RMS(Cart)= 0.00330947 RMS(Int)= 0.00073939 Iteration 3 RMS(Cart)= 0.00000698 RMS(Int)= 0.00073937 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61374 0.00489 0.00000 0.03521 0.03573 2.64947 R2 2.66107 0.00010 0.00000 0.00528 0.00617 2.66724 R3 2.05628 0.00007 0.00000 -0.00023 -0.00023 2.05605 R4 2.05783 0.00006 0.00000 0.00077 0.00077 2.05861 R5 2.86949 -0.00067 0.00000 -0.00938 -0.00968 2.85980 R6 4.25297 -0.00013 0.00000 0.12570 0.12555 4.37852 R7 2.62762 -0.00439 0.00000 -0.04285 -0.04251 2.58510 R8 2.05777 -0.00006 0.00000 -0.00023 -0.00023 2.05754 R9 2.85786 0.00079 0.00000 0.00927 0.00915 2.86702 R10 4.52118 -0.00039 0.00000 -0.04185 -0.04191 4.47927 R11 2.05678 -0.00002 0.00000 0.00055 0.00055 2.05734 R12 2.07038 -0.00005 0.00000 -0.00046 -0.00046 2.06992 R13 2.07632 -0.00003 0.00000 0.00018 0.00018 2.07650 R14 2.94332 0.00003 0.00000 0.00180 0.00127 2.94459 R15 2.06930 0.00053 0.00000 0.00414 0.00414 2.07344 R16 2.07754 -0.00003 0.00000 -0.00081 -0.00081 2.07673 R17 2.62638 0.00124 0.00000 -0.00479 -0.00482 2.62155 R18 2.03688 0.00007 0.00000 -0.00162 -0.00162 2.03527 R19 2.64368 -0.00078 0.00000 -0.01357 -0.01317 2.63052 R20 2.03383 -0.00017 0.00000 -0.00001 -0.00001 2.03382 R21 2.62846 -0.00100 0.00000 -0.00951 -0.00972 2.61874 R22 2.07033 -0.00005 0.00000 0.00364 0.00364 2.07397 R23 2.07584 0.00042 0.00000 0.00318 0.00318 2.07902 R24 2.68573 -0.00007 0.00000 0.00504 0.00498 2.69071 R25 2.69529 -0.00026 0.00000 -0.00254 -0.00298 2.69231 A1 2.06307 -0.00093 0.00000 -0.00386 -0.00421 2.05887 A2 2.10210 0.00066 0.00000 0.00292 0.00305 2.10515 A3 2.09046 0.00026 0.00000 0.00162 0.00185 2.09232 A4 2.07610 0.00065 0.00000 0.01118 0.01140 2.08750 A5 2.07915 -0.00042 0.00000 0.01688 0.01549 2.09464 A6 1.74705 -0.00042 0.00000 -0.02157 -0.02165 1.72540 A7 2.01749 -0.00014 0.00000 -0.00505 -0.00513 2.01235 A8 1.71762 0.00010 0.00000 0.01779 0.01799 1.73560 A9 1.68762 0.00014 0.00000 -0.04318 -0.04305 1.64457 A10 2.08398 -0.00049 0.00000 -0.00524 -0.00458 2.07940 A11 2.10998 0.00048 0.00000 -0.00269 -0.00329 2.10669 A12 1.68731 0.00082 0.00000 0.04060 0.04037 1.72768 A13 2.01972 -0.00001 0.00000 0.00297 0.00282 2.02255 A14 1.75982 -0.00018 0.00000 -0.02377 -0.02348 1.73634 A15 1.61441 -0.00060 0.00000 -0.00586 -0.00592 1.60849 A16 2.07246 0.00094 0.00000 0.00798 0.00741 2.07986 A17 2.09080 -0.00035 0.00000 -0.00416 -0.00390 2.08689 A18 2.09635 -0.00057 0.00000 -0.00108 -0.00082 2.09553 A19 1.92347 -0.00002 0.00000 -0.01369 -0.01315 1.91032 A20 1.86552 0.00029 0.00000 0.01280 0.01319 1.87871 A21 1.96924 -0.00047 0.00000 0.00263 0.00108 1.97032 A22 1.84891 -0.00010 0.00000 -0.00769 -0.00787 1.84104 A23 1.94883 0.00033 0.00000 0.00172 0.00190 1.95073 A24 1.90184 -0.00001 0.00000 0.00440 0.00500 1.90684 A25 1.96417 0.00056 0.00000 0.00676 0.00543 1.96960 A26 1.90231 0.00020 0.00000 0.01587 0.01636 1.91867 A27 1.89386 -0.00048 0.00000 -0.02031 -0.01990 1.87396 A28 1.95580 -0.00040 0.00000 -0.01238 -0.01229 1.94351 A29 1.90653 -0.00011 0.00000 -0.00449 -0.00393 1.90260 A30 1.83587 0.00020 0.00000 0.01446 0.01434 1.85021 A31 1.88490 -0.00013 0.00000 -0.01290 -0.01444 1.87046 A32 1.55685 0.00033 0.00000 -0.01546 -0.01458 1.54227 A33 1.90743 -0.00048 0.00000 -0.05653 -0.05524 1.85219 A34 2.20448 -0.00015 0.00000 0.01458 0.01390 2.21838 A35 1.89102 0.00016 0.00000 0.01182 0.00993 1.90095 A36 1.97229 0.00014 0.00000 0.02966 0.02861 2.00090 A37 1.84152 -0.00004 0.00000 0.01341 0.01220 1.85372 A38 1.50467 -0.00014 0.00000 0.00883 0.00942 1.51409 A39 1.89253 0.00010 0.00000 -0.01507 -0.01407 1.87846 A40 2.23314 0.00015 0.00000 -0.00479 -0.00478 2.22835 A41 1.90503 -0.00008 0.00000 0.00357 0.00311 1.90814 A42 2.00137 -0.00001 0.00000 -0.00475 -0.00443 1.99694 A43 1.92232 0.00023 0.00000 0.00325 0.00319 1.92551 A44 1.92023 -0.00021 0.00000 -0.00647 -0.00541 1.91482 A45 1.91513 -0.00022 0.00000 -0.00005 0.00092 1.91605 A46 1.92111 -0.00013 0.00000 -0.00163 -0.00101 1.92011 A47 1.91965 -0.00039 0.00000 -0.01017 -0.00945 1.91020 A48 1.86461 0.00072 0.00000 0.01526 0.01191 1.87652 A49 1.85476 -0.00045 0.00000 0.00950 0.00608 1.86084 A50 1.85137 -0.00016 0.00000 0.01600 0.01124 1.86261 D1 -3.01430 0.00001 0.00000 0.01237 0.01228 -3.00202 D2 0.63595 -0.00015 0.00000 -0.03531 -0.03597 0.59997 D3 -1.17183 0.00008 0.00000 0.02391 0.02390 -1.14792 D4 -0.12326 -0.00003 0.00000 0.01563 0.01566 -0.10760 D5 -2.75619 -0.00018 0.00000 -0.03206 -0.03259 -2.78878 D6 1.71922 0.00004 0.00000 0.02717 0.02728 1.74650 D7 -0.00748 0.00004 0.00000 -0.00895 -0.00912 -0.01660 D8 2.90283 0.00005 0.00000 0.00413 0.00416 2.90699 D9 -2.90025 0.00001 0.00000 -0.01238 -0.01266 -2.91291 D10 0.01006 0.00003 0.00000 0.00070 0.00062 0.01068 D11 -2.85310 0.00053 0.00000 0.10866 0.10898 -2.74413 D12 1.42863 0.00050 0.00000 0.11764 0.11780 1.54643 D13 -0.66154 0.00059 0.00000 0.10223 0.10211 -0.55943 D14 0.78062 0.00016 0.00000 0.05820 0.05834 0.83896 D15 -1.22083 0.00012 0.00000 0.06719 0.06716 -1.15367 D16 2.97219 0.00022 0.00000 0.05177 0.05147 3.02366 D17 -1.01151 0.00001 0.00000 0.06155 0.06104 -0.95047 D18 -3.01296 -0.00003 0.00000 0.07054 0.06986 -2.94310 D19 1.18005 0.00007 0.00000 0.05512 0.05417 1.23423 D20 0.97586 -0.00038 0.00000 0.05314 0.05291 1.02877 D21 -1.26127 -0.00031 0.00000 0.04671 0.04688 -1.21439 D22 3.02955 -0.00052 0.00000 0.02885 0.02842 3.05797 D23 3.09747 0.00022 0.00000 0.06416 0.06397 -3.12174 D24 0.86034 0.00028 0.00000 0.05772 0.05794 0.91828 D25 -1.13203 0.00007 0.00000 0.03986 0.03948 -1.09255 D26 -1.14026 0.00013 0.00000 0.05286 0.05238 -1.08788 D27 2.90579 0.00019 0.00000 0.04643 0.04635 2.95214 D28 0.91343 -0.00002 0.00000 0.02857 0.02789 0.94131 D29 2.97930 0.00019 0.00000 0.00701 0.00732 2.98662 D30 0.06975 0.00014 0.00000 -0.00570 -0.00562 0.06413 D31 -0.57082 0.00014 0.00000 -0.00623 -0.00588 -0.57670 D32 2.80281 0.00009 0.00000 -0.01894 -0.01881 2.78400 D33 1.12146 0.00003 0.00000 0.01139 0.01140 1.13285 D34 -1.78809 -0.00002 0.00000 -0.00132 -0.00154 -1.78963 D35 0.48238 0.00028 0.00000 0.07304 0.07322 0.55560 D36 2.66320 0.00030 0.00000 0.07367 0.07352 2.73672 D37 -1.62955 0.00039 0.00000 0.08828 0.08822 -1.54133 D38 -3.05350 0.00012 0.00000 0.05849 0.05884 -2.99466 D39 -0.87268 0.00014 0.00000 0.05912 0.05914 -0.81353 D40 1.11775 0.00023 0.00000 0.07373 0.07385 1.19160 D41 -1.25084 -0.00038 0.00000 0.02935 0.02996 -1.22088 D42 0.92998 -0.00036 0.00000 0.02998 0.03026 0.96024 D43 2.92041 -0.00027 0.00000 0.04459 0.04496 2.96538 D44 -1.00648 -0.00027 0.00000 0.06395 0.06416 -0.94232 D45 1.23462 -0.00017 0.00000 0.06341 0.06388 1.29850 D46 -3.04558 -0.00021 0.00000 0.06015 0.06116 -2.98442 D47 -3.13077 0.00004 0.00000 0.06346 0.06344 -3.06733 D48 -0.88966 0.00014 0.00000 0.06293 0.06316 -0.82651 D49 1.11332 0.00010 0.00000 0.05966 0.06043 1.17375 D50 1.11414 0.00022 0.00000 0.06525 0.06504 1.17918 D51 -2.92794 0.00032 0.00000 0.06471 0.06476 -2.86318 D52 -0.92496 0.00028 0.00000 0.06145 0.06204 -0.86292 D53 0.10832 0.00015 0.00000 -0.10641 -0.10643 0.00189 D54 -2.04292 -0.00023 0.00000 -0.12305 -0.12274 -2.16566 D55 2.21299 -0.00017 0.00000 -0.13075 -0.13069 2.08230 D56 2.28613 0.00002 0.00000 -0.12127 -0.12161 2.16451 D57 0.13488 -0.00036 0.00000 -0.13792 -0.13792 -0.00304 D58 -1.89240 -0.00030 0.00000 -0.14562 -0.14587 -2.03827 D59 -1.96078 0.00009 0.00000 -0.12697 -0.12705 -2.08784 D60 2.17116 -0.00029 0.00000 -0.14361 -0.14336 2.02780 D61 0.14388 -0.00024 0.00000 -0.15131 -0.15131 -0.00743 D62 0.02521 -0.00072 0.00000 -0.07603 -0.07570 -0.05048 D63 -1.67542 -0.00056 0.00000 -0.09692 -0.09634 -1.77176 D64 2.05581 -0.00066 0.00000 -0.08479 -0.08415 1.97166 D65 1.81834 -0.00047 0.00000 -0.10009 -0.10047 1.71787 D66 0.11771 -0.00031 0.00000 -0.12098 -0.12112 -0.00341 D67 -2.43424 -0.00041 0.00000 -0.10885 -0.10893 -2.54317 D68 -2.03900 -0.00016 0.00000 -0.00826 -0.00816 -2.04716 D69 2.54354 0.00000 0.00000 -0.02916 -0.02880 2.51474 D70 -0.00841 -0.00010 0.00000 -0.01702 -0.01661 -0.02502 D71 -1.84953 0.00001 0.00000 -0.03979 -0.03925 -1.88878 D72 0.20031 -0.00033 0.00000 -0.07993 -0.08056 0.11976 D73 2.72995 -0.00020 0.00000 -0.00714 -0.00645 2.72350 D74 1.81171 0.00042 0.00000 0.11521 0.11433 1.92604 D75 -0.18610 0.00045 0.00000 0.10552 0.10584 -0.08026 D76 -2.82415 0.00030 0.00000 0.11637 0.11682 -2.70733 D77 -2.39070 0.00044 0.00000 0.13950 0.14004 -2.25066 D78 1.77095 0.00037 0.00000 0.14073 0.14024 1.91119 D79 -0.31283 0.00048 0.00000 0.14483 0.14513 -0.16770 D80 2.38846 -0.00044 0.00000 -0.15268 -0.15336 2.23511 D81 -1.77744 -0.00054 0.00000 -0.15519 -0.15485 -1.93229 D82 0.30728 -0.00049 0.00000 -0.15379 -0.15434 0.15294 Item Value Threshold Converged? Maximum Force 0.004892 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.248723 0.001800 NO RMS Displacement 0.060338 0.001200 NO Predicted change in Energy=-2.934424D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559974 1.561918 -0.036334 2 6 0 -2.536649 2.174394 0.761597 3 6 0 -2.401500 -0.557630 0.701845 4 6 0 -1.514250 0.151424 -0.060646 5 1 0 -1.017061 2.134838 -0.785191 6 1 0 -2.682782 3.252215 0.701029 7 1 0 -2.465532 -1.637093 0.574754 8 1 0 -0.926189 -0.353963 -0.824862 9 6 0 -2.954185 1.537623 2.069416 10 1 0 -3.954042 1.890599 2.344181 11 1 0 -2.283690 1.916391 2.853261 12 6 0 -2.879361 -0.018452 2.037027 13 1 0 -3.844178 -0.470401 2.299251 14 1 0 -2.167437 -0.358613 2.801987 15 6 0 -4.424751 1.469944 -0.381805 16 6 0 -4.412130 0.082740 -0.377853 17 6 0 -6.092022 0.760408 0.965615 18 1 0 -4.139157 2.119983 -1.191651 19 1 0 -4.119796 -0.574700 -1.178247 20 1 0 -7.170286 0.736648 0.762426 21 1 0 -5.907712 0.771252 2.050182 22 8 0 -5.514821 1.913437 0.361669 23 8 0 -5.467533 -0.383364 0.389778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402039 0.000000 3 C 2.396989 2.736018 0.000000 4 C 1.411444 2.411180 1.367978 0.000000 5 H 1.088017 2.168701 3.373031 2.169353 0.000000 6 H 2.159052 1.089367 3.820215 3.400076 2.496399 7 H 3.380404 3.816726 1.088803 2.123079 4.263213 8 H 2.166578 3.391610 2.132805 1.088695 2.490775 9 C 2.525588 1.513342 2.562381 2.920980 3.501128 10 H 3.392114 2.143389 3.331889 3.841941 4.298660 11 H 2.999862 2.122643 3.280739 3.492563 3.858808 12 C 2.921844 2.559833 1.517160 2.508509 4.008707 13 H 3.847448 3.327004 2.154213 3.374070 4.928858 14 H 3.480447 3.273475 2.122496 2.980178 4.517578 15 C 2.886997 2.317012 3.062499 3.211332 3.495305 16 C 3.231005 3.031632 2.370328 2.915998 3.987922 17 C 4.710178 3.831665 3.927691 4.730758 5.541626 18 H 2.880691 2.527087 3.711388 3.470524 3.148478 19 H 3.524456 3.718449 2.547073 2.926630 4.138001 20 H 5.726665 4.851568 4.941675 5.745493 6.497095 21 H 4.886873 3.872122 3.984654 4.913481 5.815254 22 O 3.990336 3.016214 3.989319 4.391766 4.646951 23 O 4.385739 3.907743 3.086796 4.014639 5.246770 6 7 8 9 10 6 H 0.000000 7 H 4.895760 0.000000 8 H 4.291675 2.444366 0.000000 9 C 2.210422 3.542826 4.008454 0.000000 10 H 2.483958 4.217955 4.924305 1.095355 0.000000 11 H 2.564332 4.225151 4.530552 1.098836 1.746396 12 C 3.538473 2.220247 3.481071 1.558209 2.212184 13 H 4.214382 2.497144 4.276482 2.208409 2.363982 14 H 4.209238 2.585331 3.833374 2.179758 2.908694 15 C 2.717255 3.795684 3.970248 2.859305 2.798128 16 C 3.768315 2.766682 3.541512 3.198658 3.299647 17 C 4.231079 4.364884 5.579737 3.415913 2.783656 18 H 2.642956 4.476252 4.071622 3.518218 3.548097 19 H 4.499107 2.634062 3.220673 4.045722 4.302635 20 H 5.144856 5.273005 6.534345 4.486122 3.765339 21 H 4.286673 4.452597 5.860679 3.051396 2.270727 22 O 3.150863 4.685065 5.253999 3.100724 2.523273 23 O 4.590114 3.258536 4.701065 3.581660 3.358758 11 12 13 14 15 11 H 0.000000 12 C 2.182814 0.000000 13 H 2.904965 1.097220 0.000000 14 H 2.278549 1.098958 1.754052 0.000000 15 C 3.905010 3.233311 3.360069 4.309944 0.000000 16 C 4.281661 2.862039 2.792028 3.917247 1.387267 17 C 4.404872 3.475017 2.888993 4.475136 2.258047 18 H 4.454831 4.072389 4.357006 5.097084 1.077017 19 H 5.082309 3.490856 3.489962 4.438543 2.215374 20 H 5.444465 4.539474 3.857693 5.512523 3.063487 21 H 3.884561 3.129651 2.421138 3.978877 2.932901 22 O 4.080226 3.672148 3.496850 4.724653 1.392011 23 O 4.636213 3.089534 2.507777 4.087786 2.262186 16 17 18 19 20 16 C 0.000000 17 C 2.255256 0.000000 18 H 2.210688 3.211841 0.000000 19 H 1.076251 3.204423 2.694786 0.000000 20 H 3.055366 1.097499 3.862613 3.845950 0.000000 21 H 2.933628 1.100171 3.931456 3.928229 1.803776 22 O 2.261476 1.423864 2.085165 3.241644 2.070267 23 O 1.385780 1.424707 3.245343 2.076464 2.071874 21 22 23 21 H 0.000000 22 O 2.076061 0.000000 23 O 2.069743 2.297460 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 -2.096102 -0.786127 -0.690575 2 6 0 -1.148227 -1.374873 0.158320 3 6 0 -1.265853 1.353995 -0.000559 4 6 0 -2.132996 0.622853 -0.765321 5 1 0 -2.618727 -1.382334 -1.435680 6 1 0 -1.006437 -2.454815 0.139855 7 1 0 -1.191738 2.428053 -0.163031 8 1 0 -2.694111 1.103957 -1.564662 9 6 0 -0.767935 -0.694755 1.455634 10 1 0 0.220862 -1.042538 1.773642 11 1 0 -1.464632 -1.042816 2.230816 12 6 0 -0.832831 0.859568 1.366851 13 1 0 0.125929 1.315935 1.643256 14 1 0 -1.566245 1.229523 2.096882 15 6 0 0.778510 -0.719515 -0.949261 16 6 0 0.773692 0.667024 -0.993928 17 6 0 2.407097 0.028929 0.424170 18 1 0 0.514533 -1.396112 -1.744558 19 1 0 0.510149 1.297456 -1.825442 20 1 0 3.491276 0.040595 0.254104 21 1 0 2.189089 0.056818 1.502163 22 8 0 1.842383 -1.141808 -0.157089 23 8 0 1.807356 1.154768 -0.210327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9081742 1.0053209 0.9415358 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5014736467 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.003199 -0.005910 -0.004458 Ang= 0.92 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488137911 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0093 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 -0.010598350 0.006867310 0.009709866 2 6 0.013005157 -0.005515153 -0.008324218 3 6 -0.007608412 -0.006785858 0.009457403 4 6 0.008523248 0.006633777 -0.007686622 5 1 -0.000502544 0.000326644 0.000170542 6 1 0.000398760 -0.000289263 -0.001013799 7 1 -0.000196026 -0.000307003 0.000880753 8 1 -0.000350302 0.000440591 -0.000662130 9 6 -0.000073991 -0.000300024 -0.000205384 10 1 -0.000104053 0.000026673 0.000070921 11 1 0.000131376 0.000022951 -0.000041459 12 6 -0.000558840 -0.000414317 -0.000429247 13 1 0.001232652 -0.000096598 -0.000442471 14 1 -0.000532261 -0.000422943 0.000253869 15 6 -0.000612847 -0.004028745 -0.001702990 16 6 0.000765768 0.004174992 -0.003846984 17 6 -0.000510844 -0.000006317 0.002015503 18 1 -0.000224560 0.000268190 0.000254357 19 1 0.001159358 -0.000209847 0.000000515 20 1 -0.000247492 -0.000000196 0.000359772 21 1 -0.000779887 0.000306410 -0.000849015 22 8 -0.000254682 0.000134688 0.001048388 23 8 -0.002061227 -0.000825964 0.000982431 ------------------------------------------------------------------- Cartesian Forces: Max 0.013005157 RMS 0.003739825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014105915 RMS 0.001682380 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 13 22 24 25 26 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03968 0.00116 0.00202 0.00322 0.00522 Eigenvalues --- 0.01419 0.01586 0.01777 0.01960 0.02179 Eigenvalues --- 0.02553 0.02891 0.03258 0.03343 0.03517 Eigenvalues --- 0.03735 0.03970 0.04072 0.04289 0.04444 Eigenvalues --- 0.04708 0.05476 0.05593 0.06232 0.06768 Eigenvalues --- 0.07027 0.07823 0.07951 0.08760 0.09539 Eigenvalues --- 0.09684 0.09943 0.10896 0.11070 0.11189 Eigenvalues --- 0.11973 0.12043 0.14918 0.17854 0.19518 Eigenvalues --- 0.22813 0.22932 0.24283 0.26065 0.28174 Eigenvalues --- 0.29345 0.31896 0.32533 0.33316 0.33570 Eigenvalues --- 0.33944 0.34295 0.34365 0.34539 0.34729 Eigenvalues --- 0.34868 0.35182 0.35276 0.35533 0.36378 Eigenvalues --- 0.37496 0.40078 0.55287 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 -0.62080 -0.54281 -0.15679 0.13248 0.12744 R17 D63 D73 D32 D31 1 0.12210 -0.11680 -0.11647 -0.11394 -0.11349 RFO step: Lambda0=3.324708972D-04 Lambda=-1.35279244D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01823375 RMS(Int)= 0.00018630 Iteration 2 RMS(Cart)= 0.00020386 RMS(Int)= 0.00007462 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64947 -0.01411 0.00000 -0.03045 -0.03036 2.61911 R2 2.66724 0.00017 0.00000 -0.00641 -0.00641 2.66083 R3 2.05605 -0.00020 0.00000 0.00045 0.00045 2.05650 R4 2.05861 -0.00028 0.00000 -0.00045 -0.00045 2.05816 R5 2.85980 0.00143 0.00000 0.00446 0.00440 2.86420 R6 4.37852 0.00241 0.00000 -0.02234 -0.02233 4.35619 R7 2.58510 0.01142 0.00000 0.03570 0.03561 2.62072 R8 2.05754 0.00021 0.00000 0.00056 0.00056 2.05810 R9 2.86702 -0.00222 0.00000 -0.00460 -0.00450 2.86251 R10 4.47927 0.00101 0.00000 -0.08664 -0.08668 4.39259 R11 2.05734 0.00007 0.00000 -0.00075 -0.00075 2.05659 R12 2.06992 0.00012 0.00000 0.00019 0.00019 2.07011 R13 2.07650 0.00006 0.00000 -0.00001 -0.00001 2.07649 R14 2.94459 0.00021 0.00000 -0.00066 -0.00061 2.94398 R15 2.07344 -0.00115 0.00000 -0.00296 -0.00296 2.07048 R16 2.07673 -0.00004 0.00000 -0.00006 -0.00006 2.07667 R17 2.62155 -0.00265 0.00000 0.00409 0.00403 2.62559 R18 2.03527 -0.00009 0.00000 0.00060 0.00060 2.03587 R19 2.63052 0.00191 0.00000 0.00304 0.00304 2.63356 R20 2.03382 0.00044 0.00000 0.00160 0.00160 2.03542 R21 2.61874 0.00335 0.00000 0.01285 0.01284 2.63159 R22 2.07397 0.00018 0.00000 0.00101 0.00101 2.07499 R23 2.07902 -0.00096 0.00000 -0.00273 -0.00273 2.07629 R24 2.69071 0.00044 0.00000 0.00103 0.00104 2.69176 R25 2.69231 0.00072 0.00000 0.00002 0.00003 2.69234 A1 2.05887 0.00276 0.00000 0.00693 0.00702 2.06589 A2 2.10515 -0.00195 0.00000 -0.00503 -0.00507 2.10008 A3 2.09232 -0.00079 0.00000 -0.00129 -0.00134 2.09097 A4 2.08750 -0.00156 0.00000 -0.00603 -0.00609 2.08142 A5 2.09464 0.00144 0.00000 0.00386 0.00384 2.09848 A6 1.72540 0.00109 0.00000 0.00282 0.00290 1.72831 A7 2.01235 0.00014 0.00000 0.00110 0.00117 2.01353 A8 1.73560 -0.00003 0.00000 0.00332 0.00338 1.73898 A9 1.64457 -0.00107 0.00000 -0.00355 -0.00367 1.64090 A10 2.07940 0.00152 0.00000 0.00085 0.00080 2.08020 A11 2.10669 -0.00116 0.00000 -0.00641 -0.00650 2.10018 A12 1.72768 -0.00179 0.00000 -0.00210 -0.00213 1.72555 A13 2.02255 -0.00022 0.00000 -0.00442 -0.00462 2.01792 A14 1.73634 0.00018 0.00000 0.00467 0.00475 1.74109 A15 1.60849 0.00123 0.00000 0.02206 0.02209 1.63058 A16 2.07986 -0.00260 0.00000 -0.01121 -0.01134 2.06852 A17 2.08689 0.00081 0.00000 0.00406 0.00406 2.09096 A18 2.09553 0.00171 0.00000 0.00389 0.00387 2.09940 A19 1.91032 -0.00011 0.00000 -0.00039 -0.00035 1.90997 A20 1.87871 -0.00072 0.00000 0.00012 0.00015 1.87886 A21 1.97032 0.00128 0.00000 -0.00135 -0.00147 1.96885 A22 1.84104 0.00022 0.00000 0.00247 0.00245 1.84350 A23 1.95073 -0.00071 0.00000 -0.00123 -0.00122 1.94950 A24 1.90684 -0.00003 0.00000 0.00070 0.00077 1.90761 A25 1.96960 -0.00154 0.00000 -0.00361 -0.00355 1.96605 A26 1.91867 -0.00026 0.00000 -0.00555 -0.00556 1.91311 A27 1.87396 0.00090 0.00000 0.00461 0.00459 1.87855 A28 1.94351 0.00122 0.00000 0.00554 0.00547 1.94898 A29 1.90260 0.00023 0.00000 0.00382 0.00384 1.90643 A30 1.85021 -0.00050 0.00000 -0.00478 -0.00478 1.84543 A31 1.87046 0.00022 0.00000 -0.00302 -0.00328 1.86718 A32 1.54227 -0.00094 0.00000 0.00735 0.00736 1.54963 A33 1.85219 0.00064 0.00000 0.00830 0.00855 1.86074 A34 2.21838 0.00042 0.00000 -0.00348 -0.00338 2.21500 A35 1.90095 -0.00029 0.00000 0.00066 0.00059 1.90154 A36 2.00090 -0.00001 0.00000 -0.00466 -0.00473 1.99617 A37 1.85372 0.00007 0.00000 0.00771 0.00751 1.86123 A38 1.51409 0.00044 0.00000 0.02028 0.02052 1.53460 A39 1.87846 -0.00080 0.00000 -0.00809 -0.00809 1.87037 A40 2.22835 -0.00029 0.00000 -0.00623 -0.00647 2.22188 A41 1.90814 0.00020 0.00000 -0.00484 -0.00480 1.90334 A42 1.99694 0.00020 0.00000 -0.00143 -0.00149 1.99544 A43 1.92551 -0.00053 0.00000 -0.00441 -0.00441 1.92110 A44 1.91482 0.00043 0.00000 0.00076 0.00078 1.91559 A45 1.91605 0.00044 0.00000 -0.00004 -0.00001 1.91604 A46 1.92011 0.00020 0.00000 -0.00108 -0.00109 1.91902 A47 1.91020 0.00076 0.00000 0.00643 0.00641 1.91661 A48 1.87652 -0.00132 0.00000 -0.00155 -0.00157 1.87495 A49 1.86084 0.00121 0.00000 0.00443 0.00439 1.86523 A50 1.86261 0.00021 0.00000 0.00275 0.00268 1.86530 D1 -3.00202 -0.00006 0.00000 0.00293 0.00293 -2.99910 D2 0.59997 -0.00013 0.00000 0.00527 0.00525 0.60522 D3 -1.14792 0.00009 0.00000 0.00673 0.00680 -1.14113 D4 -0.10760 -0.00008 0.00000 0.00555 0.00555 -0.10205 D5 -2.78878 -0.00015 0.00000 0.00789 0.00787 -2.78091 D6 1.74650 0.00007 0.00000 0.00935 0.00942 1.75592 D7 -0.01660 -0.00008 0.00000 0.00886 0.00891 -0.00768 D8 2.90699 -0.00034 0.00000 -0.00746 -0.00743 2.89956 D9 -2.91291 0.00011 0.00000 0.00683 0.00686 -2.90605 D10 0.01068 -0.00015 0.00000 -0.00949 -0.00948 0.00120 D11 -2.74413 -0.00072 0.00000 -0.00681 -0.00682 -2.75095 D12 1.54643 -0.00054 0.00000 -0.00958 -0.00961 1.53682 D13 -0.55943 -0.00080 0.00000 -0.00970 -0.00976 -0.56918 D14 0.83896 -0.00033 0.00000 -0.00271 -0.00271 0.83625 D15 -1.15367 -0.00015 0.00000 -0.00548 -0.00549 -1.15916 D16 3.02366 -0.00041 0.00000 -0.00560 -0.00564 3.01802 D17 -0.95047 0.00021 0.00000 -0.00486 -0.00487 -0.95534 D18 -2.94310 0.00039 0.00000 -0.00763 -0.00765 -2.95075 D19 1.23423 0.00013 0.00000 -0.00775 -0.00780 1.22643 D20 1.02877 0.00111 0.00000 -0.02488 -0.02477 1.00400 D21 -1.21439 0.00096 0.00000 -0.02327 -0.02321 -1.23760 D22 3.05797 0.00119 0.00000 -0.02151 -0.02149 3.03648 D23 -3.12174 -0.00023 0.00000 -0.02944 -0.02935 3.13210 D24 0.91828 -0.00037 0.00000 -0.02783 -0.02779 0.89050 D25 -1.09255 -0.00014 0.00000 -0.02607 -0.02607 -1.11862 D26 -1.08788 -0.00033 0.00000 -0.02855 -0.02841 -1.11629 D27 2.95214 -0.00047 0.00000 -0.02694 -0.02685 2.92530 D28 0.94131 -0.00024 0.00000 -0.02518 -0.02513 0.91618 D29 2.98662 -0.00027 0.00000 0.00897 0.00899 2.99560 D30 0.06413 0.00010 0.00000 0.02536 0.02540 0.08953 D31 -0.57670 0.00007 0.00000 -0.01890 -0.01889 -0.59559 D32 2.78400 0.00044 0.00000 -0.00251 -0.00248 2.78152 D33 1.13285 0.00014 0.00000 0.00445 0.00440 1.13725 D34 -1.78963 0.00051 0.00000 0.02084 0.02081 -1.76882 D35 0.55560 -0.00115 0.00000 0.01281 0.01278 0.56837 D36 2.73672 -0.00088 0.00000 0.01315 0.01309 2.74981 D37 -1.54133 -0.00110 0.00000 0.00717 0.00709 -1.53424 D38 -2.99466 -0.00040 0.00000 -0.01296 -0.01287 -3.00753 D39 -0.81353 -0.00013 0.00000 -0.01261 -0.01256 -0.82609 D40 1.19160 -0.00036 0.00000 -0.01860 -0.01856 1.17304 D41 -1.22088 0.00038 0.00000 0.00276 0.00287 -1.21801 D42 0.96024 0.00065 0.00000 0.00310 0.00319 0.96343 D43 2.96538 0.00043 0.00000 -0.00288 -0.00281 2.96257 D44 -0.94232 0.00104 0.00000 -0.02756 -0.02762 -0.96995 D45 1.29850 0.00089 0.00000 -0.02629 -0.02619 1.27232 D46 -2.98442 0.00117 0.00000 -0.02190 -0.02187 -3.00629 D47 -3.06733 -0.00009 0.00000 -0.02919 -0.02921 -3.09655 D48 -0.82651 -0.00025 0.00000 -0.02792 -0.02778 -0.85428 D49 1.17375 0.00004 0.00000 -0.02353 -0.02346 1.15029 D50 1.17918 -0.00014 0.00000 -0.02981 -0.02988 1.14930 D51 -2.86318 -0.00029 0.00000 -0.02854 -0.02844 -2.89162 D52 -0.86292 -0.00001 0.00000 -0.02415 -0.02413 -0.88705 D53 0.00189 -0.00062 0.00000 -0.00382 -0.00383 -0.00193 D54 -2.16566 -0.00006 0.00000 0.00198 0.00200 -2.16365 D55 2.08230 -0.00031 0.00000 0.00227 0.00229 2.08459 D56 2.16451 -0.00034 0.00000 -0.00632 -0.00636 2.15815 D57 -0.00304 0.00022 0.00000 -0.00053 -0.00053 -0.00357 D58 -2.03827 -0.00002 0.00000 -0.00024 -0.00024 -2.03851 D59 -2.08784 -0.00051 0.00000 -0.00358 -0.00360 -2.09143 D60 2.02780 0.00005 0.00000 0.00222 0.00223 2.03003 D61 -0.00743 -0.00020 0.00000 0.00251 0.00252 -0.00491 D62 -0.05048 0.00169 0.00000 0.03310 0.03331 -0.01718 D63 -1.77176 0.00118 0.00000 0.00235 0.00255 -1.76921 D64 1.97166 0.00089 0.00000 0.02535 0.02544 1.99710 D65 1.71787 0.00081 0.00000 0.03878 0.03883 1.75670 D66 -0.00341 0.00030 0.00000 0.00804 0.00808 0.00467 D67 -2.54317 0.00001 0.00000 0.03103 0.03097 -2.51220 D68 -2.04716 0.00098 0.00000 0.02465 0.02474 -2.02242 D69 2.51474 0.00046 0.00000 -0.00610 -0.00601 2.50873 D70 -0.02502 0.00018 0.00000 0.01690 0.01688 -0.00814 D71 -1.88878 -0.00050 0.00000 -0.01749 -0.01738 -1.90615 D72 0.11976 -0.00005 0.00000 -0.01642 -0.01650 0.10326 D73 2.72350 0.00028 0.00000 -0.02844 -0.02841 2.69509 D74 1.92604 -0.00039 0.00000 -0.00783 -0.00799 1.91805 D75 -0.08026 -0.00015 0.00000 -0.01009 -0.01008 -0.09034 D76 -2.70733 -0.00020 0.00000 0.01118 0.01125 -2.69609 D77 -2.25066 0.00008 0.00000 0.01071 0.01073 -2.23992 D78 1.91119 0.00033 0.00000 0.01640 0.01641 1.92760 D79 -0.16770 0.00008 0.00000 0.01019 0.01023 -0.15747 D80 2.23511 -0.00008 0.00000 -0.00034 -0.00034 2.23477 D81 -1.93229 0.00004 0.00000 -0.00173 -0.00173 -1.93401 D82 0.15294 -0.00006 0.00000 -0.00032 -0.00034 0.15260 Item Value Threshold Converged? Maximum Force 0.014106 0.000450 NO RMS Force 0.001682 0.000300 NO Maximum Displacement 0.076289 0.001800 NO RMS Displacement 0.018208 0.001200 NO Predicted change in Energy=-5.274670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564791 1.559201 -0.036104 2 6 0 -2.524805 2.173278 0.752692 3 6 0 -2.435133 -0.553495 0.705155 4 6 0 -1.522000 0.152076 -0.064024 5 1 0 -1.019530 2.131874 -0.783789 6 1 0 -2.660082 3.251770 0.683698 7 1 0 -2.504590 -1.634150 0.588990 8 1 0 -0.942925 -0.356326 -0.832524 9 6 0 -2.944886 1.549022 2.068400 10 1 0 -3.939262 1.916122 2.344943 11 1 0 -2.264666 1.922265 2.846492 12 6 0 -2.892371 -0.007759 2.042187 13 1 0 -3.858868 -0.449689 2.308715 14 1 0 -2.183584 -0.358907 2.805049 15 6 0 -4.414339 1.474902 -0.367962 16 6 0 -4.388221 0.085809 -0.381049 17 6 0 -6.086733 0.735175 0.965898 18 1 0 -4.150151 2.134647 -1.177649 19 1 0 -4.097312 -0.553953 -1.197268 20 1 0 -7.163714 0.712971 0.753060 21 1 0 -5.916729 0.730882 2.051381 22 8 0 -5.505570 1.899941 0.387510 23 8 0 -5.454774 -0.396055 0.373630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385971 0.000000 3 C 2.402175 2.728662 0.000000 4 C 1.408052 2.399563 1.386824 0.000000 5 H 1.088254 2.151358 3.381138 2.165672 0.000000 6 H 2.140693 1.089130 3.811969 3.385620 2.469635 7 H 3.386954 3.811000 1.089098 2.140681 4.274677 8 H 2.165697 3.378483 2.151748 1.088298 2.489856 9 C 2.516685 1.515669 2.557121 2.919469 3.490229 10 H 3.381551 2.145246 3.324202 3.841632 4.284898 11 H 2.988478 2.124778 3.277769 3.486578 3.843598 12 C 2.921836 2.560239 1.514778 2.517855 4.008953 13 H 3.846635 3.328797 2.146905 3.384223 4.928478 14 H 3.483417 3.277280 2.123840 2.988374 4.520926 15 C 2.870045 2.305197 3.030385 3.194976 3.482708 16 C 3.203377 3.019141 2.324457 2.884462 3.961902 17 C 4.704358 3.847197 3.881087 4.715669 5.539740 18 H 2.884155 2.523779 3.703018 3.475331 3.155301 19 H 3.496767 3.703095 2.526272 2.900853 4.105773 20 H 5.717239 4.863330 4.895478 5.728103 6.490470 21 H 4.897252 3.907973 3.947590 4.911579 5.829540 22 O 3.978101 3.015465 3.943074 4.373527 4.642229 23 O 4.372971 3.915339 3.041862 3.994834 5.234638 6 7 8 9 10 6 H 0.000000 7 H 4.889311 0.000000 8 H 4.273864 2.468266 0.000000 9 C 2.213111 3.537669 4.006690 0.000000 10 H 2.485958 4.212611 4.923246 1.095455 0.000000 11 H 2.569361 4.219238 4.524835 1.098834 1.748102 12 C 3.538923 2.215244 3.490817 1.557887 2.211099 13 H 4.216464 2.488869 4.287053 2.210874 2.367454 14 H 4.214756 2.576860 3.843329 2.182299 2.910303 15 C 2.709366 3.772149 3.952205 2.846164 2.789306 16 C 3.760779 2.728974 3.502767 3.197501 3.314007 17 C 4.260847 4.311323 5.557378 3.427690 2.812122 18 H 2.633037 4.475792 4.075580 3.511760 3.535659 19 H 4.481873 2.625701 3.181548 4.051565 4.321286 20 H 5.170397 5.219514 6.508125 4.497512 3.791933 21 H 4.339491 4.401665 5.851296 3.082450 2.324081 22 O 3.164169 4.640719 5.234209 3.083122 2.507016 23 O 4.605765 3.206687 4.670456 3.599321 3.395441 11 12 13 14 15 11 H 0.000000 12 C 2.183096 0.000000 13 H 2.908067 1.095653 0.000000 14 H 2.282989 1.098928 1.749619 0.000000 15 C 3.892807 3.213019 3.343232 4.290353 0.000000 16 C 4.277742 2.849280 2.793170 3.899925 1.389400 17 C 4.421991 3.451709 2.858398 4.451299 2.263467 18 H 4.449031 4.066849 4.349526 5.093828 1.077335 19 H 5.083526 3.499183 3.515628 4.440601 2.214612 20 H 5.463105 4.519477 3.833255 5.491928 3.065338 21 H 3.922902 3.113265 2.386370 3.961317 2.943462 22 O 4.068237 3.634018 3.453030 4.688548 1.393621 23 O 4.654723 3.082332 2.508854 4.076011 2.265601 16 17 18 19 20 16 C 0.000000 17 C 2.262937 0.000000 18 H 2.211105 3.209932 0.000000 19 H 1.077097 3.209196 2.689190 0.000000 20 H 3.063151 1.098035 3.851021 3.848597 0.000000 21 H 2.944346 1.098723 3.939288 3.938884 1.800258 22 O 2.265000 1.424417 2.083739 3.242885 2.071707 23 O 1.392576 1.424724 3.242369 2.082151 2.072289 21 22 23 21 H 0.000000 22 O 2.074662 0.000000 23 O 2.073220 2.296600 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 -2.100718 -0.741350 -0.705167 2 6 0 -1.174649 -1.364637 0.116311 3 6 0 -1.213279 1.362695 0.040413 4 6 0 -2.117076 0.665967 -0.747623 5 1 0 -2.635036 -1.311591 -1.462549 6 1 0 -1.057143 -2.446016 0.061403 7 1 0 -1.120910 2.440717 -0.083971 8 1 0 -2.664916 1.176972 -1.537013 9 6 0 -0.780506 -0.734906 1.437425 10 1 0 0.198835 -1.117000 1.745513 11 1 0 -1.489060 -1.088100 2.199422 12 6 0 -0.803905 0.822227 1.394982 13 1 0 0.162587 1.249393 1.684602 14 1 0 -1.527391 1.193632 2.134082 15 6 0 0.758111 -0.711487 -0.956894 16 6 0 0.757671 0.677651 -0.983878 17 6 0 2.405454 0.011412 0.416772 18 1 0 0.504870 -1.374441 -1.767456 19 1 0 0.501570 1.314343 -1.814042 20 1 0 3.488230 0.012172 0.234351 21 1 0 2.205043 0.029595 1.496910 22 8 0 1.819703 -1.148462 -0.166796 23 8 0 1.811135 1.147823 -0.203867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9102122 1.0128956 0.9486892 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5424449985 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.012087 -0.001281 0.005669 Ang= -1.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488647563 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0093 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 0.000528433 -0.000692411 -0.000371592 2 6 -0.000391370 0.000400485 0.000666618 3 6 0.000000473 0.000122174 -0.000441252 4 6 -0.000023022 -0.000026867 0.000503511 5 1 -0.000020344 -0.000017246 -0.000052421 6 1 -0.000026279 -0.000009696 -0.000171888 7 1 0.000028406 0.000013795 0.000086260 8 1 -0.000105478 0.000002575 -0.000065307 9 6 -0.000054697 0.000230755 -0.000022928 10 1 -0.000006655 0.000026645 0.000042367 11 1 0.000034030 -0.000021072 -0.000018103 12 6 0.000297379 0.000136589 -0.000004121 13 1 0.000016110 0.000023335 -0.000127836 14 1 -0.000109318 -0.000074763 0.000100815 15 6 -0.000208037 -0.000366213 0.000155136 16 6 0.000166228 0.000021766 0.000046159 17 6 -0.000060885 -0.000048467 0.000022870 18 1 -0.000213112 0.000153434 0.000064798 19 1 -0.000123538 0.000082059 -0.000106796 20 1 -0.000010191 -0.000013855 0.000044137 21 1 -0.000004317 0.000046185 -0.000063258 22 8 0.000150633 -0.000169553 -0.000046706 23 8 0.000135550 0.000180348 -0.000240463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000692411 RMS 0.000205204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000718140 RMS 0.000092921 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 13 22 23 24 25 26 27 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03982 0.00055 0.00178 0.00282 0.00524 Eigenvalues --- 0.01414 0.01565 0.01773 0.01984 0.02176 Eigenvalues --- 0.02505 0.02896 0.03220 0.03357 0.03530 Eigenvalues --- 0.03736 0.03978 0.04073 0.04294 0.04444 Eigenvalues --- 0.04703 0.05492 0.05610 0.06242 0.06769 Eigenvalues --- 0.07027 0.07825 0.07975 0.08760 0.09471 Eigenvalues --- 0.09687 0.09922 0.10893 0.11078 0.11189 Eigenvalues --- 0.11981 0.12048 0.14955 0.17868 0.19573 Eigenvalues --- 0.22835 0.22967 0.24331 0.26068 0.28185 Eigenvalues --- 0.29523 0.31896 0.32538 0.33332 0.33571 Eigenvalues --- 0.33943 0.34302 0.34383 0.34545 0.34743 Eigenvalues --- 0.34869 0.35192 0.35301 0.35544 0.36490 Eigenvalues --- 0.37785 0.40165 0.55343 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 0.62056 0.53404 0.16193 -0.13552 -0.13400 R17 D31 D73 D63 D32 1 -0.12216 0.11806 0.11598 0.11584 0.11057 RFO step: Lambda0=5.235485483D-09 Lambda=-1.09779461D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03230176 RMS(Int)= 0.00043097 Iteration 2 RMS(Cart)= 0.00053324 RMS(Int)= 0.00015058 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00015058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61911 0.00072 0.00000 0.00983 0.00980 2.62890 R2 2.66083 -0.00023 0.00000 -0.00269 -0.00274 2.65809 R3 2.05650 0.00002 0.00000 0.00032 0.00032 2.05682 R4 2.05816 0.00000 0.00000 -0.00023 -0.00023 2.05793 R5 2.86420 -0.00015 0.00000 -0.00489 -0.00488 2.85932 R6 4.35619 0.00015 0.00000 0.06687 0.06686 4.42306 R7 2.62072 -0.00037 0.00000 0.00363 0.00360 2.62432 R8 2.05810 -0.00002 0.00000 -0.00019 -0.00019 2.05791 R9 2.86251 0.00006 0.00000 0.00293 0.00297 2.86548 R10 4.39259 0.00006 0.00000 -0.05512 -0.05513 4.33746 R11 2.05659 -0.00001 0.00000 -0.00002 -0.00002 2.05656 R12 2.07011 0.00002 0.00000 0.00057 0.00057 2.07068 R13 2.07649 0.00000 0.00000 0.00024 0.00024 2.07673 R14 2.94398 0.00007 0.00000 0.00134 0.00141 2.94539 R15 2.07048 -0.00005 0.00000 -0.00068 -0.00068 2.06980 R16 2.07667 0.00002 0.00000 -0.00010 -0.00010 2.07657 R17 2.62559 -0.00020 0.00000 0.00216 0.00208 2.62767 R18 2.03587 -0.00001 0.00000 -0.00017 -0.00017 2.03569 R19 2.63356 -0.00016 0.00000 -0.00487 -0.00492 2.62865 R20 2.03542 0.00000 0.00000 0.00097 0.00097 2.03639 R21 2.63159 -0.00021 0.00000 0.00112 0.00112 2.63270 R22 2.07499 0.00000 0.00000 0.00059 0.00059 2.07558 R23 2.07629 -0.00006 0.00000 -0.00081 -0.00081 2.07547 R24 2.69176 -0.00007 0.00000 0.00078 0.00082 2.69258 R25 2.69234 -0.00005 0.00000 -0.00235 -0.00228 2.69005 A1 2.06589 -0.00008 0.00000 0.00570 0.00572 2.07160 A2 2.10008 0.00007 0.00000 -0.00409 -0.00409 2.09599 A3 2.09097 0.00000 0.00000 -0.00110 -0.00113 2.08985 A4 2.08142 0.00006 0.00000 -0.00440 -0.00454 2.07688 A5 2.09848 -0.00006 0.00000 0.00501 0.00485 2.10334 A6 1.72831 -0.00005 0.00000 -0.00276 -0.00278 1.72552 A7 2.01353 0.00001 0.00000 0.00912 0.00915 2.02267 A8 1.73898 -0.00001 0.00000 0.00600 0.00629 1.74527 A9 1.64090 0.00002 0.00000 -0.02484 -0.02501 1.61589 A10 2.08020 -0.00004 0.00000 0.00328 0.00312 2.08332 A11 2.10018 -0.00001 0.00000 -0.00906 -0.00922 2.09097 A12 1.72555 0.00010 0.00000 0.00604 0.00608 1.73163 A13 2.01792 0.00003 0.00000 -0.00499 -0.00501 2.01291 A14 1.74109 -0.00001 0.00000 -0.00610 -0.00585 1.73524 A15 1.63058 -0.00004 0.00000 0.02453 0.02437 1.65494 A16 2.06852 0.00011 0.00000 -0.00503 -0.00508 2.06344 A17 2.09096 -0.00004 0.00000 -0.00085 -0.00094 2.09002 A18 2.09940 -0.00009 0.00000 0.00124 0.00115 2.10055 A19 1.90997 0.00001 0.00000 -0.00051 -0.00046 1.90950 A20 1.87886 0.00007 0.00000 0.00639 0.00642 1.88529 A21 1.96885 -0.00012 0.00000 -0.00503 -0.00518 1.96367 A22 1.84350 -0.00002 0.00000 0.00124 0.00121 1.84471 A23 1.94950 0.00005 0.00000 -0.00159 -0.00170 1.94781 A24 1.90761 0.00002 0.00000 0.00024 0.00044 1.90804 A25 1.96605 0.00011 0.00000 0.00673 0.00658 1.97264 A26 1.91311 -0.00008 0.00000 -0.00341 -0.00338 1.90973 A27 1.87855 0.00000 0.00000 -0.00257 -0.00253 1.87602 A28 1.94898 -0.00004 0.00000 -0.00088 -0.00096 1.94802 A29 1.90643 0.00001 0.00000 0.00149 0.00166 1.90809 A30 1.84543 0.00000 0.00000 -0.00194 -0.00197 1.84346 A31 1.86718 0.00002 0.00000 -0.00846 -0.00902 1.85816 A32 1.54963 0.00003 0.00000 -0.01532 -0.01498 1.53465 A33 1.86074 -0.00003 0.00000 0.01008 0.01039 1.87113 A34 2.21500 0.00000 0.00000 0.01174 0.01174 2.22674 A35 1.90154 0.00006 0.00000 0.00178 0.00173 1.90327 A36 1.99617 -0.00007 0.00000 -0.00396 -0.00400 1.99217 A37 1.86123 0.00002 0.00000 0.00915 0.00854 1.86976 A38 1.53460 0.00006 0.00000 0.02845 0.02881 1.56342 A39 1.87037 0.00002 0.00000 -0.01773 -0.01739 1.85298 A40 2.22188 0.00000 0.00000 -0.01005 -0.01027 2.21161 A41 1.90334 -0.00005 0.00000 -0.00306 -0.00311 1.90022 A42 1.99544 -0.00001 0.00000 -0.00079 -0.00079 1.99466 A43 1.92110 -0.00002 0.00000 -0.00073 -0.00073 1.92037 A44 1.91559 0.00005 0.00000 0.00125 0.00128 1.91688 A45 1.91604 0.00004 0.00000 0.00104 0.00108 1.91712 A46 1.91902 -0.00001 0.00000 -0.00387 -0.00390 1.91512 A47 1.91661 0.00006 0.00000 0.00312 0.00307 1.91968 A48 1.87495 -0.00012 0.00000 -0.00079 -0.00080 1.87415 A49 1.86523 0.00002 0.00000 0.00258 0.00238 1.86761 A50 1.86530 0.00010 0.00000 0.00236 0.00226 1.86756 D1 -2.99910 0.00007 0.00000 0.01053 0.01048 -2.98862 D2 0.60522 0.00002 0.00000 -0.01540 -0.01544 0.58978 D3 -1.14113 0.00004 0.00000 0.01448 0.01472 -1.12640 D4 -0.10205 0.00002 0.00000 0.01271 0.01263 -0.08941 D5 -2.78091 -0.00003 0.00000 -0.01322 -0.01329 -2.79420 D6 1.75592 0.00000 0.00000 0.01667 0.01688 1.77280 D7 -0.00768 0.00006 0.00000 0.01423 0.01424 0.00656 D8 2.89956 -0.00004 0.00000 -0.00757 -0.00758 2.89198 D9 -2.90605 0.00010 0.00000 0.01250 0.01253 -2.89352 D10 0.00120 -0.00001 0.00000 -0.00931 -0.00929 -0.00810 D11 -2.75095 0.00004 0.00000 0.03331 0.03338 -2.71757 D12 1.53682 0.00002 0.00000 0.02872 0.02877 1.56559 D13 -0.56918 0.00003 0.00000 0.02720 0.02709 -0.54209 D14 0.83625 -0.00002 0.00000 0.01173 0.01166 0.84791 D15 -1.15916 -0.00004 0.00000 0.00714 0.00704 -1.15213 D16 3.01802 -0.00003 0.00000 0.00562 0.00537 3.02338 D17 -0.95534 -0.00002 0.00000 0.01584 0.01570 -0.93964 D18 -2.95075 -0.00004 0.00000 0.01125 0.01108 -2.93967 D19 1.22643 -0.00003 0.00000 0.00973 0.00941 1.23584 D20 1.00400 -0.00017 0.00000 -0.05285 -0.05260 0.95140 D21 -1.23760 -0.00018 0.00000 -0.05785 -0.05784 -1.29544 D22 3.03648 -0.00011 0.00000 -0.04997 -0.04995 2.98652 D23 3.13210 -0.00012 0.00000 -0.05657 -0.05639 3.07570 D24 0.89050 -0.00013 0.00000 -0.06156 -0.06163 0.82886 D25 -1.11862 -0.00006 0.00000 -0.05369 -0.05374 -1.17236 D26 -1.11629 -0.00011 0.00000 -0.05181 -0.05162 -1.16791 D27 2.92530 -0.00011 0.00000 -0.05680 -0.05687 2.86843 D28 0.91618 -0.00005 0.00000 -0.04892 -0.04898 0.86721 D29 2.99560 -0.00001 0.00000 0.01009 0.01011 3.00571 D30 0.08953 0.00008 0.00000 0.03230 0.03237 0.12189 D31 -0.59559 -0.00007 0.00000 -0.01805 -0.01797 -0.61356 D32 2.78152 0.00003 0.00000 0.00416 0.00428 2.78581 D33 1.13725 -0.00005 0.00000 0.01248 0.01222 1.14947 D34 -1.76882 0.00005 0.00000 0.03469 0.03448 -1.73435 D35 0.56837 0.00009 0.00000 0.02983 0.02990 0.59827 D36 2.74981 0.00005 0.00000 0.03098 0.03087 2.78068 D37 -1.53424 0.00001 0.00000 0.02557 0.02548 -1.50875 D38 -3.00753 0.00002 0.00000 0.00474 0.00497 -3.00256 D39 -0.82609 -0.00002 0.00000 0.00589 0.00594 -0.82015 D40 1.17304 -0.00006 0.00000 0.00048 0.00056 1.17360 D41 -1.21801 0.00000 0.00000 0.00944 0.00979 -1.20822 D42 0.96343 -0.00004 0.00000 0.01059 0.01076 0.97419 D43 2.96257 -0.00009 0.00000 0.00518 0.00538 2.96794 D44 -0.96995 -0.00009 0.00000 -0.05027 -0.05061 -1.02055 D45 1.27232 -0.00006 0.00000 -0.04914 -0.04906 1.22325 D46 -3.00629 -0.00006 0.00000 -0.04258 -0.04268 -3.04897 D47 -3.09655 -0.00008 0.00000 -0.05377 -0.05400 3.13263 D48 -0.85428 -0.00005 0.00000 -0.05264 -0.05246 -0.90675 D49 1.15029 -0.00004 0.00000 -0.04609 -0.04608 1.10422 D50 1.14930 -0.00010 0.00000 -0.05318 -0.05338 1.09592 D51 -2.89162 -0.00007 0.00000 -0.05205 -0.05183 -2.94346 D52 -0.88705 -0.00006 0.00000 -0.04549 -0.04545 -0.93249 D53 -0.00193 0.00001 0.00000 -0.03071 -0.03074 -0.03268 D54 -2.16365 0.00008 0.00000 -0.03062 -0.03054 -2.19419 D55 2.08459 0.00009 0.00000 -0.02865 -0.02858 2.05601 D56 2.15815 -0.00003 0.00000 -0.03644 -0.03656 2.12159 D57 -0.00357 0.00004 0.00000 -0.03635 -0.03635 -0.03992 D58 -2.03851 0.00005 0.00000 -0.03437 -0.03439 -2.07291 D59 -2.09143 -0.00001 0.00000 -0.03571 -0.03580 -2.12724 D60 2.03003 0.00005 0.00000 -0.03562 -0.03560 1.99443 D61 -0.00491 0.00007 0.00000 -0.03364 -0.03364 -0.03855 D62 -0.01718 0.00001 0.00000 0.04987 0.04985 0.03268 D63 -1.76921 -0.00008 0.00000 0.00881 0.00904 -1.76017 D64 1.99710 0.00001 0.00000 0.03244 0.03246 2.02956 D65 1.75670 0.00006 0.00000 0.02788 0.02766 1.78437 D66 0.00467 -0.00003 0.00000 -0.01319 -0.01315 -0.00848 D67 -2.51220 0.00007 0.00000 0.01045 0.01027 -2.50194 D68 -2.02242 0.00001 0.00000 0.04161 0.04157 -1.98085 D69 2.50873 -0.00009 0.00000 0.00055 0.00076 2.50949 D70 -0.00814 0.00001 0.00000 0.02419 0.02417 0.01603 D71 -1.90615 -0.00003 0.00000 -0.02433 -0.02393 -1.93008 D72 0.10326 0.00000 0.00000 -0.02808 -0.02818 0.07508 D73 2.69509 -0.00003 0.00000 -0.01022 -0.01030 2.68480 D74 1.91805 -0.00001 0.00000 -0.01047 -0.01085 1.90720 D75 -0.09034 -0.00002 0.00000 -0.01033 -0.01024 -0.10058 D76 -2.69609 0.00006 0.00000 0.01347 0.01359 -2.68250 D77 -2.23992 0.00000 0.00000 0.02011 0.02014 -2.21978 D78 1.92760 0.00000 0.00000 0.02269 0.02272 1.95032 D79 -0.15747 0.00001 0.00000 0.02159 0.02169 -0.13578 D80 2.23477 0.00002 0.00000 -0.00552 -0.00554 2.22923 D81 -1.93401 0.00006 0.00000 -0.00378 -0.00378 -1.93780 D82 0.15260 0.00001 0.00000 -0.00714 -0.00722 0.14538 Item Value Threshold Converged? Maximum Force 0.000718 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.149676 0.001800 NO RMS Displacement 0.032269 0.001200 NO Predicted change in Energy=-5.979348D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.544494 1.540801 -0.036760 2 6 0 -2.488455 2.185572 0.756035 3 6 0 -2.468010 -0.545236 0.705116 4 6 0 -1.530032 0.134483 -0.060880 5 1 0 -0.990151 2.099424 -0.788631 6 1 0 -2.601025 3.265340 0.670177 7 1 0 -2.558503 -1.625719 0.603696 8 1 0 -0.970890 -0.386598 -0.835608 9 6 0 -2.935038 1.576931 2.067349 10 1 0 -3.931953 1.953314 2.322639 11 1 0 -2.266721 1.945272 2.858164 12 6 0 -2.898244 0.018890 2.045256 13 1 0 -3.864859 -0.411546 2.328180 14 1 0 -2.183061 -0.338706 2.799023 15 6 0 -4.428119 1.485542 -0.351203 16 6 0 -4.376775 0.096715 -0.396177 17 6 0 -6.088161 0.686453 0.964174 18 1 0 -4.181503 2.177970 -1.138715 19 1 0 -4.085843 -0.510305 -1.237681 20 1 0 -7.163642 0.662311 0.742532 21 1 0 -5.927003 0.651676 2.050023 22 8 0 -5.511170 1.874756 0.430111 23 8 0 -5.441386 -0.417739 0.340609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391156 0.000000 3 C 2.398920 2.731359 0.000000 4 C 1.406599 2.406842 1.388731 0.000000 5 H 1.088424 2.153679 3.377807 2.163813 0.000000 6 H 2.142441 1.089010 3.813057 3.388766 2.466252 7 H 3.386038 3.814978 1.088999 2.144231 4.274927 8 H 2.163804 3.384138 2.154151 1.088287 2.486541 9 C 2.522340 1.513085 2.564642 2.929856 3.494598 10 H 3.381848 2.142867 3.316966 3.841684 4.284338 11 H 3.010946 2.127406 3.298297 3.513187 3.866848 12 C 2.912670 2.554316 1.516349 2.514195 4.000045 13 H 3.845607 3.333338 2.145552 3.384844 4.927822 14 H 3.461500 3.261755 2.123275 2.971430 4.498753 15 C 2.901245 2.340580 3.013619 3.210695 3.519634 16 C 3.199435 3.042477 2.295284 2.866670 3.953997 17 C 4.730401 3.904941 3.832710 4.704461 5.573018 18 H 2.928157 2.540973 3.708318 3.516797 3.211457 19 H 3.479612 3.714068 2.528451 2.886656 4.073775 20 H 5.740546 4.917101 4.848559 5.715036 6.520870 21 H 4.934734 3.981313 3.899488 4.904769 5.875921 22 O 4.007994 3.056082 3.897795 4.372537 4.687795 23 O 4.377677 3.958486 2.998347 3.970495 5.236869 6 7 8 9 10 6 H 0.000000 7 H 4.891696 0.000000 8 H 4.273334 2.475385 0.000000 9 C 2.216840 3.541331 4.017522 0.000000 10 H 2.494677 4.201263 4.921139 1.095754 0.000000 11 H 2.577135 4.233172 4.556396 1.098959 1.749242 12 C 3.538166 2.213202 3.489770 1.558631 2.210767 13 H 4.226787 2.480852 4.287800 2.210574 2.365818 14 H 4.206640 2.572319 3.831735 2.184143 2.922143 15 C 2.747576 3.753297 3.961312 2.843772 2.759425 16 C 3.785576 2.696782 3.467959 3.215370 3.322166 17 C 4.347092 4.234923 5.529658 3.457186 2.845979 18 H 2.636735 4.487557 4.120305 3.491958 3.477602 19 H 4.483313 2.639618 3.143230 4.074816 4.332318 20 H 5.253424 5.144090 6.476180 4.524684 3.821942 21 H 4.449420 4.315690 5.828202 3.131813 2.397666 22 O 3.234238 4.582761 5.227801 3.066872 2.466123 23 O 4.662761 3.136788 4.622747 3.638973 3.439291 11 12 13 14 15 11 H 0.000000 12 C 2.184167 0.000000 13 H 2.896465 1.095292 0.000000 14 H 2.286274 1.098875 1.747983 0.000000 15 C 3.896541 3.199156 3.330960 4.276925 0.000000 16 C 4.296536 2.855294 2.818245 3.900163 1.390503 17 C 4.446934 3.433650 2.830051 4.434798 2.263736 18 H 4.437970 4.055372 4.338803 5.082637 1.077242 19 H 5.110284 3.531021 3.574066 4.465983 2.210520 20 H 5.486503 4.506073 3.814370 5.480637 3.058929 21 H 3.965368 3.094159 2.336718 3.944485 2.950910 22 O 4.053006 3.588915 3.397084 4.646231 1.391020 23 O 4.690458 3.092578 2.536910 4.082490 2.264463 16 17 18 19 20 16 C 0.000000 17 C 2.264330 0.000000 18 H 2.218359 3.206573 0.000000 19 H 1.077609 3.207752 2.691796 0.000000 20 H 3.063199 1.098347 3.837898 3.843061 0.000000 21 H 2.948743 1.098294 3.942638 3.943230 1.799701 22 O 2.265178 1.424853 2.078742 3.240617 2.073232 23 O 1.393167 1.423515 3.242439 2.082562 2.072249 21 22 23 21 H 0.000000 22 O 2.071945 0.000000 23 O 2.074023 2.295303 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 -2.131692 -0.622882 -0.765592 2 6 0 -1.234467 -1.362503 -0.001875 3 6 0 -1.154337 1.362891 0.159773 4 6 0 -2.094415 0.780638 -0.680350 5 1 0 -2.684543 -1.100295 -1.572499 6 1 0 -1.158788 -2.435982 -0.168784 7 1 0 -1.021864 2.443705 0.145222 8 1 0 -2.612226 1.380872 -1.425977 9 6 0 -0.803209 -0.874180 1.363769 10 1 0 0.171799 -1.307070 1.614053 11 1 0 -1.506469 -1.276379 2.106312 12 6 0 -0.782790 0.681200 1.462295 13 1 0 0.190456 1.051175 1.802259 14 1 0 -1.505476 1.006899 2.223330 15 6 0 0.759753 -0.654272 -1.001782 16 6 0 0.760139 0.734841 -0.939620 17 6 0 2.409986 -0.023082 0.413431 18 1 0 0.510451 -1.274060 -1.846864 19 1 0 0.515255 1.415542 -1.738319 20 1 0 3.491452 -0.023237 0.221600 21 1 0 2.219668 -0.065825 1.494265 22 8 0 1.805520 -1.143737 -0.226067 23 8 0 1.821540 1.149831 -0.138294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9102732 1.0116568 0.9472199 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.3004996390 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999054 -0.042760 -0.000168 0.007964 Ang= -4.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488555722 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0094 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 -0.002790826 0.002475069 0.001868765 2 6 0.002459194 -0.002059236 -0.002922335 3 6 0.000969233 0.000966202 -0.000240856 4 6 -0.001346210 -0.000758454 0.000124426 5 1 0.000042495 0.000047120 0.000161453 6 1 -0.000114563 -0.000004534 0.000319336 7 1 -0.000034974 0.000014446 -0.000354552 8 1 0.000315439 -0.000083695 0.000277401 9 6 -0.000069013 -0.000441090 0.000121470 10 1 0.000115880 0.000019545 0.000146531 11 1 0.000090637 -0.000047666 -0.000049800 12 6 -0.000268283 -0.000402795 -0.000045921 13 1 -0.000191996 0.000030376 0.000100549 14 1 0.000010986 0.000100768 -0.000028522 15 6 0.000567095 -0.000375786 -0.000526370 16 6 0.000412588 0.001263871 0.000539501 17 6 0.000180642 0.000137258 0.000101302 18 1 0.000466023 -0.000398469 -0.000160592 19 1 0.000104966 -0.000183669 0.000140853 20 1 0.000038956 0.000001101 -0.000077811 21 1 0.000017638 -0.000101368 0.000167213 22 8 -0.000490170 0.000314310 0.000086838 23 8 -0.000485739 -0.000513305 0.000251121 ------------------------------------------------------------------- Cartesian Forces: Max 0.002922335 RMS 0.000815292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003774348 RMS 0.000362607 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 13 21 22 24 25 26 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03937 0.00128 0.00186 0.00394 0.00518 Eigenvalues --- 0.01431 0.01586 0.01767 0.02014 0.02188 Eigenvalues --- 0.02430 0.02886 0.03207 0.03357 0.03531 Eigenvalues --- 0.03737 0.03994 0.04081 0.04299 0.04442 Eigenvalues --- 0.04695 0.05502 0.05650 0.06231 0.06772 Eigenvalues --- 0.07023 0.07810 0.07947 0.08760 0.09542 Eigenvalues --- 0.09684 0.09916 0.10891 0.11106 0.11192 Eigenvalues --- 0.11986 0.12048 0.14960 0.17874 0.19826 Eigenvalues --- 0.22862 0.23020 0.24430 0.26082 0.28212 Eigenvalues --- 0.30234 0.31902 0.32543 0.33348 0.33572 Eigenvalues --- 0.33943 0.34309 0.34389 0.34548 0.34746 Eigenvalues --- 0.34870 0.35202 0.35310 0.35548 0.36567 Eigenvalues --- 0.37871 0.40182 0.55369 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 0.62379 0.54013 0.15699 -0.13493 -0.13343 R17 D31 D73 D32 D63 1 -0.12045 0.11673 0.11564 0.11182 0.10979 RFO step: Lambda0=3.882538996D-08 Lambda=-2.10594755D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02057483 RMS(Int)= 0.00018369 Iteration 2 RMS(Cart)= 0.00022820 RMS(Int)= 0.00006333 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62890 -0.00377 0.00000 -0.00918 -0.00919 2.61972 R2 2.65809 0.00054 0.00000 0.00233 0.00231 2.66040 R3 2.05682 -0.00007 0.00000 -0.00021 -0.00021 2.05661 R4 2.05793 -0.00002 0.00000 0.00011 0.00011 2.05804 R5 2.85932 0.00041 0.00000 0.00360 0.00360 2.86292 R6 4.42306 -0.00044 0.00000 -0.04070 -0.04069 4.38236 R7 2.62432 -0.00123 0.00000 -0.00479 -0.00480 2.61952 R8 2.05791 0.00002 0.00000 0.00014 0.00014 2.05805 R9 2.86548 -0.00029 0.00000 -0.00210 -0.00209 2.86339 R10 4.33746 -0.00056 0.00000 0.03410 0.03409 4.37155 R11 2.05656 0.00000 0.00000 0.00002 0.00002 2.05658 R12 2.07068 -0.00006 0.00000 -0.00036 -0.00036 2.07031 R13 2.07673 0.00000 0.00000 -0.00013 -0.00013 2.07660 R14 2.94539 -0.00035 0.00000 -0.00080 -0.00079 2.94459 R15 2.06980 0.00018 0.00000 0.00047 0.00047 2.07028 R16 2.07657 -0.00004 0.00000 0.00001 0.00001 2.07658 R17 2.62767 -0.00080 0.00000 -0.00283 -0.00284 2.62483 R18 2.03569 -0.00003 0.00000 0.00003 0.00003 2.03572 R19 2.62865 0.00050 0.00000 0.00321 0.00319 2.63183 R20 2.03639 0.00002 0.00000 -0.00059 -0.00059 2.03579 R21 2.63270 0.00056 0.00000 -0.00005 -0.00005 2.63266 R22 2.07558 -0.00002 0.00000 -0.00057 -0.00057 2.07500 R23 2.07547 0.00017 0.00000 0.00065 0.00065 2.07612 R24 2.69258 0.00010 0.00000 -0.00053 -0.00052 2.69206 R25 2.69005 0.00006 0.00000 0.00140 0.00143 2.69148 A1 2.07160 0.00030 0.00000 -0.00377 -0.00377 2.06784 A2 2.09599 -0.00021 0.00000 0.00323 0.00323 2.09922 A3 2.08985 -0.00005 0.00000 0.00060 0.00060 2.09044 A4 2.07688 -0.00008 0.00000 0.00400 0.00394 2.08082 A5 2.10334 0.00016 0.00000 -0.00364 -0.00372 2.09962 A6 1.72552 0.00005 0.00000 0.00134 0.00135 1.72687 A7 2.02267 -0.00012 0.00000 -0.00628 -0.00626 2.01641 A8 1.74527 0.00000 0.00000 -0.00508 -0.00496 1.74031 A9 1.61589 0.00002 0.00000 0.01747 0.01740 1.63329 A10 2.08332 0.00007 0.00000 -0.00230 -0.00237 2.08096 A11 2.09097 0.00006 0.00000 0.00700 0.00691 2.09788 A12 1.73163 -0.00028 0.00000 -0.00364 -0.00362 1.72801 A13 2.01291 -0.00007 0.00000 0.00333 0.00332 2.01623 A14 1.73524 -0.00002 0.00000 0.00325 0.00336 1.73860 A15 1.65494 0.00018 0.00000 -0.01697 -0.01703 1.63791 A16 2.06344 -0.00007 0.00000 0.00377 0.00374 2.06718 A17 2.09002 0.00006 0.00000 0.00043 0.00040 2.09042 A18 2.10055 0.00005 0.00000 -0.00096 -0.00100 2.09955 A19 1.90950 0.00006 0.00000 0.00115 0.00119 1.91069 A20 1.88529 -0.00007 0.00000 -0.00518 -0.00515 1.88013 A21 1.96367 0.00005 0.00000 0.00363 0.00352 1.96719 A22 1.84471 -0.00001 0.00000 -0.00047 -0.00048 1.84422 A23 1.94781 -0.00003 0.00000 0.00124 0.00119 1.94900 A24 1.90804 -0.00002 0.00000 -0.00088 -0.00077 1.90727 A25 1.97264 -0.00043 0.00000 -0.00474 -0.00485 1.96779 A26 1.90973 0.00024 0.00000 0.00170 0.00173 1.91147 A27 1.87602 0.00013 0.00000 0.00273 0.00276 1.87878 A28 1.94802 0.00013 0.00000 0.00077 0.00074 1.94876 A29 1.90809 0.00000 0.00000 -0.00090 -0.00081 1.90728 A30 1.84346 -0.00004 0.00000 0.00089 0.00087 1.84434 A31 1.85816 -0.00012 0.00000 0.00524 0.00503 1.86319 A32 1.53465 -0.00002 0.00000 0.00819 0.00833 1.54298 A33 1.87113 0.00008 0.00000 -0.00517 -0.00505 1.86608 A34 2.22674 -0.00011 0.00000 -0.00769 -0.00768 2.21906 A35 1.90327 0.00000 0.00000 -0.00067 -0.00070 1.90258 A36 1.99217 0.00016 0.00000 0.00271 0.00269 1.99486 A37 1.86976 0.00007 0.00000 -0.00418 -0.00443 1.86533 A38 1.56342 -0.00008 0.00000 -0.01867 -0.01853 1.54489 A39 1.85298 -0.00011 0.00000 0.01153 0.01167 1.86465 A40 2.21161 -0.00017 0.00000 0.00653 0.00646 2.21807 A41 1.90022 0.00028 0.00000 0.00202 0.00199 1.90222 A42 1.99466 -0.00006 0.00000 -0.00026 -0.00025 1.99440 A43 1.92037 0.00004 0.00000 0.00060 0.00060 1.92097 A44 1.91688 -0.00008 0.00000 -0.00078 -0.00076 1.91611 A45 1.91712 -0.00009 0.00000 -0.00086 -0.00083 1.91629 A46 1.91512 0.00012 0.00000 0.00238 0.00237 1.91750 A47 1.91968 -0.00005 0.00000 -0.00169 -0.00170 1.91798 A48 1.87415 0.00006 0.00000 0.00033 0.00031 1.87447 A49 1.86761 -0.00008 0.00000 -0.00192 -0.00203 1.86558 A50 1.86756 -0.00027 0.00000 -0.00201 -0.00205 1.86551 D1 -2.98862 -0.00011 0.00000 -0.00741 -0.00746 -2.99607 D2 0.58978 -0.00001 0.00000 0.00936 0.00933 0.59911 D3 -1.12640 -0.00011 0.00000 -0.01130 -0.01121 -1.13762 D4 -0.08941 0.00001 0.00000 -0.00708 -0.00713 -0.09654 D5 -2.79420 0.00012 0.00000 0.00969 0.00966 -2.78454 D6 1.77280 0.00002 0.00000 -0.01097 -0.01088 1.76191 D7 0.00656 -0.00004 0.00000 -0.00591 -0.00590 0.00066 D8 2.89198 0.00012 0.00000 0.00791 0.00792 2.89990 D9 -2.89352 -0.00014 0.00000 -0.00661 -0.00660 -2.90012 D10 -0.00810 0.00002 0.00000 0.00720 0.00721 -0.00088 D11 -2.71757 -0.00012 0.00000 -0.02769 -0.02766 -2.74523 D12 1.56559 -0.00011 0.00000 -0.02496 -0.02495 1.54064 D13 -0.54209 -0.00008 0.00000 -0.02263 -0.02269 -0.56478 D14 0.84791 -0.00003 0.00000 -0.01386 -0.01389 0.83401 D15 -1.15213 -0.00002 0.00000 -0.01112 -0.01118 -1.16330 D16 3.02338 0.00002 0.00000 -0.00880 -0.00892 3.01447 D17 -0.93964 -0.00003 0.00000 -0.01605 -0.01611 -0.95575 D18 -2.93967 -0.00002 0.00000 -0.01332 -0.01340 -2.95306 D19 1.23584 0.00002 0.00000 -0.01099 -0.01114 1.22470 D20 0.95140 0.00022 0.00000 0.03245 0.03254 0.98394 D21 -1.29544 0.00037 0.00000 0.03673 0.03673 -1.25870 D22 2.98652 0.00020 0.00000 0.03176 0.03175 3.01828 D23 3.07570 0.00016 0.00000 0.03560 0.03566 3.11136 D24 0.82886 0.00031 0.00000 0.03988 0.03986 0.86872 D25 -1.17236 0.00013 0.00000 0.03490 0.03488 -1.13748 D26 -1.16791 0.00004 0.00000 0.03230 0.03236 -1.13555 D27 2.86843 0.00019 0.00000 0.03658 0.03656 2.90499 D28 0.86721 0.00002 0.00000 0.03161 0.03158 0.89879 D29 3.00571 -0.00014 0.00000 -0.00866 -0.00864 2.99708 D30 0.12189 -0.00030 0.00000 -0.02278 -0.02275 0.09915 D31 -0.61356 -0.00003 0.00000 0.01095 0.01100 -0.60256 D32 2.78581 -0.00019 0.00000 -0.00317 -0.00311 2.78270 D33 1.14947 0.00003 0.00000 -0.00947 -0.00957 1.13990 D34 -1.73435 -0.00013 0.00000 -0.02359 -0.02368 -1.75802 D35 0.59827 -0.00025 0.00000 -0.02492 -0.02488 0.57339 D36 2.78068 -0.00021 0.00000 -0.02606 -0.02612 2.75456 D37 -1.50875 -0.00007 0.00000 -0.02271 -0.02275 -1.53150 D38 -3.00256 -0.00010 0.00000 -0.00760 -0.00749 -3.01005 D39 -0.82015 -0.00006 0.00000 -0.00875 -0.00873 -0.82888 D40 1.17360 0.00008 0.00000 -0.00540 -0.00536 1.16824 D41 -1.20822 -0.00004 0.00000 -0.01187 -0.01170 -1.21992 D42 0.97419 0.00000 0.00000 -0.01301 -0.01294 0.96125 D43 2.96794 0.00014 0.00000 -0.00966 -0.00957 2.95838 D44 -1.02055 0.00033 0.00000 0.03187 0.03174 -0.98881 D45 1.22325 0.00014 0.00000 0.03063 0.03066 1.25391 D46 -3.04897 0.00004 0.00000 0.02592 0.02588 -3.02309 D47 3.13263 0.00035 0.00000 0.03441 0.03433 -3.11622 D48 -0.90675 0.00016 0.00000 0.03318 0.03325 -0.87349 D49 1.10422 0.00006 0.00000 0.02847 0.02848 1.13269 D50 1.09592 0.00039 0.00000 0.03428 0.03420 1.13012 D51 -2.94346 0.00020 0.00000 0.03305 0.03312 -2.91033 D52 -0.93249 0.00009 0.00000 0.02833 0.02834 -0.90415 D53 -0.03268 0.00003 0.00000 0.02752 0.02751 -0.00517 D54 -2.19419 -0.00006 0.00000 0.02828 0.02832 -2.16587 D55 2.05601 -0.00009 0.00000 0.02729 0.02732 2.08333 D56 2.12159 0.00013 0.00000 0.03269 0.03263 2.15422 D57 -0.03992 0.00004 0.00000 0.03345 0.03345 -0.00647 D58 -2.07291 0.00001 0.00000 0.03246 0.03244 -2.04046 D59 -2.12724 0.00009 0.00000 0.03231 0.03226 -2.09498 D60 1.99443 0.00000 0.00000 0.03306 0.03308 2.02751 D61 -0.03855 -0.00003 0.00000 0.03207 0.03207 -0.00648 D62 0.03268 0.00003 0.00000 -0.03042 -0.03043 0.00225 D63 -1.76017 0.00016 0.00000 -0.00511 -0.00502 -1.76519 D64 2.02956 0.00007 0.00000 -0.01813 -0.01812 2.01144 D65 1.78437 -0.00014 0.00000 -0.01847 -0.01856 1.76581 D66 -0.00848 -0.00002 0.00000 0.00684 0.00685 -0.00163 D67 -2.50194 -0.00010 0.00000 -0.00618 -0.00625 -2.50818 D68 -1.98085 0.00000 0.00000 -0.02680 -0.02682 -2.00767 D69 2.50949 0.00013 0.00000 -0.00149 -0.00142 2.50807 D70 0.01603 0.00004 0.00000 -0.01451 -0.01451 0.00152 D71 -1.93008 0.00012 0.00000 0.01762 0.01779 -1.91229 D72 0.07508 0.00002 0.00000 0.02072 0.02068 0.09576 D73 2.68480 0.00004 0.00000 0.00971 0.00968 2.69448 D74 1.90720 0.00007 0.00000 0.00439 0.00425 1.91145 D75 -0.10058 -0.00008 0.00000 0.00236 0.00240 -0.09819 D76 -2.68250 -0.00010 0.00000 -0.01153 -0.01148 -2.69398 D77 -2.21978 0.00003 0.00000 -0.01781 -0.01779 -2.23757 D78 1.95032 -0.00004 0.00000 -0.01957 -0.01956 1.93076 D79 -0.13578 -0.00008 0.00000 -0.01908 -0.01904 -0.15481 D80 2.22923 -0.00002 0.00000 0.00913 0.00913 2.23836 D81 -1.93780 -0.00007 0.00000 0.00824 0.00824 -1.92955 D82 0.14538 0.00008 0.00000 0.01036 0.01033 0.15571 Item Value Threshold Converged? Maximum Force 0.003774 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.091799 0.001800 NO RMS Displacement 0.020598 0.001200 NO Predicted change in Energy=-1.100518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558877 1.553470 -0.036682 2 6 0 -2.511528 2.178348 0.753126 3 6 0 -2.447093 -0.549493 0.705564 4 6 0 -1.525235 0.146258 -0.061010 5 1 0 -1.010438 2.120210 -0.786642 6 1 0 -2.639969 3.257194 0.677874 7 1 0 -2.523841 -1.630129 0.594144 8 1 0 -0.951639 -0.367363 -0.830148 9 6 0 -2.938750 1.560071 2.068577 10 1 0 -3.931240 1.934283 2.342779 11 1 0 -2.257141 1.927906 2.848107 12 6 0 -2.898021 0.002607 2.042653 13 1 0 -3.867690 -0.431681 2.309770 14 1 0 -2.192462 -0.354637 2.805608 15 6 0 -4.420233 1.478345 -0.362588 16 6 0 -4.383124 0.090062 -0.387245 17 6 0 -6.086260 0.715432 0.965644 18 1 0 -4.161809 2.150270 -1.163973 19 1 0 -4.091075 -0.537426 -1.212795 20 1 0 -7.163394 0.691347 0.753734 21 1 0 -5.915193 0.700254 2.050774 22 8 0 -5.509875 1.889529 0.401113 23 8 0 -5.450152 -0.405260 0.359046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386294 0.000000 3 C 2.400481 2.729016 0.000000 4 C 1.407824 2.401037 1.386192 0.000000 5 H 1.088311 2.151170 3.379049 2.165189 0.000000 6 H 2.140566 1.089068 3.811671 3.386223 2.468382 7 H 3.385911 3.811813 1.089072 2.140559 4.273406 8 H 2.165162 3.379445 2.151271 1.088297 2.488648 9 C 2.517182 1.514991 2.559256 2.920964 3.490618 10 H 3.381562 2.145262 3.324501 3.842408 4.284732 11 H 2.991619 2.125178 3.280866 3.488972 3.847421 12 C 2.919267 2.558536 1.515242 2.516064 4.006510 13 H 3.844122 3.327847 2.146032 3.382559 4.925830 14 H 3.481510 3.275743 2.124380 2.985563 4.519547 15 C 2.880836 2.319047 3.024295 3.201003 3.495499 16 C 3.200129 3.027252 2.313326 2.876998 3.956769 17 C 4.712129 3.868333 3.861504 4.709664 5.550484 18 H 2.898657 2.529721 3.704611 3.490575 3.174023 19 H 3.488139 3.706109 2.526445 2.894403 4.090838 20 H 5.725262 4.883752 4.877038 5.722741 6.501789 21 H 4.905399 3.931105 3.924178 4.902885 5.841560 22 O 3.989359 3.032724 3.927105 4.373775 4.659281 23 O 4.374385 3.932663 3.026424 3.985674 5.234659 6 7 8 9 10 6 H 0.000000 7 H 4.889419 0.000000 8 H 4.273406 2.468806 0.000000 9 C 2.214396 3.538852 4.008268 0.000000 10 H 2.487847 4.212306 4.923724 1.095563 0.000000 11 H 2.573611 4.220319 4.527931 1.098891 1.748715 12 C 3.538580 2.214501 3.489738 1.558212 2.211106 13 H 4.216418 2.487082 4.285624 2.210922 2.367047 14 H 4.215784 2.574347 3.841683 2.183177 2.911479 15 C 2.723271 3.764870 3.956816 2.848163 2.786755 16 C 3.768792 2.716453 3.490056 3.205964 3.325414 17 C 4.291886 4.281413 5.546319 3.440450 2.833056 18 H 2.633188 4.479434 4.093300 3.506222 3.520955 19 H 4.481013 2.629687 3.167238 4.061373 4.333244 20 H 5.201029 5.190392 6.497342 4.509004 3.810088 21 H 4.376058 4.365057 5.837498 3.098196 2.354604 22 O 3.191154 4.619703 5.233267 3.082153 2.502830 23 O 4.627348 3.181017 4.653197 3.618309 3.422828 11 12 13 14 15 11 H 0.000000 12 C 2.183177 0.000000 13 H 2.907116 1.095543 0.000000 14 H 2.283854 1.098879 1.748765 0.000000 15 C 3.897388 3.206263 3.330916 4.284886 0.000000 16 C 4.285438 2.849138 2.794956 3.897572 1.388998 17 C 4.435754 3.439904 2.836300 4.437587 2.263158 18 H 4.446796 4.061044 4.338188 5.090232 1.077258 19 H 5.092358 3.508983 3.531225 4.448113 2.212359 20 H 5.476020 4.508779 3.813674 5.478543 3.064388 21 H 3.940078 3.096790 2.353853 3.942245 2.943577 22 O 4.070569 3.616202 3.424582 4.671521 1.392706 23 O 4.672730 3.084520 2.512013 4.074404 2.264831 16 17 18 19 20 16 C 0.000000 17 C 2.263199 0.000000 18 H 2.212858 3.208978 0.000000 19 H 1.077296 3.208741 2.689070 0.000000 20 H 3.064845 1.098045 3.849099 3.849190 0.000000 21 H 2.943383 1.098636 3.938464 3.938292 1.800111 22 O 2.264764 1.424577 2.082009 3.241574 2.072223 23 O 1.393142 1.424270 3.241936 2.082125 2.072082 21 22 23 21 H 0.000000 22 O 2.073654 0.000000 23 O 2.073732 2.295952 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 -2.111375 -0.697742 -0.729976 2 6 0 -1.198297 -1.364580 0.072163 3 6 0 -1.190751 1.364401 0.083859 4 6 0 -2.107890 0.710064 -0.723746 5 1 0 -2.652514 -1.233396 -1.507577 6 1 0 -1.095698 -2.444570 -0.023565 7 1 0 -1.082904 2.444781 -0.001145 8 1 0 -2.645670 1.255220 -1.497044 9 6 0 -0.793200 -0.786440 1.412628 10 1 0 0.180989 -1.192661 1.706226 11 1 0 -1.506214 -1.152864 2.164230 12 6 0 -0.792863 0.771752 1.420427 13 1 0 0.179639 1.174316 1.724393 14 1 0 -1.510577 1.130976 2.171014 15 6 0 0.759150 -0.691423 -0.973418 16 6 0 0.758690 0.697564 -0.968039 17 6 0 2.405500 -0.001830 0.417939 18 1 0 0.506565 -1.338772 -1.796598 19 1 0 0.506814 1.350282 -1.787236 20 1 0 3.488541 -0.001714 0.237035 21 1 0 2.203772 -0.005603 1.497889 22 8 0 1.815395 -1.147757 -0.188731 23 8 0 1.816289 1.148182 -0.181100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9103195 1.0124569 0.9483682 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5053711636 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999620 0.027177 0.000332 -0.004672 Ang= 3.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488668049 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0093 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 0.000077393 0.000028212 -0.000049848 2 6 0.000005024 0.000101359 0.000129365 3 6 -0.000079949 -0.000176752 0.000272030 4 6 0.000187042 0.000103593 -0.000237587 5 1 -0.000009608 -0.000003218 -0.000005258 6 1 -0.000020073 0.000003467 -0.000022014 7 1 -0.000010571 -0.000001857 -0.000011442 8 1 0.000008054 0.000003488 -0.000004166 9 6 -0.000025053 -0.000057815 -0.000003700 10 1 0.000003902 -0.000006928 0.000018090 11 1 0.000012850 0.000009987 -0.000017531 12 6 -0.000055233 0.000002006 0.000003296 13 1 -0.000014253 0.000001372 -0.000029011 14 1 -0.000012520 -0.000001246 0.000007789 15 6 -0.000054953 -0.000004767 -0.000111672 16 6 -0.000119690 -0.000058334 0.000006102 17 6 0.000020415 0.000037844 0.000048174 18 1 0.000040440 0.000009201 0.000027628 19 1 -0.000000171 -0.000006143 0.000013597 20 1 -0.000001673 -0.000000290 0.000004940 21 1 -0.000007410 -0.000004516 0.000013720 22 8 -0.000009817 0.000020372 -0.000005257 23 8 0.000065855 0.000000964 -0.000047244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272030 RMS 0.000066844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314976 RMS 0.000031895 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 13 22 23 24 25 26 27 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03901 0.00124 0.00159 0.00392 0.00563 Eigenvalues --- 0.01433 0.01581 0.01770 0.02008 0.02197 Eigenvalues --- 0.02429 0.02883 0.03192 0.03359 0.03548 Eigenvalues --- 0.03732 0.03992 0.04082 0.04300 0.04439 Eigenvalues --- 0.04692 0.05506 0.05653 0.06230 0.06773 Eigenvalues --- 0.07026 0.07816 0.07950 0.08759 0.09534 Eigenvalues --- 0.09682 0.09925 0.10894 0.11109 0.11193 Eigenvalues --- 0.11984 0.12048 0.14961 0.17876 0.19902 Eigenvalues --- 0.22876 0.23054 0.24472 0.26080 0.28218 Eigenvalues --- 0.30489 0.31904 0.32541 0.33369 0.33573 Eigenvalues --- 0.33943 0.34314 0.34397 0.34551 0.34751 Eigenvalues --- 0.34871 0.35206 0.35320 0.35552 0.36624 Eigenvalues --- 0.38024 0.40192 0.55435 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 0.62279 0.54377 0.15680 -0.13380 -0.13278 R17 D31 D73 D63 D32 1 -0.12109 0.11619 0.11618 0.11159 0.11071 RFO step: Lambda0=1.115013708D-07 Lambda=-3.21543572D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00349355 RMS(Int)= 0.00000626 Iteration 2 RMS(Cart)= 0.00000752 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61972 0.00011 0.00000 0.00165 0.00165 2.62136 R2 2.66040 0.00005 0.00000 -0.00005 -0.00006 2.66035 R3 2.05661 0.00000 0.00000 -0.00002 -0.00002 2.05659 R4 2.05804 0.00001 0.00000 -0.00001 -0.00001 2.05803 R5 2.86292 0.00004 0.00000 0.00013 0.00013 2.86304 R6 4.38236 0.00004 0.00000 -0.00629 -0.00629 4.37607 R7 2.61952 0.00031 0.00000 0.00133 0.00133 2.62086 R8 2.05805 0.00000 0.00000 0.00002 0.00002 2.05807 R9 2.86339 0.00000 0.00000 -0.00022 -0.00022 2.86317 R10 4.37155 0.00005 0.00000 0.00495 0.00495 4.37651 R11 2.05658 0.00001 0.00000 0.00000 0.00000 2.05658 R12 2.07031 0.00000 0.00000 -0.00002 -0.00002 2.07030 R13 2.07660 0.00000 0.00000 0.00001 0.00001 2.07661 R14 2.94459 0.00001 0.00000 -0.00004 -0.00004 2.94455 R15 2.07028 0.00000 0.00000 -0.00003 -0.00003 2.07025 R16 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R17 2.62483 0.00005 0.00000 0.00064 0.00064 2.62547 R18 2.03572 -0.00001 0.00000 0.00001 0.00001 2.03573 R19 2.63183 0.00001 0.00000 0.00036 0.00036 2.63220 R20 2.03579 -0.00001 0.00000 -0.00006 -0.00006 2.03573 R21 2.63266 -0.00006 0.00000 -0.00040 -0.00040 2.63226 R22 2.07500 0.00000 0.00000 -0.00011 -0.00011 2.07489 R23 2.07612 0.00001 0.00000 0.00004 0.00004 2.07616 R24 2.69206 0.00000 0.00000 -0.00032 -0.00032 2.69174 R25 2.69148 0.00004 0.00000 0.00033 0.00033 2.69181 A1 2.06784 0.00000 0.00000 -0.00050 -0.00051 2.06733 A2 2.09922 0.00000 0.00000 0.00016 0.00016 2.09938 A3 2.09044 0.00000 0.00000 0.00012 0.00012 2.09057 A4 2.08082 -0.00002 0.00000 -0.00014 -0.00014 2.08068 A5 2.09962 0.00002 0.00000 -0.00129 -0.00130 2.09832 A6 1.72687 0.00002 0.00000 0.00004 0.00005 1.72691 A7 2.01641 0.00002 0.00000 0.00040 0.00040 2.01682 A8 1.74031 0.00000 0.00000 -0.00096 -0.00096 1.73935 A9 1.63329 -0.00004 0.00000 0.00330 0.00330 1.63659 A10 2.08096 0.00000 0.00000 -0.00029 -0.00029 2.08066 A11 2.09788 0.00001 0.00000 0.00124 0.00124 2.09912 A12 1.72801 0.00000 0.00000 -0.00016 -0.00016 1.72785 A13 2.01623 0.00000 0.00000 0.00005 0.00005 2.01628 A14 1.73860 0.00000 0.00000 0.00106 0.00106 1.73966 A15 1.63791 -0.00004 0.00000 -0.00315 -0.00315 1.63476 A16 2.06718 -0.00005 0.00000 0.00022 0.00021 2.06739 A17 2.09042 0.00002 0.00000 0.00015 0.00015 2.09057 A18 2.09955 0.00003 0.00000 -0.00018 -0.00018 2.09938 A19 1.91069 0.00000 0.00000 0.00059 0.00059 1.91129 A20 1.88013 -0.00002 0.00000 -0.00104 -0.00104 1.87910 A21 1.96719 0.00003 0.00000 0.00054 0.00053 1.96772 A22 1.84422 0.00001 0.00000 0.00002 0.00002 1.84424 A23 1.94900 -0.00002 0.00000 -0.00022 -0.00022 1.94878 A24 1.90727 0.00000 0.00000 0.00004 0.00004 1.90731 A25 1.96779 0.00001 0.00000 -0.00022 -0.00023 1.96756 A26 1.91147 -0.00001 0.00000 -0.00089 -0.00089 1.91058 A27 1.87878 0.00000 0.00000 0.00099 0.00100 1.87978 A28 1.94876 0.00000 0.00000 0.00018 0.00018 1.94894 A29 1.90728 -0.00001 0.00000 0.00009 0.00009 1.90738 A30 1.84434 0.00001 0.00000 -0.00010 -0.00010 1.84424 A31 1.86319 0.00002 0.00000 0.00151 0.00150 1.86469 A32 1.54298 -0.00001 0.00000 0.00100 0.00101 1.54398 A33 1.86608 -0.00003 0.00000 -0.00120 -0.00120 1.86489 A34 2.21906 0.00002 0.00000 -0.00029 -0.00029 2.21876 A35 1.90258 -0.00001 0.00000 -0.00016 -0.00016 1.90241 A36 1.99486 0.00000 0.00000 -0.00049 -0.00049 1.99437 A37 1.86533 0.00000 0.00000 -0.00139 -0.00139 1.86394 A38 1.54489 0.00001 0.00000 -0.00108 -0.00108 1.54380 A39 1.86465 -0.00003 0.00000 0.00136 0.00136 1.86601 A40 2.21807 0.00000 0.00000 0.00079 0.00079 2.21886 A41 1.90222 0.00000 0.00000 -0.00018 -0.00018 1.90204 A42 1.99440 0.00000 0.00000 0.00025 0.00025 1.99465 A43 1.92097 -0.00001 0.00000 -0.00006 -0.00006 1.92091 A44 1.91611 0.00000 0.00000 0.00000 0.00000 1.91612 A45 1.91629 0.00000 0.00000 -0.00010 -0.00009 1.91620 A46 1.91750 0.00001 0.00000 0.00045 0.00045 1.91794 A47 1.91798 0.00000 0.00000 -0.00015 -0.00015 1.91783 A48 1.87447 -0.00001 0.00000 -0.00014 -0.00015 1.87432 A49 1.86558 0.00000 0.00000 -0.00024 -0.00024 1.86533 A50 1.86551 0.00001 0.00000 0.00008 0.00008 1.86558 D1 -2.99607 0.00001 0.00000 -0.00010 -0.00010 -2.99617 D2 0.59911 -0.00002 0.00000 0.00235 0.00235 0.60146 D3 -1.13762 0.00001 0.00000 -0.00126 -0.00126 -1.13888 D4 -0.09654 0.00000 0.00000 -0.00110 -0.00110 -0.09764 D5 -2.78454 -0.00003 0.00000 0.00135 0.00135 -2.78319 D6 1.76191 0.00001 0.00000 -0.00226 -0.00226 1.75965 D7 0.00066 -0.00001 0.00000 -0.00079 -0.00079 -0.00013 D8 2.89990 0.00000 0.00000 0.00006 0.00006 2.89995 D9 -2.90012 0.00000 0.00000 0.00020 0.00020 -2.89992 D10 -0.00088 0.00001 0.00000 0.00104 0.00104 0.00016 D11 -2.74523 0.00000 0.00000 -0.00664 -0.00664 -2.75187 D12 1.54064 0.00001 0.00000 -0.00642 -0.00642 1.53422 D13 -0.56478 0.00000 0.00000 -0.00609 -0.00609 -0.57087 D14 0.83401 -0.00002 0.00000 -0.00416 -0.00416 0.82985 D15 -1.16330 -0.00001 0.00000 -0.00394 -0.00394 -1.16724 D16 3.01447 -0.00002 0.00000 -0.00361 -0.00362 3.01085 D17 -0.95575 0.00000 0.00000 -0.00482 -0.00482 -0.96057 D18 -2.95306 0.00001 0.00000 -0.00459 -0.00460 -2.95766 D19 1.22470 0.00000 0.00000 -0.00427 -0.00427 1.22043 D20 0.98394 0.00004 0.00000 0.00438 0.00439 0.98833 D21 -1.25870 0.00002 0.00000 0.00402 0.00402 -1.25468 D22 3.01828 0.00002 0.00000 0.00435 0.00435 3.02262 D23 3.11136 0.00002 0.00000 0.00397 0.00397 3.11534 D24 0.86872 0.00000 0.00000 0.00361 0.00361 0.87233 D25 -1.13748 0.00000 0.00000 0.00393 0.00393 -1.13355 D26 -1.13555 0.00003 0.00000 0.00497 0.00497 -1.13058 D27 2.90499 0.00001 0.00000 0.00461 0.00461 2.90960 D28 0.89879 0.00001 0.00000 0.00493 0.00493 0.90372 D29 2.99708 0.00000 0.00000 -0.00013 -0.00013 2.99695 D30 0.09915 -0.00001 0.00000 -0.00102 -0.00102 0.09812 D31 -0.60256 0.00003 0.00000 0.00232 0.00233 -0.60023 D32 2.78270 0.00002 0.00000 0.00143 0.00143 2.78413 D33 1.13990 -0.00001 0.00000 -0.00119 -0.00119 1.13871 D34 -1.75802 -0.00001 0.00000 -0.00209 -0.00209 -1.76011 D35 0.57339 -0.00002 0.00000 -0.00590 -0.00590 0.56749 D36 2.75456 -0.00002 0.00000 -0.00650 -0.00650 2.74806 D37 -1.53150 -0.00002 0.00000 -0.00654 -0.00654 -1.53805 D38 -3.01005 0.00001 0.00000 -0.00363 -0.00363 -3.01368 D39 -0.82888 0.00001 0.00000 -0.00424 -0.00424 -0.83312 D40 1.16824 0.00001 0.00000 -0.00428 -0.00428 1.16396 D41 -1.21992 -0.00001 0.00000 -0.00403 -0.00403 -1.22394 D42 0.96125 -0.00001 0.00000 -0.00463 -0.00463 0.95662 D43 2.95838 -0.00001 0.00000 -0.00468 -0.00467 2.95370 D44 -0.98881 0.00000 0.00000 0.00406 0.00405 -0.98476 D45 1.25391 0.00001 0.00000 0.00422 0.00422 1.25813 D46 -3.02309 0.00001 0.00000 0.00428 0.00428 -3.01881 D47 -3.11622 0.00000 0.00000 0.00410 0.00410 -3.11212 D48 -0.87349 0.00000 0.00000 0.00426 0.00426 -0.86923 D49 1.13269 0.00001 0.00000 0.00432 0.00432 1.13702 D50 1.13012 0.00001 0.00000 0.00459 0.00459 1.13471 D51 -2.91033 0.00001 0.00000 0.00475 0.00475 -2.90559 D52 -0.90415 0.00001 0.00000 0.00481 0.00481 -0.89934 D53 -0.00517 0.00000 0.00000 0.00733 0.00733 0.00216 D54 -2.16587 0.00001 0.00000 0.00854 0.00854 -2.15733 D55 2.08333 0.00000 0.00000 0.00850 0.00850 2.09182 D56 2.15422 0.00001 0.00000 0.00835 0.00834 2.16257 D57 -0.00647 0.00002 0.00000 0.00955 0.00955 0.00308 D58 -2.04046 0.00001 0.00000 0.00952 0.00951 -2.03095 D59 -2.09498 0.00001 0.00000 0.00827 0.00827 -2.08671 D60 2.02751 0.00001 0.00000 0.00947 0.00948 2.03699 D61 -0.00648 0.00001 0.00000 0.00944 0.00944 0.00296 D62 0.00225 0.00000 0.00000 -0.00424 -0.00424 -0.00199 D63 -1.76519 -0.00001 0.00000 -0.00200 -0.00200 -1.76718 D64 2.01144 -0.00003 0.00000 -0.00347 -0.00347 2.00798 D65 1.76581 0.00000 0.00000 -0.00178 -0.00178 1.76403 D66 -0.00163 -0.00001 0.00000 0.00046 0.00046 -0.00117 D67 -2.50818 -0.00003 0.00000 -0.00101 -0.00101 -2.50919 D68 -2.00767 0.00003 0.00000 -0.00354 -0.00354 -2.01122 D69 2.50807 0.00002 0.00000 -0.00130 -0.00130 2.50677 D70 0.00152 0.00000 0.00000 -0.00277 -0.00277 -0.00125 D71 -1.91229 0.00001 0.00000 0.00332 0.00332 -1.90897 D72 0.09576 0.00001 0.00000 0.00437 0.00437 0.10014 D73 2.69448 0.00004 0.00000 0.00292 0.00292 2.69739 D74 1.91145 -0.00002 0.00000 -0.00097 -0.00097 1.91047 D75 -0.09819 -0.00001 0.00000 0.00003 0.00004 -0.09815 D76 -2.69398 -0.00002 0.00000 -0.00147 -0.00147 -2.69545 D77 -2.23757 0.00000 0.00000 -0.00410 -0.00410 -2.24167 D78 1.93076 0.00000 0.00000 -0.00431 -0.00431 1.92645 D79 -0.15481 -0.00001 0.00000 -0.00430 -0.00429 -0.15911 D80 2.23836 0.00000 0.00000 0.00254 0.00254 2.24089 D81 -1.92955 0.00000 0.00000 0.00231 0.00231 -1.92725 D82 0.15571 0.00001 0.00000 0.00267 0.00267 0.15838 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.012569 0.001800 NO RMS Displacement 0.003494 0.001200 NO Predicted change in Energy=-1.551727D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560196 1.555391 -0.036726 2 6 0 -2.515663 2.177970 0.753023 3 6 0 -2.444190 -0.550068 0.705853 4 6 0 -1.523492 0.148284 -0.061026 5 1 0 -1.013186 2.123415 -0.786745 6 1 0 -2.646620 3.256526 0.677979 7 1 0 -2.518262 -1.630858 0.594000 8 1 0 -0.948179 -0.364240 -0.829613 9 6 0 -2.938910 1.558222 2.069143 10 1 0 -3.929900 1.932910 2.348051 11 1 0 -2.253588 1.924811 2.846008 12 6 0 -2.899767 0.000765 2.041758 13 1 0 -3.871185 -0.432906 2.303400 14 1 0 -2.198516 -0.358173 2.807890 15 6 0 -4.418888 1.476864 -0.364442 16 6 0 -4.383942 0.088145 -0.386694 17 6 0 -6.084870 0.719070 0.966455 18 1 0 -4.159222 2.146749 -1.167137 19 1 0 -4.092535 -0.541897 -1.210482 20 1 0 -7.162542 0.694853 0.757628 21 1 0 -5.910842 0.706756 2.051169 22 8 0 -5.509535 1.890913 0.396621 23 8 0 -5.451006 -0.403903 0.361317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387165 0.000000 3 C 2.401214 2.729382 0.000000 4 C 1.407795 2.401397 1.386897 0.000000 5 H 1.088301 2.152045 3.379812 2.165230 0.000000 6 H 2.141257 1.089065 3.812075 3.386549 2.469304 7 H 3.386427 3.812148 1.089084 2.141021 4.273906 8 H 2.165229 3.380026 2.151798 1.088298 2.488873 9 C 2.517050 1.515057 2.558944 2.920437 3.490551 10 H 3.383072 2.145748 3.327059 3.844390 4.286076 11 H 2.987878 2.124467 3.277441 3.484241 3.843817 12 C 2.920857 2.559023 1.515127 2.517458 4.008149 13 H 3.843199 3.325324 2.145274 3.382300 4.924624 14 H 3.487265 3.279495 2.125027 2.990458 4.526001 15 C 2.878486 2.315716 3.025461 3.200078 3.492158 16 C 3.201380 3.026019 2.315948 2.879558 3.957823 17 C 4.709404 3.861759 3.864347 4.710381 5.546880 18 H 2.895250 2.527701 3.704356 3.487752 3.169035 19 H 3.491283 3.706690 2.527736 2.897857 4.094609 20 H 5.723444 4.877822 4.880098 5.724318 6.499266 21 H 4.899755 3.921338 3.925195 4.901234 5.835041 22 O 3.987185 3.028646 3.930694 4.374327 4.655273 23 O 4.374434 3.928834 3.030018 3.988564 5.234465 6 7 8 9 10 6 H 0.000000 7 H 4.889790 0.000000 8 H 4.274047 2.469039 0.000000 9 C 2.214725 3.538816 4.007699 0.000000 10 H 2.487550 4.215431 4.925962 1.095555 0.000000 11 H 2.574546 4.217152 4.522614 1.098896 1.748728 12 C 3.538920 2.214440 3.490944 1.558189 2.210921 13 H 4.213485 2.487477 4.285376 2.211018 2.366965 14 H 4.219403 2.573573 3.846402 2.183231 2.908299 15 C 2.719333 3.766819 3.956244 2.849436 2.793690 16 C 3.767022 2.719834 3.493608 3.206304 3.329886 17 C 4.282928 4.287375 5.548425 3.437611 2.833040 18 H 2.631354 4.479361 4.090206 3.508424 3.529144 19 H 4.481626 2.630652 3.172317 4.061686 4.337542 20 H 5.192501 5.196638 6.500717 4.506057 3.809489 21 H 4.363727 4.370055 5.837290 3.091552 2.348558 22 O 3.184391 4.624884 5.234055 3.084823 2.510994 23 O 4.622077 3.187561 4.657825 3.616245 3.423678 11 12 13 14 15 11 H 0.000000 12 C 2.183190 0.000000 13 H 2.910304 1.095528 0.000000 14 H 2.283966 1.098884 1.748690 0.000000 15 C 3.898226 3.205682 3.326346 4.284985 0.000000 16 C 4.285104 2.847419 2.787655 3.896237 1.389337 17 C 4.434553 3.437605 2.831055 4.433405 2.262971 18 H 4.448149 4.060602 4.333845 5.091154 1.077262 19 H 5.091315 3.506315 3.522534 4.446165 2.213071 20 H 5.474666 4.505775 3.807136 5.473024 3.065652 21 H 3.935852 3.092747 2.350032 3.935487 2.941796 22 O 4.074536 3.618015 3.423468 4.672842 1.392898 23 O 4.671197 3.081633 2.503670 4.070196 2.264791 16 17 18 19 20 16 C 0.000000 17 C 2.263236 0.000000 18 H 2.213016 3.209144 0.000000 19 H 1.077264 3.209127 2.689822 0.000000 20 H 3.065646 1.097985 3.851319 3.850708 0.000000 21 H 2.942325 1.098654 3.936908 3.937479 1.800040 22 O 2.265064 1.424408 2.081859 3.241795 2.072033 23 O 1.392931 1.424445 3.242022 2.082076 2.072121 21 22 23 21 H 0.000000 22 O 2.073838 0.000000 23 O 2.073792 2.295834 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 -2.109522 -0.706258 -0.725220 2 6 0 -1.192848 -1.364839 0.081134 3 6 0 -1.195128 1.364537 0.075726 4 6 0 -2.110537 0.701534 -0.727976 5 1 0 -2.648756 -1.248702 -1.499417 6 1 0 -1.086636 -2.445085 -0.007468 7 1 0 -1.091047 2.444695 -0.016639 8 1 0 -2.650671 1.240166 -1.504198 9 6 0 -0.792228 -0.776238 1.418464 10 1 0 0.180745 -1.180105 1.719227 11 1 0 -1.508432 -1.137237 2.169666 12 6 0 -0.791856 0.781947 1.414968 13 1 0 0.182141 1.186845 1.710888 14 1 0 -1.505640 1.146725 2.166630 15 6 0 0.758457 -0.695056 -0.970694 16 6 0 0.758683 0.694280 -0.971648 17 6 0 2.403926 -0.000133 0.418748 18 1 0 0.505338 -1.345778 -1.791051 19 1 0 0.506752 1.344043 -1.793133 20 1 0 3.487409 0.000012 0.240883 21 1 0 2.199239 -0.000048 1.498167 22 8 0 1.816218 -1.148178 -0.185845 23 8 0 1.815766 1.147657 -0.185976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9098618 1.0126599 0.9485993 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5040392487 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003047 -0.000096 -0.000500 Ang= 0.35 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.488668192 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0093 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 -0.000333841 0.000132540 0.000234936 2 6 0.000330469 -0.000269777 -0.000350435 3 6 0.000150484 0.000113553 -0.000092745 4 6 -0.000182586 -0.000024189 0.000160384 5 1 -0.000005708 0.000005058 0.000007214 6 1 -0.000005030 -0.000005204 0.000013302 7 1 -0.000017941 0.000010336 -0.000019037 8 1 0.000006290 -0.000005162 0.000015597 9 6 -0.000006330 0.000007954 0.000022498 10 1 -0.000000164 0.000011139 -0.000017544 11 1 -0.000010996 -0.000010670 0.000017666 12 6 0.000032056 -0.000013832 -0.000013483 13 1 -0.000003653 0.000000422 0.000026623 14 1 0.000013510 0.000009812 -0.000005631 15 6 0.000026211 -0.000010746 0.000020067 16 6 0.000010892 0.000133904 0.000044024 17 6 -0.000002899 0.000011890 -0.000009876 18 1 -0.000011274 -0.000024926 -0.000020300 19 1 -0.000005926 0.000007111 -0.000005549 20 1 -0.000000994 -0.000002240 -0.000004997 21 1 -0.000000619 -0.000006282 0.000008623 22 8 0.000012514 -0.000037187 0.000017566 23 8 0.000005537 -0.000033504 -0.000048900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350435 RMS 0.000095288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457562 RMS 0.000045881 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 13 22 23 24 25 26 27 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03851 0.00023 0.00143 0.00429 0.00602 Eigenvalues --- 0.01433 0.01578 0.01776 0.02003 0.02206 Eigenvalues --- 0.02428 0.02887 0.03163 0.03356 0.03547 Eigenvalues --- 0.03729 0.03996 0.04085 0.04301 0.04438 Eigenvalues --- 0.04690 0.05510 0.05657 0.06226 0.06773 Eigenvalues --- 0.07024 0.07818 0.07953 0.08759 0.09531 Eigenvalues --- 0.09680 0.09917 0.10894 0.11113 0.11194 Eigenvalues --- 0.11983 0.12047 0.14962 0.17876 0.19959 Eigenvalues --- 0.22881 0.23090 0.24527 0.26081 0.28223 Eigenvalues --- 0.30859 0.31905 0.32543 0.33382 0.33573 Eigenvalues --- 0.33944 0.34319 0.34402 0.34555 0.34755 Eigenvalues --- 0.34872 0.35207 0.35327 0.35556 0.36676 Eigenvalues --- 0.38162 0.40220 0.55484 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D76 D67 1 0.62035 0.54953 0.15615 -0.13442 -0.13410 R17 D73 D31 D35 D63 1 -0.12067 0.11934 0.11660 -0.11243 0.11223 RFO step: Lambda0=3.101832709D-08 Lambda=-3.10119631D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00489415 RMS(Int)= 0.00001924 Iteration 2 RMS(Cart)= 0.00002332 RMS(Int)= 0.00000617 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62136 -0.00046 0.00000 -0.00340 -0.00340 2.61797 R2 2.66035 -0.00005 0.00000 0.00014 0.00015 2.66050 R3 2.05659 -0.00001 0.00000 -0.00007 -0.00007 2.05653 R4 2.05803 -0.00001 0.00000 0.00001 0.00001 2.05805 R5 2.86304 0.00002 0.00000 0.00080 0.00080 2.86384 R6 4.37607 -0.00003 0.00000 -0.01295 -0.01295 4.36312 R7 2.62086 -0.00025 0.00000 -0.00228 -0.00228 2.61858 R8 2.05807 -0.00001 0.00000 -0.00008 -0.00008 2.05799 R9 2.86317 -0.00004 0.00000 -0.00039 -0.00039 2.86279 R10 4.37651 -0.00001 0.00000 0.01262 0.01262 4.38913 R11 2.05658 -0.00001 0.00000 0.00003 0.00003 2.05661 R12 2.07030 0.00000 0.00000 -0.00006 -0.00006 2.07024 R13 2.07661 0.00000 0.00000 -0.00005 -0.00005 2.07656 R14 2.94455 -0.00004 0.00000 -0.00001 -0.00001 2.94454 R15 2.07025 0.00001 0.00000 0.00011 0.00011 2.07035 R16 2.07659 0.00000 0.00000 0.00006 0.00006 2.07665 R17 2.62547 -0.00011 0.00000 -0.00053 -0.00054 2.62493 R18 2.03573 0.00000 0.00000 0.00007 0.00007 2.03580 R19 2.63220 0.00000 0.00000 0.00080 0.00080 2.63300 R20 2.03573 0.00000 0.00000 -0.00015 -0.00015 2.03559 R21 2.63226 -0.00002 0.00000 -0.00085 -0.00085 2.63141 R22 2.07489 0.00000 0.00000 -0.00039 -0.00039 2.07450 R23 2.07616 0.00001 0.00000 0.00027 0.00027 2.07642 R24 2.69174 0.00000 0.00000 -0.00032 -0.00032 2.69142 R25 2.69181 0.00000 0.00000 0.00051 0.00050 2.69232 A1 2.06733 0.00004 0.00000 -0.00078 -0.00078 2.06655 A2 2.09938 -0.00003 0.00000 0.00071 0.00071 2.10009 A3 2.09057 -0.00001 0.00000 0.00020 0.00020 2.09076 A4 2.08068 0.00001 0.00000 0.00044 0.00044 2.08112 A5 2.09832 0.00001 0.00000 -0.00111 -0.00112 2.09720 A6 1.72691 0.00000 0.00000 0.00263 0.00263 1.72955 A7 2.01682 -0.00003 0.00000 -0.00132 -0.00131 2.01550 A8 1.73935 -0.00002 0.00000 -0.00269 -0.00269 1.73666 A9 1.63659 0.00003 0.00000 0.00445 0.00446 1.64105 A10 2.08066 0.00002 0.00000 0.00004 0.00004 2.08070 A11 2.09912 -0.00002 0.00000 0.00129 0.00128 2.10040 A12 1.72785 -0.00004 0.00000 -0.00352 -0.00352 1.72433 A13 2.01628 0.00000 0.00000 0.00070 0.00070 2.01698 A14 1.73966 -0.00001 0.00000 0.00132 0.00132 1.74098 A15 1.63476 0.00005 0.00000 -0.00229 -0.00229 1.63247 A16 2.06739 0.00003 0.00000 0.00098 0.00098 2.06838 A17 2.09057 -0.00001 0.00000 -0.00016 -0.00016 2.09041 A18 2.09938 -0.00002 0.00000 -0.00051 -0.00051 2.09887 A19 1.91129 0.00000 0.00000 0.00068 0.00069 1.91197 A20 1.87910 0.00001 0.00000 -0.00105 -0.00105 1.87805 A21 1.96772 -0.00002 0.00000 -0.00013 -0.00014 1.96758 A22 1.84424 0.00000 0.00000 0.00056 0.00056 1.84480 A23 1.94878 0.00002 0.00000 0.00057 0.00058 1.94935 A24 1.90731 -0.00001 0.00000 -0.00067 -0.00066 1.90665 A25 1.96756 -0.00005 0.00000 -0.00074 -0.00075 1.96681 A26 1.91058 0.00002 0.00000 -0.00007 -0.00006 1.91052 A27 1.87978 0.00002 0.00000 0.00098 0.00099 1.88077 A28 1.94894 0.00002 0.00000 0.00068 0.00068 1.94962 A29 1.90738 0.00000 0.00000 -0.00025 -0.00025 1.90713 A30 1.84424 -0.00001 0.00000 -0.00057 -0.00057 1.84366 A31 1.86469 -0.00002 0.00000 0.00128 0.00128 1.86597 A32 1.54398 0.00000 0.00000 0.00173 0.00174 1.54572 A33 1.86489 0.00003 0.00000 0.00407 0.00408 1.86897 A34 2.21876 -0.00002 0.00000 -0.00247 -0.00248 2.21629 A35 1.90241 0.00000 0.00000 -0.00108 -0.00110 1.90132 A36 1.99437 0.00002 0.00000 -0.00062 -0.00063 1.99374 A37 1.86394 -0.00001 0.00000 -0.00163 -0.00164 1.86230 A38 1.54380 0.00002 0.00000 -0.00226 -0.00226 1.54155 A39 1.86601 -0.00001 0.00000 0.00166 0.00167 1.86767 A40 2.21886 -0.00003 0.00000 0.00058 0.00058 2.21944 A41 1.90204 0.00004 0.00000 0.00093 0.00093 1.90297 A42 1.99465 -0.00002 0.00000 -0.00001 0.00000 1.99465 A43 1.92091 0.00000 0.00000 -0.00007 -0.00007 1.92084 A44 1.91612 0.00000 0.00000 0.00028 0.00029 1.91641 A45 1.91620 0.00000 0.00000 -0.00027 -0.00026 1.91594 A46 1.91794 0.00001 0.00000 0.00054 0.00055 1.91849 A47 1.91783 0.00000 0.00000 0.00017 0.00018 1.91801 A48 1.87432 -0.00001 0.00000 -0.00067 -0.00070 1.87362 A49 1.86533 0.00000 0.00000 -0.00056 -0.00059 1.86474 A50 1.86558 -0.00002 0.00000 -0.00128 -0.00132 1.86426 D1 -2.99617 -0.00001 0.00000 -0.00245 -0.00246 -2.99863 D2 0.60146 0.00001 0.00000 0.00276 0.00275 0.60421 D3 -1.13888 -0.00003 0.00000 -0.00386 -0.00387 -1.14275 D4 -0.09764 0.00000 0.00000 -0.00186 -0.00186 -0.09950 D5 -2.78319 0.00002 0.00000 0.00335 0.00335 -2.77984 D6 1.75965 -0.00002 0.00000 -0.00327 -0.00327 1.75639 D7 -0.00013 0.00001 0.00000 0.00062 0.00062 0.00049 D8 2.89995 0.00000 0.00000 0.00200 0.00201 2.90196 D9 -2.89992 0.00000 0.00000 -0.00004 -0.00005 -2.89997 D10 0.00016 -0.00001 0.00000 0.00134 0.00134 0.00150 D11 -2.75187 -0.00001 0.00000 -0.01004 -0.01004 -2.76191 D12 1.53422 -0.00001 0.00000 -0.01049 -0.01049 1.52374 D13 -0.57087 0.00000 0.00000 -0.00887 -0.00887 -0.57974 D14 0.82985 0.00000 0.00000 -0.00545 -0.00545 0.82440 D15 -1.16724 0.00000 0.00000 -0.00590 -0.00590 -1.17314 D16 3.01085 0.00001 0.00000 -0.00427 -0.00428 3.00657 D17 -0.96057 0.00001 0.00000 -0.00444 -0.00445 -0.96501 D18 -2.95766 0.00000 0.00000 -0.00489 -0.00489 -2.96255 D19 1.22043 0.00002 0.00000 -0.00327 -0.00327 1.21716 D20 0.98833 -0.00002 0.00000 -0.00202 -0.00202 0.98631 D21 -1.25468 0.00001 0.00000 -0.00028 -0.00028 -1.25496 D22 3.02262 -0.00001 0.00000 -0.00064 -0.00065 3.02198 D23 3.11534 -0.00001 0.00000 -0.00155 -0.00156 3.11378 D24 0.87233 0.00001 0.00000 0.00018 0.00018 0.87251 D25 -1.13355 -0.00001 0.00000 -0.00018 -0.00019 -1.13374 D26 -1.13058 -0.00004 0.00000 -0.00234 -0.00234 -1.13292 D27 2.90960 -0.00001 0.00000 -0.00060 -0.00061 2.90900 D28 0.90372 -0.00003 0.00000 -0.00096 -0.00097 0.90275 D29 2.99695 -0.00003 0.00000 -0.00355 -0.00354 2.99341 D30 0.09812 -0.00002 0.00000 -0.00499 -0.00498 0.09314 D31 -0.60023 -0.00002 0.00000 0.00164 0.00165 -0.59859 D32 2.78413 -0.00002 0.00000 0.00020 0.00020 2.78433 D33 1.13871 0.00001 0.00000 -0.00292 -0.00292 1.13579 D34 -1.76011 0.00001 0.00000 -0.00436 -0.00436 -1.76447 D35 0.56749 -0.00002 0.00000 -0.00812 -0.00812 0.55938 D36 2.74806 -0.00002 0.00000 -0.00782 -0.00783 2.74023 D37 -1.53805 0.00000 0.00000 -0.00801 -0.00801 -1.54605 D38 -3.01368 -0.00001 0.00000 -0.00329 -0.00328 -3.01697 D39 -0.83312 -0.00001 0.00000 -0.00299 -0.00299 -0.83611 D40 1.16396 0.00000 0.00000 -0.00318 -0.00317 1.16079 D41 -1.22394 0.00001 0.00000 -0.00284 -0.00283 -1.22677 D42 0.95662 0.00001 0.00000 -0.00254 -0.00254 0.95408 D43 2.95370 0.00002 0.00000 -0.00272 -0.00272 2.95098 D44 -0.98476 0.00003 0.00000 -0.00235 -0.00235 -0.98711 D45 1.25813 0.00001 0.00000 -0.00289 -0.00289 1.25524 D46 -3.01881 -0.00001 0.00000 -0.00344 -0.00343 -3.02224 D47 -3.11212 0.00003 0.00000 -0.00173 -0.00173 -3.11385 D48 -0.86923 0.00000 0.00000 -0.00226 -0.00226 -0.87149 D49 1.13702 -0.00001 0.00000 -0.00281 -0.00281 1.13421 D50 1.13471 0.00002 0.00000 -0.00214 -0.00214 1.13257 D51 -2.90559 -0.00001 0.00000 -0.00268 -0.00267 -2.90826 D52 -0.89934 -0.00002 0.00000 -0.00323 -0.00322 -0.90256 D53 0.00216 -0.00001 0.00000 0.01048 0.01047 0.01263 D54 -2.15733 -0.00001 0.00000 0.01060 0.01060 -2.14672 D55 2.09182 -0.00001 0.00000 0.01107 0.01106 2.10289 D56 2.16257 -0.00001 0.00000 0.01172 0.01172 2.17429 D57 0.00308 -0.00001 0.00000 0.01185 0.01185 0.01493 D58 -2.03095 -0.00001 0.00000 0.01231 0.01231 -2.01864 D59 -2.08671 -0.00001 0.00000 0.01234 0.01234 -2.07437 D60 2.03699 -0.00001 0.00000 0.01247 0.01247 2.04946 D61 0.00296 -0.00001 0.00000 0.01293 0.01293 0.01588 D62 -0.00199 0.00003 0.00000 0.00357 0.00357 0.00158 D63 -1.76718 0.00002 0.00000 0.00767 0.00767 -1.75951 D64 2.00798 0.00003 0.00000 0.00511 0.00512 2.01309 D65 1.76403 0.00001 0.00000 0.00581 0.00581 1.76984 D66 -0.00117 0.00000 0.00000 0.00992 0.00991 0.00875 D67 -2.50919 0.00001 0.00000 0.00736 0.00736 -2.50183 D68 -2.01122 0.00001 0.00000 -0.00132 -0.00132 -2.01254 D69 2.50677 0.00000 0.00000 0.00278 0.00278 2.50955 D70 -0.00125 0.00001 0.00000 0.00022 0.00023 -0.00103 D71 -1.90897 0.00000 0.00000 0.00548 0.00548 -1.90348 D72 0.10014 -0.00001 0.00000 0.00857 0.00857 0.10870 D73 2.69739 -0.00002 0.00000 0.00172 0.00172 2.69912 D74 1.91047 -0.00001 0.00000 -0.00945 -0.00945 1.90102 D75 -0.09815 -0.00001 0.00000 -0.00887 -0.00887 -0.10702 D76 -2.69545 0.00001 0.00000 -0.01125 -0.01124 -2.70670 D77 -2.24167 0.00001 0.00000 -0.01337 -0.01337 -2.25504 D78 1.92645 0.00000 0.00000 -0.01381 -0.01382 1.91263 D79 -0.15911 0.00000 0.00000 -0.01393 -0.01393 -0.17304 D80 2.24089 0.00000 0.00000 0.01380 0.01379 2.25468 D81 -1.92725 0.00000 0.00000 0.01365 0.01365 -1.91359 D82 0.15838 0.00000 0.00000 0.01400 0.01400 0.17238 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000046 0.000300 YES Maximum Displacement 0.024721 0.001800 NO RMS Displacement 0.004898 0.001200 NO Predicted change in Energy=-1.542111D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563526 1.555151 -0.037255 2 6 0 -2.519636 2.175937 0.749970 3 6 0 -2.442062 -0.550926 0.709184 4 6 0 -1.523664 0.147991 -0.057759 5 1 0 -1.017256 2.122551 -0.788235 6 1 0 -2.652405 3.254251 0.674555 7 1 0 -2.515167 -1.631718 0.597120 8 1 0 -0.945512 -0.365140 -0.823825 9 6 0 -2.937750 1.558266 2.069192 10 1 0 -3.925637 1.936418 2.354231 11 1 0 -2.245744 1.922873 2.841009 12 6 0 -2.903001 0.000697 2.042688 13 1 0 -3.876825 -0.430732 2.299285 14 1 0 -2.207161 -0.359702 2.813100 15 6 0 -4.418137 1.479256 -0.364111 16 6 0 -4.384646 0.090856 -0.390397 17 6 0 -6.082335 0.717939 0.966506 18 1 0 -4.159757 2.149092 -1.167312 19 1 0 -4.088525 -0.537457 -1.213723 20 1 0 -7.161798 0.694449 0.768183 21 1 0 -5.897760 0.701933 2.049569 22 8 0 -5.512057 1.890904 0.394329 23 8 0 -5.454675 -0.403291 0.351126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385368 0.000000 3 C 2.400949 2.728271 0.000000 4 C 1.407874 2.399364 1.385691 0.000000 5 H 1.088266 2.150830 3.379321 2.165394 0.000000 6 H 2.139923 1.089071 3.811143 3.385142 2.468646 7 H 3.385881 3.810724 1.089043 2.139932 4.272877 8 H 2.165214 3.378131 2.150418 1.088312 2.488980 9 C 2.515078 1.515481 2.558128 2.917607 3.488782 10 H 3.382919 2.146593 3.330774 3.845210 4.285840 11 H 2.980779 2.124029 3.271529 3.474832 3.836726 12 C 2.921761 2.559250 1.514921 2.517170 4.009043 13 H 3.841159 3.322207 2.145090 3.380523 4.922313 14 H 3.493630 3.283841 2.125607 2.994453 4.532887 15 C 2.874265 2.308862 3.029599 3.200639 3.487076 16 C 3.198060 3.020970 2.322626 2.880820 3.952894 17 C 4.704051 3.855577 3.863654 4.706956 5.541397 18 H 2.893131 2.523230 3.709691 3.490630 3.165393 19 H 3.484065 3.698650 2.531520 2.895618 4.085263 20 H 5.721030 4.872864 4.881633 5.724451 6.497484 21 H 4.885530 3.908116 3.912561 4.886757 5.821564 22 O 3.986213 3.026931 3.935294 4.376003 4.653531 23 O 4.373486 3.927588 3.037407 3.990482 5.231511 6 7 8 9 10 6 H 0.000000 7 H 4.888509 0.000000 8 H 4.273011 2.467209 0.000000 9 C 2.214226 3.538583 4.004753 0.000000 10 H 2.485783 4.220007 4.927307 1.095522 0.000000 11 H 2.575162 4.212214 4.511831 1.098869 1.749050 12 C 3.538390 2.214692 3.490344 1.558182 2.211302 13 H 4.209281 2.488743 4.283773 2.211542 2.368290 14 H 4.222827 2.573608 3.849547 2.183062 2.904459 15 C 2.710579 3.771395 3.958820 2.849342 2.800167 16 C 3.760565 2.727159 3.496203 3.208796 3.339127 17 C 4.275808 4.287426 5.546648 3.436638 2.839334 18 H 2.624111 4.484687 4.095207 3.509606 3.535719 19 H 4.472704 2.636668 3.171789 4.061264 4.344754 20 H 5.186132 5.199182 6.503801 4.503486 3.811924 21 H 4.351703 4.358609 5.824071 3.081453 2.346495 22 O 3.180386 4.629399 5.237077 3.089154 2.521908 23 O 4.618975 3.195349 4.659884 3.624137 3.438695 11 12 13 14 15 11 H 0.000000 12 C 2.182674 0.000000 13 H 2.914335 1.095585 0.000000 14 H 2.283072 1.098915 1.748379 0.000000 15 C 3.897291 3.205379 3.321859 4.285423 0.000000 16 C 4.286393 2.850141 2.786453 3.899594 1.389053 17 C 4.436785 3.432313 2.821351 4.425855 2.262676 18 H 4.447613 4.061913 4.330454 5.094149 1.077299 19 H 5.088214 3.507035 3.520999 4.448194 2.213056 20 H 5.474780 4.499223 3.794911 5.462723 3.070128 21 H 3.931195 3.075770 2.330122 3.915427 2.935876 22 O 4.081185 3.618998 3.419479 4.673117 1.393322 23 O 4.680576 3.087982 2.507127 4.075483 2.264941 16 17 18 19 20 16 C 0.000000 17 C 2.261983 0.000000 18 H 2.211449 3.209001 0.000000 19 H 1.077186 3.210093 2.687893 0.000000 20 H 3.069072 1.097781 3.856731 3.858827 0.000000 21 H 2.935364 1.098795 3.932334 3.931729 1.799943 22 O 2.264293 1.424237 2.081850 3.241791 2.071935 23 O 1.392480 1.424712 3.239927 2.081615 2.072012 21 22 23 21 H 0.000000 22 O 2.074184 0.000000 23 O 2.074259 2.295318 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 -2.105315 -0.709792 -0.725913 2 6 0 -1.188885 -1.363234 0.081808 3 6 0 -1.199160 1.365004 0.073249 4 6 0 -2.110465 0.698067 -0.729782 5 1 0 -2.642075 -1.254597 -1.500123 6 1 0 -1.080023 -2.443509 -0.003229 7 1 0 -1.096544 2.444933 -0.022865 8 1 0 -2.652472 1.234353 -1.506343 9 6 0 -0.796242 -0.771806 1.420735 10 1 0 0.173081 -1.177494 1.730569 11 1 0 -1.520014 -1.128477 2.166693 12 6 0 -0.792460 0.786353 1.412929 13 1 0 0.183270 1.190627 1.704166 14 1 0 -1.502473 1.154528 2.166550 15 6 0 0.758913 -0.700182 -0.965708 16 6 0 0.759851 0.688837 -0.975401 17 6 0 2.399829 0.004080 0.423936 18 1 0 0.508933 -1.353836 -1.784743 19 1 0 0.504191 1.334014 -1.799244 20 1 0 3.485074 0.003398 0.258509 21 1 0 2.182855 0.011697 1.501068 22 8 0 1.818987 -1.147607 -0.179959 23 8 0 1.818490 1.147657 -0.195807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9094594 1.0126194 0.9489136 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5534889030 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001851 0.000529 -0.000290 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488661937 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0093 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 0.000819952 -0.000465586 -0.000543560 2 6 -0.000730158 0.000711947 0.000772221 3 6 -0.000314964 -0.000298945 0.000260049 4 6 0.000428102 0.000172438 -0.000333338 5 1 -0.000004596 -0.000024562 -0.000041859 6 1 0.000021836 0.000016851 -0.000012392 7 1 -0.000020838 -0.000019589 0.000039652 8 1 -0.000034026 0.000015320 -0.000056392 9 6 0.000033128 -0.000052069 -0.000034055 10 1 -0.000029413 -0.000048072 -0.000034807 11 1 -0.000048469 0.000044183 0.000016760 12 6 -0.000091234 0.000015639 0.000003885 13 1 0.000023222 -0.000003059 0.000029263 14 1 0.000032638 -0.000002067 -0.000036790 15 6 -0.000092359 0.000005954 -0.000046728 16 6 -0.000026783 -0.000253522 -0.000141947 17 6 -0.000026310 -0.000012456 -0.000083697 18 1 -0.000019445 0.000077848 0.000030290 19 1 0.000021142 -0.000017203 0.000021967 20 1 0.000022663 0.000002629 -0.000038814 21 1 0.000009410 0.000010259 -0.000026248 22 8 0.000025657 0.000052569 0.000085035 23 8 0.000000846 0.000071493 0.000171505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819952 RMS 0.000228359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001107917 RMS 0.000108638 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 13 22 23 24 25 26 27 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03887 0.00049 0.00164 0.00444 0.00613 Eigenvalues --- 0.01430 0.01575 0.01782 0.02001 0.02214 Eigenvalues --- 0.02438 0.02885 0.03137 0.03354 0.03558 Eigenvalues --- 0.03730 0.03999 0.04087 0.04303 0.04439 Eigenvalues --- 0.04691 0.05514 0.05652 0.06228 0.06773 Eigenvalues --- 0.07031 0.07830 0.07968 0.08761 0.09532 Eigenvalues --- 0.09677 0.09920 0.10894 0.11114 0.11195 Eigenvalues --- 0.11982 0.12047 0.14963 0.17876 0.20010 Eigenvalues --- 0.22885 0.23145 0.24593 0.26077 0.28229 Eigenvalues --- 0.31246 0.31909 0.32542 0.33414 0.33574 Eigenvalues --- 0.33948 0.34329 0.34409 0.34557 0.34757 Eigenvalues --- 0.34874 0.35212 0.35334 0.35561 0.36727 Eigenvalues --- 0.38320 0.40250 0.55514 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 0.61027 0.55819 0.15356 -0.13727 -0.12945 R17 D73 R1 D31 D63 1 -0.12258 0.11967 -0.11342 0.11305 0.11044 RFO step: Lambda0=1.660794905D-07 Lambda=-1.64893021D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00877840 RMS(Int)= 0.00005742 Iteration 2 RMS(Cart)= 0.00006490 RMS(Int)= 0.00001823 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61797 0.00111 0.00000 0.00019 0.00020 2.61816 R2 2.66050 0.00002 0.00000 -0.00032 -0.00030 2.66020 R3 2.05653 0.00001 0.00000 0.00008 0.00008 2.05661 R4 2.05805 0.00001 0.00000 0.00002 0.00002 2.05807 R5 2.86384 0.00000 0.00000 -0.00085 -0.00086 2.86299 R6 4.36312 0.00008 0.00000 0.02090 0.02089 4.38401 R7 2.61858 0.00059 0.00000 0.00096 0.00097 2.61955 R8 2.05799 0.00002 0.00000 0.00005 0.00005 2.05804 R9 2.86279 0.00007 0.00000 0.00074 0.00073 2.86352 R10 4.38913 0.00004 0.00000 -0.02513 -0.02513 4.36400 R11 2.05661 0.00001 0.00000 -0.00006 -0.00006 2.05655 R12 2.07024 0.00000 0.00000 0.00005 0.00005 2.07029 R13 2.07656 0.00000 0.00000 0.00004 0.00004 2.07660 R14 2.94454 0.00008 0.00000 0.00000 -0.00002 2.94452 R15 2.07035 -0.00001 0.00000 -0.00006 -0.00006 2.07029 R16 2.07665 0.00000 0.00000 -0.00011 -0.00011 2.07654 R17 2.62493 0.00024 0.00000 0.00004 0.00004 2.62497 R18 2.03580 0.00002 0.00000 -0.00015 -0.00015 2.03565 R19 2.63300 0.00000 0.00000 -0.00158 -0.00157 2.63142 R20 2.03559 0.00000 0.00000 0.00034 0.00034 2.03593 R21 2.63141 0.00004 0.00000 0.00123 0.00123 2.63264 R22 2.07450 -0.00002 0.00000 0.00068 0.00068 2.07518 R23 2.07642 -0.00002 0.00000 -0.00028 -0.00028 2.07614 R24 2.69142 -0.00005 0.00000 0.00089 0.00088 2.69230 R25 2.69232 -0.00004 0.00000 -0.00081 -0.00081 2.69150 A1 2.06655 -0.00009 0.00000 0.00142 0.00141 2.06796 A2 2.10009 0.00007 0.00000 -0.00092 -0.00091 2.09918 A3 2.09076 0.00001 0.00000 -0.00020 -0.00020 2.09057 A4 2.08112 0.00001 0.00000 -0.00011 -0.00010 2.08102 A5 2.09720 -0.00005 0.00000 0.00352 0.00347 2.10067 A6 1.72955 -0.00001 0.00000 -0.00316 -0.00315 1.72640 A7 2.01550 0.00006 0.00000 0.00040 0.00041 2.01592 A8 1.73666 0.00003 0.00000 0.00399 0.00399 1.74065 A9 1.64105 -0.00005 0.00000 -0.00934 -0.00933 1.63172 A10 2.08070 -0.00003 0.00000 -0.00015 -0.00015 2.08056 A11 2.10040 0.00003 0.00000 -0.00320 -0.00326 2.09715 A12 1.72433 0.00007 0.00000 0.00506 0.00508 1.72941 A13 2.01698 0.00000 0.00000 -0.00051 -0.00051 2.01647 A14 1.74098 0.00001 0.00000 -0.00300 -0.00300 1.73798 A15 1.63247 -0.00009 0.00000 0.00665 0.00666 1.63913 A16 2.06838 -0.00004 0.00000 -0.00149 -0.00150 2.06688 A17 2.09041 0.00001 0.00000 0.00020 0.00020 2.09061 A18 2.09887 0.00003 0.00000 0.00083 0.00083 2.09970 A19 1.91197 0.00000 0.00000 -0.00195 -0.00193 1.91004 A20 1.87805 -0.00002 0.00000 0.00265 0.00267 1.88071 A21 1.96758 0.00005 0.00000 -0.00050 -0.00057 1.96701 A22 1.84480 0.00001 0.00000 -0.00075 -0.00076 1.84404 A23 1.94935 -0.00005 0.00000 -0.00009 -0.00008 1.94927 A24 1.90665 0.00002 0.00000 0.00077 0.00079 1.90744 A25 1.96681 0.00011 0.00000 0.00069 0.00063 1.96744 A26 1.91052 -0.00002 0.00000 0.00129 0.00131 1.91183 A27 1.88077 -0.00006 0.00000 -0.00230 -0.00228 1.87849 A28 1.94962 -0.00005 0.00000 -0.00108 -0.00107 1.94855 A29 1.90713 0.00000 0.00000 0.00022 0.00024 1.90737 A30 1.84366 0.00002 0.00000 0.00115 0.00114 1.84480 A31 1.86597 0.00003 0.00000 -0.00402 -0.00403 1.86194 A32 1.54572 -0.00001 0.00000 -0.00266 -0.00265 1.54308 A33 1.86897 -0.00005 0.00000 -0.00399 -0.00397 1.86499 A34 2.21629 0.00006 0.00000 0.00276 0.00275 2.21903 A35 1.90132 0.00001 0.00000 0.00148 0.00144 1.90276 A36 1.99374 -0.00005 0.00000 0.00234 0.00233 1.99607 A37 1.86230 0.00003 0.00000 0.00434 0.00433 1.86663 A38 1.54155 -0.00005 0.00000 0.00533 0.00534 1.54689 A39 1.86767 0.00002 0.00000 -0.00404 -0.00402 1.86366 A40 2.21944 0.00007 0.00000 -0.00240 -0.00242 2.21703 A41 1.90297 -0.00009 0.00000 -0.00077 -0.00079 1.90218 A42 1.99465 0.00003 0.00000 -0.00076 -0.00075 1.99389 A43 1.92084 0.00003 0.00000 -0.00007 -0.00007 1.92077 A44 1.91641 -0.00002 0.00000 -0.00048 -0.00046 1.91595 A45 1.91594 -0.00001 0.00000 0.00041 0.00043 1.91637 A46 1.91849 -0.00004 0.00000 -0.00088 -0.00086 1.91763 A47 1.91801 -0.00002 0.00000 0.00002 0.00004 1.91805 A48 1.87362 0.00007 0.00000 0.00101 0.00094 1.87455 A49 1.86474 0.00000 0.00000 0.00124 0.00115 1.86589 A50 1.86426 0.00003 0.00000 0.00167 0.00159 1.86585 D1 -2.99863 0.00003 0.00000 0.00296 0.00294 -2.99569 D2 0.60421 -0.00002 0.00000 -0.00642 -0.00644 0.59777 D3 -1.14275 0.00006 0.00000 0.00569 0.00568 -1.13707 D4 -0.09950 -0.00001 0.00000 0.00432 0.00431 -0.09519 D5 -2.77984 -0.00006 0.00000 -0.00505 -0.00506 -2.78491 D6 1.75639 0.00002 0.00000 0.00705 0.00705 1.76344 D7 0.00049 -0.00003 0.00000 0.00085 0.00085 0.00134 D8 2.90196 -0.00003 0.00000 -0.00121 -0.00120 2.90076 D9 -2.89997 0.00001 0.00000 -0.00040 -0.00042 -2.90039 D10 0.00150 0.00001 0.00000 -0.00247 -0.00247 -0.00097 D11 -2.76191 0.00005 0.00000 0.02059 0.02060 -2.74131 D12 1.52374 0.00006 0.00000 0.02105 0.02106 1.54479 D13 -0.57974 0.00003 0.00000 0.01862 0.01862 -0.56112 D14 0.82440 0.00002 0.00000 0.01172 0.01172 0.83612 D15 -1.17314 0.00002 0.00000 0.01219 0.01218 -1.16096 D16 3.00657 -0.00001 0.00000 0.00976 0.00975 3.01632 D17 -0.96501 0.00000 0.00000 0.01188 0.01187 -0.95314 D18 -2.96255 0.00001 0.00000 0.01235 0.01233 -2.95022 D19 1.21716 -0.00003 0.00000 0.00991 0.00990 1.22706 D20 0.98631 0.00002 0.00000 -0.00115 -0.00114 0.98517 D21 -1.25496 -0.00005 0.00000 -0.00227 -0.00227 -1.25723 D22 3.02198 0.00001 0.00000 -0.00340 -0.00341 3.01857 D23 3.11378 0.00003 0.00000 -0.00103 -0.00102 3.11276 D24 0.87251 -0.00004 0.00000 -0.00215 -0.00215 0.87036 D25 -1.13374 0.00002 0.00000 -0.00328 -0.00329 -1.13703 D26 -1.13292 0.00008 0.00000 -0.00204 -0.00204 -1.13497 D27 2.90900 0.00002 0.00000 -0.00317 -0.00317 2.90582 D28 0.90275 0.00007 0.00000 -0.00430 -0.00431 0.89844 D29 2.99341 0.00004 0.00000 0.00361 0.00362 2.99703 D30 0.09314 0.00005 0.00000 0.00577 0.00578 0.09892 D31 -0.59859 0.00005 0.00000 -0.00617 -0.00614 -0.60473 D32 2.78433 0.00005 0.00000 -0.00400 -0.00399 2.78034 D33 1.13579 0.00000 0.00000 0.00405 0.00405 1.13985 D34 -1.76447 0.00000 0.00000 0.00621 0.00621 -1.75827 D35 0.55938 0.00005 0.00000 0.01839 0.01839 0.57776 D36 2.74023 0.00004 0.00000 0.01845 0.01844 2.75867 D37 -1.54605 0.00002 0.00000 0.01924 0.01924 -1.52682 D38 -3.01697 0.00005 0.00000 0.00908 0.00908 -3.00788 D39 -0.83611 0.00004 0.00000 0.00914 0.00914 -0.82697 D40 1.16079 0.00002 0.00000 0.00993 0.00993 1.17073 D41 -1.22677 0.00001 0.00000 0.00898 0.00899 -1.21779 D42 0.95408 0.00000 0.00000 0.00904 0.00904 0.96312 D43 2.95098 -0.00002 0.00000 0.00983 0.00984 2.96082 D44 -0.98711 -0.00008 0.00000 -0.00020 -0.00022 -0.98733 D45 1.25524 -0.00001 0.00000 0.00004 0.00005 1.25529 D46 -3.02224 0.00001 0.00000 0.00052 0.00053 -3.02171 D47 -3.11385 -0.00007 0.00000 -0.00069 -0.00071 -3.11455 D48 -0.87149 -0.00001 0.00000 -0.00045 -0.00044 -0.87193 D49 1.13421 0.00001 0.00000 0.00004 0.00005 1.13425 D50 1.13257 -0.00005 0.00000 -0.00118 -0.00120 1.13137 D51 -2.90826 0.00001 0.00000 -0.00094 -0.00093 -2.90919 D52 -0.90256 0.00003 0.00000 -0.00046 -0.00044 -0.90301 D53 0.01263 0.00000 0.00000 -0.02278 -0.02278 -0.01015 D54 -2.14672 -0.00001 0.00000 -0.02418 -0.02417 -2.17089 D55 2.10289 0.00000 0.00000 -0.02508 -0.02509 2.07780 D56 2.17429 -0.00001 0.00000 -0.02581 -0.02582 2.14846 D57 0.01493 -0.00002 0.00000 -0.02721 -0.02721 -0.01227 D58 -2.01864 -0.00001 0.00000 -0.02811 -0.02813 -2.04676 D59 -2.07437 -0.00002 0.00000 -0.02632 -0.02631 -2.10069 D60 2.04946 -0.00003 0.00000 -0.02771 -0.02770 2.02176 D61 0.01588 -0.00002 0.00000 -0.02862 -0.02862 -0.01273 D62 0.00158 -0.00005 0.00000 -0.00069 -0.00069 0.00089 D63 -1.75951 -0.00003 0.00000 -0.01033 -0.01031 -1.76982 D64 2.01309 -0.00005 0.00000 -0.00352 -0.00351 2.00958 D65 1.76984 -0.00001 0.00000 -0.00630 -0.00631 1.76353 D66 0.00875 0.00001 0.00000 -0.01593 -0.01593 -0.00718 D67 -2.50183 -0.00001 0.00000 -0.00912 -0.00913 -2.51096 D68 -2.01254 0.00000 0.00000 0.00534 0.00534 -2.00720 D69 2.50955 0.00001 0.00000 -0.00429 -0.00428 2.50527 D70 -0.00103 -0.00001 0.00000 0.00251 0.00252 0.00149 D71 -1.90348 -0.00003 0.00000 -0.00989 -0.00988 -1.91336 D72 0.10870 -0.00002 0.00000 -0.01594 -0.01595 0.09275 D73 2.69912 0.00002 0.00000 -0.00572 -0.00572 2.69340 D74 1.90102 0.00003 0.00000 0.01445 0.01444 1.91547 D75 -0.10702 0.00004 0.00000 0.01187 0.01188 -0.09515 D76 -2.70670 0.00000 0.00000 0.01837 0.01838 -2.68831 D77 -2.25504 0.00002 0.00000 0.02226 0.02227 -2.23277 D78 1.91263 0.00002 0.00000 0.02320 0.02319 1.93582 D79 -0.17304 0.00004 0.00000 0.02308 0.02308 -0.14996 D80 2.25468 -0.00002 0.00000 -0.02128 -0.02130 2.23339 D81 -1.91359 -0.00001 0.00000 -0.02109 -0.02108 -1.93467 D82 0.17238 -0.00004 0.00000 -0.02154 -0.02154 0.15084 Item Value Threshold Converged? Maximum Force 0.001108 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.040336 0.001800 NO RMS Displacement 0.008777 0.001200 NO Predicted change in Energy=-8.301936D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558812 1.553561 -0.036450 2 6 0 -2.510392 2.178109 0.753470 3 6 0 -2.448534 -0.549043 0.704039 4 6 0 -1.525819 0.146461 -0.061754 5 1 0 -1.009598 2.120688 -0.785549 6 1 0 -2.638657 3.257029 0.678789 7 1 0 -2.525702 -1.629550 0.591701 8 1 0 -0.952032 -0.367063 -0.830789 9 6 0 -2.939954 1.559573 2.068080 10 1 0 -3.933731 1.932678 2.339058 11 1 0 -2.261367 1.928605 2.849679 12 6 0 -2.896936 0.002205 2.042405 13 1 0 -3.865342 -0.433281 2.312180 14 1 0 -2.188499 -0.353857 2.803211 15 6 0 -4.419876 1.478004 -0.362660 16 6 0 -4.382020 0.089631 -0.385333 17 6 0 -6.086221 0.716199 0.966145 18 1 0 -4.160804 2.148899 -1.164648 19 1 0 -4.092935 -0.538086 -1.211845 20 1 0 -7.162703 0.691532 0.750536 21 1 0 -5.919105 0.702564 2.051921 22 8 0 -5.508367 1.889874 0.401917 23 8 0 -5.447632 -0.405135 0.363327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385473 0.000000 3 C 2.400181 2.728301 0.000000 4 C 1.407715 2.400326 1.386205 0.000000 5 H 1.088310 2.150409 3.378886 2.165165 0.000000 6 H 2.139962 1.089082 3.810901 3.385624 2.467669 7 H 3.385505 3.811124 1.089069 2.140323 4.273134 8 H 2.165168 3.378796 2.151356 1.088280 2.488828 9 C 2.517267 1.515028 2.558977 2.921105 3.490605 10 H 3.380385 2.144813 3.322354 3.840899 4.283581 11 H 2.993991 2.125643 3.282917 3.491921 3.849507 12 C 2.918719 2.558384 1.515310 2.515602 4.005913 13 H 3.844955 3.329388 2.146361 3.383050 4.926861 14 H 3.478279 3.273516 2.124204 2.982865 4.515793 15 C 2.880591 2.319918 3.022077 3.199862 3.495980 16 C 3.199267 3.026814 2.309329 2.875033 3.957094 17 C 4.712091 3.868975 3.860350 4.709399 5.550957 18 H 2.897865 2.530591 3.701722 3.488449 3.174053 19 H 3.489745 3.707373 2.524833 2.895064 4.093626 20 H 5.724162 4.884047 4.874892 5.721134 6.500980 21 H 4.908935 3.934785 3.927871 4.906917 5.845132 22 O 3.988014 3.032248 3.924560 4.372090 4.658570 23 O 4.372554 3.930998 3.021818 3.983160 5.234104 6 7 8 9 10 6 H 0.000000 7 H 4.888660 0.000000 8 H 4.272889 2.468560 0.000000 9 C 2.214106 3.538616 4.008392 0.000000 10 H 2.487491 4.210139 4.922120 1.095549 0.000000 11 H 2.572901 4.222417 4.531037 1.098891 1.748585 12 C 3.538367 2.214719 3.489163 1.558174 2.211261 13 H 4.217951 2.487116 4.286026 2.210745 2.367100 14 H 4.213586 2.575243 3.838618 2.183190 2.913677 15 C 2.724388 3.762391 3.955927 2.846983 2.782507 16 C 3.768830 2.712212 3.488813 3.203048 3.319652 17 C 4.292329 4.280192 5.546380 3.438682 2.828060 18 H 2.634985 4.476047 4.091178 3.505468 3.517708 19 H 4.482446 2.626841 3.168553 4.060473 4.328848 20 H 5.201338 5.187912 6.495664 4.507884 3.806587 21 H 4.378598 4.368773 5.841741 3.100010 2.353155 22 O 3.190769 4.617213 5.231971 3.079276 2.496763 23 O 4.626155 3.176322 4.651643 3.613130 3.414789 11 12 13 14 15 11 H 0.000000 12 C 2.183268 0.000000 13 H 2.905192 1.095553 0.000000 14 H 2.284098 1.098858 1.749063 0.000000 15 C 3.896321 3.206503 3.333959 4.284565 0.000000 16 C 4.283024 2.847284 2.795885 3.895514 1.389074 17 C 4.432508 3.440880 2.839967 4.439827 2.263355 18 H 4.446483 4.060892 4.340885 5.088976 1.077221 19 H 5.092659 3.508913 3.532921 4.447639 2.211927 20 H 5.473558 4.510084 3.817922 5.481698 3.062816 21 H 3.939370 3.102273 2.361317 3.949415 2.946048 22 O 4.066454 3.615808 3.427198 4.671410 1.392490 23 O 4.666966 3.080792 2.510471 4.071561 2.264851 16 17 18 19 20 16 C 0.000000 17 C 2.263489 0.000000 18 H 2.212883 3.209384 0.000000 19 H 1.077367 3.207812 2.688255 0.000000 20 H 3.063443 1.098139 3.847499 3.845305 0.000000 21 H 2.945934 1.098646 3.940790 3.940339 1.800073 22 O 2.264795 1.424705 2.082582 3.240781 2.072290 23 O 1.393131 1.424281 3.242487 2.081837 2.072216 21 22 23 21 H 0.000000 22 O 2.073868 0.000000 23 O 2.073798 2.296138 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 -2.111594 -0.698863 -0.727617 2 6 0 -1.198818 -1.364369 0.074555 3 6 0 -1.188984 1.363905 0.081486 4 6 0 -2.107601 0.708840 -0.723869 5 1 0 -2.654138 -1.235806 -1.503347 6 1 0 -1.096363 -2.444531 -0.019530 7 1 0 -1.080898 2.444085 -0.005685 8 1 0 -2.646300 1.253002 -1.497204 9 6 0 -0.790283 -0.784520 1.413279 10 1 0 0.185607 -1.189167 1.703324 11 1 0 -1.499683 -1.151535 2.168007 12 6 0 -0.792426 0.773640 1.419579 13 1 0 0.178980 1.177825 1.724932 14 1 0 -1.512392 1.132527 2.168137 15 6 0 0.758450 -0.692015 -0.973808 16 6 0 0.757027 0.697045 -0.967963 17 6 0 2.406171 -0.001850 0.415963 18 1 0 0.504640 -1.339224 -1.796672 19 1 0 0.507371 1.349017 -1.788526 20 1 0 3.488525 -0.001124 0.230437 21 1 0 2.209252 -0.006140 1.496809 22 8 0 1.814225 -1.148049 -0.188696 23 8 0 1.813744 1.148073 -0.180094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9110865 1.0132398 0.9489498 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6374625960 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004411 -0.000718 0.000748 Ang= -0.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665326 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0093 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 0.000630298 -0.000326273 -0.000391456 2 6 -0.000628672 0.000485474 0.000543923 3 6 -0.000256400 -0.000255904 0.000294778 4 6 0.000360210 0.000181912 -0.000361926 5 1 0.000001198 -0.000014778 -0.000021150 6 1 -0.000007374 0.000009874 -0.000032975 7 1 -0.000000577 -0.000016933 0.000041139 8 1 -0.000011373 0.000010313 -0.000032621 9 6 0.000014497 -0.000041850 -0.000011234 10 1 0.000008319 -0.000014794 0.000050417 11 1 0.000034221 0.000006490 -0.000035683 12 6 -0.000072797 0.000034566 0.000010241 13 1 0.000005271 0.000000904 -0.000040239 14 1 -0.000029607 -0.000011402 0.000016986 15 6 0.000067389 -0.000019882 -0.000019557 16 6 0.000019475 -0.000195218 -0.000050587 17 6 0.000005775 0.000011364 0.000017689 18 1 -0.000042279 0.000054313 0.000016566 19 1 0.000029293 -0.000000639 0.000010338 20 1 0.000004177 0.000002843 0.000009518 21 1 0.000024101 0.000007447 -0.000026386 22 8 -0.000062583 0.000053039 0.000017942 23 8 -0.000092563 0.000039133 -0.000005724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630298 RMS 0.000178125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000822964 RMS 0.000084287 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 13 22 23 24 25 26 27 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03927 0.00134 0.00193 0.00367 0.00592 Eigenvalues --- 0.01433 0.01563 0.01791 0.02007 0.02215 Eigenvalues --- 0.02432 0.02896 0.03107 0.03358 0.03553 Eigenvalues --- 0.03730 0.04007 0.04099 0.04304 0.04433 Eigenvalues --- 0.04686 0.05517 0.05668 0.06233 0.06773 Eigenvalues --- 0.07034 0.07834 0.07953 0.08759 0.09543 Eigenvalues --- 0.09673 0.09933 0.10894 0.11125 0.11195 Eigenvalues --- 0.11981 0.12046 0.14964 0.17876 0.20027 Eigenvalues --- 0.22886 0.23172 0.24638 0.26084 0.28240 Eigenvalues --- 0.31615 0.31921 0.32567 0.33460 0.33576 Eigenvalues --- 0.33950 0.34350 0.34414 0.34562 0.34758 Eigenvalues --- 0.34876 0.35216 0.35343 0.35561 0.36800 Eigenvalues --- 0.38414 0.40254 0.55525 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 -0.61679 -0.55225 -0.15415 0.13754 0.13023 R17 D73 D31 D63 R1 1 0.12309 -0.11817 -0.11426 -0.11321 0.11293 RFO step: Lambda0=2.537097127D-07 Lambda=-9.70624858D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00437998 RMS(Int)= 0.00001211 Iteration 2 RMS(Cart)= 0.00001397 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61816 0.00082 0.00000 0.00320 0.00320 2.62137 R2 2.66020 0.00000 0.00000 0.00002 0.00002 2.66021 R3 2.05661 0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 2.05807 0.00001 0.00000 -0.00002 -0.00002 2.05804 R5 2.86299 0.00002 0.00000 0.00018 0.00018 2.86317 R6 4.38401 0.00003 0.00000 -0.00894 -0.00894 4.37507 R7 2.61955 0.00054 0.00000 0.00156 0.00156 2.62111 R8 2.05804 0.00001 0.00000 0.00001 0.00001 2.05806 R9 2.86352 0.00006 0.00000 -0.00045 -0.00045 2.86307 R10 4.36400 0.00005 0.00000 0.01322 0.01322 4.37722 R11 2.05655 0.00001 0.00000 0.00004 0.00004 2.05659 R12 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R13 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.94452 0.00005 0.00000 0.00000 0.00000 2.94453 R15 2.07029 -0.00002 0.00000 -0.00004 -0.00004 2.07026 R16 2.07654 0.00000 0.00000 0.00006 0.00006 2.07660 R17 2.62497 0.00017 0.00000 0.00048 0.00048 2.62544 R18 2.03565 0.00001 0.00000 0.00009 0.00009 2.03575 R19 2.63142 0.00005 0.00000 0.00095 0.00095 2.63237 R20 2.03593 0.00000 0.00000 -0.00019 -0.00019 2.03574 R21 2.63264 0.00006 0.00000 -0.00040 -0.00040 2.63223 R22 2.07518 -0.00001 0.00000 -0.00024 -0.00024 2.07494 R23 2.07614 -0.00002 0.00000 0.00000 0.00000 2.07614 R24 2.69230 -0.00003 0.00000 -0.00063 -0.00063 2.69167 R25 2.69150 0.00001 0.00000 0.00036 0.00036 2.69186 A1 2.06796 -0.00006 0.00000 -0.00068 -0.00069 2.06727 A2 2.09918 0.00005 0.00000 0.00018 0.00018 2.09936 A3 2.09057 0.00001 0.00000 -0.00003 -0.00003 2.09054 A4 2.08102 -0.00001 0.00000 -0.00020 -0.00021 2.08081 A5 2.10067 -0.00003 0.00000 -0.00225 -0.00226 2.09841 A6 1.72640 -0.00001 0.00000 0.00068 0.00068 1.72708 A7 2.01592 0.00005 0.00000 0.00070 0.00070 2.01662 A8 1.74065 0.00002 0.00000 -0.00148 -0.00148 1.73917 A9 1.63172 -0.00002 0.00000 0.00484 0.00484 1.63656 A10 2.08056 -0.00002 0.00000 0.00013 0.00013 2.08069 A11 2.09715 0.00003 0.00000 0.00196 0.00195 2.09909 A12 1.72941 0.00004 0.00000 -0.00170 -0.00170 1.72771 A13 2.01647 0.00000 0.00000 -0.00006 -0.00006 2.01641 A14 1.73798 0.00001 0.00000 0.00151 0.00151 1.73948 A15 1.63913 -0.00006 0.00000 -0.00435 -0.00435 1.63478 A16 2.06688 -0.00006 0.00000 0.00054 0.00054 2.06742 A17 2.09061 0.00002 0.00000 0.00000 0.00000 2.09061 A18 2.09970 0.00004 0.00000 -0.00033 -0.00033 2.09937 A19 1.91004 0.00001 0.00000 0.00103 0.00104 1.91108 A20 1.88071 -0.00003 0.00000 -0.00150 -0.00149 1.87922 A21 1.96701 0.00004 0.00000 0.00079 0.00078 1.96779 A22 1.84404 0.00001 0.00000 0.00015 0.00015 1.84419 A23 1.94927 -0.00004 0.00000 -0.00051 -0.00050 1.94877 A24 1.90744 0.00001 0.00000 -0.00007 -0.00006 1.90738 A25 1.96744 0.00008 0.00000 0.00005 0.00003 1.96746 A26 1.91183 -0.00003 0.00000 -0.00101 -0.00100 1.91083 A27 1.87849 -0.00003 0.00000 0.00115 0.00115 1.87964 A28 1.94855 -0.00003 0.00000 0.00035 0.00035 1.94890 A29 1.90737 0.00000 0.00000 -0.00007 -0.00006 1.90730 A30 1.84480 0.00001 0.00000 -0.00045 -0.00045 1.84434 A31 1.86194 0.00003 0.00000 0.00287 0.00286 1.86480 A32 1.54308 -0.00001 0.00000 0.00149 0.00149 1.54457 A33 1.86499 -0.00004 0.00000 -0.00075 -0.00074 1.86425 A34 2.21903 0.00004 0.00000 -0.00028 -0.00029 2.21874 A35 1.90276 0.00000 0.00000 -0.00040 -0.00040 1.90235 A36 1.99607 -0.00004 0.00000 -0.00170 -0.00170 1.99436 A37 1.86663 0.00001 0.00000 -0.00280 -0.00280 1.86383 A38 1.54689 -0.00003 0.00000 -0.00294 -0.00294 1.54395 A39 1.86366 0.00004 0.00000 0.00237 0.00237 1.86603 A40 2.21703 0.00004 0.00000 0.00183 0.00182 2.21885 A41 1.90218 -0.00007 0.00000 -0.00005 -0.00005 1.90213 A42 1.99389 0.00003 0.00000 0.00064 0.00064 1.99453 A43 1.92077 0.00001 0.00000 0.00016 0.00016 1.92093 A44 1.91595 -0.00001 0.00000 0.00015 0.00015 1.91611 A45 1.91637 0.00000 0.00000 -0.00021 -0.00021 1.91616 A46 1.91763 -0.00002 0.00000 0.00037 0.00038 1.91800 A47 1.91805 -0.00001 0.00000 -0.00032 -0.00032 1.91773 A48 1.87455 0.00003 0.00000 -0.00016 -0.00017 1.87439 A49 1.86589 0.00001 0.00000 -0.00043 -0.00044 1.86545 A50 1.86585 0.00004 0.00000 -0.00019 -0.00019 1.86566 D1 -2.99569 0.00002 0.00000 -0.00040 -0.00040 -2.99609 D2 0.59777 0.00000 0.00000 0.00379 0.00378 0.60156 D3 -1.13707 0.00003 0.00000 -0.00180 -0.00180 -1.13886 D4 -0.09519 0.00000 0.00000 -0.00288 -0.00288 -0.09807 D5 -2.78491 -0.00003 0.00000 0.00130 0.00130 -2.78361 D6 1.76344 0.00001 0.00000 -0.00428 -0.00428 1.75916 D7 0.00134 -0.00002 0.00000 -0.00197 -0.00198 -0.00064 D8 2.90076 -0.00001 0.00000 -0.00105 -0.00105 2.89970 D9 -2.90039 0.00000 0.00000 0.00047 0.00047 -2.89992 D10 -0.00097 0.00001 0.00000 0.00139 0.00139 0.00042 D11 -2.74131 0.00001 0.00000 -0.00981 -0.00980 -2.75111 D12 1.54479 0.00001 0.00000 -0.00972 -0.00972 1.53508 D13 -0.56112 -0.00001 0.00000 -0.00911 -0.00911 -0.57023 D14 0.83612 0.00000 0.00000 -0.00558 -0.00558 0.83055 D15 -1.16096 0.00000 0.00000 -0.00549 -0.00549 -1.16645 D16 3.01632 -0.00003 0.00000 -0.00489 -0.00489 3.01143 D17 -0.95314 -0.00002 0.00000 -0.00648 -0.00648 -0.95962 D18 -2.95022 -0.00002 0.00000 -0.00639 -0.00639 -2.95661 D19 1.22706 -0.00004 0.00000 -0.00578 -0.00579 1.22127 D20 0.98517 0.00003 0.00000 0.00379 0.00379 0.98896 D21 -1.25723 -0.00002 0.00000 0.00297 0.00297 -1.25426 D22 3.01857 0.00003 0.00000 0.00436 0.00436 3.02293 D23 3.11276 0.00002 0.00000 0.00334 0.00335 3.11611 D24 0.87036 -0.00003 0.00000 0.00253 0.00253 0.87289 D25 -1.13703 0.00002 0.00000 0.00392 0.00392 -1.13311 D26 -1.13497 0.00007 0.00000 0.00491 0.00492 -1.13005 D27 2.90582 0.00002 0.00000 0.00410 0.00410 2.90992 D28 0.89844 0.00006 0.00000 0.00549 0.00549 0.90392 D29 2.99703 0.00003 0.00000 -0.00036 -0.00036 2.99667 D30 0.09892 0.00003 0.00000 -0.00134 -0.00133 0.09758 D31 -0.60473 0.00004 0.00000 0.00457 0.00457 -0.60016 D32 2.78034 0.00003 0.00000 0.00359 0.00360 2.78393 D33 1.13985 0.00000 0.00000 -0.00113 -0.00113 1.13872 D34 -1.75827 0.00000 0.00000 -0.00210 -0.00210 -1.76037 D35 0.57776 0.00002 0.00000 -0.00959 -0.00959 0.56817 D36 2.75867 0.00002 0.00000 -0.00987 -0.00988 2.74880 D37 -1.52682 0.00000 0.00000 -0.01031 -0.01031 -1.53712 D38 -3.00788 0.00002 0.00000 -0.00481 -0.00481 -3.01269 D39 -0.82697 0.00002 0.00000 -0.00509 -0.00509 -0.83207 D40 1.17073 0.00000 0.00000 -0.00553 -0.00552 1.16520 D41 -1.21779 0.00000 0.00000 -0.00533 -0.00533 -1.22311 D42 0.96312 0.00000 0.00000 -0.00561 -0.00561 0.95751 D43 2.96082 -0.00002 0.00000 -0.00604 -0.00604 2.95478 D44 -0.98733 -0.00006 0.00000 0.00319 0.00319 -0.98415 D45 1.25529 -0.00003 0.00000 0.00346 0.00347 1.25876 D46 -3.02171 0.00000 0.00000 0.00346 0.00346 -3.01825 D47 -3.11455 -0.00005 0.00000 0.00312 0.00311 -3.11144 D48 -0.87193 -0.00002 0.00000 0.00339 0.00339 -0.86853 D49 1.13425 0.00000 0.00000 0.00338 0.00338 1.13764 D50 1.13137 -0.00004 0.00000 0.00391 0.00391 1.13528 D51 -2.90919 0.00000 0.00000 0.00418 0.00419 -2.90500 D52 -0.90301 0.00002 0.00000 0.00418 0.00418 -0.89883 D53 -0.01015 0.00002 0.00000 0.01132 0.01132 0.00117 D54 -2.17089 0.00002 0.00000 0.01235 0.01236 -2.15854 D55 2.07780 0.00003 0.00000 0.01275 0.01275 2.09055 D56 2.14846 0.00003 0.00000 0.01290 0.01290 2.16136 D57 -0.01227 0.00003 0.00000 0.01393 0.01393 0.00166 D58 -2.04676 0.00003 0.00000 0.01433 0.01432 -2.03244 D59 -2.10069 0.00002 0.00000 0.01275 0.01275 -2.08794 D60 2.02176 0.00002 0.00000 0.01378 0.01378 2.03554 D61 -0.01273 0.00003 0.00000 0.01417 0.01417 0.00144 D62 0.00089 -0.00003 0.00000 -0.00349 -0.00349 -0.00260 D63 -1.76982 -0.00002 0.00000 0.00192 0.00192 -1.76790 D64 2.00958 -0.00002 0.00000 -0.00221 -0.00221 2.00737 D65 1.76353 0.00001 0.00000 0.00075 0.00075 1.76428 D66 -0.00718 0.00001 0.00000 0.00616 0.00616 -0.00102 D67 -2.51096 0.00002 0.00000 0.00203 0.00203 -2.50893 D68 -2.00720 0.00000 0.00000 -0.00391 -0.00391 -2.01111 D69 2.50527 0.00000 0.00000 0.00149 0.00150 2.50677 D70 0.00149 0.00001 0.00000 -0.00263 -0.00263 -0.00114 D71 -1.91336 -0.00002 0.00000 0.00360 0.00361 -1.90976 D72 0.09275 0.00000 0.00000 0.00636 0.00636 0.09911 D73 2.69340 0.00002 0.00000 0.00285 0.00285 2.69625 D74 1.91547 -0.00001 0.00000 -0.00422 -0.00422 1.91125 D75 -0.09515 -0.00001 0.00000 -0.00216 -0.00216 -0.09731 D76 -2.68831 -0.00002 0.00000 -0.00623 -0.00623 -2.69454 D77 -2.23277 -0.00002 0.00000 -0.00735 -0.00735 -2.24012 D78 1.93582 -0.00001 0.00000 -0.00789 -0.00789 1.92794 D79 -0.14996 -0.00001 0.00000 -0.00762 -0.00762 -0.15758 D80 2.23339 0.00002 0.00000 0.00604 0.00604 2.23943 D81 -1.93467 0.00003 0.00000 0.00590 0.00590 -1.92877 D82 0.15084 0.00002 0.00000 0.00608 0.00608 0.15692 Item Value Threshold Converged? Maximum Force 0.000823 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.016032 0.001800 NO RMS Displacement 0.004379 0.001200 NO Predicted change in Energy=-4.743674D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560151 1.555424 -0.036697 2 6 0 -2.515876 2.177698 0.752985 3 6 0 -2.443752 -0.550278 0.705898 4 6 0 -1.523292 0.148396 -0.061220 5 1 0 -1.013431 2.123600 -0.786810 6 1 0 -2.647141 3.256235 0.678172 7 1 0 -2.517911 -1.631020 0.593720 8 1 0 -0.947968 -0.363982 -0.829898 9 6 0 -2.939295 1.557751 2.069035 10 1 0 -3.930737 1.931775 2.347204 11 1 0 -2.254802 1.925021 2.846301 12 6 0 -2.899030 0.000330 2.041936 13 1 0 -3.869957 -0.433963 2.304396 14 1 0 -2.196877 -0.357857 2.807598 15 6 0 -4.418554 1.476846 -0.364472 16 6 0 -4.384070 0.088120 -0.386341 17 6 0 -6.085120 0.719866 0.966396 18 1 0 -4.159157 2.146403 -1.167541 19 1 0 -4.093251 -0.542243 -1.210093 20 1 0 -7.162590 0.695963 0.756358 21 1 0 -5.912290 0.707567 2.051295 22 8 0 -5.508801 1.891416 0.397049 23 8 0 -5.450985 -0.403472 0.362159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387167 0.000000 3 C 2.401287 2.729335 0.000000 4 C 1.407725 2.401295 1.387033 0.000000 5 H 1.088300 2.152031 3.379884 2.165149 0.000000 6 H 2.141341 1.089069 3.812044 3.386503 2.469422 7 H 3.386466 3.812047 1.089076 2.141152 4.273932 8 H 2.165192 3.379940 2.151917 1.088299 2.488817 9 C 2.517171 1.515125 2.558806 2.920502 3.490700 10 H 3.382942 2.145657 3.326499 3.844052 4.285967 11 H 2.988448 2.124612 3.277824 3.484994 3.844468 12 C 2.920896 2.559127 1.515073 2.517508 4.008187 13 H 3.843642 3.325836 2.145410 3.382620 4.925082 14 H 3.486557 3.279060 2.124879 2.990004 4.525256 15 C 2.878207 2.315186 3.025684 3.199888 3.491636 16 C 3.201523 3.025648 2.316327 2.879824 3.957873 17 C 4.709533 3.861389 3.865319 4.710929 5.546732 18 H 2.895323 2.527800 3.704656 3.487659 3.168765 19 H 3.491942 3.706733 2.528228 2.898548 4.095263 20 H 5.723192 4.877243 4.880891 5.724504 6.498590 21 H 4.900989 3.922056 3.927216 4.902928 5.835993 22 O 3.986586 3.027582 3.930876 4.374061 4.654437 23 O 4.374351 3.928110 3.030372 3.988806 5.234320 6 7 8 9 10 6 H 0.000000 7 H 4.889693 0.000000 8 H 4.274043 2.469169 0.000000 9 C 2.214656 3.538697 4.007774 0.000000 10 H 2.487464 4.214770 4.925585 1.095550 0.000000 11 H 2.574266 4.217674 4.523471 1.098891 1.748686 12 C 3.538957 2.214472 3.490960 1.558176 2.210902 13 H 4.213959 2.487446 4.285641 2.210984 2.366906 14 H 4.218869 2.573957 3.845931 2.183166 2.908720 15 C 2.718683 3.766883 3.956038 2.848984 2.792510 16 C 3.766572 2.720021 3.493986 3.205629 3.328189 17 C 4.282049 4.288419 5.549030 3.437162 2.831381 18 H 2.631459 4.479358 4.089960 3.508561 3.528692 19 H 4.481653 2.630756 3.173189 4.061314 4.336074 20 H 5.191377 5.197532 6.500863 4.505776 3.808267 21 H 4.363757 4.372108 5.839006 3.092221 2.347936 22 O 3.182902 4.625112 5.233872 3.083705 2.508988 23 O 4.621132 3.188011 4.658295 3.615025 3.421248 11 12 13 14 15 11 H 0.000000 12 C 2.183224 0.000000 13 H 2.909844 1.095534 0.000000 14 H 2.283941 1.098888 1.748771 0.000000 15 C 3.897660 3.206221 3.327914 4.285325 0.000000 16 C 4.284620 2.847733 2.788719 3.896659 1.389326 17 C 4.433710 3.438850 2.833464 4.435081 2.263112 18 H 4.448203 4.061316 4.335467 5.091521 1.077270 19 H 5.091328 3.506600 3.523240 4.446580 2.213056 20 H 5.474015 4.507167 3.809802 5.475073 3.065253 21 H 3.935918 3.095159 2.353355 3.938454 2.942613 22 O 4.072896 3.618393 3.425081 4.673202 1.392990 23 O 4.669950 3.081750 2.504569 4.070807 2.264840 16 17 18 19 20 16 C 0.000000 17 C 2.263310 0.000000 18 H 2.213004 3.209054 0.000000 19 H 1.077265 3.208983 2.689790 0.000000 20 H 3.065193 1.098011 3.850424 3.849795 0.000000 21 H 2.942999 1.098648 3.937591 3.937967 1.800068 22 O 2.265082 1.424370 2.081945 3.241818 2.072011 23 O 1.392918 1.424472 3.242014 2.081988 2.072135 21 22 23 21 H 0.000000 22 O 2.073845 0.000000 23 O 2.073739 2.295881 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 -2.109289 -0.707778 -0.724283 2 6 0 -1.192009 -1.364865 0.082603 3 6 0 -1.195928 1.364455 0.074341 4 6 0 -2.110963 0.699939 -0.728771 5 1 0 -2.648139 -1.251401 -1.497918 6 1 0 -1.085117 -2.445160 -0.004618 7 1 0 -1.092153 2.444505 -0.019514 8 1 0 -2.651403 1.237402 -1.505594 9 6 0 -0.791250 -0.774495 1.419189 10 1 0 0.182395 -1.177027 1.719544 11 1 0 -1.506428 -1.135656 2.171283 12 6 0 -0.792571 0.783673 1.414282 13 1 0 0.180818 1.189862 1.710457 14 1 0 -1.507298 1.148276 2.165137 15 6 0 0.758367 -0.695745 -0.970203 16 6 0 0.758543 0.693579 -0.972245 17 6 0 2.404327 0.000428 0.418261 18 1 0 0.505667 -1.347108 -1.790191 19 1 0 0.506868 1.342679 -1.794334 20 1 0 3.487613 0.000484 0.239036 21 1 0 2.200971 0.001547 1.497924 22 8 0 1.815966 -1.148162 -0.184566 23 8 0 1.815389 1.147718 -0.186716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9099245 1.0126837 0.9486128 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5057876294 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003097 0.000154 -0.000599 Ang= 0.36 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.488668159 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0093 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 -0.000333371 0.000148849 0.000207626 2 6 0.000285081 -0.000270278 -0.000299051 3 6 0.000175976 0.000157937 -0.000203866 4 6 -0.000242144 -0.000120565 0.000231960 5 1 0.000006213 0.000008662 0.000015422 6 1 0.000004873 -0.000006845 0.000003015 7 1 -0.000000899 0.000006009 -0.000011089 8 1 -0.000000233 -0.000005864 0.000014998 9 6 -0.000008213 0.000038497 0.000007017 10 1 0.000003684 0.000015530 -0.000010535 11 1 -0.000003802 -0.000013289 0.000010457 12 6 0.000055173 0.000009442 -0.000009497 13 1 -0.000004856 0.000000163 0.000011009 14 1 0.000002094 0.000002391 0.000002806 15 6 -0.000002649 0.000017864 0.000081915 16 6 0.000013100 0.000102752 0.000037915 17 6 -0.000001407 -0.000017633 -0.000008519 18 1 -0.000004502 -0.000024715 -0.000019131 19 1 0.000013921 0.000008681 -0.000007633 20 1 -0.000003096 -0.000003570 0.000003379 21 1 -0.000001070 0.000000244 0.000007060 22 8 0.000035698 -0.000033846 -0.000024261 23 8 0.000010429 -0.000020418 -0.000040999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333371 RMS 0.000099077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000434798 RMS 0.000048403 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 13 22 23 24 25 26 27 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03939 0.00052 0.00179 0.00392 0.00584 Eigenvalues --- 0.01431 0.01556 0.01791 0.02013 0.02219 Eigenvalues --- 0.02436 0.02906 0.03076 0.03274 0.03559 Eigenvalues --- 0.03729 0.04012 0.04109 0.04304 0.04431 Eigenvalues --- 0.04681 0.05517 0.05675 0.06228 0.06773 Eigenvalues --- 0.07033 0.07843 0.07957 0.08759 0.09538 Eigenvalues --- 0.09671 0.09924 0.10894 0.11132 0.11195 Eigenvalues --- 0.11981 0.12045 0.14966 0.17876 0.20052 Eigenvalues --- 0.22890 0.23213 0.24693 0.26083 0.28240 Eigenvalues --- 0.31880 0.32187 0.32626 0.33506 0.33583 Eigenvalues --- 0.33957 0.34374 0.34416 0.34566 0.34762 Eigenvalues --- 0.34882 0.35218 0.35351 0.35565 0.36864 Eigenvalues --- 0.38525 0.40288 0.55555 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 0.60429 0.56569 0.15221 -0.14316 -0.12877 D73 R17 D31 D63 D35 1 0.12472 -0.12242 0.11322 0.11115 -0.11050 RFO step: Lambda0=9.251989359D-09 Lambda=-1.71136642D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105353 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62137 -0.00043 0.00000 -0.00129 -0.00129 2.62007 R2 2.66021 -0.00001 0.00000 0.00007 0.00007 2.66028 R3 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R4 2.05804 -0.00001 0.00000 0.00001 0.00001 2.05805 R5 2.86317 -0.00002 0.00000 0.00007 0.00007 2.86324 R6 4.37507 -0.00004 0.00000 -0.00151 -0.00151 4.37355 R7 2.62111 -0.00036 0.00000 -0.00104 -0.00104 2.62007 R8 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R9 2.86307 -0.00002 0.00000 0.00004 0.00004 2.86311 R10 4.37722 -0.00004 0.00000 0.00081 0.00081 4.37803 R11 2.05659 -0.00001 0.00000 0.00000 0.00000 2.05659 R12 2.07029 0.00000 0.00000 -0.00001 -0.00001 2.07028 R13 2.07660 0.00000 0.00000 -0.00002 -0.00002 2.07659 R14 2.94453 -0.00003 0.00000 0.00000 0.00000 2.94453 R15 2.07026 0.00001 0.00000 0.00004 0.00004 2.07030 R16 2.07660 0.00000 0.00000 0.00001 0.00001 2.07660 R17 2.62544 -0.00009 0.00000 -0.00023 -0.00023 2.62521 R18 2.03575 0.00000 0.00000 0.00002 0.00002 2.03577 R19 2.63237 -0.00004 0.00000 -0.00006 -0.00006 2.63231 R20 2.03574 0.00000 0.00000 0.00000 0.00000 2.03573 R21 2.63223 -0.00003 0.00000 -0.00018 -0.00018 2.63205 R22 2.07494 0.00000 0.00000 -0.00002 -0.00002 2.07493 R23 2.07614 0.00001 0.00000 0.00004 0.00004 2.07618 R24 2.69167 0.00002 0.00000 0.00008 0.00008 2.69175 R25 2.69186 -0.00001 0.00000 0.00002 0.00002 2.69188 A1 2.06727 0.00003 0.00000 -0.00002 -0.00002 2.06725 A2 2.09936 -0.00002 0.00000 0.00012 0.00012 2.09948 A3 2.09054 0.00000 0.00000 0.00003 0.00003 2.09057 A4 2.08081 0.00001 0.00000 0.00004 0.00004 2.08085 A5 2.09841 0.00001 0.00000 0.00014 0.00014 2.09855 A6 1.72708 -0.00001 0.00000 0.00058 0.00058 1.72767 A7 2.01662 -0.00002 0.00000 -0.00033 -0.00033 2.01629 A8 1.73917 -0.00001 0.00000 -0.00029 -0.00029 1.73888 A9 1.63656 0.00003 0.00000 0.00003 0.00003 1.63659 A10 2.08069 0.00001 0.00000 0.00006 0.00006 2.08075 A11 2.09909 -0.00002 0.00000 -0.00008 -0.00008 2.09901 A12 1.72771 -0.00003 0.00000 -0.00068 -0.00068 1.72703 A13 2.01641 0.00001 0.00000 0.00018 0.00018 2.01658 A14 1.73948 -0.00001 0.00000 0.00011 0.00011 1.73959 A15 1.63478 0.00004 0.00000 0.00024 0.00024 1.63502 A16 2.06742 0.00004 0.00000 0.00018 0.00018 2.06760 A17 2.09061 -0.00001 0.00000 -0.00010 -0.00010 2.09051 A18 2.09937 -0.00003 0.00000 -0.00008 -0.00008 2.09929 A19 1.91108 0.00000 0.00000 -0.00001 -0.00001 1.91107 A20 1.87922 0.00002 0.00000 0.00007 0.00007 1.87929 A21 1.96779 -0.00003 0.00000 -0.00022 -0.00022 1.96757 A22 1.84419 0.00000 0.00000 0.00013 0.00013 1.84432 A23 1.94877 0.00003 0.00000 0.00019 0.00019 1.94896 A24 1.90738 -0.00001 0.00000 -0.00013 -0.00013 1.90724 A25 1.96746 -0.00004 0.00000 -0.00005 -0.00005 1.96741 A26 1.91083 0.00001 0.00000 0.00011 0.00011 1.91094 A27 1.87964 0.00002 0.00000 0.00000 0.00000 1.87964 A28 1.94890 0.00001 0.00000 0.00005 0.00005 1.94895 A29 1.90730 0.00000 0.00000 -0.00002 -0.00002 1.90728 A30 1.84434 -0.00001 0.00000 -0.00010 -0.00010 1.84425 A31 1.86480 -0.00002 0.00000 -0.00018 -0.00018 1.86462 A32 1.54457 0.00001 0.00000 0.00010 0.00010 1.54466 A33 1.86425 0.00003 0.00000 0.00114 0.00114 1.86539 A34 2.21874 -0.00003 0.00000 -0.00058 -0.00058 2.21817 A35 1.90235 0.00000 0.00000 -0.00016 -0.00016 1.90219 A36 1.99436 0.00002 0.00000 0.00016 0.00016 1.99452 A37 1.86383 -0.00001 0.00000 0.00012 0.00012 1.86395 A38 1.54395 0.00001 0.00000 -0.00024 -0.00024 1.54372 A39 1.86603 -0.00001 0.00000 -0.00033 -0.00033 1.86570 A40 2.21885 -0.00002 0.00000 -0.00010 -0.00010 2.21875 A41 1.90213 0.00003 0.00000 0.00027 0.00027 1.90240 A42 1.99453 -0.00001 0.00000 0.00007 0.00006 1.99460 A43 1.92093 0.00000 0.00000 -0.00003 -0.00003 1.92090 A44 1.91611 0.00001 0.00000 0.00006 0.00006 1.91617 A45 1.91616 0.00000 0.00000 -0.00002 -0.00002 1.91614 A46 1.91800 0.00000 0.00000 -0.00004 -0.00004 1.91797 A47 1.91773 0.00001 0.00000 0.00010 0.00010 1.91783 A48 1.87439 -0.00001 0.00000 -0.00007 -0.00007 1.87432 A49 1.86545 0.00000 0.00000 0.00002 0.00002 1.86547 A50 1.86566 -0.00002 0.00000 -0.00021 -0.00021 1.86545 D1 -2.99609 -0.00001 0.00000 -0.00051 -0.00051 -2.99660 D2 0.60156 0.00001 0.00000 -0.00004 -0.00004 0.60151 D3 -1.13886 -0.00002 0.00000 -0.00048 -0.00048 -1.13934 D4 -0.09807 0.00001 0.00000 0.00008 0.00008 -0.09799 D5 -2.78361 0.00002 0.00000 0.00055 0.00055 -2.78306 D6 1.75916 -0.00001 0.00000 0.00011 0.00011 1.75927 D7 -0.00064 0.00001 0.00000 0.00041 0.00041 -0.00023 D8 2.89970 0.00001 0.00000 0.00038 0.00038 2.90009 D9 -2.89992 0.00000 0.00000 -0.00019 -0.00019 -2.90011 D10 0.00042 -0.00001 0.00000 -0.00022 -0.00022 0.00020 D11 -2.75111 -0.00001 0.00000 -0.00041 -0.00041 -2.75152 D12 1.53508 -0.00001 0.00000 -0.00059 -0.00059 1.53448 D13 -0.57023 0.00000 0.00000 -0.00033 -0.00033 -0.57056 D14 0.83055 0.00000 0.00000 -0.00005 -0.00005 0.83050 D15 -1.16645 0.00000 0.00000 -0.00023 -0.00023 -1.16668 D16 3.01143 0.00001 0.00000 0.00003 0.00003 3.01146 D17 -0.95962 0.00000 0.00000 0.00032 0.00032 -0.95930 D18 -2.95661 0.00000 0.00000 0.00014 0.00014 -2.95647 D19 1.22127 0.00001 0.00000 0.00040 0.00040 1.22167 D20 0.98896 -0.00003 0.00000 -0.00171 -0.00171 0.98725 D21 -1.25426 0.00000 0.00000 -0.00110 -0.00110 -1.25536 D22 3.02293 -0.00002 0.00000 -0.00142 -0.00142 3.02151 D23 3.11611 -0.00002 0.00000 -0.00158 -0.00158 3.11452 D24 0.87289 0.00001 0.00000 -0.00097 -0.00097 0.87192 D25 -1.13311 -0.00002 0.00000 -0.00130 -0.00130 -1.13441 D26 -1.13005 -0.00004 0.00000 -0.00196 -0.00196 -1.13201 D27 2.90992 -0.00001 0.00000 -0.00135 -0.00135 2.90857 D28 0.90392 -0.00003 0.00000 -0.00168 -0.00168 0.90225 D29 2.99667 -0.00002 0.00000 -0.00068 -0.00068 2.99599 D30 0.09758 -0.00001 0.00000 -0.00065 -0.00065 0.09693 D31 -0.60016 -0.00002 0.00000 -0.00024 -0.00024 -0.60040 D32 2.78393 -0.00002 0.00000 -0.00021 -0.00021 2.78372 D33 1.13872 0.00000 0.00000 -0.00040 -0.00040 1.13832 D34 -1.76037 0.00001 0.00000 -0.00037 -0.00037 -1.76074 D35 0.56817 -0.00001 0.00000 -0.00027 -0.00027 0.56790 D36 2.74880 -0.00001 0.00000 -0.00016 -0.00016 2.74863 D37 -1.53712 0.00000 0.00000 -0.00022 -0.00022 -1.53734 D38 -3.01269 -0.00001 0.00000 0.00013 0.00013 -3.01257 D39 -0.83207 -0.00001 0.00000 0.00023 0.00023 -0.83183 D40 1.16520 0.00000 0.00000 0.00018 0.00018 1.16538 D41 -1.22311 0.00000 0.00000 0.00040 0.00040 -1.22272 D42 0.95751 0.00000 0.00000 0.00051 0.00051 0.95802 D43 2.95478 0.00001 0.00000 0.00045 0.00045 2.95523 D44 -0.98415 0.00002 0.00000 -0.00161 -0.00161 -0.98575 D45 1.25876 0.00000 0.00000 -0.00178 -0.00178 1.25698 D46 -3.01825 -0.00001 0.00000 -0.00182 -0.00182 -3.02007 D47 -3.11144 0.00002 0.00000 -0.00150 -0.00150 -3.11294 D48 -0.86853 0.00000 0.00000 -0.00167 -0.00167 -0.87021 D49 1.13764 -0.00001 0.00000 -0.00172 -0.00172 1.13592 D50 1.13528 0.00001 0.00000 -0.00175 -0.00175 1.13352 D51 -2.90500 -0.00001 0.00000 -0.00192 -0.00192 -2.90692 D52 -0.89883 -0.00003 0.00000 -0.00197 -0.00197 -0.90080 D53 0.00117 0.00000 0.00000 0.00040 0.00040 0.00157 D54 -2.15854 0.00000 0.00000 0.00025 0.00025 -2.15828 D55 2.09055 -0.00001 0.00000 0.00036 0.00036 2.09090 D56 2.16136 -0.00001 0.00000 0.00036 0.00036 2.16173 D57 0.00166 -0.00001 0.00000 0.00022 0.00022 0.00187 D58 -2.03244 -0.00001 0.00000 0.00032 0.00032 -2.03212 D59 -2.08794 0.00000 0.00000 0.00055 0.00055 -2.08739 D60 2.03554 0.00000 0.00000 0.00040 0.00040 2.03594 D61 0.00144 0.00000 0.00000 0.00050 0.00050 0.00194 D62 -0.00260 0.00002 0.00000 0.00196 0.00196 -0.00064 D63 -1.76790 0.00003 0.00000 0.00223 0.00223 -1.76567 D64 2.00737 0.00003 0.00000 0.00178 0.00178 2.00915 D65 1.76428 0.00000 0.00000 0.00168 0.00168 1.76596 D66 -0.00102 0.00000 0.00000 0.00195 0.00195 0.00092 D67 -2.50893 0.00001 0.00000 0.00150 0.00150 -2.50743 D68 -2.01111 -0.00001 0.00000 0.00080 0.00080 -2.01031 D69 2.50677 0.00000 0.00000 0.00107 0.00107 2.50784 D70 -0.00114 0.00000 0.00000 0.00062 0.00062 -0.00052 D71 -1.90976 0.00001 0.00000 -0.00030 -0.00030 -1.91006 D72 0.09911 0.00000 0.00000 0.00001 0.00001 0.09912 D73 2.69625 -0.00002 0.00000 -0.00102 -0.00102 2.69522 D74 1.91125 0.00000 0.00000 -0.00088 -0.00088 1.91036 D75 -0.09731 0.00000 0.00000 -0.00099 -0.00099 -0.09830 D76 -2.69454 0.00000 0.00000 -0.00129 -0.00129 -2.69583 D77 -2.24012 0.00000 0.00000 -0.00059 -0.00059 -2.24072 D78 1.92794 0.00000 0.00000 -0.00057 -0.00057 1.92737 D79 -0.15758 0.00000 0.00000 -0.00062 -0.00062 -0.15820 D80 2.23943 0.00000 0.00000 0.00099 0.00099 2.24042 D81 -1.92877 0.00000 0.00000 0.00100 0.00100 -1.92777 D82 0.15692 0.00000 0.00000 0.00097 0.00097 0.15788 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.005303 0.001800 NO RMS Displacement 0.001054 0.001200 YES Predicted change in Energy=-8.510529D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560600 1.554839 -0.036909 2 6 0 -2.515579 2.177348 0.752289 3 6 0 -2.444071 -0.550302 0.706416 4 6 0 -1.523895 0.147757 -0.060606 5 1 0 -1.013584 2.122540 -0.787160 6 1 0 -2.646468 3.255921 0.677262 7 1 0 -2.518684 -1.631013 0.594322 8 1 0 -0.948519 -0.365040 -0.828969 9 6 0 -2.938871 1.558320 2.068852 10 1 0 -3.930009 1.933028 2.347161 11 1 0 -2.253833 1.925452 2.845691 12 6 0 -2.899234 0.000874 2.042283 13 1 0 -3.870312 -0.432997 2.304961 14 1 0 -2.197241 -0.357319 2.808092 15 6 0 -4.418689 1.477819 -0.363600 16 6 0 -4.383845 0.089251 -0.387020 17 6 0 -6.085103 0.718543 0.966190 18 1 0 -4.159959 2.147850 -1.166501 19 1 0 -4.091887 -0.540005 -1.211212 20 1 0 -7.162646 0.694723 0.756563 21 1 0 -5.911855 0.704761 2.051026 22 8 0 -5.509155 1.891029 0.398287 23 8 0 -5.450999 -0.403779 0.360014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386484 0.000000 3 C 2.400973 2.728973 0.000000 4 C 1.407761 2.400725 1.386482 0.000000 5 H 1.088295 2.151487 3.379519 2.165194 0.000000 6 H 2.140754 1.089072 3.811711 3.386045 2.468885 7 H 3.386153 3.811638 1.089068 2.140691 4.273521 8 H 2.165164 3.379318 2.151373 1.088301 2.488782 9 C 2.516719 1.515160 2.558779 2.920007 3.490255 10 H 3.382443 2.145675 3.326708 3.843686 4.285489 11 H 2.987860 2.124687 3.277506 3.484188 3.843782 12 C 2.920580 2.558968 1.515094 2.516997 4.007853 13 H 3.843257 3.325657 2.145523 3.382138 4.924721 14 H 3.486502 3.279056 2.124903 2.989636 4.525106 15 C 2.877731 2.314385 3.026107 3.200110 3.491391 16 C 3.200194 3.024664 2.316755 2.879112 3.956391 17 C 4.709217 3.862042 3.864526 4.710066 5.546688 18 H 2.895568 2.527175 3.705686 3.488870 3.169262 19 H 3.489237 3.704605 2.528379 2.896808 4.092055 20 H 5.722965 4.877851 4.880323 5.723850 6.498670 21 H 4.900564 3.922999 3.925390 4.901371 5.835962 22 O 3.986666 3.028001 3.930620 4.374000 4.655001 23 O 4.373664 3.928459 3.030359 3.987889 5.233445 6 7 8 9 10 6 H 0.000000 7 H 4.889308 0.000000 8 H 4.273537 2.468576 0.000000 9 C 2.214468 3.538735 4.007266 0.000000 10 H 2.487185 4.215053 4.925262 1.095543 0.000000 11 H 2.574178 4.217494 4.522535 1.098882 1.748759 12 C 3.538714 2.214603 3.490454 1.558177 2.211033 13 H 4.213705 2.487655 4.285208 2.211035 2.367154 14 H 4.218738 2.574180 3.845463 2.183156 2.908717 15 C 2.717684 3.767289 3.956612 2.848361 2.791818 16 C 3.765497 2.720509 3.493303 3.205842 3.328848 17 C 4.283220 4.286962 5.548085 3.438002 2.833105 18 H 2.630198 4.480412 4.091686 3.508007 3.527726 19 H 4.479355 2.631581 3.171354 4.060940 4.336372 20 H 5.192484 5.196322 6.500184 4.506459 3.809638 21 H 4.365592 4.369375 5.837256 3.093140 2.350330 22 O 3.183666 4.624513 5.234062 3.083478 2.508700 23 O 4.621627 3.187393 4.656985 3.616731 3.423862 11 12 13 14 15 11 H 0.000000 12 C 2.183119 0.000000 13 H 2.909927 1.095553 0.000000 14 H 2.283782 1.098891 1.748724 0.000000 15 C 3.896989 3.205991 3.327634 4.285113 0.000000 16 C 4.284741 2.848402 2.789843 3.897359 1.389202 17 C 4.434838 3.438427 2.832605 4.434586 2.263134 18 H 4.447524 4.061432 4.335403 5.091712 1.077281 19 H 5.090716 3.507164 3.524773 4.447231 2.212885 20 H 5.474998 4.506793 3.809036 5.474561 3.065502 21 H 3.937348 3.093771 2.350931 3.936943 2.942377 22 O 4.072848 3.617609 3.423786 4.672366 1.392957 23 O 4.671807 3.083062 2.506440 4.072123 2.264882 16 17 18 19 20 16 C 0.000000 17 C 2.263065 0.000000 18 H 2.212587 3.208967 0.000000 19 H 1.077263 3.209039 2.689088 0.000000 20 H 3.065309 1.098003 3.850439 3.850488 0.000000 21 H 2.942403 1.098669 3.937528 3.937503 1.800059 22 O 2.264825 1.424413 2.082029 3.241768 2.072087 23 O 1.392823 1.424480 3.241580 2.081945 2.072124 21 22 23 21 H 0.000000 22 O 2.073872 0.000000 23 O 2.073830 2.295864 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 -2.108854 -0.706172 -0.725599 2 6 0 -1.192585 -1.364436 0.080303 3 6 0 -1.195507 1.364532 0.076059 4 6 0 -2.110177 0.701586 -0.727815 5 1 0 -2.647900 -1.248435 -1.500044 6 1 0 -1.086212 -2.444680 -0.008226 7 1 0 -1.091094 2.444618 -0.016573 8 1 0 -2.650417 1.240342 -1.503884 9 6 0 -0.792187 -0.776421 1.418073 10 1 0 0.181006 -1.180087 1.718346 11 1 0 -1.508112 -1.138081 2.169202 12 6 0 -0.792653 0.781754 1.415307 13 1 0 0.180869 1.187059 1.712323 14 1 0 -1.507330 1.145699 2.166535 15 6 0 0.758475 -0.695898 -0.969839 16 6 0 0.758547 0.693302 -0.972023 17 6 0 2.404179 0.000913 0.418645 18 1 0 0.506500 -1.346876 -1.790370 19 1 0 0.505996 1.342210 -1.793992 20 1 0 3.487563 0.000893 0.240065 21 1 0 2.200211 0.002453 1.498214 22 8 0 1.816076 -1.147935 -0.184045 23 8 0 1.815611 1.147926 -0.187238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9101015 1.0127606 0.9486996 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5395962480 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000451 0.000087 0.000073 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.488668898 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0093 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 0.000083970 -0.000052114 -0.000061748 2 6 -0.000067380 0.000077408 0.000078793 3 6 -0.000045705 -0.000026120 0.000036999 4 6 0.000058076 0.000018676 -0.000044135 5 1 0.000000767 -0.000002567 -0.000003198 6 1 0.000002154 0.000001874 -0.000003454 7 1 -0.000007017 -0.000001611 0.000008928 8 1 -0.000001188 0.000001837 -0.000005319 9 6 -0.000001163 -0.000002771 -0.000000961 10 1 -0.000003209 -0.000005172 -0.000003527 11 1 -0.000004909 0.000004389 0.000001722 12 6 -0.000008406 -0.000001762 0.000000073 13 1 0.000001250 -0.000000104 0.000002883 14 1 0.000002124 -0.000000601 -0.000003238 15 6 -0.000005845 -0.000009847 0.000002077 16 6 0.000005658 -0.000019801 -0.000018438 17 6 0.000002029 -0.000001858 -0.000003333 18 1 -0.000007430 0.000011025 0.000004735 19 1 0.000007726 0.000002140 0.000002736 20 1 0.000001625 -0.000000533 -0.000001066 21 1 0.000003941 0.000001533 -0.000003575 22 8 -0.000004536 0.000002753 0.000006447 23 8 -0.000012533 0.000003228 0.000006600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083970 RMS 0.000024684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119521 RMS 0.000012162 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 13 22 23 24 25 26 27 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03983 0.00012 0.00151 0.00182 0.00493 Eigenvalues --- 0.01425 0.01548 0.01788 0.02025 0.02218 Eigenvalues --- 0.02442 0.02915 0.03066 0.03231 0.03570 Eigenvalues --- 0.03730 0.04014 0.04118 0.04303 0.04437 Eigenvalues --- 0.04683 0.05522 0.05682 0.06233 0.06773 Eigenvalues --- 0.07041 0.07869 0.07954 0.08760 0.09532 Eigenvalues --- 0.09667 0.09921 0.10896 0.11137 0.11197 Eigenvalues --- 0.11981 0.12046 0.14970 0.17876 0.20077 Eigenvalues --- 0.22894 0.23285 0.24797 0.26085 0.28238 Eigenvalues --- 0.31894 0.32487 0.32973 0.33565 0.33761 Eigenvalues --- 0.34006 0.34420 0.34480 0.34626 0.34766 Eigenvalues --- 0.34906 0.35240 0.35371 0.35572 0.37083 Eigenvalues --- 0.38687 0.40323 0.55579 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D73 1 0.59308 0.57424 -0.15176 0.14695 0.13441 D76 R17 D65 R1 D31 1 -0.12647 -0.12290 -0.11680 -0.11445 0.11256 RFO step: Lambda0=2.297597539D-09 Lambda=-2.79770308D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01339373 RMS(Int)= 0.00010140 Iteration 2 RMS(Cart)= 0.00013423 RMS(Int)= 0.00002635 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62007 0.00012 0.00000 0.00576 0.00577 2.62584 R2 2.66028 0.00000 0.00000 -0.00007 -0.00006 2.66022 R3 2.05658 0.00000 0.00000 -0.00007 -0.00007 2.05651 R4 2.05805 0.00000 0.00000 0.00008 0.00008 2.05813 R5 2.86324 0.00000 0.00000 -0.00008 -0.00008 2.86316 R6 4.37355 0.00001 0.00000 -0.00889 -0.00889 4.36466 R7 2.62007 0.00008 0.00000 0.00327 0.00327 2.62334 R8 2.05804 0.00000 0.00000 -0.00017 -0.00017 2.05787 R9 2.86311 0.00000 0.00000 -0.00048 -0.00049 2.86262 R10 4.37803 0.00000 0.00000 0.01581 0.01580 4.39384 R11 2.05659 0.00000 0.00000 0.00007 0.00007 2.05666 R12 2.07028 0.00000 0.00000 -0.00012 -0.00012 2.07016 R13 2.07659 0.00000 0.00000 -0.00014 -0.00014 2.07644 R14 2.94453 0.00001 0.00000 -0.00006 -0.00007 2.94446 R15 2.07030 0.00000 0.00000 0.00011 0.00011 2.07040 R16 2.07660 0.00000 0.00000 0.00023 0.00023 2.07683 R17 2.62521 0.00002 0.00000 0.00081 0.00080 2.62601 R18 2.03577 0.00000 0.00000 0.00028 0.00028 2.03604 R19 2.63231 0.00000 0.00000 0.00196 0.00196 2.63427 R20 2.03573 0.00000 0.00000 -0.00048 -0.00048 2.03525 R21 2.63205 0.00001 0.00000 -0.00148 -0.00149 2.63056 R22 2.07493 0.00000 0.00000 -0.00024 -0.00024 2.07468 R23 2.07618 0.00000 0.00000 0.00008 0.00008 2.07627 R24 2.69175 -0.00001 0.00000 -0.00003 -0.00002 2.69173 R25 2.69188 -0.00001 0.00000 0.00046 0.00046 2.69234 A1 2.06725 -0.00001 0.00000 0.00110 0.00108 2.06833 A2 2.09948 0.00001 0.00000 -0.00123 -0.00121 2.09827 A3 2.09057 0.00000 0.00000 -0.00010 -0.00009 2.09047 A4 2.08085 0.00000 0.00000 -0.00244 -0.00245 2.07840 A5 2.09855 0.00000 0.00000 0.00093 0.00095 2.09949 A6 1.72767 0.00000 0.00000 0.00678 0.00675 1.73442 A7 2.01629 0.00000 0.00000 0.00074 0.00073 2.01702 A8 1.73888 0.00000 0.00000 0.00080 0.00084 1.73973 A9 1.63659 -0.00001 0.00000 -0.00601 -0.00603 1.63056 A10 2.08075 0.00000 0.00000 0.00423 0.00422 2.08497 A11 2.09901 0.00001 0.00000 -0.00081 -0.00079 2.09822 A12 1.72703 0.00001 0.00000 -0.00712 -0.00714 1.71989 A13 2.01658 0.00000 0.00000 -0.00168 -0.00169 2.01490 A14 1.73959 0.00000 0.00000 -0.00272 -0.00267 1.73692 A15 1.63502 -0.00001 0.00000 0.00596 0.00593 1.64095 A16 2.06760 -0.00001 0.00000 -0.00190 -0.00192 2.06568 A17 2.09051 0.00000 0.00000 0.00088 0.00088 2.09139 A18 2.09929 0.00001 0.00000 0.00173 0.00174 2.10103 A19 1.91107 0.00000 0.00000 -0.00019 -0.00018 1.91089 A20 1.87929 0.00000 0.00000 0.00099 0.00099 1.88028 A21 1.96757 0.00001 0.00000 -0.00113 -0.00116 1.96641 A22 1.84432 0.00000 0.00000 0.00063 0.00062 1.84494 A23 1.94896 -0.00001 0.00000 -0.00050 -0.00051 1.94845 A24 1.90724 0.00000 0.00000 0.00038 0.00041 1.90766 A25 1.96741 0.00001 0.00000 0.00215 0.00212 1.96953 A26 1.91094 0.00000 0.00000 0.00117 0.00117 1.91211 A27 1.87964 -0.00001 0.00000 -0.00259 -0.00257 1.87707 A28 1.94895 -0.00001 0.00000 0.00181 0.00179 1.95074 A29 1.90728 0.00000 0.00000 -0.00254 -0.00252 1.90477 A30 1.84425 0.00000 0.00000 -0.00037 -0.00037 1.84388 A31 1.86462 0.00000 0.00000 0.00169 0.00158 1.86620 A32 1.54466 0.00000 0.00000 0.00219 0.00225 1.54691 A33 1.86539 0.00000 0.00000 0.00723 0.00729 1.87268 A34 2.21817 0.00001 0.00000 -0.00070 -0.00071 2.21746 A35 1.90219 0.00000 0.00000 -0.00240 -0.00241 1.89978 A36 1.99452 -0.00001 0.00000 -0.00336 -0.00339 1.99113 A37 1.86395 0.00000 0.00000 -0.00178 -0.00189 1.86206 A38 1.54372 0.00000 0.00000 -0.00451 -0.00446 1.53926 A39 1.86570 0.00000 0.00000 -0.00395 -0.00388 1.86183 A40 2.21875 0.00001 0.00000 -0.00005 -0.00007 2.21868 A41 1.90240 -0.00001 0.00000 0.00203 0.00202 1.90442 A42 1.99460 0.00000 0.00000 0.00420 0.00417 1.99877 A43 1.92090 0.00000 0.00000 -0.00012 -0.00012 1.92077 A44 1.91617 0.00000 0.00000 0.00069 0.00071 1.91688 A45 1.91614 0.00000 0.00000 -0.00083 -0.00081 1.91533 A46 1.91797 0.00000 0.00000 -0.00025 -0.00027 1.91769 A47 1.91783 0.00000 0.00000 0.00070 0.00069 1.91852 A48 1.87432 0.00001 0.00000 -0.00019 -0.00020 1.87412 A49 1.86547 0.00000 0.00000 0.00041 0.00039 1.86586 A50 1.86545 0.00000 0.00000 -0.00144 -0.00149 1.86396 D1 -2.99660 0.00000 0.00000 -0.00197 -0.00195 -2.99855 D2 0.60151 0.00000 0.00000 -0.00024 -0.00024 0.60128 D3 -1.13934 0.00001 0.00000 0.00245 0.00249 -1.13685 D4 -0.09799 0.00000 0.00000 -0.00300 -0.00299 -0.10098 D5 -2.78306 -0.00001 0.00000 -0.00127 -0.00128 -2.78434 D6 1.75927 0.00000 0.00000 0.00142 0.00145 1.76072 D7 -0.00023 0.00000 0.00000 -0.00419 -0.00419 -0.00441 D8 2.90009 0.00000 0.00000 -0.00069 -0.00071 2.89938 D9 -2.90011 0.00000 0.00000 -0.00300 -0.00299 -2.90310 D10 0.00020 0.00000 0.00000 0.00049 0.00049 0.00069 D11 -2.75152 0.00001 0.00000 0.01073 0.01074 -2.74078 D12 1.53448 0.00001 0.00000 0.00957 0.00957 1.54406 D13 -0.57056 0.00000 0.00000 0.00912 0.00910 -0.56145 D14 0.83050 0.00000 0.00000 0.01320 0.01320 0.84370 D15 -1.16668 0.00000 0.00000 0.01203 0.01203 -1.15465 D16 3.01146 0.00000 0.00000 0.01159 0.01156 3.02303 D17 -0.95930 0.00000 0.00000 0.01520 0.01517 -0.94413 D18 -2.95647 0.00000 0.00000 0.01404 0.01400 -2.94248 D19 1.22167 0.00000 0.00000 0.01359 0.01353 1.23520 D20 0.98725 0.00000 0.00000 -0.02159 -0.02161 0.96564 D21 -1.25536 -0.00001 0.00000 -0.02200 -0.02201 -1.27737 D22 3.02151 0.00000 0.00000 -0.01999 -0.02002 3.00149 D23 3.11452 0.00000 0.00000 -0.02191 -0.02191 3.09261 D24 0.87192 -0.00001 0.00000 -0.02232 -0.02232 0.84960 D25 -1.13441 0.00000 0.00000 -0.02031 -0.02032 -1.15473 D26 -1.13201 0.00000 0.00000 -0.02237 -0.02237 -1.15438 D27 2.90857 0.00000 0.00000 -0.02278 -0.02277 2.88580 D28 0.90225 0.00000 0.00000 -0.02077 -0.02078 0.88147 D29 2.99599 0.00000 0.00000 -0.00319 -0.00322 2.99277 D30 0.09693 0.00000 0.00000 -0.00658 -0.00659 0.09034 D31 -0.60040 0.00000 0.00000 0.00068 0.00068 -0.59972 D32 2.78372 0.00000 0.00000 -0.00271 -0.00269 2.78103 D33 1.13832 0.00000 0.00000 0.00314 0.00310 1.14142 D34 -1.76074 0.00000 0.00000 -0.00025 -0.00027 -1.76101 D35 0.56790 0.00001 0.00000 0.00880 0.00881 0.57671 D36 2.74863 0.00000 0.00000 0.01361 0.01359 2.76222 D37 -1.53734 0.00000 0.00000 0.01239 0.01238 -1.52496 D38 -3.01257 0.00001 0.00000 0.01401 0.01403 -2.99854 D39 -0.83183 0.00000 0.00000 0.01881 0.01881 -0.81302 D40 1.16538 0.00000 0.00000 0.01760 0.01760 1.18298 D41 -1.22272 0.00000 0.00000 0.01367 0.01373 -1.20899 D42 0.95802 0.00000 0.00000 0.01847 0.01851 0.97653 D43 2.95523 0.00000 0.00000 0.01726 0.01730 2.97253 D44 -0.98575 -0.00001 0.00000 -0.02267 -0.02266 -1.00841 D45 1.25698 -0.00001 0.00000 -0.02473 -0.02472 1.23226 D46 -3.02007 0.00000 0.00000 -0.02221 -0.02218 -3.04226 D47 -3.11294 -0.00001 0.00000 -0.02422 -0.02423 -3.13717 D48 -0.87021 -0.00001 0.00000 -0.02628 -0.02629 -0.89650 D49 1.13592 0.00000 0.00000 -0.02376 -0.02375 1.11217 D50 1.13352 -0.00001 0.00000 -0.02339 -0.02339 1.11013 D51 -2.90692 0.00000 0.00000 -0.02545 -0.02545 -2.93238 D52 -0.90080 0.00000 0.00000 -0.02293 -0.02291 -0.92371 D53 0.00157 0.00000 0.00000 -0.01177 -0.01177 -0.01020 D54 -2.15828 0.00000 0.00000 -0.01633 -0.01632 -2.17461 D55 2.09090 0.00000 0.00000 -0.01538 -0.01537 2.07554 D56 2.16173 0.00000 0.00000 -0.01326 -0.01327 2.14845 D57 0.00187 0.00000 0.00000 -0.01783 -0.01783 -0.01595 D58 -2.03212 0.00000 0.00000 -0.01687 -0.01687 -2.04900 D59 -2.08739 0.00000 0.00000 -0.01254 -0.01256 -2.09995 D60 2.03594 0.00000 0.00000 -0.01711 -0.01711 2.01883 D61 0.00194 0.00000 0.00000 -0.01616 -0.01616 -0.01421 D62 -0.00064 0.00000 0.00000 0.02238 0.02238 0.02174 D63 -1.76567 0.00000 0.00000 0.02990 0.02992 -1.73575 D64 2.00915 0.00000 0.00000 0.01785 0.01786 2.02702 D65 1.76596 0.00000 0.00000 0.02639 0.02637 1.79233 D66 0.00092 0.00000 0.00000 0.03391 0.03391 0.03483 D67 -2.50743 0.00000 0.00000 0.02186 0.02185 -2.48558 D68 -2.01031 0.00000 0.00000 0.01424 0.01423 -1.99608 D69 2.50784 0.00000 0.00000 0.02176 0.02177 2.52961 D70 -0.00052 0.00000 0.00000 0.00971 0.00971 0.00920 D71 -1.91006 0.00000 0.00000 -0.00695 -0.00687 -1.91692 D72 0.09912 0.00000 0.00000 -0.00239 -0.00241 0.09671 D73 2.69522 0.00000 0.00000 -0.01181 -0.01179 2.68344 D74 1.91036 0.00000 0.00000 -0.01605 -0.01614 1.89422 D75 -0.09830 0.00000 0.00000 -0.01292 -0.01291 -0.11120 D76 -2.69583 0.00000 0.00000 -0.02168 -0.02171 -2.71754 D77 -2.24072 0.00000 0.00000 -0.00492 -0.00491 -2.24563 D78 1.92737 0.00000 0.00000 -0.00505 -0.00504 1.92233 D79 -0.15820 0.00000 0.00000 -0.00564 -0.00560 -0.16380 D80 2.24042 0.00000 0.00000 0.01154 0.01153 2.25195 D81 -1.92777 0.00000 0.00000 0.01131 0.01130 -1.91647 D82 0.15788 0.00000 0.00000 0.01129 0.01124 0.16913 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.065843 0.001800 NO RMS Displacement 0.013402 0.001200 NO Predicted change in Energy=-1.409215D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.555587 1.545064 -0.039321 2 6 0 -2.510906 2.176613 0.747650 3 6 0 -2.449520 -0.552673 0.712639 4 6 0 -1.525475 0.137806 -0.059707 5 1 0 -1.005162 2.108332 -0.790365 6 1 0 -2.632449 3.256037 0.668617 7 1 0 -2.536383 -1.632896 0.605637 8 1 0 -0.951639 -0.380336 -0.825685 9 6 0 -2.941610 1.564843 2.065152 10 1 0 -3.935847 1.938243 2.333754 11 1 0 -2.263150 1.937692 2.844927 12 6 0 -2.898484 0.007409 2.046604 13 1 0 -3.865177 -0.429143 2.320993 14 1 0 -2.188221 -0.342418 2.808821 15 6 0 -4.420632 1.489069 -0.354551 16 6 0 -4.384898 0.100588 -0.398098 17 6 0 -6.084446 0.704733 0.965869 18 1 0 -4.174322 2.170139 -1.152251 19 1 0 -4.077222 -0.516045 -1.225771 20 1 0 -7.163202 0.685200 0.762802 21 1 0 -5.904336 0.669919 2.049158 22 8 0 -5.510865 1.887550 0.417350 23 8 0 -5.455503 -0.406128 0.333206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389537 0.000000 3 C 2.401054 2.730200 0.000000 4 C 1.407727 2.404086 1.388214 0.000000 5 H 1.088258 2.153466 3.380257 2.165077 0.000000 6 H 2.142017 1.089117 3.813354 3.388098 2.468586 7 H 3.387826 3.812240 1.088980 2.144762 4.276710 8 H 2.165706 3.382999 2.154016 1.088339 2.489493 9 C 2.519972 1.515117 2.560335 2.925217 3.492733 10 H 3.384038 2.145460 3.322927 3.844492 4.286952 11 H 2.995612 2.125333 3.283794 3.495805 3.850585 12 C 2.918705 2.557917 1.514835 2.517678 4.005863 13 H 3.847438 3.331579 2.146194 3.385759 4.929402 14 H 3.474871 3.270790 2.122844 2.983002 4.512199 15 C 2.882879 2.309679 3.031978 3.208549 3.498408 16 C 3.196911 3.022327 2.325118 2.879618 3.950636 17 C 4.714566 3.870948 3.854592 4.707168 5.554599 18 H 2.913264 2.525196 3.723770 3.512894 3.190353 19 H 3.466192 3.687566 2.531440 2.880737 4.063802 20 H 5.729583 4.885529 4.873771 5.723646 6.508385 21 H 4.902983 3.934389 3.900867 4.889262 5.842416 22 O 3.996257 3.031898 3.926030 4.378643 4.669976 23 O 4.376674 3.938650 3.033378 3.986900 5.233589 6 7 8 9 10 6 H 0.000000 7 H 4.890282 0.000000 8 H 4.275660 2.475682 0.000000 9 C 2.214955 3.538351 4.012560 0.000000 10 H 2.491607 4.206890 4.925784 1.095482 0.000000 11 H 2.571136 4.223526 4.535053 1.098806 1.749060 12 C 3.538814 2.213167 3.491503 1.558141 2.210587 13 H 4.222619 2.481363 4.288667 2.212331 2.368475 14 H 4.210307 2.576931 3.839297 2.181349 2.912267 15 C 2.714157 3.770812 3.968697 2.836936 2.768349 16 C 3.763751 2.725703 3.493049 3.208539 3.322896 17 C 4.302767 4.264156 5.543712 3.438841 2.830042 18 H 2.621471 4.498454 4.122772 3.498234 3.501839 19 H 4.461467 2.641135 3.154007 4.055846 4.325938 20 H 5.210163 5.177424 6.499398 4.504633 3.801819 21 H 4.393079 4.327795 5.822110 3.094978 2.358938 22 O 3.197056 4.612649 5.241658 3.069276 2.481099 23 O 4.636118 3.178119 4.650644 3.633733 3.436222 11 12 13 14 15 11 H 0.000000 12 C 2.183336 0.000000 13 H 2.905667 1.095610 0.000000 14 H 2.281626 1.099012 1.748622 0.000000 15 C 3.884926 3.205900 3.338653 4.283098 0.000000 16 C 4.288820 2.862635 2.818542 3.912285 1.389623 17 C 4.433210 3.435783 2.836757 4.435490 2.264281 18 H 4.436670 4.066674 4.349168 5.093882 1.077428 19 H 5.087462 3.517367 3.554160 4.458297 2.213016 20 H 5.469414 4.505038 3.814012 5.476552 3.068610 21 H 3.936842 3.077997 2.332380 3.925738 2.941122 22 O 4.055033 3.607482 3.420411 4.661743 1.393995 23 O 4.689707 3.105655 2.545774 4.099739 2.266217 16 17 18 19 20 16 C 0.000000 17 C 2.261384 0.000000 18 H 2.212720 3.206622 0.000000 19 H 1.077007 3.212870 2.688944 0.000000 20 H 3.067316 1.097876 3.847840 3.862730 0.000000 21 H 2.936306 1.098712 3.936068 3.933194 1.799914 22 O 2.264064 1.424404 2.080829 3.245373 2.072487 23 O 1.392035 1.424725 3.238080 2.083783 2.071662 21 22 23 21 H 0.000000 22 O 2.073703 0.000000 23 O 2.074565 2.295888 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 -2.114577 -0.677578 -0.744184 2 6 0 -1.199572 -1.363879 0.044848 3 6 0 -1.189161 1.365452 0.112959 4 6 0 -2.107601 0.729749 -0.711351 5 1 0 -2.657016 -1.197101 -1.531686 6 1 0 -1.103761 -2.442452 -0.072092 7 1 0 -1.071218 2.446196 0.050046 8 1 0 -2.644973 1.291669 -1.472901 9 6 0 -0.792214 -0.813995 1.396612 10 1 0 0.183657 -1.223963 1.678891 11 1 0 -1.502814 -1.197468 2.141843 12 6 0 -0.794405 0.743629 1.436678 13 1 0 0.174759 1.143269 1.755063 14 1 0 -1.517541 1.083576 2.191223 15 6 0 0.759010 -0.687174 -0.975272 16 6 0 0.760565 0.702420 -0.966456 17 6 0 2.402913 0.001670 0.421169 18 1 0 0.518773 -1.330832 -1.805237 19 1 0 0.493519 1.357859 -1.778263 20 1 0 3.487333 -0.000317 0.249820 21 1 0 2.191887 0.000535 1.499424 22 8 0 1.815306 -1.143735 -0.188497 23 8 0 1.821901 1.152143 -0.186022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9086920 1.0114644 0.9477197 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.2767628337 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.010304 0.000173 0.000859 Ang= -1.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488613568 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0094 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 -0.001366014 0.000868659 0.000999533 2 6 0.001197961 -0.001044888 -0.001050227 3 6 0.000612903 0.000781238 -0.001274737 4 6 -0.001233376 -0.000504260 0.001311073 5 1 0.000017725 0.000033986 0.000050807 6 1 -0.000087453 -0.000047766 0.000043650 7 1 0.000356888 -0.000014909 -0.000208824 8 1 -0.000145572 -0.000019557 -0.000014728 9 6 0.000112990 0.000068309 -0.000000985 10 1 0.000056935 0.000112584 0.000034161 11 1 0.000015717 -0.000080939 0.000044288 12 6 0.000347655 0.000043177 0.000064682 13 1 -0.000080216 0.000134110 -0.000098442 14 1 -0.000130479 -0.000167474 0.000067034 15 6 -0.000315153 -0.000279119 -0.000150386 16 6 0.000472328 0.000295186 0.000354087 17 6 0.000010333 -0.000022016 -0.000087597 18 1 0.000315801 -0.000045582 0.000024321 19 1 -0.000419442 -0.000167166 -0.000046990 20 1 0.000023142 0.000007185 -0.000033854 21 1 0.000027038 -0.000013204 -0.000010962 22 8 0.000074930 -0.000063038 -0.000273790 23 8 0.000135360 0.000125484 0.000257886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366014 RMS 0.000465594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001958579 RMS 0.000233566 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 13 22 24 25 26 27 30 31 32 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03968 0.00117 0.00166 0.00439 0.00491 Eigenvalues --- 0.01423 0.01530 0.01795 0.02061 0.02222 Eigenvalues --- 0.02469 0.02916 0.03040 0.03212 0.03577 Eigenvalues --- 0.03736 0.04013 0.04113 0.04308 0.04432 Eigenvalues --- 0.04674 0.05523 0.05686 0.06238 0.06773 Eigenvalues --- 0.07042 0.07862 0.07971 0.08760 0.09515 Eigenvalues --- 0.09660 0.09898 0.10896 0.11142 0.11197 Eigenvalues --- 0.11981 0.12046 0.14971 0.17875 0.20136 Eigenvalues --- 0.22893 0.23288 0.24819 0.26080 0.28230 Eigenvalues --- 0.31896 0.32500 0.33158 0.33568 0.33852 Eigenvalues --- 0.34064 0.34420 0.34518 0.34698 0.34780 Eigenvalues --- 0.34960 0.35251 0.35401 0.35580 0.37191 Eigenvalues --- 0.38719 0.40346 0.55588 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D73 1 0.59980 0.56550 0.15473 -0.15046 0.13082 D76 R17 D65 D31 D35 1 -0.12991 -0.12064 -0.11410 0.11389 -0.10860 RFO step: Lambda0=3.414607375D-07 Lambda=-1.06410573D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01245465 RMS(Int)= 0.00009054 Iteration 2 RMS(Cart)= 0.00012043 RMS(Int)= 0.00002338 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62584 -0.00196 0.00000 -0.00563 -0.00562 2.62022 R2 2.66022 0.00005 0.00000 0.00005 0.00007 2.66029 R3 2.05651 -0.00001 0.00000 0.00008 0.00008 2.05659 R4 2.05813 -0.00004 0.00000 -0.00009 -0.00009 2.05804 R5 2.86316 -0.00010 0.00000 -0.00002 -0.00002 2.86313 R6 4.36466 -0.00003 0.00000 0.01178 0.01178 4.37644 R7 2.62334 -0.00183 0.00000 -0.00316 -0.00315 2.62019 R8 2.05787 0.00001 0.00000 0.00017 0.00017 2.05804 R9 2.86262 -0.00002 0.00000 0.00057 0.00057 2.86319 R10 4.39384 -0.00031 0.00000 -0.01831 -0.01831 4.37553 R11 2.05666 -0.00006 0.00000 -0.00007 -0.00007 2.05659 R12 2.07016 0.00000 0.00000 0.00013 0.00013 2.07029 R13 2.07644 0.00001 0.00000 0.00015 0.00015 2.07660 R14 2.94446 -0.00011 0.00000 0.00010 0.00008 2.94454 R15 2.07040 -0.00001 0.00000 -0.00011 -0.00011 2.07029 R16 2.07683 0.00002 0.00000 -0.00023 -0.00023 2.07660 R17 2.62601 -0.00039 0.00000 -0.00076 -0.00077 2.62524 R18 2.03604 0.00002 0.00000 -0.00030 -0.00030 2.03574 R19 2.63427 -0.00024 0.00000 -0.00209 -0.00209 2.63218 R20 2.03525 0.00001 0.00000 0.00049 0.00049 2.03574 R21 2.63056 -0.00008 0.00000 0.00166 0.00166 2.63222 R22 2.07468 -0.00002 0.00000 0.00019 0.00019 2.07488 R23 2.07627 -0.00001 0.00000 -0.00007 -0.00007 2.07620 R24 2.69173 -0.00004 0.00000 0.00007 0.00008 2.69182 R25 2.69234 -0.00012 0.00000 -0.00060 -0.00060 2.69175 A1 2.06833 0.00012 0.00000 -0.00082 -0.00083 2.06750 A2 2.09827 -0.00009 0.00000 0.00106 0.00107 2.09934 A3 2.09047 -0.00002 0.00000 0.00003 0.00004 2.09051 A4 2.07840 0.00004 0.00000 0.00237 0.00237 2.08077 A5 2.09949 0.00002 0.00000 -0.00060 -0.00059 2.09890 A6 1.73442 -0.00015 0.00000 -0.00705 -0.00708 1.72734 A7 2.01702 -0.00007 0.00000 -0.00053 -0.00054 2.01648 A8 1.73973 -0.00002 0.00000 -0.00046 -0.00042 1.73931 A9 1.63056 0.00021 0.00000 0.00488 0.00487 1.63543 A10 2.08497 0.00004 0.00000 -0.00406 -0.00407 2.08090 A11 2.09822 -0.00014 0.00000 0.00038 0.00039 2.09862 A12 1.71989 -0.00010 0.00000 0.00736 0.00733 1.72722 A13 2.01490 0.00008 0.00000 0.00152 0.00151 2.01640 A14 1.73692 -0.00003 0.00000 0.00216 0.00221 1.73913 A15 1.64095 0.00020 0.00000 -0.00467 -0.00469 1.63626 A16 2.06568 0.00025 0.00000 0.00171 0.00169 2.06736 A17 2.09139 -0.00006 0.00000 -0.00087 -0.00087 2.09052 A18 2.10103 -0.00020 0.00000 -0.00161 -0.00160 2.09942 A19 1.91089 0.00001 0.00000 0.00004 0.00004 1.91094 A20 1.88028 0.00011 0.00000 -0.00068 -0.00067 1.87960 A21 1.96641 -0.00017 0.00000 0.00104 0.00103 1.96744 A22 1.84494 -0.00005 0.00000 -0.00068 -0.00069 1.84426 A23 1.94845 0.00012 0.00000 0.00052 0.00051 1.94895 A24 1.90766 -0.00001 0.00000 -0.00040 -0.00038 1.90728 A25 1.96953 -0.00011 0.00000 -0.00191 -0.00193 1.96760 A26 1.91211 0.00002 0.00000 -0.00103 -0.00103 1.91108 A27 1.87707 0.00005 0.00000 0.00226 0.00227 1.87934 A28 1.95074 0.00001 0.00000 -0.00180 -0.00182 1.94892 A29 1.90477 0.00006 0.00000 0.00245 0.00248 1.90725 A30 1.84388 -0.00003 0.00000 0.00038 0.00038 1.84426 A31 1.86620 -0.00005 0.00000 -0.00190 -0.00200 1.86420 A32 1.54691 0.00000 0.00000 -0.00304 -0.00299 1.54393 A33 1.87268 0.00001 0.00000 -0.00683 -0.00678 1.86590 A34 2.21746 -0.00005 0.00000 0.00121 0.00118 2.21864 A35 1.89978 0.00005 0.00000 0.00247 0.00247 1.90225 A36 1.99113 0.00002 0.00000 0.00336 0.00332 1.99445 A37 1.86206 -0.00005 0.00000 0.00242 0.00232 1.86438 A38 1.53926 0.00006 0.00000 0.00483 0.00488 1.54414 A39 1.86183 0.00001 0.00000 0.00372 0.00378 1.86561 A40 2.21868 -0.00005 0.00000 -0.00020 -0.00023 2.21845 A41 1.90442 0.00009 0.00000 -0.00214 -0.00214 1.90228 A42 1.99877 -0.00007 0.00000 -0.00422 -0.00425 1.99452 A43 1.92077 0.00003 0.00000 0.00016 0.00016 1.92094 A44 1.91688 0.00001 0.00000 -0.00073 -0.00071 1.91617 A45 1.91533 -0.00001 0.00000 0.00081 0.00082 1.91615 A46 1.91769 -0.00001 0.00000 0.00017 0.00015 1.91784 A47 1.91852 -0.00001 0.00000 -0.00056 -0.00058 1.91794 A48 1.87412 -0.00001 0.00000 0.00016 0.00016 1.87428 A49 1.86586 -0.00003 0.00000 -0.00044 -0.00046 1.86540 A50 1.86396 -0.00010 0.00000 0.00143 0.00140 1.86536 D1 -2.99855 0.00003 0.00000 0.00235 0.00236 -2.99619 D2 0.60128 0.00009 0.00000 -0.00056 -0.00056 0.60072 D3 -1.13685 -0.00007 0.00000 -0.00183 -0.00180 -1.13865 D4 -0.10098 0.00005 0.00000 0.00362 0.00363 -0.09736 D5 -2.78434 0.00010 0.00000 0.00072 0.00071 -2.78363 D6 1.76072 -0.00005 0.00000 -0.00056 -0.00054 1.76018 D7 -0.00441 0.00004 0.00000 0.00439 0.00439 -0.00002 D8 2.89938 -0.00003 0.00000 0.00056 0.00054 2.89992 D9 -2.90310 0.00003 0.00000 0.00297 0.00298 -2.90012 D10 0.00069 -0.00004 0.00000 -0.00086 -0.00086 -0.00017 D11 -2.74078 -0.00004 0.00000 -0.00845 -0.00844 -2.74922 D12 1.54406 -0.00004 0.00000 -0.00730 -0.00729 1.53677 D13 -0.56145 0.00000 0.00000 -0.00699 -0.00700 -0.56846 D14 0.84370 -0.00001 0.00000 -0.01199 -0.01199 0.83171 D15 -1.15465 -0.00002 0.00000 -0.01084 -0.01085 -1.16549 D16 3.02303 0.00002 0.00000 -0.01053 -0.01055 3.01247 D17 -0.94413 -0.00009 0.00000 -0.01385 -0.01388 -0.95801 D18 -2.94248 -0.00009 0.00000 -0.01270 -0.01274 -2.95521 D19 1.23520 -0.00005 0.00000 -0.01239 -0.01245 1.22275 D20 0.96564 -0.00001 0.00000 0.02020 0.02018 0.98582 D21 -1.27737 0.00006 0.00000 0.02044 0.02043 -1.25693 D22 3.00149 0.00003 0.00000 0.01872 0.01870 3.02019 D23 3.09261 -0.00001 0.00000 0.02044 0.02043 3.11304 D24 0.84960 0.00006 0.00000 0.02068 0.02069 0.87029 D25 -1.15473 0.00003 0.00000 0.01895 0.01895 -1.13578 D26 -1.15438 -0.00004 0.00000 0.02090 0.02089 -1.13349 D27 2.88580 0.00002 0.00000 0.02114 0.02115 2.90694 D28 0.88147 0.00000 0.00000 0.01942 0.01941 0.90088 D29 2.99277 -0.00002 0.00000 0.00363 0.00360 2.99638 D30 0.09034 0.00003 0.00000 0.00737 0.00736 0.09771 D31 -0.59972 -0.00007 0.00000 -0.00140 -0.00140 -0.60112 D32 2.78103 -0.00002 0.00000 0.00235 0.00236 2.78340 D33 1.14142 0.00007 0.00000 -0.00230 -0.00233 1.13908 D34 -1.76101 0.00011 0.00000 0.00145 0.00143 -1.75959 D35 0.57671 -0.00006 0.00000 -0.00678 -0.00677 0.56993 D36 2.76222 -0.00011 0.00000 -0.01133 -0.01134 2.75088 D37 -1.52496 -0.00010 0.00000 -0.01020 -0.01021 -1.53517 D38 -2.99854 -0.00011 0.00000 -0.01299 -0.01297 -3.01151 D39 -0.81302 -0.00016 0.00000 -0.01753 -0.01754 -0.83056 D40 1.18298 -0.00016 0.00000 -0.01640 -0.01640 1.16658 D41 -1.20899 -0.00003 0.00000 -0.01264 -0.01259 -1.22158 D42 0.97653 -0.00008 0.00000 -0.01719 -0.01716 0.95937 D43 2.97253 -0.00008 0.00000 -0.01606 -0.01602 2.95651 D44 -1.00841 0.00025 0.00000 0.02117 0.02118 -0.98723 D45 1.23226 0.00021 0.00000 0.02316 0.02317 1.25543 D46 -3.04226 0.00016 0.00000 0.02065 0.02068 -3.02158 D47 -3.13717 0.00025 0.00000 0.02268 0.02268 -3.11450 D48 -0.89650 0.00021 0.00000 0.02467 0.02466 -0.87183 D49 1.11217 0.00016 0.00000 0.02217 0.02217 1.13434 D50 1.11013 0.00013 0.00000 0.02181 0.02182 1.13195 D51 -2.93238 0.00009 0.00000 0.02380 0.02381 -2.90857 D52 -0.92371 0.00004 0.00000 0.02130 0.02131 -0.90240 D53 -0.01020 -0.00001 0.00000 0.00928 0.00928 -0.00093 D54 -2.17461 0.00004 0.00000 0.01351 0.01352 -2.16109 D55 2.07554 0.00003 0.00000 0.01258 0.01258 2.08812 D56 2.14845 -0.00004 0.00000 0.01051 0.01050 2.15895 D57 -0.01595 0.00001 0.00000 0.01474 0.01474 -0.00121 D58 -2.04900 0.00000 0.00000 0.01381 0.01381 -2.03519 D59 -2.09995 -0.00003 0.00000 0.00973 0.00972 -2.09023 D60 2.01883 0.00002 0.00000 0.01396 0.01396 2.03279 D61 -0.01421 0.00001 0.00000 0.01303 0.01303 -0.00118 D62 0.02174 -0.00008 0.00000 -0.02105 -0.02105 0.00069 D63 -1.73575 -0.00010 0.00000 -0.02940 -0.02938 -1.76513 D64 2.02702 -0.00005 0.00000 -0.01650 -0.01648 2.01053 D65 1.79233 -0.00014 0.00000 -0.02613 -0.02616 1.76617 D66 0.03483 -0.00016 0.00000 -0.03449 -0.03449 0.00034 D67 -2.48558 -0.00011 0.00000 -0.02158 -0.02159 -2.50718 D68 -1.99608 -0.00010 0.00000 -0.01330 -0.01331 -2.00939 D69 2.52961 -0.00012 0.00000 -0.02165 -0.02164 2.50798 D70 0.00920 -0.00006 0.00000 -0.00874 -0.00874 0.00045 D71 -1.91692 0.00007 0.00000 0.00706 0.00713 -1.90979 D72 0.09671 0.00004 0.00000 0.00249 0.00248 0.09919 D73 2.68344 0.00005 0.00000 0.01266 0.01268 2.69612 D74 1.89422 0.00006 0.00000 0.01499 0.01492 1.90914 D75 -0.11120 0.00006 0.00000 0.01128 0.01129 -0.09991 D76 -2.71754 0.00011 0.00000 0.02092 0.02089 -2.69664 D77 -2.24563 0.00001 0.00000 0.00385 0.00386 -2.24177 D78 1.92233 -0.00003 0.00000 0.00401 0.00402 1.92635 D79 -0.16380 0.00000 0.00000 0.00450 0.00454 -0.15926 D80 2.25195 -0.00004 0.00000 -0.00990 -0.00991 2.24205 D81 -1.91647 -0.00002 0.00000 -0.00954 -0.00955 -1.92602 D82 0.16913 -0.00004 0.00000 -0.00956 -0.00960 0.15953 Item Value Threshold Converged? Maximum Force 0.001959 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.061876 0.001800 NO RMS Displacement 0.012449 0.001200 NO Predicted change in Energy=-5.406409D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559983 1.554226 -0.036728 2 6 0 -2.514300 2.177757 0.752600 3 6 0 -2.445523 -0.550042 0.706251 4 6 0 -1.524484 0.147114 -0.060672 5 1 0 -1.012361 2.121541 -0.786836 6 1 0 -2.644272 3.256416 0.677264 7 1 0 -2.521108 -1.630720 0.594488 8 1 0 -0.949739 -0.366054 -0.829256 9 6 0 -2.939215 1.559055 2.068731 10 1 0 -3.930875 1.933608 2.345403 11 1 0 -2.255542 1.926475 2.846643 12 6 0 -2.899232 0.001606 2.042465 13 1 0 -3.869819 -0.432415 2.306692 14 1 0 -2.196021 -0.356197 2.807336 15 6 0 -4.419132 1.478119 -0.363455 16 6 0 -4.383475 0.089570 -0.387576 17 6 0 -6.084786 0.717227 0.966219 18 1 0 -4.160440 2.149107 -1.165552 19 1 0 -4.091095 -0.538843 -1.212267 20 1 0 -7.162515 0.693363 0.757686 21 1 0 -5.910377 0.702662 2.050865 22 8 0 -5.509660 1.890363 0.398739 23 8 0 -5.451083 -0.404340 0.358391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386561 0.000000 3 C 2.400863 2.729060 0.000000 4 C 1.407763 2.400970 1.386546 0.000000 5 H 1.088300 2.151475 3.379440 2.165166 0.000000 6 H 2.140775 1.089070 3.811753 3.386182 2.468737 7 H 3.386160 3.811764 1.089068 2.140838 4.273621 8 H 2.165173 3.379512 2.151511 1.088299 2.488745 9 C 2.516995 1.515106 2.558980 2.920513 3.490476 10 H 3.382248 2.145533 3.325900 3.843367 4.285319 11 H 2.989348 2.124880 3.278797 3.486123 3.845221 12 C 2.920147 2.558819 1.515136 2.516801 4.007412 13 H 3.843657 3.326504 2.145663 3.382434 4.925208 14 H 3.484675 3.277829 2.124709 2.988270 4.523086 15 C 2.878763 2.315914 3.025367 3.200350 3.492754 16 C 3.200065 3.025614 2.315431 2.878195 3.956352 17 C 4.709598 3.863567 3.862356 4.709128 5.547503 18 H 2.896636 2.527826 3.705401 3.489555 3.170896 19 H 3.488460 3.704983 2.527596 2.895548 4.091116 20 H 5.723682 4.879483 4.878393 5.723241 6.499971 21 H 4.899912 3.923612 3.922050 4.899314 5.835780 22 O 3.987802 3.029850 3.929259 4.373968 4.656686 23 O 4.374101 3.930307 3.029130 3.987216 5.233915 6 7 8 9 10 6 H 0.000000 7 H 4.889389 0.000000 8 H 4.273562 2.468933 0.000000 9 C 2.214544 3.538767 4.007791 0.000000 10 H 2.487540 4.213975 4.924843 1.095549 0.000000 11 H 2.574114 4.218574 4.524715 1.098887 1.748724 12 C 3.538724 2.214521 3.490341 1.558184 2.211039 13 H 4.214793 2.487287 4.285492 2.211019 2.367128 14 H 4.217713 2.574255 3.844232 2.183132 2.909692 15 C 2.719479 3.766303 3.956594 2.848199 2.789942 16 C 3.766646 2.718871 3.491879 3.206044 3.327837 17 C 4.285804 4.283788 5.546705 3.437853 2.832149 18 H 2.630754 4.480206 4.092399 3.507156 3.525045 19 H 4.479689 2.630859 3.169333 4.061152 4.335401 20 H 5.195212 5.193328 6.499180 4.506055 3.808222 21 H 4.367595 4.364957 5.834825 3.092174 2.349556 22 O 3.186554 4.622530 5.233762 3.083153 2.506778 23 O 4.623959 3.185044 4.655542 3.617964 3.424215 11 12 13 14 15 11 H 0.000000 12 C 2.183154 0.000000 13 H 2.908917 1.095550 0.000000 14 H 2.283786 1.098889 1.748729 0.000000 15 C 3.897035 3.206032 3.328900 4.284957 0.000000 16 C 4.285148 2.848827 2.792023 3.897580 1.389216 17 C 4.434117 3.437757 2.832777 4.434462 2.263050 18 H 4.447012 4.061253 4.336496 5.091103 1.077268 19 H 5.091345 3.507976 3.527515 4.447682 2.212742 20 H 5.473819 4.506081 3.809022 5.474368 3.065770 21 H 3.935582 3.091690 2.348985 3.935718 2.941783 22 O 4.072202 3.617122 3.424130 4.672106 1.392887 23 O 4.672855 3.084289 2.509394 4.073706 2.264870 16 17 18 19 20 16 C 0.000000 17 C 2.263001 0.000000 18 H 2.212845 3.209025 0.000000 19 H 1.077267 3.209099 2.689251 0.000000 20 H 3.065820 1.097977 3.851038 3.851320 0.000000 21 H 2.941650 1.098675 3.936981 3.936896 1.800068 22 O 2.264826 1.424448 2.081910 3.241714 2.072096 23 O 1.392911 1.424410 3.241644 2.081976 2.072049 21 22 23 21 H 0.000000 22 O 2.073820 0.000000 23 O 2.073854 2.295805 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 -2.109802 -0.702529 -0.727553 2 6 0 -1.194663 -1.364517 0.076714 3 6 0 -1.193438 1.364541 0.079691 4 6 0 -2.109189 0.705234 -0.726052 5 1 0 -2.649630 -1.241952 -1.503443 6 1 0 -1.089744 -2.444621 -0.015154 7 1 0 -1.087497 2.444764 -0.009554 8 1 0 -2.648409 1.246791 -1.500877 9 6 0 -0.792506 -0.780804 1.415778 10 1 0 0.181016 -1.185637 1.713424 11 1 0 -1.507384 -1.144534 2.166912 12 6 0 -0.792525 0.777379 1.417654 13 1 0 0.180637 1.181488 1.717457 14 1 0 -1.508308 1.139251 2.168827 15 6 0 0.758600 -0.693986 -0.971433 16 6 0 0.758592 0.695229 -0.970462 17 6 0 2.403772 -0.000261 0.419087 18 1 0 0.506382 -1.343513 -1.793021 19 1 0 0.506049 1.345737 -1.791173 20 1 0 3.487333 -0.000321 0.241742 21 1 0 2.198535 -0.000815 1.498423 22 8 0 1.815947 -1.147799 -0.186445 23 8 0 1.816298 1.148005 -0.185317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9099762 1.0127213 0.9486897 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5314891499 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008941 -0.000145 -0.000619 Ang= 1.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488668935 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0093 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 0.000020207 0.000001207 -0.000014623 2 6 -0.000009654 0.000013592 0.000019570 3 6 -0.000016907 -0.000016550 0.000023745 4 6 0.000025939 0.000012774 -0.000022669 5 1 -0.000001256 -0.000000634 -0.000001103 6 1 -0.000002368 0.000000422 0.000003639 7 1 0.000001979 -0.000000134 -0.000003853 8 1 0.000001807 0.000000539 0.000000520 9 6 -0.000001719 -0.000003990 0.000000202 10 1 0.000001952 -0.000000320 0.000004242 11 1 0.000003664 0.000000467 -0.000003438 12 6 -0.000007622 -0.000003274 0.000004142 13 1 -0.000001657 0.000000452 -0.000004790 14 1 -0.000003524 -0.000001460 0.000002251 15 6 -0.000007340 -0.000001182 -0.000013620 16 6 -0.000001868 -0.000000827 -0.000002380 17 6 -0.000001850 0.000004227 0.000001853 18 1 0.000008436 -0.000003965 0.000000402 19 1 -0.000008456 -0.000003450 0.000000111 20 1 0.000000011 0.000000666 -0.000002253 21 1 -0.000003681 -0.000001137 -0.000000144 22 8 -0.000006193 0.000004347 -0.000001172 23 8 0.000010100 -0.000001771 0.000009369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025939 RMS 0.000008269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038000 RMS 0.000004291 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 13 22 23 24 25 26 27 30 31 32 33 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03904 0.00129 0.00184 0.00429 0.00513 Eigenvalues --- 0.01420 0.01523 0.01791 0.02056 0.02217 Eigenvalues --- 0.02474 0.02914 0.03003 0.03197 0.03575 Eigenvalues --- 0.03730 0.04013 0.04110 0.04310 0.04435 Eigenvalues --- 0.04678 0.05526 0.05694 0.06231 0.06774 Eigenvalues --- 0.07041 0.07869 0.07974 0.08760 0.09526 Eigenvalues --- 0.09660 0.09907 0.10896 0.11143 0.11197 Eigenvalues --- 0.11983 0.12047 0.14975 0.17876 0.20136 Eigenvalues --- 0.22897 0.23308 0.24847 0.26085 0.28231 Eigenvalues --- 0.31896 0.32513 0.33226 0.33569 0.33883 Eigenvalues --- 0.34124 0.34422 0.34533 0.34741 0.34805 Eigenvalues --- 0.35042 0.35276 0.35461 0.35605 0.37317 Eigenvalues --- 0.38807 0.40380 0.55638 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 0.59958 0.56603 0.15586 -0.14959 -0.13203 D73 R17 D31 D65 D63 1 0.13141 -0.12123 0.11478 -0.11390 0.10946 RFO step: Lambda0=4.541551371D-10 Lambda=-1.37294863D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063783 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62022 0.00002 0.00000 0.00015 0.00015 2.62037 R2 2.66029 0.00000 0.00000 -0.00002 -0.00002 2.66026 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R5 2.86313 0.00000 0.00000 0.00004 0.00004 2.86318 R6 4.37644 0.00001 0.00000 -0.00058 -0.00058 4.37586 R7 2.62019 0.00004 0.00000 0.00018 0.00018 2.62037 R8 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R9 2.86319 0.00000 0.00000 -0.00004 -0.00004 2.86315 R10 4.37553 0.00000 0.00000 0.00038 0.00038 4.37591 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R13 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.94454 0.00000 0.00000 -0.00001 -0.00001 2.94453 R15 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R16 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R17 2.62524 0.00000 0.00000 0.00002 0.00002 2.62526 R18 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R19 2.63218 0.00001 0.00000 0.00003 0.00003 2.63221 R20 2.03574 0.00000 0.00000 0.00001 0.00001 2.03575 R21 2.63222 0.00000 0.00000 -0.00002 -0.00002 2.63220 R22 2.07488 0.00000 0.00000 0.00004 0.00004 2.07492 R23 2.07620 0.00000 0.00000 -0.00002 -0.00002 2.07618 R24 2.69182 0.00000 0.00000 -0.00002 -0.00002 2.69180 R25 2.69175 0.00000 0.00000 0.00006 0.00006 2.69180 A1 2.06750 0.00000 0.00000 -0.00010 -0.00010 2.06740 A2 2.09934 0.00000 0.00000 0.00005 0.00005 2.09939 A3 2.09051 0.00000 0.00000 0.00003 0.00003 2.09054 A4 2.08077 0.00000 0.00000 0.00008 0.00008 2.08085 A5 2.09890 0.00000 0.00000 -0.00017 -0.00017 2.09873 A6 1.72734 0.00000 0.00000 0.00001 0.00001 1.72735 A7 2.01648 0.00000 0.00000 -0.00005 -0.00005 2.01643 A8 1.73931 0.00000 0.00000 -0.00008 -0.00008 1.73923 A9 1.63543 0.00000 0.00000 0.00040 0.00040 1.63583 A10 2.08090 0.00000 0.00000 -0.00009 -0.00009 2.08081 A11 2.09862 0.00000 0.00000 0.00020 0.00020 2.09882 A12 1.72722 0.00000 0.00000 0.00016 0.00016 1.72738 A13 2.01640 0.00000 0.00000 0.00001 0.00001 2.01642 A14 1.73913 0.00000 0.00000 0.00011 0.00011 1.73924 A15 1.63626 0.00000 0.00000 -0.00057 -0.00057 1.63569 A16 2.06736 -0.00001 0.00000 0.00004 0.00004 2.06741 A17 2.09052 0.00000 0.00000 0.00001 0.00001 2.09054 A18 2.09942 0.00000 0.00000 -0.00004 -0.00004 2.09938 A19 1.91094 0.00000 0.00000 0.00007 0.00007 1.91101 A20 1.87960 0.00000 0.00000 -0.00018 -0.00018 1.87942 A21 1.96744 0.00000 0.00000 0.00012 0.00012 1.96756 A22 1.84426 0.00000 0.00000 0.00002 0.00002 1.84428 A23 1.94895 0.00000 0.00000 -0.00003 -0.00003 1.94892 A24 1.90728 0.00000 0.00000 -0.00001 -0.00001 1.90727 A25 1.96760 0.00000 0.00000 -0.00011 -0.00011 1.96749 A26 1.91108 0.00000 0.00000 -0.00010 -0.00010 1.91098 A27 1.87934 0.00000 0.00000 0.00016 0.00016 1.87950 A28 1.94892 0.00000 0.00000 0.00002 0.00002 1.94894 A29 1.90725 0.00000 0.00000 0.00002 0.00002 1.90727 A30 1.84426 0.00000 0.00000 0.00002 0.00002 1.84428 A31 1.86420 0.00000 0.00000 0.00008 0.00008 1.86428 A32 1.54393 0.00000 0.00000 0.00024 0.00024 1.54417 A33 1.86590 0.00000 0.00000 -0.00038 -0.00038 1.86552 A34 2.21864 0.00000 0.00000 -0.00014 -0.00014 2.21851 A35 1.90225 0.00000 0.00000 0.00003 0.00003 1.90228 A36 1.99445 0.00000 0.00000 0.00011 0.00011 1.99456 A37 1.86438 0.00000 0.00000 -0.00007 -0.00007 1.86431 A38 1.54414 0.00000 0.00000 0.00004 0.00004 1.54417 A39 1.86561 0.00000 0.00000 -0.00008 -0.00008 1.86552 A40 2.21845 0.00000 0.00000 0.00008 0.00008 2.21853 A41 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A42 1.99452 0.00000 0.00000 -0.00001 -0.00001 1.99451 A43 1.92094 0.00000 0.00000 -0.00002 -0.00002 1.92091 A44 1.91617 0.00000 0.00000 -0.00001 -0.00001 1.91615 A45 1.91615 0.00000 0.00000 0.00001 0.00001 1.91616 A46 1.91784 0.00000 0.00000 0.00004 0.00004 1.91789 A47 1.91794 0.00000 0.00000 -0.00006 -0.00006 1.91788 A48 1.87428 0.00000 0.00000 0.00005 0.00005 1.87433 A49 1.86540 0.00000 0.00000 0.00005 0.00005 1.86545 A50 1.86536 0.00000 0.00000 0.00011 0.00011 1.86546 D1 -2.99619 0.00000 0.00000 -0.00017 -0.00017 -2.99636 D2 0.60072 0.00000 0.00000 0.00020 0.00020 0.60092 D3 -1.13865 0.00000 0.00000 -0.00024 -0.00024 -1.13888 D4 -0.09736 0.00000 0.00000 -0.00025 -0.00025 -0.09761 D5 -2.78363 0.00000 0.00000 0.00012 0.00012 -2.78351 D6 1.76018 0.00000 0.00000 -0.00032 -0.00032 1.75987 D7 -0.00002 0.00000 0.00000 0.00009 0.00009 0.00007 D8 2.89992 0.00000 0.00000 0.00018 0.00018 2.90010 D9 -2.90012 0.00000 0.00000 0.00017 0.00017 -2.89994 D10 -0.00017 0.00000 0.00000 0.00026 0.00026 0.00009 D11 -2.74922 0.00000 0.00000 -0.00102 -0.00102 -2.75023 D12 1.53677 0.00000 0.00000 -0.00098 -0.00098 1.53579 D13 -0.56846 0.00000 0.00000 -0.00092 -0.00092 -0.56937 D14 0.83171 0.00000 0.00000 -0.00069 -0.00069 0.83102 D15 -1.16549 0.00000 0.00000 -0.00066 -0.00066 -1.16615 D16 3.01247 0.00000 0.00000 -0.00060 -0.00060 3.01188 D17 -0.95801 0.00000 0.00000 -0.00080 -0.00080 -0.95881 D18 -2.95521 0.00000 0.00000 -0.00076 -0.00076 -2.95597 D19 1.22275 0.00000 0.00000 -0.00070 -0.00070 1.22205 D20 0.98582 0.00001 0.00000 0.00076 0.00076 0.98658 D21 -1.25693 0.00000 0.00000 0.00081 0.00081 -1.25613 D22 3.02019 0.00000 0.00000 0.00066 0.00066 3.02084 D23 3.11304 0.00000 0.00000 0.00083 0.00083 3.11386 D24 0.87029 0.00000 0.00000 0.00087 0.00087 0.87115 D25 -1.13578 0.00000 0.00000 0.00072 0.00072 -1.13506 D26 -1.13349 0.00000 0.00000 0.00085 0.00085 -1.13264 D27 2.90694 0.00000 0.00000 0.00089 0.00089 2.90783 D28 0.90088 0.00000 0.00000 0.00074 0.00074 0.90162 D29 2.99638 0.00000 0.00000 -0.00014 -0.00014 2.99624 D30 0.09771 0.00000 0.00000 -0.00023 -0.00023 0.09748 D31 -0.60112 0.00000 0.00000 0.00018 0.00018 -0.60094 D32 2.78340 0.00000 0.00000 0.00008 0.00008 2.78348 D33 1.13908 0.00000 0.00000 -0.00034 -0.00034 1.13874 D34 -1.75959 0.00000 0.00000 -0.00044 -0.00044 -1.76002 D35 0.56993 0.00000 0.00000 -0.00088 -0.00088 0.56906 D36 2.75088 0.00000 0.00000 -0.00101 -0.00101 2.74987 D37 -1.53517 0.00000 0.00000 -0.00095 -0.00095 -1.53611 D38 -3.01151 0.00000 0.00000 -0.00060 -0.00060 -3.01211 D39 -0.83056 0.00000 0.00000 -0.00073 -0.00073 -0.83129 D40 1.16658 0.00000 0.00000 -0.00067 -0.00067 1.16590 D41 -1.22158 0.00000 0.00000 -0.00076 -0.00076 -1.22234 D42 0.95937 0.00000 0.00000 -0.00089 -0.00089 0.95847 D43 2.95651 0.00000 0.00000 -0.00083 -0.00083 2.95567 D44 -0.98723 0.00000 0.00000 0.00079 0.00079 -0.98644 D45 1.25543 0.00000 0.00000 0.00088 0.00088 1.25631 D46 -3.02158 0.00000 0.00000 0.00087 0.00087 -3.02071 D47 -3.11450 0.00000 0.00000 0.00080 0.00080 -3.11369 D48 -0.87183 0.00000 0.00000 0.00089 0.00089 -0.87094 D49 1.13434 0.00000 0.00000 0.00088 0.00088 1.13522 D50 1.13195 0.00000 0.00000 0.00090 0.00090 1.13285 D51 -2.90857 0.00000 0.00000 0.00098 0.00098 -2.90759 D52 -0.90240 0.00000 0.00000 0.00098 0.00098 -0.90142 D53 -0.00093 0.00000 0.00000 0.00115 0.00115 0.00023 D54 -2.16109 0.00000 0.00000 0.00135 0.00135 -2.15974 D55 2.08812 0.00000 0.00000 0.00131 0.00131 2.08943 D56 2.15895 0.00000 0.00000 0.00131 0.00131 2.16026 D57 -0.00121 0.00000 0.00000 0.00151 0.00151 0.00030 D58 -2.03519 0.00000 0.00000 0.00146 0.00146 -2.03372 D59 -2.09023 0.00000 0.00000 0.00132 0.00132 -2.08891 D60 2.03279 0.00000 0.00000 0.00152 0.00152 2.03431 D61 -0.00118 0.00000 0.00000 0.00147 0.00147 0.00029 D62 0.00069 0.00000 0.00000 -0.00076 -0.00076 -0.00006 D63 -1.76513 0.00000 0.00000 -0.00079 -0.00079 -1.76592 D64 2.01053 0.00000 0.00000 -0.00089 -0.00089 2.00965 D65 1.76617 0.00000 0.00000 -0.00043 -0.00043 1.76574 D66 0.00034 0.00000 0.00000 -0.00046 -0.00046 -0.00011 D67 -2.50718 0.00000 0.00000 -0.00056 -0.00056 -2.50774 D68 -2.00939 0.00000 0.00000 -0.00037 -0.00037 -2.00976 D69 2.50798 0.00000 0.00000 -0.00040 -0.00040 2.50758 D70 0.00045 0.00000 0.00000 -0.00050 -0.00050 -0.00005 D71 -1.90979 0.00000 0.00000 -0.00029 -0.00029 -1.91007 D72 0.09919 0.00000 0.00000 -0.00038 -0.00038 0.09881 D73 2.69612 0.00000 0.00000 -0.00042 -0.00042 2.69570 D74 1.90914 0.00000 0.00000 0.00105 0.00105 1.91019 D75 -0.09991 0.00000 0.00000 0.00117 0.00117 -0.09874 D76 -2.69664 0.00000 0.00000 0.00104 0.00104 -2.69560 D77 -2.24177 0.00000 0.00000 0.00106 0.00106 -2.24071 D78 1.92635 0.00000 0.00000 0.00107 0.00107 1.92742 D79 -0.15926 0.00000 0.00000 0.00109 0.00109 -0.15817 D80 2.24205 0.00000 0.00000 -0.00137 -0.00137 2.24068 D81 -1.92602 0.00000 0.00000 -0.00143 -0.00143 -1.92745 D82 0.15953 0.00000 0.00000 -0.00139 -0.00139 0.15814 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002466 0.001800 NO RMS Displacement 0.000638 0.001200 YES Predicted change in Energy=-6.841998D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560102 1.554593 -0.036855 2 6 0 -2.514706 2.177727 0.752575 3 6 0 -2.444970 -0.550053 0.706182 4 6 0 -1.524101 0.147506 -0.060750 5 1 0 -1.012785 2.122102 -0.787037 6 1 0 -2.645097 3.256349 0.677446 7 1 0 -2.520149 -1.630745 0.594262 8 1 0 -0.949073 -0.365497 -0.829234 9 6 0 -2.938950 1.558738 2.068814 10 1 0 -3.930334 1.933422 2.346290 11 1 0 -2.254611 1.925889 2.846268 12 6 0 -2.899311 0.001289 2.042282 13 1 0 -3.870190 -0.432573 2.305685 14 1 0 -2.196733 -0.356843 2.807578 15 6 0 -4.419020 1.477835 -0.363568 16 6 0 -4.383558 0.089259 -0.387121 17 6 0 -6.085029 0.717801 0.966237 18 1 0 -4.160239 2.148344 -1.166039 19 1 0 -4.091688 -0.539615 -1.211647 20 1 0 -7.162592 0.693816 0.756752 21 1 0 -5.911613 0.703850 2.051041 22 8 0 -5.509413 1.890593 0.398571 23 8 0 -5.450773 -0.404188 0.359697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386638 0.000000 3 C 2.400964 2.729065 0.000000 4 C 1.407751 2.400957 1.386641 0.000000 5 H 1.088299 2.151574 3.379537 2.165171 0.000000 6 H 2.140891 1.089070 3.811768 3.386218 2.468941 7 H 3.386204 3.811765 1.089070 2.140871 4.273639 8 H 2.165171 3.379544 2.151574 1.088300 2.488772 9 C 2.516959 1.515129 2.558863 2.920346 3.490470 10 H 3.382439 2.145603 3.326245 3.843605 4.285491 11 H 2.988746 2.124763 3.278185 3.485261 3.844676 12 C 2.920453 2.558934 1.515112 2.517007 4.007726 13 H 3.843544 3.326131 2.145568 3.382402 4.925044 14 H 3.485640 3.278443 2.124810 2.988998 4.524175 15 C 2.878549 2.315607 3.025486 3.200318 3.492398 16 C 3.200280 3.025427 2.315632 2.878611 3.956576 17 C 4.709711 3.863190 3.863302 4.709777 5.547404 18 H 2.896258 2.527790 3.705226 3.489160 3.170299 19 H 3.489236 3.705264 2.527816 2.896411 4.092025 20 H 5.723517 4.879021 4.879111 5.723578 6.499493 21 H 4.900890 3.923940 3.924096 4.900964 5.836493 22 O 3.987424 3.029196 3.929654 4.374019 4.656063 23 O 4.373945 3.929519 3.029220 3.987467 5.233820 6 7 8 9 10 6 H 0.000000 7 H 4.889399 0.000000 8 H 4.273681 2.468901 0.000000 9 C 2.214529 3.538714 4.007614 0.000000 10 H 2.487371 4.214441 4.925129 1.095547 0.000000 11 H 2.574178 4.218020 4.523736 1.098888 1.748738 12 C 3.538760 2.214511 3.490496 1.558179 2.211011 13 H 4.214281 2.487408 4.285457 2.211025 2.367107 14 H 4.218252 2.574140 3.844884 2.183142 2.909205 15 C 2.719122 3.766487 3.956672 2.848444 2.791004 16 C 3.766432 2.719158 3.492557 3.205912 3.328345 17 C 4.284945 4.285137 5.547548 3.438119 2.832841 18 H 2.630925 4.479963 4.091995 3.507628 3.526401 19 H 4.480026 2.630895 3.170581 4.061196 4.335996 20 H 5.194288 5.194446 6.499640 4.506523 3.809297 21 H 4.367167 4.367445 5.836634 3.093198 2.350423 22 O 3.185493 4.623182 5.233942 3.083362 2.507775 23 O 4.623020 3.185596 4.656217 3.617100 3.423844 11 12 13 14 15 11 H 0.000000 12 C 2.183144 0.000000 13 H 2.909410 1.095547 0.000000 14 H 2.283793 1.098887 1.748740 0.000000 15 C 3.897238 3.205903 3.328030 4.284947 0.000000 16 C 4.284907 2.848284 2.790530 3.897090 1.389228 17 C 4.434647 3.438031 2.832488 4.434438 2.263099 18 H 4.447416 4.061170 4.335681 5.091262 1.077269 19 H 5.091192 3.507476 3.525925 4.447295 2.212801 20 H 5.474702 4.506412 3.808918 5.474443 3.065451 21 H 3.936932 3.093160 2.350258 3.936719 2.942316 22 O 4.072616 3.617166 3.423629 4.672059 1.392903 23 O 4.672017 3.083093 2.507174 4.072241 2.264870 16 17 18 19 20 16 C 0.000000 17 C 2.263105 0.000000 18 H 2.212784 3.209029 0.000000 19 H 1.077271 3.209000 2.689219 0.000000 20 H 3.065447 1.097999 3.850571 3.850507 0.000000 21 H 2.942331 1.098666 3.937445 3.937444 1.800064 22 O 2.264876 1.424437 2.081996 3.241705 2.072093 23 O 1.392901 1.424440 3.241722 2.081964 2.072098 21 22 23 21 H 0.000000 22 O 2.073833 0.000000 23 O 2.073829 2.295859 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 -2.109629 -0.704067 -0.726565 2 6 0 -1.193973 -1.364535 0.078497 3 6 0 -1.194096 1.364530 0.078007 4 6 0 -2.109722 0.703683 -0.726782 5 1 0 -2.649201 -1.244734 -1.501765 6 1 0 -1.088499 -2.444716 -0.011825 7 1 0 -1.088727 2.444683 -0.012768 8 1 0 -2.649433 1.244038 -1.502104 9 6 0 -0.792352 -0.778796 1.416863 10 1 0 0.180972 -1.183256 1.715652 11 1 0 -1.507705 -1.141402 2.168090 12 6 0 -0.792244 0.779383 1.416545 13 1 0 0.181218 1.183851 1.714872 14 1 0 -1.507332 1.142392 2.167829 15 6 0 0.758518 -0.694761 -0.970892 16 6 0 0.758490 0.694468 -0.971077 17 6 0 2.404141 0.000061 0.418628 18 1 0 0.506197 -1.344858 -1.791999 19 1 0 0.506240 1.344361 -1.792369 20 1 0 3.487538 0.000077 0.240156 21 1 0 2.200048 0.000179 1.498171 22 8 0 1.815909 -1.147955 -0.185577 23 8 0 1.815827 1.147904 -0.185833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100542 1.0127334 0.9486737 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5308321576 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000595 -0.000048 -0.000076 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.488668992 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0093 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 -0.000020579 0.000012835 0.000017427 2 6 0.000011718 -0.000021073 -0.000016408 3 6 0.000013017 0.000010835 -0.000018092 4 6 -0.000022578 -0.000010779 0.000016350 5 1 0.000001805 0.000000678 0.000002369 6 1 0.000001892 -0.000000692 -0.000002901 7 1 0.000002516 -0.000000562 -0.000001268 8 1 -0.000002025 -0.000000733 0.000000486 9 6 0.000002925 0.000006488 0.000002182 10 1 -0.000001207 0.000000283 -0.000001322 11 1 -0.000002248 0.000000113 0.000002216 12 6 0.000005195 0.000004601 -0.000001102 13 1 0.000000607 0.000000210 0.000000889 14 1 -0.000000454 -0.000001669 -0.000000349 15 6 0.000006600 -0.000004797 0.000006153 16 6 0.000001769 -0.000000431 -0.000000083 17 6 0.000001522 -0.000000043 -0.000000458 18 1 -0.000002669 0.000002188 0.000000015 19 1 0.000002564 0.000001147 -0.000000264 20 1 0.000000492 0.000000054 -0.000000949 21 1 0.000000313 0.000000403 -0.000000386 22 8 0.000001936 -0.000000690 -0.000002599 23 8 -0.000003109 0.000001634 -0.000001903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022578 RMS 0.000007189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030641 RMS 0.000003735 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 13 22 23 24 25 26 27 30 31 32 33 34 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03864 0.00130 0.00165 0.00433 0.00523 Eigenvalues --- 0.01420 0.01508 0.01790 0.02056 0.02214 Eigenvalues --- 0.02474 0.02910 0.02986 0.03168 0.03572 Eigenvalues --- 0.03728 0.04014 0.04109 0.04312 0.04436 Eigenvalues --- 0.04676 0.05528 0.05698 0.06227 0.06774 Eigenvalues --- 0.07039 0.07875 0.07976 0.08759 0.09520 Eigenvalues --- 0.09658 0.09904 0.10896 0.11144 0.11198 Eigenvalues --- 0.11982 0.12048 0.14977 0.17876 0.20140 Eigenvalues --- 0.22899 0.23325 0.24873 0.26086 0.28231 Eigenvalues --- 0.31896 0.32519 0.33268 0.33569 0.33897 Eigenvalues --- 0.34165 0.34424 0.34540 0.34752 0.34826 Eigenvalues --- 0.35109 0.35300 0.35527 0.35703 0.37473 Eigenvalues --- 0.38890 0.40407 0.55684 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 0.59573 0.56911 0.15683 -0.15023 -0.13247 D73 R17 D31 D65 D63 1 0.13180 -0.12116 0.11450 -0.11445 0.11067 RFO step: Lambda0=2.156662349D-11 Lambda=-1.24336003D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009554 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62037 -0.00003 0.00000 -0.00009 -0.00009 2.62028 R2 2.66026 0.00000 0.00000 0.00001 0.00001 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R5 2.86318 0.00000 0.00000 -0.00002 -0.00002 2.86316 R6 4.37586 -0.00001 0.00000 0.00002 0.00002 4.37588 R7 2.62037 -0.00003 0.00000 -0.00009 -0.00009 2.62029 R8 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R9 2.86315 0.00000 0.00000 0.00002 0.00002 2.86317 R10 4.37591 0.00000 0.00000 -0.00004 -0.00004 4.37587 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R13 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R16 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R17 2.62526 0.00000 0.00000 -0.00002 -0.00002 2.62525 R18 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R19 2.63221 0.00000 0.00000 0.00000 0.00000 2.63220 R20 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R21 2.63220 0.00000 0.00000 0.00000 0.00000 2.63221 R22 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R23 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R24 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 A1 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A2 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A3 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A4 2.08085 0.00000 0.00000 -0.00005 -0.00005 2.08080 A5 2.09873 0.00000 0.00000 0.00005 0.00005 2.09878 A6 1.72735 0.00000 0.00000 -0.00001 -0.00001 1.72734 A7 2.01643 0.00000 0.00000 0.00002 0.00002 2.01645 A8 1.73923 0.00000 0.00000 0.00000 0.00000 1.73923 A9 1.63583 0.00000 0.00000 -0.00004 -0.00004 1.63579 A10 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A11 2.09882 0.00000 0.00000 -0.00004 -0.00004 2.09877 A12 1.72738 0.00000 0.00000 -0.00004 -0.00004 1.72734 A13 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A14 1.73924 0.00000 0.00000 0.00001 0.00001 1.73925 A15 1.63569 0.00000 0.00000 0.00010 0.00010 1.63578 A16 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A17 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A18 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A19 1.91101 0.00000 0.00000 -0.00001 -0.00001 1.91100 A20 1.87942 0.00000 0.00000 0.00005 0.00005 1.87947 A21 1.96756 -0.00001 0.00000 -0.00005 -0.00005 1.96751 A22 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A23 1.94892 0.00000 0.00000 0.00000 0.00000 1.94892 A24 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A25 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A26 1.91098 0.00000 0.00000 0.00001 0.00001 1.91099 A27 1.87950 0.00000 0.00000 -0.00003 -0.00003 1.87947 A28 1.94894 0.00000 0.00000 -0.00002 -0.00002 1.94892 A29 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A30 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A31 1.86428 0.00000 0.00000 0.00002 0.00002 1.86430 A32 1.54417 0.00000 0.00000 -0.00003 -0.00003 1.54414 A33 1.86552 0.00000 0.00000 0.00003 0.00003 1.86555 A34 2.21851 0.00000 0.00000 0.00004 0.00004 2.21854 A35 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A36 1.99456 0.00000 0.00000 -0.00005 -0.00005 1.99451 A37 1.86431 0.00000 0.00000 -0.00003 -0.00003 1.86429 A38 1.54417 0.00000 0.00000 -0.00002 -0.00002 1.54416 A39 1.86552 0.00000 0.00000 0.00004 0.00004 1.86557 A40 2.21853 0.00000 0.00000 -0.00001 -0.00001 2.21853 A41 1.90228 0.00000 0.00000 0.00000 0.00000 1.90227 A42 1.99451 0.00000 0.00000 0.00001 0.00001 1.99452 A43 1.92091 0.00000 0.00000 0.00000 0.00000 1.92092 A44 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A45 1.91616 0.00000 0.00000 -0.00001 -0.00001 1.91615 A46 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A47 1.91788 0.00000 0.00000 0.00001 0.00001 1.91789 A48 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A49 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A50 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86545 D1 -2.99636 0.00000 0.00000 0.00008 0.00008 -2.99628 D2 0.60092 0.00000 0.00000 0.00002 0.00002 0.60094 D3 -1.13888 0.00000 0.00000 0.00006 0.00006 -1.13882 D4 -0.09761 0.00000 0.00000 0.00009 0.00009 -0.09752 D5 -2.78351 0.00000 0.00000 0.00003 0.00003 -2.78348 D6 1.75987 0.00000 0.00000 0.00007 0.00007 1.75994 D7 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00001 D8 2.90010 0.00000 0.00000 -0.00009 -0.00009 2.90001 D9 -2.89994 0.00000 0.00000 -0.00009 -0.00009 -2.90003 D10 0.00009 0.00000 0.00000 -0.00010 -0.00010 -0.00001 D11 -2.75023 0.00000 0.00000 0.00021 0.00021 -2.75003 D12 1.53579 0.00000 0.00000 0.00019 0.00019 1.53598 D13 -0.56937 0.00000 0.00000 0.00016 0.00016 -0.56921 D14 0.83102 0.00000 0.00000 0.00017 0.00017 0.83119 D15 -1.16615 0.00000 0.00000 0.00015 0.00015 -1.16600 D16 3.01188 0.00000 0.00000 0.00012 0.00012 3.01200 D17 -0.95881 0.00000 0.00000 0.00018 0.00018 -0.95863 D18 -2.95597 0.00000 0.00000 0.00016 0.00016 -2.95581 D19 1.22205 0.00000 0.00000 0.00014 0.00014 1.22219 D20 0.98658 0.00000 0.00000 -0.00005 -0.00005 0.98653 D21 -1.25613 0.00000 0.00000 -0.00009 -0.00009 -1.25621 D22 3.02084 0.00000 0.00000 -0.00003 -0.00003 3.02081 D23 3.11386 0.00000 0.00000 -0.00011 -0.00011 3.11376 D24 0.87115 0.00000 0.00000 -0.00014 -0.00014 0.87101 D25 -1.13506 0.00000 0.00000 -0.00008 -0.00008 -1.13515 D26 -1.13264 0.00000 0.00000 -0.00009 -0.00009 -1.13273 D27 2.90783 0.00000 0.00000 -0.00013 -0.00013 2.90771 D28 0.90162 0.00000 0.00000 -0.00007 -0.00007 0.90155 D29 2.99624 0.00000 0.00000 0.00008 0.00008 2.99632 D30 0.09748 0.00000 0.00000 0.00008 0.00008 0.09756 D31 -0.60094 0.00000 0.00000 0.00002 0.00002 -0.60092 D32 2.78348 0.00000 0.00000 0.00002 0.00002 2.78350 D33 1.13874 0.00000 0.00000 0.00010 0.00010 1.13884 D34 -1.76002 0.00000 0.00000 0.00010 0.00010 -1.75992 D35 0.56906 0.00000 0.00000 0.00016 0.00016 0.56921 D36 2.74987 0.00000 0.00000 0.00016 0.00016 2.75003 D37 -1.53611 0.00000 0.00000 0.00013 0.00013 -1.53598 D38 -3.01211 0.00000 0.00000 0.00009 0.00009 -3.01202 D39 -0.83129 0.00000 0.00000 0.00010 0.00010 -0.83120 D40 1.16590 0.00000 0.00000 0.00007 0.00007 1.16597 D41 -1.22234 0.00000 0.00000 0.00015 0.00015 -1.22219 D42 0.95847 0.00000 0.00000 0.00016 0.00016 0.95863 D43 2.95567 0.00000 0.00000 0.00013 0.00013 2.95580 D44 -0.98644 0.00000 0.00000 -0.00006 -0.00006 -0.98650 D45 1.25631 0.00000 0.00000 -0.00008 -0.00008 1.25623 D46 -3.02071 0.00000 0.00000 -0.00007 -0.00007 -3.02077 D47 -3.11369 0.00000 0.00000 -0.00005 -0.00005 -3.11374 D48 -0.87094 0.00000 0.00000 -0.00007 -0.00007 -0.87101 D49 1.13522 0.00000 0.00000 -0.00005 -0.00005 1.13517 D50 1.13285 0.00000 0.00000 -0.00009 -0.00009 1.13276 D51 -2.90759 0.00000 0.00000 -0.00011 -0.00011 -2.90770 D52 -0.90142 0.00000 0.00000 -0.00010 -0.00010 -0.90152 D53 0.00023 0.00000 0.00000 -0.00023 -0.00023 -0.00001 D54 -2.15974 0.00000 0.00000 -0.00026 -0.00026 -2.15999 D55 2.08943 0.00000 0.00000 -0.00024 -0.00024 2.08918 D56 2.16026 0.00000 0.00000 -0.00029 -0.00029 2.15998 D57 0.00030 0.00000 0.00000 -0.00031 -0.00031 -0.00001 D58 -2.03372 0.00000 0.00000 -0.00030 -0.00030 -2.03402 D59 -2.08891 0.00000 0.00000 -0.00028 -0.00028 -2.08920 D60 2.03431 0.00000 0.00000 -0.00030 -0.00030 2.03401 D61 0.00029 0.00000 0.00000 -0.00029 -0.00029 -0.00001 D62 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00002 D63 -1.76592 0.00000 0.00000 0.00009 0.00009 -1.76582 D64 2.00965 0.00000 0.00000 0.00008 0.00008 2.00973 D65 1.76574 0.00000 0.00000 0.00004 0.00004 1.76578 D66 -0.00011 0.00000 0.00000 0.00008 0.00008 -0.00003 D67 -2.50774 0.00000 0.00000 0.00007 0.00007 -2.50766 D68 -2.00976 0.00000 0.00000 0.00001 0.00001 -2.00975 D69 2.50758 0.00000 0.00000 0.00005 0.00005 2.50763 D70 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D71 -1.91007 0.00000 0.00000 0.00002 0.00002 -1.91005 D72 0.09881 0.00000 0.00000 0.00006 0.00006 0.09888 D73 2.69570 0.00000 0.00000 0.00007 0.00007 2.69577 D74 1.91019 0.00000 0.00000 -0.00013 -0.00013 1.91005 D75 -0.09874 0.00000 0.00000 -0.00013 -0.00013 -0.09887 D76 -2.69560 0.00000 0.00000 -0.00013 -0.00013 -2.69573 D77 -2.24071 0.00000 0.00000 -0.00013 -0.00013 -2.24083 D78 1.92742 0.00000 0.00000 -0.00013 -0.00013 1.92729 D79 -0.15817 0.00000 0.00000 -0.00014 -0.00014 -0.15831 D80 2.24068 0.00000 0.00000 0.00015 0.00015 2.24083 D81 -1.92745 0.00000 0.00000 0.00016 0.00016 -1.92729 D82 0.15814 0.00000 0.00000 0.00016 0.00016 0.15830 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000402 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-6.206026D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0891 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5151 -DE/DX = 0.0 ! ! R6 R(2,15) 2.3156 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0891 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5151 -DE/DX = 0.0 ! ! R10 R(3,16) 2.3156 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0883 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0955 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0955 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0989 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3892 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0773 -DE/DX = 0.0 ! ! R19 R(15,22) 1.3929 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R21 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R22 R(17,20) 1.098 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0987 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4244 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4244 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4533 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.286 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7791 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.2239 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.2486 -DE/DX = 0.0 ! ! A6 A(1,2,15) 98.9698 -DE/DX = 0.0 ! ! A7 A(6,2,9) 115.5326 -DE/DX = 0.0 ! ! A8 A(6,2,15) 99.6505 -DE/DX = 0.0 ! ! A9 A(9,2,15) 93.7259 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.2217 -DE/DX = 0.0 ! ! A11 A(4,3,12) 120.2533 -DE/DX = 0.0 ! ! A12 A(4,3,16) 98.9717 -DE/DX = 0.0 ! ! A13 A(7,3,12) 115.5323 -DE/DX = 0.0 ! ! A14 A(7,3,16) 99.6513 -DE/DX = 0.0 ! ! A15 A(12,3,16) 93.7179 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4537 -DE/DX = 0.0 ! ! A17 A(1,4,8) 119.779 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.2859 -DE/DX = 0.0 ! ! A19 A(2,9,10) 109.4928 -DE/DX = 0.0 ! ! A20 A(2,9,11) 107.6828 -DE/DX = 0.0 ! ! A21 A(2,9,12) 112.7327 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6694 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.665 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2785 -DE/DX = 0.0 ! ! A25 A(3,12,9) 112.7288 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.4912 -DE/DX = 0.0 ! ! A27 A(3,12,14) 107.6875 -DE/DX = 0.0 ! ! A28 A(9,12,13) 111.6662 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.2783 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.6696 -DE/DX = 0.0 ! ! A31 A(2,15,16) 106.8153 -DE/DX = 0.0 ! ! A32 A(2,15,18) 88.4744 -DE/DX = 0.0 ! ! A33 A(2,15,22) 106.8865 -DE/DX = 0.0 ! ! A34 A(16,15,18) 127.111 -DE/DX = 0.0 ! ! A35 A(16,15,22) 108.9928 -DE/DX = 0.0 ! ! A36 A(18,15,22) 114.2799 -DE/DX = 0.0 ! ! A37 A(3,16,15) 106.8173 -DE/DX = 0.0 ! ! A38 A(3,16,19) 88.4746 -DE/DX = 0.0 ! ! A39 A(3,16,23) 106.8867 -DE/DX = 0.0 ! ! A40 A(15,16,19) 127.1126 -DE/DX = 0.0 ! ! A41 A(15,16,23) 108.9924 -DE/DX = 0.0 ! ! A42 A(19,16,23) 114.277 -DE/DX = 0.0 ! ! A43 A(20,17,21) 110.0602 -DE/DX = 0.0 ! ! A44 A(20,17,22) 109.7874 -DE/DX = 0.0 ! ! A45 A(20,17,23) 109.7876 -DE/DX = 0.0 ! ! A46 A(21,17,22) 109.8868 -DE/DX = 0.0 ! ! A47 A(21,17,23) 109.8863 -DE/DX = 0.0 ! ! A48 A(22,17,23) 107.391 -DE/DX = 0.0 ! ! A49 A(15,22,17) 106.8827 -DE/DX = 0.0 ! ! A50 A(16,23,17) 106.883 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -171.6787 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 34.4301 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -65.2533 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -5.5924 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -159.4836 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 100.833 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0042 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 166.1636 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1545 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0049 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -157.5769 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 87.994 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) -32.6227 -DE/DX = 0.0 ! ! D14 D(6,2,9,10) 47.6137 -DE/DX = 0.0 ! ! D15 D(6,2,9,11) -66.8154 -DE/DX = 0.0 ! ! D16 D(6,2,9,12) 172.5678 -DE/DX = 0.0 ! ! D17 D(15,2,9,10) -54.9357 -DE/DX = 0.0 ! ! D18 D(15,2,9,11) -169.3648 -DE/DX = 0.0 ! ! D19 D(15,2,9,12) 70.0184 -DE/DX = 0.0 ! ! D20 D(1,2,15,16) 56.5271 -DE/DX = 0.0 ! ! D21 D(1,2,15,18) -71.9708 -DE/DX = 0.0 ! ! D22 D(1,2,15,22) 173.0815 -DE/DX = 0.0 ! ! D23 D(6,2,15,16) 178.4113 -DE/DX = 0.0 ! ! D24 D(6,2,15,18) 49.9133 -DE/DX = 0.0 ! ! D25 D(6,2,15,22) -65.0344 -DE/DX = 0.0 ! ! D26 D(9,2,15,16) -64.8956 -DE/DX = 0.0 ! ! D27 D(9,2,15,18) 166.6064 -DE/DX = 0.0 ! ! D28 D(9,2,15,22) 51.6588 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 171.672 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) 5.5849 -DE/DX = 0.0 ! ! D31 D(12,3,4,1) -34.4313 -DE/DX = 0.0 ! ! D32 D(12,3,4,8) 159.4817 -DE/DX = 0.0 ! ! D33 D(16,3,4,1) 65.2451 -DE/DX = 0.0 ! ! D34 D(16,3,4,8) -100.842 -DE/DX = 0.0 ! ! D35 D(4,3,12,9) 32.6045 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 157.5561 -DE/DX = 0.0 ! ! D37 D(4,3,12,14) -88.0129 -DE/DX = 0.0 ! ! D38 D(7,3,12,9) -172.5812 -DE/DX = 0.0 ! ! D39 D(7,3,12,13) -47.6297 -DE/DX = 0.0 ! ! D40 D(7,3,12,14) 66.8014 -DE/DX = 0.0 ! ! D41 D(16,3,12,9) -70.035 -DE/DX = 0.0 ! ! D42 D(16,3,12,13) 54.9165 -DE/DX = 0.0 ! ! D43 D(16,3,12,14) 169.3476 -DE/DX = 0.0 ! ! D44 D(4,3,16,15) -56.5188 -DE/DX = 0.0 ! ! D45 D(4,3,16,19) 71.9814 -DE/DX = 0.0 ! ! D46 D(4,3,16,23) -173.0738 -DE/DX = 0.0 ! ! D47 D(7,3,16,15) -178.4014 -DE/DX = 0.0 ! ! D48 D(7,3,16,19) -49.9013 -DE/DX = 0.0 ! ! D49 D(7,3,16,23) 65.0435 -DE/DX = 0.0 ! ! D50 D(12,3,16,15) 64.9074 -DE/DX = 0.0 ! ! D51 D(12,3,16,19) -166.5924 -DE/DX = 0.0 ! ! D52 D(12,3,16,23) -51.6476 -DE/DX = 0.0 ! ! D53 D(2,9,12,3) 0.013 -DE/DX = 0.0 ! ! D54 D(2,9,12,13) -123.7437 -DE/DX = 0.0 ! ! D55 D(2,9,12,14) 119.7153 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) 123.774 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0173 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -116.5238 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) -119.6858 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 116.5574 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0164 -DE/DX = 0.0 ! ! D62 D(2,15,16,3) -0.0037 -DE/DX = 0.0 ! ! D63 D(2,15,16,19) -101.1795 -DE/DX = 0.0 ! ! D64 D(2,15,16,23) 115.1442 -DE/DX = 0.0 ! ! D65 D(18,15,16,3) 101.1694 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) -0.0064 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) -143.6827 -DE/DX = 0.0 ! ! D68 D(22,15,16,3) -115.1505 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) 143.6737 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) -0.0026 -DE/DX = 0.0 ! ! D71 D(2,15,22,17) -109.4391 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) 5.6617 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) 154.4522 -DE/DX = 0.0 ! ! D74 D(3,16,23,17) 109.4456 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) -5.6575 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) -154.4464 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -128.383 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 110.4329 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) -9.0623 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 128.3813 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -110.4348 -DE/DX = 0.0 ! ! D82 D(22,17,23,16) 9.0608 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560102 1.554593 -0.036855 2 6 0 -2.514706 2.177727 0.752575 3 6 0 -2.444970 -0.550053 0.706182 4 6 0 -1.524101 0.147506 -0.060750 5 1 0 -1.012785 2.122102 -0.787037 6 1 0 -2.645097 3.256349 0.677446 7 1 0 -2.520149 -1.630745 0.594262 8 1 0 -0.949073 -0.365497 -0.829234 9 6 0 -2.938950 1.558738 2.068814 10 1 0 -3.930334 1.933422 2.346290 11 1 0 -2.254611 1.925889 2.846268 12 6 0 -2.899311 0.001289 2.042282 13 1 0 -3.870190 -0.432573 2.305685 14 1 0 -2.196733 -0.356843 2.807578 15 6 0 -4.419020 1.477835 -0.363568 16 6 0 -4.383558 0.089259 -0.387121 17 6 0 -6.085029 0.717801 0.966237 18 1 0 -4.160239 2.148344 -1.166039 19 1 0 -4.091688 -0.539615 -1.211647 20 1 0 -7.162592 0.693816 0.756752 21 1 0 -5.911613 0.703850 2.051041 22 8 0 -5.509413 1.890593 0.398571 23 8 0 -5.450773 -0.404188 0.359697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386638 0.000000 3 C 2.400964 2.729065 0.000000 4 C 1.407751 2.400957 1.386641 0.000000 5 H 1.088299 2.151574 3.379537 2.165171 0.000000 6 H 2.140891 1.089070 3.811768 3.386218 2.468941 7 H 3.386204 3.811765 1.089070 2.140871 4.273639 8 H 2.165171 3.379544 2.151574 1.088300 2.488772 9 C 2.516959 1.515129 2.558863 2.920346 3.490470 10 H 3.382439 2.145603 3.326245 3.843605 4.285491 11 H 2.988746 2.124763 3.278185 3.485261 3.844676 12 C 2.920453 2.558934 1.515112 2.517007 4.007726 13 H 3.843544 3.326131 2.145568 3.382402 4.925044 14 H 3.485640 3.278443 2.124810 2.988998 4.524175 15 C 2.878549 2.315607 3.025486 3.200318 3.492398 16 C 3.200280 3.025427 2.315632 2.878611 3.956576 17 C 4.709711 3.863190 3.863302 4.709777 5.547404 18 H 2.896258 2.527790 3.705226 3.489160 3.170299 19 H 3.489236 3.705264 2.527816 2.896411 4.092025 20 H 5.723517 4.879021 4.879111 5.723578 6.499493 21 H 4.900890 3.923940 3.924096 4.900964 5.836493 22 O 3.987424 3.029196 3.929654 4.374019 4.656063 23 O 4.373945 3.929519 3.029220 3.987467 5.233820 6 7 8 9 10 6 H 0.000000 7 H 4.889399 0.000000 8 H 4.273681 2.468901 0.000000 9 C 2.214529 3.538714 4.007614 0.000000 10 H 2.487371 4.214441 4.925129 1.095547 0.000000 11 H 2.574178 4.218020 4.523736 1.098888 1.748738 12 C 3.538760 2.214511 3.490496 1.558179 2.211011 13 H 4.214281 2.487408 4.285457 2.211025 2.367107 14 H 4.218252 2.574140 3.844884 2.183142 2.909205 15 C 2.719122 3.766487 3.956672 2.848444 2.791004 16 C 3.766432 2.719158 3.492557 3.205912 3.328345 17 C 4.284945 4.285137 5.547548 3.438119 2.832841 18 H 2.630925 4.479963 4.091995 3.507628 3.526401 19 H 4.480026 2.630895 3.170581 4.061196 4.335996 20 H 5.194288 5.194446 6.499640 4.506523 3.809297 21 H 4.367167 4.367445 5.836634 3.093198 2.350423 22 O 3.185493 4.623182 5.233942 3.083362 2.507775 23 O 4.623020 3.185596 4.656217 3.617100 3.423844 11 12 13 14 15 11 H 0.000000 12 C 2.183144 0.000000 13 H 2.909410 1.095547 0.000000 14 H 2.283793 1.098887 1.748740 0.000000 15 C 3.897238 3.205903 3.328030 4.284947 0.000000 16 C 4.284907 2.848284 2.790530 3.897090 1.389228 17 C 4.434647 3.438031 2.832488 4.434438 2.263099 18 H 4.447416 4.061170 4.335681 5.091262 1.077269 19 H 5.091192 3.507476 3.525925 4.447295 2.212801 20 H 5.474702 4.506412 3.808918 5.474443 3.065451 21 H 3.936932 3.093160 2.350258 3.936719 2.942316 22 O 4.072616 3.617166 3.423629 4.672059 1.392903 23 O 4.672017 3.083093 2.507174 4.072241 2.264870 16 17 18 19 20 16 C 0.000000 17 C 2.263105 0.000000 18 H 2.212784 3.209029 0.000000 19 H 1.077271 3.209000 2.689219 0.000000 20 H 3.065447 1.097999 3.850571 3.850507 0.000000 21 H 2.942331 1.098666 3.937445 3.937444 1.800064 22 O 2.264876 1.424437 2.081996 3.241705 2.072093 23 O 1.392901 1.424440 3.241722 2.081964 2.072098 21 22 23 21 H 0.000000 22 O 2.073833 0.000000 23 O 2.073829 2.295859 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 -2.109629 -0.704067 -0.726565 2 6 0 -1.193973 -1.364535 0.078497 3 6 0 -1.194096 1.364530 0.078007 4 6 0 -2.109722 0.703683 -0.726782 5 1 0 -2.649201 -1.244734 -1.501765 6 1 0 -1.088499 -2.444716 -0.011825 7 1 0 -1.088727 2.444683 -0.012768 8 1 0 -2.649433 1.244038 -1.502104 9 6 0 -0.792352 -0.778796 1.416863 10 1 0 0.180972 -1.183256 1.715652 11 1 0 -1.507705 -1.141402 2.168090 12 6 0 -0.792244 0.779383 1.416545 13 1 0 0.181218 1.183851 1.714872 14 1 0 -1.507332 1.142392 2.167829 15 6 0 0.758518 -0.694761 -0.970892 16 6 0 0.758490 0.694468 -0.971077 17 6 0 2.404141 0.000061 0.418628 18 1 0 0.506197 -1.344858 -1.791999 19 1 0 0.506240 1.344361 -1.792369 20 1 0 3.487538 0.000077 0.240156 21 1 0 2.200048 0.000179 1.498171 22 8 0 1.815909 -1.147955 -0.185577 23 8 0 1.815827 1.147904 -0.185833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100542 1.0127334 0.9486737 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18642 -10.18037 -10.18019 -10.16937 Alpha occ. eigenvalues -- -10.16887 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64376 -0.61453 -0.60398 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31361 0.32661 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47796 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66308 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75189 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82847 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00793 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09919 1.11414 1.14920 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20406 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39832 1.42706 1.43215 Alpha virt. eigenvalues -- 1.43857 1.47572 1.49205 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63998 1.66108 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86000 1.87777 1.88533 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95824 1.97650 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00052 2.01936 2.04159 2.08889 Alpha virt. eigenvalues -- 2.12022 2.14082 2.16021 2.23011 2.25485 Alpha virt. eigenvalues -- 2.26202 2.27988 2.29194 2.30958 2.31852 Alpha virt. eigenvalues -- 2.37116 2.40150 2.43435 2.44808 2.45143 Alpha virt. eigenvalues -- 2.48407 2.52225 2.54538 2.59890 2.62738 Alpha virt. eigenvalues -- 2.64517 2.67568 2.69295 2.69440 2.73615 Alpha virt. eigenvalues -- 2.76592 2.80388 2.86685 2.87994 2.94455 Alpha virt. eigenvalues -- 3.10576 3.13115 4.00623 4.10576 4.12765 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37016 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906257 0.553398 -0.043945 0.509934 0.367130 -0.042414 2 C 0.553398 4.999289 -0.022710 -0.043948 -0.052124 0.361913 3 C -0.043945 -0.022710 4.999267 0.553412 0.006076 0.000137 4 C 0.509934 -0.043948 0.553412 4.906229 -0.051749 0.007378 5 H 0.367130 -0.052124 0.006076 -0.051749 0.624214 -0.007993 6 H -0.042414 0.361913 0.000137 0.007378 -0.007993 0.613625 7 H 0.007379 0.000137 0.361911 -0.042414 -0.000145 -0.000004 8 H -0.051751 0.006077 -0.052123 0.367129 -0.007408 -0.000145 9 C -0.023519 0.374476 -0.033029 -0.031227 0.005697 -0.051198 10 H 0.003493 -0.033812 0.001390 0.001073 -0.000199 -0.000668 11 H -0.005865 -0.039440 0.002383 0.001689 -0.000050 -0.000655 12 C -0.031228 -0.033020 0.374480 -0.023519 -0.000156 0.005214 13 H 0.001074 0.001388 -0.033819 0.003492 0.000017 -0.000156 14 H 0.001687 0.002385 -0.039432 -0.005860 -0.000001 -0.000112 15 C -0.016896 0.109663 -0.006325 -0.022831 0.000631 -0.008903 16 C -0.022837 -0.006323 0.109665 -0.016890 -0.000074 0.001100 17 C -0.000126 0.000260 0.000261 -0.000126 0.000000 -0.000038 18 H -0.004214 -0.018628 0.001041 0.002106 0.000298 -0.000380 19 H 0.002106 0.001041 -0.018627 -0.004214 0.000020 -0.000034 20 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 21 H -0.000062 0.000714 0.000714 -0.000062 0.000000 0.000009 22 O 0.000580 -0.010798 -0.000388 0.000474 -0.000014 0.000524 23 O 0.000474 -0.000389 -0.010796 0.000580 0.000001 -0.000011 7 8 9 10 11 12 1 C 0.007379 -0.051751 -0.023519 0.003493 -0.005865 -0.031228 2 C 0.000137 0.006077 0.374476 -0.033812 -0.039440 -0.033020 3 C 0.361911 -0.052123 -0.033029 0.001390 0.002383 0.374480 4 C -0.042414 0.367129 -0.031227 0.001073 0.001689 -0.023519 5 H -0.000145 -0.007408 0.005697 -0.000199 -0.000050 -0.000156 6 H -0.000004 -0.000145 -0.051198 -0.000668 -0.000655 0.005214 7 H 0.613635 -0.007994 0.005215 -0.000156 -0.000112 -0.051201 8 H -0.007994 0.624213 -0.000156 0.000017 -0.000001 0.005697 9 C 0.005215 -0.000156 5.060577 0.352752 0.375821 0.333675 10 H -0.000156 0.000017 0.352752 0.605942 -0.042567 -0.027675 11 H -0.000112 -0.000001 0.375821 -0.042567 0.602096 -0.034061 12 C -0.051201 0.005697 0.333675 -0.027675 -0.034061 5.060592 13 H -0.000665 -0.000199 -0.027672 -0.012411 0.004405 0.352742 14 H -0.000657 -0.000050 -0.034063 0.004404 -0.012448 0.375820 15 C 0.001099 -0.000074 -0.004122 -0.010501 0.002064 -0.014420 16 C -0.008903 0.000631 -0.014421 0.000553 0.000341 -0.004119 17 C -0.000038 0.000000 -0.000447 -0.000291 -0.000014 -0.000448 18 H -0.000034 0.000020 0.000461 0.000522 -0.000059 0.000286 19 H -0.000380 0.000297 0.000286 -0.000050 0.000003 0.000461 20 H 0.000000 0.000000 0.000065 0.000259 -0.000002 0.000065 21 H 0.000009 0.000000 0.000521 -0.001802 0.000088 0.000523 22 O -0.000011 0.000001 -0.004492 0.013071 0.000029 0.000320 23 O 0.000524 -0.000014 0.000321 0.000123 -0.000028 -0.004504 13 14 15 16 17 18 1 C 0.001074 0.001687 -0.016896 -0.022837 -0.000126 -0.004214 2 C 0.001388 0.002385 0.109663 -0.006323 0.000260 -0.018628 3 C -0.033819 -0.039432 -0.006325 0.109665 0.000261 0.001041 4 C 0.003492 -0.005860 -0.022831 -0.016890 -0.000126 0.002106 5 H 0.000017 -0.000001 0.000631 -0.000074 0.000000 0.000298 6 H -0.000156 -0.000112 -0.008903 0.001100 -0.000038 -0.000380 7 H -0.000665 -0.000657 0.001099 -0.008903 -0.000038 -0.000034 8 H -0.000199 -0.000050 -0.000074 0.000631 0.000000 0.000020 9 C -0.027672 -0.034063 -0.004122 -0.014421 -0.000447 0.000461 10 H -0.012411 0.004404 -0.010501 0.000553 -0.000291 0.000522 11 H 0.004405 -0.012448 0.002064 0.000341 -0.000014 -0.000059 12 C 0.352742 0.375820 -0.014420 -0.004119 -0.000448 0.000286 13 H 0.605939 -0.042569 0.000553 -0.010515 -0.000293 -0.000050 14 H -0.042569 0.602097 0.000341 0.002065 -0.000014 0.000003 15 C 0.000553 0.000341 4.923697 0.490217 -0.058175 0.381028 16 C -0.010515 0.002065 0.490217 4.923732 -0.058174 -0.042179 17 C -0.000293 -0.000014 -0.058175 -0.058174 4.669063 0.005649 18 H -0.000050 0.000003 0.381028 -0.042179 0.005649 0.540699 19 H 0.000523 -0.000059 -0.042177 0.381030 0.005649 -0.000192 20 H 0.000259 -0.000002 0.003983 0.003982 0.366222 0.000081 21 H -0.001805 0.000088 0.004886 0.004889 0.360624 -0.000394 22 O 0.000124 -0.000028 0.230649 -0.039175 0.255656 -0.036730 23 O 0.013089 0.000029 -0.039175 0.230642 0.255649 0.002500 19 20 21 22 23 1 C 0.002106 0.000006 -0.000062 0.000580 0.000474 2 C 0.001041 -0.000074 0.000714 -0.010798 -0.000389 3 C -0.018627 -0.000074 0.000714 -0.000388 -0.010796 4 C -0.004214 0.000006 -0.000062 0.000474 0.000580 5 H 0.000020 0.000000 0.000000 -0.000014 0.000001 6 H -0.000034 0.000000 0.000009 0.000524 -0.000011 7 H -0.000380 0.000000 0.000009 -0.000011 0.000524 8 H 0.000297 0.000000 0.000000 0.000001 -0.000014 9 C 0.000286 0.000065 0.000521 -0.004492 0.000321 10 H -0.000050 0.000259 -0.001802 0.013071 0.000123 11 H 0.000003 -0.000002 0.000088 0.000029 -0.000028 12 C 0.000461 0.000065 0.000523 0.000320 -0.004504 13 H 0.000523 0.000259 -0.001805 0.000124 0.013089 14 H -0.000059 -0.000002 0.000088 -0.000028 0.000029 15 C -0.042177 0.003983 0.004886 0.230649 -0.039175 16 C 0.381030 0.003982 0.004889 -0.039175 0.230642 17 C 0.005649 0.366222 0.360624 0.255656 0.255649 18 H -0.000192 0.000081 -0.000394 -0.036730 0.002500 19 H 0.540698 0.000081 -0.000394 0.002500 -0.036733 20 H 0.000081 0.618308 -0.072753 -0.035474 -0.035472 21 H -0.000394 -0.072753 0.665523 -0.050939 -0.050942 22 O 0.002500 -0.035474 -0.050939 8.190565 -0.042484 23 O -0.036733 -0.035472 -0.050942 -0.042484 8.190570 Mulliken charges: 1 1 C -0.110661 2 C -0.149474 3 C -0.149468 4 C -0.110662 5 H 0.115828 6 H 0.122809 7 H 0.122805 8 H 0.115829 9 C -0.285521 10 H 0.146530 11 H 0.146381 12 C -0.285525 13 H 0.146549 14 H 0.146375 15 C 0.074786 16 C 0.074764 17 C 0.199151 18 H 0.168165 19 H 0.168163 20 H 0.150533 21 H 0.140560 22 O -0.473960 23 O -0.473956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005166 2 C -0.026664 3 C -0.026663 4 C 0.005167 9 C 0.007391 12 C 0.007399 15 C 0.242951 16 C 0.242926 17 C 0.490244 22 O -0.473960 23 O -0.473956 Electronic spatial extent (au): = 1462.8867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2913 Y= 0.0000 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0617 YY= -66.2576 ZZ= -61.0979 XY= 0.0004 XZ= 2.5923 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5893 YY= -1.7852 ZZ= 3.3745 XY= 0.0004 XZ= 2.5923 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3346 YYY= -0.0024 ZZZ= -4.5899 XYY= -4.5853 XXY= 0.0018 XXZ= 2.3228 XZZ= 4.2927 YZZ= 0.0005 YYZ= -4.6297 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3600 YYYY= -454.0234 ZZZZ= -400.8105 XXXY= 0.0036 XXXZ= 25.2449 YYYX= 0.0003 YYYZ= 0.0008 ZZZX= -1.4206 ZZZY= -0.0018 XXYY= -270.3100 XXZZ= -230.4611 YYZZ= -137.0179 XXYZ= 0.0029 YYXZ= 2.4757 ZZXY= -0.0012 N-N= 6.505308321576D+02 E-N=-2.466030005071D+03 KE= 4.958564822544D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FTS|RB3LYP|6-31G(d)|C9H12O2|SJ1815|06-F eb-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-1.5601019744 ,1.5545928149,-0.036855158|C,-2.5147064135,2.17772674,0.7525754348|C,- 2.4449704997,-0.5500529655,0.7061819148|C,-1.52410105,0.147505581,-0.0 60750325|H,-1.0127848109,2.1221018211,-0.787036877|H,-2.6450972573,3.2 563492834,0.6774458014|H,-2.5201486739,-1.6307451323,0.5942618426|H,-0 .9490726635,-0.3654968179,-0.829233826|C,-2.9389502614,1.5587376447,2. 0688141172|H,-3.9303342216,1.9334218747,2.3462901151|H,-2.2546107949,1 .9258893325,2.8462676553|C,-2.899310867,0.0012889662,2.0422817477|H,-3 .87018983,-0.4325727748,2.3056853865|H,-2.196732737,-0.3568427763,2.80 757821|C,-4.4190203026,1.47783502,-0.3635676764|C,-4.3835576482,0.0892 589924,-0.3871206988|C,-6.0850286512,0.7178006614,0.9662373647|H,-4.16 02389403,2.148343504,-1.166038819|H,-4.0916877443,-0.5396145884,-1.211 6468614|H,-7.1625920852,0.6938160812,0.7567524409|H,-5.9116134915,0.70 38500708,2.0510409238|O,-5.5094127078,1.8905929484,0.3985705955|O,-5.4 507728337,-0.4041877013,0.3596965413||Version=EM64W-G09RevD.01|State=1 -A|HF=-500.488669|RMSD=4.158e-009|RMSF=7.189e-006|Dipole=-0.1117343,-0 .001125,-0.1017827|Quadrupole=-1.0698519,-1.3242237,2.3940755,0.041009 6,-2.0274943,-0.1148563|PG=C01 [X(C9H12O2)]||@ "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 49 minutes 1.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 12:28:47 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5601019744,1.5545928149,-0.036855158 C,0,-2.5147064135,2.17772674,0.7525754348 C,0,-2.4449704997,-0.5500529655,0.7061819148 C,0,-1.52410105,0.147505581,-0.060750325 H,0,-1.0127848109,2.1221018211,-0.787036877 H,0,-2.6450972573,3.2563492834,0.6774458014 H,0,-2.5201486739,-1.6307451323,0.5942618426 H,0,-0.9490726635,-0.3654968179,-0.829233826 C,0,-2.9389502614,1.5587376447,2.0688141172 H,0,-3.9303342216,1.9334218747,2.3462901151 H,0,-2.2546107949,1.9258893325,2.8462676553 C,0,-2.899310867,0.0012889662,2.0422817477 H,0,-3.87018983,-0.4325727748,2.3056853865 H,0,-2.196732737,-0.3568427763,2.80757821 C,0,-4.4190203026,1.47783502,-0.3635676764 C,0,-4.3835576482,0.0892589924,-0.3871206988 C,0,-6.0850286512,0.7178006614,0.9662373647 H,0,-4.1602389403,2.148343504,-1.166038819 H,0,-4.0916877443,-0.5396145884,-1.2116468614 H,0,-7.1625920852,0.6938160812,0.7567524409 H,0,-5.9116134915,0.7038500708,2.0510409238 O,0,-5.5094127078,1.8905929484,0.3985705955 O,0,-5.4507728337,-0.4041877013,0.3596965413 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0891 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5151 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.3156 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0891 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5151 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.3156 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0955 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3892 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0773 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0773 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.098 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0987 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4244 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4533 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.286 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7791 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 119.2239 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.2486 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 98.9698 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 115.5326 calculate D2E/DX2 analytically ! ! A8 A(6,2,15) 99.6505 calculate D2E/DX2 analytically ! ! A9 A(9,2,15) 93.7259 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.2217 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 120.2533 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 98.9717 calculate D2E/DX2 analytically ! ! A13 A(7,3,12) 115.5323 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 99.6513 calculate D2E/DX2 analytically ! ! A15 A(12,3,16) 93.7179 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4537 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 119.779 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 120.2859 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 109.4928 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 107.6828 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 112.7327 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6694 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.665 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2785 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 112.7288 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 109.4912 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 107.6875 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 111.6662 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.2783 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.6696 calculate D2E/DX2 analytically ! ! A31 A(2,15,16) 106.8153 calculate D2E/DX2 analytically ! ! A32 A(2,15,18) 88.4744 calculate D2E/DX2 analytically ! ! A33 A(2,15,22) 106.8865 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 127.111 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 108.9928 calculate D2E/DX2 analytically ! ! A36 A(18,15,22) 114.2799 calculate D2E/DX2 analytically ! ! A37 A(3,16,15) 106.8173 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 88.4746 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 106.8867 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 127.1126 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 108.9924 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 114.277 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 110.0602 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 109.7874 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 109.7876 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 109.8868 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 109.8863 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 107.391 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 106.8827 calculate D2E/DX2 analytically ! ! A50 A(16,23,17) 106.883 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -171.6787 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 34.4301 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -65.2533 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -5.5924 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -159.4836 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 100.833 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0042 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) 166.1636 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.1545 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.0049 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -157.5769 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 87.994 calculate D2E/DX2 analytically ! ! D13 D(1,2,9,12) -32.6227 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,10) 47.6137 calculate D2E/DX2 analytically ! ! D15 D(6,2,9,11) -66.8154 calculate D2E/DX2 analytically ! ! D16 D(6,2,9,12) 172.5678 calculate D2E/DX2 analytically ! ! D17 D(15,2,9,10) -54.9357 calculate D2E/DX2 analytically ! ! D18 D(15,2,9,11) -169.3648 calculate D2E/DX2 analytically ! ! D19 D(15,2,9,12) 70.0184 calculate D2E/DX2 analytically ! ! D20 D(1,2,15,16) 56.5271 calculate D2E/DX2 analytically ! ! D21 D(1,2,15,18) -71.9708 calculate D2E/DX2 analytically ! ! D22 D(1,2,15,22) 173.0815 calculate D2E/DX2 analytically ! ! D23 D(6,2,15,16) 178.4113 calculate D2E/DX2 analytically ! ! D24 D(6,2,15,18) 49.9133 calculate D2E/DX2 analytically ! ! D25 D(6,2,15,22) -65.0344 calculate D2E/DX2 analytically ! ! D26 D(9,2,15,16) -64.8956 calculate D2E/DX2 analytically ! ! D27 D(9,2,15,18) 166.6064 calculate D2E/DX2 analytically ! ! D28 D(9,2,15,22) 51.6588 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 171.672 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) 5.5849 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,1) -34.4313 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,8) 159.4817 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,1) 65.2451 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,8) -100.842 calculate D2E/DX2 analytically ! ! D35 D(4,3,12,9) 32.6045 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 157.5561 calculate D2E/DX2 analytically ! ! D37 D(4,3,12,14) -88.0129 calculate D2E/DX2 analytically ! ! D38 D(7,3,12,9) -172.5812 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,13) -47.6297 calculate D2E/DX2 analytically ! ! D40 D(7,3,12,14) 66.8014 calculate D2E/DX2 analytically ! ! D41 D(16,3,12,9) -70.035 calculate D2E/DX2 analytically ! ! D42 D(16,3,12,13) 54.9165 calculate D2E/DX2 analytically ! ! D43 D(16,3,12,14) 169.3476 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,15) -56.5188 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,19) 71.9814 calculate D2E/DX2 analytically ! ! D46 D(4,3,16,23) -173.0738 calculate D2E/DX2 analytically ! ! D47 D(7,3,16,15) -178.4014 calculate D2E/DX2 analytically ! ! D48 D(7,3,16,19) -49.9013 calculate D2E/DX2 analytically ! ! D49 D(7,3,16,23) 65.0435 calculate D2E/DX2 analytically ! ! D50 D(12,3,16,15) 64.9074 calculate D2E/DX2 analytically ! ! D51 D(12,3,16,19) -166.5924 calculate D2E/DX2 analytically ! ! D52 D(12,3,16,23) -51.6476 calculate D2E/DX2 analytically ! ! D53 D(2,9,12,3) 0.013 calculate D2E/DX2 analytically ! ! D54 D(2,9,12,13) -123.7437 calculate D2E/DX2 analytically ! ! D55 D(2,9,12,14) 119.7153 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) 123.774 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0173 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -116.5238 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) -119.6858 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 116.5574 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0164 calculate D2E/DX2 analytically ! ! D62 D(2,15,16,3) -0.0037 calculate D2E/DX2 analytically ! ! D63 D(2,15,16,19) -101.1795 calculate D2E/DX2 analytically ! ! D64 D(2,15,16,23) 115.1442 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,3) 101.1694 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) -0.0064 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,23) -143.6827 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,3) -115.1505 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,19) 143.6737 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) -0.0026 calculate D2E/DX2 analytically ! ! D71 D(2,15,22,17) -109.4391 calculate D2E/DX2 analytically ! ! D72 D(16,15,22,17) 5.6617 calculate D2E/DX2 analytically ! ! D73 D(18,15,22,17) 154.4522 calculate D2E/DX2 analytically ! ! D74 D(3,16,23,17) 109.4456 calculate D2E/DX2 analytically ! ! D75 D(15,16,23,17) -5.6575 calculate D2E/DX2 analytically ! ! D76 D(19,16,23,17) -154.4464 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,15) -128.383 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,15) 110.4329 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,15) -9.0623 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,16) 128.3813 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,16) -110.4348 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,16) 9.0608 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560102 1.554593 -0.036855 2 6 0 -2.514706 2.177727 0.752575 3 6 0 -2.444970 -0.550053 0.706182 4 6 0 -1.524101 0.147506 -0.060750 5 1 0 -1.012785 2.122102 -0.787037 6 1 0 -2.645097 3.256349 0.677446 7 1 0 -2.520149 -1.630745 0.594262 8 1 0 -0.949073 -0.365497 -0.829234 9 6 0 -2.938950 1.558738 2.068814 10 1 0 -3.930334 1.933422 2.346290 11 1 0 -2.254611 1.925889 2.846268 12 6 0 -2.899311 0.001289 2.042282 13 1 0 -3.870190 -0.432573 2.305685 14 1 0 -2.196733 -0.356843 2.807578 15 6 0 -4.419020 1.477835 -0.363568 16 6 0 -4.383558 0.089259 -0.387121 17 6 0 -6.085029 0.717801 0.966237 18 1 0 -4.160239 2.148344 -1.166039 19 1 0 -4.091688 -0.539615 -1.211647 20 1 0 -7.162592 0.693816 0.756752 21 1 0 -5.911613 0.703850 2.051041 22 8 0 -5.509413 1.890593 0.398571 23 8 0 -5.450773 -0.404188 0.359697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386638 0.000000 3 C 2.400964 2.729065 0.000000 4 C 1.407751 2.400957 1.386641 0.000000 5 H 1.088299 2.151574 3.379537 2.165171 0.000000 6 H 2.140891 1.089070 3.811768 3.386218 2.468941 7 H 3.386204 3.811765 1.089070 2.140871 4.273639 8 H 2.165171 3.379544 2.151574 1.088300 2.488772 9 C 2.516959 1.515129 2.558863 2.920346 3.490470 10 H 3.382439 2.145603 3.326245 3.843605 4.285491 11 H 2.988746 2.124763 3.278185 3.485261 3.844676 12 C 2.920453 2.558934 1.515112 2.517007 4.007726 13 H 3.843544 3.326131 2.145568 3.382402 4.925044 14 H 3.485640 3.278443 2.124810 2.988998 4.524175 15 C 2.878549 2.315607 3.025486 3.200318 3.492398 16 C 3.200280 3.025427 2.315632 2.878611 3.956576 17 C 4.709711 3.863190 3.863302 4.709777 5.547404 18 H 2.896258 2.527790 3.705226 3.489160 3.170299 19 H 3.489236 3.705264 2.527816 2.896411 4.092025 20 H 5.723517 4.879021 4.879111 5.723578 6.499493 21 H 4.900890 3.923940 3.924096 4.900964 5.836493 22 O 3.987424 3.029196 3.929654 4.374019 4.656063 23 O 4.373945 3.929519 3.029220 3.987467 5.233820 6 7 8 9 10 6 H 0.000000 7 H 4.889399 0.000000 8 H 4.273681 2.468901 0.000000 9 C 2.214529 3.538714 4.007614 0.000000 10 H 2.487371 4.214441 4.925129 1.095547 0.000000 11 H 2.574178 4.218020 4.523736 1.098888 1.748738 12 C 3.538760 2.214511 3.490496 1.558179 2.211011 13 H 4.214281 2.487408 4.285457 2.211025 2.367107 14 H 4.218252 2.574140 3.844884 2.183142 2.909205 15 C 2.719122 3.766487 3.956672 2.848444 2.791004 16 C 3.766432 2.719158 3.492557 3.205912 3.328345 17 C 4.284945 4.285137 5.547548 3.438119 2.832841 18 H 2.630925 4.479963 4.091995 3.507628 3.526401 19 H 4.480026 2.630895 3.170581 4.061196 4.335996 20 H 5.194288 5.194446 6.499640 4.506523 3.809297 21 H 4.367167 4.367445 5.836634 3.093198 2.350423 22 O 3.185493 4.623182 5.233942 3.083362 2.507775 23 O 4.623020 3.185596 4.656217 3.617100 3.423844 11 12 13 14 15 11 H 0.000000 12 C 2.183144 0.000000 13 H 2.909410 1.095547 0.000000 14 H 2.283793 1.098887 1.748740 0.000000 15 C 3.897238 3.205903 3.328030 4.284947 0.000000 16 C 4.284907 2.848284 2.790530 3.897090 1.389228 17 C 4.434647 3.438031 2.832488 4.434438 2.263099 18 H 4.447416 4.061170 4.335681 5.091262 1.077269 19 H 5.091192 3.507476 3.525925 4.447295 2.212801 20 H 5.474702 4.506412 3.808918 5.474443 3.065451 21 H 3.936932 3.093160 2.350258 3.936719 2.942316 22 O 4.072616 3.617166 3.423629 4.672059 1.392903 23 O 4.672017 3.083093 2.507174 4.072241 2.264870 16 17 18 19 20 16 C 0.000000 17 C 2.263105 0.000000 18 H 2.212784 3.209029 0.000000 19 H 1.077271 3.209000 2.689219 0.000000 20 H 3.065447 1.097999 3.850571 3.850507 0.000000 21 H 2.942331 1.098666 3.937445 3.937444 1.800064 22 O 2.264876 1.424437 2.081996 3.241705 2.072093 23 O 1.392901 1.424440 3.241722 2.081964 2.072098 21 22 23 21 H 0.000000 22 O 2.073833 0.000000 23 O 2.073829 2.295859 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 -2.109629 -0.704067 -0.726565 2 6 0 -1.193973 -1.364535 0.078497 3 6 0 -1.194096 1.364530 0.078007 4 6 0 -2.109722 0.703683 -0.726782 5 1 0 -2.649201 -1.244734 -1.501765 6 1 0 -1.088499 -2.444716 -0.011825 7 1 0 -1.088727 2.444683 -0.012768 8 1 0 -2.649433 1.244038 -1.502104 9 6 0 -0.792352 -0.778796 1.416863 10 1 0 0.180972 -1.183256 1.715652 11 1 0 -1.507705 -1.141402 2.168090 12 6 0 -0.792244 0.779383 1.416545 13 1 0 0.181218 1.183851 1.714872 14 1 0 -1.507332 1.142392 2.167829 15 6 0 0.758518 -0.694761 -0.970892 16 6 0 0.758490 0.694468 -0.971077 17 6 0 2.404141 0.000061 0.418628 18 1 0 0.506197 -1.344858 -1.791999 19 1 0 0.506240 1.344361 -1.792369 20 1 0 3.487538 0.000077 0.240156 21 1 0 2.200048 0.000179 1.498171 22 8 0 1.815909 -1.147955 -0.185577 23 8 0 1.815827 1.147904 -0.185833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100542 1.0127334 0.9486737 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5308321576 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\2ndproductb3lypts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.488668992 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.71D-13 9.42D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.45D-16 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 408 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18642 -10.18037 -10.18019 -10.16937 Alpha occ. eigenvalues -- -10.16887 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64376 -0.61453 -0.60398 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31361 0.32661 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47796 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66308 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75189 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82847 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00793 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09919 1.11414 1.14920 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20406 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39832 1.42706 1.43215 Alpha virt. eigenvalues -- 1.43857 1.47572 1.49205 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63998 1.66108 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86000 1.87777 1.88533 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95824 1.97650 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00052 2.01936 2.04159 2.08889 Alpha virt. eigenvalues -- 2.12022 2.14082 2.16021 2.23011 2.25485 Alpha virt. eigenvalues -- 2.26202 2.27988 2.29194 2.30958 2.31852 Alpha virt. eigenvalues -- 2.37116 2.40150 2.43435 2.44808 2.45143 Alpha virt. eigenvalues -- 2.48407 2.52225 2.54538 2.59890 2.62738 Alpha virt. eigenvalues -- 2.64517 2.67568 2.69295 2.69440 2.73615 Alpha virt. eigenvalues -- 2.76592 2.80388 2.86685 2.87994 2.94455 Alpha virt. eigenvalues -- 3.10576 3.13115 4.00623 4.10576 4.12765 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37016 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906257 0.553398 -0.043945 0.509934 0.367130 -0.042414 2 C 0.553398 4.999288 -0.022710 -0.043948 -0.052124 0.361913 3 C -0.043945 -0.022710 4.999267 0.553412 0.006076 0.000137 4 C 0.509934 -0.043948 0.553412 4.906229 -0.051750 0.007378 5 H 0.367130 -0.052124 0.006076 -0.051750 0.624214 -0.007993 6 H -0.042414 0.361913 0.000137 0.007378 -0.007993 0.613625 7 H 0.007379 0.000137 0.361911 -0.042414 -0.000145 -0.000004 8 H -0.051751 0.006077 -0.052123 0.367129 -0.007408 -0.000145 9 C -0.023519 0.374476 -0.033029 -0.031227 0.005697 -0.051198 10 H 0.003493 -0.033812 0.001390 0.001073 -0.000199 -0.000668 11 H -0.005865 -0.039440 0.002383 0.001689 -0.000050 -0.000655 12 C -0.031228 -0.033020 0.374480 -0.023519 -0.000156 0.005214 13 H 0.001074 0.001388 -0.033819 0.003492 0.000017 -0.000156 14 H 0.001687 0.002385 -0.039432 -0.005860 -0.000001 -0.000112 15 C -0.016896 0.109664 -0.006325 -0.022831 0.000631 -0.008903 16 C -0.022837 -0.006323 0.109665 -0.016890 -0.000074 0.001100 17 C -0.000126 0.000260 0.000261 -0.000126 0.000000 -0.000038 18 H -0.004214 -0.018628 0.001041 0.002106 0.000298 -0.000380 19 H 0.002106 0.001041 -0.018627 -0.004214 0.000020 -0.000034 20 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 21 H -0.000062 0.000714 0.000714 -0.000062 0.000000 0.000009 22 O 0.000580 -0.010798 -0.000388 0.000474 -0.000014 0.000524 23 O 0.000474 -0.000389 -0.010796 0.000580 0.000001 -0.000011 7 8 9 10 11 12 1 C 0.007379 -0.051751 -0.023519 0.003493 -0.005865 -0.031228 2 C 0.000137 0.006077 0.374476 -0.033812 -0.039440 -0.033020 3 C 0.361911 -0.052123 -0.033029 0.001390 0.002383 0.374480 4 C -0.042414 0.367129 -0.031227 0.001073 0.001689 -0.023519 5 H -0.000145 -0.007408 0.005697 -0.000199 -0.000050 -0.000156 6 H -0.000004 -0.000145 -0.051198 -0.000668 -0.000655 0.005214 7 H 0.613635 -0.007994 0.005215 -0.000156 -0.000112 -0.051201 8 H -0.007994 0.624213 -0.000156 0.000017 -0.000001 0.005697 9 C 0.005215 -0.000156 5.060577 0.352752 0.375821 0.333675 10 H -0.000156 0.000017 0.352752 0.605942 -0.042567 -0.027675 11 H -0.000112 -0.000001 0.375821 -0.042567 0.602096 -0.034061 12 C -0.051201 0.005697 0.333675 -0.027675 -0.034061 5.060592 13 H -0.000665 -0.000199 -0.027672 -0.012411 0.004405 0.352742 14 H -0.000657 -0.000050 -0.034063 0.004404 -0.012448 0.375820 15 C 0.001099 -0.000074 -0.004122 -0.010501 0.002064 -0.014420 16 C -0.008903 0.000631 -0.014421 0.000553 0.000341 -0.004119 17 C -0.000038 0.000000 -0.000447 -0.000291 -0.000014 -0.000448 18 H -0.000034 0.000020 0.000461 0.000522 -0.000059 0.000286 19 H -0.000380 0.000297 0.000286 -0.000050 0.000003 0.000461 20 H 0.000000 0.000000 0.000065 0.000259 -0.000002 0.000065 21 H 0.000009 0.000000 0.000521 -0.001802 0.000088 0.000523 22 O -0.000011 0.000001 -0.004492 0.013071 0.000029 0.000320 23 O 0.000524 -0.000014 0.000321 0.000123 -0.000028 -0.004504 13 14 15 16 17 18 1 C 0.001074 0.001687 -0.016896 -0.022837 -0.000126 -0.004214 2 C 0.001388 0.002385 0.109664 -0.006323 0.000260 -0.018628 3 C -0.033819 -0.039432 -0.006325 0.109665 0.000261 0.001041 4 C 0.003492 -0.005860 -0.022831 -0.016890 -0.000126 0.002106 5 H 0.000017 -0.000001 0.000631 -0.000074 0.000000 0.000298 6 H -0.000156 -0.000112 -0.008903 0.001100 -0.000038 -0.000380 7 H -0.000665 -0.000657 0.001099 -0.008903 -0.000038 -0.000034 8 H -0.000199 -0.000050 -0.000074 0.000631 0.000000 0.000020 9 C -0.027672 -0.034063 -0.004122 -0.014421 -0.000447 0.000461 10 H -0.012411 0.004404 -0.010501 0.000553 -0.000291 0.000522 11 H 0.004405 -0.012448 0.002064 0.000341 -0.000014 -0.000059 12 C 0.352742 0.375820 -0.014420 -0.004119 -0.000448 0.000286 13 H 0.605939 -0.042569 0.000553 -0.010515 -0.000293 -0.000050 14 H -0.042569 0.602097 0.000341 0.002065 -0.000014 0.000003 15 C 0.000553 0.000341 4.923697 0.490217 -0.058175 0.381028 16 C -0.010515 0.002065 0.490217 4.923732 -0.058174 -0.042179 17 C -0.000293 -0.000014 -0.058175 -0.058174 4.669063 0.005649 18 H -0.000050 0.000003 0.381028 -0.042179 0.005649 0.540699 19 H 0.000523 -0.000059 -0.042177 0.381030 0.005649 -0.000192 20 H 0.000259 -0.000002 0.003983 0.003982 0.366222 0.000081 21 H -0.001805 0.000088 0.004886 0.004889 0.360624 -0.000394 22 O 0.000124 -0.000028 0.230649 -0.039175 0.255656 -0.036730 23 O 0.013089 0.000029 -0.039175 0.230642 0.255649 0.002500 19 20 21 22 23 1 C 0.002106 0.000006 -0.000062 0.000580 0.000474 2 C 0.001041 -0.000074 0.000714 -0.010798 -0.000389 3 C -0.018627 -0.000074 0.000714 -0.000388 -0.010796 4 C -0.004214 0.000006 -0.000062 0.000474 0.000580 5 H 0.000020 0.000000 0.000000 -0.000014 0.000001 6 H -0.000034 0.000000 0.000009 0.000524 -0.000011 7 H -0.000380 0.000000 0.000009 -0.000011 0.000524 8 H 0.000297 0.000000 0.000000 0.000001 -0.000014 9 C 0.000286 0.000065 0.000521 -0.004492 0.000321 10 H -0.000050 0.000259 -0.001802 0.013071 0.000123 11 H 0.000003 -0.000002 0.000088 0.000029 -0.000028 12 C 0.000461 0.000065 0.000523 0.000320 -0.004504 13 H 0.000523 0.000259 -0.001805 0.000124 0.013089 14 H -0.000059 -0.000002 0.000088 -0.000028 0.000029 15 C -0.042177 0.003983 0.004886 0.230649 -0.039175 16 C 0.381030 0.003982 0.004889 -0.039175 0.230642 17 C 0.005649 0.366222 0.360624 0.255656 0.255649 18 H -0.000192 0.000081 -0.000394 -0.036730 0.002500 19 H 0.540698 0.000081 -0.000394 0.002500 -0.036733 20 H 0.000081 0.618308 -0.072753 -0.035474 -0.035472 21 H -0.000394 -0.072753 0.665523 -0.050939 -0.050942 22 O 0.002500 -0.035474 -0.050939 8.190565 -0.042484 23 O -0.036733 -0.035472 -0.050942 -0.042484 8.190570 Mulliken charges: 1 1 C -0.110662 2 C -0.149473 3 C -0.149468 4 C -0.110662 5 H 0.115828 6 H 0.122809 7 H 0.122805 8 H 0.115829 9 C -0.285521 10 H 0.146530 11 H 0.146381 12 C -0.285526 13 H 0.146549 14 H 0.146375 15 C 0.074786 16 C 0.074763 17 C 0.199151 18 H 0.168165 19 H 0.168163 20 H 0.150533 21 H 0.140560 22 O -0.473960 23 O -0.473956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005166 2 C -0.026664 3 C -0.026664 4 C 0.005167 9 C 0.007391 12 C 0.007399 15 C 0.242951 16 C 0.242926 17 C 0.490244 22 O -0.473960 23 O -0.473956 APT charges: 1 1 C -0.099202 2 C 0.123504 3 C 0.123507 4 C -0.099171 5 H 0.001915 6 H -0.027083 7 H -0.027096 8 H 0.001916 9 C 0.068944 10 H -0.021304 11 H -0.041897 12 C 0.068934 13 H -0.021282 14 H -0.041893 15 C 0.345775 16 C 0.345714 17 C 0.788440 18 H 0.008164 19 H 0.008161 20 H -0.078356 21 H -0.070689 22 O -0.678501 23 O -0.678501 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097287 2 C 0.096420 3 C 0.096412 4 C -0.097255 9 C 0.005743 12 C 0.005759 15 C 0.353939 16 C 0.353875 17 C 0.639395 22 O -0.678501 23 O -0.678501 Electronic spatial extent (au): = 1462.8867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2913 Y= 0.0000 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0617 YY= -66.2575 ZZ= -61.0979 XY= 0.0004 XZ= 2.5923 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5893 YY= -1.7852 ZZ= 3.3745 XY= 0.0004 XZ= 2.5923 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3346 YYY= -0.0024 ZZZ= -4.5899 XYY= -4.5853 XXY= 0.0018 XXZ= 2.3228 XZZ= 4.2927 YZZ= 0.0005 YYZ= -4.6297 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3600 YYYY= -454.0233 ZZZZ= -400.8105 XXXY= 0.0036 XXXZ= 25.2450 YYYX= 0.0003 YYYZ= 0.0008 ZZZX= -1.4206 ZZZY= -0.0018 XXYY= -270.3100 XXZZ= -230.4610 YYZZ= -137.0178 XXYZ= 0.0029 YYXZ= 2.4757 ZZXY= -0.0012 N-N= 6.505308321576D+02 E-N=-2.466030010634D+03 KE= 4.958564843624D+02 Exact polarizability: 121.190 0.001 96.578 6.401 -0.001 86.091 Approx polarizability: 204.018 0.001 180.120 8.210 -0.007 127.241 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 --- -528.8382 -6.3350 -0.0011 -0.0008 -0.0003 2.0861 Low frequencies --- 12.5924 98.5503 123.2776 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6038565 5.1132557 9.0100168 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 -- -528.8382 98.5458 123.2740 Red. masses -- 6.9483 4.2689 2.4721 Frc consts -- 1.1449 0.0244 0.0221 IR Inten -- 0.4128 0.0098 10.1023 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 2 6 0.33 0.08 -0.14 0.19 0.06 0.01 0.01 0.00 0.03 3 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 4 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 5 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 6 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.02 0.00 0.03 7 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 8 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 9 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 10 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 11 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 -0.06 0.01 0.02 12 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 13 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 14 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 -0.06 -0.01 0.02 15 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 16 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 17 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 18 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 19 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 20 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 21 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 22 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 23 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 4 5 6 A A A Frequencies -- 135.1414 173.0658 200.0874 Red. masses -- 4.5139 4.0373 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0263 0.4439 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 2 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 0.02 -0.01 3 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 0.02 0.01 4 6 -0.08 0.02 0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 5 1 0.16 0.05 -0.15 -0.15 0.00 0.13 -0.06 0.02 0.06 6 1 0.28 0.08 -0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 7 1 -0.28 0.08 0.22 0.04 0.00 -0.07 0.03 0.01 0.02 8 1 -0.16 0.05 0.15 -0.15 0.00 0.13 0.06 0.02 -0.06 9 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 0.16 -0.01 -0.05 10 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 11 1 -0.20 -0.04 -0.23 0.30 0.00 -0.02 0.42 -0.21 0.10 12 6 0.03 -0.01 0.05 0.21 0.00 -0.11 -0.16 -0.01 0.05 13 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 -0.31 0.16 0.31 14 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 -0.42 -0.21 -0.10 15 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 -0.01 -0.02 0.00 16 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 0.01 -0.02 0.00 17 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 18 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 -0.03 0.01 19 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 -0.03 -0.01 20 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 -0.05 0.00 21 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 0.05 0.00 22 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 -0.04 -0.01 0.05 23 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 0.04 -0.01 -0.05 7 8 9 A A A Frequencies -- 244.2624 278.3849 369.6720 Red. masses -- 6.9579 4.5423 3.0233 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2553 0.6301 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 3 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 4 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 5 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 6 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 7 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 8 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 9 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 10 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 11 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 12 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 13 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 14 1 -0.05 0.00 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 15 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 16 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 17 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 18 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 19 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 20 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 21 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 22 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 23 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 10 11 12 A A A Frequencies -- 507.8339 539.4795 592.9211 Red. masses -- 4.7183 4.0277 3.8950 Frc consts -- 0.7169 0.6907 0.8068 IR Inten -- 6.5656 0.8401 0.0386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.04 0.20 0.21 0.14 0.00 0.04 -0.06 -0.16 2 6 0.11 0.05 -0.02 0.02 0.03 0.14 -0.11 -0.03 -0.01 3 6 -0.11 0.05 0.02 -0.02 0.03 -0.14 0.10 -0.04 0.01 4 6 0.14 0.04 -0.20 -0.21 0.14 0.00 -0.04 -0.06 0.16 5 1 -0.31 -0.03 0.37 0.45 0.05 -0.11 0.18 0.04 -0.33 6 1 -0.03 0.03 -0.06 -0.01 0.05 -0.10 0.05 -0.02 0.02 7 1 0.03 0.03 0.06 0.01 0.05 0.10 -0.05 -0.02 -0.02 8 1 0.31 -0.03 -0.37 -0.45 0.05 0.11 -0.18 0.04 0.33 9 6 0.02 -0.11 0.05 0.03 -0.15 0.16 -0.01 0.06 -0.04 10 1 -0.02 -0.10 0.17 0.08 -0.09 0.12 0.05 0.08 -0.25 11 1 -0.10 -0.10 -0.06 0.09 -0.09 0.25 0.17 0.03 0.11 12 6 -0.02 -0.11 -0.05 -0.03 -0.15 -0.16 0.01 0.06 0.04 13 1 0.02 -0.10 -0.17 -0.08 -0.09 -0.12 -0.05 0.08 0.25 14 1 0.10 -0.10 0.06 -0.09 -0.09 -0.25 -0.17 0.03 -0.11 15 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 16 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 17 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 18 1 -0.13 0.03 0.12 -0.10 -0.05 0.11 -0.24 -0.04 0.23 19 1 0.13 0.03 -0.12 0.10 -0.05 -0.11 0.24 -0.04 -0.23 20 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 22 8 0.06 0.03 -0.06 0.01 -0.01 -0.01 0.05 0.03 -0.06 23 8 -0.06 0.03 0.06 -0.01 -0.01 0.01 -0.05 0.03 0.06 13 14 15 A A A Frequencies -- 595.6426 707.3950 745.7507 Red. masses -- 5.4316 1.2350 5.6444 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8937 31.6007 1.8727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 2 6 -0.02 0.31 0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 3 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 4 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 5 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 6 1 -0.04 0.30 0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 7 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 8 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 9 6 0.05 0.05 0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 10 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 11 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 12 6 0.05 -0.05 0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 13 1 0.09 0.04 -0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 14 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 15 6 0.05 -0.02 -0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 16 6 0.05 0.02 -0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 17 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 18 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 19 1 0.20 0.00 -0.14 -0.26 0.06 0.19 0.14 0.22 0.04 20 1 0.01 0.00 0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 21 1 0.02 0.00 0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 22 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 23 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.8934 811.9868 834.9150 Red. masses -- 1.2027 1.8122 1.4811 Frc consts -- 0.4343 0.7040 0.6083 IR Inten -- 8.7276 0.0033 19.2720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.10 -0.04 0.02 0.06 0.01 0.00 2 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 0.02 -0.02 -0.01 3 6 -0.02 0.05 0.00 0.02 0.06 -0.01 -0.02 -0.02 0.01 4 6 -0.03 0.00 0.03 0.10 -0.04 -0.02 -0.06 0.01 0.00 5 1 0.22 0.09 -0.21 0.15 0.00 -0.17 -0.14 -0.04 0.18 6 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 -0.17 -0.05 0.10 7 1 0.06 0.03 -0.08 -0.47 0.14 0.25 0.17 -0.05 -0.10 8 1 0.22 -0.09 -0.21 -0.15 0.00 0.17 0.14 -0.04 -0.18 9 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 0.02 0.01 -0.06 10 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 -0.03 -0.02 0.05 11 1 0.15 -0.12 0.15 0.06 -0.03 0.11 -0.07 -0.02 -0.15 12 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 -0.02 0.01 0.06 13 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 0.03 -0.01 -0.05 14 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 0.07 -0.02 0.15 15 6 -0.01 -0.02 0.00 0.08 0.07 0.02 0.08 0.06 0.05 16 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 -0.08 0.06 -0.05 17 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 18 1 0.36 0.21 -0.32 -0.18 -0.05 0.21 -0.36 -0.21 0.42 19 1 0.37 -0.21 -0.32 0.18 -0.05 -0.21 0.36 -0.21 -0.42 20 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 0.00 21 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 22 8 0.01 -0.03 0.00 0.04 -0.05 0.03 0.00 -0.01 -0.01 23 8 0.01 0.03 0.00 -0.04 -0.05 -0.03 0.00 -0.01 0.01 19 20 21 A A A Frequencies -- 840.1704 855.6451 875.8165 Red. masses -- 2.2467 1.4309 3.2618 Frc consts -- 0.9344 0.6172 1.4741 IR Inten -- 0.0201 0.2018 20.3498 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.05 -0.02 0.01 0.04 0.04 0.02 -0.03 2 6 0.03 0.08 0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 3 6 0.03 -0.08 0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 4 6 0.05 -0.01 0.05 -0.01 -0.01 0.04 -0.04 0.02 0.03 5 1 0.03 -0.02 0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 6 1 0.01 0.07 0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 7 1 0.01 -0.07 0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 8 1 0.03 0.02 0.09 0.26 0.01 -0.14 0.13 0.01 -0.10 9 6 -0.11 0.14 -0.10 0.05 0.06 -0.08 0.02 0.01 0.01 10 1 0.08 0.41 -0.35 -0.13 -0.18 0.17 0.01 0.04 0.05 11 1 0.21 -0.15 0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 12 6 -0.11 -0.14 -0.10 0.05 -0.06 -0.08 -0.02 0.01 -0.01 13 1 0.08 -0.41 -0.35 -0.13 0.18 0.17 -0.01 0.04 -0.05 14 1 0.21 0.15 0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 15 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 16 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 17 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 18 1 -0.04 -0.04 0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 19 1 -0.04 0.04 0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 20 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 23 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 22 23 24 A A A Frequencies -- 924.7962 948.6702 961.8613 Red. masses -- 2.2214 3.1666 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6126 48.4228 1.5862 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 2 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 3 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 4 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 5 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.24 -0.10 0.20 6 1 -0.05 0.11 0.25 0.06 -0.02 -0.08 0.50 0.07 -0.15 7 1 0.05 0.11 -0.25 -0.06 -0.02 0.08 0.50 -0.07 -0.15 8 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.24 0.10 0.20 9 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 10 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 11 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 12 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 13 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 14 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 15 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 16 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 17 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 18 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 19 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 20 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 21 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 22 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 23 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 25 26 27 A A A Frequencies -- 962.4948 1007.0592 1012.0820 Red. masses -- 1.7861 5.4122 1.7602 Frc consts -- 0.9749 3.2339 1.0623 IR Inten -- 12.9716 19.6683 7.3877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.12 0.00 0.01 0.03 -0.08 -0.06 -0.05 2 6 0.01 -0.10 -0.02 0.02 0.03 -0.04 0.05 0.09 -0.04 3 6 -0.01 -0.10 0.02 0.02 -0.03 -0.04 -0.05 0.09 0.04 4 6 0.03 0.04 -0.12 0.00 -0.01 0.03 0.08 -0.06 0.05 5 1 0.51 0.13 -0.33 0.09 0.01 -0.04 0.15 0.02 -0.27 6 1 -0.13 -0.11 -0.01 -0.23 0.00 0.02 -0.49 0.00 0.33 7 1 0.13 -0.11 0.01 -0.23 0.00 0.02 0.49 0.00 -0.34 8 1 -0.51 0.13 0.33 0.09 -0.01 -0.04 -0.15 0.02 0.27 9 6 0.02 0.04 -0.06 -0.01 -0.02 0.01 0.02 -0.03 0.08 10 1 -0.02 0.06 0.09 0.02 0.04 0.00 0.04 -0.01 0.05 11 1 -0.06 0.08 -0.12 0.04 -0.12 0.00 0.01 -0.05 0.06 12 6 -0.02 0.04 0.06 -0.01 0.02 0.01 -0.02 -0.03 -0.08 13 1 0.02 0.06 -0.09 0.02 -0.04 0.00 -0.04 -0.01 -0.05 14 1 0.06 0.08 0.12 0.04 0.12 0.00 -0.01 -0.05 -0.06 15 6 -0.01 0.01 0.01 0.21 0.06 0.18 0.02 0.02 -0.01 16 6 0.01 0.01 -0.01 0.21 -0.06 0.18 -0.02 0.02 0.01 17 6 0.00 0.03 0.00 -0.27 0.00 -0.27 0.00 0.02 0.00 18 1 -0.07 0.04 0.01 0.15 0.24 0.08 -0.08 -0.01 0.05 19 1 0.07 0.04 -0.01 0.15 -0.24 0.08 0.08 -0.01 -0.05 20 1 0.00 0.06 0.00 -0.27 0.00 -0.26 0.00 0.02 0.00 21 1 0.00 0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.05 0.16 -0.02 -0.01 -0.01 0.00 23 8 0.00 -0.02 0.00 -0.05 -0.16 -0.02 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1022.2159 1053.6310 1071.1317 Red. masses -- 2.7682 1.9942 2.0401 Frc consts -- 1.7042 1.3044 1.3791 IR Inten -- 5.1932 5.9477 96.9595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.11 -0.07 -0.03 -0.02 -0.06 -0.01 -0.03 0.00 2 6 0.05 -0.13 -0.02 -0.07 0.04 0.05 0.03 0.00 -0.04 3 6 0.05 0.13 -0.02 0.07 0.04 -0.05 0.03 0.00 -0.04 4 6 -0.11 0.11 -0.07 0.03 -0.02 0.06 -0.01 0.03 0.00 5 1 0.03 -0.07 -0.21 0.00 -0.01 -0.08 0.05 -0.08 -0.01 6 1 0.15 -0.17 0.33 0.13 0.07 -0.06 -0.14 -0.03 0.08 7 1 0.15 0.17 0.33 -0.13 0.07 0.06 -0.14 0.03 0.08 8 1 0.03 0.07 -0.21 0.00 -0.01 0.08 0.05 0.08 -0.01 9 6 0.03 0.15 0.06 0.17 -0.01 -0.01 0.01 0.01 0.02 10 1 0.05 0.32 0.23 -0.02 -0.13 0.44 0.03 0.10 0.06 11 1 0.03 0.17 0.06 -0.25 0.05 -0.38 0.00 -0.12 -0.05 12 6 0.03 -0.15 0.06 -0.17 -0.01 0.01 0.01 -0.01 0.02 13 1 0.05 -0.32 0.23 0.02 -0.13 -0.44 0.03 -0.10 0.06 14 1 0.03 -0.17 0.06 0.25 0.05 0.38 0.00 0.12 -0.05 15 6 0.01 -0.02 0.00 -0.03 -0.01 -0.03 0.04 0.11 0.03 16 6 0.01 0.02 0.00 0.03 -0.01 0.03 0.04 -0.11 0.03 17 6 -0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 0.13 18 1 -0.01 -0.13 0.09 -0.06 0.00 -0.03 -0.29 0.50 -0.16 19 1 -0.01 0.13 0.09 0.06 0.00 0.03 -0.29 -0.50 -0.16 20 1 -0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 0.11 21 1 -0.01 0.00 -0.02 0.00 0.05 0.00 0.09 0.00 0.11 22 8 0.01 0.00 0.01 0.02 0.01 0.01 -0.08 0.00 -0.06 23 8 0.01 0.00 0.01 -0.02 0.01 -0.01 -0.08 0.00 -0.06 31 32 33 A A A Frequencies -- 1095.2949 1111.4572 1158.1867 Red. masses -- 3.1549 1.7231 1.4830 Frc consts -- 2.2299 1.2542 1.1721 IR Inten -- 0.6399 0.6263 6.9895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.04 0.10 0.03 0.00 0.00 0.00 2 6 -0.02 0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 3 6 0.02 0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 4 6 0.02 -0.01 0.01 0.04 -0.10 0.03 0.00 0.00 0.00 5 1 0.01 -0.01 -0.02 -0.13 0.47 -0.10 -0.01 0.02 -0.01 6 1 0.04 0.03 -0.01 -0.10 0.03 -0.31 0.02 0.00 0.02 7 1 -0.04 0.03 0.01 -0.10 -0.03 -0.31 0.02 0.00 0.02 8 1 -0.01 -0.01 0.02 -0.13 -0.47 -0.10 -0.01 -0.02 -0.01 9 6 0.04 0.00 -0.01 0.02 0.11 0.05 0.00 0.00 0.00 10 1 -0.01 -0.05 0.09 0.01 0.16 0.12 -0.01 -0.03 -0.02 11 1 -0.05 0.01 -0.08 0.03 0.24 0.11 0.01 0.03 0.02 12 6 -0.04 0.00 0.01 0.02 -0.11 0.05 0.00 0.00 0.00 13 1 0.01 -0.05 -0.09 0.01 -0.16 0.12 -0.01 0.03 -0.02 14 1 0.05 0.01 0.08 0.03 -0.24 0.11 0.01 -0.03 0.02 15 6 0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 0.01 16 6 -0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 0.01 17 6 0.00 0.12 0.00 0.01 0.00 0.01 -0.12 0.00 0.14 18 1 0.58 0.12 -0.04 -0.03 0.03 0.00 0.02 -0.01 0.01 19 1 -0.58 0.12 0.04 -0.03 -0.03 0.00 0.02 0.01 0.01 20 1 0.00 -0.16 0.00 0.01 0.00 0.01 -0.27 0.00 -0.65 21 1 0.00 -0.19 0.00 0.01 0.00 0.01 0.61 0.00 0.29 22 8 -0.10 -0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 -0.05 23 8 0.10 -0.04 0.10 -0.01 0.00 0.00 0.02 0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5287 1184.7482 1206.1851 Red. masses -- 1.1409 1.1725 1.8406 Frc consts -- 0.9432 0.9696 1.5777 IR Inten -- 47.0052 0.0208 208.2714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.02 -0.03 0.02 0.00 -0.01 0.00 2 6 0.02 0.00 0.01 -0.04 0.04 -0.05 0.01 -0.01 0.00 3 6 0.02 0.00 0.01 0.04 0.04 0.05 0.01 0.01 0.00 4 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.02 0.00 0.01 0.00 5 1 -0.18 0.38 -0.16 0.16 -0.35 0.14 0.10 -0.23 0.09 6 1 0.19 -0.02 0.38 -0.29 0.05 -0.45 -0.10 0.00 -0.18 7 1 0.18 0.02 0.36 0.30 0.05 0.46 -0.10 0.00 -0.18 8 1 -0.17 -0.37 -0.15 -0.17 -0.37 -0.15 0.10 0.23 0.09 9 6 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.02 0.00 -0.01 10 1 -0.06 -0.29 -0.19 0.01 0.05 0.03 -0.02 -0.01 -0.02 11 1 0.02 0.02 0.05 0.01 0.10 0.05 0.07 0.27 0.20 12 6 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.01 13 1 -0.06 0.28 -0.19 -0.01 0.07 -0.04 -0.02 0.01 -0.02 14 1 0.02 -0.03 0.05 -0.01 0.10 -0.04 0.07 -0.27 0.20 15 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 16 6 0.03 0.01 0.01 0.00 0.00 0.00 0.06 0.05 0.05 17 6 0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 0.06 18 1 0.00 -0.03 0.05 0.00 0.00 0.00 0.31 -0.31 0.18 19 1 0.00 0.03 0.05 0.00 0.01 0.01 0.31 0.31 0.18 20 1 0.04 0.00 0.06 0.00 -0.02 0.00 0.09 0.00 0.09 21 1 -0.05 0.00 -0.01 0.00 0.02 0.00 -0.03 0.00 0.03 22 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 23 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 37 38 39 A A A Frequencies -- 1208.1149 1236.3054 1298.8988 Red. masses -- 1.0528 1.1804 1.0918 Frc consts -- 0.9053 1.0630 1.0853 IR Inten -- 0.0165 22.2684 3.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 5 1 0.00 -0.01 0.00 0.05 -0.14 0.05 -0.02 0.02 0.00 6 1 -0.01 0.00 -0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 7 1 0.01 0.00 0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 8 1 0.00 -0.01 0.00 0.05 0.14 0.05 0.02 0.02 0.00 9 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 -0.02 10 1 0.00 -0.01 0.00 -0.06 -0.22 -0.21 -0.07 -0.40 -0.14 11 1 0.00 0.01 0.00 0.10 0.41 0.33 0.04 0.51 0.21 12 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.02 13 1 0.00 -0.01 0.00 -0.06 0.22 -0.21 0.07 -0.40 0.14 14 1 0.00 0.01 0.00 0.10 -0.41 0.33 -0.04 0.51 -0.21 15 6 0.00 0.00 0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 16 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 17 6 0.00 -0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 18 1 0.02 -0.03 0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 19 1 -0.02 -0.03 -0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 20 1 0.00 0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 21 1 0.00 -0.70 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 22 8 -0.02 0.01 0.02 0.03 0.01 0.03 0.00 0.00 0.00 23 8 0.02 0.01 -0.02 0.03 -0.01 0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2753 1318.6824 1371.3518 Red. masses -- 1.2656 1.9472 1.3132 Frc consts -- 1.2743 1.9950 1.4551 IR Inten -- 0.0002 6.0247 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.05 0.05 -0.02 0.04 -0.02 2 6 0.00 0.00 0.00 -0.05 -0.02 -0.10 -0.02 0.01 -0.03 3 6 0.00 0.00 0.00 -0.05 0.02 -0.10 0.02 0.01 0.03 4 6 0.00 0.00 0.00 0.05 0.05 0.05 0.02 0.04 0.02 5 1 0.01 -0.01 0.00 0.09 -0.14 0.09 0.11 -0.24 0.09 6 1 0.00 0.00 0.00 0.02 -0.02 -0.02 0.17 0.01 0.28 7 1 0.00 0.00 0.00 0.02 0.02 -0.02 -0.17 0.01 -0.28 8 1 -0.01 -0.01 0.00 0.09 0.14 0.09 -0.11 -0.24 -0.09 9 6 0.00 0.00 0.01 0.01 0.12 0.08 -0.02 -0.08 -0.06 10 1 0.01 0.04 0.01 -0.09 -0.42 -0.34 0.06 0.36 0.27 11 1 -0.01 -0.05 -0.03 -0.07 -0.23 -0.17 0.08 0.24 0.18 12 6 0.00 0.00 -0.01 0.01 -0.12 0.08 0.02 -0.08 0.06 13 1 -0.01 0.04 -0.01 -0.09 0.42 -0.34 -0.06 0.36 -0.27 14 1 0.01 -0.05 0.03 -0.07 0.23 -0.17 -0.08 0.24 -0.18 15 6 -0.06 0.06 -0.05 -0.02 0.03 0.01 0.00 0.00 0.00 16 6 0.06 0.06 0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.38 -0.46 0.23 0.16 -0.08 0.04 0.00 0.00 0.00 19 1 -0.38 -0.46 -0.23 0.16 0.08 0.04 0.00 0.00 0.00 20 1 0.00 0.25 0.00 -0.01 0.00 -0.03 0.00 0.03 0.00 21 1 0.00 0.28 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 22 8 -0.01 -0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.01 -0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4318 1453.7912 1464.5452 Red. masses -- 1.5892 2.5653 1.3329 Frc consts -- 1.8443 3.1945 1.6844 IR Inten -- 2.7746 81.0051 4.2214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 2 6 -0.04 -0.04 -0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 3 6 0.04 -0.04 0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 0.01 0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 5 1 0.20 -0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 6 1 0.21 -0.05 0.30 0.04 0.03 0.27 0.01 0.00 0.00 7 1 -0.21 -0.05 -0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 8 1 -0.20 -0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 9 6 0.03 0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 10 1 -0.01 -0.24 -0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 11 1 -0.07 -0.16 -0.11 0.02 0.24 0.17 0.02 -0.02 0.01 12 6 -0.03 0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 13 1 0.01 -0.24 0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 14 1 0.07 -0.16 0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 15 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 16 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 17 6 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 18 1 -0.01 0.00 0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 19 1 0.01 0.00 -0.01 0.39 0.15 0.17 0.10 0.14 0.05 20 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 21 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 22 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 23 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 46 47 48 A A A Frequencies -- 1482.7960 1521.1395 1540.2702 Red. masses -- 1.9116 1.1016 1.2965 Frc consts -- 2.4764 1.5017 1.8123 IR Inten -- 17.0612 1.3334 6.2196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 -0.02 0.06 -0.02 2 6 0.09 0.00 0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 3 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 4 6 -0.02 0.11 -0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 5 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 6 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 7 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 8 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 9 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 10 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.34 11 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 12 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 13 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 -0.23 0.26 0.34 14 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 15 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 16 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 17 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 18 1 0.11 -0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 19 1 0.11 0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 20 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 21 1 0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 49 50 51 A A A Frequencies -- 1559.5367 1583.0477 1601.6119 Red. masses -- 2.9853 1.0960 3.6458 Frc consts -- 4.2779 1.6183 5.5101 IR Inten -- 8.0762 7.1269 1.9663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 0.16 2 6 0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 3 6 0.05 0.08 0.06 0.00 0.00 0.00 0.14 0.08 0.17 4 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 5 1 0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 6 1 0.06 -0.09 0.02 0.00 0.00 0.00 0.14 0.10 0.25 7 1 0.06 0.09 0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 8 1 0.15 0.21 0.10 0.00 0.00 0.00 0.09 0.45 0.04 9 6 0.01 0.01 0.03 0.00 0.01 0.00 0.02 0.00 0.03 10 1 0.14 0.07 -0.37 -0.03 -0.04 0.03 -0.04 -0.01 0.23 11 1 -0.28 0.09 -0.22 0.04 -0.03 0.03 0.11 -0.07 0.09 12 6 0.01 -0.01 0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 13 1 0.14 -0.07 -0.37 -0.03 0.04 0.03 0.04 -0.01 -0.23 14 1 -0.28 -0.09 -0.22 0.04 0.03 0.03 -0.11 -0.07 -0.09 15 6 0.00 0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 -0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 17 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 18 1 0.09 -0.06 0.14 0.00 0.00 0.01 0.02 0.00 -0.01 19 1 0.09 0.06 0.14 0.00 0.00 0.01 -0.02 0.00 0.01 20 1 0.00 0.00 0.04 0.09 0.00 0.68 0.00 0.00 0.00 21 1 0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4075 3020.9261 3036.3323 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8095 IR Inten -- 20.5758 106.6961 72.4742 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 10 1 0.12 -0.04 0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 11 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 12 6 -0.03 0.02 0.04 0.00 0.00 0.00 -0.02 0.02 0.04 13 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 14 1 0.46 -0.22 -0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2084 3069.1138 3087.3821 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.4786 7.6583 35.9184 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 7 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.06 0.02 -0.01 -0.06 0.02 0.00 10 1 0.06 -0.02 0.02 0.62 -0.25 0.18 0.60 -0.24 0.18 11 1 0.00 0.00 0.00 0.07 0.04 -0.08 0.12 0.07 -0.14 12 6 0.00 0.00 0.00 0.06 0.02 0.01 -0.06 -0.02 0.00 13 1 0.06 0.02 0.02 -0.62 -0.25 -0.18 0.60 0.24 0.18 14 1 0.00 0.00 0.00 -0.07 0.04 0.08 0.12 -0.07 -0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 21 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4934 3159.2570 3171.8847 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9124 5.7981 49.5635 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.03 2 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 5 1 -0.25 -0.25 -0.35 -0.15 -0.15 -0.21 0.25 0.25 0.36 6 1 -0.05 0.50 0.04 -0.07 0.63 0.06 -0.05 0.49 0.04 7 1 0.05 0.50 -0.04 -0.07 -0.63 0.06 0.05 0.49 -0.04 8 1 0.25 -0.25 0.35 -0.15 0.15 -0.21 -0.25 0.25 -0.36 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 11 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 14 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8072 3290.9058 3307.6441 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7657 0.0858 1.5884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 16 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 19 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 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 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.863881782.049631902.38341 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 0.00003 Z -0.01599 -0.00003 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91005 1.01273 0.94867 1 imaginary frequencies ignored. Zero-point vibrational energy 509186.8 (Joules/Mol) 121.69857 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.79 177.36 194.44 249.00 287.88 (Kelvin) 351.44 400.53 531.87 730.66 776.19 853.08 857.00 1017.78 1072.97 1126.41 1168.27 1201.26 1208.82 1231.08 1260.10 1330.57 1364.92 1383.90 1384.81 1448.93 1456.16 1470.74 1515.94 1541.12 1575.88 1599.14 1666.37 1704.27 1704.59 1735.43 1738.21 1778.77 1868.82 1880.88 1897.29 1973.07 2019.22 2091.68 2107.15 2133.41 2188.58 2216.10 2243.82 2277.65 2304.36 4341.37 4346.43 4368.60 4404.39 4415.76 4442.05 4537.17 4545.46 4563.63 4583.66 4734.87 4758.96 Zero-point correction= 0.193939 (Hartree/Particle) Thermal correction to Energy= 0.203259 Thermal correction to Enthalpy= 0.204203 Thermal correction to Gibbs Free Energy= 0.159504 Sum of electronic and zero-point Energies= -500.294730 Sum of electronic and thermal Energies= -500.285410 Sum of electronic and thermal Enthalpies= -500.284466 Sum of electronic and thermal Free Energies= -500.329165 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.547 36.599 94.077 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.559 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.048 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.713 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429817D-73 -73.366717 -168.933108 Total V=0 0.689998D+16 15.838848 36.470294 Vib (Bot) 0.910047D-87 -87.040936 -200.419162 Vib (Bot) 1 0.208314D+01 0.318719 0.733878 Vib (Bot) 2 0.165648D+01 0.219185 0.504693 Vib (Bot) 3 0.150655D+01 0.177985 0.409825 Vib (Bot) 4 0.116327D+01 0.065682 0.151237 Vib (Bot) 5 0.996508D+00 -0.001519 -0.003498 Vib (Bot) 6 0.801176D+00 -0.096272 -0.221674 Vib (Bot) 7 0.691220D+00 -0.160384 -0.369297 Vib (Bot) 8 0.492598D+00 -0.307507 -0.708061 Vib (Bot) 9 0.321379D+00 -0.492983 -1.135135 Vib (Bot) 10 0.293826D+00 -0.531910 -1.224769 Vib (Bot) 11 0.253669D+00 -0.595732 -1.371724 Vib (Bot) 12 0.251810D+00 -0.598928 -1.379082 Vib (V=0) 0.146093D+03 2.164628 4.984241 Vib (V=0) 1 0.264231D+01 0.421984 0.971653 Vib (V=0) 2 0.223029D+01 0.348362 0.802133 Vib (V=0) 3 0.208736D+01 0.319597 0.735899 Vib (V=0) 4 0.176618D+01 0.247034 0.568817 Vib (V=0) 5 0.161491D+01 0.208149 0.479280 Vib (V=0) 6 0.144440D+01 0.159686 0.367691 Vib (V=0) 7 0.135310D+01 0.131331 0.302401 Vib (V=0) 8 0.120189D+01 0.079866 0.183897 Vib (V=0) 9 0.109438D+01 0.039167 0.090185 Vib (V=0) 10 0.107994D+01 0.033401 0.076908 Vib (V=0) 11 0.106067D+01 0.025579 0.058898 Vib (V=0) 12 0.105983D+01 0.025236 0.058107 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640678D+06 5.806640 13.370283 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020604 0.000012917 0.000017437 2 6 0.000011680 -0.000021052 -0.000016378 3 6 0.000012946 0.000010786 -0.000018073 4 6 -0.000022513 -0.000010810 0.000016308 5 1 0.000001816 0.000000670 0.000002360 6 1 0.000001899 -0.000000727 -0.000002905 7 1 0.000002520 -0.000000568 -0.000001270 8 1 -0.000002017 -0.000000740 0.000000478 9 6 0.000002926 0.000006530 0.000002157 10 1 -0.000001193 0.000000270 -0.000001322 11 1 -0.000002255 0.000000102 0.000002206 12 6 0.000005191 0.000004614 -0.000001053 13 1 0.000000613 0.000000206 0.000000881 14 1 -0.000000455 -0.000001673 -0.000000357 15 6 0.000006639 -0.000004768 0.000006145 16 6 0.000001777 -0.000000425 -0.000000077 17 6 0.000001504 -0.000000065 -0.000000414 18 1 -0.000002677 0.000002181 0.000000020 19 1 0.000002568 0.000001139 -0.000000273 20 1 0.000000494 0.000000057 -0.000000958 21 1 0.000000315 0.000000404 -0.000000403 22 8 0.000001949 -0.000000683 -0.000002609 23 8 -0.000003120 0.000001635 -0.000001900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022513 RMS 0.000007183 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030573 RMS 0.000003731 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03310 0.00140 0.00192 0.00440 0.00509 Eigenvalues --- 0.01340 0.01410 0.01520 0.01601 0.02173 Eigenvalues --- 0.02189 0.02490 0.02589 0.02718 0.03042 Eigenvalues --- 0.03550 0.04088 0.04306 0.04529 0.04565 Eigenvalues --- 0.05005 0.05238 0.05338 0.05737 0.07384 Eigenvalues --- 0.07444 0.08426 0.08440 0.08602 0.09218 Eigenvalues --- 0.09972 0.10385 0.10455 0.11609 0.11768 Eigenvalues --- 0.11882 0.13227 0.14376 0.17822 0.19750 Eigenvalues --- 0.23562 0.25406 0.26596 0.27770 0.28778 Eigenvalues --- 0.32039 0.32181 0.32605 0.33119 0.33377 Eigenvalues --- 0.33728 0.34018 0.34829 0.35318 0.35374 Eigenvalues --- 0.35494 0.35712 0.38192 0.38202 0.40932 Eigenvalues --- 0.41617 0.42406 0.44467 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.57437 0.57435 0.16494 -0.16492 -0.13579 D73 D65 D63 D2 D31 1 0.13578 -0.12243 0.12243 -0.11630 0.11629 Angle between quadratic step and forces= 79.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010238 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62037 -0.00003 0.00000 -0.00007 -0.00007 2.62029 R2 2.66026 0.00000 0.00000 0.00001 0.00001 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R5 2.86318 0.00000 0.00000 -0.00001 -0.00001 2.86316 R6 4.37586 -0.00001 0.00000 0.00002 0.00002 4.37588 R7 2.62037 -0.00003 0.00000 -0.00008 -0.00008 2.62029 R8 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R9 2.86315 0.00000 0.00000 0.00002 0.00002 2.86316 R10 4.37591 0.00000 0.00000 0.00000 0.00000 4.37591 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R13 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R16 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R17 2.62526 0.00000 0.00000 -0.00001 -0.00001 2.62525 R18 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R19 2.63221 0.00000 0.00000 0.00000 0.00000 2.63220 R20 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R21 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R22 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R23 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R24 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 A1 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A2 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A4 2.08085 0.00000 0.00000 -0.00004 -0.00004 2.08081 A5 2.09873 0.00000 0.00000 0.00004 0.00004 2.09877 A6 1.72735 0.00000 0.00000 -0.00001 -0.00001 1.72734 A7 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A8 1.73923 0.00000 0.00000 0.00001 0.00001 1.73924 A9 1.63583 0.00000 0.00000 -0.00004 -0.00004 1.63579 A10 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A11 2.09882 0.00000 0.00000 -0.00004 -0.00004 2.09878 A12 1.72738 0.00000 0.00000 -0.00005 -0.00005 1.72733 A13 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A14 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A15 1.63569 0.00000 0.00000 0.00009 0.00009 1.63578 A16 2.06741 0.00000 0.00000 0.00001 0.00001 2.06741 A17 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A18 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A19 1.91101 0.00000 0.00000 -0.00001 -0.00001 1.91100 A20 1.87942 0.00000 0.00000 0.00005 0.00005 1.87947 A21 1.96756 -0.00001 0.00000 -0.00004 -0.00004 1.96752 A22 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A23 1.94892 0.00000 0.00000 0.00000 0.00000 1.94893 A24 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A25 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A26 1.91098 0.00000 0.00000 0.00001 0.00001 1.91100 A27 1.87950 0.00000 0.00000 -0.00003 -0.00003 1.87947 A28 1.94894 0.00000 0.00000 -0.00002 -0.00002 1.94893 A29 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A30 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A31 1.86428 0.00000 0.00000 0.00002 0.00002 1.86430 A32 1.54417 0.00000 0.00000 -0.00003 -0.00003 1.54414 A33 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A34 2.21851 0.00000 0.00000 0.00003 0.00003 2.21853 A35 1.90228 0.00000 0.00000 -0.00001 -0.00001 1.90228 A36 1.99456 0.00000 0.00000 -0.00004 -0.00004 1.99452 A37 1.86431 0.00000 0.00000 -0.00002 -0.00002 1.86429 A38 1.54417 0.00000 0.00000 -0.00004 -0.00004 1.54413 A39 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A40 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A41 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A42 1.99451 0.00000 0.00000 0.00001 0.00001 1.99452 A43 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A44 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A45 1.91616 0.00000 0.00000 0.00000 0.00000 1.91615 A46 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A47 1.91788 0.00000 0.00000 0.00001 0.00001 1.91789 A48 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A49 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A50 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 D1 -2.99636 0.00000 0.00000 0.00006 0.00006 -2.99630 D2 0.60092 0.00000 0.00000 0.00001 0.00001 0.60093 D3 -1.13888 0.00000 0.00000 0.00005 0.00005 -1.13883 D4 -0.09761 0.00000 0.00000 0.00007 0.00007 -0.09754 D5 -2.78351 0.00000 0.00000 0.00002 0.00002 -2.78350 D6 1.75987 0.00000 0.00000 0.00006 0.00006 1.75993 D7 0.00007 0.00000 0.00000 -0.00008 -0.00008 0.00000 D8 2.90010 0.00000 0.00000 -0.00008 -0.00008 2.90002 D9 -2.89994 0.00000 0.00000 -0.00008 -0.00008 -2.90002 D10 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D11 -2.75023 0.00000 0.00000 0.00019 0.00019 -2.75004 D12 1.53579 0.00000 0.00000 0.00018 0.00018 1.53597 D13 -0.56937 0.00000 0.00000 0.00016 0.00016 -0.56921 D14 0.83102 0.00000 0.00000 0.00016 0.00016 0.83117 D15 -1.16615 0.00000 0.00000 0.00015 0.00015 -1.16600 D16 3.01188 0.00000 0.00000 0.00012 0.00012 3.01200 D17 -0.95881 0.00000 0.00000 0.00017 0.00017 -0.95864 D18 -2.95597 0.00000 0.00000 0.00016 0.00016 -2.95582 D19 1.22205 0.00000 0.00000 0.00013 0.00013 1.22219 D20 0.98658 0.00000 0.00000 -0.00007 -0.00007 0.98652 D21 -1.25613 0.00000 0.00000 -0.00009 -0.00009 -1.25621 D22 3.02084 0.00000 0.00000 -0.00004 -0.00004 3.02080 D23 3.11386 0.00000 0.00000 -0.00011 -0.00011 3.11376 D24 0.87115 0.00000 0.00000 -0.00012 -0.00012 0.87103 D25 -1.13506 0.00000 0.00000 -0.00008 -0.00008 -1.13514 D26 -1.13264 0.00000 0.00000 -0.00010 -0.00010 -1.13274 D27 2.90783 0.00000 0.00000 -0.00012 -0.00012 2.90771 D28 0.90162 0.00000 0.00000 -0.00007 -0.00007 0.90154 D29 2.99624 0.00000 0.00000 0.00005 0.00005 2.99629 D30 0.09748 0.00000 0.00000 0.00006 0.00006 0.09753 D31 -0.60094 0.00000 0.00000 0.00002 0.00002 -0.60092 D32 2.78348 0.00000 0.00000 0.00002 0.00002 2.78350 D33 1.13874 0.00000 0.00000 0.00009 0.00009 1.13883 D34 -1.76002 0.00000 0.00000 0.00009 0.00009 -1.75993 D35 0.56906 0.00000 0.00000 0.00015 0.00015 0.56920 D36 2.74987 0.00000 0.00000 0.00016 0.00016 2.75003 D37 -1.53611 0.00000 0.00000 0.00013 0.00013 -1.53598 D38 -3.01211 0.00000 0.00000 0.00011 0.00011 -3.01200 D39 -0.83129 0.00000 0.00000 0.00012 0.00012 -0.83118 D40 1.16590 0.00000 0.00000 0.00010 0.00010 1.16600 D41 -1.22234 0.00000 0.00000 0.00015 0.00015 -1.22219 D42 0.95847 0.00000 0.00000 0.00016 0.00016 0.95864 D43 2.95567 0.00000 0.00000 0.00014 0.00014 2.95581 D44 -0.98644 0.00000 0.00000 -0.00008 -0.00008 -0.98652 D45 1.25631 0.00000 0.00000 -0.00010 -0.00010 1.25622 D46 -3.02071 0.00000 0.00000 -0.00009 -0.00009 -3.02080 D47 -3.11369 0.00000 0.00000 -0.00006 -0.00006 -3.11376 D48 -0.87094 0.00000 0.00000 -0.00008 -0.00008 -0.87102 D49 1.13522 0.00000 0.00000 -0.00008 -0.00008 1.13514 D50 1.13285 0.00000 0.00000 -0.00011 -0.00011 1.13274 D51 -2.90759 0.00000 0.00000 -0.00012 -0.00012 -2.90771 D52 -0.90142 0.00000 0.00000 -0.00012 -0.00012 -0.90154 D53 0.00023 0.00000 0.00000 -0.00022 -0.00022 0.00001 D54 -2.15974 0.00000 0.00000 -0.00025 -0.00025 -2.15998 D55 2.08943 0.00000 0.00000 -0.00024 -0.00024 2.08919 D56 2.16026 0.00000 0.00000 -0.00027 -0.00027 2.16000 D57 0.00030 0.00000 0.00000 -0.00029 -0.00029 0.00001 D58 -2.03372 0.00000 0.00000 -0.00028 -0.00028 -2.03400 D59 -2.08891 0.00000 0.00000 -0.00026 -0.00026 -2.08918 D60 2.03431 0.00000 0.00000 -0.00029 -0.00029 2.03402 D61 0.00029 0.00000 0.00000 -0.00028 -0.00028 0.00001 D62 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D63 -1.76592 0.00000 0.00000 0.00014 0.00014 -1.76578 D64 2.00965 0.00000 0.00000 0.00011 0.00011 2.00976 D65 1.76574 0.00000 0.00000 0.00005 0.00005 1.76579 D66 -0.00011 0.00000 0.00000 0.00012 0.00012 0.00001 D67 -2.50774 0.00000 0.00000 0.00009 0.00009 -2.50764 D68 -2.00976 0.00000 0.00000 0.00000 0.00000 -2.00976 D69 2.50758 0.00000 0.00000 0.00007 0.00007 2.50765 D70 -0.00005 0.00000 0.00000 0.00004 0.00004 0.00000 D71 -1.91007 0.00000 0.00000 0.00007 0.00007 -1.91001 D72 0.09881 0.00000 0.00000 0.00011 0.00011 0.09893 D73 2.69570 0.00000 0.00000 0.00009 0.00009 2.69579 D74 1.91019 0.00000 0.00000 -0.00018 -0.00018 1.91000 D75 -0.09874 0.00000 0.00000 -0.00018 -0.00018 -0.09893 D76 -2.69560 0.00000 0.00000 -0.00020 -0.00020 -2.69580 D77 -2.24071 0.00000 0.00000 -0.00021 -0.00021 -2.24092 D78 1.92742 0.00000 0.00000 -0.00022 -0.00022 1.92720 D79 -0.15817 0.00000 0.00000 -0.00022 -0.00022 -0.15839 D80 2.24068 0.00000 0.00000 0.00024 0.00024 2.24092 D81 -1.92745 0.00000 0.00000 0.00025 0.00025 -1.92720 D82 0.15814 0.00000 0.00000 0.00025 0.00025 0.15839 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000407 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-5.614467D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0891 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5151 -DE/DX = 0.0 ! ! R6 R(2,15) 2.3156 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0891 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5151 -DE/DX = 0.0 ! ! R10 R(3,16) 2.3156 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0883 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0955 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0955 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0989 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3892 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0773 -DE/DX = 0.0 ! ! R19 R(15,22) 1.3929 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R21 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R22 R(17,20) 1.098 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0987 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4244 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4244 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4533 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.286 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7791 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.2239 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.2486 -DE/DX = 0.0 ! ! A6 A(1,2,15) 98.9698 -DE/DX = 0.0 ! ! A7 A(6,2,9) 115.5326 -DE/DX = 0.0 ! ! A8 A(6,2,15) 99.6505 -DE/DX = 0.0 ! ! A9 A(9,2,15) 93.7259 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.2217 -DE/DX = 0.0 ! ! A11 A(4,3,12) 120.2533 -DE/DX = 0.0 ! ! A12 A(4,3,16) 98.9717 -DE/DX = 0.0 ! ! A13 A(7,3,12) 115.5323 -DE/DX = 0.0 ! ! A14 A(7,3,16) 99.6513 -DE/DX = 0.0 ! ! A15 A(12,3,16) 93.7179 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4537 -DE/DX = 0.0 ! ! A17 A(1,4,8) 119.779 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.2859 -DE/DX = 0.0 ! ! A19 A(2,9,10) 109.4928 -DE/DX = 0.0 ! ! A20 A(2,9,11) 107.6828 -DE/DX = 0.0 ! ! A21 A(2,9,12) 112.7327 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6694 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.665 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2785 -DE/DX = 0.0 ! ! A25 A(3,12,9) 112.7288 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.4912 -DE/DX = 0.0 ! ! A27 A(3,12,14) 107.6875 -DE/DX = 0.0 ! ! A28 A(9,12,13) 111.6662 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.2783 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.6696 -DE/DX = 0.0 ! ! A31 A(2,15,16) 106.8153 -DE/DX = 0.0 ! ! A32 A(2,15,18) 88.4744 -DE/DX = 0.0 ! ! A33 A(2,15,22) 106.8865 -DE/DX = 0.0 ! ! A34 A(16,15,18) 127.111 -DE/DX = 0.0 ! ! A35 A(16,15,22) 108.9928 -DE/DX = 0.0 ! ! A36 A(18,15,22) 114.2799 -DE/DX = 0.0 ! ! A37 A(3,16,15) 106.8173 -DE/DX = 0.0 ! ! A38 A(3,16,19) 88.4746 -DE/DX = 0.0 ! ! A39 A(3,16,23) 106.8867 -DE/DX = 0.0 ! ! A40 A(15,16,19) 127.1126 -DE/DX = 0.0 ! ! A41 A(15,16,23) 108.9924 -DE/DX = 0.0 ! ! A42 A(19,16,23) 114.277 -DE/DX = 0.0 ! ! A43 A(20,17,21) 110.0602 -DE/DX = 0.0 ! ! A44 A(20,17,22) 109.7874 -DE/DX = 0.0 ! ! A45 A(20,17,23) 109.7876 -DE/DX = 0.0 ! ! A46 A(21,17,22) 109.8868 -DE/DX = 0.0 ! ! A47 A(21,17,23) 109.8863 -DE/DX = 0.0 ! ! A48 A(22,17,23) 107.391 -DE/DX = 0.0 ! ! A49 A(15,22,17) 106.8827 -DE/DX = 0.0 ! ! A50 A(16,23,17) 106.883 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -171.6787 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 34.4301 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -65.2533 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -5.5924 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -159.4836 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 100.833 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0042 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 166.1636 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1545 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0049 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -157.5769 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 87.994 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) -32.6227 -DE/DX = 0.0 ! ! D14 D(6,2,9,10) 47.6137 -DE/DX = 0.0 ! ! D15 D(6,2,9,11) -66.8154 -DE/DX = 0.0 ! ! D16 D(6,2,9,12) 172.5678 -DE/DX = 0.0 ! ! D17 D(15,2,9,10) -54.9357 -DE/DX = 0.0 ! ! D18 D(15,2,9,11) -169.3648 -DE/DX = 0.0 ! ! D19 D(15,2,9,12) 70.0184 -DE/DX = 0.0 ! ! D20 D(1,2,15,16) 56.5271 -DE/DX = 0.0 ! ! D21 D(1,2,15,18) -71.9708 -DE/DX = 0.0 ! ! D22 D(1,2,15,22) 173.0815 -DE/DX = 0.0 ! ! D23 D(6,2,15,16) 178.4113 -DE/DX = 0.0 ! ! D24 D(6,2,15,18) 49.9133 -DE/DX = 0.0 ! ! D25 D(6,2,15,22) -65.0344 -DE/DX = 0.0 ! ! D26 D(9,2,15,16) -64.8956 -DE/DX = 0.0 ! ! D27 D(9,2,15,18) 166.6064 -DE/DX = 0.0 ! ! D28 D(9,2,15,22) 51.6588 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 171.672 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) 5.5849 -DE/DX = 0.0 ! ! D31 D(12,3,4,1) -34.4313 -DE/DX = 0.0 ! ! D32 D(12,3,4,8) 159.4817 -DE/DX = 0.0 ! ! D33 D(16,3,4,1) 65.2451 -DE/DX = 0.0 ! ! D34 D(16,3,4,8) -100.842 -DE/DX = 0.0 ! ! D35 D(4,3,12,9) 32.6045 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 157.5561 -DE/DX = 0.0 ! ! D37 D(4,3,12,14) -88.0129 -DE/DX = 0.0 ! ! D38 D(7,3,12,9) -172.5812 -DE/DX = 0.0 ! ! D39 D(7,3,12,13) -47.6297 -DE/DX = 0.0 ! ! D40 D(7,3,12,14) 66.8014 -DE/DX = 0.0 ! ! D41 D(16,3,12,9) -70.035 -DE/DX = 0.0 ! ! D42 D(16,3,12,13) 54.9165 -DE/DX = 0.0 ! ! D43 D(16,3,12,14) 169.3476 -DE/DX = 0.0 ! ! D44 D(4,3,16,15) -56.5188 -DE/DX = 0.0 ! ! D45 D(4,3,16,19) 71.9814 -DE/DX = 0.0 ! ! D46 D(4,3,16,23) -173.0738 -DE/DX = 0.0 ! ! D47 D(7,3,16,15) -178.4014 -DE/DX = 0.0 ! ! D48 D(7,3,16,19) -49.9013 -DE/DX = 0.0 ! ! D49 D(7,3,16,23) 65.0435 -DE/DX = 0.0 ! ! D50 D(12,3,16,15) 64.9074 -DE/DX = 0.0 ! ! D51 D(12,3,16,19) -166.5924 -DE/DX = 0.0 ! ! D52 D(12,3,16,23) -51.6476 -DE/DX = 0.0 ! ! D53 D(2,9,12,3) 0.013 -DE/DX = 0.0 ! ! D54 D(2,9,12,13) -123.7437 -DE/DX = 0.0 ! ! D55 D(2,9,12,14) 119.7153 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) 123.774 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0173 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -116.5238 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) -119.6858 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 116.5574 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0164 -DE/DX = 0.0 ! ! D62 D(2,15,16,3) -0.0037 -DE/DX = 0.0 ! ! D63 D(2,15,16,19) -101.1795 -DE/DX = 0.0 ! ! D64 D(2,15,16,23) 115.1442 -DE/DX = 0.0 ! ! D65 D(18,15,16,3) 101.1694 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) -0.0064 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) -143.6827 -DE/DX = 0.0 ! ! D68 D(22,15,16,3) -115.1505 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) 143.6737 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) -0.0026 -DE/DX = 0.0 ! ! D71 D(2,15,22,17) -109.4391 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) 5.6617 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) 154.4522 -DE/DX = 0.0 ! ! D74 D(3,16,23,17) 109.4456 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) -5.6575 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) -154.4464 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -128.383 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 110.4329 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) -9.0623 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 128.3813 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -110.4348 -DE/DX = 0.0 ! ! 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MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 0 hours 9 minutes 15.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 12:38:02 2018.