Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7552. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\endo\TS_B3 LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 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=1,24=100,25=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=3,28=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60015 0.70363 1.45266 C 0.9903 1.35662 0.29124 C 0.9907 -1.35673 0.29068 C 0.60038 -0.70432 1.45237 H 0.13824 1.24881 2.27049 H 0.13868 -1.24998 2.27 C 2.08095 0.77159 -0.57395 H 2.01855 1.1576 -1.60819 H 3.05441 1.13718 -0.18192 C 2.08109 -0.77098 -0.5744 H 2.0185 -1.15639 -1.60886 H 3.05469 -1.13664 -0.18281 H 0.83655 -2.43013 0.18841 H 0.83554 2.42994 0.18922 C -0.62239 -0.69954 -0.95593 H -0.2951 -1.41411 -1.68675 C -0.62248 0.69979 -0.95577 H -0.29528 1.41455 -1.68642 O -1.74908 -1.16426 -0.244 O -1.74922 1.16423 -0.24377 C -2.40392 -0.00011 0.32812 H -3.44947 -0.00014 -0.00439 H -2.2376 -0.00021 1.4133 Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5101 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1418 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5101 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.142 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5426 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1113 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0732 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3993 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4115 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4115 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.042 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8893 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1473 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.0027 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.1263 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.5398 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.5132 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 95.2473 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 98.0867 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 120.0043 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 120.1234 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.5316 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.5092 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 95.2422 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 98.1134 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0432 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1471 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.8886 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 111.0944 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.6431 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.8082 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.3413 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.4168 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.2087 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 112.8088 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 111.0927 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 107.6447 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.4163 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.2088 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 105.3411 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 87.8431 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.8663 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 101.922 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 131.7522 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 111.5726 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 109.2164 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.8595 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 87.855 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 101.9168 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 131.7515 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 109.218 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 111.5711 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 107.1303 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 107.1301 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4974 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0666 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7138 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0663 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.714 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3552 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -35.4388 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.0406 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 65.103 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 155.5313 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 0.0107 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -103.9269 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0013 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -169.1174 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 169.1131 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.003 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 158.3292 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -86.8201 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 33.7295 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -45.0689 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 69.7818 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -169.6687 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 56.489 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 171.3396 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -68.1108 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -57.2492 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 169.2759 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) 57.6766 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 63.9945 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -69.4804 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) 178.9204 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -179.2665 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 47.2585 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) -64.3407 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 35.4341 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -155.5342 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -169.0605 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -0.0288 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -65.0971 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 103.9346 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -33.7111 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -158.3093 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 86.8401 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 169.7015 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 45.1032 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -69.7474 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 68.1169 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -56.4813 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -171.3319 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -169.2632 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 57.2643 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) -57.6647 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 69.4941 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -63.9785 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) -178.9075 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -47.2443 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 179.2831 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) 64.3541 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) -0.0114 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 124.9559 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -119.6636 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -124.9809 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) -0.0136 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 115.3669 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 119.6383 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -115.3944 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) -0.014 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.0096 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 103.5756 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) -110.0126 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -103.5847 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0004 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 146.4123 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) 110.0019 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -146.413 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.0011 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,21) 108.4042 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -159.1821 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) -5.5279 calculate D2E/DX2 analytically ! ! D74 D(2,17,20,21) -108.393 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) 5.5297 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 159.1826 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) 8.7454 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 124.6463 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -108.231 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) -8.746 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -124.6471 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 108.2303 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 0.600153 0.703630 1.452662 2 6 0 0.990298 1.356621 0.291244 3 6 0 0.990702 -1.356728 0.290676 4 6 0 0.600377 -0.704315 1.452369 5 1 0 0.138243 1.248810 2.270493 6 1 0 0.138682 -1.249980 2.270000 7 6 0 2.080952 0.771585 -0.573954 8 1 0 2.018548 1.157596 -1.608194 9 1 0 3.054405 1.137181 -0.181915 10 6 0 2.081086 -0.770981 -0.574402 11 1 0 2.018503 -1.156394 -1.608857 12 1 0 3.054694 -1.136637 -0.182814 13 1 0 0.836547 -2.430125 0.188408 14 1 0 0.835540 2.429941 0.189220 15 6 0 -0.622390 -0.699539 -0.955930 16 1 0 -0.295098 -1.414110 -1.686749 17 6 0 -0.622479 0.699791 -0.955768 18 1 0 -0.295284 1.414554 -1.686423 19 8 0 -1.749083 -1.164260 -0.244000 20 8 0 -1.749219 1.164234 -0.243768 21 6 0 -2.403916 -0.000110 0.328115 22 1 0 -3.449471 -0.000135 -0.004389 23 1 0 -2.237595 -0.000211 1.413300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388345 0.000000 3 C 2.397460 2.713349 0.000000 4 C 1.407945 2.397438 1.388354 0.000000 5 H 1.086015 2.157556 3.381596 2.167393 0.000000 6 H 2.167392 3.381582 2.157558 1.086017 2.498790 7 C 2.510887 1.510086 2.542823 2.911420 3.477462 8 H 3.403934 2.169049 3.314212 3.852917 4.311390 9 H 2.980463 2.128984 3.271360 3.476240 3.811924 10 C 2.911465 2.542804 1.510098 2.510925 3.993447 11 H 3.852831 3.314036 2.169040 3.403904 4.936572 12 H 3.476512 3.271513 2.129013 2.980671 4.496083 13 H 3.387424 3.791261 1.089222 2.152160 4.284538 14 H 2.152172 1.089208 3.791204 3.387390 2.492587 15 C 3.043815 2.895514 2.141959 2.700942 3.845053 16 H 3.891298 3.638908 2.359403 3.340621 4.789435 17 C 2.700996 2.141848 2.895729 3.044013 3.359893 18 H 3.340820 2.359501 3.639050 3.891507 3.984043 19 O 3.447693 3.761055 2.798097 2.934140 3.963279 20 O 2.934209 2.797893 3.761389 3.448037 3.145024 21 C 3.283944 3.655512 3.655851 3.284148 3.434415 22 H 4.360933 4.651853 4.652155 4.361110 4.427939 23 H 2.923996 3.676860 3.677271 2.924273 2.817701 6 7 8 9 10 6 H 0.000000 7 C 3.993396 0.000000 8 H 4.936670 1.105690 0.000000 9 H 4.495761 1.111290 1.762864 0.000000 10 C 3.477499 1.542566 2.189074 2.177723 0.000000 11 H 4.311382 2.189070 2.313990 2.893051 1.105693 12 H 3.812121 2.177722 2.892890 2.273818 1.111287 13 H 2.492545 3.518620 4.182899 4.216836 2.209868 14 H 4.284516 2.209894 2.499813 2.594674 3.518580 15 C 3.359887 3.101317 3.293775 4.182279 2.731199 16 H 3.983838 3.414848 3.460173 4.471329 2.701330 17 C 3.845329 2.731204 2.758672 3.782808 3.101270 18 H 4.789713 2.701387 2.329370 3.682512 3.414716 19 O 3.145028 4.304130 4.631100 5.326723 3.864457 20 O 3.963790 3.864377 4.007215 4.804098 4.304139 21 C 3.434807 4.639319 4.964651 5.598824 4.639399 22 H 4.428295 5.612979 5.814788 6.604953 5.613037 23 H 2.818253 4.816087 5.346466 5.643017 4.816228 11 12 13 14 15 11 H 0.000000 12 H 1.762862 0.000000 13 H 2.499914 2.594435 0.000000 14 H 4.182617 4.217053 4.860066 0.000000 15 C 2.758504 3.782818 2.536323 3.637386 0.000000 16 H 2.329213 3.682379 2.414357 4.424289 1.073233 17 C 3.293438 4.182287 3.637894 2.535791 1.399330 18 H 3.459682 4.471216 4.424657 2.414086 2.260533 19 O 4.007194 4.804246 2.911164 4.448172 1.411470 20 O 4.630822 5.326847 4.448863 2.910408 2.291412 21 C 4.964539 5.599033 4.052788 4.051977 2.304736 22 H 5.814636 6.605122 4.930717 4.929916 3.063818 23 H 5.346453 5.643347 4.105507 4.104652 2.951474 16 17 18 19 20 16 H 0.000000 17 C 2.260551 0.000000 18 H 2.828664 1.073219 0.000000 19 O 2.063498 2.291405 3.293083 0.000000 20 O 3.293102 1.411451 2.063454 2.328494 0.000000 21 C 3.241325 2.304720 3.241291 1.453054 1.453057 22 H 3.844441 3.063805 3.844409 2.074589 2.074588 23 H 3.922080 2.951455 3.922042 2.083338 2.083343 21 22 23 21 C 0.000000 22 H 1.097153 0.000000 23 H 1.097857 1.865070 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 -0.600153 -0.703630 1.452662 2 6 0 -0.990298 -1.356621 0.291244 3 6 0 -0.990702 1.356728 0.290676 4 6 0 -0.600377 0.704315 1.452369 5 1 0 -0.138243 -1.248810 2.270493 6 1 0 -0.138682 1.249980 2.270000 7 6 0 -2.080952 -0.771585 -0.573954 8 1 0 -2.018548 -1.157596 -1.608194 9 1 0 -3.054405 -1.137181 -0.181915 10 6 0 -2.081086 0.770981 -0.574402 11 1 0 -2.018503 1.156394 -1.608857 12 1 0 -3.054694 1.136637 -0.182814 13 1 0 -0.836547 2.430125 0.188408 14 1 0 -0.835540 -2.429941 0.189220 15 6 0 0.622390 0.699539 -0.955930 16 1 0 0.295098 1.414110 -1.686749 17 6 0 0.622479 -0.699791 -0.955768 18 1 0 0.295284 -1.414554 -1.686423 19 8 0 1.749083 1.164260 -0.244000 20 8 0 1.749219 -1.164234 -0.243768 21 6 0 2.403916 0.000110 0.328115 22 1 0 3.449471 0.000135 -0.004389 23 1 0 2.237595 0.000211 1.413300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533878 1.0814919 0.9943378 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.134124859668 -1.329667895021 2.745133159286 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.134124859668 -1.329667895021 2.745133159286 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.134124859668 -1.329667895021 2.745133159286 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.134124859668 -1.329667895021 2.745133159286 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.871392024342 -2.563642074629 0.550371213483 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.871392024342 -2.563642074629 0.550371213483 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.871392024342 -2.563642074629 0.550371213483 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.871392024342 -2.563642074629 0.550371213483 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.872155629274 2.563844438287 0.549297849039 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.872155629274 2.563844438287 0.549297849039 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.872155629274 2.563844438287 0.549297849039 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.872155629274 2.563844438287 0.549297849039 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.134548239049 1.330962565132 2.744579469529 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.134548239049 1.330962565132 2.744579469529 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.134548239049 1.330962565132 2.744579469529 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.134548239049 1.330962565132 2.744579469529 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.261241430367 -2.359908761663 4.290609772270 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.261241430367 -2.359908761663 4.290609772270 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.262071163413 2.362120001905 4.289678137287 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.262071163413 2.362120001905 4.289678137287 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -3.932429423622 -1.458084319285 -1.084616057238 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -3.932429423622 -1.458084319285 -1.084616057238 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -3.932429423622 -1.458084319285 -1.084616057238 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -3.932429423622 -1.458084319285 -1.084616057238 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.814502931893 -2.187539389989 -3.039046412913 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -3.814502931893 -2.187539389989 -3.039046412913 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -5.771988975896 -2.148960690379 -0.343769713827 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -5.771988975896 -2.148960690379 -0.343769713827 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.932682735370 1.456942962608 -1.085462654545 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -3.932682735370 1.456942962608 -1.085462654545 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -3.932682735370 1.456942962608 -1.085462654545 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.932682735370 1.456942962608 -1.085462654545 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.814418026894 2.185267984250 -3.040299301340 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -3.814418026894 2.185267984250 -3.040299301340 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -5.772535237122 2.147932605631 -0.345468577621 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -5.772535237122 2.147932605631 -0.345468577621 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -1.580844958805 4.592270808986 0.356039336881 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -1.580844958805 4.592270808986 0.356039336881 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.578941725928 -4.591922918705 0.357573794501 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.578941725928 -4.591922918705 0.357573794501 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.176146515556 1.321937303231 -1.806446086573 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 1.176146515556 1.321937303231 -1.806446086573 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 1.176146515556 1.321937303231 -1.806446086573 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.176146515556 1.321937303231 -1.806446086573 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 0.557654229100 2.672280776968 -3.187493849282 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 0.557654229100 2.672280776968 -3.187493849282 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 1.176314781415 -1.322413166295 -1.806139950939 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 1.176314781415 -1.322413166295 -1.806139950939 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 1.176314781415 -1.322413166295 -1.806139950939 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 1.176314781415 -1.322413166295 -1.806139950939 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.558005880347 -2.673119504975 -3.186877798563 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.558005880347 -2.673119504975 -3.186877798563 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.305287694749 2.200132786033 -0.461093360788 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.305287694749 2.200132786033 -0.461093360788 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.305287694749 2.200132786033 -0.461093360788 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.305287694749 2.200132786033 -0.461093360788 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.305544831012 -2.200083176027 -0.460654944325 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.305544831012 -2.200083176027 -0.460654944325 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.305544831012 -2.200083176027 -0.460654944325 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.305544831012 -2.200083176027 -0.460654944325 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.542742794274 0.000208145980 0.620047305728 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.542742794274 0.000208145980 0.620047305728 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.542742794274 0.000208145980 0.620047305728 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.542742794274 0.000208145980 0.620047305728 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.518555401142 0.000255449083 -0.008294192361 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.518555401142 0.000255449083 -0.008294192361 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.228441654120 0.000398998783 2.670749759244 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.228441654120 0.000398998783 2.670749759244 0.1612777588D+00 0.1000000000D+01 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 658.6134825442 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= 9.75D-04 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=164757679. 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) = -500.485118882 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 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= 1.21D-01 1.18D-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= 2.15D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.88D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.79D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.71D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 391 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 -- -19.16390 -19.16390 -10.28645 -10.24268 -10.24214 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47368 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41045 -0.39915 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27335 -0.19884 Alpha occ. eigenvalues -- -0.18688 Alpha virt. eigenvalues -- 0.00593 0.01910 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13654 0.14144 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18605 0.19400 Alpha virt. eigenvalues -- 0.20106 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30903 0.31326 0.32776 0.36082 0.43473 Alpha virt. eigenvalues -- 0.46752 0.47746 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58341 0.60443 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72661 0.74491 0.77439 Alpha virt. eigenvalues -- 0.77590 0.80107 0.81625 0.83723 0.83794 Alpha virt. eigenvalues -- 0.84858 0.84877 0.86325 0.86489 0.88052 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89326 0.90782 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96255 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06448 1.08628 1.12204 1.14495 1.14721 Alpha virt. eigenvalues -- 1.19660 1.22469 1.23180 1.24550 1.29744 Alpha virt. eigenvalues -- 1.34490 1.37463 1.43127 1.44014 1.46357 Alpha virt. eigenvalues -- 1.47636 1.48046 1.54391 1.58079 1.63310 Alpha virt. eigenvalues -- 1.65283 1.65749 1.71053 1.72673 1.75630 Alpha virt. eigenvalues -- 1.76378 1.78710 1.85414 1.86717 1.89052 Alpha virt. eigenvalues -- 1.90427 1.93705 1.97113 1.98523 1.99433 Alpha virt. eigenvalues -- 2.01702 2.02783 2.02908 2.07053 2.09496 Alpha virt. eigenvalues -- 2.12023 2.15213 2.17244 2.19876 2.24159 Alpha virt. eigenvalues -- 2.24888 2.28818 2.29747 2.31932 2.32814 Alpha virt. eigenvalues -- 2.36715 2.40701 2.41054 2.44797 2.45853 Alpha virt. eigenvalues -- 2.46223 2.51507 2.54844 2.59471 2.63289 Alpha virt. eigenvalues -- 2.65854 2.68555 2.69546 2.70091 2.73518 Alpha virt. eigenvalues -- 2.75552 2.83977 2.85339 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12535 3.13298 4.01602 4.11849 4.15139 Alpha virt. eigenvalues -- 4.24722 4.28718 4.39001 4.42133 4.46475 Alpha virt. eigenvalues -- 4.52192 4.64573 4.89269 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16390 -19.16390 -10.28645 -10.24268 -10.24214 1 1 C 1S -0.00002 0.00001 -0.00006 -0.00014 -0.00016 2 2S -0.00008 0.00002 -0.00013 -0.00024 -0.00048 3 2PX -0.00004 0.00004 -0.00009 -0.00004 0.00000 4 2PY 0.00001 -0.00002 -0.00002 -0.00005 0.00004 5 2PZ 0.00002 -0.00003 -0.00001 0.00016 0.00016 6 3S 0.00089 -0.00023 0.00131 -0.00005 0.00142 7 3PX 0.00006 -0.00002 0.00006 0.00006 0.00032 8 3PY 0.00027 -0.00009 -0.00025 0.00030 0.00161 9 3PZ -0.00028 0.00011 -0.00036 -0.00015 0.00004 10 4XX -0.00006 0.00004 -0.00011 -0.00013 -0.00018 11 4YY -0.00004 0.00004 -0.00006 -0.00013 -0.00015 12 4ZZ -0.00003 0.00002 -0.00004 -0.00011 -0.00011 13 4XY 0.00002 0.00000 -0.00002 0.00006 0.00008 14 4XZ 0.00001 -0.00002 0.00002 -0.00006 -0.00005 15 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 16 2 C 1S 0.00001 -0.00001 0.00005 -0.00007 -0.00019 17 2S 0.00007 -0.00008 0.00017 -0.00048 -0.00101 18 2PX -0.00003 0.00006 0.00002 -0.00004 0.00003 19 2PY -0.00001 0.00000 0.00004 -0.00005 -0.00009 20 2PZ -0.00001 0.00002 0.00000 -0.00004 -0.00014 21 3S -0.00069 0.00065 -0.00123 0.00200 0.00438 22 3PX 0.00005 -0.00026 -0.00029 0.00110 0.00155 23 3PY -0.00030 0.00021 -0.00060 0.00031 0.00116 24 3PZ 0.00008 -0.00033 -0.00042 -0.00013 0.00011 25 4XX -0.00003 0.00003 0.00004 -0.00004 -0.00007 26 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 27 4ZZ 0.00000 0.00002 0.00005 -0.00011 -0.00018 28 4XY 0.00000 -0.00002 -0.00004 0.00010 0.00017 29 4XZ -0.00001 0.00000 -0.00003 -0.00010 -0.00014 30 4YZ 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 31 3 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 32 2S -0.00010 -0.00003 0.00017 -0.00048 0.00101 33 2PX 0.00006 0.00004 0.00002 -0.00004 -0.00003 34 2PY -0.00001 0.00001 -0.00004 0.00005 -0.00009 35 2PZ 0.00002 0.00001 0.00000 -0.00005 0.00014 36 3S 0.00094 0.00015 -0.00123 0.00202 -0.00437 37 3PX -0.00018 -0.00019 -0.00029 0.00111 -0.00154 38 3PY -0.00037 -0.00001 0.00060 -0.00031 0.00116 39 3PZ -0.00025 -0.00023 -0.00042 -0.00013 -0.00011 40 4XX 0.00004 0.00001 0.00004 -0.00004 0.00007 41 4YY 0.00001 0.00000 0.00004 -0.00019 0.00026 42 4ZZ 0.00001 0.00001 0.00005 -0.00011 0.00018 43 4XY 0.00001 0.00002 0.00004 -0.00010 0.00017 44 4XZ 0.00001 0.00000 -0.00003 -0.00010 0.00014 45 4YZ 0.00002 0.00002 0.00001 0.00001 -0.00004 46 4 C 1S 0.00003 0.00000 -0.00006 -0.00014 0.00016 47 2S 0.00008 -0.00003 -0.00013 -0.00024 0.00048 48 2PX 0.00006 0.00001 -0.00009 -0.00004 0.00000 49 2PY 0.00002 0.00002 0.00002 0.00005 0.00004 50 2PZ -0.00003 -0.00001 -0.00001 0.00016 -0.00016 51 3S -0.00087 0.00031 0.00131 -0.00004 -0.00143 52 3PX -0.00006 0.00002 0.00006 0.00006 -0.00032 53 3PY 0.00027 -0.00007 0.00025 -0.00031 0.00161 54 3PZ 0.00029 -0.00007 -0.00036 -0.00015 -0.00004 55 4XX 0.00008 0.00000 -0.00011 -0.00013 0.00018 56 4YY 0.00006 0.00001 -0.00006 -0.00013 0.00015 57 4ZZ 0.00004 0.00000 -0.00004 -0.00011 0.00011 58 4XY 0.00001 -0.00001 0.00002 -0.00006 0.00008 59 4XZ -0.00002 -0.00001 0.00002 -0.00006 0.00005 60 4YZ -0.00001 0.00000 -0.00001 -0.00004 -0.00003 61 5 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 62 2S 0.00003 -0.00002 -0.00023 -0.00002 0.00006 63 6 H 1S 0.00003 0.00000 -0.00003 0.00008 0.00000 64 2S -0.00003 0.00000 -0.00023 -0.00002 -0.00006 65 7 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00004 66 2S -0.00009 0.00011 -0.00005 -0.00012 -0.00011 67 2PX -0.00001 0.00000 -0.00001 -0.00014 -0.00013 68 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 69 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 70 3S 0.00070 -0.00073 0.00014 0.00028 -0.00031 71 3PX 0.00037 -0.00035 0.00023 0.00036 0.00039 72 3PY 0.00015 0.00004 0.00017 -0.00004 -0.00019 73 3PZ 0.00007 -0.00010 0.00008 -0.00035 -0.00053 74 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 75 4YY -0.00001 0.00003 -0.00003 -0.00006 -0.00005 76 4ZZ -0.00001 0.00002 -0.00001 -0.00003 -0.00003 77 4XY 0.00000 0.00001 0.00001 -0.00003 0.00001 78 4XZ 0.00001 -0.00002 0.00002 -0.00002 -0.00001 79 4YZ 0.00000 0.00001 0.00001 -0.00002 -0.00006 80 8 H 1S -0.00005 0.00005 -0.00002 -0.00005 -0.00005 81 2S 0.00002 -0.00002 0.00006 -0.00037 -0.00027 82 9 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 83 2S 0.00008 -0.00006 0.00008 0.00039 0.00043 84 10 C 1S 0.00003 0.00001 -0.00002 -0.00007 0.00004 85 2S 0.00013 0.00004 -0.00005 -0.00012 0.00011 86 2PX 0.00001 0.00000 -0.00001 -0.00014 0.00013 87 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 88 2PZ -0.00002 -0.00001 0.00002 0.00007 0.00000 89 3S -0.00098 -0.00021 0.00014 0.00028 0.00031 90 3PX -0.00051 -0.00008 0.00023 0.00037 -0.00039 91 3PY 0.00010 -0.00011 -0.00017 0.00004 -0.00019 92 3PZ -0.00011 -0.00005 0.00008 -0.00035 0.00053 93 4XX 0.00001 0.00000 0.00000 -0.00004 0.00002 94 4YY 0.00002 0.00002 -0.00003 -0.00006 0.00005 95 4ZZ 0.00002 0.00001 -0.00001 -0.00003 0.00003 96 4XY 0.00000 -0.00001 -0.00001 0.00003 0.00001 97 4XZ -0.00002 -0.00001 0.00002 -0.00002 0.00001 98 4YZ -0.00001 0.00000 -0.00001 0.00002 -0.00006 99 11 H 1S 0.00007 0.00002 -0.00002 -0.00005 0.00005 100 2S -0.00003 0.00000 0.00006 -0.00037 0.00027 101 12 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 102 2S -0.00010 0.00000 0.00008 0.00039 -0.00042 103 13 H 1S 0.00001 0.00001 0.00001 -0.00010 0.00014 104 2S 0.00004 -0.00001 -0.00016 -0.00016 0.00019 105 14 H 1S -0.00001 0.00002 0.00001 -0.00010 -0.00014 106 2S -0.00004 0.00002 -0.00016 -0.00016 -0.00019 107 15 C 1S 0.00001 0.00000 -0.00015 0.70349 -0.70103 108 2S 0.00018 0.00018 -0.00042 0.03477 -0.03575 109 2PX 0.00026 0.00009 0.00001 0.00032 -0.00027 110 2PY 0.00013 0.00009 0.00014 0.00022 0.00013 111 2PZ 0.00016 0.00005 0.00000 0.00053 -0.00063 112 3S -0.00192 -0.00085 0.00097 -0.00810 0.02100 113 3PX -0.00120 -0.00012 0.00072 0.00015 0.00040 114 3PY -0.00064 -0.00037 -0.00052 -0.00077 -0.00507 115 3PZ -0.00082 0.00000 0.00075 -0.00104 0.00366 116 4XX 0.00014 0.00003 0.00007 -0.00635 0.00604 117 4YY 0.00013 -0.00005 -0.00004 -0.00638 0.00571 118 4ZZ 0.00006 0.00000 -0.00006 -0.00634 0.00599 119 4XY 0.00007 0.00006 -0.00004 0.00007 0.00005 120 4XZ 0.00007 0.00002 0.00015 0.00017 -0.00015 121 4YZ 0.00005 0.00006 0.00001 -0.00011 0.00003 122 16 H 1S 0.00007 0.00010 0.00006 -0.00022 0.00011 123 2S 0.00002 0.00015 0.00034 0.00161 -0.00052 124 17 C 1S -0.00001 0.00000 -0.00015 0.70067 0.70385 125 2S -0.00005 0.00025 -0.00042 0.03463 0.03589 126 2PX -0.00017 0.00022 0.00001 0.00032 0.00027 127 2PY 0.00005 -0.00015 -0.00014 -0.00022 0.00013 128 2PZ -0.00011 0.00014 0.00000 0.00053 0.00063 129 3S 0.00110 -0.00178 0.00097 -0.00802 -0.02103 130 3PX 0.00093 -0.00078 0.00072 0.00015 -0.00040 131 3PY -0.00032 0.00066 0.00052 0.00079 -0.00507 132 3PZ 0.00068 -0.00047 0.00075 -0.00103 -0.00367 133 4XX -0.00010 0.00010 0.00007 -0.00632 -0.00607 134 4YY -0.00014 0.00003 -0.00004 -0.00636 -0.00574 135 4ZZ -0.00005 0.00003 -0.00006 -0.00632 -0.00602 136 4XY 0.00003 -0.00009 0.00004 -0.00007 0.00005 137 4XZ -0.00005 0.00006 0.00015 0.00017 0.00015 138 4YZ 0.00001 -0.00007 -0.00001 0.00011 0.00003 139 18 H 1S 0.00001 0.00012 0.00006 -0.00022 -0.00011 140 2S 0.00006 0.00014 0.00034 0.00161 0.00052 141 19 O 1S 0.87796 0.46333 -0.00008 -0.00004 0.00015 142 2S 0.02273 0.01206 -0.00008 0.00002 0.00046 143 2PX -0.00022 -0.00011 -0.00008 0.00008 -0.00005 144 2PY -0.00077 -0.00039 0.00000 -0.00003 -0.00004 145 2PZ -0.00009 -0.00003 -0.00006 0.00007 -0.00001 146 3S 0.01158 0.00594 0.00171 0.00047 -0.00429 147 3PX -0.00038 -0.00009 0.00059 -0.00046 0.00080 148 3PY -0.00029 -0.00027 0.00011 0.00059 0.00050 149 3PZ -0.00014 -0.00006 0.00043 -0.00024 0.00001 150 4XX -0.00725 -0.00381 -0.00019 -0.00020 0.00042 151 4YY -0.00729 -0.00389 -0.00051 -0.00005 0.00042 152 4ZZ -0.00725 -0.00380 -0.00007 -0.00009 0.00036 153 4XY 0.00001 0.00000 0.00017 -0.00009 0.00015 154 4XZ -0.00002 -0.00004 -0.00017 -0.00028 0.00034 155 4YZ 0.00001 0.00000 0.00018 -0.00005 0.00012 156 20 O 1S -0.46332 0.87797 -0.00008 -0.00004 -0.00015 157 2S -0.01196 0.02278 -0.00008 0.00002 -0.00046 158 2PX 0.00012 -0.00021 -0.00008 0.00008 0.00005 159 2PY -0.00041 0.00075 0.00000 0.00003 -0.00004 160 2PZ 0.00006 -0.00007 -0.00006 0.00007 0.00001 161 3S -0.00621 0.01144 0.00171 0.00046 0.00429 162 3PX 0.00027 -0.00029 0.00059 -0.00045 -0.00080 163 3PY -0.00009 0.00039 -0.00011 -0.00060 0.00050 164 3PZ 0.00008 -0.00012 0.00043 -0.00024 -0.00001 165 4XX 0.00384 -0.00724 -0.00019 -0.00019 -0.00042 166 4YY 0.00383 -0.00733 -0.00051 -0.00004 -0.00042 167 4ZZ 0.00384 -0.00723 -0.00007 -0.00008 -0.00036 168 4XY 0.00001 0.00000 -0.00017 0.00008 0.00015 169 4XZ 0.00000 -0.00004 -0.00017 -0.00028 -0.00034 170 4YZ 0.00001 -0.00001 -0.00018 0.00005 0.00012 171 21 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 172 2S 0.00008 0.00026 0.04856 -0.00063 0.00000 173 2PX -0.00005 -0.00017 -0.00075 -0.00005 0.00000 174 2PY 0.00038 -0.00012 0.00000 0.00000 0.00012 175 2PZ -0.00005 -0.00017 -0.00055 -0.00008 0.00000 176 3S -0.00081 -0.00261 -0.01419 0.00283 0.00001 177 3PX 0.00017 0.00055 0.00099 -0.00136 0.00000 178 3PY -0.00103 0.00032 0.00000 0.00000 0.00018 179 3PZ 0.00017 0.00056 0.00022 -0.00067 0.00000 180 4XX 0.00004 0.00013 -0.00869 0.00008 0.00000 181 4YY 0.00013 0.00041 -0.00878 -0.00001 0.00000 182 4ZZ 0.00003 0.00011 -0.00871 -0.00005 0.00000 183 4XY -0.00016 0.00005 0.00000 0.00000 0.00000 184 4XZ 0.00003 0.00010 -0.00003 0.00022 0.00000 185 4YZ -0.00017 0.00005 0.00000 0.00000 0.00002 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0.01212 181 4YY 0.00097 182 4ZZ 0.01387 183 4XY 0.01753 184 4XZ 0.00775 185 4YZ 0.01664 186 22 H 1S 0.53920 187 2S 0.31089 188 23 H 1S 0.53879 189 2S 0.31009 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882660 0.527970 -0.040481 0.551389 0.368954 -0.050668 2 C 0.527970 5.034191 -0.023545 -0.040483 -0.050518 0.005937 3 C -0.040481 -0.023545 5.034210 0.527967 0.005936 -0.050517 4 C 0.551389 -0.040483 0.527967 4.882605 -0.050671 0.368951 5 H 0.368954 -0.050518 0.005936 -0.050671 0.612707 -0.007235 6 H -0.050668 0.005937 -0.050517 0.368951 -0.007235 0.612703 7 C -0.024938 0.365899 -0.038512 -0.029300 0.005176 -0.000131 8 H 0.004051 -0.039156 0.002021 0.000770 -0.000175 0.000015 9 H -0.006293 -0.033027 0.002071 0.002367 -0.000024 0.000005 10 C -0.029306 -0.038509 0.365908 -0.024936 -0.000131 0.005176 11 H 0.000771 0.002019 -0.039167 0.004050 0.000015 -0.000175 12 H 0.002365 0.002073 -0.033023 -0.006290 0.000005 -0.000024 13 H 0.006847 0.000279 0.361983 -0.036892 -0.000140 -0.007364 14 H -0.036893 0.361980 0.000279 0.006848 -0.007364 -0.000140 15 C -0.036089 -0.012650 0.159143 -0.021703 0.000524 0.000658 16 H 0.001387 0.002270 -0.034851 0.000170 0.000013 -0.000176 17 C -0.021708 0.159147 -0.012651 -0.036074 0.000658 0.000524 18 H 0.000172 -0.034842 0.002269 0.001386 -0.000176 0.000013 19 O 0.002957 -0.000167 -0.032981 0.003096 -0.000046 0.000094 20 O 0.003095 -0.032994 -0.000165 0.002953 0.000094 -0.000046 21 C -0.000108 0.000364 0.000365 -0.000110 -0.000235 -0.000235 22 H 0.000462 -0.000134 -0.000134 0.000462 -0.000005 -0.000005 23 H -0.000762 0.001404 0.001403 -0.000765 0.001129 0.001127 7 8 9 10 11 12 1 C -0.024938 0.004051 -0.006293 -0.029306 0.000771 0.002365 2 C 0.365899 -0.039156 -0.033027 -0.038509 0.002019 0.002073 3 C -0.038512 0.002021 0.002071 0.365908 -0.039167 -0.033023 4 C -0.029300 0.000770 0.002367 -0.024936 0.004050 -0.006290 5 H 0.005176 -0.000175 -0.000024 -0.000131 0.000015 0.000005 6 H -0.000131 0.000015 0.000005 0.005176 -0.000175 -0.000024 7 C 5.086074 0.359018 0.363284 0.334346 -0.030677 -0.035437 8 H 0.359018 0.627262 -0.042681 -0.030677 -0.012256 0.004904 9 H 0.363284 -0.042681 0.608940 -0.035439 0.004906 -0.011027 10 C 0.334346 -0.030677 -0.035439 5.086073 0.359011 0.363286 11 H -0.030677 -0.012256 0.004906 0.359011 0.627286 -0.042685 12 H -0.035437 0.004904 -0.011027 0.363286 -0.042685 0.608937 13 H 0.005493 -0.000179 -0.000119 -0.051166 -0.001364 -0.000898 14 H -0.051161 -0.001367 -0.000897 0.005494 -0.000179 -0.000119 15 C -0.012989 0.000641 0.000493 -0.025147 -0.006431 0.002911 16 H 0.000143 -0.000586 0.000025 -0.002552 0.008632 -0.000344 17 C -0.025157 -0.006427 0.002911 -0.012985 0.000642 0.000493 18 H -0.002547 0.008627 -0.000344 0.000142 -0.000587 0.000025 19 O 0.000257 -0.000005 -0.000001 0.000865 0.000187 -0.000042 20 O 0.000867 0.000187 -0.000042 0.000257 -0.000005 -0.000001 21 C -0.000034 -0.000011 0.000001 -0.000034 -0.000011 0.000001 22 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 23 H -0.000039 -0.000003 0.000002 -0.000039 -0.000003 0.000002 13 14 15 16 17 18 1 C 0.006847 -0.036893 -0.036089 0.001387 -0.021708 0.000172 2 C 0.000279 0.361980 -0.012650 0.002270 0.159147 -0.034842 3 C 0.361983 0.000279 0.159143 -0.034851 -0.012651 0.002269 4 C -0.036892 0.006848 -0.021703 0.000170 -0.036074 0.001386 5 H -0.000140 -0.007364 0.000524 0.000013 0.000658 -0.000176 6 H -0.007364 -0.000140 0.000658 -0.000176 0.000524 0.000013 7 C 0.005493 -0.051161 -0.012989 0.000143 -0.025157 -0.002547 8 H -0.000179 -0.001367 0.000641 -0.000586 -0.006427 0.008627 9 H -0.000119 -0.000897 0.000493 0.000025 0.002911 -0.000344 10 C -0.051166 0.005494 -0.025147 -0.002552 -0.012985 0.000142 11 H -0.001364 -0.000179 -0.006431 0.008632 0.000642 -0.000587 12 H -0.000898 -0.000119 0.002911 -0.000344 0.000493 0.000025 13 H 0.607344 -0.000004 -0.014491 -0.000544 0.001638 -0.000062 14 H -0.000004 0.607336 0.001640 -0.000062 -0.014508 -0.000547 15 C -0.014491 0.001640 4.932003 0.367980 0.471462 -0.040674 16 H -0.000544 -0.000062 0.367980 0.562686 -0.040677 -0.001620 17 C 0.001638 -0.014508 0.471462 -0.040677 4.932042 0.367984 18 H -0.000062 -0.000547 -0.040674 -0.001620 0.367984 0.562681 19 O 0.001669 -0.000020 0.226597 -0.034808 -0.036303 0.002058 20 O -0.000020 0.001673 -0.036306 0.002058 0.226596 -0.034813 21 C -0.000118 -0.000118 -0.053338 0.005552 -0.053339 0.005552 22 H 0.000001 0.000001 0.004157 0.000066 0.004158 0.000066 23 H -0.000006 -0.000006 0.003750 -0.000345 0.003749 -0.000345 19 20 21 22 23 1 C 0.002957 0.003095 -0.000108 0.000462 -0.000762 2 C -0.000167 -0.032994 0.000364 -0.000134 0.001404 3 C -0.032981 -0.000165 0.000365 -0.000134 0.001403 4 C 0.003096 0.002953 -0.000110 0.000462 -0.000765 5 H -0.000046 0.000094 -0.000235 -0.000005 0.001129 6 H 0.000094 -0.000046 -0.000235 -0.000005 0.001127 7 C 0.000257 0.000867 -0.000034 0.000005 -0.000039 8 H -0.000005 0.000187 -0.000011 0.000000 -0.000003 9 H -0.000001 -0.000042 0.000001 0.000000 0.000002 10 C 0.000865 0.000257 -0.000034 0.000005 -0.000039 11 H 0.000187 -0.000005 -0.000011 0.000000 -0.000003 12 H -0.000042 -0.000001 0.000001 0.000000 0.000002 13 H 0.001669 -0.000020 -0.000118 0.000001 -0.000006 14 H -0.000020 0.001673 -0.000118 0.000001 -0.000006 15 C 0.226597 -0.036306 -0.053338 0.004157 0.003750 16 H -0.034808 0.002058 0.005552 0.000066 -0.000345 17 C -0.036303 0.226596 -0.053339 0.004158 0.003749 18 H 0.002058 -0.034813 0.005552 0.000066 -0.000345 19 O 8.234612 -0.040876 0.250642 -0.037546 -0.044659 20 O -0.040876 8.234629 0.250641 -0.037545 -0.044660 21 C 0.250642 0.250641 4.669249 0.355661 0.361531 22 H -0.037546 -0.037545 0.355661 0.620100 -0.059682 23 H -0.044659 -0.044660 0.361531 -0.059682 0.626097 Mulliken charges: 1 1 C -0.105832 2 C -0.157507 3 C -0.157526 4 C -0.105790 5 H 0.121509 6 H 0.121513 7 C -0.269639 8 H 0.126026 9 H 0.144888 10 C -0.269642 11 H 0.126022 12 H 0.144886 13 H 0.128114 14 H 0.128134 15 C 0.087858 16 H 0.165583 17 C 0.087824 18 H 0.165580 19 O -0.495579 20 O -0.495578 21 C 0.208131 22 H 0.149905 23 H 0.151121 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015677 2 C -0.029373 3 C -0.029412 4 C 0.015723 7 C 0.001275 10 C 0.001265 15 C 0.253441 17 C 0.253404 19 O -0.495579 20 O -0.495578 21 C 0.509157 APT charges: 1 1 C -0.497442 2 C -0.482021 3 C -0.482173 4 C -0.497385 5 H 0.489209 6 H 0.489244 7 C -0.945929 8 H 0.407803 9 H 0.558117 10 C -0.945892 11 H 0.407731 12 H 0.558166 13 H 0.466555 14 H 0.466404 15 C -0.353772 16 H 0.483208 17 C -0.353677 18 H 0.483233 19 O -0.333004 20 O -0.333022 21 C -0.524158 22 H 0.634343 23 H 0.304459 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008232 2 C -0.015617 3 C -0.015617 4 C -0.008141 7 C 0.019992 10 C 0.020004 15 C 0.129437 17 C 0.129556 19 O -0.333004 20 O -0.333022 21 C 0.414645 Electronic spatial extent (au): = 1410.8455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4379 Y= -0.0001 Z= -0.6647 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6257 YY= -66.2823 ZZ= -62.7800 XY= 0.0001 XZ= 3.8730 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0630 YY= -1.7196 ZZ= 1.7827 XY= 0.0001 XZ= 3.8730 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3715 YYY= -0.0001 ZZZ= -3.1506 XYY= -4.3864 XXY= 0.0026 XXZ= 2.3016 XZZ= 9.8002 YZZ= 0.0008 YYZ= -2.9593 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6593 YYYY= -455.1727 ZZZZ= -374.1980 XXXY= 0.0068 XXXZ= 9.5832 YYYX= -0.0076 YYYZ= 0.0048 ZZZX= 10.5879 ZZZY= 0.0014 XXYY= -266.3694 XXZZ= -239.5766 YYZZ= -133.2983 XXYZ= 0.0001 YYXZ= 2.6229 ZZXY= 0.0000 N-N= 6.586134825442D+02 E-N=-2.482296211193D+03 KE= 4.957893962294D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163902 29.027121 2 O -19.163898 29.027157 3 O -10.286454 15.889738 4 O -10.242680 15.882572 5 O -10.242144 15.893709 6 O -10.187131 15.881959 7 O -10.187125 15.889042 8 O -10.186832 15.885224 9 O -10.186667 15.891345 10 O -10.168971 15.876889 11 O -10.168462 15.886273 12 O -1.082302 2.281175 13 O -0.993385 2.765541 14 O -0.837192 1.387768 15 O -0.757770 1.701624 16 O -0.738128 1.479143 17 O -0.733942 1.508618 18 O -0.638596 1.878895 19 O -0.608260 1.658094 20 O -0.605051 1.474563 21 O -0.588939 1.404256 22 O -0.528071 1.220341 23 O -0.500994 1.094764 24 O -0.491872 1.131521 25 O -0.473676 1.379847 26 O -0.455840 1.073739 27 O -0.443112 1.579171 28 O -0.425377 1.499219 29 O -0.410445 1.463146 30 O -0.399147 1.225089 31 O -0.392708 1.412671 32 O -0.383719 1.619187 33 O -0.360427 1.477988 34 O -0.355804 1.406802 35 O -0.342286 2.176030 36 O -0.331821 1.831659 37 O -0.323117 1.599577 38 O -0.319422 1.390290 39 O -0.273353 1.543197 40 O -0.198840 1.477130 41 O -0.186876 1.722625 42 V 0.005932 1.530676 43 V 0.019099 1.559221 44 V 0.078059 0.905429 45 V 0.101097 1.301843 46 V 0.106982 1.765896 47 V 0.113312 0.960018 48 V 0.129692 1.412663 49 V 0.136537 1.020819 50 V 0.141439 1.650733 51 V 0.145591 1.326831 52 V 0.165784 1.506859 53 V 0.171163 1.266070 54 V 0.177473 2.081646 55 V 0.186048 1.325538 56 V 0.193996 1.257303 57 V 0.201059 1.189913 58 V 0.204921 1.857803 59 V 0.242646 1.294856 60 V 0.243553 1.344138 61 V 0.246199 1.479948 62 V 0.309029 1.659796 63 V 0.313258 1.479115 64 V 0.327759 1.970006 65 V 0.360821 2.360465 66 V 0.434729 1.985470 67 V 0.467521 1.773544 68 V 0.477461 1.914378 69 V 0.497652 1.773041 70 V 0.506211 2.037255 71 V 0.524943 2.185434 72 V 0.535793 2.539201 73 V 0.537508 1.838508 74 V 0.567289 1.920567 75 V 0.568547 2.043457 76 V 0.577420 1.970539 77 V 0.583408 2.334105 78 V 0.604428 2.045911 79 V 0.641475 2.022187 80 V 0.652262 2.614755 81 V 0.659474 2.489284 82 V 0.688216 2.482688 83 V 0.702200 2.264459 84 V 0.726614 2.406953 85 V 0.744909 2.523446 86 V 0.774389 2.630849 87 V 0.775902 2.354255 88 V 0.801070 2.692967 89 V 0.816254 2.476607 90 V 0.837229 2.554455 91 V 0.837938 2.585424 92 V 0.848579 2.554705 93 V 0.848770 2.770653 94 V 0.863251 2.746218 95 V 0.864889 2.527253 96 V 0.880519 2.371443 97 V 0.884228 2.798389 98 V 0.892391 2.699276 99 V 0.893260 2.452223 100 V 0.907821 2.747501 101 V 0.938229 2.572191 102 V 0.944830 2.524429 103 V 0.954400 2.755062 104 V 0.962551 2.530175 105 V 0.982521 2.441587 106 V 1.029863 2.690077 107 V 1.064484 2.450765 108 V 1.086278 2.993940 109 V 1.122039 2.877192 110 V 1.144946 2.503256 111 V 1.147210 2.554118 112 V 1.196599 2.585918 113 V 1.224694 2.451359 114 V 1.231797 2.876606 115 V 1.245496 2.478586 116 V 1.297441 2.511440 117 V 1.344900 2.607630 118 V 1.374633 3.124285 119 V 1.431269 2.578134 120 V 1.440145 2.656726 121 V 1.463565 2.576146 122 V 1.476361 2.705636 123 V 1.480460 2.654454 124 V 1.543905 2.793795 125 V 1.580792 2.915978 126 V 1.633098 2.802627 127 V 1.652835 2.866701 128 V 1.657492 2.802599 129 V 1.710525 2.860737 130 V 1.726730 2.975183 131 V 1.756303 2.871150 132 V 1.763780 3.101069 133 V 1.787101 3.000171 134 V 1.854137 3.079414 135 V 1.867171 3.244028 136 V 1.890520 3.359307 137 V 1.904268 3.244906 138 V 1.937049 3.850818 139 V 1.971129 3.351489 140 V 1.985230 3.390128 141 V 1.994328 3.627070 142 V 2.017018 3.348454 143 V 2.027832 3.710450 144 V 2.029079 3.573639 145 V 2.070530 3.515236 146 V 2.094956 3.415745 147 V 2.120233 3.509907 148 V 2.152126 3.660060 149 V 2.172437 3.668823 150 V 2.198761 3.524725 151 V 2.241594 3.550264 152 V 2.248882 3.642924 153 V 2.288182 3.667156 154 V 2.297466 3.636187 155 V 2.319318 3.622437 156 V 2.328139 3.671651 157 V 2.367147 3.732864 158 V 2.407007 3.698396 159 V 2.410543 3.830556 160 V 2.447974 3.862680 161 V 2.458528 3.838867 162 V 2.462228 3.861174 163 V 2.515071 3.921319 164 V 2.548438 4.010431 165 V 2.594714 4.321081 166 V 2.632895 4.380307 167 V 2.658542 4.255563 168 V 2.685546 4.264816 169 V 2.695458 4.394523 170 V 2.700906 4.328867 171 V 2.735183 4.248752 172 V 2.755516 4.280791 173 V 2.839769 4.447484 174 V 2.853386 4.627043 175 V 2.869589 4.634595 176 V 2.939305 4.756076 177 V 3.125354 4.954329 178 V 3.132985 4.821422 179 V 4.016023 10.859706 180 V 4.118489 10.602682 181 V 4.151392 10.153251 182 V 4.247223 10.260284 183 V 4.287185 10.375139 184 V 4.390011 10.568924 185 V 4.421330 10.507804 186 V 4.464752 10.424834 187 V 4.521919 10.546774 188 V 4.645734 10.712857 189 V 4.892686 11.636580 Total kinetic energy from orbitals= 4.957893962294D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.797 -0.011 173.583 -16.427 0.000 165.683 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 0.004964008 -0.015264450 0.013708559 2 6 -0.011028632 -0.001650894 -0.018293018 3 6 -0.011012510 0.001665472 -0.018267741 4 6 0.004968201 0.015258004 0.013709448 5 1 -0.001478417 0.000386439 -0.000140785 6 1 -0.001476911 -0.000386486 -0.000141615 7 6 0.014058073 0.008923870 -0.000100137 8 1 -0.000766686 0.000221616 0.004953971 9 1 -0.005669924 -0.002518158 -0.003754643 10 6 0.014051540 -0.008920262 -0.000109322 11 1 -0.000764184 -0.000226161 0.004953283 12 1 -0.005670709 0.002518575 -0.003750944 13 1 0.001644325 -0.000155423 0.003607984 14 1 0.001663309 0.000166674 0.003622392 15 6 -0.004296540 -0.014685008 0.020483327 16 1 -0.000366157 0.003915331 -0.011775245 17 6 -0.004283228 0.014649948 0.020509546 18 1 -0.000354911 -0.003905506 -0.011780793 19 8 -0.003987907 0.018076050 -0.000474851 20 8 -0.004003942 -0.018073438 -0.000474479 21 6 0.022875008 0.000004532 -0.021289484 22 1 -0.000566284 -0.000000792 0.007630745 23 1 -0.008497523 0.000000065 -0.002826197 ------------------------------------------------------------------- Cartesian Forces: Max 0.022875008 RMS 0.009302124 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015473816 RMS 0.003592420 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 --- -0.04160 0.00022 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02530 0.02905 0.03346 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05539 0.07206 0.07279 0.07504 Eigenvalues --- 0.07652 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09587 0.10109 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14579 0.18653 0.19125 Eigenvalues --- 0.23562 0.25504 0.25895 0.26152 0.28654 Eigenvalues --- 0.29815 0.29994 0.30414 0.31514 0.31910 Eigenvalues --- 0.32178 0.32741 0.33971 0.35272 0.35276 Eigenvalues --- 0.35973 0.36063 0.37419 0.38796 0.39133 Eigenvalues --- 0.41545 0.41732 0.43885 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.55191 0.55182 0.18634 -0.18631 -0.14235 D76 R18 D1 D29 D4 1 0.14233 -0.13193 0.12184 -0.12183 0.12043 RFO step: Lambda0=4.227588287D-03 Lambda=-1.19739416D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930107 RMS(Int)= 0.00049640 Iteration 2 RMS(Cart)= 0.00048850 RMS(Int)= 0.00016085 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62359 0.01193 0.00000 -0.00451 -0.00464 2.61895 R2 2.66063 -0.01157 0.00000 0.00280 0.00251 2.66314 R3 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R4 2.85365 0.00362 0.00000 0.00565 0.00561 2.85926 R5 2.05831 -0.00041 0.00000 -0.00073 -0.00073 2.05758 R6 4.04751 0.00083 0.00000 0.18362 0.18375 4.23125 R7 2.62361 0.01192 0.00000 -0.00452 -0.00466 2.61895 R8 2.85367 0.00362 0.00000 0.00564 0.00559 2.85926 R9 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R10 4.04772 0.00083 0.00000 0.18365 0.18377 4.23148 R11 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R12 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R13 2.10003 -0.00712 0.00000 -0.01744 -0.01744 2.08259 R14 2.91503 0.00339 0.00000 0.01877 0.01865 2.93368 R15 2.08946 -0.00451 0.00000 -0.01016 -0.01016 2.07930 R16 2.10003 -0.00712 0.00000 -0.01744 -0.01744 2.08259 R17 2.02812 0.00530 0.00000 0.00886 0.00886 2.03698 R18 2.64435 0.00250 0.00000 -0.02287 -0.02271 2.62164 R19 2.66729 -0.00893 0.00000 -0.03079 -0.03087 2.63642 R20 2.02809 0.00531 0.00000 0.00888 0.00888 2.03697 R21 2.66726 -0.00892 0.00000 -0.03074 -0.03082 2.63643 R22 2.74587 -0.01547 0.00000 -0.04364 -0.04344 2.70243 R23 2.74588 -0.01547 0.00000 -0.04366 -0.04346 2.70242 R24 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R25 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 A1 2.06022 -0.00030 0.00000 0.00496 0.00480 2.06503 A2 2.10992 -0.00011 0.00000 -0.00750 -0.00759 2.10233 A3 2.09697 0.00015 0.00000 -0.00216 -0.00227 2.09469 A4 2.09444 0.00006 0.00000 0.00587 0.00602 2.10046 A5 2.09660 -0.00077 0.00000 -0.00755 -0.00769 2.08891 A6 1.70239 0.00252 0.00000 0.00316 0.00317 1.70556 A7 2.01609 -0.00078 0.00000 0.00426 0.00425 2.02033 A8 1.66238 0.00102 0.00000 -0.01266 -0.01283 1.64955 A9 1.71194 0.00002 0.00000 0.00319 0.00338 1.71532 A10 2.09447 0.00006 0.00000 0.00588 0.00603 2.10050 A11 2.09655 -0.00076 0.00000 -0.00753 -0.00767 2.08887 A12 1.70225 0.00253 0.00000 0.00319 0.00320 1.70545 A13 2.01602 -0.00078 0.00000 0.00428 0.00427 2.02029 A14 1.66229 0.00102 0.00000 -0.01266 -0.01282 1.64947 A15 1.71240 0.00001 0.00000 0.00303 0.00322 1.71562 A16 2.06024 -0.00029 0.00000 0.00496 0.00481 2.06505 A17 2.09696 0.00015 0.00000 -0.00216 -0.00228 2.09469 A18 2.10990 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A19 1.93896 -0.00149 0.00000 -0.00834 -0.00827 1.93069 A20 1.87873 0.00169 0.00000 0.00319 0.00325 1.88198 A21 1.96888 -0.00151 0.00000 -0.00030 -0.00050 1.96837 A22 1.83855 -0.00054 0.00000 -0.00057 -0.00060 1.83795 A23 1.92714 0.00171 0.00000 0.00918 0.00917 1.93630 A24 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A25 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A26 1.93893 -0.00149 0.00000 -0.00833 -0.00826 1.93068 A27 1.87875 0.00169 0.00000 0.00319 0.00324 1.88200 A28 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A29 1.90605 0.00023 0.00000 -0.00332 -0.00318 1.90288 A30 1.83855 -0.00054 0.00000 -0.00058 -0.00061 1.83794 A31 1.53315 0.00226 0.00000 0.00129 0.00045 1.53361 A32 1.88262 -0.00062 0.00000 -0.00890 -0.00868 1.87394 A33 1.77887 0.00559 0.00000 0.01672 0.01664 1.79551 A34 2.29951 -0.00319 0.00000 -0.03808 -0.03816 2.26135 A35 1.94731 0.00302 0.00000 0.03835 0.03848 1.98578 A36 1.90619 -0.00306 0.00000 -0.00135 -0.00143 1.90475 A37 1.88250 -0.00061 0.00000 -0.00882 -0.00860 1.87390 A38 1.53336 0.00225 0.00000 0.00124 0.00041 1.53377 A39 1.77878 0.00559 0.00000 0.01674 0.01665 1.79544 A40 2.29950 -0.00319 0.00000 -0.03809 -0.03817 2.26132 A41 1.90621 -0.00307 0.00000 -0.00137 -0.00145 1.90476 A42 1.94728 0.00303 0.00000 0.03835 0.03848 1.98576 A43 1.86978 0.00120 0.00000 -0.00280 -0.00281 1.86697 A44 1.86977 0.00119 0.00000 -0.00281 -0.00281 1.86696 A45 1.85873 0.00364 0.00000 0.01215 0.01206 1.87079 A46 1.88612 0.00076 0.00000 0.01878 0.01839 1.90451 A47 1.89741 0.00171 0.00000 0.01533 0.01502 1.91244 A48 1.88611 0.00076 0.00000 0.01878 0.01839 1.90451 A49 1.89742 0.00171 0.00000 0.01534 0.01503 1.91245 A50 2.03078 -0.00764 0.00000 -0.07374 -0.07366 1.95712 D1 -0.61852 -0.00355 0.00000 0.01819 0.01816 -0.60036 D2 2.95032 0.00062 0.00000 0.01028 0.01024 2.96055 D3 1.13626 -0.00079 0.00000 0.00661 0.00640 1.14266 D4 2.71453 -0.00202 0.00000 0.04607 0.04608 2.76061 D5 0.00019 0.00214 0.00000 0.03816 0.03816 0.03834 D6 -1.81387 0.00074 0.00000 0.03448 0.03432 -1.77954 D7 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D8 -2.95166 0.00154 0.00000 0.02828 0.02841 -2.92325 D9 2.95158 -0.00154 0.00000 -0.02829 -0.02842 2.92316 D10 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D11 2.76337 0.00298 0.00000 -0.01346 -0.01350 2.74987 D12 -1.51530 0.00251 0.00000 -0.01673 -0.01674 -1.53203 D13 0.58869 0.00301 0.00000 -0.01890 -0.01882 0.56987 D14 -0.78660 -0.00101 0.00000 -0.00872 -0.00872 -0.79532 D15 1.21792 -0.00147 0.00000 -0.01199 -0.01196 1.20597 D16 -2.96128 -0.00098 0.00000 -0.01415 -0.01404 -2.97531 D17 0.98592 -0.00062 0.00000 -0.01072 -0.01063 0.97528 D18 2.99044 -0.00108 0.00000 -0.01399 -0.01387 2.97657 D19 -1.18876 -0.00059 0.00000 -0.01615 -0.01595 -1.20471 D20 -0.99919 0.00063 0.00000 0.00378 0.00367 -0.99552 D21 2.95442 0.00331 0.00000 0.04668 0.04663 3.00105 D22 1.00665 -0.00050 0.00000 0.00646 0.00622 1.01287 D23 1.11692 0.00138 0.00000 0.00773 0.00773 1.12465 D24 -1.21266 0.00406 0.00000 0.05062 0.05069 -1.16197 D25 3.12275 0.00025 0.00000 0.01040 0.01028 3.13303 D26 -3.12879 0.00079 0.00000 0.01005 0.01003 -3.11876 D27 0.82482 0.00347 0.00000 0.05295 0.05299 0.87781 D28 -1.12296 -0.00034 0.00000 0.01273 0.01258 -1.11037 D29 0.61844 0.00355 0.00000 -0.01818 -0.01815 0.60030 D30 -2.71458 0.00202 0.00000 -0.04607 -0.04608 -2.76067 D31 -2.95066 -0.00061 0.00000 -0.01012 -0.01007 -2.96074 D32 -0.00050 -0.00213 0.00000 -0.03801 -0.03801 -0.03851 D33 -1.13616 0.00078 0.00000 -0.00662 -0.00641 -1.14257 D34 1.81400 -0.00074 0.00000 -0.03451 -0.03435 1.77965 D35 -0.58837 -0.00301 0.00000 0.01892 0.01884 -0.56953 D36 -2.76302 -0.00298 0.00000 0.01346 0.01350 -2.74951 D37 1.51565 -0.00251 0.00000 0.01674 0.01675 1.53239 D38 2.96185 0.00097 0.00000 0.01404 0.01392 2.97577 D39 0.78720 0.00100 0.00000 0.00859 0.00858 0.79578 D40 -1.21732 0.00147 0.00000 0.01186 0.01183 -1.20549 D41 1.18886 0.00060 0.00000 0.01621 0.01601 1.20488 D42 -0.98579 0.00063 0.00000 0.01076 0.01068 -0.97511 D43 -2.99031 0.00109 0.00000 0.01404 0.01392 -2.97638 D44 -2.95420 -0.00331 0.00000 -0.04667 -0.04661 -3.00081 D45 0.99945 -0.00063 0.00000 -0.00378 -0.00367 0.99578 D46 -1.00644 0.00050 0.00000 -0.00644 -0.00621 -1.01265 D47 1.21290 -0.00406 0.00000 -0.05063 -0.05070 1.16220 D48 -1.11664 -0.00138 0.00000 -0.00775 -0.00775 -1.12439 D49 -3.12252 -0.00025 0.00000 -0.01041 -0.01029 -3.13282 D50 -0.82457 -0.00347 0.00000 -0.05295 -0.05299 -0.87756 D51 3.12908 -0.00079 0.00000 -0.01006 -0.01005 3.11903 D52 1.12319 0.00034 0.00000 -0.01273 -0.01259 1.11061 D53 -0.00020 0.00000 0.00000 -0.00002 -0.00002 -0.00022 D54 2.18089 -0.00176 0.00000 -0.00413 -0.00420 2.17669 D55 -2.08852 -0.00132 0.00000 -0.00157 -0.00161 -2.09014 D56 -2.18133 0.00176 0.00000 0.00411 0.00418 -2.17715 D57 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D58 2.01353 0.00044 0.00000 0.00255 0.00258 2.01612 D59 2.08808 0.00132 0.00000 0.00155 0.00159 2.08967 D60 -2.01401 -0.00044 0.00000 -0.00256 -0.00259 -2.01660 D61 -0.00024 0.00000 0.00000 -0.00001 -0.00001 -0.00025 D62 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00016 D63 1.80773 0.00091 0.00000 -0.02782 -0.02749 1.78025 D64 -1.92008 -0.00473 0.00000 -0.01443 -0.01438 -1.93446 D65 -1.80789 -0.00091 0.00000 0.02784 0.02751 -1.78039 D66 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D67 2.55538 -0.00564 0.00000 0.01340 0.01312 2.56850 D68 1.91989 0.00473 0.00000 0.01440 0.01435 1.93424 D69 -2.55539 0.00564 0.00000 -0.01342 -0.01314 -2.56853 D70 -0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00006 D71 1.89201 0.00059 0.00000 0.01089 0.01097 1.90298 D72 -2.77825 0.00602 0.00000 0.02782 0.02790 -2.75035 D73 -0.09648 -0.00018 0.00000 0.01350 0.01340 -0.08308 D74 -1.89182 -0.00059 0.00000 -0.01092 -0.01100 -1.90281 D75 0.09651 0.00019 0.00000 -0.01344 -0.01334 0.08317 D76 2.77826 -0.00602 0.00000 -0.02780 -0.02789 2.75037 D77 0.15264 0.00084 0.00000 -0.02009 -0.02009 0.13254 D78 2.17549 0.00393 0.00000 0.01700 0.01727 2.19276 D79 -1.88899 -0.00396 0.00000 -0.05222 -0.05244 -1.94143 D80 -0.15265 -0.00084 0.00000 0.02007 0.02007 -0.13257 D81 -2.17550 -0.00393 0.00000 -0.01702 -0.01729 -2.19279 D82 1.88897 0.00396 0.00000 0.05220 0.05242 1.94139 Item Value Threshold Converged? Maximum Force 0.015474 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190881 0.001800 NO RMS Displacement 0.039257 0.001200 NO Predicted change in Energy=-4.000505D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656516 0.704306 1.485782 2 6 0 1.031969 1.362010 0.325116 3 6 0 1.032370 -1.362091 0.324550 4 6 0 0.656746 -0.704965 1.485489 5 1 0 0.179545 1.247853 2.297380 6 1 0 0.179991 -1.249001 2.296886 7 6 0 2.098389 0.776525 -0.574487 8 1 0 2.001351 1.170094 -1.597413 9 1 0 3.076679 1.135776 -0.216128 10 6 0 2.098506 -0.775911 -0.574943 11 1 0 2.001283 -1.168893 -1.598080 12 1 0 3.076938 -1.135225 -0.217039 13 1 0 0.880895 -2.437037 0.240312 14 1 0 0.880007 2.436907 0.241198 15 6 0 -0.672332 -0.693548 -0.964279 16 1 0 -0.319891 -1.380031 -1.716904 17 6 0 -0.672394 0.693762 -0.964101 18 1 0 -0.320024 1.380450 -1.716568 19 8 0 -1.789188 -1.150990 -0.264436 20 8 0 -1.789334 1.150933 -0.264203 21 6 0 -2.441700 -0.000121 0.278535 22 1 0 -3.493523 -0.000154 -0.037851 23 1 0 -2.338605 -0.000231 1.370507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385888 0.000000 3 C 2.399943 2.724101 0.000000 4 C 1.409271 2.399925 1.385889 0.000000 5 H 1.087031 2.151624 3.381003 2.168038 0.000000 6 H 2.168035 3.380994 2.151616 1.087031 2.496854 7 C 2.515735 1.513053 2.553104 2.918329 3.485934 8 H 3.395826 2.161632 3.323376 3.850726 4.300516 9 H 2.989958 2.127196 3.272746 3.484235 3.837143 10 C 2.918384 2.553099 1.513057 2.515767 4.003533 11 H 3.850647 3.323210 2.161625 3.395792 4.932951 12 H 3.484525 3.272921 2.127215 2.990159 4.516221 13 H 3.386677 3.802995 1.088829 2.144943 4.278064 14 H 2.144958 1.088824 3.802966 3.386660 2.476365 15 C 3.118113 2.965215 2.239205 2.787102 3.890135 16 H 3.943987 3.676433 2.448768 3.415385 4.823867 17 C 2.787120 2.239082 2.965362 3.118259 3.416149 18 H 3.415531 2.448816 3.676502 3.944136 4.047090 19 O 3.533675 3.823829 2.890097 3.040357 4.024085 20 O 3.040412 2.889914 3.824126 3.533990 3.232273 21 C 3.398913 3.731481 3.731789 3.399105 3.536114 22 H 4.476667 4.739970 4.740245 4.476836 4.527942 23 H 3.079028 3.782765 3.783142 3.079286 2.959373 6 7 8 9 10 6 H 0.000000 7 C 4.003473 0.000000 8 H 4.933046 1.100314 0.000000 9 H 4.515883 1.102059 1.750845 0.000000 10 C 3.485960 1.552435 2.200413 2.177180 0.000000 11 H 4.300499 2.200415 2.338988 2.894438 1.100317 12 H 3.837326 2.177181 2.894273 2.271001 1.102058 13 H 2.476327 3.531738 4.200482 4.218388 2.215076 14 H 4.278060 2.215099 2.498543 2.593734 3.531717 15 C 3.416164 3.160688 3.320031 4.238070 2.799270 16 H 4.046920 3.435684 3.450447 4.485343 2.741839 17 C 3.890363 2.799266 2.788708 3.848427 3.160581 18 H 4.824090 2.741860 2.333930 3.721395 3.435475 19 O 3.232281 4.350253 4.640307 5.376643 3.918070 20 O 4.024562 3.918016 4.018347 4.866274 4.350240 21 C 3.536482 4.684361 4.962791 5.655746 4.684416 22 H 4.528280 5.671040 5.830554 6.670058 5.671072 23 H 2.959887 4.906452 5.386411 5.756146 4.906568 11 12 13 14 15 11 H 0.000000 12 H 1.750841 0.000000 13 H 2.498629 2.593548 0.000000 14 H 4.200238 4.218603 4.873944 0.000000 15 C 2.788526 3.848438 2.627414 3.696306 0.000000 16 H 2.333784 3.721286 2.527813 4.454541 1.077923 17 C 3.319634 4.238017 3.696650 2.627023 1.387310 18 H 3.449878 4.485149 4.454750 2.527652 2.234173 19 O 4.018284 4.866383 3.006332 4.500364 1.395135 20 O 4.640000 5.376741 4.500909 3.005752 2.267137 21 C 4.962642 5.655920 4.120638 4.119981 2.270703 22 H 5.830366 6.670192 5.015107 5.014469 3.049292 23 H 5.386364 5.756442 4.192916 4.192189 2.950996 16 17 18 19 20 16 H 0.000000 17 C 2.234187 0.000000 18 H 2.760481 1.077921 0.000000 19 O 2.078692 2.267128 3.267311 0.000000 20 O 3.267321 1.395140 2.078681 2.301923 0.000000 21 C 3.223043 2.270696 3.223030 1.430066 1.430060 22 H 3.846456 3.049299 3.846460 2.068942 2.068936 23 H 3.938421 2.950979 3.938398 2.073437 2.073440 21 22 23 21 C 0.000000 22 H 1.098376 0.000000 23 H 1.096828 1.821347 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 -0.700072 -0.704353 1.465679 2 6 0 -1.042042 -1.362009 0.294683 3 6 0 -1.042392 1.362092 0.294206 4 6 0 -0.700276 0.704918 1.465430 5 1 0 -0.246615 -1.247936 2.290622 6 1 0 -0.247014 1.248918 2.290207 7 6 0 -2.082176 -0.776477 -0.635157 8 1 0 -1.955802 -1.170010 -1.654888 9 1 0 -3.070359 -1.135727 -0.305057 10 6 0 -2.082260 0.775959 -0.635559 11 1 0 -1.955685 1.168978 -1.655467 12 1 0 -3.070563 1.135274 -0.305891 13 1 0 -0.888545 2.437039 0.214393 14 1 0 -0.887746 -2.436905 0.215125 15 6 0 0.698617 0.693572 -0.945153 16 1 0 0.367947 1.380088 -1.707565 17 6 0 0.698656 -0.693738 -0.945024 18 1 0 0.368035 -1.380394 -1.707328 19 8 0 1.794917 1.150973 -0.213503 20 8 0 1.795027 -1.150950 -0.213351 21 6 0 2.431550 0.000075 0.347942 22 1 0 3.492026 0.000105 0.061898 23 1 0 2.297134 0.000147 1.436503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376706 1.0404971 0.9660139 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 653.9234957844 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\endo\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.000020 0.013850 0.000005 Ang= -1.59 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=164757679. 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) = -500.489120692 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 0.002927587 -0.004716022 0.004941801 2 6 -0.004630899 -0.000728630 -0.006826353 3 6 -0.004620588 0.000734422 -0.006814533 4 6 0.002929331 0.004714697 0.004942699 5 1 -0.000908374 0.000056503 -0.000292712 6 1 -0.000907697 -0.000056706 -0.000292760 7 6 0.004732258 0.002884627 0.000220791 8 1 -0.000433741 0.000034510 0.001385223 9 1 -0.001481673 -0.000607973 -0.001114461 10 6 0.004729589 -0.002883236 0.000217226 11 1 -0.000432845 -0.000036260 0.001385315 12 1 -0.001481860 0.000608402 -0.001113496 13 1 0.000903672 -0.000172261 0.001927088 14 1 0.000914332 0.000176154 0.001934866 15 6 -0.000437541 -0.006658517 0.006963286 16 1 -0.000161485 0.002437802 -0.004642905 17 6 -0.000433533 0.006645677 0.006975360 18 1 -0.000157418 -0.002434611 -0.004644200 19 8 -0.001791348 0.004439023 -0.000189552 20 8 -0.001795547 -0.004438353 -0.000190854 21 6 0.005972763 0.000001185 -0.006593337 22 1 -0.000467057 -0.000000234 0.002493836 23 1 -0.002967926 -0.000000200 -0.000672329 ------------------------------------------------------------------- Cartesian Forces: Max 0.006975360 RMS 0.003215716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003898390 RMS 0.001176759 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 --- -0.04019 0.00022 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03487 Eigenvalues --- 0.03607 0.04080 0.04366 0.04644 0.05190 Eigenvalues --- 0.05193 0.05490 0.07204 0.07279 0.07504 Eigenvalues --- 0.07639 0.07910 0.08526 0.09237 0.09515 Eigenvalues --- 0.09552 0.10090 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19104 Eigenvalues --- 0.23560 0.25517 0.25894 0.26145 0.28659 Eigenvalues --- 0.29814 0.29992 0.30415 0.31514 0.31910 Eigenvalues --- 0.32140 0.32741 0.33971 0.35272 0.35276 Eigenvalues --- 0.35973 0.36065 0.37514 0.38796 0.39131 Eigenvalues --- 0.41542 0.41748 0.43866 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.55906 0.55901 0.17959 -0.17957 -0.14573 D76 R18 D1 D29 D4 1 0.14572 -0.12718 0.11962 -0.11961 0.11608 RFO step: Lambda0=5.940812448D-04 Lambda=-2.37393854D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03507675 RMS(Int)= 0.00048819 Iteration 2 RMS(Cart)= 0.00053743 RMS(Int)= 0.00009792 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61895 0.00390 0.00000 -0.00450 -0.00455 2.61440 R2 2.66314 -0.00350 0.00000 0.00358 0.00348 2.66662 R3 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R4 2.85926 0.00122 0.00000 0.00298 0.00298 2.86223 R5 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R6 4.23125 0.00085 0.00000 0.11078 0.11081 4.34206 R7 2.61895 0.00390 0.00000 -0.00451 -0.00456 2.61439 R8 2.85926 0.00122 0.00000 0.00297 0.00297 2.86223 R9 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R10 4.23148 0.00085 0.00000 0.11086 0.11089 4.34238 R11 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R12 2.07929 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R13 2.08259 -0.00188 0.00000 -0.00630 -0.00630 2.07629 R14 2.93368 0.00109 0.00000 0.01024 0.01023 2.94390 R15 2.07930 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R16 2.08259 -0.00188 0.00000 -0.00629 -0.00629 2.07629 R17 2.03698 0.00164 0.00000 0.00460 0.00460 2.04158 R18 2.62164 0.00191 0.00000 -0.00998 -0.00991 2.61172 R19 2.63642 -0.00147 0.00000 -0.01141 -0.01143 2.62499 R20 2.03697 0.00164 0.00000 0.00461 0.00461 2.04158 R21 2.63643 -0.00146 0.00000 -0.01140 -0.01141 2.62502 R22 2.70243 -0.00360 0.00000 -0.01191 -0.01187 2.69057 R23 2.70242 -0.00360 0.00000 -0.01191 -0.01187 2.69055 R24 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R25 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 A1 2.06503 -0.00011 0.00000 0.00318 0.00312 2.06815 A2 2.10233 -0.00008 0.00000 -0.00573 -0.00589 2.09644 A3 2.09469 0.00005 0.00000 -0.00333 -0.00351 2.09118 A4 2.10046 -0.00011 0.00000 0.00312 0.00318 2.10363 A5 2.08891 -0.00032 0.00000 -0.00972 -0.00982 2.07909 A6 1.70556 0.00112 0.00000 0.00240 0.00243 1.70799 A7 2.02033 -0.00020 0.00000 0.00404 0.00408 2.02441 A8 1.64955 0.00032 0.00000 -0.00913 -0.00921 1.64034 A9 1.71532 0.00007 0.00000 0.01337 0.01346 1.72878 A10 2.10050 -0.00011 0.00000 0.00313 0.00319 2.10369 A11 2.08887 -0.00032 0.00000 -0.00969 -0.00979 2.07908 A12 1.70545 0.00113 0.00000 0.00241 0.00244 1.70789 A13 2.02029 -0.00020 0.00000 0.00408 0.00411 2.02440 A14 1.64947 0.00032 0.00000 -0.00913 -0.00922 1.64025 A15 1.71562 0.00006 0.00000 0.01318 0.01327 1.72889 A16 2.06505 -0.00011 0.00000 0.00318 0.00312 2.06817 A17 2.09469 0.00005 0.00000 -0.00332 -0.00351 2.09117 A18 2.10232 -0.00008 0.00000 -0.00573 -0.00589 2.09642 A19 1.93069 -0.00058 0.00000 -0.00581 -0.00578 1.92491 A20 1.88198 0.00060 0.00000 0.00301 0.00303 1.88501 A21 1.96837 -0.00044 0.00000 0.00027 0.00019 1.96856 A22 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83824 A23 1.93630 0.00055 0.00000 0.00177 0.00177 1.93807 A24 1.90288 0.00005 0.00000 0.00062 0.00066 1.90353 A25 1.96838 -0.00044 0.00000 0.00027 0.00018 1.96856 A26 1.93068 -0.00058 0.00000 -0.00580 -0.00577 1.92490 A27 1.88200 0.00060 0.00000 0.00301 0.00303 1.88503 A28 1.93630 0.00055 0.00000 0.00178 0.00178 1.93808 A29 1.90288 0.00004 0.00000 0.00062 0.00066 1.90353 A30 1.83794 -0.00014 0.00000 0.00029 0.00028 1.83822 A31 1.53361 0.00095 0.00000 0.01023 0.00987 1.54348 A32 1.87394 -0.00034 0.00000 -0.00526 -0.00519 1.86875 A33 1.79551 0.00236 0.00000 0.01205 0.01205 1.80756 A34 2.26135 -0.00151 0.00000 -0.03790 -0.03786 2.22348 A35 1.98578 0.00117 0.00000 0.02805 0.02798 2.01377 A36 1.90475 -0.00104 0.00000 0.00229 0.00216 1.90691 A37 1.87390 -0.00033 0.00000 -0.00519 -0.00512 1.86879 A38 1.53377 0.00094 0.00000 0.01020 0.00984 1.54361 A39 1.79544 0.00236 0.00000 0.01208 0.01207 1.80751 A40 2.26132 -0.00151 0.00000 -0.03792 -0.03788 2.22344 A41 1.90476 -0.00104 0.00000 0.00227 0.00214 1.90690 A42 1.98576 0.00117 0.00000 0.02804 0.02798 2.01375 A43 1.86697 0.00056 0.00000 -0.00232 -0.00277 1.86420 A44 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A45 1.87079 0.00096 0.00000 0.00815 0.00776 1.87855 A46 1.90451 0.00032 0.00000 0.00998 0.00992 1.91443 A47 1.91244 0.00062 0.00000 0.00443 0.00447 1.91691 A48 1.90451 0.00032 0.00000 0.00997 0.00992 1.91442 A49 1.91245 0.00062 0.00000 0.00444 0.00448 1.91692 A50 1.95712 -0.00267 0.00000 -0.03501 -0.03499 1.92212 D1 -0.60036 -0.00134 0.00000 0.01202 0.01201 -0.58836 D2 2.96055 0.00040 0.00000 0.01804 0.01797 2.97852 D3 1.14266 -0.00029 0.00000 0.00345 0.00336 1.14603 D4 2.76061 -0.00062 0.00000 0.04245 0.04247 2.80308 D5 0.03834 0.00112 0.00000 0.04848 0.04843 0.08677 D6 -1.77954 0.00043 0.00000 0.03388 0.03382 -1.74572 D7 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D8 -2.92325 0.00073 0.00000 0.03063 0.03069 -2.89256 D9 2.92316 -0.00073 0.00000 -0.03060 -0.03066 2.89250 D10 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D11 2.74987 0.00111 0.00000 -0.01423 -0.01423 2.73563 D12 -1.53203 0.00098 0.00000 -0.01525 -0.01525 -1.54728 D13 0.56987 0.00117 0.00000 -0.01227 -0.01225 0.55762 D14 -0.79532 -0.00059 0.00000 -0.02320 -0.02322 -0.81854 D15 1.20597 -0.00072 0.00000 -0.02422 -0.02423 1.18174 D16 -2.97531 -0.00053 0.00000 -0.02124 -0.02123 -2.99655 D17 0.97528 -0.00039 0.00000 -0.01208 -0.01205 0.96323 D18 2.97657 -0.00051 0.00000 -0.01310 -0.01306 2.96350 D19 -1.20471 -0.00033 0.00000 -0.01012 -0.01007 -1.21478 D20 -0.99552 0.00027 0.00000 0.00271 0.00268 -0.99284 D21 3.00105 0.00161 0.00000 0.04059 0.04058 3.04163 D22 1.01287 0.00004 0.00000 0.00865 0.00848 1.02134 D23 1.12465 0.00043 0.00000 0.00443 0.00444 1.12909 D24 -1.16197 0.00176 0.00000 0.04231 0.04235 -1.11962 D25 3.13303 0.00019 0.00000 0.01037 0.01025 -3.13991 D26 -3.11876 0.00030 0.00000 0.00889 0.00886 -3.10989 D27 0.87781 0.00164 0.00000 0.04676 0.04677 0.92458 D28 -1.11037 0.00007 0.00000 0.01482 0.01467 -1.09571 D29 0.60030 0.00134 0.00000 -0.01203 -0.01202 0.58827 D30 -2.76067 0.00062 0.00000 -0.04247 -0.04248 -2.80315 D31 -2.96074 -0.00040 0.00000 -0.01784 -0.01777 -2.97851 D32 -0.03851 -0.00112 0.00000 -0.04828 -0.04823 -0.08674 D33 -1.14257 0.00029 0.00000 -0.00346 -0.00338 -1.14595 D34 1.77965 -0.00043 0.00000 -0.03390 -0.03384 1.74581 D35 -0.56953 -0.00117 0.00000 0.01228 0.01225 -0.55728 D36 -2.74951 -0.00111 0.00000 0.01423 0.01423 -2.73529 D37 1.53239 -0.00098 0.00000 0.01525 0.01524 1.54764 D38 2.97577 0.00053 0.00000 0.02104 0.02104 2.99680 D39 0.79578 0.00059 0.00000 0.02299 0.02301 0.81879 D40 -1.20549 0.00072 0.00000 0.02402 0.02403 -1.18147 D41 1.20488 0.00033 0.00000 0.01013 0.01008 1.21496 D42 -0.97511 0.00039 0.00000 0.01208 0.01205 -0.96305 D43 -2.97638 0.00052 0.00000 0.01311 0.01307 -2.96331 D44 -3.00081 -0.00161 0.00000 -0.04061 -0.04061 -3.04142 D45 0.99578 -0.00027 0.00000 -0.00275 -0.00272 0.99307 D46 -1.01265 -0.00004 0.00000 -0.00867 -0.00849 -1.02114 D47 1.16220 -0.00176 0.00000 -0.04234 -0.04239 1.11981 D48 -1.12439 -0.00043 0.00000 -0.00449 -0.00450 -1.12889 D49 -3.13282 -0.00019 0.00000 -0.01040 -0.01028 3.14009 D50 -0.87756 -0.00164 0.00000 -0.04680 -0.04681 -0.92437 D51 3.11903 -0.00031 0.00000 -0.00894 -0.00892 3.11011 D52 1.11061 -0.00007 0.00000 -0.01486 -0.01470 1.09591 D53 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D54 2.17669 -0.00068 0.00000 -0.00609 -0.00611 2.17058 D55 -2.09014 -0.00051 0.00000 -0.00438 -0.00438 -2.09452 D56 -2.17715 0.00068 0.00000 0.00610 0.00612 -2.17103 D57 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00023 D58 2.01612 0.00017 0.00000 0.00172 0.00174 2.01786 D59 2.08967 0.00051 0.00000 0.00438 0.00439 2.09405 D60 -2.01660 -0.00017 0.00000 -0.00171 -0.00173 -2.01833 D61 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D62 -0.00016 0.00000 0.00000 0.00003 0.00003 -0.00013 D63 1.78025 0.00026 0.00000 -0.00932 -0.00927 1.77098 D64 -1.93446 -0.00208 0.00000 -0.01246 -0.01242 -1.94688 D65 -1.78039 -0.00026 0.00000 0.00939 0.00934 -1.77105 D66 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 D67 2.56850 -0.00234 0.00000 -0.00310 -0.00311 2.56538 D68 1.93424 0.00208 0.00000 0.01246 0.01242 1.94666 D69 -2.56853 0.00234 0.00000 0.00311 0.00312 -2.56541 D70 -0.00006 0.00000 0.00000 -0.00003 -0.00003 -0.00009 D71 1.90298 0.00032 0.00000 0.03267 0.03264 1.93562 D72 -2.75035 0.00276 0.00000 0.05679 0.05705 -2.69330 D73 -0.08308 -0.00001 0.00000 0.03192 0.03181 -0.05127 D74 -1.90281 -0.00032 0.00000 -0.03271 -0.03268 -1.93550 D75 0.08317 0.00001 0.00000 -0.03188 -0.03177 0.05140 D76 2.75037 -0.00276 0.00000 -0.05680 -0.05707 2.69330 D77 0.13254 0.00015 0.00000 -0.05043 -0.05042 0.08212 D78 2.19276 0.00124 0.00000 -0.02872 -0.02868 2.16408 D79 -1.94143 -0.00148 0.00000 -0.06286 -0.06284 -2.00427 D80 -0.13257 -0.00015 0.00000 0.05041 0.05041 -0.08217 D81 -2.19279 -0.00124 0.00000 0.02870 0.02866 -2.16413 D82 1.94139 0.00148 0.00000 0.06283 0.06282 2.00421 Item Value Threshold Converged? Maximum Force 0.003898 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.217550 0.001800 NO RMS Displacement 0.035052 0.001200 NO Predicted change in Energy=-9.751229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705776 0.705244 1.509798 2 6 0 1.065363 1.365595 0.348484 3 6 0 1.065768 -1.365657 0.347937 4 6 0 0.706000 -0.705870 1.509510 5 1 0 0.213014 1.245696 2.314571 6 1 0 0.213440 -1.246804 2.314083 7 6 0 2.110339 0.779231 -0.577964 8 1 0 1.982244 1.173878 -1.594859 9 1 0 3.095391 1.138089 -0.249186 10 6 0 2.110453 -0.778616 -0.578406 11 1 0 1.982181 -1.172712 -1.595495 12 1 0 3.095638 -1.137516 -0.250073 13 1 0 0.923717 -2.443318 0.284934 14 1 0 0.922987 2.443236 0.285892 15 6 0 -0.701427 -0.690932 -0.956690 16 1 0 -0.339047 -1.346927 -1.734844 17 6 0 -0.701471 0.691132 -0.956476 18 1 0 -0.339165 1.347358 -1.734473 19 8 0 -1.813292 -1.149223 -0.261502 20 8 0 -1.813440 1.149129 -0.261231 21 6 0 -2.486542 -0.000144 0.242009 22 1 0 -3.530001 -0.000168 -0.105422 23 1 0 -2.453727 -0.000282 1.338726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383480 0.000000 3 C 2.401696 2.731251 0.000000 4 C 1.411114 2.401685 1.383475 0.000000 5 H 1.087457 2.146246 3.378461 2.167895 0.000000 6 H 2.167893 3.378458 2.146233 1.087457 2.492500 7 C 2.517344 1.514629 2.559094 2.921513 3.490586 8 H 3.389377 2.157314 3.326202 3.846993 4.291733 9 H 2.998606 2.128375 3.277906 3.493191 3.859083 10 C 2.921567 2.559097 1.514627 2.517374 4.008419 11 H 3.846917 3.326050 2.157306 3.389341 4.926181 12 H 3.493473 3.278087 2.128388 2.998803 4.535043 13 H 3.385444 3.812075 1.088807 2.136753 4.270052 14 H 2.136760 1.088807 3.812073 3.385438 2.460427 15 C 3.164346 3.009041 2.297887 2.839580 3.909972 16 H 3.978789 3.697350 2.512336 3.468272 4.839858 17 C 2.839551 2.297722 3.009154 3.164440 3.441449 18 H 3.468358 2.512318 3.697394 3.978887 4.087786 19 O 3.594753 3.870794 2.950805 3.111250 4.059274 20 O 3.111274 2.950613 3.871056 3.595014 3.278811 21 C 3.506529 3.806916 3.807197 3.506698 3.624256 22 H 4.587848 4.815466 4.815723 4.587998 4.628035 23 H 3.241834 3.902588 3.902916 3.242051 3.101007 6 7 8 9 10 6 H 0.000000 7 C 4.008363 0.000000 8 H 4.926276 1.098285 0.000000 9 H 4.534722 1.098727 1.746772 0.000000 10 C 3.490609 1.557847 2.204960 2.179965 0.000000 11 H 4.291705 2.204966 2.346590 2.896824 1.098287 12 H 3.859262 2.179965 2.896660 2.275606 1.098728 13 H 2.460404 3.540831 4.211675 4.222313 2.219218 14 H 4.270060 2.219227 2.504100 2.590185 3.540822 15 C 3.441501 3.195441 3.329695 4.273372 2.838566 16 H 4.087674 3.443604 3.429642 4.491976 2.767738 17 C 3.910143 2.838540 2.800518 3.887955 3.195311 18 H 4.840026 2.767734 2.332065 3.747806 3.443383 19 O 3.278841 4.383374 4.645507 5.415452 3.953929 20 O 4.059677 3.953883 4.023232 4.908858 4.383348 21 C 3.624576 4.734035 4.972168 5.717938 4.734074 22 H 4.628332 5.713510 5.829379 6.723996 5.713529 23 H 3.101438 5.011192 5.446321 5.883032 5.011281 11 12 13 14 15 11 H 0.000000 12 H 1.746764 0.000000 13 H 2.504156 2.590095 0.000000 14 H 4.211483 4.222495 4.886554 0.000000 15 C 2.800346 3.887988 2.693247 3.742425 0.000000 16 H 2.331924 3.747727 2.622241 4.476767 1.080358 17 C 3.329302 4.273289 3.742608 2.692993 1.382064 18 H 3.429099 4.491761 4.476840 2.622185 2.211517 19 O 4.023147 4.908958 3.076442 4.548915 1.389087 20 O 4.645207 5.415526 4.549286 3.076051 2.259659 21 C 4.972003 5.718084 4.195331 4.194868 2.258473 22 H 5.829179 6.724105 5.094798 5.094355 3.033586 23 H 5.446240 5.883285 4.299539 4.299004 2.969257 16 17 18 19 20 16 H 0.000000 17 C 2.211536 0.000000 18 H 2.694285 1.080360 0.000000 19 O 2.093615 2.259655 3.252017 0.000000 20 O 3.252025 1.389101 2.093615 2.298352 0.000000 21 C 3.214577 2.258474 3.214571 1.423787 1.423778 22 H 3.827658 3.033607 3.827671 2.071660 2.071652 23 H 3.966379 2.969244 3.966366 2.071461 2.071467 21 22 23 21 C 0.000000 22 H 1.099780 0.000000 23 H 1.097208 1.801092 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 -0.771752 -0.705345 1.471875 2 6 0 -1.079578 -1.365594 0.295724 3 6 0 -1.079887 1.365657 0.295377 4 6 0 -0.771927 0.705769 1.471689 5 1 0 -0.315125 -1.245874 2.297636 6 1 0 -0.315464 1.246625 2.297328 7 6 0 -2.082488 -0.779127 -0.676042 8 1 0 -1.909498 -1.173699 -1.686298 9 1 0 -3.081142 -1.137982 -0.391236 10 6 0 -2.082541 0.778720 -0.676365 11 1 0 -1.909346 1.172891 -1.686745 12 1 0 -3.081291 1.137623 -0.391952 13 1 0 -0.935158 2.443319 0.238811 14 1 0 -0.934597 -2.443235 0.239413 15 6 0 0.743329 0.690983 -0.929768 16 1 0 0.415780 1.347049 -1.723154 17 6 0 0.743328 -0.691082 -0.929662 18 1 0 0.415812 -1.347236 -1.722992 19 8 0 1.823331 1.149186 -0.185989 20 8 0 1.823407 -1.149165 -0.185895 21 6 0 2.473593 0.000049 0.346749 22 1 0 3.531414 0.000069 0.045866 23 1 0 2.392246 0.000102 1.440938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282130 1.0116798 0.9432132 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 650.1600533465 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= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\endo\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.000022 0.008552 0.000005 Ang= -0.98 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=164757679. 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) = -500.490149044 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 0.000393825 -0.000460357 0.000595160 2 6 -0.000538828 -0.000001692 -0.000938034 3 6 -0.000537892 0.000003855 -0.000937127 4 6 0.000394021 0.000460435 0.000596218 5 1 0.000031392 -0.000000590 0.000052942 6 1 0.000031146 0.000000635 0.000052777 7 6 0.000502707 0.000109564 0.000203225 8 1 -0.000090940 -0.000019740 0.000022656 9 1 0.000050230 0.000022113 -0.000075391 10 6 0.000503055 -0.000109590 0.000203015 11 1 -0.000090844 0.000019480 0.000022784 12 1 0.000050156 -0.000021890 -0.000075276 13 1 0.000220303 -0.000046425 0.000261419 14 1 0.000222395 0.000046699 0.000262963 15 6 0.000669785 -0.001229171 0.000489961 16 1 -0.000240505 0.000255987 -0.000525815 17 6 0.000668433 0.001226156 0.000492094 18 1 -0.000239760 -0.000255597 -0.000525257 19 8 -0.000625362 0.000156387 0.000094259 20 8 -0.000624945 -0.000156206 0.000094286 21 6 -0.000493049 -0.000000141 0.000081866 22 1 -0.000063536 0.000000019 -0.000240628 23 1 -0.000191786 0.000000069 -0.000208099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229171 RMS 0.000401225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852543 RMS 0.000235949 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 --- -0.03882 0.00022 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03486 Eigenvalues --- 0.03606 0.04080 0.04361 0.04643 0.05189 Eigenvalues --- 0.05192 0.05464 0.07200 0.07242 0.07504 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09511 Eigenvalues --- 0.09514 0.10062 0.10656 0.10971 0.11802 Eigenvalues --- 0.11866 0.12689 0.14570 0.18644 0.19026 Eigenvalues --- 0.23549 0.25511 0.25893 0.26126 0.28658 Eigenvalues --- 0.29807 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32088 0.32739 0.33969 0.35272 0.35275 Eigenvalues --- 0.35973 0.36064 0.37505 0.38796 0.39117 Eigenvalues --- 0.41537 0.41742 0.43850 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D72 1 -0.56210 -0.56210 -0.17460 0.17458 0.15432 D76 R18 D1 D29 D35 1 -0.15432 0.12448 -0.11763 0.11762 -0.11192 RFO step: Lambda0=7.379941486D-06 Lambda=-1.89653672D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396447 RMS(Int)= 0.00047469 Iteration 2 RMS(Cart)= 0.00056898 RMS(Int)= 0.00011875 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61440 0.00051 0.00000 -0.00039 -0.00041 2.61399 R2 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R4 2.86223 0.00019 0.00000 0.00062 0.00065 2.86289 R5 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R6 4.34206 0.00051 0.00000 0.02178 0.02178 4.36384 R7 2.61439 0.00051 0.00000 -0.00035 -0.00037 2.61402 R8 2.86223 0.00019 0.00000 0.00065 0.00068 2.86291 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R10 4.34238 0.00050 0.00000 0.02098 0.02097 4.36335 R11 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R12 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R13 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R14 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R15 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R16 2.07629 0.00003 0.00000 0.00012 0.00012 2.07642 R17 2.04158 0.00014 0.00000 0.00089 0.00089 2.04247 R18 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R19 2.62499 0.00072 0.00000 0.00080 0.00081 2.62580 R20 2.04158 0.00014 0.00000 0.00087 0.00087 2.04246 R21 2.62502 0.00072 0.00000 0.00070 0.00071 2.62573 R22 2.69057 0.00008 0.00000 -0.00004 -0.00006 2.69051 R23 2.69055 0.00008 0.00000 0.00001 -0.00001 2.69055 R24 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 R25 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07314 A1 2.06815 0.00000 0.00000 0.00068 0.00070 2.06885 A2 2.09644 0.00003 0.00000 0.00033 0.00032 2.09676 A3 2.09118 -0.00003 0.00000 -0.00047 -0.00048 2.09069 A4 2.10363 -0.00013 0.00000 0.00029 0.00028 2.10391 A5 2.07909 -0.00001 0.00000 -0.00176 -0.00179 2.07730 A6 1.70799 0.00034 0.00000 -0.00036 -0.00033 1.70766 A7 2.02441 0.00000 0.00000 -0.00023 -0.00020 2.02421 A8 1.64034 -0.00002 0.00000 -0.00111 -0.00116 1.63919 A9 1.72878 -0.00001 0.00000 0.00576 0.00577 1.73455 A10 2.10369 -0.00013 0.00000 0.00017 0.00016 2.10385 A11 2.07908 -0.00001 0.00000 -0.00177 -0.00180 2.07728 A12 1.70789 0.00034 0.00000 -0.00015 -0.00012 1.70777 A13 2.02440 0.00000 0.00000 -0.00024 -0.00021 2.02419 A14 1.64025 -0.00002 0.00000 -0.00091 -0.00096 1.63929 A15 1.72889 -0.00001 0.00000 0.00566 0.00567 1.73456 A16 2.06817 0.00000 0.00000 0.00063 0.00065 2.06882 A17 2.09117 -0.00003 0.00000 -0.00046 -0.00047 2.09070 A18 2.09642 0.00003 0.00000 0.00036 0.00035 2.09678 A19 1.92491 -0.00007 0.00000 -0.00137 -0.00137 1.92355 A20 1.88501 0.00007 0.00000 0.00084 0.00085 1.88585 A21 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A22 1.83824 0.00000 0.00000 -0.00005 -0.00005 1.83819 A23 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93703 A24 1.90353 -0.00002 0.00000 0.00127 0.00127 1.90480 A25 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A26 1.92490 -0.00007 0.00000 -0.00136 -0.00135 1.92355 A27 1.88503 0.00007 0.00000 0.00080 0.00080 1.88583 A28 1.93808 0.00002 0.00000 -0.00107 -0.00106 1.93702 A29 1.90353 -0.00002 0.00000 0.00128 0.00128 1.90481 A30 1.83822 0.00000 0.00000 -0.00002 -0.00002 1.83820 A31 1.54348 -0.00001 0.00000 0.00378 0.00375 1.54722 A32 1.86875 -0.00012 0.00000 -0.00107 -0.00106 1.86769 A33 1.80756 0.00079 0.00000 0.00153 0.00165 1.80921 A34 2.22348 -0.00006 0.00000 -0.00608 -0.00602 2.21746 A35 2.01377 0.00004 0.00000 0.00355 0.00365 2.01742 A36 1.90691 -0.00029 0.00000 0.00027 0.00006 1.90696 A37 1.86879 -0.00012 0.00000 -0.00124 -0.00123 1.86755 A38 1.54361 -0.00001 0.00000 0.00348 0.00345 1.54705 A39 1.80751 0.00078 0.00000 0.00154 0.00166 1.80917 A40 2.22344 -0.00006 0.00000 -0.00595 -0.00588 2.21756 A41 1.90690 -0.00029 0.00000 0.00032 0.00011 1.90701 A42 2.01375 0.00004 0.00000 0.00362 0.00373 2.01748 A43 1.86420 0.00037 0.00000 0.00224 0.00142 1.86561 A44 1.86419 0.00037 0.00000 0.00224 0.00141 1.86561 A45 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A47 1.91691 0.00009 0.00000 -0.00177 -0.00161 1.91530 A48 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A49 1.91692 0.00009 0.00000 -0.00183 -0.00166 1.91526 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -0.58836 -0.00023 0.00000 0.00273 0.00273 -0.58563 D2 2.97852 0.00011 0.00000 0.00733 0.00731 2.98583 D3 1.14603 -0.00008 0.00000 0.00126 0.00122 1.14725 D4 2.80308 -0.00020 0.00000 0.00036 0.00037 2.80345 D5 0.08677 0.00014 0.00000 0.00495 0.00494 0.09172 D6 -1.74572 -0.00005 0.00000 -0.00112 -0.00114 -1.74686 D7 -0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00006 D8 -2.89256 0.00002 0.00000 -0.00246 -0.00245 -2.89501 D9 2.89250 -0.00002 0.00000 0.00245 0.00244 2.89494 D10 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D11 2.73563 0.00020 0.00000 -0.00499 -0.00499 2.73065 D12 -1.54728 0.00020 0.00000 -0.00530 -0.00530 -1.55258 D13 0.55762 0.00022 0.00000 -0.00287 -0.00287 0.55475 D14 -0.81854 -0.00014 0.00000 -0.00981 -0.00981 -0.82835 D15 1.18174 -0.00014 0.00000 -0.01012 -0.01012 1.17162 D16 -2.99655 -0.00012 0.00000 -0.00769 -0.00770 -3.00424 D17 0.96323 -0.00016 0.00000 -0.00393 -0.00394 0.95930 D18 2.96350 -0.00016 0.00000 -0.00424 -0.00425 2.95926 D19 -1.21478 -0.00014 0.00000 -0.00181 -0.00182 -1.21660 D20 -0.99284 0.00011 0.00000 0.00003 0.00006 -0.99278 D21 3.04163 0.00020 0.00000 0.00534 0.00532 3.04695 D22 1.02134 0.00009 0.00000 0.00058 0.00044 1.02178 D23 1.12909 0.00003 0.00000 0.00003 0.00006 1.12915 D24 -1.11962 0.00012 0.00000 0.00535 0.00532 -1.11430 D25 -3.13991 0.00001 0.00000 0.00059 0.00043 -3.13947 D26 -3.10989 0.00003 0.00000 0.00047 0.00053 -3.10937 D27 0.92458 0.00012 0.00000 0.00579 0.00579 0.93036 D28 -1.09571 0.00001 0.00000 0.00103 0.00090 -1.09481 D29 0.58827 0.00023 0.00000 -0.00248 -0.00248 0.58580 D30 -2.80315 0.00020 0.00000 -0.00016 -0.00018 -2.80332 D31 -2.97851 -0.00011 0.00000 -0.00743 -0.00741 -2.98592 D32 -0.08674 -0.00014 0.00000 -0.00511 -0.00511 -0.09185 D33 -1.14595 0.00008 0.00000 -0.00134 -0.00131 -1.14726 D34 1.74581 0.00005 0.00000 0.00097 0.00099 1.74681 D35 -0.55728 -0.00022 0.00000 0.00222 0.00223 -0.55505 D36 -2.73529 -0.00020 0.00000 0.00435 0.00435 -2.73094 D37 1.54764 -0.00020 0.00000 0.00464 0.00464 1.55228 D38 2.99680 0.00011 0.00000 0.00738 0.00739 3.00420 D39 0.81879 0.00014 0.00000 0.00951 0.00951 0.82831 D40 -1.18147 0.00013 0.00000 0.00980 0.00980 -1.17166 D41 1.21496 0.00014 0.00000 0.00152 0.00153 1.21649 D42 -0.96305 0.00016 0.00000 0.00364 0.00365 -0.95940 D43 -2.96331 0.00016 0.00000 0.00394 0.00394 -2.95937 D44 -3.04142 -0.00020 0.00000 -0.00566 -0.00564 -3.04706 D45 0.99307 -0.00011 0.00000 -0.00035 -0.00039 0.99268 D46 -1.02114 -0.00009 0.00000 -0.00090 -0.00076 -1.02190 D47 1.11981 -0.00012 0.00000 -0.00563 -0.00560 1.11422 D48 -1.12889 -0.00003 0.00000 -0.00031 -0.00034 -1.12923 D49 3.14009 -0.00001 0.00000 -0.00087 -0.00071 3.13938 D50 -0.92437 -0.00012 0.00000 -0.00609 -0.00609 -0.93046 D51 3.11011 -0.00003 0.00000 -0.00078 -0.00083 3.10928 D52 1.09591 -0.00001 0.00000 -0.00133 -0.00120 1.09470 D53 -0.00022 0.00000 0.00000 0.00039 0.00039 0.00017 D54 2.17058 -0.00007 0.00000 -0.00190 -0.00190 2.16868 D55 -2.09452 -0.00007 0.00000 -0.00177 -0.00177 -2.09628 D56 -2.17103 0.00007 0.00000 0.00269 0.00269 -2.16834 D57 -0.00023 0.00000 0.00000 0.00040 0.00040 0.00017 D58 2.01786 0.00000 0.00000 0.00053 0.00053 2.01839 D59 2.09405 0.00007 0.00000 0.00260 0.00259 2.09665 D60 -2.01833 0.00000 0.00000 0.00031 0.00031 -2.01803 D61 -0.00025 0.00000 0.00000 0.00044 0.00044 0.00019 D62 -0.00013 0.00000 0.00000 0.00019 0.00019 0.00006 D63 1.77098 -0.00014 0.00000 0.00104 0.00103 1.77200 D64 -1.94688 -0.00071 0.00000 -0.00113 -0.00118 -1.94806 D65 -1.77105 0.00014 0.00000 -0.00114 -0.00113 -1.77218 D66 0.00006 0.00000 0.00000 -0.00029 -0.00029 -0.00023 D67 2.56538 -0.00058 0.00000 -0.00246 -0.00250 2.56289 D68 1.94666 0.00071 0.00000 0.00155 0.00160 1.94826 D69 -2.56541 0.00058 0.00000 0.00240 0.00243 -2.56297 D70 -0.00009 0.00000 0.00000 0.00023 0.00023 0.00015 D71 1.93562 0.00018 0.00000 0.04139 0.04137 1.97700 D72 -2.69330 0.00058 0.00000 0.04747 0.04752 -2.64578 D73 -0.05127 0.00006 0.00000 0.04175 0.04176 -0.00951 D74 -1.93550 -0.00019 0.00000 -0.04160 -0.04158 -1.97708 D75 0.05140 -0.00006 0.00000 -0.04212 -0.04212 0.00928 D76 2.69330 -0.00058 0.00000 -0.04736 -0.04741 2.64589 D77 0.08212 -0.00009 0.00000 -0.06705 -0.06704 0.01508 D78 2.16408 -0.00022 0.00000 -0.06449 -0.06458 2.09950 D79 -2.00427 -0.00016 0.00000 -0.06475 -0.06465 -2.06892 D80 -0.08217 0.00009 0.00000 0.06719 0.06718 -0.01499 D81 -2.16413 0.00022 0.00000 0.06463 0.06472 -2.09941 D82 2.00421 0.00016 0.00000 0.06492 0.06483 2.06903 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178930 0.001800 NO RMS Displacement 0.023922 0.001200 NO Predicted change in Energy=-9.489478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728970 0.705500 1.518038 2 6 0 1.079199 1.366570 0.354532 3 6 0 1.079244 -1.366501 0.353890 4 6 0 0.729022 -0.705990 1.517734 5 1 0 0.244556 1.245548 2.328141 6 1 0 0.244660 -1.246431 2.327605 7 6 0 2.114441 0.779393 -0.582828 8 1 0 1.973271 1.172865 -1.598481 9 1 0 3.103217 1.139632 -0.266756 10 6 0 2.114562 -0.778833 -0.583097 11 1 0 1.973626 -1.171967 -1.598912 12 1 0 3.103328 -1.139036 -0.266961 13 1 0 0.942157 -2.445221 0.297025 14 1 0 0.941951 2.445291 0.298110 15 6 0 -0.708348 -0.691012 -0.942118 16 1 0 -0.351844 -1.342036 -1.727779 17 6 0 -0.708548 0.691299 -0.941841 18 1 0 -0.352076 1.342819 -1.727096 19 8 0 -1.815455 -1.149675 -0.238775 20 8 0 -1.815638 1.149408 -0.238184 21 6 0 -2.517600 -0.000320 0.222802 22 1 0 -3.540089 -0.000299 -0.185151 23 1 0 -2.548413 -0.000585 1.319426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383264 0.000000 3 C 2.402316 2.733071 0.000000 4 C 1.411490 2.402326 1.383280 0.000000 5 H 1.087463 2.146254 3.378930 2.167940 0.000000 6 H 2.167946 3.378941 2.146275 1.087462 2.491979 7 C 2.517663 1.514974 2.560066 2.922005 3.491061 8 H 3.388127 2.156651 3.325570 3.845653 4.290931 9 H 3.001834 2.129354 3.280606 3.496789 3.862207 10 C 2.921964 2.560054 1.514987 2.517642 4.008783 11 H 3.845702 3.325674 2.156663 3.388164 4.925017 12 H 3.496585 3.280459 2.129346 3.001666 4.537992 13 H 3.385759 3.814687 1.088881 2.135528 4.270111 14 H 2.135523 1.088880 3.814672 3.385764 2.459018 15 C 3.173089 3.018323 2.308983 2.849057 3.918275 16 H 3.986965 3.704112 2.526253 3.479394 4.847862 17 C 2.849152 2.309246 3.018221 3.173095 3.450852 18 H 3.479329 2.526320 3.703998 3.986893 4.100046 19 O 3.605852 3.881047 2.962692 3.123546 4.070601 20 O 3.123524 2.962862 3.880810 3.605696 3.292364 21 C 3.565956 3.850027 3.849795 3.565862 3.689735 22 H 4.650148 4.847413 4.847196 4.650067 4.710871 23 H 3.358459 3.994960 3.994731 3.358348 3.220408 6 7 8 9 10 6 H 0.000000 7 C 4.008823 0.000000 8 H 4.924961 1.098317 0.000000 9 H 4.538210 1.098796 1.746819 0.000000 10 C 3.491041 1.558226 2.204562 2.181288 0.000000 11 H 4.290967 2.204554 2.344832 2.897258 1.098315 12 H 3.862032 2.181294 2.897389 2.278669 1.098793 13 H 2.459035 3.542108 4.212681 4.223648 2.219459 14 H 4.270114 2.219459 2.505942 2.587448 3.542106 15 C 3.450768 3.203017 3.331055 4.281986 2.847004 16 H 4.100134 3.448758 3.427477 4.497856 2.776806 17 C 3.918250 2.847089 2.802719 3.896960 3.203114 18 H 4.847774 2.776780 2.335094 3.756718 3.448833 19 O 3.292377 4.391328 4.647303 5.425407 3.962463 20 O 4.070399 3.962475 4.025765 4.918947 4.391304 21 C 3.689589 4.765795 4.986117 5.756105 4.765762 22 H 4.710744 5.721868 5.811278 6.740892 5.721849 23 H 3.220220 5.095993 5.507884 5.979715 5.095940 11 12 13 14 15 11 H 0.000000 12 H 1.746827 0.000000 13 H 2.505929 2.587443 0.000000 14 H 4.212789 4.223536 4.890512 0.000000 15 C 2.802798 3.896850 2.708669 3.754737 0.000000 16 H 2.335238 3.756782 2.644104 4.485752 1.080829 17 C 3.331299 4.282054 3.754646 2.708895 1.382311 18 H 3.427750 4.497935 4.485683 2.644127 2.208980 19 O 4.025866 4.918875 3.093532 4.562380 1.389513 20 O 4.647459 5.425314 4.562152 3.093738 2.260257 21 C 4.986232 5.755986 4.237094 4.237356 2.259975 22 H 5.811418 6.740802 5.128417 5.128658 3.011451 23 H 5.507963 5.979538 4.382422 4.382697 2.996182 16 17 18 19 20 16 H 0.000000 17 C 2.208933 0.000000 18 H 2.684855 1.080822 0.000000 19 O 2.096734 2.260250 3.251016 0.000000 20 O 3.250981 1.389477 2.096731 2.299083 0.000000 21 C 3.208655 2.259956 3.208680 1.423755 1.423775 22 H 3.787462 3.011397 3.787478 2.073235 2.073252 23 H 3.988717 2.996187 3.988725 2.070175 2.070167 21 22 23 21 C 0.000000 22 H 1.100867 0.000000 23 H 1.097056 1.801991 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 -0.795428 -0.705862 1.472161 2 6 0 -1.092101 -1.366554 0.293649 3 6 0 -1.091832 1.366517 0.293810 4 6 0 -0.795319 0.705628 1.472270 5 1 0 -0.348658 -1.246201 2.303428 6 1 0 -0.348479 1.245778 2.303622 7 6 0 -2.083290 -0.778986 -0.689943 8 1 0 -1.895819 -1.172180 -1.698185 9 1 0 -3.085535 -1.139200 -0.419567 10 6 0 -2.083238 0.779240 -0.689758 11 1 0 -1.895911 1.172652 -1.697941 12 1 0 -3.085400 1.139468 -0.419106 13 1 0 -0.952174 2.445237 0.243596 14 1 0 -0.952525 -2.445275 0.243250 15 6 0 0.753138 0.691194 -0.919215 16 1 0 0.433037 1.342486 -1.720179 17 6 0 0.753182 -0.691118 -0.919336 18 1 0 0.432960 -1.342369 -1.720277 19 8 0 1.826938 1.149523 -0.165799 20 8 0 1.826855 -1.149560 -0.165876 21 6 0 2.507101 -0.000047 0.327096 22 1 0 3.547191 -0.000070 -0.033627 23 1 0 2.487685 -0.000103 1.423981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294133 1.0021356 0.9342856 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 648.8484840901 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\endo\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000101 0.002199 0.000035 Ang= -0.25 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=164757679. 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) = -500.490276841 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 0.000114643 0.000065549 -0.000096042 2 6 0.000050408 0.000024708 0.000087324 3 6 0.000056647 -0.000021629 0.000093482 4 6 0.000113391 -0.000067369 -0.000101563 5 1 -0.000004754 0.000016140 -0.000026396 6 1 -0.000005911 -0.000015856 -0.000026756 7 6 -0.000066391 -0.000080485 -0.000035835 8 1 0.000024748 -0.000015293 0.000009847 9 1 -0.000042180 -0.000015327 0.000016344 10 6 -0.000071771 0.000079163 -0.000036206 11 1 0.000024831 0.000015169 0.000009542 12 1 -0.000041622 0.000015432 0.000016551 13 1 -0.000003757 0.000013047 -0.000035383 14 1 -0.000001413 -0.000012460 -0.000033811 15 6 -0.000099882 0.000197067 -0.000092006 16 1 0.000049141 -0.000072786 0.000106035 17 6 -0.000085133 -0.000198057 -0.000082616 18 1 0.000047069 0.000072272 0.000103556 19 8 0.000060452 0.000158526 0.000188156 20 8 0.000049296 -0.000160380 0.000187384 21 6 -0.000012598 0.000002348 0.000306036 22 1 0.000007697 0.000000256 -0.000180924 23 1 -0.000162910 -0.000000038 -0.000376719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376719 RMS 0.000099550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371596 RMS 0.000069835 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02832 0.03216 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05189 Eigenvalues --- 0.05189 0.05474 0.07199 0.07205 0.07503 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09505 Eigenvalues --- 0.09513 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18640 0.19003 Eigenvalues --- 0.23519 0.25511 0.25893 0.26095 0.28658 Eigenvalues --- 0.29781 0.29951 0.30414 0.31514 0.31907 Eigenvalues --- 0.32076 0.32721 0.33950 0.35272 0.35275 Eigenvalues --- 0.35973 0.36063 0.37483 0.38796 0.39113 Eigenvalues --- 0.41535 0.41728 0.43841 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 -0.56187 -0.56185 -0.17436 0.17435 0.15274 D76 R18 D1 D29 D35 1 -0.15272 0.12458 -0.11760 0.11760 -0.11188 RFO step: Lambda0=2.231483044D-07 Lambda=-1.56458806D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03941566 RMS(Int)= 0.00175811 Iteration 2 RMS(Cart)= 0.00212004 RMS(Int)= 0.00049823 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00049823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61399 -0.00015 0.00000 0.00016 0.00008 2.61407 R2 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R3 2.05501 -0.00001 0.00000 -0.00035 -0.00035 2.05465 R4 2.86289 -0.00005 0.00000 -0.00002 0.00009 2.86298 R5 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05778 R6 4.36384 0.00002 0.00000 -0.00582 -0.00585 4.35799 R7 2.61402 -0.00015 0.00000 -0.00017 -0.00024 2.61378 R8 2.86291 -0.00005 0.00000 -0.00025 -0.00014 2.86277 R9 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05776 R10 4.36335 0.00002 0.00000 -0.00019 -0.00023 4.36311 R11 2.05500 -0.00001 0.00000 -0.00033 -0.00033 2.05468 R12 2.07552 -0.00002 0.00000 0.00006 0.00006 2.07558 R13 2.07642 -0.00004 0.00000 -0.00020 -0.00020 2.07622 R14 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R15 2.07551 -0.00002 0.00000 0.00010 0.00010 2.07561 R16 2.07642 -0.00004 0.00000 -0.00015 -0.00015 2.07627 R17 2.04247 -0.00002 0.00000 0.00049 0.00049 2.04296 R18 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R19 2.62580 0.00005 0.00000 -0.00033 -0.00031 2.62549 R20 2.04246 -0.00002 0.00000 0.00061 0.00061 2.04307 R21 2.62573 0.00005 0.00000 0.00039 0.00043 2.62616 R22 2.69051 -0.00011 0.00000 -0.00251 -0.00261 2.68790 R23 2.69055 -0.00012 0.00000 -0.00292 -0.00300 2.68754 R24 2.08034 0.00006 0.00000 0.00402 0.00402 2.08435 R25 2.07314 -0.00037 0.00000 -0.00252 -0.00252 2.07061 A1 2.06885 0.00000 0.00000 -0.00034 -0.00026 2.06859 A2 2.09676 -0.00003 0.00000 0.00047 0.00043 2.09720 A3 2.09069 0.00002 0.00000 0.00052 0.00047 2.09116 A4 2.10391 -0.00002 0.00000 0.00033 0.00029 2.10420 A5 2.07730 0.00002 0.00000 -0.00018 -0.00028 2.07701 A6 1.70766 0.00006 0.00000 -0.00231 -0.00219 1.70547 A7 2.02421 0.00000 0.00000 -0.00100 -0.00086 2.02335 A8 1.63919 -0.00007 0.00000 0.00278 0.00262 1.64180 A9 1.73455 0.00000 0.00000 0.00170 0.00173 1.73628 A10 2.10385 -0.00002 0.00000 0.00105 0.00101 2.10486 A11 2.07728 0.00002 0.00000 0.00000 -0.00010 2.07718 A12 1.70777 0.00006 0.00000 -0.00362 -0.00350 1.70427 A13 2.02419 0.00000 0.00000 -0.00083 -0.00068 2.02351 A14 1.63929 -0.00007 0.00000 0.00156 0.00139 1.64069 A15 1.73456 0.00000 0.00000 0.00169 0.00172 1.73629 A16 2.06882 0.00001 0.00000 0.00002 0.00010 2.06892 A17 2.09070 0.00002 0.00000 0.00043 0.00037 2.09107 A18 2.09678 -0.00003 0.00000 0.00031 0.00027 2.09705 A19 1.92355 0.00002 0.00000 -0.00018 -0.00017 1.92338 A20 1.88585 -0.00003 0.00000 -0.00009 -0.00008 1.88578 A21 1.96898 0.00001 0.00000 0.00001 -0.00003 1.96894 A22 1.83819 0.00001 0.00000 0.00001 0.00000 1.83819 A23 1.93703 -0.00001 0.00000 -0.00010 -0.00006 1.93696 A24 1.90480 0.00000 0.00000 0.00036 0.00035 1.90515 A25 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A26 1.92355 0.00002 0.00000 -0.00023 -0.00022 1.92333 A27 1.88583 -0.00003 0.00000 0.00016 0.00017 1.88600 A28 1.93702 -0.00001 0.00000 -0.00001 0.00003 1.93705 A29 1.90481 0.00000 0.00000 0.00026 0.00025 1.90506 A30 1.83820 0.00001 0.00000 -0.00019 -0.00019 1.83801 A31 1.54722 -0.00014 0.00000 -0.00196 -0.00207 1.54516 A32 1.86769 0.00000 0.00000 -0.00063 -0.00061 1.86708 A33 1.80921 0.00017 0.00000 -0.00689 -0.00636 1.80285 A34 2.21746 0.00009 0.00000 0.00137 0.00161 2.21907 A35 2.01742 -0.00004 0.00000 0.00434 0.00480 2.02222 A36 1.90696 -0.00005 0.00000 -0.00048 -0.00138 1.90558 A37 1.86755 0.00000 0.00000 0.00083 0.00085 1.86840 A38 1.54705 -0.00014 0.00000 -0.00003 -0.00014 1.54692 A39 1.80917 0.00018 0.00000 -0.00670 -0.00617 1.80300 A40 2.21756 0.00009 0.00000 0.00033 0.00057 2.21813 A41 1.90701 -0.00006 0.00000 -0.00096 -0.00184 1.90517 A42 2.01748 -0.00004 0.00000 0.00377 0.00424 2.02171 A43 1.86561 0.00011 0.00000 0.00166 -0.00180 1.86381 A44 1.86561 0.00010 0.00000 0.00173 -0.00168 1.86393 A45 1.87945 -0.00010 0.00000 0.00053 -0.00217 1.87728 A46 1.91551 -0.00001 0.00000 0.00207 0.00270 1.91821 A47 1.91530 0.00006 0.00000 -0.00218 -0.00148 1.91382 A48 1.91551 -0.00001 0.00000 0.00208 0.00271 1.91822 A49 1.91526 0.00006 0.00000 -0.00179 -0.00108 1.91418 A50 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 D1 -0.58563 0.00000 0.00000 0.00010 0.00009 -0.58553 D2 2.98583 0.00000 0.00000 0.00258 0.00252 2.98834 D3 1.14725 -0.00004 0.00000 0.00204 0.00190 1.14915 D4 2.80345 0.00002 0.00000 -0.00293 -0.00289 2.80056 D5 0.09172 0.00001 0.00000 -0.00045 -0.00046 0.09125 D6 -1.74686 -0.00003 0.00000 -0.00099 -0.00108 -1.74794 D7 -0.00006 0.00000 0.00000 0.00049 0.00049 0.00043 D8 -2.89501 0.00002 0.00000 -0.00298 -0.00293 -2.89794 D9 2.89494 -0.00002 0.00000 0.00350 0.00345 2.89839 D10 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D11 2.73065 0.00001 0.00000 0.00067 0.00067 2.73131 D12 -1.55258 0.00001 0.00000 0.00053 0.00054 -1.55204 D13 0.55475 0.00000 0.00000 0.00093 0.00090 0.55565 D14 -0.82835 0.00002 0.00000 -0.00156 -0.00156 -0.82991 D15 1.17162 0.00002 0.00000 -0.00169 -0.00169 1.16993 D16 -3.00424 0.00001 0.00000 -0.00129 -0.00133 -3.00557 D17 0.95930 -0.00002 0.00000 0.00161 0.00157 0.96087 D18 2.95926 -0.00001 0.00000 0.00148 0.00145 2.96070 D19 -1.21660 -0.00003 0.00000 0.00187 0.00181 -1.21479 D20 -0.99278 0.00003 0.00000 -0.00077 -0.00061 -0.99339 D21 3.04695 -0.00001 0.00000 -0.00128 -0.00135 3.04561 D22 1.02178 0.00005 0.00000 -0.00455 -0.00512 1.01666 D23 1.12915 0.00001 0.00000 -0.00025 -0.00014 1.12901 D24 -1.11430 -0.00003 0.00000 -0.00076 -0.00088 -1.11518 D25 -3.13947 0.00003 0.00000 -0.00403 -0.00466 3.13905 D26 -3.10937 0.00000 0.00000 -0.00038 -0.00016 -3.10952 D27 0.93036 -0.00004 0.00000 -0.00090 -0.00089 0.92947 D28 -1.09481 0.00001 0.00000 -0.00417 -0.00467 -1.09948 D29 0.58580 0.00000 0.00000 -0.00191 -0.00190 0.58390 D30 -2.80332 -0.00002 0.00000 0.00159 0.00155 -2.80177 D31 -2.98592 0.00000 0.00000 -0.00153 -0.00147 -2.98739 D32 -0.09185 -0.00001 0.00000 0.00197 0.00198 -0.08988 D33 -1.14726 0.00004 0.00000 -0.00175 -0.00161 -1.14887 D34 1.74681 0.00003 0.00000 0.00175 0.00184 1.74865 D35 -0.55505 0.00000 0.00000 0.00270 0.00273 -0.55232 D36 -2.73094 -0.00001 0.00000 0.00288 0.00288 -2.72806 D37 1.55228 -0.00001 0.00000 0.00313 0.00313 1.55541 D38 3.00420 -0.00001 0.00000 0.00216 0.00219 3.00639 D39 0.82831 -0.00002 0.00000 0.00234 0.00235 0.83065 D40 -1.17166 -0.00002 0.00000 0.00260 0.00260 -1.16907 D41 1.21649 0.00003 0.00000 -0.00040 -0.00034 1.21615 D42 -0.95940 0.00002 0.00000 -0.00022 -0.00019 -0.95959 D43 -2.95937 0.00002 0.00000 0.00004 0.00006 -2.95931 D44 -3.04706 0.00001 0.00000 0.00281 0.00287 -3.04419 D45 0.99268 -0.00003 0.00000 0.00222 0.00206 0.99474 D46 -1.02190 -0.00005 0.00000 0.00615 0.00673 -1.01517 D47 1.11422 0.00003 0.00000 0.00202 0.00214 1.11636 D48 -1.12923 -0.00001 0.00000 0.00143 0.00132 -1.12791 D49 3.13938 -0.00003 0.00000 0.00536 0.00599 -3.13781 D50 -0.93046 0.00004 0.00000 0.00226 0.00225 -0.92821 D51 3.10928 0.00000 0.00000 0.00166 0.00143 3.11071 D52 1.09470 -0.00002 0.00000 0.00559 0.00610 1.10080 D53 0.00017 0.00000 0.00000 -0.00213 -0.00213 -0.00196 D54 2.16868 0.00003 0.00000 -0.00243 -0.00242 2.16626 D55 -2.09628 0.00002 0.00000 -0.00251 -0.00249 -2.09877 D56 -2.16834 -0.00003 0.00000 -0.00182 -0.00183 -2.17017 D57 0.00017 0.00000 0.00000 -0.00212 -0.00212 -0.00195 D58 2.01839 0.00000 0.00000 -0.00220 -0.00220 2.01619 D59 2.09665 -0.00002 0.00000 -0.00199 -0.00201 2.09464 D60 -2.01803 0.00000 0.00000 -0.00229 -0.00230 -2.02032 D61 0.00019 0.00000 0.00000 -0.00237 -0.00237 -0.00218 D62 0.00006 0.00000 0.00000 -0.00084 -0.00084 -0.00078 D63 1.77200 -0.00014 0.00000 -0.00004 -0.00006 1.77195 D64 -1.94806 -0.00018 0.00000 0.00696 0.00673 -1.94133 D65 -1.77218 0.00015 0.00000 0.00167 0.00168 -1.77050 D66 -0.00023 0.00000 0.00000 0.00247 0.00247 0.00224 D67 2.56289 -0.00003 0.00000 0.00947 0.00926 2.57215 D68 1.94826 0.00018 0.00000 -0.00936 -0.00914 1.93912 D69 -2.56297 0.00003 0.00000 -0.00855 -0.00835 -2.57133 D70 0.00015 0.00000 0.00000 -0.00156 -0.00156 -0.00142 D71 1.97700 0.00013 0.00000 0.08305 0.08289 2.05988 D72 -2.64578 0.00005 0.00000 0.07859 0.07866 -2.56711 D73 -0.00951 0.00007 0.00000 0.08735 0.08724 0.07773 D74 -1.97708 -0.00013 0.00000 -0.08214 -0.08198 -2.05906 D75 0.00928 -0.00006 0.00000 -0.08488 -0.08478 -0.07550 D76 2.64589 -0.00005 0.00000 -0.07982 -0.07991 2.56598 D77 0.01508 -0.00011 0.00000 -0.13825 -0.13816 -0.12308 D78 2.09950 -0.00019 0.00000 -0.13426 -0.13464 1.96486 D79 -2.06892 -0.00016 0.00000 -0.13516 -0.13474 -2.20366 D80 -0.01499 0.00010 0.00000 0.13732 0.13723 0.12224 D81 -2.09941 0.00019 0.00000 0.13334 0.13372 -1.96569 D82 2.06903 0.00016 0.00000 0.13399 0.13356 2.20260 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300800 0.001800 NO RMS Displacement 0.039301 0.001200 NO Predicted change in Energy=-9.004947D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757715 0.705095 1.524834 2 6 0 1.093037 1.366003 0.356802 3 6 0 1.095182 -1.366644 0.356863 4 6 0 0.758612 -0.706202 1.524614 5 1 0 0.285765 1.245256 2.341939 6 1 0 0.287305 -1.247141 2.341590 7 6 0 2.116689 0.779343 -0.593598 8 1 0 1.962697 1.173279 -1.607242 9 1 0 3.109109 1.139752 -0.289745 10 6 0 2.116809 -0.778569 -0.594665 11 1 0 1.960900 -1.171236 -1.608527 12 1 0 3.109996 -1.139154 -0.293450 13 1 0 0.959298 -2.445681 0.302404 14 1 0 0.956637 2.445009 0.302875 15 6 0 -0.712869 -0.691166 -0.910226 16 1 0 -0.367962 -1.344004 -1.699905 17 6 0 -0.712007 0.691135 -0.909961 18 1 0 -0.367789 1.343070 -1.700768 19 8 0 -1.803175 -1.147120 -0.179726 20 8 0 -1.803215 1.147743 -0.180539 21 6 0 -2.554204 0.000548 0.197053 22 1 0 -3.526748 0.000370 -0.323283 23 1 0 -2.707590 0.000731 1.281984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383307 0.000000 3 C 2.402112 2.732648 0.000000 4 C 1.411298 2.402011 1.383150 0.000000 5 H 1.087276 2.146400 3.379009 2.167900 0.000000 6 H 2.167856 3.378920 2.146180 1.087288 2.492397 7 C 2.517951 1.515023 2.559709 2.921992 3.490950 8 H 3.388374 2.156600 3.325884 3.845880 4.291073 9 H 3.001779 2.129263 3.279638 3.496324 3.861109 10 C 2.922443 2.559802 1.514913 2.518190 4.009018 11 H 3.845286 3.324648 2.156481 3.387967 4.924600 12 H 3.498662 3.281274 2.129351 3.003633 4.539489 13 H 3.385611 3.814417 1.088922 2.135383 4.270405 14 H 2.135429 1.088930 3.814553 3.385557 2.459117 15 C 3.168861 3.016389 2.308860 2.844983 3.914533 16 H 3.983076 3.702526 2.524202 3.474692 4.844390 17 C 2.844030 2.306148 3.017488 3.168979 3.446368 18 H 3.475382 2.523516 3.703603 3.983891 4.096361 19 O 3.590876 3.871911 2.955773 3.108366 4.055358 20 O 3.108472 2.953752 3.874487 3.592717 3.276620 21 C 3.637059 3.897736 3.900355 3.638223 3.770312 22 H 4.718983 4.865170 4.867603 4.719987 4.815433 23 H 3.544495 4.143029 4.145677 3.545868 3.410647 6 7 8 9 10 6 H 0.000000 7 C 4.008566 0.000000 8 H 4.925307 1.098351 0.000000 9 H 4.536933 1.098690 1.746765 0.000000 10 C 3.491166 1.557912 2.204262 2.181190 0.000000 11 H 4.290699 2.204338 2.344516 2.897971 1.098368 12 H 3.862989 2.181141 2.896496 2.278909 1.098714 13 H 2.458933 3.541631 4.213126 4.222281 2.218970 14 H 4.270402 2.218970 2.505595 2.586123 3.541615 15 C 3.447283 3.204535 3.334763 4.283081 2.848561 16 H 4.095416 3.450508 3.431803 4.499735 2.777654 17 C 3.915115 2.847699 2.805834 3.897032 3.203380 18 H 4.845513 2.777812 2.338533 3.757811 3.449354 19 O 3.276758 4.387241 4.647994 5.419633 3.959076 20 O 4.057940 3.958785 4.027186 4.913544 4.387341 21 C 3.772259 4.800925 5.003316 5.797230 4.801271 22 H 4.817139 5.703354 5.758322 6.733047 5.703519 23 H 3.413113 5.234282 5.615521 6.132021 5.234878 11 12 13 14 15 11 H 0.000000 12 H 1.746676 0.000000 13 H 2.505808 2.586031 0.000000 14 H 4.211797 4.223598 4.890691 0.000000 15 C 2.804841 3.898129 2.710155 3.754259 0.000000 16 H 2.337049 3.757163 2.642831 4.485790 1.081088 17 C 3.331794 4.282260 3.755358 2.707659 1.382302 18 H 3.428270 4.498551 4.486479 2.642529 2.209560 19 O 4.026203 4.914493 3.090302 4.555531 1.389349 20 O 4.646006 5.420543 4.558224 3.087616 2.258956 21 C 5.001935 5.798506 4.282503 4.279321 2.257221 22 H 5.756630 6.733927 5.147744 5.144810 2.956457 23 H 5.614567 6.133974 4.515593 4.512173 3.043586 16 17 18 19 20 16 H 0.000000 17 C 2.210016 0.000000 18 H 2.687074 1.081148 0.000000 19 O 2.099891 2.258999 3.251915 0.000000 20 O 3.252264 1.389705 2.099927 2.294864 0.000000 21 C 3.191539 2.257450 3.191316 1.422375 1.422187 22 H 3.698697 2.957045 3.698558 2.075584 2.075429 23 H 4.021670 3.043622 4.021611 2.066913 2.067004 21 22 23 21 C 0.000000 22 H 1.102992 0.000000 23 H 1.095720 1.802194 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 -0.810039 -0.704255 1.471258 2 6 0 -1.098214 -1.366099 0.291235 3 6 0 -1.101196 1.366546 0.289245 4 6 0 -0.811358 0.707041 1.469988 5 1 0 -0.370952 -1.243681 2.306957 6 1 0 -0.373240 1.248714 2.304756 7 6 0 -2.083248 -0.780453 -0.699734 8 1 0 -1.888752 -1.175053 -1.706132 9 1 0 -3.086908 -1.140980 -0.435523 10 6 0 -2.083803 0.777457 -0.701925 11 1 0 -1.887622 1.169461 -1.709029 12 1 0 -3.088343 1.137922 -0.440899 13 1 0 -0.963575 2.445590 0.239485 14 1 0 -0.959438 -2.445098 0.243577 15 6 0 0.756253 0.690778 -0.904094 16 1 0 0.442978 1.342943 -1.707394 17 6 0 0.755804 -0.691523 -0.902870 18 1 0 0.443661 -1.344131 -1.706332 19 8 0 1.816356 1.147613 -0.130935 20 8 0 1.817130 -1.147250 -0.130097 21 6 0 2.552079 0.000461 0.276380 22 1 0 3.544640 0.000597 -0.204677 23 1 0 2.661987 0.001096 1.366574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399468 0.9975066 0.9284133 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 648.5645799285 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\endo\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000480 0.000521 -0.000185 Ang= 0.08 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=164757679. 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) = -500.490424132 A.U. after 12 cycles NFock= 12 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 0.000103258 0.000195698 -0.000162686 2 6 0.000046073 0.000038710 0.000170489 3 6 -0.000007516 -0.000061409 0.000113762 4 6 0.000112556 -0.000179303 -0.000112348 5 1 -0.000138065 -0.000005099 -0.000062990 6 1 -0.000130279 0.000003555 -0.000060818 7 6 -0.000228976 -0.000068143 -0.000068124 8 1 -0.000007696 -0.000021097 0.000004730 9 1 -0.000003409 0.000023502 0.000034016 10 6 -0.000184470 0.000075673 -0.000064871 11 1 -0.000008449 0.000021757 0.000006851 12 1 -0.000008190 -0.000024348 0.000032575 13 1 -0.000025328 0.000010237 -0.000005713 14 1 -0.000046686 -0.000015166 -0.000019379 15 6 0.000195546 -0.000037252 -0.000554736 16 1 0.000184344 0.000020176 0.000071108 17 6 0.000049561 0.000043376 -0.000626536 18 1 0.000203920 -0.000014412 0.000092572 19 8 -0.000234183 -0.000459284 0.000785431 20 8 -0.000126922 0.000479902 0.000790444 21 6 -0.000054611 -0.000026648 0.000167878 22 1 0.000221187 -0.000004340 -0.000314186 23 1 0.000088333 0.000003914 -0.000217470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790444 RMS 0.000214086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000470082 RMS 0.000106838 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00007 0.00022 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02832 0.03217 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05189 Eigenvalues --- 0.05189 0.05474 0.07200 0.07205 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09507 0.10038 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18992 Eigenvalues --- 0.23391 0.25508 0.25892 0.25957 0.28657 Eigenvalues --- 0.29609 0.29902 0.30413 0.31512 0.31906 Eigenvalues --- 0.32033 0.32720 0.33947 0.35271 0.35274 Eigenvalues --- 0.35973 0.36063 0.37399 0.38795 0.39100 Eigenvalues --- 0.41532 0.41666 0.43839 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D76 1 -0.56179 -0.56172 -0.17479 0.17472 -0.15238 D72 R18 D29 D1 D35 1 0.15230 0.12434 0.11766 -0.11763 -0.11195 RFO step: Lambda0=5.623848182D-09 Lambda=-4.53183445D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05917125 RMS(Int)= 0.03283464 Iteration 2 RMS(Cart)= 0.04449500 RMS(Int)= 0.00460252 Iteration 3 RMS(Cart)= 0.00275217 RMS(Int)= 0.00389605 Iteration 4 RMS(Cart)= 0.00000111 RMS(Int)= 0.00389605 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00389605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61407 -0.00017 0.00000 -0.00258 -0.00304 2.61104 R2 2.66697 0.00019 0.00000 -0.00036 -0.00132 2.66564 R3 2.05465 0.00001 0.00000 -0.00074 -0.00074 2.05391 R4 2.86298 -0.00011 0.00000 -0.00173 -0.00085 2.86213 R5 2.05778 -0.00001 0.00000 0.00005 0.00005 2.05783 R6 4.35799 -0.00028 0.00000 0.00249 0.00207 4.36006 R7 2.61378 -0.00014 0.00000 0.00017 -0.00029 2.61348 R8 2.86277 -0.00009 0.00000 0.00011 0.00101 2.86378 R9 2.05776 -0.00001 0.00000 0.00022 0.00022 2.05798 R10 4.36311 -0.00028 0.00000 -0.04339 -0.04375 4.31937 R11 2.05468 0.00001 0.00000 -0.00095 -0.00095 2.05373 R12 2.07558 -0.00001 0.00000 0.00028 0.00028 2.07586 R13 2.07622 0.00001 0.00000 0.00034 0.00034 2.07657 R14 2.94403 0.00002 0.00000 -0.00048 0.00182 2.94585 R15 2.07561 -0.00001 0.00000 0.00008 0.00008 2.07570 R16 2.07627 0.00001 0.00000 -0.00009 -0.00009 2.07618 R17 2.04296 -0.00001 0.00000 0.00180 0.00180 2.04476 R18 2.61217 0.00020 0.00000 0.00171 0.00119 2.61336 R19 2.62549 0.00047 0.00000 0.01023 0.01073 2.63622 R20 2.04307 -0.00001 0.00000 0.00079 0.00079 2.04386 R21 2.62616 0.00041 0.00000 0.00411 0.00413 2.63029 R22 2.68790 0.00005 0.00000 -0.00672 -0.00718 2.68072 R23 2.68754 0.00009 0.00000 -0.00323 -0.00408 2.68346 R24 2.08435 -0.00005 0.00000 0.00947 0.00947 2.09383 R25 2.07061 -0.00023 0.00000 -0.00723 -0.00723 2.06338 A1 2.06859 0.00002 0.00000 0.00134 0.00198 2.07057 A2 2.09720 -0.00003 0.00000 -0.00064 -0.00094 2.09625 A3 2.09116 0.00000 0.00000 -0.00091 -0.00133 2.08983 A4 2.10420 0.00000 0.00000 0.00570 0.00530 2.10950 A5 2.07701 0.00001 0.00000 0.00003 -0.00075 2.07627 A6 1.70547 -0.00004 0.00000 -0.01663 -0.01581 1.68965 A7 2.02335 0.00003 0.00000 0.00056 0.00166 2.02502 A8 1.64180 -0.00005 0.00000 0.00170 0.00045 1.64226 A9 1.73628 -0.00001 0.00000 0.00054 0.00084 1.73712 A10 2.10486 -0.00001 0.00000 0.00061 0.00025 2.10511 A11 2.07718 0.00001 0.00000 -0.00156 -0.00226 2.07492 A12 1.70427 -0.00004 0.00000 -0.00615 -0.00533 1.69894 A13 2.02351 0.00004 0.00000 -0.00111 -0.00001 2.02350 A14 1.64069 -0.00005 0.00000 0.01061 0.00937 1.65005 A15 1.73629 0.00000 0.00000 0.00085 0.00112 1.73741 A16 2.06892 0.00001 0.00000 -0.00154 -0.00092 2.06800 A17 2.09107 0.00001 0.00000 -0.00014 -0.00056 2.09051 A18 2.09705 -0.00003 0.00000 0.00049 0.00020 2.09725 A19 1.92338 0.00000 0.00000 -0.00113 -0.00104 1.92234 A20 1.88578 -0.00004 0.00000 0.00144 0.00155 1.88732 A21 1.96894 0.00004 0.00000 -0.00010 -0.00043 1.96852 A22 1.83819 0.00002 0.00000 -0.00072 -0.00077 1.83742 A23 1.93696 -0.00001 0.00000 0.00018 0.00044 1.93741 A24 1.90515 -0.00001 0.00000 0.00036 0.00028 1.90543 A25 1.96894 0.00003 0.00000 -0.00021 -0.00050 1.96844 A26 1.92333 0.00000 0.00000 -0.00109 -0.00100 1.92234 A27 1.88600 -0.00004 0.00000 0.00000 0.00008 1.88609 A28 1.93705 -0.00001 0.00000 -0.00054 -0.00028 1.93677 A29 1.90506 0.00000 0.00000 0.00125 0.00116 1.90622 A30 1.83801 0.00001 0.00000 0.00070 0.00066 1.83867 A31 1.54516 -0.00001 0.00000 0.00578 0.00525 1.55041 A32 1.86708 0.00001 0.00000 0.00690 0.00710 1.87417 A33 1.80285 -0.00018 0.00000 -0.02939 -0.02481 1.77804 A34 2.21907 -0.00001 0.00000 -0.00038 0.00104 2.22011 A35 2.02222 0.00006 0.00000 0.01608 0.01974 2.04196 A36 1.90558 0.00005 0.00000 -0.00736 -0.01418 1.89140 A37 1.86840 0.00001 0.00000 -0.00490 -0.00457 1.86383 A38 1.54692 -0.00002 0.00000 -0.00975 -0.01016 1.53675 A39 1.80300 -0.00020 0.00000 -0.03169 -0.02733 1.77567 A40 2.21813 -0.00001 0.00000 0.00805 0.00933 2.22746 A41 1.90517 0.00006 0.00000 -0.00327 -0.01060 1.89456 A42 2.02171 0.00005 0.00000 0.02066 0.02407 2.04579 A43 1.86381 -0.00027 0.00000 -0.01822 -0.04378 1.82003 A44 1.86393 -0.00027 0.00000 -0.01931 -0.04584 1.81809 A45 1.87728 0.00041 0.00000 -0.00751 -0.02908 1.84820 A46 1.91821 -0.00018 0.00000 0.00559 0.01011 1.92832 A47 1.91382 -0.00014 0.00000 -0.00428 0.00176 1.91558 A48 1.91822 -0.00017 0.00000 0.00553 0.01008 1.92830 A49 1.91418 -0.00014 0.00000 -0.00768 -0.00163 1.91255 A50 1.92162 0.00022 0.00000 0.00794 0.00763 1.92925 D1 -0.58553 0.00009 0.00000 0.01237 0.01234 -0.57319 D2 2.98834 -0.00002 0.00000 -0.00414 -0.00461 2.98374 D3 1.14915 0.00001 0.00000 0.00540 0.00423 1.15338 D4 2.80056 0.00014 0.00000 0.01348 0.01385 2.81441 D5 0.09125 0.00002 0.00000 -0.00304 -0.00310 0.08815 D6 -1.74794 0.00005 0.00000 0.00650 0.00573 -1.74220 D7 0.00043 -0.00001 0.00000 -0.00470 -0.00470 -0.00426 D8 -2.89794 0.00005 0.00000 0.00067 0.00105 -2.89689 D9 2.89839 -0.00005 0.00000 -0.00576 -0.00614 2.89225 D10 0.00002 0.00000 0.00000 -0.00039 -0.00040 -0.00038 D11 2.73131 -0.00007 0.00000 -0.01797 -0.01804 2.71327 D12 -1.55204 -0.00007 0.00000 -0.01862 -0.01865 -1.57069 D13 0.55565 -0.00008 0.00000 -0.01726 -0.01751 0.53814 D14 -0.82991 0.00004 0.00000 -0.00212 -0.00216 -0.83207 D15 1.16993 0.00003 0.00000 -0.00277 -0.00277 1.16715 D16 -3.00557 0.00002 0.00000 -0.00141 -0.00163 -3.00720 D17 0.96087 0.00001 0.00000 -0.00053 -0.00068 0.96019 D18 2.96070 0.00000 0.00000 -0.00119 -0.00129 2.95942 D19 -1.21479 -0.00001 0.00000 0.00018 -0.00015 -1.21494 D20 -0.99339 0.00000 0.00000 -0.00978 -0.00859 -1.00197 D21 3.04561 0.00002 0.00000 -0.01369 -0.01385 3.03175 D22 1.01666 -0.00002 0.00000 -0.02969 -0.03403 0.98263 D23 1.12901 -0.00002 0.00000 -0.00638 -0.00566 1.12335 D24 -1.11518 0.00000 0.00000 -0.01029 -0.01093 -1.12611 D25 3.13905 -0.00003 0.00000 -0.02630 -0.03110 3.10796 D26 -3.10952 0.00001 0.00000 -0.00534 -0.00371 -3.11323 D27 0.92947 0.00002 0.00000 -0.00924 -0.00898 0.92050 D28 -1.09948 -0.00001 0.00000 -0.02525 -0.02915 -1.12863 D29 0.58390 -0.00009 0.00000 0.00165 0.00171 0.58561 D30 -2.80177 -0.00013 0.00000 -0.00383 -0.00417 -2.80594 D31 -2.98739 0.00001 0.00000 -0.00402 -0.00356 -2.99095 D32 -0.08988 -0.00003 0.00000 -0.00951 -0.00944 -0.09931 D33 -1.14887 0.00000 0.00000 -0.00724 -0.00613 -1.15500 D34 1.74865 -0.00005 0.00000 -0.01272 -0.01201 1.73663 D35 -0.55232 0.00008 0.00000 -0.00722 -0.00699 -0.55931 D36 -2.72806 0.00007 0.00000 -0.00553 -0.00549 -2.73355 D37 1.55541 0.00007 0.00000 -0.00579 -0.00580 1.54961 D38 3.00639 -0.00001 0.00000 -0.00159 -0.00134 3.00505 D39 0.83065 -0.00003 0.00000 0.00011 0.00016 0.83081 D40 -1.16907 -0.00002 0.00000 -0.00016 -0.00015 -1.16921 D41 1.21615 0.00000 0.00000 -0.00779 -0.00743 1.20871 D42 -0.95959 -0.00001 0.00000 -0.00610 -0.00593 -0.96552 D43 -2.95931 -0.00001 0.00000 -0.00636 -0.00624 -2.96555 D44 -3.04419 -0.00002 0.00000 0.00323 0.00347 -3.04072 D45 0.99474 0.00000 0.00000 0.00004 -0.00117 0.99356 D46 -1.01517 0.00002 0.00000 0.01867 0.02286 -0.99231 D47 1.11636 0.00000 0.00000 0.00148 0.00224 1.11859 D48 -1.12791 0.00002 0.00000 -0.00170 -0.00240 -1.13031 D49 -3.13781 0.00004 0.00000 0.01693 0.02163 -3.11619 D50 -0.92821 -0.00002 0.00000 0.00011 -0.00007 -0.92828 D51 3.11071 0.00000 0.00000 -0.00307 -0.00471 3.10600 D52 1.10080 0.00002 0.00000 0.01556 0.01932 1.12012 D53 -0.00196 0.00000 0.00000 0.01396 0.01394 0.01199 D54 2.16626 0.00002 0.00000 0.01195 0.01204 2.17830 D55 -2.09877 0.00003 0.00000 0.01324 0.01336 -2.08541 D56 -2.17017 -0.00002 0.00000 0.01539 0.01529 -2.15488 D57 -0.00195 0.00000 0.00000 0.01339 0.01339 0.01143 D58 2.01619 0.00001 0.00000 0.01467 0.01471 2.03091 D59 2.09464 -0.00003 0.00000 0.01596 0.01581 2.11045 D60 -2.02032 -0.00001 0.00000 0.01395 0.01391 -2.00642 D61 -0.00218 0.00000 0.00000 0.01523 0.01523 0.01306 D62 -0.00078 0.00000 0.00000 0.00567 0.00567 0.00489 D63 1.77195 -0.00003 0.00000 -0.00770 -0.00747 1.76448 D64 -1.94133 0.00020 0.00000 0.04621 0.04399 -1.89734 D65 -1.77050 0.00001 0.00000 -0.00763 -0.00782 -1.77831 D66 0.00224 -0.00001 0.00000 -0.02100 -0.02096 -0.01873 D67 2.57215 0.00021 0.00000 0.03291 0.03049 2.60264 D68 1.93912 -0.00018 0.00000 -0.02829 -0.02593 1.91319 D69 -2.57133 -0.00021 0.00000 -0.04165 -0.03908 -2.61041 D70 -0.00142 0.00002 0.00000 0.01226 0.01238 0.01096 D71 2.05988 0.00000 0.00000 0.21711 0.21382 2.27370 D72 -2.56711 -0.00009 0.00000 0.21332 0.21226 -2.35486 D73 0.07773 0.00006 0.00000 0.22647 0.22293 0.30066 D74 -2.05906 -0.00002 0.00000 -0.22356 -0.22000 -2.27906 D75 -0.07550 -0.00008 0.00000 -0.24577 -0.24196 -0.31747 D76 2.56598 0.00009 0.00000 -0.20212 -0.20047 2.36551 D77 -0.12308 -0.00014 0.00000 -0.37516 -0.37303 -0.49611 D78 1.96486 -0.00021 0.00000 -0.36979 -0.37259 1.59227 D79 -2.20366 -0.00013 0.00000 -0.35912 -0.35538 -2.55904 D80 0.12224 0.00015 0.00000 0.38242 0.38023 0.50247 D81 -1.96569 0.00022 0.00000 0.37701 0.37977 -1.58593 D82 2.20260 0.00014 0.00000 0.36855 0.36482 2.56742 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.686924 0.001800 NO RMS Displacement 0.100792 0.001200 NO Predicted change in Energy=-4.843872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825406 0.707158 1.539609 2 6 0 1.129905 1.368731 0.365430 3 6 0 1.116309 -1.363629 0.360347 4 6 0 0.820614 -0.703432 1.539067 5 1 0 0.377295 1.247500 2.369393 6 1 0 0.369368 -1.241958 2.368206 7 6 0 2.111144 0.779460 -0.626466 8 1 0 1.912332 1.171038 -1.633363 9 1 0 3.116488 1.140508 -0.368698 10 6 0 2.110486 -0.779410 -0.622954 11 1 0 1.922827 -1.174675 -1.630454 12 1 0 3.111603 -1.140862 -0.350582 13 1 0 0.977015 -2.442662 0.312553 14 1 0 0.991477 2.447768 0.317013 15 6 0 -0.722000 -0.691453 -0.820021 16 1 0 -0.415302 -1.344194 -1.626665 17 6 0 -0.729798 0.691456 -0.820391 18 1 0 -0.417377 1.353285 -1.616732 19 8 0 -1.764096 -1.136750 -0.006482 20 8 0 -1.764473 1.128666 0.001590 21 6 0 -2.609128 -0.005564 0.130257 22 1 0 -3.384806 -0.003108 -0.660942 23 1 0 -3.071094 -0.007454 1.119609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381701 0.000000 3 C 2.400717 2.732399 0.000000 4 C 1.410598 2.401447 1.382995 0.000000 5 H 1.086883 2.144058 3.376448 2.166128 0.000000 6 H 2.166471 3.377163 2.145745 1.086786 2.489471 7 C 2.519967 1.514572 2.560533 2.924718 3.492917 8 H 3.385904 2.155562 3.321606 3.843149 4.287684 9 H 3.013053 2.130151 3.286781 3.508664 3.874502 10 C 2.921985 2.559873 1.515448 2.518706 4.008299 11 H 3.846418 3.328843 2.156262 3.388629 4.924873 12 H 3.494953 3.276867 2.129845 3.001791 4.536406 13 H 3.383788 3.814826 1.089036 2.133945 4.267031 14 H 2.133552 1.088956 3.813687 3.384179 2.455631 15 C 3.149354 3.013173 2.285710 2.818705 3.891061 16 H 3.971485 3.703522 2.508870 3.458312 4.828413 17 C 2.826395 2.307243 3.004269 3.149052 3.421924 18 H 3.453184 2.514615 3.693597 3.965069 4.065943 19 O 3.534955 3.845906 2.912520 3.042566 3.989359 20 O 3.041487 2.927018 3.826114 3.521802 3.194962 21 C 3.780247 3.990534 3.971922 3.772916 3.937337 22 H 4.803414 4.828871 4.811869 4.797504 4.990025 23 H 3.983689 4.484536 4.466547 3.975641 3.876630 6 7 8 9 10 6 H 0.000000 7 C 4.010982 0.000000 8 H 4.920959 1.098499 0.000000 9 H 4.551204 1.098871 1.746511 0.000000 10 C 3.491774 1.558874 2.205546 2.182377 0.000000 11 H 4.290343 2.205017 2.345738 2.894292 1.098410 12 H 3.862885 2.182812 2.903215 2.281448 1.098667 13 H 2.456957 3.542609 4.209541 4.228541 2.219536 14 H 4.267140 2.219697 2.506388 2.587431 3.542653 15 C 3.414518 3.198086 3.327176 4.277122 2.840695 16 H 4.072488 3.448657 3.426998 4.497751 2.775972 17 C 3.887596 2.848912 2.805668 3.898666 3.204627 18 H 4.820164 2.775486 2.336886 3.753807 3.453414 19 O 3.194038 4.367347 4.635595 5.397889 3.939557 20 O 3.971650 3.941675 4.024147 4.895001 4.364185 21 C 3.925369 4.844570 4.993831 5.860471 4.841582 22 H 4.980392 5.551492 5.512158 6.607578 5.549983 23 H 3.862613 5.524817 5.813968 6.466765 5.520979 11 12 13 14 15 11 H 0.000000 12 H 1.747113 0.000000 13 H 2.505519 2.586677 0.000000 14 H 4.216886 4.221242 4.890453 0.000000 15 C 2.808098 3.888297 2.690002 3.752807 0.000000 16 H 2.344269 3.756167 2.627878 4.487303 1.082039 17 C 3.342912 4.281877 3.744258 2.709448 1.382931 18 H 3.444898 4.503066 4.480590 2.630995 2.215513 19 O 4.028911 4.887828 3.053012 4.532835 1.395026 20 O 4.643826 5.389888 4.512963 3.071609 2.252693 21 C 5.000554 5.852082 4.339712 4.360972 2.221424 22 H 5.521185 6.602585 5.091620 5.110288 2.754933 23 H 5.819321 6.455371 4.792574 4.814224 3.122221 16 17 18 19 20 16 H 0.000000 17 C 2.211980 0.000000 18 H 2.697498 1.081565 0.000000 19 O 2.118318 2.252677 3.256813 0.000000 20 O 3.253692 1.391890 2.117567 2.265429 0.000000 21 C 3.113130 2.218434 3.114838 1.418576 1.420026 22 H 3.398394 2.748983 3.399848 2.083305 2.084548 23 H 4.047484 3.119895 4.047392 2.061949 2.061066 21 22 23 21 C 0.000000 22 H 1.108006 0.000000 23 H 1.091894 1.807981 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 -0.840013 -0.715190 1.458090 2 6 0 -1.121175 -1.367717 0.273079 3 6 0 -1.099120 1.364557 0.287210 4 6 0 -0.830899 0.695348 1.467419 5 1 0 -0.411531 -1.262642 2.293562 6 1 0 -0.395971 1.226727 2.309784 7 6 0 -2.079017 -0.768517 -0.735596 8 1 0 -1.859764 -1.153816 -1.740669 9 1 0 -3.090779 -1.128099 -0.502023 10 6 0 -2.073670 0.790283 -0.721276 11 1 0 -1.863149 1.191843 -1.721744 12 1 0 -3.079311 1.153066 -0.468010 13 1 0 -0.955531 2.443440 0.249896 14 1 0 -0.985035 -2.446834 0.220181 15 6 0 0.762121 0.694602 -0.857960 16 1 0 0.474863 1.353838 -1.666477 17 6 0 0.765698 -0.688290 -0.867738 18 1 0 0.468479 -1.343639 -1.675180 19 8 0 1.787810 1.130967 -0.019124 20 8 0 1.781088 -1.134440 -0.026732 21 6 0 2.626240 -0.003832 0.127929 22 1 0 3.418766 -0.003349 -0.646396 23 1 0 3.066795 -0.010208 1.126980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9697739 0.9967580 0.9245958 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 649.6458534378 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\endo\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003700 0.000924 0.001466 Ang= -0.47 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=164757679. 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) = -500.489928895 A.U. after 14 cycles NFock= 14 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 0.000290487 0.000077107 0.000589315 2 6 -0.000263056 0.000312380 -0.000471917 3 6 0.000150734 -0.000145970 -0.000022717 4 6 0.000190096 -0.000204489 0.000123462 5 1 -0.000109518 -0.000004654 -0.000033037 6 1 -0.000168037 0.000015015 -0.000048116 7 6 -0.000012808 -0.000473852 0.000001496 8 1 -0.000041193 -0.000124868 0.000101836 9 1 -0.000128195 -0.000008087 0.000078594 10 6 -0.000383325 0.000417261 -0.000006113 11 1 -0.000016940 0.000120481 0.000082705 12 1 -0.000086658 0.000018406 0.000095630 13 1 0.000031096 0.000037559 -0.000134257 14 1 0.000204231 0.000002105 -0.000040581 15 6 0.001813785 -0.001586278 -0.000758921 16 1 0.000034468 -0.000055923 0.000025387 17 6 0.003443861 0.001543440 -0.000334320 18 1 -0.000114498 -0.000014221 -0.000135418 19 8 -0.004085271 -0.002001470 -0.001641037 20 8 -0.005339253 0.001846043 -0.001725257 21 6 0.001613998 0.000262105 0.003284615 22 1 0.002268180 0.000092415 0.000292145 23 1 0.000707817 -0.000124504 0.000676506 ------------------------------------------------------------------- Cartesian Forces: Max 0.005339253 RMS 0.001206477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002730607 RMS 0.000561383 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 --- -0.03889 0.00022 0.00188 0.00288 0.00412 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02529 0.02832 0.03217 0.03482 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09357 Eigenvalues --- 0.09514 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12544 0.14558 0.18548 0.18961 Eigenvalues --- 0.22673 0.25198 0.25516 0.25889 0.28333 Eigenvalues --- 0.28657 0.29880 0.30408 0.31508 0.31780 Eigenvalues --- 0.31909 0.32732 0.33952 0.35265 0.35271 Eigenvalues --- 0.35971 0.36062 0.36916 0.38792 0.39042 Eigenvalues --- 0.41436 0.41518 0.43836 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D72 1 -0.56247 -0.56129 0.17509 -0.17469 0.15577 D76 R18 D1 D29 D35 1 -0.15483 0.12353 -0.11776 0.11774 -0.11202 RFO step: Lambda0=9.950562507D-06 Lambda=-1.72299647D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05531620 RMS(Int)= 0.00369827 Iteration 2 RMS(Cart)= 0.00444758 RMS(Int)= 0.00122788 Iteration 3 RMS(Cart)= 0.00000764 RMS(Int)= 0.00122787 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61104 0.00059 0.00000 0.00201 0.00185 2.61289 R2 2.66564 0.00053 0.00000 0.00267 0.00231 2.66796 R3 2.05391 0.00002 0.00000 0.00038 0.00038 2.05429 R4 2.86213 -0.00014 0.00000 -0.00042 -0.00014 2.86198 R5 2.05783 -0.00002 0.00000 -0.00011 -0.00011 2.05772 R6 4.36006 -0.00021 0.00000 -0.00316 -0.00329 4.35677 R7 2.61348 0.00028 0.00000 -0.00025 -0.00043 2.61306 R8 2.86378 -0.00026 0.00000 -0.00197 -0.00167 2.86211 R9 2.05798 -0.00004 0.00000 -0.00028 -0.00028 2.05770 R10 4.31937 -0.00022 0.00000 0.02882 0.02872 4.34809 R11 2.05373 0.00003 0.00000 0.00055 0.00055 2.05428 R12 2.07586 -0.00013 0.00000 -0.00035 -0.00035 2.07551 R13 2.07657 -0.00010 0.00000 -0.00028 -0.00028 2.07629 R14 2.94585 -0.00023 0.00000 -0.00342 -0.00268 2.94317 R15 2.07570 -0.00012 0.00000 -0.00031 -0.00031 2.07538 R16 2.07618 -0.00006 0.00000 0.00012 0.00012 2.07630 R17 2.04476 0.00002 0.00000 -0.00116 -0.00116 2.04360 R18 2.61336 0.00206 0.00000 0.00148 0.00129 2.61465 R19 2.63622 0.00203 0.00000 -0.00198 -0.00181 2.63440 R20 2.04386 0.00006 0.00000 -0.00044 -0.00044 2.04342 R21 2.63029 0.00273 0.00000 0.00398 0.00394 2.63423 R22 2.68072 -0.00024 0.00000 0.00438 0.00430 2.68502 R23 2.68346 -0.00063 0.00000 0.00132 0.00108 2.68454 R24 2.09383 -0.00180 0.00000 -0.00759 -0.00759 2.08624 R25 2.06338 0.00031 0.00000 0.00360 0.00360 2.06698 A1 2.07057 -0.00005 0.00000 -0.00144 -0.00122 2.06935 A2 2.09625 0.00001 0.00000 0.00023 0.00012 2.09638 A3 2.08983 0.00004 0.00000 0.00042 0.00028 2.09010 A4 2.10950 -0.00028 0.00000 -0.00257 -0.00268 2.10682 A5 2.07627 0.00013 0.00000 0.00173 0.00147 2.07773 A6 1.68965 0.00018 0.00000 0.00779 0.00806 1.69772 A7 2.02502 0.00013 0.00000 -0.00198 -0.00162 2.02340 A8 1.64226 -0.00013 0.00000 -0.00058 -0.00099 1.64126 A9 1.73712 -0.00001 0.00000 -0.00054 -0.00045 1.73667 A10 2.10511 -0.00023 0.00000 0.00000 -0.00012 2.10499 A11 2.07492 0.00012 0.00000 0.00282 0.00259 2.07751 A12 1.69894 0.00020 0.00000 0.00071 0.00100 1.69994 A13 2.02350 0.00012 0.00000 -0.00030 0.00004 2.02355 A14 1.65005 -0.00013 0.00000 -0.00491 -0.00532 1.64474 A15 1.73741 -0.00011 0.00000 -0.00196 -0.00188 1.73553 A16 2.06800 0.00007 0.00000 0.00066 0.00086 2.06886 A17 2.09051 -0.00003 0.00000 -0.00030 -0.00043 2.09008 A18 2.09725 -0.00004 0.00000 -0.00038 -0.00047 2.09678 A19 1.92234 -0.00004 0.00000 0.00015 0.00018 1.92252 A20 1.88732 -0.00013 0.00000 -0.00129 -0.00125 1.88607 A21 1.96852 0.00022 0.00000 0.00109 0.00097 1.96949 A22 1.83742 0.00008 0.00000 0.00062 0.00060 1.83802 A23 1.93741 -0.00008 0.00000 -0.00077 -0.00068 1.93673 A24 1.90543 -0.00006 0.00000 0.00015 0.00013 1.90555 A25 1.96844 0.00030 0.00000 0.00124 0.00115 1.96959 A26 1.92234 -0.00004 0.00000 0.00086 0.00088 1.92322 A27 1.88609 -0.00016 0.00000 -0.00108 -0.00105 1.88503 A28 1.93677 -0.00011 0.00000 -0.00034 -0.00025 1.93651 A29 1.90622 -0.00010 0.00000 -0.00068 -0.00072 1.90550 A30 1.83867 0.00009 0.00000 -0.00013 -0.00015 1.83852 A31 1.55041 0.00028 0.00000 -0.00275 -0.00297 1.54743 A32 1.87417 -0.00015 0.00000 -0.00515 -0.00510 1.86907 A33 1.77804 0.00014 0.00000 0.00696 0.00842 1.78646 A34 2.22011 -0.00020 0.00000 -0.00030 0.00021 2.22032 A35 2.04196 0.00004 0.00000 -0.01191 -0.01075 2.03120 A36 1.89140 0.00002 0.00000 0.01230 0.01014 1.90155 A37 1.86383 -0.00008 0.00000 0.00341 0.00353 1.86736 A38 1.53675 0.00033 0.00000 0.00775 0.00759 1.54434 A39 1.77567 0.00036 0.00000 0.01160 0.01290 1.78857 A40 2.22746 -0.00024 0.00000 -0.00613 -0.00570 2.22176 A41 1.89456 -0.00018 0.00000 0.00919 0.00685 1.90141 A42 2.04579 0.00013 0.00000 -0.01533 -0.01419 2.03160 A43 1.82003 -0.00053 0.00000 0.03622 0.02811 1.84814 A44 1.81809 -0.00057 0.00000 0.03880 0.03025 1.84833 A45 1.84820 0.00237 0.00000 0.03161 0.02492 1.87312 A46 1.92832 -0.00160 0.00000 -0.01541 -0.01377 1.91455 A47 1.91558 -0.00019 0.00000 -0.00287 -0.00127 1.91430 A48 1.92830 -0.00169 0.00000 -0.01588 -0.01422 1.91408 A49 1.91255 -0.00006 0.00000 0.00069 0.00230 1.91485 A50 1.92925 0.00120 0.00000 0.00291 0.00275 1.93200 D1 -0.57319 0.00007 0.00000 -0.00522 -0.00524 -0.57843 D2 2.98374 0.00010 0.00000 0.00294 0.00279 2.98652 D3 1.15338 -0.00003 0.00000 -0.00160 -0.00198 1.15140 D4 2.81441 0.00010 0.00000 -0.00167 -0.00155 2.81286 D5 0.08815 0.00013 0.00000 0.00649 0.00647 0.09462 D6 -1.74220 0.00000 0.00000 0.00195 0.00170 -1.74050 D7 -0.00426 0.00004 0.00000 0.00453 0.00453 0.00027 D8 -2.89689 0.00004 0.00000 0.00465 0.00477 -2.89212 D9 2.89225 0.00001 0.00000 0.00096 0.00084 2.89309 D10 -0.00038 0.00001 0.00000 0.00108 0.00108 0.00070 D11 2.71327 0.00001 0.00000 0.00582 0.00580 2.71907 D12 -1.57069 0.00001 0.00000 0.00592 0.00592 -1.56477 D13 0.53814 -0.00002 0.00000 0.00591 0.00583 0.54398 D14 -0.83207 -0.00003 0.00000 -0.00127 -0.00128 -0.83335 D15 1.16715 -0.00002 0.00000 -0.00116 -0.00116 1.16600 D16 -3.00720 -0.00005 0.00000 -0.00117 -0.00124 -3.00845 D17 0.96019 -0.00007 0.00000 -0.00254 -0.00260 0.95759 D18 2.95942 -0.00007 0.00000 -0.00244 -0.00247 2.95694 D19 -1.21494 -0.00009 0.00000 -0.00244 -0.00256 -1.21750 D20 -1.00197 0.00007 0.00000 0.00336 0.00375 -0.99823 D21 3.03175 0.00022 0.00000 0.00641 0.00632 3.03807 D22 0.98263 -0.00001 0.00000 0.01962 0.01818 1.00081 D23 1.12335 -0.00021 0.00000 0.00186 0.00211 1.12546 D24 -1.12611 -0.00006 0.00000 0.00491 0.00469 -1.12142 D25 3.10796 -0.00029 0.00000 0.01812 0.01655 3.12450 D26 -3.11323 -0.00010 0.00000 -0.00040 0.00015 -3.11308 D27 0.92050 0.00004 0.00000 0.00265 0.00272 0.92322 D28 -1.12863 -0.00019 0.00000 0.01587 0.01459 -1.11404 D29 0.58561 -0.00014 0.00000 -0.00384 -0.00382 0.58179 D30 -2.80594 -0.00013 0.00000 -0.00395 -0.00405 -2.80999 D31 -2.99095 -0.00008 0.00000 0.00261 0.00276 -2.98819 D32 -0.09931 -0.00008 0.00000 0.00250 0.00252 -0.09679 D33 -1.15500 -0.00006 0.00000 0.00154 0.00189 -1.15312 D34 1.73663 -0.00005 0.00000 0.00143 0.00165 1.73828 D35 -0.55931 0.00005 0.00000 0.00378 0.00385 -0.55546 D36 -2.73355 0.00000 0.00000 0.00266 0.00266 -2.73088 D37 1.54961 0.00000 0.00000 0.00297 0.00296 1.55257 D38 3.00505 -0.00001 0.00000 -0.00323 -0.00314 3.00191 D39 0.83081 -0.00005 0.00000 -0.00435 -0.00433 0.82648 D40 -1.16921 -0.00005 0.00000 -0.00404 -0.00404 -1.17325 D41 1.20871 0.00016 0.00000 0.00158 0.00171 1.21043 D42 -0.96552 0.00011 0.00000 0.00046 0.00053 -0.96499 D43 -2.96555 0.00012 0.00000 0.00077 0.00082 -2.96473 D44 -3.04072 -0.00017 0.00000 -0.00149 -0.00137 -3.04209 D45 0.99356 -0.00003 0.00000 0.00105 0.00067 0.99423 D46 -0.99231 -0.00005 0.00000 -0.01373 -0.01238 -1.00469 D47 1.11859 0.00005 0.00000 -0.00063 -0.00036 1.11823 D48 -1.13031 0.00019 0.00000 0.00192 0.00168 -1.12863 D49 -3.11619 0.00017 0.00000 -0.01287 -0.01137 -3.12755 D50 -0.92828 -0.00002 0.00000 0.00116 0.00113 -0.92715 D51 3.10600 0.00012 0.00000 0.00371 0.00317 3.10917 D52 1.12012 0.00010 0.00000 -0.01108 -0.00988 1.11025 D53 0.01199 -0.00002 0.00000 -0.00477 -0.00477 0.00722 D54 2.17830 0.00006 0.00000 -0.00297 -0.00294 2.17536 D55 -2.08541 0.00006 0.00000 -0.00374 -0.00369 -2.08910 D56 -2.15488 -0.00007 0.00000 -0.00519 -0.00522 -2.16010 D57 0.01143 0.00002 0.00000 -0.00339 -0.00339 0.00805 D58 2.03091 0.00001 0.00000 -0.00415 -0.00414 2.02677 D59 2.11045 -0.00008 0.00000 -0.00559 -0.00563 2.10482 D60 -2.00642 0.00000 0.00000 -0.00379 -0.00381 -2.01022 D61 0.01306 -0.00001 0.00000 -0.00456 -0.00456 0.00850 D62 0.00489 0.00001 0.00000 -0.00249 -0.00249 0.00240 D63 1.76448 0.00028 0.00000 0.00800 0.00803 1.77251 D64 -1.89734 -0.00029 0.00000 -0.02129 -0.02194 -1.91928 D65 -1.77831 -0.00015 0.00000 0.00570 0.00570 -1.77261 D66 -0.01873 0.00012 0.00000 0.01619 0.01622 -0.00251 D67 2.60264 -0.00044 0.00000 -0.01309 -0.01375 2.58889 D68 1.91319 0.00010 0.00000 0.00861 0.00934 1.92254 D69 -2.61041 0.00037 0.00000 0.01910 0.01986 -2.59054 D70 0.01096 -0.00019 0.00000 -0.01019 -0.01011 0.00085 D71 2.27370 -0.00132 0.00000 -0.11555 -0.11634 2.15736 D72 -2.35486 -0.00091 0.00000 -0.11805 -0.11812 -2.47298 D73 0.30066 -0.00122 0.00000 -0.11747 -0.11831 0.18235 D74 -2.27906 0.00148 0.00000 0.12040 0.12130 -2.15776 D75 -0.31747 0.00148 0.00000 0.13274 0.13373 -0.18374 D76 2.36551 0.00087 0.00000 0.10906 0.10943 2.47494 D77 -0.49611 0.00136 0.00000 0.20131 0.20160 -0.29452 D78 1.59227 -0.00013 0.00000 0.19269 0.19166 1.78393 D79 -2.55904 0.00020 0.00000 0.18427 0.18529 -2.37375 D80 0.50247 -0.00151 0.00000 -0.20710 -0.20742 0.29505 D81 -1.58593 -0.00009 0.00000 -0.19879 -0.19777 -1.78370 D82 2.56742 -0.00045 0.00000 -0.19250 -0.19349 2.37393 Item Value Threshold Converged? Maximum Force 0.002731 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.360326 0.001800 NO RMS Displacement 0.055222 0.001200 NO Predicted change in Energy=-1.134273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788372 0.706071 1.530528 2 6 0 1.111438 1.367362 0.360004 3 6 0 1.107026 -1.366174 0.358006 4 6 0 0.785876 -0.705750 1.529652 5 1 0 0.322805 1.245882 2.351262 6 1 0 0.317822 -1.244906 2.349390 7 6 0 2.115051 0.778487 -0.609371 8 1 0 1.938757 1.169371 -1.620521 9 1 0 3.113429 1.140941 -0.328188 10 6 0 2.116516 -0.778966 -0.606371 11 1 0 1.949093 -1.173825 -1.617408 12 1 0 3.113164 -1.138390 -0.315312 13 1 0 0.968770 -2.444925 0.304507 14 1 0 0.975444 2.446464 0.307633 15 6 0 -0.716235 -0.690619 -0.872253 16 1 0 -0.388163 -1.343337 -1.669628 17 6 0 -0.717824 0.692991 -0.870592 18 1 0 -0.389649 1.349559 -1.664629 19 8 0 -1.783142 -1.145501 -0.098811 20 8 0 -1.785091 1.143355 -0.095170 21 6 0 -2.581132 -0.002024 0.174130 22 1 0 -3.467716 -0.001384 -0.483718 23 1 0 -2.880418 -0.004265 1.226184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382681 0.000000 3 C 2.402196 2.733540 0.000000 4 C 1.411823 2.402470 1.382770 0.000000 5 H 1.087085 2.145183 3.378004 2.167566 0.000000 6 H 2.167548 3.378081 2.145498 1.087076 2.490794 7 C 2.518827 1.514497 2.559590 2.923198 3.492271 8 H 3.386317 2.155490 3.321947 3.843020 4.288615 9 H 3.008293 2.129047 3.283617 3.504189 3.870148 10 C 2.921582 2.559451 1.514565 2.517650 4.008118 11 H 3.845879 3.327079 2.155999 3.387648 4.924443 12 H 3.494827 3.277461 2.128340 3.001223 4.536681 13 H 3.385919 3.815360 1.088890 2.135219 4.269489 14 H 2.135284 1.088897 3.815240 3.386106 2.458405 15 C 3.160371 3.015648 2.300911 2.832969 3.901370 16 H 3.978104 3.703525 2.519407 3.467028 4.834986 17 C 2.834462 2.305502 3.013252 3.158918 3.430589 18 H 3.465666 2.520460 3.702201 3.976127 4.079917 19 O 3.563110 3.860516 2.934356 3.073293 4.019525 20 O 3.075195 2.940619 3.855832 3.559369 3.230908 21 C 3.700645 3.942695 3.936651 3.697217 3.837972 22 H 4.761509 4.853245 4.847619 4.758449 4.894981 23 H 3.749296 4.308891 4.302120 3.745114 3.617914 6 7 8 9 10 6 H 0.000000 7 C 4.009790 0.000000 8 H 4.921012 1.098315 0.000000 9 H 4.547209 1.098724 1.746651 0.000000 10 C 3.491264 1.557456 2.203660 2.181115 0.000000 11 H 4.289707 2.203452 2.343221 2.894116 1.098244 12 H 3.863408 2.181081 2.899752 2.279367 1.098730 13 H 2.458724 3.541118 4.208294 4.225908 2.218657 14 H 4.269362 2.218501 2.505338 2.584499 3.541306 15 C 3.428629 3.200556 3.326927 4.279830 2.846572 16 H 4.081742 3.448530 3.425006 4.498027 2.778929 17 C 3.898242 2.846177 2.801205 3.895299 3.204677 18 H 4.831575 2.777268 2.335784 3.755150 3.454185 19 O 3.227634 4.377021 4.639694 5.408959 3.949595 20 O 4.012718 3.950777 4.024228 4.904059 4.379404 21 C 3.831507 4.824646 5.002233 5.829813 4.825010 22 H 4.889085 5.638376 5.647383 6.681360 5.639444 23 H 3.609642 5.379282 5.718881 6.297124 5.378454 11 12 13 14 15 11 H 0.000000 12 H 1.746932 0.000000 13 H 2.504094 2.586433 0.000000 14 H 4.214293 4.220080 4.891394 0.000000 15 C 2.809397 3.895507 2.702147 3.754357 0.000000 16 H 2.343976 3.759716 2.636660 4.486822 1.081425 17 C 3.339937 4.282378 3.751263 2.707404 1.383612 18 H 3.440844 4.503359 4.485634 2.637517 2.212881 19 O 4.029456 4.901095 3.069884 4.547219 1.394067 20 O 4.650877 5.408116 4.540842 3.079106 2.260481 21 C 5.010555 5.827168 4.311214 4.319971 2.246536 22 H 5.657004 6.680504 5.125876 5.134187 2.862980 23 H 5.725213 6.291699 4.650006 4.660202 3.091636 16 17 18 19 20 16 H 0.000000 17 C 2.212186 0.000000 18 H 2.692901 1.081330 0.000000 19 O 2.110112 2.260664 3.258670 0.000000 20 O 3.257908 1.393975 2.110209 2.288860 0.000000 21 C 3.163491 2.246421 3.163923 1.420853 1.420598 22 H 3.562425 2.862471 3.562878 2.072425 2.071866 23 H 4.048479 3.091836 4.048898 2.064472 2.064644 21 22 23 21 C 0.000000 22 H 1.103991 0.000000 23 H 1.093799 1.807953 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 -0.819164 -0.707946 1.466326 2 6 0 -1.108149 -1.367137 0.285749 3 6 0 -1.101753 1.366395 0.288276 4 6 0 -0.815648 0.703872 1.467793 5 1 0 -0.378304 -1.249408 2.299521 6 1 0 -0.371513 1.241375 2.301801 7 6 0 -2.082418 -0.775970 -0.711759 8 1 0 -1.876752 -1.165382 -1.717917 9 1 0 -3.088885 -1.138119 -0.460626 10 6 0 -2.082873 0.781477 -0.706299 11 1 0 -1.885524 1.177813 -1.711342 12 1 0 -3.087392 1.141187 -0.444084 13 1 0 -0.961225 2.445125 0.240599 14 1 0 -0.971435 -2.446256 0.235664 15 6 0 0.756406 0.691422 -0.888943 16 1 0 0.452375 1.345650 -1.694566 17 6 0 0.756970 -0.692190 -0.889460 18 1 0 0.451816 -1.347250 -1.693855 19 8 0 1.800438 1.144274 -0.083744 20 8 0 1.800665 -1.144586 -0.083727 21 6 0 2.589253 -0.000233 0.210696 22 1 0 3.494792 -0.000496 -0.420807 23 1 0 2.857486 0.000114 1.271096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522521 0.9972970 0.9259692 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 648.8377321261 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\endo\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002631 -0.001353 -0.001020 Ang= 0.36 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=164757679. 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) = -500.490576702 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 -0.000027497 -0.000075560 -0.000142661 2 6 -0.000085343 -0.000106105 0.000097941 3 6 0.000013592 0.000071547 0.000119232 4 6 -0.000088548 0.000094088 -0.000085626 5 1 0.000014143 -0.000005054 0.000014614 6 1 0.000009866 0.000006340 0.000009394 7 6 0.000030203 0.000073990 -0.000001863 8 1 0.000011286 0.000017728 -0.000018886 9 1 0.000007254 0.000006221 -0.000007925 10 6 0.000035828 -0.000066436 -0.000005361 11 1 -0.000016381 -0.000020350 -0.000018126 12 1 0.000009448 -0.000006764 -0.000038041 13 1 -0.000035065 -0.000007658 0.000036282 14 1 -0.000027230 0.000006509 0.000055033 15 6 -0.000798530 0.000330719 0.000280121 16 1 0.000094938 -0.000013290 0.000070434 17 6 -0.000974772 -0.000341469 0.000384473 18 1 0.000051805 0.000003363 0.000041153 19 8 0.000806053 0.000216121 0.000140889 20 8 0.001060861 -0.000055040 0.000148315 21 6 0.000281472 -0.000128831 -0.001222219 22 1 -0.000600974 -0.000034232 0.000271352 23 1 0.000227592 0.000034162 -0.000128522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222219 RMS 0.000298346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000971028 RMS 0.000150598 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00189 0.00404 0.00444 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02370 0.02529 0.02833 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05474 0.07200 0.07205 0.07503 Eigenvalues --- 0.07549 0.07941 0.08524 0.09195 0.09438 Eigenvalues --- 0.09534 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18982 Eigenvalues --- 0.23124 0.25513 0.25778 0.25891 0.28658 Eigenvalues --- 0.29152 0.29885 0.30412 0.31510 0.31910 Eigenvalues --- 0.31965 0.32745 0.33964 0.35270 0.35273 Eigenvalues --- 0.35972 0.36064 0.37266 0.38794 0.39084 Eigenvalues --- 0.41527 0.41593 0.43839 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56254 0.56124 0.17451 -0.17437 -0.15665 D76 R18 D29 D1 D35 1 0.15613 -0.12389 -0.11775 0.11754 0.11210 RFO step: Lambda0=5.802910959D-07 Lambda=-2.17263212D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00636484 RMS(Int)= 0.00002673 Iteration 2 RMS(Cart)= 0.00003102 RMS(Int)= 0.00000921 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61289 -0.00013 0.00000 0.00080 0.00081 2.61370 R2 2.66796 -0.00015 0.00000 -0.00075 -0.00074 2.66722 R3 2.05429 0.00000 0.00000 -0.00003 -0.00003 2.05426 R4 2.86198 0.00002 0.00000 0.00077 0.00077 2.86275 R5 2.05772 0.00001 0.00000 0.00008 0.00008 2.05780 R6 4.35677 -0.00004 0.00000 -0.01857 -0.01857 4.33820 R7 2.61306 -0.00008 0.00000 -0.00060 -0.00060 2.61246 R8 2.86211 0.00002 0.00000 -0.00034 -0.00034 2.86177 R9 2.05770 0.00001 0.00000 0.00004 0.00004 2.05775 R10 4.34809 -0.00003 0.00000 0.01195 0.01194 4.36004 R11 2.05428 0.00000 0.00000 0.00006 0.00006 2.05434 R12 2.07551 0.00002 0.00000 -0.00007 -0.00007 2.07545 R13 2.07629 0.00001 0.00000 -0.00009 -0.00009 2.07620 R14 2.94317 0.00002 0.00000 0.00037 0.00036 2.94353 R15 2.07538 0.00003 0.00000 0.00026 0.00026 2.07564 R16 2.07630 0.00000 0.00000 0.00008 0.00008 2.07637 R17 2.04360 -0.00001 0.00000 -0.00031 -0.00031 2.04328 R18 2.61465 -0.00031 0.00000 -0.00042 -0.00042 2.61423 R19 2.63440 -0.00086 0.00000 -0.00440 -0.00440 2.63000 R20 2.04342 -0.00001 0.00000 0.00036 0.00036 2.04378 R21 2.63423 -0.00097 0.00000 -0.00113 -0.00113 2.63310 R22 2.68502 -0.00023 0.00000 0.00002 0.00002 2.68505 R23 2.68454 -0.00007 0.00000 -0.00065 -0.00064 2.68390 R24 2.08624 0.00032 0.00000 0.00098 0.00098 2.08722 R25 2.06698 -0.00019 0.00000 -0.00045 -0.00045 2.06653 A1 2.06935 0.00001 0.00000 -0.00118 -0.00118 2.06817 A2 2.09638 0.00000 0.00000 0.00076 0.00076 2.09714 A3 2.09010 -0.00001 0.00000 0.00038 0.00038 2.09049 A4 2.10682 0.00005 0.00000 -0.00252 -0.00256 2.10427 A5 2.07773 -0.00002 0.00000 -0.00097 -0.00097 2.07676 A6 1.69772 -0.00006 0.00000 0.00396 0.00396 1.70168 A7 2.02340 -0.00002 0.00000 -0.00001 -0.00002 2.02338 A8 1.64126 0.00005 0.00000 0.00520 0.00520 1.64647 A9 1.73667 0.00001 0.00000 -0.00070 -0.00070 1.73596 A10 2.10499 0.00006 0.00000 0.00263 0.00260 2.10759 A11 2.07751 -0.00002 0.00000 -0.00015 -0.00016 2.07735 A12 1.69994 -0.00007 0.00000 -0.00359 -0.00359 1.69635 A13 2.02355 -0.00003 0.00000 0.00042 0.00042 2.02396 A14 1.64474 0.00004 0.00000 -0.00371 -0.00371 1.64103 A15 1.73553 0.00001 0.00000 0.00048 0.00048 1.73601 A16 2.06886 -0.00001 0.00000 0.00081 0.00080 2.06966 A17 2.09008 -0.00001 0.00000 0.00002 0.00002 2.09011 A18 2.09678 0.00001 0.00000 -0.00037 -0.00037 2.09641 A19 1.92252 0.00001 0.00000 0.00048 0.00049 1.92302 A20 1.88607 0.00002 0.00000 -0.00083 -0.00082 1.88525 A21 1.96949 -0.00004 0.00000 -0.00024 -0.00028 1.96921 A22 1.83802 -0.00001 0.00000 0.00068 0.00067 1.83869 A23 1.93673 0.00002 0.00000 -0.00022 -0.00021 1.93652 A24 1.90555 0.00001 0.00000 0.00018 0.00019 1.90575 A25 1.96959 -0.00006 0.00000 -0.00047 -0.00051 1.96908 A26 1.92322 0.00001 0.00000 -0.00063 -0.00062 1.92260 A27 1.88503 0.00003 0.00000 0.00159 0.00160 1.88663 A28 1.93651 0.00003 0.00000 0.00041 0.00042 1.93693 A29 1.90550 0.00001 0.00000 -0.00014 -0.00013 1.90537 A30 1.83852 -0.00002 0.00000 -0.00074 -0.00074 1.83778 A31 1.54743 -0.00001 0.00000 -0.00609 -0.00608 1.54135 A32 1.86907 0.00002 0.00000 -0.00353 -0.00354 1.86553 A33 1.78646 -0.00022 0.00000 -0.00066 -0.00065 1.78581 A34 2.22032 0.00002 0.00000 0.00263 0.00260 2.22291 A35 2.03120 -0.00003 0.00000 0.00215 0.00213 2.03334 A36 1.90155 0.00011 0.00000 0.00103 0.00102 1.90256 A37 1.86736 0.00000 0.00000 0.00375 0.00374 1.87110 A38 1.54434 0.00001 0.00000 0.00504 0.00506 1.54940 A39 1.78857 -0.00025 0.00000 -0.00217 -0.00216 1.78641 A40 2.22176 0.00000 0.00000 -0.00308 -0.00310 2.21866 A41 1.90141 0.00017 0.00000 -0.00036 -0.00036 1.90105 A42 2.03160 -0.00006 0.00000 -0.00046 -0.00046 2.03114 A43 1.84814 -0.00019 0.00000 -0.00097 -0.00097 1.84717 A44 1.84833 -0.00022 0.00000 -0.00059 -0.00060 1.84774 A45 1.87312 0.00002 0.00000 -0.00003 -0.00003 1.87309 A46 1.91455 0.00034 0.00000 0.00358 0.00357 1.91813 A47 1.91430 -0.00025 0.00000 -0.00307 -0.00307 1.91123 A48 1.91408 0.00039 0.00000 0.00401 0.00400 1.91808 A49 1.91485 -0.00030 0.00000 -0.00208 -0.00209 1.91277 A50 1.93200 -0.00020 0.00000 -0.00232 -0.00232 1.92968 D1 -0.57843 -0.00001 0.00000 -0.00671 -0.00670 -0.58512 D2 2.98652 -0.00001 0.00000 0.00266 0.00266 2.98918 D3 1.15140 0.00003 0.00000 0.00135 0.00135 1.15275 D4 2.81286 -0.00001 0.00000 -0.00660 -0.00659 2.80627 D5 0.09462 -0.00002 0.00000 0.00277 0.00277 0.09739 D6 -1.74050 0.00002 0.00000 0.00146 0.00145 -1.73905 D7 0.00027 0.00001 0.00000 0.00137 0.00137 0.00164 D8 -2.89212 -0.00001 0.00000 -0.00059 -0.00059 -2.89271 D9 2.89309 0.00002 0.00000 0.00132 0.00133 2.89441 D10 0.00070 0.00000 0.00000 -0.00064 -0.00064 0.00007 D11 2.71907 -0.00001 0.00000 0.01538 0.01537 2.73444 D12 -1.56477 -0.00001 0.00000 0.01597 0.01597 -1.54879 D13 0.54398 -0.00001 0.00000 0.01548 0.01548 0.55945 D14 -0.83335 -0.00001 0.00000 0.00609 0.00609 -0.82726 D15 1.16600 -0.00001 0.00000 0.00669 0.00669 1.17269 D16 -3.00845 -0.00001 0.00000 0.00619 0.00619 -3.00225 D17 0.95759 0.00002 0.00000 0.00797 0.00797 0.96557 D18 2.95694 0.00002 0.00000 0.00857 0.00858 2.96552 D19 -1.21750 0.00002 0.00000 0.00807 0.00808 -1.20942 D20 -0.99823 -0.00003 0.00000 0.00540 0.00540 -0.99282 D21 3.03807 -0.00003 0.00000 0.00602 0.00601 3.04408 D22 1.00081 0.00005 0.00000 0.00548 0.00548 1.00629 D23 1.12546 0.00003 0.00000 0.00447 0.00447 1.12994 D24 -1.12142 0.00002 0.00000 0.00509 0.00508 -1.11634 D25 3.12450 0.00010 0.00000 0.00455 0.00455 3.12906 D26 -3.11308 0.00001 0.00000 0.00550 0.00551 -3.10757 D27 0.92322 0.00001 0.00000 0.00613 0.00612 0.92934 D28 -1.11404 0.00009 0.00000 0.00559 0.00559 -1.10845 D29 0.58179 -0.00001 0.00000 -0.00434 -0.00435 0.57744 D30 -2.80999 0.00000 0.00000 -0.00231 -0.00232 -2.81231 D31 -2.98819 0.00002 0.00000 0.00336 0.00336 -2.98483 D32 -0.09679 0.00003 0.00000 0.00539 0.00538 -0.09140 D33 -1.15312 -0.00002 0.00000 0.00168 0.00169 -1.15143 D34 1.73828 -0.00001 0.00000 0.00371 0.00372 1.74200 D35 -0.55546 0.00002 0.00000 0.01335 0.01335 -0.54211 D36 -2.73088 0.00002 0.00000 0.01364 0.01365 -2.71724 D37 1.55257 0.00002 0.00000 0.01396 0.01397 1.56653 D38 3.00191 0.00000 0.00000 0.00603 0.00603 3.00793 D39 0.82648 0.00000 0.00000 0.00632 0.00632 0.83281 D40 -1.17325 0.00000 0.00000 0.00665 0.00664 -1.16661 D41 1.21043 -0.00002 0.00000 0.00733 0.00732 1.21775 D42 -0.96499 -0.00002 0.00000 0.00762 0.00762 -0.95738 D43 -2.96473 -0.00002 0.00000 0.00794 0.00794 -2.95679 D44 -3.04209 0.00004 0.00000 0.00534 0.00535 -3.03674 D45 0.99423 0.00001 0.00000 0.00559 0.00558 0.99981 D46 -1.00469 -0.00002 0.00000 0.00608 0.00608 -0.99861 D47 1.11823 -0.00002 0.00000 0.00399 0.00400 1.12224 D48 -1.12863 -0.00004 0.00000 0.00424 0.00423 -1.12440 D49 -3.12755 -0.00008 0.00000 0.00473 0.00473 -3.12282 D50 -0.92715 0.00000 0.00000 0.00432 0.00433 -0.92282 D51 3.10917 -0.00003 0.00000 0.00457 0.00456 3.11373 D52 1.11025 -0.00006 0.00000 0.00505 0.00506 1.11530 D53 0.00722 -0.00001 0.00000 -0.01758 -0.01758 -0.01036 D54 2.17536 -0.00002 0.00000 -0.01844 -0.01845 2.15691 D55 -2.08910 -0.00002 0.00000 -0.01919 -0.01918 -2.10828 D56 -2.16010 0.00000 0.00000 -0.01786 -0.01786 -2.17795 D57 0.00805 -0.00001 0.00000 -0.01873 -0.01873 -0.01068 D58 2.02677 -0.00001 0.00000 -0.01947 -0.01946 2.00731 D59 2.10482 0.00000 0.00000 -0.01866 -0.01867 2.08615 D60 -2.01022 -0.00001 0.00000 -0.01953 -0.01953 -2.02976 D61 0.00850 -0.00001 0.00000 -0.02027 -0.02027 -0.01177 D62 0.00240 0.00000 0.00000 -0.00646 -0.00646 -0.00406 D63 1.77251 0.00002 0.00000 0.00202 0.00200 1.77451 D64 -1.91928 0.00022 0.00000 -0.00559 -0.00559 -1.92488 D65 -1.77261 -0.00001 0.00000 0.00344 0.00345 -1.76916 D66 -0.00251 0.00001 0.00000 0.01191 0.01191 0.00940 D67 2.58889 0.00021 0.00000 0.00431 0.00432 2.59321 D68 1.92254 -0.00019 0.00000 -0.00844 -0.00844 1.91410 D69 -2.59054 -0.00018 0.00000 0.00003 0.00002 -2.59053 D70 0.00085 0.00002 0.00000 -0.00757 -0.00757 -0.00672 D71 2.15736 0.00014 0.00000 0.00364 0.00363 2.16100 D72 -2.47298 0.00001 0.00000 -0.00312 -0.00312 -2.47610 D73 0.18235 0.00018 0.00000 0.00753 0.00753 0.18988 D74 -2.15776 -0.00015 0.00000 0.00130 0.00130 -2.15646 D75 -0.18374 -0.00020 0.00000 0.00436 0.00436 -0.17938 D76 2.47494 -0.00002 0.00000 -0.00325 -0.00326 2.47168 D77 -0.29452 -0.00030 0.00000 -0.00481 -0.00482 -0.29933 D78 1.78393 0.00037 0.00000 0.00196 0.00197 1.78590 D79 -2.37375 0.00018 0.00000 -0.00060 -0.00060 -2.37435 D80 0.29505 0.00031 0.00000 0.00029 0.00029 0.29535 D81 -1.78370 -0.00032 0.00000 -0.00621 -0.00621 -1.78991 D82 2.37393 -0.00014 0.00000 -0.00456 -0.00456 2.36938 Item Value Threshold Converged? Maximum Force 0.000971 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.030935 0.001800 NO RMS Displacement 0.006365 0.001200 NO Predicted change in Energy=-1.065138D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783537 0.704438 1.529464 2 6 0 1.103155 1.365115 0.357142 3 6 0 1.112251 -1.367604 0.359442 4 6 0 0.787456 -0.706988 1.529601 5 1 0 0.316115 1.243072 2.349894 6 1 0 0.322858 -1.247711 2.350315 7 6 0 2.115808 0.779724 -0.605553 8 1 0 1.950234 1.175476 -1.616584 9 1 0 3.111446 1.139601 -0.311817 10 6 0 2.115123 -0.777919 -0.610035 11 1 0 1.938415 -1.168167 -1.621433 12 1 0 3.114035 -1.139967 -0.330052 13 1 0 0.975668 -2.446620 0.306544 14 1 0 0.964567 2.443925 0.304690 15 6 0 -0.718873 -0.692555 -0.871252 16 1 0 -0.388706 -1.350142 -1.663519 17 6 0 -0.714738 0.690828 -0.871974 18 1 0 -0.386996 1.342116 -1.670781 19 8 0 -1.781654 -1.142283 -0.093323 20 8 0 -1.781830 1.146273 -0.100360 21 6 0 -2.579101 0.003141 0.173027 22 1 0 -3.469884 0.001197 -0.479994 23 1 0 -2.874691 0.005470 1.225880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383108 0.000000 3 C 2.402157 2.732735 0.000000 4 C 1.411431 2.401653 1.382453 0.000000 5 H 1.087068 2.146017 3.378071 2.167436 0.000000 6 H 2.167235 3.377641 2.145015 1.087108 2.490793 7 C 2.517720 1.514903 2.559171 2.921252 3.491169 8 H 3.388314 2.156177 3.327784 3.846323 4.290439 9 H 2.999808 2.128755 3.276194 3.493085 3.861256 10 C 2.923689 2.559708 1.514386 2.519081 4.010239 11 H 3.842986 3.321135 2.155501 3.386208 4.921115 12 H 3.505831 3.285013 2.129403 3.009776 4.548554 13 H 3.385501 3.814202 1.088912 2.134856 4.268972 14 H 2.135101 1.088939 3.814782 3.385266 2.458739 15 C 3.157888 3.010439 2.307232 2.834313 3.897901 16 H 3.973737 3.698830 2.519037 3.463094 4.830012 17 C 2.830533 2.295675 3.015198 3.158803 3.427545 18 H 3.466749 2.516654 3.702990 3.977513 4.082892 19 O 3.553029 3.848647 2.937764 3.069803 4.007476 20 O 3.071262 2.929221 3.860920 3.562665 3.227149 21 C 3.693111 3.930378 3.942052 3.698416 3.828636 22 H 4.756475 4.844972 4.855330 4.760771 4.887158 23 H 3.736756 4.292621 4.304853 3.743149 3.602264 6 7 8 9 10 6 H 0.000000 7 C 4.007782 0.000000 8 H 4.925086 1.098279 0.000000 9 H 4.534582 1.098676 1.747031 0.000000 10 C 3.492361 1.557649 2.203652 2.181394 0.000000 11 H 4.288488 2.204032 2.343678 2.901188 1.098383 12 H 3.871258 2.181186 2.893247 2.279643 1.098770 13 H 2.457752 3.541347 4.215185 4.219586 2.218792 14 H 4.269022 2.218888 2.504355 2.586588 3.541296 15 C 3.431020 3.205248 3.342034 4.282652 2.847289 16 H 4.077705 3.453724 3.442614 4.502997 2.776045 17 C 3.900985 2.844445 2.809164 3.892924 3.199053 18 H 4.835319 2.777592 2.343789 3.758576 3.446785 19 O 3.226679 4.375694 4.649658 5.403440 3.947736 20 O 4.020781 3.947298 4.028411 4.897848 4.375903 21 C 3.837523 4.821974 5.009186 5.823139 4.822756 22 H 4.894417 5.641083 5.661135 6.681179 5.640588 23 H 3.613743 5.372029 5.720875 6.283678 5.374246 11 12 13 14 15 11 H 0.000000 12 H 1.746580 0.000000 13 H 2.505677 2.585578 0.000000 14 H 4.207795 4.226984 4.890558 0.000000 15 C 2.801814 3.896699 2.708398 3.748908 0.000000 16 H 2.334604 3.753865 2.635323 4.483318 1.081258 17 C 3.325172 4.278433 3.753659 2.697768 1.383389 18 H 3.422206 4.496166 4.485665 2.634993 2.211171 19 O 4.021779 4.901410 3.076364 4.534427 1.391737 20 O 4.637944 5.408249 4.547335 3.064419 2.259522 21 C 5.000000 5.828515 4.319206 4.304920 2.243871 22 H 5.649778 6.683766 5.135502 5.123183 2.863989 23 H 5.714071 6.292678 4.656521 4.640533 3.087515 16 17 18 19 20 16 H 0.000000 17 C 2.213233 0.000000 18 H 2.692269 1.081520 0.000000 19 O 2.109271 2.259403 3.256637 0.000000 20 O 3.258274 1.393379 2.109536 2.288567 0.000000 21 C 3.162611 2.245170 3.161931 1.420866 1.420257 22 H 3.566582 2.867066 3.566544 2.075374 2.074813 23 H 4.045545 3.088058 4.045479 2.062126 2.062690 21 22 23 21 C 0.000000 22 H 1.104507 0.000000 23 H 1.093562 1.806732 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 -0.812240 -0.699397 1.469847 2 6 0 -1.096529 -1.365376 0.291441 3 6 0 -1.109885 1.367311 0.282208 4 6 0 -0.818328 0.712010 1.464051 5 1 0 -0.368108 -1.233908 2.305767 6 1 0 -0.378686 1.256842 2.295721 7 6 0 -2.081583 -0.785590 -0.702767 8 1 0 -1.885997 -1.185186 -1.706901 9 1 0 -3.084808 -1.145915 -0.436694 10 6 0 -2.083160 0.772020 -0.713648 11 1 0 -1.877640 1.158435 -1.721066 12 1 0 -3.090365 1.133553 -0.464395 13 1 0 -0.973474 2.446328 0.228866 14 1 0 -0.954814 -2.444160 0.247499 15 6 0 0.757375 0.690282 -0.891797 16 1 0 0.449436 1.344087 -1.696055 17 6 0 0.755386 -0.693097 -0.886936 18 1 0 0.452072 -1.348178 -1.692264 19 8 0 1.796333 1.144936 -0.085082 20 8 0 1.800228 -1.143626 -0.082675 21 6 0 2.587433 0.001928 0.209118 22 1 0 3.496872 0.002686 -0.417665 23 1 0 2.852206 0.004381 1.270140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529911 0.9986109 0.9271008 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 649.0853370091 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\endo\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002602 -0.000180 -0.001020 Ang= 0.32 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=164757679. 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) = -500.490583507 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 -0.000039806 0.000050257 -0.000101039 2 6 0.000122420 -0.000041708 0.000118140 3 6 -0.000135509 -0.000071961 -0.000096907 4 6 0.000047282 0.000012430 0.000102609 5 1 -0.000042475 -0.000007889 -0.000021622 6 1 0.000001593 -0.000002626 -0.000004384 7 6 -0.000119732 0.000029619 -0.000010302 8 1 -0.000006128 -0.000002212 -0.000006469 9 1 0.000008971 0.000001875 -0.000006031 10 6 0.000088072 0.000020446 -0.000011866 11 1 -0.000000266 0.000007950 0.000009809 12 1 -0.000016214 -0.000007617 0.000004626 13 1 0.000056713 -0.000011751 0.000040890 14 1 -0.000035980 -0.000007705 -0.000014965 15 6 0.000477824 0.000046261 0.000010736 16 1 -0.000023534 0.000028654 -0.000056217 17 6 -0.000233981 0.000003232 -0.000310050 18 1 0.000052035 0.000010480 0.000037086 19 8 -0.000317254 0.000048703 0.000064134 20 8 0.000242656 -0.000033830 0.000110893 21 6 -0.000126363 -0.000081906 0.000141447 22 1 0.000029663 -0.000027808 -0.000030873 23 1 -0.000029987 0.000037106 0.000030355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477824 RMS 0.000103720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323481 RMS 0.000041103 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 -0.00002 0.00259 0.00399 0.00470 Eigenvalues --- 0.01344 0.01444 0.01500 0.01603 0.02304 Eigenvalues --- 0.02372 0.02529 0.02837 0.03216 0.03506 Eigenvalues --- 0.03609 0.04080 0.04362 0.04646 0.05189 Eigenvalues --- 0.05189 0.05474 0.07201 0.07205 0.07503 Eigenvalues --- 0.07549 0.07945 0.08524 0.09194 0.09443 Eigenvalues --- 0.09548 0.10143 0.10659 0.10959 0.11803 Eigenvalues --- 0.11868 0.12633 0.14564 0.18600 0.18982 Eigenvalues --- 0.23122 0.25514 0.25791 0.25893 0.28658 Eigenvalues --- 0.29173 0.29885 0.30412 0.31510 0.31911 Eigenvalues --- 0.31970 0.32750 0.33968 0.35270 0.35273 Eigenvalues --- 0.35972 0.36064 0.37312 0.38794 0.39093 Eigenvalues --- 0.41530 0.41596 0.43839 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56284 0.56101 0.17476 -0.17417 -0.15643 D76 R18 D29 D1 D35 1 0.15622 -0.12379 -0.11809 0.11709 0.11225 RFO step: Lambda0=3.778281125D-10 Lambda=-2.39201574D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12468361 RMS(Int)= 0.07903712 Iteration 2 RMS(Cart)= 0.06344250 RMS(Int)= 0.01648372 Iteration 3 RMS(Cart)= 0.01309340 RMS(Int)= 0.00535056 Iteration 4 RMS(Cart)= 0.00025358 RMS(Int)= 0.00534433 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00534433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61370 -0.00007 0.00000 -0.01047 -0.01089 2.60281 R2 2.66722 0.00001 0.00000 0.00082 0.00019 2.66740 R3 2.05426 0.00000 0.00000 0.00088 0.00088 2.05514 R4 2.86275 -0.00005 0.00000 -0.00384 -0.00259 2.86017 R5 2.05780 0.00000 0.00000 -0.00205 -0.00205 2.05575 R6 4.33820 -0.00004 0.00000 0.04248 0.04159 4.37979 R7 2.61246 0.00006 0.00000 0.00980 0.00968 2.62214 R8 2.86177 0.00004 0.00000 0.00282 0.00334 2.86512 R9 2.05775 0.00000 0.00000 0.00201 0.00201 2.05975 R10 4.36004 -0.00001 0.00000 -0.06002 -0.06014 4.29990 R11 2.05434 0.00000 0.00000 -0.00134 -0.00134 2.05299 R12 2.07545 0.00001 0.00000 -0.00510 -0.00510 2.07035 R13 2.07620 0.00001 0.00000 0.00277 0.00277 2.07897 R14 2.94353 0.00003 0.00000 0.00039 0.00255 2.94608 R15 2.07564 -0.00001 0.00000 0.00442 0.00442 2.08007 R16 2.07637 -0.00001 0.00000 -0.00269 -0.00269 2.07368 R17 2.04328 0.00002 0.00000 0.00234 0.00234 2.04562 R18 2.61423 -0.00006 0.00000 -0.00167 -0.00625 2.60798 R19 2.63000 0.00032 0.00000 0.02227 0.02103 2.65103 R20 2.04378 0.00000 0.00000 -0.00218 -0.00218 2.04160 R21 2.63310 -0.00002 0.00000 0.00104 0.00032 2.63343 R22 2.68505 -0.00002 0.00000 -0.00584 -0.00363 2.68142 R23 2.68390 0.00010 0.00000 0.00704 0.00970 2.69360 R24 2.08722 0.00000 0.00000 0.00001 0.00001 2.08722 R25 2.06653 0.00004 0.00000 0.00178 0.00178 2.06831 A1 2.06817 0.00003 0.00000 -0.00180 -0.00886 2.05931 A2 2.09714 -0.00001 0.00000 0.00926 0.01250 2.10965 A3 2.09049 -0.00002 0.00000 -0.00131 0.00213 2.09262 A4 2.10427 0.00002 0.00000 -0.04127 -0.04924 2.05502 A5 2.07676 -0.00001 0.00000 0.01059 0.01058 2.08734 A6 1.70168 -0.00001 0.00000 0.00299 0.00735 1.70903 A7 2.02338 0.00000 0.00000 0.02114 0.02960 2.05298 A8 1.64647 -0.00001 0.00000 0.06033 0.05380 1.70027 A9 1.73596 -0.00002 0.00000 -0.04163 -0.04017 1.69580 A10 2.10759 -0.00001 0.00000 0.04341 0.03427 2.14186 A11 2.07735 -0.00001 0.00000 -0.01366 -0.01379 2.06355 A12 1.69635 -0.00002 0.00000 -0.01405 -0.00937 1.68698 A13 2.02396 0.00002 0.00000 -0.01939 -0.01013 2.01384 A14 1.64103 -0.00001 0.00000 -0.05784 -0.06487 1.57616 A15 1.73601 0.00004 0.00000 0.04837 0.05083 1.78683 A16 2.06966 -0.00002 0.00000 0.00191 -0.00465 2.06500 A17 2.09011 0.00002 0.00000 0.00021 0.00313 2.09324 A18 2.09641 0.00000 0.00000 -0.01268 -0.01001 2.08640 A19 1.92302 0.00000 0.00000 0.02379 0.03514 1.95816 A20 1.88525 -0.00001 0.00000 -0.03187 -0.02487 1.86038 A21 1.96921 0.00002 0.00000 0.00639 -0.02370 1.94551 A22 1.83869 0.00000 0.00000 0.01030 0.00600 1.84469 A23 1.93652 0.00000 0.00000 -0.00350 0.00579 1.94231 A24 1.90575 -0.00001 0.00000 -0.00613 0.00180 1.90755 A25 1.96908 -0.00002 0.00000 -0.00849 -0.03669 1.93239 A26 1.92260 0.00000 0.00000 -0.02382 -0.01636 1.90624 A27 1.88663 0.00000 0.00000 0.03311 0.04318 1.92982 A28 1.93693 0.00000 0.00000 0.00286 0.00908 1.94601 A29 1.90537 0.00001 0.00000 0.00782 0.01796 1.92333 A30 1.83778 0.00000 0.00000 -0.01023 -0.01440 1.82338 A31 1.54135 0.00003 0.00000 0.00024 0.00560 1.54695 A32 1.86553 0.00002 0.00000 0.01789 0.00713 1.87266 A33 1.78581 0.00002 0.00000 0.05924 0.06420 1.85001 A34 2.22291 -0.00002 0.00000 -0.01278 -0.01683 2.20608 A35 2.03334 0.00005 0.00000 -0.00296 -0.00434 2.02900 A36 1.90256 -0.00006 0.00000 -0.02175 -0.01875 1.88382 A37 1.87110 0.00000 0.00000 -0.01676 -0.02575 1.84534 A38 1.54940 -0.00001 0.00000 0.01365 0.01742 1.56682 A39 1.78641 -0.00008 0.00000 -0.08714 -0.08171 1.70470 A40 2.21866 0.00002 0.00000 0.02023 0.01602 2.23469 A41 1.90105 0.00001 0.00000 0.01491 0.01587 1.91692 A42 2.03114 0.00002 0.00000 0.00913 0.00870 2.03983 A43 1.84717 0.00005 0.00000 0.01121 0.00780 1.85497 A44 1.84774 0.00011 0.00000 -0.00192 -0.00425 1.84349 A45 1.87309 -0.00010 0.00000 -0.00741 -0.00681 1.86627 A46 1.91813 -0.00001 0.00000 -0.00452 -0.00402 1.91411 A47 1.91123 0.00006 0.00000 0.01224 0.01140 1.92263 A48 1.91808 0.00000 0.00000 -0.00293 -0.00245 1.91563 A49 1.91277 0.00003 0.00000 -0.00170 -0.00251 1.91026 A50 1.92968 0.00001 0.00000 0.00405 0.00405 1.93374 D1 -0.58512 0.00003 0.00000 -0.01047 -0.00550 -0.59063 D2 2.98918 -0.00001 0.00000 0.00902 0.00977 2.99895 D3 1.15275 0.00002 0.00000 0.05323 0.04971 1.20246 D4 2.80627 0.00003 0.00000 -0.03781 -0.03321 2.77306 D5 0.09739 -0.00001 0.00000 -0.01831 -0.01794 0.07945 D6 -1.73905 0.00002 0.00000 0.02589 0.02201 -1.71704 D7 0.00164 -0.00003 0.00000 -0.13252 -0.13220 -0.13056 D8 -2.89271 -0.00001 0.00000 -0.08327 -0.08353 -2.97623 D9 2.89441 -0.00003 0.00000 -0.10373 -0.10323 2.79119 D10 0.00007 -0.00001 0.00000 -0.05449 -0.05456 -0.05449 D11 2.73444 -0.00002 0.00000 0.33489 0.33137 3.06581 D12 -1.54879 -0.00002 0.00000 0.34201 0.34270 -1.20609 D13 0.55945 -0.00002 0.00000 0.31656 0.31467 0.87413 D14 -0.82726 0.00002 0.00000 0.31407 0.31240 -0.51486 D15 1.17269 0.00002 0.00000 0.32119 0.32373 1.49642 D16 -3.00225 0.00001 0.00000 0.29574 0.29570 -2.70655 D17 0.96557 -0.00001 0.00000 0.30219 0.30200 1.26756 D18 2.96552 -0.00001 0.00000 0.30932 0.31333 -3.00434 D19 -1.20942 -0.00001 0.00000 0.28386 0.28530 -0.92412 D20 -0.99282 0.00000 0.00000 0.16557 0.16141 -0.83142 D21 3.04408 -0.00002 0.00000 0.14244 0.14364 -3.09547 D22 1.00629 -0.00003 0.00000 0.13740 0.13760 1.14390 D23 1.12994 0.00002 0.00000 0.13601 0.12393 1.25387 D24 -1.11634 0.00000 0.00000 0.11288 0.10616 -1.01019 D25 3.12906 -0.00001 0.00000 0.10783 0.10012 -3.05401 D26 -3.10757 0.00002 0.00000 0.16428 0.15846 -2.94910 D27 0.92934 0.00000 0.00000 0.14115 0.14069 1.07003 D28 -1.10845 -0.00001 0.00000 0.13611 0.13466 -0.97379 D29 0.57744 0.00001 0.00000 -0.01900 -0.02447 0.55297 D30 -2.81231 -0.00001 0.00000 -0.06654 -0.07103 -2.88334 D31 -2.98483 0.00000 0.00000 0.00404 0.00203 -2.98280 D32 -0.09140 -0.00002 0.00000 -0.04350 -0.04453 -0.13593 D33 -1.15143 0.00003 0.00000 0.04862 0.05212 -1.09931 D34 1.74200 0.00001 0.00000 0.00108 0.00555 1.74756 D35 -0.54211 0.00000 0.00000 0.32416 0.32216 -0.21996 D36 -2.71724 0.00001 0.00000 0.34488 0.34796 -2.36928 D37 1.56653 0.00001 0.00000 0.35128 0.35027 1.91680 D38 3.00793 0.00002 0.00000 0.30106 0.29758 -2.97767 D39 0.83281 0.00002 0.00000 0.32179 0.32339 1.15619 D40 -1.16661 0.00002 0.00000 0.32819 0.32570 -0.84091 D41 1.21775 -0.00003 0.00000 0.27983 0.27480 1.49254 D42 -0.95738 -0.00002 0.00000 0.30055 0.30060 -0.65678 D43 -2.95679 -0.00002 0.00000 0.30695 0.30291 -2.65388 D44 -3.03674 -0.00001 0.00000 0.15923 0.15785 -2.87889 D45 0.99981 0.00000 0.00000 0.16908 0.17224 1.17205 D46 -0.99861 0.00005 0.00000 0.16082 0.16115 -0.83746 D47 1.12224 0.00000 0.00000 0.12828 0.13508 1.25731 D48 -1.12440 0.00001 0.00000 0.13813 0.14947 -0.97493 D49 -3.12282 0.00006 0.00000 0.12987 0.13838 -2.98445 D50 -0.92282 -0.00002 0.00000 0.15316 0.15366 -0.76917 D51 3.11373 -0.00001 0.00000 0.16301 0.16805 -3.00141 D52 1.11530 0.00004 0.00000 0.15475 0.15696 1.27226 D53 -0.01036 0.00001 0.00000 -0.43597 -0.43145 -0.44181 D54 2.15691 0.00001 0.00000 -0.47154 -0.47258 1.68433 D55 -2.10828 0.00002 0.00000 -0.47769 -0.47406 -2.58235 D56 -2.17795 0.00000 0.00000 -0.46943 -0.46430 -2.64225 D57 -0.01068 0.00000 0.00000 -0.50501 -0.50543 -0.51611 D58 2.00731 0.00000 0.00000 -0.51115 -0.50691 1.50040 D59 2.08615 0.00001 0.00000 -0.47631 -0.47602 1.61013 D60 -2.02976 0.00000 0.00000 -0.51188 -0.51715 -2.54691 D61 -0.01177 0.00001 0.00000 -0.51803 -0.51864 -0.53041 D62 -0.00406 -0.00001 0.00000 -0.19564 -0.19449 -0.19855 D63 1.77451 -0.00001 0.00000 -0.18175 -0.18545 1.58905 D64 -1.92488 0.00008 0.00000 -0.09413 -0.09614 -2.02101 D65 -1.76916 -0.00006 0.00000 -0.20508 -0.20005 -1.96921 D66 0.00940 -0.00006 0.00000 -0.19119 -0.19100 -0.18160 D67 2.59321 0.00004 0.00000 -0.10356 -0.10169 2.49152 D68 1.91410 0.00000 0.00000 -0.12882 -0.12578 1.78832 D69 -2.59053 -0.00001 0.00000 -0.11493 -0.11673 -2.70726 D70 -0.00672 0.00009 0.00000 -0.02731 -0.02742 -0.03414 D71 2.16100 -0.00006 0.00000 0.07044 0.06284 2.22384 D72 -2.47610 0.00000 0.00000 0.10055 0.10154 -2.37456 D73 0.18988 -0.00007 0.00000 0.03101 0.03207 0.22195 D74 -2.15646 -0.00003 0.00000 0.06759 0.07312 -2.08334 D75 -0.17938 -0.00007 0.00000 0.01375 0.01310 -0.16628 D76 2.47168 0.00002 0.00000 0.09453 0.09356 2.56524 D77 -0.29933 0.00005 0.00000 -0.02239 -0.02396 -0.32329 D78 1.78590 0.00000 0.00000 -0.03284 -0.03310 1.75279 D79 -2.37435 0.00004 0.00000 -0.02283 -0.02327 -2.39762 D80 0.29535 0.00002 0.00000 0.00367 0.00528 0.30063 D81 -1.78991 0.00008 0.00000 0.01515 0.01544 -1.77447 D82 2.36938 0.00005 0.00000 0.01309 0.01359 2.38297 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.879567 0.001800 NO RMS Displacement 0.179417 0.001200 NO Predicted change in Energy=-5.706300D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708895 0.696390 1.511379 2 6 0 1.034568 1.363408 0.351159 3 6 0 1.186173 -1.353132 0.350556 4 6 0 0.866106 -0.706148 1.535601 5 1 0 0.154729 1.193535 2.304141 6 1 0 0.477420 -1.280860 2.371596 7 6 0 2.181365 0.821712 -0.474803 8 1 0 2.312955 1.373299 -1.412211 9 1 0 3.098455 0.999439 0.106295 10 6 0 2.024682 -0.707394 -0.735102 11 1 0 1.563278 -0.904613 -1.714798 12 1 0 3.011043 -1.184476 -0.795499 13 1 0 1.159469 -2.442660 0.334436 14 1 0 0.799648 2.421287 0.255587 15 6 0 -0.714453 -0.801976 -0.772536 16 1 0 -0.471966 -1.562417 -1.503789 17 6 0 -0.691587 0.563358 -0.972464 18 1 0 -0.290394 1.105996 -1.816135 19 8 0 -1.775824 -1.093490 0.097259 20 8 0 -1.746005 1.159754 -0.283628 21 6 0 -2.562821 0.084744 0.173437 22 1 0 -3.447409 -0.016108 -0.480230 23 1 0 -2.864133 0.270770 1.209073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377347 0.000000 3 C 2.403298 2.720767 0.000000 4 C 1.411529 2.390470 1.387574 0.000000 5 H 1.087532 2.148747 3.371332 2.169218 0.000000 6 H 2.168657 3.374127 2.142932 1.086397 2.496260 7 C 2.475639 1.513535 2.530132 2.847101 3.459484 8 H 3.402733 2.178037 3.436628 3.886782 4.301340 9 H 2.788565 2.109991 3.041558 3.152035 3.678821 10 C 2.957799 2.539391 1.516155 2.549194 4.043173 11 H 3.701540 3.113138 2.146873 3.330245 4.747432 12 H 3.762874 3.422424 2.161490 3.203682 4.839548 13 H 3.382580 3.808153 1.089975 2.131744 4.255720 14 H 2.135537 1.087856 3.795347 3.379897 2.473837 15 C 3.080144 3.001775 2.275409 2.799080 3.768751 16 H 3.948149 3.777688 2.496361 3.429508 4.742188 17 C 2.854562 2.317686 2.991537 3.213789 3.442312 18 H 3.498386 2.553223 3.594733 3.981896 4.145175 19 O 3.373016 3.741539 2.984124 3.032929 3.718582 20 O 3.076246 2.859373 3.913368 3.689757 3.210994 21 C 3.587246 3.822012 4.019181 3.773400 3.626900 22 H 4.663585 4.762603 4.893661 4.811044 4.710771 23 H 3.610966 4.138809 4.447369 3.869841 3.341287 6 7 8 9 10 6 H 0.000000 7 C 3.927623 0.000000 8 H 4.973022 1.095582 0.000000 9 H 4.147430 1.100144 1.750041 0.000000 10 C 3.517734 1.558997 2.207003 2.184998 0.000000 11 H 4.244911 2.213553 2.417118 3.049354 1.100724 12 H 4.056972 2.194539 2.722109 2.364393 1.097344 13 H 2.442333 3.515005 4.352339 3.957241 2.214419 14 H 4.276356 2.236347 2.483934 2.707112 3.502973 15 C 3.396389 3.333282 3.782355 4.307634 2.741023 16 H 3.999902 3.712553 4.047543 4.680105 2.748671 17 C 3.993802 2.927160 3.142715 3.964632 3.008199 18 H 4.880954 2.826585 2.648024 3.897614 3.133144 19 O 3.206997 4.433350 5.008160 5.304624 3.909698 20 O 4.236795 3.946524 4.218348 4.862770 4.231801 21 C 3.992474 4.844650 5.286573 5.735087 4.743217 22 H 5.013661 5.690788 5.998403 6.650089 5.521468 23 H 3.863288 5.347525 5.906686 6.107335 5.351367 11 12 13 14 15 11 H 0.000000 12 H 1.737659 0.000000 13 H 2.593841 2.507609 0.000000 14 H 3.940452 4.358506 4.877876 0.000000 15 C 2.467074 3.745151 2.725585 3.706611 0.000000 16 H 2.149291 3.574334 2.610647 4.536773 1.082498 17 C 2.791132 4.098257 3.764378 2.680260 1.380084 18 H 2.736589 4.145775 4.395454 2.685185 2.215690 19 O 3.803791 4.870256 3.239207 4.360251 1.402865 20 O 4.154662 5.327938 4.669172 2.891811 2.269695 21 C 4.644239 5.798079 4.502126 4.095410 2.257787 22 H 5.236467 6.570851 5.270214 4.951749 2.858685 23 H 5.434383 6.376029 4.931234 4.353981 3.114271 16 17 18 19 20 16 H 0.000000 17 C 2.202149 0.000000 18 H 2.692760 1.080367 0.000000 19 O 2.117379 2.250560 3.271898 0.000000 20 O 3.243791 1.393550 2.114301 2.285404 0.000000 21 C 3.146093 2.245813 3.188303 1.418945 1.425392 22 H 3.505996 2.858781 3.607007 2.070855 2.077518 23 H 4.054955 3.092680 4.058771 2.069240 2.066074 21 22 23 21 C 0.000000 22 H 1.104512 0.000000 23 H 1.094504 1.810043 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 -0.730049 -0.572318 1.505074 2 6 0 -1.015268 -1.338536 0.396631 3 6 0 -1.186256 1.366545 0.160259 4 6 0 -0.897979 0.825617 1.405110 5 1 0 -0.196856 -0.994965 2.353484 6 1 0 -0.539192 1.472965 2.200391 7 6 0 -2.140102 -0.880093 -0.506346 8 1 0 -2.238983 -1.510502 -1.396912 9 1 0 -3.073251 -1.016792 0.060102 10 6 0 -1.986493 0.622859 -0.891064 11 1 0 -1.496747 0.740710 -1.869764 12 1 0 -2.973939 1.083459 -1.021304 13 1 0 -1.166884 2.450983 0.052258 14 1 0 -0.769955 -2.398370 0.398520 15 6 0 0.751756 0.740614 -0.854535 16 1 0 0.526317 1.433852 -1.654784 17 6 0 0.744808 -0.636920 -0.938109 18 1 0 0.373526 -1.253084 -1.744139 19 8 0 1.783891 1.115223 0.018618 20 8 0 1.781898 -1.162400 -0.169803 21 6 0 2.576615 -0.044570 0.218301 22 1 0 3.480049 0.009060 -0.414849 23 1 0 2.847415 -0.139088 1.274555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9636903 1.0069131 0.9392850 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 650.9490311773 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= 1.15D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\endo\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999562 0.029243 0.000666 -0.004438 Ang= 3.39 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=164757679. 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) = -500.487293953 A.U. after 15 cycles NFock= 15 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 -0.001600091 -0.001292705 0.003297052 2 6 0.001443138 0.004175675 -0.002248488 3 6 0.001410342 -0.003163343 0.002264460 4 6 -0.000629258 -0.000389160 -0.003045947 5 1 0.000200937 -0.000156019 0.000008337 6 1 0.000449359 -0.000214371 0.000404390 7 6 0.000616100 -0.005544734 -0.002325743 8 1 -0.001788823 -0.000406675 -0.001139659 9 1 0.000744962 -0.001960616 -0.001131687 10 6 0.001137080 0.005937298 0.000587651 11 1 0.002364771 0.001281938 -0.000433141 12 1 0.001366267 0.001182153 0.002975147 13 1 -0.001648542 0.000226725 -0.000575249 14 1 0.000722060 0.000317658 0.000428915 15 6 -0.010734182 -0.002511518 0.000995913 16 1 0.001264021 -0.000719298 0.001608190 17 6 0.001179845 0.003645366 0.004621786 18 1 -0.001815225 0.000128897 -0.000414046 19 8 0.004279857 -0.000686561 -0.001486545 20 8 -0.002333702 -0.000824027 -0.001256688 21 6 0.003077396 0.001110830 -0.003114295 22 1 -0.000365386 0.000760998 0.000489249 23 1 0.000659073 -0.000898510 -0.000509601 ------------------------------------------------------------------- Cartesian Forces: Max 0.010734182 RMS 0.002385404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006372779 RMS 0.001217316 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 --- -0.03887 0.00117 0.00285 0.00405 0.00482 Eigenvalues --- 0.01344 0.01446 0.01500 0.01602 0.02303 Eigenvalues --- 0.02371 0.02527 0.02836 0.03216 0.03505 Eigenvalues --- 0.03569 0.04065 0.04361 0.04633 0.05177 Eigenvalues --- 0.05183 0.05465 0.07162 0.07191 0.07498 Eigenvalues --- 0.07540 0.07945 0.08515 0.09101 0.09438 Eigenvalues --- 0.09567 0.10131 0.10653 0.10961 0.11762 Eigenvalues --- 0.11847 0.12590 0.14408 0.18118 0.18947 Eigenvalues --- 0.23058 0.25370 0.25435 0.25759 0.28418 Eigenvalues --- 0.29122 0.29870 0.30386 0.31478 0.31878 Eigenvalues --- 0.31927 0.32751 0.33962 0.35269 0.35271 Eigenvalues --- 0.35969 0.36063 0.37308 0.38794 0.39094 Eigenvalues --- 0.41316 0.41440 0.43785 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D72 1 -0.56181 -0.56113 0.17595 -0.17336 0.15608 D76 R18 D29 D65 D1 1 -0.15601 0.12304 0.12135 -0.11503 -0.11364 RFO step: Lambda0=3.941456286D-05 Lambda=-3.70897558D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05236202 RMS(Int)= 0.00198305 Iteration 2 RMS(Cart)= 0.00236931 RMS(Int)= 0.00061853 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00061853 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60281 0.00329 0.00000 0.01684 0.01652 2.61933 R2 2.66740 0.00035 0.00000 0.00062 0.00018 2.66759 R3 2.05514 -0.00017 0.00000 -0.00094 -0.00094 2.05419 R4 2.86017 0.00265 0.00000 0.00564 0.00613 2.86629 R5 2.05575 0.00011 0.00000 0.00061 0.00061 2.05636 R6 4.37979 0.00142 0.00000 -0.07912 -0.07912 4.30067 R7 2.62214 -0.00160 0.00000 -0.00407 -0.00418 2.61796 R8 2.86512 0.00286 0.00000 0.00202 0.00203 2.86715 R9 2.05975 -0.00018 0.00000 -0.00162 -0.00162 2.05814 R10 4.29990 0.00216 0.00000 0.07338 0.07324 4.37314 R11 2.05299 0.00026 0.00000 0.00140 0.00140 2.05439 R12 2.07035 0.00055 0.00000 0.00232 0.00232 2.07267 R13 2.07897 -0.00029 0.00000 -0.00195 -0.00195 2.07702 R14 2.94608 -0.00637 0.00000 -0.01980 -0.01918 2.92690 R15 2.08007 -0.00083 0.00000 -0.00297 -0.00297 2.07710 R16 2.07368 0.00055 0.00000 0.00206 0.00206 2.07574 R17 2.04562 -0.00030 0.00000 -0.00199 -0.00199 2.04363 R18 2.60798 0.00332 0.00000 0.01161 0.01156 2.61954 R19 2.65103 -0.00594 0.00000 -0.02649 -0.02656 2.62447 R20 2.04160 -0.00029 0.00000 0.00205 0.00205 2.04365 R21 2.63343 -0.00180 0.00000 0.00530 0.00543 2.63886 R22 2.68142 0.00024 0.00000 0.00616 0.00600 2.68742 R23 2.69360 -0.00190 0.00000 -0.01400 -0.01400 2.67961 R24 2.08722 -0.00007 0.00000 0.00011 0.00011 2.08733 R25 2.06831 -0.00082 0.00000 -0.00183 -0.00183 2.06649 A1 2.05931 -0.00074 0.00000 0.00060 -0.00018 2.05913 A2 2.10965 0.00043 0.00000 -0.00272 -0.00237 2.10728 A3 2.09262 0.00034 0.00000 -0.00086 -0.00049 2.09213 A4 2.05502 -0.00099 0.00000 0.00615 0.00521 2.06023 A5 2.08734 0.00028 0.00000 -0.00269 -0.00274 2.08460 A6 1.70903 -0.00123 0.00000 0.00057 0.00101 1.71005 A7 2.05298 0.00068 0.00000 -0.01052 -0.00969 2.04330 A8 1.70027 0.00115 0.00000 0.00289 0.00248 1.70275 A9 1.69580 0.00020 0.00000 0.01246 0.01249 1.70829 A10 2.14186 -0.00133 0.00000 -0.01572 -0.01623 2.12564 A11 2.06355 0.00036 0.00000 0.01091 0.01037 2.07392 A12 1.68698 -0.00109 0.00000 -0.02228 -0.02137 1.66561 A13 2.01384 0.00090 0.00000 0.00595 0.00713 2.02097 A14 1.57616 0.00190 0.00000 0.03381 0.03244 1.60860 A15 1.78683 -0.00069 0.00000 -0.01548 -0.01528 1.77155 A16 2.06500 0.00105 0.00000 0.01059 0.00994 2.07494 A17 2.09324 -0.00039 0.00000 -0.00384 -0.00370 2.08953 A18 2.08640 -0.00042 0.00000 0.00156 0.00162 2.08802 A19 1.95816 0.00014 0.00000 -0.01280 -0.01175 1.94640 A20 1.86038 0.00051 0.00000 0.00540 0.00590 1.86628 A21 1.94551 0.00079 0.00000 0.01734 0.01499 1.96050 A22 1.84469 0.00070 0.00000 0.00706 0.00669 1.85138 A23 1.94231 -0.00044 0.00000 -0.00182 -0.00112 1.94119 A24 1.90755 -0.00173 0.00000 -0.01591 -0.01523 1.89232 A25 1.93239 0.00168 0.00000 0.02640 0.02367 1.95606 A26 1.90624 0.00067 0.00000 0.00982 0.01046 1.91670 A27 1.92982 -0.00040 0.00000 -0.02174 -0.02052 1.90930 A28 1.94601 -0.00187 0.00000 -0.01290 -0.01243 1.93358 A29 1.92333 -0.00098 0.00000 -0.01375 -0.01275 1.91058 A30 1.82338 0.00081 0.00000 0.01063 0.01018 1.83355 A31 1.54695 -0.00053 0.00000 -0.02722 -0.02624 1.52071 A32 1.87266 -0.00054 0.00000 -0.02050 -0.02121 1.85145 A33 1.85001 0.00002 0.00000 -0.02199 -0.02188 1.82813 A34 2.20608 0.00018 0.00000 0.02238 0.02062 2.22670 A35 2.02900 -0.00048 0.00000 0.00898 0.00773 2.03673 A36 1.88382 0.00090 0.00000 0.01077 0.01098 1.89480 A37 1.84534 -0.00002 0.00000 0.03063 0.03021 1.87555 A38 1.56682 -0.00005 0.00000 0.02101 0.02158 1.58841 A39 1.70470 0.00146 0.00000 0.03420 0.03472 1.73942 A40 2.23469 -0.00034 0.00000 -0.01734 -0.01924 2.21545 A41 1.91692 -0.00008 0.00000 -0.01251 -0.01319 1.90372 A42 2.03983 -0.00013 0.00000 -0.00864 -0.01025 2.02958 A43 1.85497 -0.00153 0.00000 -0.00710 -0.00737 1.84760 A44 1.84349 -0.00208 0.00000 0.00237 0.00255 1.84604 A45 1.86627 0.00267 0.00000 0.00566 0.00553 1.87180 A46 1.91411 0.00027 0.00000 0.00555 0.00554 1.91965 A47 1.92263 -0.00161 0.00000 -0.01552 -0.01547 1.90716 A48 1.91563 -0.00054 0.00000 0.00086 0.00083 1.91646 A49 1.91026 -0.00061 0.00000 0.00741 0.00748 1.91775 A50 1.93374 -0.00008 0.00000 -0.00361 -0.00362 1.93011 D1 -0.59063 0.00026 0.00000 -0.01795 -0.01752 -0.60815 D2 2.99895 0.00018 0.00000 0.00167 0.00195 3.00091 D3 1.20246 0.00063 0.00000 -0.01267 -0.01268 1.18978 D4 2.77306 0.00009 0.00000 -0.00278 -0.00256 2.77050 D5 0.07945 0.00002 0.00000 0.01684 0.01691 0.09636 D6 -1.71704 0.00046 0.00000 0.00250 0.00228 -1.71476 D7 -0.13056 0.00060 0.00000 0.05601 0.05583 -0.07472 D8 -2.97623 -0.00020 0.00000 0.02464 0.02442 -2.95181 D9 2.79119 0.00078 0.00000 0.04074 0.04076 2.83195 D10 -0.05449 -0.00002 0.00000 0.00937 0.00935 -0.04514 D11 3.06581 -0.00083 0.00000 -0.07840 -0.07847 2.98734 D12 -1.20609 0.00039 0.00000 -0.07341 -0.07316 -1.27925 D13 0.87413 -0.00096 0.00000 -0.07963 -0.07951 0.79462 D14 -0.51486 -0.00085 0.00000 -0.09571 -0.09580 -0.61066 D15 1.49642 0.00036 0.00000 -0.09072 -0.09048 1.40594 D16 -2.70655 -0.00098 0.00000 -0.09694 -0.09684 -2.80338 D17 1.26756 0.00019 0.00000 -0.08228 -0.08242 1.18514 D18 -3.00434 0.00141 0.00000 -0.07729 -0.07710 -3.08144 D19 -0.92412 0.00006 0.00000 -0.08351 -0.08346 -1.00758 D20 -0.83142 -0.00052 0.00000 -0.03207 -0.03272 -0.86413 D21 -3.09547 -0.00013 0.00000 -0.02826 -0.02823 -3.12370 D22 1.14390 -0.00008 0.00000 -0.02486 -0.02455 1.11935 D23 1.25387 -0.00156 0.00000 -0.02490 -0.02651 1.22736 D24 -1.01019 -0.00117 0.00000 -0.02108 -0.02202 -1.03220 D25 -3.05401 -0.00112 0.00000 -0.01768 -0.01833 -3.07234 D26 -2.94910 -0.00057 0.00000 -0.03239 -0.03317 -2.98227 D27 1.07003 -0.00018 0.00000 -0.02858 -0.02868 1.04135 D28 -0.97379 -0.00013 0.00000 -0.02518 -0.02500 -0.99879 D29 0.55297 -0.00005 0.00000 -0.00006 -0.00085 0.55212 D30 -2.88334 0.00076 0.00000 0.03024 0.02960 -2.85374 D31 -2.98280 -0.00004 0.00000 0.00494 0.00472 -2.97808 D32 -0.13593 0.00077 0.00000 0.03523 0.03518 -0.10076 D33 -1.09931 -0.00139 0.00000 -0.02341 -0.02316 -1.12247 D34 1.74756 -0.00059 0.00000 0.00688 0.00730 1.75485 D35 -0.21996 -0.00079 0.00000 -0.09097 -0.09096 -0.31091 D36 -2.36928 -0.00001 0.00000 -0.09892 -0.09864 -2.46792 D37 1.91680 -0.00115 0.00000 -0.10527 -0.10532 1.81148 D38 -2.97767 -0.00070 0.00000 -0.09704 -0.09725 -3.07492 D39 1.15619 0.00007 0.00000 -0.10499 -0.10493 1.05126 D40 -0.84091 -0.00107 0.00000 -0.11135 -0.11161 -0.95252 D41 1.49254 -0.00097 0.00000 -0.09710 -0.09735 1.39520 D42 -0.65678 -0.00020 0.00000 -0.10505 -0.10503 -0.76181 D43 -2.65388 -0.00134 0.00000 -0.11141 -0.11171 -2.76559 D44 -2.87889 0.00029 0.00000 -0.02732 -0.02733 -2.90622 D45 1.17205 0.00041 0.00000 -0.03664 -0.03597 1.13608 D46 -0.83746 -0.00038 0.00000 -0.02896 -0.02901 -0.86648 D47 1.25731 0.00146 0.00000 -0.01443 -0.01347 1.24384 D48 -0.97493 0.00157 0.00000 -0.02376 -0.02212 -0.99705 D49 -2.98445 0.00079 0.00000 -0.01608 -0.01516 -2.99960 D50 -0.76917 0.00013 0.00000 -0.02716 -0.02686 -0.79602 D51 -3.00141 0.00025 0.00000 -0.03648 -0.03550 -3.03691 D52 1.27226 -0.00054 0.00000 -0.02880 -0.02854 1.24372 D53 -0.44181 0.00090 0.00000 0.11898 0.11967 -0.32214 D54 1.68433 0.00164 0.00000 0.14105 0.14104 1.82537 D55 -2.58235 0.00093 0.00000 0.13800 0.13855 -2.44380 D56 -2.64225 0.00046 0.00000 0.12396 0.12455 -2.51770 D57 -0.51611 0.00120 0.00000 0.14603 0.14592 -0.37019 D58 1.50040 0.00049 0.00000 0.14299 0.14343 1.64383 D59 1.61013 0.00092 0.00000 0.12607 0.12624 1.73637 D60 -2.54691 0.00166 0.00000 0.14814 0.14760 -2.39931 D61 -0.53041 0.00095 0.00000 0.14510 0.14512 -0.38529 D62 -0.19855 0.00049 0.00000 0.04028 0.04057 -0.15798 D63 1.58905 0.00025 0.00000 0.08710 0.08634 1.67539 D64 -2.02101 -0.00112 0.00000 -0.00720 -0.00715 -2.02816 D65 -1.96921 0.00155 0.00000 0.08267 0.08370 -1.88551 D66 -0.18160 0.00131 0.00000 0.12950 0.12947 -0.05213 D67 2.49152 -0.00006 0.00000 0.03520 0.03599 2.52750 D68 1.78832 0.00068 0.00000 0.00997 0.01020 1.79852 D69 -2.70726 0.00044 0.00000 0.05679 0.05597 -2.65129 D70 -0.03414 -0.00093 0.00000 -0.03751 -0.03751 -0.07165 D71 2.22384 0.00038 0.00000 -0.00204 -0.00254 2.22129 D72 -2.37456 -0.00040 0.00000 -0.04235 -0.04208 -2.41664 D73 0.22195 0.00057 0.00000 0.02725 0.02736 0.24930 D74 -2.08334 0.00007 0.00000 -0.01497 -0.01484 -2.09818 D75 -0.16628 0.00066 0.00000 0.03000 0.02969 -0.13659 D76 2.56524 -0.00061 0.00000 -0.05500 -0.05523 2.51001 D77 -0.32329 -0.00082 0.00000 -0.00986 -0.00981 -0.33310 D78 1.75279 0.00022 0.00000 -0.00253 -0.00252 1.75028 D79 -2.39762 -0.00076 0.00000 -0.01353 -0.01346 -2.41108 D80 0.30063 0.00009 0.00000 -0.01157 -0.01161 0.28901 D81 -1.77447 -0.00148 0.00000 -0.02194 -0.02193 -1.79640 D82 2.38297 -0.00064 0.00000 -0.02277 -0.02280 2.36017 Item Value Threshold Converged? Maximum Force 0.006373 0.000450 NO RMS Force 0.001217 0.000300 NO Maximum Displacement 0.299100 0.001800 NO RMS Displacement 0.052044 0.001200 NO Predicted change in Energy=-2.613013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719010 0.689353 1.509278 2 6 0 1.035706 1.359239 0.337866 3 6 0 1.179322 -1.369631 0.347396 4 6 0 0.839919 -0.717034 1.521344 5 1 0 0.185581 1.193768 2.310938 6 1 0 0.435045 -1.285681 2.354760 7 6 0 2.164212 0.810846 -0.514398 8 1 0 2.222497 1.322745 -1.482669 9 1 0 3.102404 1.042415 0.009265 10 6 0 2.071439 -0.724452 -0.696568 11 1 0 1.709503 -0.976632 -1.703317 12 1 0 3.077389 -1.161597 -0.637222 13 1 0 1.122349 -2.456793 0.315572 14 1 0 0.826935 2.424181 0.257574 15 6 0 -0.741055 -0.773175 -0.797924 16 1 0 -0.469008 -1.518473 -1.532798 17 6 0 -0.694030 0.605470 -0.934602 18 1 0 -0.333158 1.161903 -1.788825 19 8 0 -1.781263 -1.096865 0.063462 20 8 0 -1.762801 1.170113 -0.235384 21 6 0 -2.569822 0.080818 0.180355 22 1 0 -3.459972 0.005192 -0.469248 23 1 0 -2.866006 0.214707 1.224469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386092 0.000000 3 C 2.408584 2.732664 0.000000 4 C 1.411626 2.397887 1.385364 0.000000 5 H 1.087032 2.154787 3.378466 2.168589 0.000000 6 H 2.167080 3.379979 2.142546 1.087136 2.492352 7 C 2.489706 1.516778 2.543065 2.869219 3.470466 8 H 3.407845 2.173512 3.418515 3.885397 4.307797 9 H 2.838179 2.116506 3.103312 3.240506 3.718664 10 C 2.948502 2.546481 1.517231 2.536894 4.034987 11 H 3.751980 3.174386 2.154290 3.349927 4.811155 12 H 3.687198 3.387311 2.148350 3.140591 4.754150 13 H 3.389078 3.817080 1.089118 2.135513 4.264459 14 H 2.141971 1.088180 3.811202 3.385929 2.478217 15 C 3.097412 2.999015 2.314167 2.807425 3.793750 16 H 3.942095 3.747636 2.504851 3.418096 4.749636 17 C 2.824230 2.275815 3.008985 3.183346 3.413699 18 H 3.493973 2.536838 3.641388 3.982930 4.132573 19 O 3.395928 3.747408 2.986652 3.023291 3.763857 20 O 3.071541 2.862870 3.930143 3.663546 3.206323 21 C 3.598995 3.828707 4.023405 3.749820 3.656540 22 H 4.674027 4.764032 4.907148 4.793029 4.736265 23 H 3.627499 4.161656 4.432163 3.832775 3.383957 6 7 8 9 10 6 H 0.000000 7 C 3.951900 0.000000 8 H 4.972397 1.096807 0.000000 9 H 4.246903 1.099114 1.754619 0.000000 10 C 3.507615 1.548849 2.198132 2.164002 0.000000 11 H 4.264709 2.194394 2.366216 2.991598 1.099153 12 H 3.993661 2.177041 2.759995 2.297006 1.098432 13 H 2.449934 3.528710 4.327690 4.032232 2.219506 14 H 4.279585 2.233182 2.487811 2.673705 3.517537 15 C 3.403717 3.321157 3.693832 4.326673 2.814742 16 H 3.998076 3.660153 3.913979 4.657370 2.789915 17 C 3.958682 2.896256 3.053029 3.936333 3.077852 18 H 4.873408 2.825644 2.578948 3.879496 3.245527 19 O 3.193387 4.420414 4.926980 5.331947 3.944573 20 O 4.191694 3.953271 4.178710 4.873026 4.301565 21 C 3.952794 4.840113 5.222485 5.755700 4.791530 22 H 4.981218 5.681775 5.920593 6.661050 5.583956 23 H 3.798114 5.355571 5.869345 6.146848 5.380592 11 12 13 14 15 11 H 0.000000 12 H 1.744100 0.000000 13 H 2.571292 2.531310 0.000000 14 H 4.023624 4.327009 4.890250 0.000000 15 C 2.620375 3.841511 2.747128 3.714264 0.000000 16 H 2.251351 3.675099 2.613299 4.519892 1.081443 17 C 2.978412 4.175471 3.773542 2.653739 1.386201 18 H 2.958565 4.284469 4.431923 2.669627 2.211966 19 O 3.914258 4.909343 3.216197 4.386131 1.388810 20 O 4.338229 5.387558 4.667129 2.919319 2.266448 21 C 4.793646 5.839779 4.482173 4.127380 2.242927 22 H 5.404662 6.642793 5.260701 4.975676 2.847173 23 H 5.561160 6.378405 4.885692 4.410723 3.095384 16 17 18 19 20 16 H 0.000000 17 C 2.218019 0.000000 18 H 2.696001 1.081454 0.000000 19 O 2.108984 2.253032 3.260370 0.000000 20 O 3.253564 1.396424 2.111190 2.286666 0.000000 21 C 3.147387 2.244323 3.170028 1.422120 1.417986 22 H 3.521159 2.868331 3.585558 2.077588 2.071744 23 H 4.043765 3.087356 4.048758 2.060297 2.064227 21 22 23 21 C 0.000000 22 H 1.104568 0.000000 23 H 1.093537 1.807033 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 -0.728978 -0.566647 1.508192 2 6 0 -1.006899 -1.341551 0.393054 3 6 0 -1.192268 1.374852 0.160149 4 6 0 -0.871560 0.833127 1.394213 5 1 0 -0.207543 -0.989897 2.362946 6 1 0 -0.495749 1.479233 2.183629 7 6 0 -2.122607 -0.889208 -0.529549 8 1 0 -2.149562 -1.484557 -1.450319 9 1 0 -3.069598 -1.090407 -0.009185 10 6 0 -2.048844 0.625719 -0.843378 11 1 0 -1.666459 0.795333 -1.859818 12 1 0 -3.062482 1.048904 -0.845567 13 1 0 -1.151111 2.455915 0.034497 14 1 0 -0.780037 -2.405665 0.411176 15 6 0 0.764213 0.714069 -0.884319 16 1 0 0.498761 1.387597 -1.687696 17 6 0 0.741532 -0.671850 -0.900709 18 1 0 0.410024 -1.306844 -1.710912 19 8 0 1.778150 1.129620 -0.031066 20 8 0 1.801493 -1.154765 -0.130465 21 6 0 2.581491 -0.019555 0.206559 22 1 0 3.485894 0.014502 -0.426661 23 1 0 2.854248 -0.056701 1.264883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9680153 1.0033724 0.9313792 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 650.2659882143 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= 1.14D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\endo\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004386 -0.002709 -0.002591 Ang= 0.66 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=164757679. 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) = -500.489477329 A.U. after 12 cycles NFock= 12 Conv=0.74D-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 0.000060781 -0.000391430 -0.001060648 2 6 -0.000646153 -0.001257913 0.000557620 3 6 0.000430622 0.001226256 0.000672944 4 6 0.000152409 0.000318894 0.000115687 5 1 0.000140697 -0.000014346 0.000071031 6 1 0.000052806 0.000037404 0.000021810 7 6 0.000490339 0.000534477 0.001401004 8 1 -0.000788716 -0.000448839 -0.000142277 9 1 0.000427537 0.000889083 -0.000827633 10 6 -0.001210194 -0.000936524 -0.000875458 11 1 0.000475655 -0.000963372 -0.000538351 12 1 0.000053864 0.000369301 0.000796362 13 1 -0.000663131 0.000059604 -0.000234602 14 1 0.000536970 0.000142467 0.000408526 15 6 0.000409997 0.000963740 -0.000959233 16 1 0.000697133 0.000131758 0.000178828 17 6 0.000846993 -0.000413577 0.000794841 18 1 -0.000896997 0.000061005 -0.000250142 19 8 -0.001078064 -0.000088558 -0.000227175 20 8 0.000562280 0.000660703 -0.000197255 21 6 -0.000137800 -0.000771788 0.000264226 22 1 0.000018533 -0.000214394 0.000035125 23 1 0.000064440 0.000106049 -0.000005232 ------------------------------------------------------------------- Cartesian Forces: Max 0.001401004 RMS 0.000600692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000817775 RMS 0.000262519 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 --- -0.03890 0.00095 0.00279 0.00439 0.00514 Eigenvalues --- 0.01346 0.01450 0.01504 0.01606 0.02306 Eigenvalues --- 0.02379 0.02530 0.02842 0.03220 0.03513 Eigenvalues --- 0.03596 0.04074 0.04364 0.04641 0.05183 Eigenvalues --- 0.05185 0.05469 0.07194 0.07200 0.07504 Eigenvalues --- 0.07548 0.07945 0.08531 0.09169 0.09445 Eigenvalues --- 0.09614 0.10143 0.10667 0.10962 0.11797 Eigenvalues --- 0.11859 0.12607 0.14492 0.18334 0.18963 Eigenvalues --- 0.23077 0.25475 0.25641 0.25765 0.28558 Eigenvalues --- 0.29144 0.29878 0.30401 0.31496 0.31896 Eigenvalues --- 0.31941 0.32751 0.33964 0.35270 0.35272 Eigenvalues --- 0.35970 0.36064 0.37308 0.38794 0.39093 Eigenvalues --- 0.41423 0.41525 0.43827 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.56269 0.56039 -0.17487 0.17400 0.15830 D72 R18 D29 D65 D1 1 -0.15430 -0.12336 -0.12025 0.11481 0.11455 RFO step: Lambda0=1.863762374D-07 Lambda=-1.28429645D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06343598 RMS(Int)= 0.00220921 Iteration 2 RMS(Cart)= 0.00282667 RMS(Int)= 0.00051716 Iteration 3 RMS(Cart)= 0.00000476 RMS(Int)= 0.00051715 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61933 -0.00082 0.00000 -0.00800 -0.00799 2.61135 R2 2.66759 -0.00068 0.00000 -0.00402 -0.00388 2.66370 R3 2.05419 -0.00002 0.00000 -0.00003 -0.00003 2.05416 R4 2.86629 -0.00026 0.00000 -0.00190 -0.00197 2.86432 R5 2.05636 0.00000 0.00000 0.00093 0.00093 2.05729 R6 4.30067 -0.00012 0.00000 0.02716 0.02709 4.32775 R7 2.61796 -0.00028 0.00000 -0.00502 -0.00491 2.61305 R8 2.86715 -0.00055 0.00000 -0.00426 -0.00418 2.86297 R9 2.05814 -0.00002 0.00000 0.00016 0.00016 2.05829 R10 4.37314 -0.00020 0.00000 -0.01456 -0.01456 4.35858 R11 2.05439 -0.00002 0.00000 -0.00012 -0.00012 2.05427 R12 2.07267 -0.00013 0.00000 0.00094 0.00094 2.07361 R13 2.07702 0.00016 0.00000 0.00029 0.00029 2.07732 R14 2.92690 0.00058 0.00000 0.01320 0.01320 2.94010 R15 2.07710 0.00056 0.00000 0.00201 0.00201 2.07911 R16 2.07574 -0.00005 0.00000 0.00034 0.00034 2.07607 R17 2.04363 -0.00004 0.00000 -0.00073 -0.00073 2.04290 R18 2.61954 -0.00055 0.00000 -0.00477 -0.00552 2.61402 R19 2.62447 0.00063 0.00000 0.00926 0.00898 2.63345 R20 2.04365 -0.00007 0.00000 -0.00018 -0.00018 2.04347 R21 2.63886 -0.00005 0.00000 -0.00641 -0.00651 2.63234 R22 2.68742 -0.00057 0.00000 -0.00806 -0.00765 2.67976 R23 2.67961 0.00058 0.00000 0.01120 0.01175 2.69136 R24 2.08733 -0.00002 0.00000 -0.00045 -0.00045 2.08688 R25 2.06649 -0.00001 0.00000 0.00023 0.00023 2.06671 A1 2.05913 0.00020 0.00000 0.00602 0.00538 2.06451 A2 2.10728 -0.00006 0.00000 -0.00448 -0.00420 2.10308 A3 2.09213 -0.00013 0.00000 -0.00122 -0.00093 2.09120 A4 2.06023 0.00018 0.00000 0.02342 0.02298 2.08321 A5 2.08460 -0.00006 0.00000 -0.00721 -0.00721 2.07739 A6 1.71005 0.00031 0.00000 -0.00323 -0.00311 1.70693 A7 2.04330 -0.00016 0.00000 -0.01189 -0.01134 2.03195 A8 1.70275 -0.00025 0.00000 -0.02536 -0.02599 1.67676 A9 1.70829 0.00003 0.00000 0.01884 0.01929 1.72758 A10 2.12564 0.00040 0.00000 0.00351 0.00296 2.12859 A11 2.07392 -0.00007 0.00000 -0.00197 -0.00171 2.07221 A12 1.66561 0.00031 0.00000 0.02669 0.02659 1.69220 A13 2.02097 -0.00026 0.00000 -0.00181 -0.00149 2.01949 A14 1.60860 -0.00037 0.00000 -0.00381 -0.00447 1.60413 A15 1.77155 -0.00010 0.00000 -0.02328 -0.02272 1.74883 A16 2.07494 -0.00017 0.00000 -0.00363 -0.00419 2.07075 A17 2.08953 0.00003 0.00000 0.00217 0.00237 2.09191 A18 2.08802 0.00014 0.00000 0.00334 0.00364 2.09165 A19 1.94640 0.00001 0.00000 -0.01231 -0.01158 1.93483 A20 1.86628 0.00011 0.00000 0.01011 0.01064 1.87692 A21 1.96050 -0.00019 0.00000 0.00778 0.00530 1.96579 A22 1.85138 -0.00014 0.00000 -0.00831 -0.00858 1.84280 A23 1.94119 -0.00007 0.00000 -0.01020 -0.00958 1.93161 A24 1.89232 0.00031 0.00000 0.01379 0.01443 1.90675 A25 1.95606 -0.00034 0.00000 0.00505 0.00309 1.95915 A26 1.91670 -0.00012 0.00000 -0.00228 -0.00168 1.91503 A27 1.90930 0.00010 0.00000 -0.00738 -0.00686 1.90244 A28 1.93358 0.00063 0.00000 0.01082 0.01112 1.94470 A29 1.91058 -0.00018 0.00000 -0.00790 -0.00704 1.90353 A30 1.83355 -0.00007 0.00000 0.00113 0.00084 1.83439 A31 1.52071 -0.00012 0.00000 0.00648 0.00714 1.52785 A32 1.85145 0.00006 0.00000 0.01292 0.01124 1.86269 A33 1.82813 -0.00003 0.00000 -0.01484 -0.01380 1.81433 A34 2.22670 0.00017 0.00000 -0.00278 -0.00273 2.22398 A35 2.03673 -0.00006 0.00000 -0.00510 -0.00494 2.03179 A36 1.89480 -0.00006 0.00000 0.00393 0.00375 1.89855 A37 1.87555 -0.00016 0.00000 -0.00298 -0.00485 1.87070 A38 1.58841 0.00022 0.00000 -0.01767 -0.01691 1.57149 A39 1.73942 0.00006 0.00000 0.02016 0.02124 1.76066 A40 2.21545 0.00005 0.00000 0.00215 0.00221 2.21766 A41 1.90372 0.00014 0.00000 0.00204 0.00184 1.90556 A42 2.02958 -0.00026 0.00000 -0.00230 -0.00210 2.02748 A43 1.84760 0.00010 0.00000 0.00533 0.00424 1.85185 A44 1.84604 -0.00004 0.00000 0.00116 0.00050 1.84653 A45 1.87180 -0.00012 0.00000 0.00156 0.00145 1.87325 A46 1.91965 -0.00015 0.00000 -0.00394 -0.00379 1.91586 A47 1.90716 0.00011 0.00000 0.00854 0.00846 1.91562 A48 1.91646 0.00018 0.00000 0.00228 0.00248 1.91894 A49 1.91775 -0.00005 0.00000 -0.00856 -0.00870 1.90904 A50 1.93011 0.00003 0.00000 0.00015 0.00015 1.93026 D1 -0.60815 -0.00004 0.00000 0.01179 0.01211 -0.59604 D2 3.00091 0.00011 0.00000 0.00491 0.00469 3.00559 D3 1.18978 -0.00010 0.00000 -0.01335 -0.01413 1.17565 D4 2.77050 -0.00007 0.00000 0.01042 0.01100 2.78149 D5 0.09636 0.00008 0.00000 0.00354 0.00357 0.09994 D6 -1.71476 -0.00013 0.00000 -0.01471 -0.01525 -1.73001 D7 -0.07472 0.00006 0.00000 0.02906 0.02925 -0.04548 D8 -2.95181 0.00004 0.00000 0.02062 0.02092 -2.93089 D9 2.83195 0.00010 0.00000 0.02994 0.02989 2.86183 D10 -0.04514 0.00008 0.00000 0.02150 0.02156 -0.02358 D11 2.98734 -0.00027 0.00000 -0.10968 -0.11024 2.87710 D12 -1.27925 -0.00037 0.00000 -0.12021 -0.12046 -1.39970 D13 0.79462 -0.00004 0.00000 -0.09245 -0.09258 0.70204 D14 -0.61066 -0.00039 0.00000 -0.10200 -0.10220 -0.71286 D15 1.40594 -0.00049 0.00000 -0.11253 -0.11243 1.29351 D16 -2.80338 -0.00016 0.00000 -0.08477 -0.08454 -2.88793 D17 1.18514 -0.00053 0.00000 -0.09739 -0.09699 1.08815 D18 -3.08144 -0.00063 0.00000 -0.10792 -0.10721 3.09453 D19 -1.00758 -0.00030 0.00000 -0.08015 -0.07933 -1.08691 D20 -0.86413 -0.00002 0.00000 -0.07501 -0.07488 -0.93902 D21 -3.12370 -0.00011 0.00000 -0.06905 -0.06903 3.09046 D22 1.11935 0.00011 0.00000 -0.06532 -0.06554 1.05382 D23 1.22736 0.00018 0.00000 -0.05752 -0.05781 1.16955 D24 -1.03220 0.00009 0.00000 -0.05156 -0.05196 -1.08416 D25 -3.07234 0.00031 0.00000 -0.04783 -0.04846 -3.12080 D26 -2.98227 -0.00003 0.00000 -0.07140 -0.07143 -3.05371 D27 1.04135 -0.00013 0.00000 -0.06544 -0.06558 0.97577 D28 -0.99879 0.00009 0.00000 -0.06170 -0.06208 -1.06087 D29 0.55212 -0.00004 0.00000 0.00586 0.00577 0.55789 D30 -2.85374 -0.00004 0.00000 0.01411 0.01390 -2.83984 D31 -2.97808 0.00009 0.00000 0.00464 0.00470 -2.97338 D32 -0.10076 0.00009 0.00000 0.01289 0.01283 -0.08793 D33 -1.12247 0.00014 0.00000 -0.00707 -0.00638 -1.12885 D34 1.75485 0.00014 0.00000 0.00118 0.00175 1.75660 D35 -0.31091 0.00009 0.00000 -0.08229 -0.08251 -0.39342 D36 -2.46792 -0.00040 0.00000 -0.09810 -0.09783 -2.56575 D37 1.81148 -0.00030 0.00000 -0.09406 -0.09410 1.71738 D38 -3.07492 -0.00007 0.00000 -0.08103 -0.08139 3.12688 D39 1.05126 -0.00056 0.00000 -0.09684 -0.09671 0.95455 D40 -0.95252 -0.00046 0.00000 -0.09280 -0.09298 -1.04550 D41 1.39520 0.00027 0.00000 -0.05269 -0.05346 1.34174 D42 -0.76181 -0.00021 0.00000 -0.06850 -0.06878 -0.83059 D43 -2.76559 -0.00011 0.00000 -0.06446 -0.06506 -2.83065 D44 -2.90622 -0.00010 0.00000 -0.07958 -0.07966 -2.98588 D45 1.13608 -0.00025 0.00000 -0.08090 -0.08116 1.05492 D46 -0.86648 -0.00020 0.00000 -0.08426 -0.08396 -0.95044 D47 1.24384 -0.00049 0.00000 -0.08540 -0.08493 1.15891 D48 -0.99705 -0.00064 0.00000 -0.08672 -0.08643 -1.08347 D49 -2.99960 -0.00058 0.00000 -0.09008 -0.08923 -3.08883 D50 -0.79602 -0.00011 0.00000 -0.07920 -0.07927 -0.87529 D51 -3.03691 -0.00026 0.00000 -0.08052 -0.08076 -3.11767 D52 1.24372 -0.00021 0.00000 -0.08388 -0.08357 1.16015 D53 -0.32214 0.00001 0.00000 0.11734 0.11724 -0.20490 D54 1.82537 0.00007 0.00000 0.12590 0.12554 1.95092 D55 -2.44380 0.00024 0.00000 0.12881 0.12873 -2.31506 D56 -2.51770 0.00020 0.00000 0.13571 0.13597 -2.38172 D57 -0.37019 0.00026 0.00000 0.14427 0.14428 -0.22591 D58 1.64383 0.00043 0.00000 0.14718 0.14747 1.79130 D59 1.73637 0.00023 0.00000 0.14328 0.14324 1.87961 D60 -2.39931 0.00029 0.00000 0.15185 0.15155 -2.24776 D61 -0.38529 0.00046 0.00000 0.15475 0.15474 -0.23055 D62 -0.15798 0.00018 0.00000 0.08913 0.08911 -0.06888 D63 1.67539 0.00036 0.00000 0.06370 0.06319 1.73858 D64 -2.02816 0.00012 0.00000 0.06654 0.06621 -1.96195 D65 -1.88551 0.00022 0.00000 0.07102 0.07146 -1.81405 D66 -0.05213 0.00040 0.00000 0.04559 0.04554 -0.00659 D67 2.52750 0.00016 0.00000 0.04843 0.04856 2.57607 D68 1.79852 0.00015 0.00000 0.08008 0.08037 1.87889 D69 -2.65129 0.00033 0.00000 0.05465 0.05445 -2.59684 D70 -0.07165 0.00009 0.00000 0.05749 0.05747 -0.01418 D71 2.22129 0.00000 0.00000 -0.05108 -0.05250 2.16879 D72 -2.41664 -0.00018 0.00000 -0.05288 -0.05287 -2.46951 D73 0.24930 -0.00003 0.00000 -0.06041 -0.06029 0.18902 D74 -2.09818 0.00010 0.00000 -0.03504 -0.03380 -2.13198 D75 -0.13659 -0.00001 0.00000 -0.02872 -0.02899 -0.16557 D76 2.51001 -0.00012 0.00000 -0.02480 -0.02496 2.48506 D77 -0.33310 0.00008 0.00000 0.04351 0.04312 -0.28997 D78 1.75028 0.00014 0.00000 0.04497 0.04483 1.79511 D79 -2.41108 0.00015 0.00000 0.04814 0.04803 -2.36305 D80 0.28901 -0.00002 0.00000 -0.00855 -0.00828 0.28074 D81 -1.79640 0.00014 0.00000 -0.00602 -0.00596 -1.80237 D82 2.36017 0.00001 0.00000 -0.00214 -0.00212 2.35805 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.263872 0.001800 NO RMS Displacement 0.063537 0.001200 NO Predicted change in Energy=-9.605940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749885 0.707128 1.521887 2 6 0 1.071060 1.365890 0.350380 3 6 0 1.143653 -1.360968 0.366204 4 6 0 0.815350 -0.700852 1.536037 5 1 0 0.250373 1.233147 2.331450 6 1 0 0.385560 -1.254285 2.367131 7 6 0 2.147322 0.795638 -0.551796 8 1 0 2.107973 1.256886 -1.546674 9 1 0 3.120476 1.085055 -0.130370 10 6 0 2.076714 -0.754686 -0.661950 11 1 0 1.774302 -1.072510 -1.670916 12 1 0 3.083632 -1.170708 -0.520566 13 1 0 1.040816 -2.444700 0.330038 14 1 0 0.902703 2.439468 0.284846 15 6 0 -0.718908 -0.733431 -0.840788 16 1 0 -0.402091 -1.430869 -1.603602 17 6 0 -0.703821 0.648211 -0.906404 18 1 0 -0.365822 1.257745 -1.733181 19 8 0 -1.787910 -1.132916 -0.040998 20 8 0 -1.770848 1.153188 -0.166921 21 6 0 -2.574557 0.027485 0.172500 22 1 0 -3.470095 -0.004378 -0.472897 23 1 0 -2.861572 0.090880 1.225917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381865 0.000000 3 C 2.401599 2.727870 0.000000 4 C 1.409572 2.396371 1.382767 0.000000 5 H 1.087014 2.148438 3.374844 2.166156 0.000000 6 H 2.166636 3.376761 2.142381 1.087072 2.491358 7 C 2.502164 1.515734 2.549710 2.893558 3.478927 8 H 3.400398 2.164691 3.382628 3.873851 4.300127 9 H 2.914188 2.123698 3.183936 3.358569 3.784175 10 C 2.943896 2.555973 1.515018 2.534775 4.030812 11 H 3.796121 3.244377 2.151926 3.367828 4.863882 12 H 3.625501 3.353106 2.141513 3.097658 4.684001 13 H 3.382184 3.810765 1.089201 2.132200 4.261104 14 H 2.134157 1.088672 3.808935 3.381526 2.463602 15 C 3.132857 3.004999 2.306462 2.829188 3.856167 16 H 3.958126 3.716192 2.504864 3.445638 4.796595 17 C 2.830783 2.290147 3.011559 3.177006 3.425833 18 H 3.484746 2.533289 3.680162 3.989869 4.111146 19 O 3.502681 3.817187 2.968481 3.074196 3.921907 20 O 3.066780 2.896427 3.885810 3.609148 3.214589 21 C 3.651667 3.887608 3.973714 3.725745 3.754319 22 H 4.721613 4.814303 4.881710 4.783924 4.820550 23 H 3.675593 4.225851 4.346124 3.773960 3.494450 6 7 8 9 10 6 H 0.000000 7 C 3.978206 0.000000 8 H 4.958887 1.097306 0.000000 9 H 4.380616 1.099268 1.749459 0.000000 10 C 3.504987 1.555836 2.197757 2.180979 0.000000 11 H 4.274046 2.209423 2.356450 2.973307 1.100217 12 H 3.952894 2.178111 2.810341 2.289558 1.098611 13 H 2.448713 3.535785 4.285162 4.122637 2.216590 14 H 4.271670 2.225134 2.491112 2.631607 3.532328 15 C 3.432475 3.261417 3.528582 4.307256 2.801417 16 H 4.051950 3.544452 3.678001 4.572611 2.736495 17 C 3.939832 2.876891 2.947307 3.926616 3.123980 18 H 4.866974 2.815157 2.480816 3.840976 3.341167 19 O 3.246196 4.412061 4.812080 5.386988 3.932424 20 O 4.106999 3.953231 4.118219 4.891936 4.323051 21 C 3.901491 4.838471 5.137419 5.800309 4.789824 22 H 4.949152 5.674648 5.818817 6.688783 5.600517 23 H 3.695364 5.361527 5.808891 6.213921 5.354035 11 12 13 14 15 11 H 0.000000 12 H 1.745650 0.000000 13 H 2.534704 2.553367 0.000000 14 H 4.113232 4.294008 4.886330 0.000000 15 C 2.649563 3.840972 2.719541 3.736838 0.000000 16 H 2.206726 3.659360 2.617020 4.499804 1.081055 17 C 3.112306 4.219258 3.760139 2.684883 1.383281 18 H 3.164505 4.389368 4.465826 2.660461 2.210389 19 O 3.917861 4.895236 3.140085 4.484138 1.393563 20 O 4.447901 5.393657 4.593171 3.001081 2.262742 21 C 4.849818 5.825041 4.382629 4.233394 2.247037 22 H 5.484510 6.656871 5.191165 5.066352 2.869824 23 H 5.588957 6.323548 4.739241 4.535554 3.088975 16 17 18 19 20 16 H 0.000000 17 C 2.213527 0.000000 18 H 2.691980 1.081358 0.000000 19 O 2.109740 2.257563 3.255930 0.000000 20 O 3.258051 1.392977 2.106704 2.289632 0.000000 21 C 3.162426 2.246995 3.166018 1.418070 1.424205 22 H 3.567355 2.875078 3.580194 2.071202 2.078706 23 H 4.046103 3.084364 4.043094 2.062886 2.063534 21 22 23 21 C 0.000000 22 H 1.104328 0.000000 23 H 1.093657 1.807025 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 -0.780062 -0.677047 1.474751 2 6 0 -1.063988 -1.360293 0.307656 3 6 0 -1.141647 1.366146 0.265496 4 6 0 -0.848313 0.730773 1.458099 5 1 0 -0.304761 -1.185296 2.309839 6 1 0 -0.445190 1.302026 2.290498 7 6 0 -2.112995 -0.811044 -0.638578 8 1 0 -2.042327 -1.292381 -1.622144 9 1 0 -3.098143 -1.094068 -0.241372 10 6 0 -2.041661 0.736873 -0.778185 11 1 0 -1.708940 1.034766 -1.783687 12 1 0 -3.053149 1.153353 -0.676288 13 1 0 -1.039582 2.449152 0.210354 14 1 0 -0.891881 -2.434590 0.269277 15 6 0 0.758167 0.718460 -0.870715 16 1 0 0.463749 1.399470 -1.656986 17 6 0 0.747441 -0.664264 -0.908504 18 1 0 0.436027 -1.291305 -1.732626 19 8 0 1.801422 1.136641 -0.046845 20 8 0 1.792105 -1.151587 -0.126470 21 6 0 2.583102 -0.017339 0.214359 22 1 0 3.497986 0.003440 -0.403780 23 1 0 2.837734 -0.058585 1.277160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9548116 1.0005244 0.9300542 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 649.5364444505 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= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\endo\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999541 -0.029566 0.002149 0.006178 Ang= -3.47 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=164757679. 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) = -500.490182950 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 -0.000124337 0.000477406 0.001337765 2 6 0.000664876 0.001106179 -0.000986102 3 6 -0.000257461 -0.001610472 -0.001172802 4 6 -0.000011838 -0.000507137 0.000026380 5 1 -0.000059710 0.000075552 -0.000020933 6 1 -0.000004868 -0.000030167 -0.000001041 7 6 -0.000689972 -0.000333801 -0.001119846 8 1 -0.000436952 0.000247838 0.000003438 9 1 -0.000094921 -0.000336536 -0.000117538 10 6 0.000929881 0.000388591 0.000964635 11 1 0.000872501 0.000631544 0.000398253 12 1 -0.000108392 -0.000136998 0.000434603 13 1 -0.000049003 -0.000038087 -0.000090669 14 1 0.000059063 -0.000002223 -0.000182463 15 6 -0.002613063 -0.000648044 0.000567038 16 1 -0.000166867 -0.000044945 -0.000038137 17 6 0.001140308 0.000762416 0.000338486 18 1 0.000376954 0.000003951 -0.000024855 19 8 0.002323566 -0.000828051 -0.000113263 20 8 -0.001978953 -0.001658846 0.000203304 21 6 0.000336934 0.002349821 -0.000475864 22 1 -0.000065779 0.000452723 0.000046453 23 1 -0.000041967 -0.000320713 0.000023158 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613063 RMS 0.000793662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001653851 RMS 0.000355504 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 --- -0.03893 0.00109 0.00284 0.00446 0.00514 Eigenvalues --- 0.01347 0.01451 0.01505 0.01608 0.02308 Eigenvalues --- 0.02384 0.02537 0.02844 0.03221 0.03517 Eigenvalues --- 0.03613 0.04080 0.04364 0.04646 0.05187 Eigenvalues --- 0.05187 0.05473 0.07203 0.07223 0.07508 Eigenvalues --- 0.07551 0.07946 0.08540 0.09210 0.09466 Eigenvalues --- 0.09639 0.10155 0.10674 0.10969 0.11808 Eigenvalues --- 0.11869 0.12635 0.14538 0.18495 0.18991 Eigenvalues --- 0.23147 0.25525 0.25788 0.25819 0.28642 Eigenvalues --- 0.29248 0.29885 0.30412 0.31509 0.31908 Eigenvalues --- 0.31981 0.32751 0.33969 0.35271 0.35273 Eigenvalues --- 0.35972 0.36064 0.37357 0.38795 0.39102 Eigenvalues --- 0.41499 0.41597 0.43858 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.56215 0.56132 -0.17520 0.17378 0.15764 D72 R18 D29 D1 D35 1 -0.15450 -0.12370 -0.11964 0.11550 0.11462 RFO step: Lambda0=1.088152408D-07 Lambda=-5.53253658D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03514769 RMS(Int)= 0.00090632 Iteration 2 RMS(Cart)= 0.00110969 RMS(Int)= 0.00026498 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00026498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61135 0.00113 0.00000 0.00189 0.00190 2.61325 R2 2.66370 0.00102 0.00000 0.00388 0.00384 2.66755 R3 2.05416 0.00005 0.00000 0.00018 0.00018 2.05434 R4 2.86432 -0.00005 0.00000 -0.00233 -0.00227 2.86205 R5 2.05729 0.00000 0.00000 0.00030 0.00030 2.05759 R6 4.32775 -0.00009 0.00000 0.00140 0.00138 4.32913 R7 2.61305 0.00052 0.00000 -0.00005 -0.00009 2.61296 R8 2.86297 0.00040 0.00000 -0.00218 -0.00217 2.86079 R9 2.05829 0.00005 0.00000 -0.00025 -0.00025 2.05804 R10 4.35858 0.00052 0.00000 0.01377 0.01376 4.37234 R11 2.05427 0.00002 0.00000 0.00000 0.00000 2.05427 R12 2.07361 0.00012 0.00000 0.00088 0.00088 2.07449 R13 2.07732 -0.00022 0.00000 -0.00080 -0.00080 2.07652 R14 2.94010 -0.00013 0.00000 0.00400 0.00409 2.94420 R15 2.07911 -0.00079 0.00000 -0.00265 -0.00265 2.07646 R16 2.07607 0.00001 0.00000 -0.00002 -0.00002 2.07606 R17 2.04290 0.00001 0.00000 0.00027 0.00027 2.04317 R18 2.61402 0.00060 0.00000 -0.00096 -0.00115 2.61287 R19 2.63345 -0.00141 0.00000 -0.00741 -0.00747 2.62598 R20 2.04347 0.00014 0.00000 0.00014 0.00014 2.04361 R21 2.63234 0.00052 0.00000 0.00479 0.00475 2.63710 R22 2.67976 0.00145 0.00000 0.01189 0.01201 2.69177 R23 2.69136 -0.00165 0.00000 -0.01344 -0.01332 2.67804 R24 2.08688 0.00001 0.00000 0.00015 0.00015 2.08703 R25 2.06671 0.00001 0.00000 0.00013 0.00013 2.06684 A1 2.06451 -0.00027 0.00000 0.00193 0.00162 2.06613 A2 2.10308 0.00005 0.00000 -0.00334 -0.00320 2.09987 A3 2.09120 0.00019 0.00000 -0.00020 -0.00004 2.09116 A4 2.08321 -0.00019 0.00000 0.01062 0.01015 2.09336 A5 2.07739 0.00010 0.00000 0.00087 0.00087 2.07826 A6 1.70693 -0.00030 0.00000 0.00085 0.00117 1.70810 A7 2.03195 0.00009 0.00000 -0.00601 -0.00563 2.02632 A8 1.67676 0.00025 0.00000 -0.01621 -0.01647 1.66029 A9 1.72758 0.00005 0.00000 0.00301 0.00296 1.73055 A10 2.12859 -0.00057 0.00000 -0.01178 -0.01225 2.11635 A11 2.07221 0.00017 0.00000 0.00384 0.00381 2.07602 A12 1.69220 -0.00037 0.00000 -0.00228 -0.00194 1.69026 A13 2.01949 0.00033 0.00000 0.00267 0.00308 2.02257 A14 1.60413 0.00052 0.00000 0.02206 0.02174 1.62587 A15 1.74883 0.00003 0.00000 -0.00626 -0.00626 1.74257 A16 2.07075 0.00024 0.00000 0.00122 0.00088 2.07163 A17 2.09191 -0.00009 0.00000 -0.00276 -0.00257 2.08934 A18 2.09165 -0.00013 0.00000 0.00206 0.00222 2.09387 A19 1.93483 -0.00009 0.00000 -0.00766 -0.00708 1.92775 A20 1.87692 -0.00020 0.00000 0.00253 0.00289 1.87981 A21 1.96579 0.00028 0.00000 0.00483 0.00330 1.96909 A22 1.84280 0.00015 0.00000 -0.00198 -0.00221 1.84058 A23 1.93161 0.00009 0.00000 0.00231 0.00274 1.93435 A24 1.90675 -0.00025 0.00000 -0.00039 0.00009 1.90684 A25 1.95915 0.00043 0.00000 0.00898 0.00741 1.96656 A26 1.91503 0.00024 0.00000 0.00489 0.00533 1.92036 A27 1.90244 -0.00024 0.00000 -0.01002 -0.00947 1.89297 A28 1.94470 -0.00079 0.00000 -0.00683 -0.00637 1.93833 A29 1.90353 0.00030 0.00000 0.00166 0.00213 1.90566 A30 1.83439 0.00004 0.00000 0.00052 0.00028 1.83467 A31 1.52785 0.00004 0.00000 0.00442 0.00453 1.53238 A32 1.86269 -0.00015 0.00000 0.00007 -0.00014 1.86255 A33 1.81433 -0.00009 0.00000 -0.01634 -0.01620 1.79813 A34 2.22398 -0.00020 0.00000 -0.00208 -0.00229 2.22169 A35 2.03179 0.00000 0.00000 0.00240 0.00245 2.03424 A36 1.89855 0.00029 0.00000 0.00494 0.00505 1.90359 A37 1.87070 0.00039 0.00000 0.00284 0.00263 1.87333 A38 1.57149 -0.00027 0.00000 -0.01278 -0.01271 1.55879 A39 1.76066 0.00023 0.00000 0.01677 0.01695 1.77761 A40 2.21766 -0.00011 0.00000 0.00174 0.00156 2.21922 A41 1.90556 -0.00035 0.00000 -0.00487 -0.00481 1.90076 A42 2.02748 0.00031 0.00000 0.00086 0.00096 2.02844 A43 1.85185 -0.00027 0.00000 -0.00488 -0.00505 1.84679 A44 1.84653 0.00013 0.00000 0.00383 0.00368 1.85021 A45 1.87325 0.00020 0.00000 -0.00001 0.00004 1.87329 A46 1.91586 0.00032 0.00000 0.00210 0.00209 1.91794 A47 1.91562 -0.00027 0.00000 -0.00803 -0.00804 1.90758 A48 1.91894 -0.00035 0.00000 -0.00102 -0.00104 1.91790 A49 1.90904 0.00017 0.00000 0.00785 0.00785 1.91689 A50 1.93026 -0.00006 0.00000 -0.00087 -0.00087 1.92939 D1 -0.59604 -0.00010 0.00000 0.00334 0.00364 -0.59240 D2 3.00559 -0.00013 0.00000 -0.00818 -0.00803 2.99756 D3 1.17565 -0.00004 0.00000 -0.01250 -0.01250 1.16315 D4 2.78149 0.00001 0.00000 0.01100 0.01119 2.79268 D5 0.09994 -0.00002 0.00000 -0.00052 -0.00048 0.09946 D6 -1.73001 0.00008 0.00000 -0.00483 -0.00495 -1.73495 D7 -0.04548 0.00013 0.00000 0.02460 0.02458 -0.02090 D8 -2.93089 0.00008 0.00000 0.02203 0.02194 -2.90895 D9 2.86183 0.00000 0.00000 0.01655 0.01662 2.87845 D10 -0.02358 -0.00005 0.00000 0.01398 0.01398 -0.00960 D11 2.87710 0.00004 0.00000 -0.07115 -0.07124 2.80586 D12 -1.39970 0.00006 0.00000 -0.07610 -0.07596 -1.47567 D13 0.70204 -0.00021 0.00000 -0.07193 -0.07187 0.63017 D14 -0.71286 0.00007 0.00000 -0.05830 -0.05839 -0.77126 D15 1.29351 0.00009 0.00000 -0.06324 -0.06311 1.23040 D16 -2.88793 -0.00019 0.00000 -0.05908 -0.05902 -2.94695 D17 1.08815 0.00029 0.00000 -0.06490 -0.06494 1.02321 D18 3.09453 0.00030 0.00000 -0.06985 -0.06966 3.02487 D19 -1.08691 0.00003 0.00000 -0.06568 -0.06557 -1.15248 D20 -0.93902 -0.00009 0.00000 -0.01533 -0.01547 -0.95449 D21 3.09046 0.00004 0.00000 -0.01282 -0.01277 3.07769 D22 1.05382 -0.00025 0.00000 -0.01258 -0.01253 1.04128 D23 1.16955 -0.00029 0.00000 -0.00783 -0.00841 1.16114 D24 -1.08416 -0.00017 0.00000 -0.00532 -0.00571 -1.08987 D25 -3.12080 -0.00045 0.00000 -0.00507 -0.00548 -3.12628 D26 -3.05371 -0.00013 0.00000 -0.01724 -0.01746 -3.07116 D27 0.97577 0.00000 0.00000 -0.01473 -0.01476 0.96101 D28 -1.06087 -0.00028 0.00000 -0.01448 -0.01452 -1.07540 D29 0.55789 0.00008 0.00000 0.01144 0.01113 0.56902 D30 -2.83984 0.00015 0.00000 0.01329 0.01306 -2.82679 D31 -2.97338 -0.00004 0.00000 -0.00350 -0.00361 -2.97699 D32 -0.08793 0.00002 0.00000 -0.00165 -0.00169 -0.08961 D33 -1.12885 -0.00019 0.00000 -0.01115 -0.01108 -1.13993 D34 1.75660 -0.00012 0.00000 -0.00930 -0.00916 1.74745 D35 -0.39342 -0.00054 0.00000 -0.07747 -0.07739 -0.47082 D36 -2.56575 0.00000 0.00000 -0.07868 -0.07847 -2.64422 D37 1.71738 -0.00005 0.00000 -0.07642 -0.07644 1.64094 D38 3.12688 -0.00039 0.00000 -0.06331 -0.06336 3.06352 D39 0.95455 0.00015 0.00000 -0.06452 -0.06443 0.89012 D40 -1.04550 0.00010 0.00000 -0.06226 -0.06240 -1.10791 D41 1.34174 -0.00073 0.00000 -0.06772 -0.06779 1.27395 D42 -0.83059 -0.00019 0.00000 -0.06892 -0.06886 -0.89945 D43 -2.83065 -0.00024 0.00000 -0.06667 -0.06683 -2.89748 D44 -2.98588 -0.00008 0.00000 -0.01840 -0.01846 -3.00434 D45 1.05492 0.00015 0.00000 -0.01776 -0.01759 1.03733 D46 -0.95044 -0.00007 0.00000 -0.01603 -0.01602 -0.96646 D47 1.15891 0.00046 0.00000 -0.00985 -0.00949 1.14942 D48 -1.08347 0.00069 0.00000 -0.00920 -0.00863 -1.09210 D49 -3.08883 0.00047 0.00000 -0.00748 -0.00705 -3.09588 D50 -0.87529 0.00000 0.00000 -0.01660 -0.01657 -0.89186 D51 -3.11767 0.00023 0.00000 -0.01595 -0.01570 -3.13338 D52 1.16015 0.00001 0.00000 -0.01423 -0.01413 1.14602 D53 -0.20490 0.00050 0.00000 0.09972 0.09991 -0.10499 D54 1.95092 0.00054 0.00000 0.10766 0.10760 2.05852 D55 -2.31506 0.00032 0.00000 0.10539 0.10558 -2.20948 D56 -2.38172 0.00035 0.00000 0.10441 0.10465 -2.27707 D57 -0.22591 0.00038 0.00000 0.11235 0.11235 -0.11356 D58 1.79130 0.00017 0.00000 0.11008 0.11033 1.90162 D59 1.87961 0.00026 0.00000 0.10571 0.10572 1.98533 D60 -2.24776 0.00029 0.00000 0.11366 0.11341 -2.13435 D61 -0.23055 0.00008 0.00000 0.11138 0.11139 -0.11916 D62 -0.06888 -0.00006 0.00000 0.02045 0.02047 -0.04841 D63 1.73858 -0.00014 0.00000 0.00649 0.00635 1.74493 D64 -1.96195 -0.00035 0.00000 0.00202 0.00192 -1.96003 D65 -1.81405 0.00009 0.00000 0.01541 0.01557 -1.79848 D66 -0.00659 0.00001 0.00000 0.00145 0.00144 -0.00514 D67 2.57607 -0.00019 0.00000 -0.00301 -0.00299 2.57308 D68 1.87889 -0.00010 0.00000 0.00393 0.00405 1.88294 D69 -2.59684 -0.00019 0.00000 -0.01003 -0.01007 -2.60691 D70 -0.01418 -0.00039 0.00000 -0.01449 -0.01450 -0.02868 D71 2.16879 0.00008 0.00000 0.00610 0.00597 2.17476 D72 -2.46951 0.00008 0.00000 0.00344 0.00348 -2.46604 D73 0.18902 0.00017 0.00000 0.01177 0.01179 0.20080 D74 -2.13198 -0.00020 0.00000 -0.00013 -0.00003 -2.13200 D75 -0.16557 0.00021 0.00000 0.00898 0.00895 -0.15662 D76 2.48506 -0.00008 0.00000 0.00564 0.00555 2.49061 D77 -0.28997 -0.00013 0.00000 -0.00616 -0.00615 -0.29612 D78 1.79511 -0.00025 0.00000 -0.00622 -0.00621 1.78890 D79 -2.36305 -0.00030 0.00000 -0.01112 -0.01112 -2.37417 D80 0.28074 -0.00012 0.00000 -0.00165 -0.00165 0.27908 D81 -1.80237 -0.00042 0.00000 -0.00360 -0.00360 -1.80597 D82 2.35805 -0.00023 0.00000 -0.00692 -0.00692 2.35113 Item Value Threshold Converged? Maximum Force 0.001654 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.187546 0.001800 NO RMS Displacement 0.035096 0.001200 NO Predicted change in Energy=-3.314109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765532 0.701585 1.526767 2 6 0 1.082494 1.363746 0.354841 3 6 0 1.133028 -1.368735 0.361592 4 6 0 0.804789 -0.709465 1.531861 5 1 0 0.280786 1.231767 2.342694 6 1 0 0.357462 -1.257912 2.356984 7 6 0 2.129116 0.790648 -0.577868 8 1 0 2.023798 1.219971 -1.582703 9 1 0 3.113575 1.122101 -0.219475 10 6 0 2.100476 -0.766053 -0.634708 11 1 0 1.866033 -1.119886 -1.648233 12 1 0 3.106025 -1.153695 -0.421321 13 1 0 1.014886 -2.450375 0.314996 14 1 0 0.926141 2.439689 0.296107 15 6 0 -0.724495 -0.715303 -0.853336 16 1 0 -0.404993 -1.396979 -1.629366 17 6 0 -0.707668 0.666691 -0.893178 18 1 0 -0.367464 1.292519 -1.706868 19 8 0 -1.783108 -1.133624 -0.056237 20 8 0 -1.782928 1.153612 -0.148782 21 6 0 -2.578464 0.025700 0.172579 22 1 0 -3.473587 0.000838 -0.473837 23 1 0 -2.867239 0.063579 1.226813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382871 0.000000 3 C 2.403937 2.732956 0.000000 4 C 1.411605 2.400145 1.382718 0.000000 5 H 1.087110 2.147490 3.378416 2.168043 0.000000 6 H 2.166890 3.377475 2.143683 1.087071 2.490900 7 C 2.509339 1.514531 2.556894 2.907772 3.484335 8 H 3.394225 2.158889 3.357849 3.861246 4.294994 9 H 2.956265 2.124505 3.234883 3.428164 3.821182 10 C 2.933942 2.559597 1.513867 2.525080 4.020880 11 H 3.822236 3.285524 2.153745 3.377526 4.895996 12 H 3.565813 3.321839 2.133521 3.050893 4.616512 13 H 3.386063 3.814927 1.089070 2.134401 4.267157 14 H 2.135726 1.088830 3.814601 3.385112 2.462535 15 C 3.145258 3.007881 2.313745 2.833357 3.875085 16 H 3.966772 3.710971 2.515993 3.453927 4.812262 17 C 2.833315 2.290877 3.017543 3.172089 3.430339 18 H 3.476965 2.521527 3.689482 3.983904 4.101570 19 O 3.517025 3.823286 2.955284 3.065808 3.950900 20 O 3.083251 2.916922 3.889153 3.604427 3.236121 21 C 3.670553 3.902077 3.969300 3.719478 3.786728 22 H 4.739577 4.827225 4.877968 4.778269 4.852149 23 H 3.700547 4.248666 4.336158 3.764895 3.538349 6 7 8 9 10 6 H 0.000000 7 C 3.993584 0.000000 8 H 4.943452 1.097773 0.000000 9 H 4.460803 1.098848 1.748023 0.000000 10 C 3.497177 1.558001 2.202014 2.182639 0.000000 11 H 4.282126 2.205682 2.346085 2.936702 1.098815 12 H 3.909532 2.181588 2.855576 2.284742 1.098603 13 H 2.454362 3.541601 4.253305 4.177647 2.217517 14 H 4.271167 2.220432 2.494492 2.605136 3.538680 15 C 3.430920 3.238344 3.439531 4.302164 2.833873 16 H 4.060994 3.508999 3.570663 4.551251 2.768536 17 C 3.924558 2.856944 2.870970 3.906811 3.163105 18 H 4.852331 2.785576 2.395582 3.789329 3.387916 19 O 3.228177 4.390947 4.728852 5.393742 3.943597 20 O 4.083574 3.952208 4.068377 4.897115 4.359135 21 C 3.878008 4.828005 5.068344 5.809915 4.813633 22 H 4.926960 5.659055 5.739086 6.686751 5.628870 23 H 3.663649 5.361816 5.757852 6.243585 5.369520 11 12 13 14 15 11 H 0.000000 12 H 1.744717 0.000000 13 H 2.519706 2.568346 0.000000 14 H 4.163463 4.263684 4.890905 0.000000 15 C 2.739778 3.879653 2.720463 3.741629 0.000000 16 H 2.287946 3.720996 2.627973 4.494373 1.081197 17 C 3.222716 4.252142 3.760714 2.688354 1.382671 18 H 3.288107 4.438662 4.473039 2.646001 2.210733 19 O 3.981315 4.902786 3.114549 4.498082 1.389611 20 O 4.553247 5.412929 4.586019 3.031661 2.260424 21 C 4.937740 5.835846 4.366164 4.257330 2.244724 22 H 5.580929 6.680344 5.174658 5.089048 2.866074 23 H 5.663068 6.314902 4.714050 4.571853 3.086264 16 17 18 19 20 16 H 0.000000 17 C 2.211859 0.000000 18 H 2.690877 1.081431 0.000000 19 O 2.107911 2.257914 3.258037 0.000000 20 O 3.255203 1.395493 2.109613 2.289108 0.000000 21 C 3.161487 2.246461 3.166335 1.424423 1.417158 22 H 3.564465 2.875676 3.582849 2.078248 2.071926 23 H 4.043964 3.085750 4.045449 2.062730 2.063048 21 22 23 21 C 0.000000 22 H 1.104408 0.000000 23 H 1.093725 1.806600 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 -0.793693 -0.663462 1.483939 2 6 0 -1.070923 -1.360193 0.322027 3 6 0 -1.136918 1.371022 0.250252 4 6 0 -0.840977 0.746896 1.448081 5 1 0 -0.331195 -1.167462 2.328858 6 1 0 -0.422193 1.321096 2.270661 7 6 0 -2.091689 -0.820187 -0.657889 8 1 0 -1.953260 -1.276778 -1.646558 9 1 0 -3.084790 -1.147822 -0.320438 10 6 0 -2.070027 0.734465 -0.757664 11 1 0 -1.806649 1.061297 -1.773148 12 1 0 -3.083789 1.121435 -0.585994 13 1 0 -1.023455 2.451674 0.176821 14 1 0 -0.906830 -2.436328 0.298414 15 6 0 0.760553 0.695836 -0.888670 16 1 0 0.461150 1.353451 -1.692964 17 6 0 0.752681 -0.686811 -0.890057 18 1 0 0.441051 -1.337350 -1.695773 19 8 0 1.791911 1.143122 -0.071814 20 8 0 1.807354 -1.145762 -0.099848 21 6 0 2.586360 -0.004190 0.213680 22 1 0 3.500699 0.008342 -0.405629 23 1 0 2.842934 -0.010685 1.276865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528889 0.9983513 0.9271014 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 649.0756536530 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\endo\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005393 0.000089 -0.001377 Ang= 0.64 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=164757679. 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) = -500.490486961 A.U. after 11 cycles NFock= 11 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 -0.000031266 -0.000097350 0.000117863 2 6 0.000121412 0.000213939 0.000199733 3 6 -0.000255617 -0.000106331 0.000256013 4 6 -0.000123786 -0.000029090 -0.000120471 5 1 -0.000063429 -0.000064239 -0.000031112 6 1 0.000018975 -0.000058701 0.000019444 7 6 -0.000131674 -0.000422072 -0.000517424 8 1 -0.000164438 0.000018814 -0.000064612 9 1 0.000058081 -0.000190447 -0.000081391 10 6 0.000512313 0.000511094 0.000012385 11 1 0.000059355 0.000039713 -0.000021583 12 1 0.000065360 0.000079299 0.000227004 13 1 0.000029865 0.000031243 0.000007172 14 1 -0.000058182 -0.000014517 0.000012167 15 6 0.000635949 -0.000424391 -0.000645580 16 1 0.000287818 -0.000123582 0.000103703 17 6 -0.000907954 0.000545087 0.000205411 18 1 -0.000138284 -0.000043760 -0.000062376 19 8 -0.001526933 0.001195135 0.000274047 20 8 0.001659659 0.001073885 -0.000002833 21 6 -0.000045647 -0.002079003 0.000146300 22 1 0.000003613 -0.000235007 -0.000011781 23 1 -0.000005190 0.000180282 -0.000022077 ------------------------------------------------------------------- Cartesian Forces: Max 0.002079003 RMS 0.000480410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001376099 RMS 0.000197530 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 7 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00057 0.00279 0.00448 0.00517 Eigenvalues --- 0.01346 0.01451 0.01504 0.01608 0.02308 Eigenvalues --- 0.02393 0.02539 0.02840 0.03221 0.03524 Eigenvalues --- 0.03615 0.04083 0.04363 0.04649 0.05189 Eigenvalues --- 0.05190 0.05473 0.07200 0.07225 0.07509 Eigenvalues --- 0.07549 0.07946 0.08540 0.09218 0.09491 Eigenvalues --- 0.09659 0.10156 0.10676 0.10973 0.11810 Eigenvalues --- 0.11868 0.12642 0.14562 0.18575 0.18992 Eigenvalues --- 0.23167 0.25531 0.25813 0.25865 0.28658 Eigenvalues --- 0.29265 0.29887 0.30415 0.31515 0.31910 Eigenvalues --- 0.31981 0.32751 0.33969 0.35271 0.35273 Eigenvalues --- 0.35972 0.36064 0.37354 0.38795 0.39101 Eigenvalues --- 0.41529 0.41612 0.43863 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.56295 0.56058 -0.17461 0.17436 0.15649 D72 R18 D29 D1 D35 1 -0.15560 -0.12367 -0.11875 0.11656 0.11422 RFO step: Lambda0=7.278004934D-08 Lambda=-2.34559830D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03955958 RMS(Int)= 0.00095947 Iteration 2 RMS(Cart)= 0.00120615 RMS(Int)= 0.00027831 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00027831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61325 0.00015 0.00000 -0.00088 -0.00086 2.61239 R2 2.66755 -0.00006 0.00000 0.00014 0.00023 2.66777 R3 2.05434 -0.00003 0.00000 -0.00003 -0.00003 2.05431 R4 2.86205 0.00033 0.00000 -0.00071 -0.00074 2.86131 R5 2.05759 -0.00001 0.00000 0.00015 0.00015 2.05774 R6 4.32913 -0.00010 0.00000 0.02478 0.02475 4.35388 R7 2.61296 -0.00013 0.00000 -0.00058 -0.00053 2.61243 R8 2.86079 0.00036 0.00000 0.00174 0.00174 2.86253 R9 2.05804 -0.00003 0.00000 -0.00016 -0.00016 2.05788 R10 4.37234 0.00011 0.00000 -0.02181 -0.02181 4.35054 R11 2.05427 0.00004 0.00000 0.00009 0.00009 2.05435 R12 2.07449 0.00008 0.00000 0.00100 0.00100 2.07549 R13 2.07652 -0.00003 0.00000 -0.00023 -0.00023 2.07629 R14 2.94420 -0.00042 0.00000 0.00171 0.00167 2.94586 R15 2.07646 -0.00001 0.00000 -0.00080 -0.00080 2.07566 R16 2.07606 0.00008 0.00000 0.00011 0.00011 2.07617 R17 2.04317 0.00009 0.00000 0.00032 0.00032 2.04349 R18 2.61287 0.00034 0.00000 0.00104 0.00074 2.61361 R19 2.62598 0.00068 0.00000 0.00861 0.00853 2.63452 R20 2.04361 -0.00002 0.00000 -0.00003 -0.00003 2.04358 R21 2.63710 -0.00062 0.00000 -0.00816 -0.00825 2.62885 R22 2.69177 -0.00124 0.00000 -0.01486 -0.01465 2.67712 R23 2.67804 0.00138 0.00000 0.01460 0.01480 2.69284 R24 2.08703 0.00001 0.00000 0.00006 0.00006 2.08709 R25 2.06684 -0.00002 0.00000 -0.00016 -0.00016 2.06668 A1 2.06613 -0.00002 0.00000 0.00351 0.00315 2.06928 A2 2.09987 0.00004 0.00000 -0.00352 -0.00336 2.09651 A3 2.09116 -0.00003 0.00000 -0.00158 -0.00141 2.08976 A4 2.09336 -0.00001 0.00000 0.01419 0.01366 2.10702 A5 2.07826 0.00000 0.00000 -0.00166 -0.00167 2.07659 A6 1.70810 -0.00003 0.00000 -0.00750 -0.00730 1.70080 A7 2.02632 0.00005 0.00000 -0.00281 -0.00254 2.02378 A8 1.66029 0.00003 0.00000 -0.01802 -0.01826 1.64203 A9 1.73055 -0.00006 0.00000 0.00343 0.00355 1.73410 A10 2.11635 0.00000 0.00000 -0.00876 -0.00931 2.10704 A11 2.07602 -0.00005 0.00000 0.00158 0.00159 2.07760 A12 1.69026 -0.00005 0.00000 0.01056 0.01075 1.70101 A13 2.02257 0.00005 0.00000 -0.00082 -0.00051 2.02206 A14 1.62587 0.00003 0.00000 0.01538 0.01512 1.64099 A15 1.74257 0.00004 0.00000 -0.00613 -0.00598 1.73659 A16 2.07163 0.00004 0.00000 -0.00317 -0.00349 2.06813 A17 2.08934 0.00003 0.00000 0.00149 0.00165 2.09099 A18 2.09387 -0.00006 0.00000 0.00298 0.00313 2.09700 A19 1.92775 -0.00002 0.00000 -0.00531 -0.00480 1.92294 A20 1.87981 0.00006 0.00000 0.00551 0.00599 1.88580 A21 1.96909 0.00003 0.00000 0.00042 -0.00117 1.96792 A22 1.84058 0.00005 0.00000 -0.00262 -0.00285 1.83773 A23 1.93435 0.00007 0.00000 0.00306 0.00348 1.93783 A24 1.90684 -0.00021 0.00000 -0.00115 -0.00063 1.90621 A25 1.96656 0.00003 0.00000 0.00423 0.00266 1.96922 A26 1.92036 -0.00002 0.00000 0.00040 0.00093 1.92129 A27 1.89297 0.00002 0.00000 -0.00711 -0.00666 1.88630 A28 1.93833 -0.00006 0.00000 -0.00167 -0.00129 1.93705 A29 1.90566 -0.00003 0.00000 0.00088 0.00143 1.90710 A30 1.83467 0.00006 0.00000 0.00301 0.00277 1.83744 A31 1.53238 -0.00002 0.00000 0.00978 0.00995 1.54233 A32 1.86255 -0.00003 0.00000 0.00701 0.00643 1.86898 A33 1.79813 0.00011 0.00000 -0.00762 -0.00724 1.79089 A34 2.22169 0.00009 0.00000 0.00162 0.00152 2.22321 A35 2.03424 0.00014 0.00000 -0.00329 -0.00321 2.03103 A36 1.90359 -0.00024 0.00000 -0.00386 -0.00389 1.89970 A37 1.87333 -0.00005 0.00000 -0.00563 -0.00621 1.86712 A38 1.55879 0.00005 0.00000 -0.01461 -0.01440 1.54438 A39 1.77761 -0.00019 0.00000 0.00452 0.00488 1.78249 A40 2.21922 -0.00007 0.00000 0.00008 -0.00008 2.21914 A41 1.90076 0.00017 0.00000 0.00393 0.00389 1.90464 A42 2.02844 -0.00001 0.00000 0.00550 0.00555 2.03399 A43 1.84679 0.00022 0.00000 0.00444 0.00413 1.85092 A44 1.85021 -0.00018 0.00000 -0.00440 -0.00473 1.84549 A45 1.87329 0.00004 0.00000 0.00006 0.00009 1.87338 A46 1.91794 -0.00017 0.00000 -0.00044 -0.00043 1.91751 A47 1.90758 0.00010 0.00000 0.00917 0.00914 1.91671 A48 1.91790 0.00017 0.00000 0.00024 0.00025 1.91815 A49 1.91689 -0.00014 0.00000 -0.00922 -0.00925 1.90764 A50 1.92939 0.00001 0.00000 0.00022 0.00020 1.92959 D1 -0.59240 0.00008 0.00000 0.01044 0.01074 -0.58166 D2 2.99756 -0.00001 0.00000 -0.01294 -0.01287 2.98469 D3 1.16315 0.00008 0.00000 -0.01190 -0.01211 1.15104 D4 2.79268 0.00009 0.00000 0.01794 0.01821 2.81089 D5 0.09946 0.00000 0.00000 -0.00544 -0.00539 0.09406 D6 -1.73495 0.00010 0.00000 -0.00440 -0.00463 -1.73959 D7 -0.02090 0.00005 0.00000 0.02085 0.02087 -0.00003 D8 -2.90895 -0.00001 0.00000 0.01473 0.01471 -2.89425 D9 2.87845 0.00005 0.00000 0.01310 0.01315 2.89160 D10 -0.00960 -0.00001 0.00000 0.00698 0.00698 -0.00262 D11 2.80586 -0.00007 0.00000 -0.07800 -0.07824 2.72762 D12 -1.47567 0.00002 0.00000 -0.08082 -0.08083 -1.55650 D13 0.63017 -0.00018 0.00000 -0.07826 -0.07826 0.55190 D14 -0.77126 0.00001 0.00000 -0.05517 -0.05527 -0.82652 D15 1.23040 0.00009 0.00000 -0.05799 -0.05785 1.17255 D16 -2.94695 -0.00010 0.00000 -0.05543 -0.05529 -3.00223 D17 1.02321 -0.00004 0.00000 -0.06129 -0.06122 0.96199 D18 3.02487 0.00004 0.00000 -0.06410 -0.06380 2.96107 D19 -1.15248 -0.00015 0.00000 -0.06155 -0.06124 -1.21372 D20 -0.95449 -0.00006 0.00000 -0.04062 -0.04057 -0.99506 D21 3.07769 0.00000 0.00000 -0.03365 -0.03362 3.04407 D22 1.04128 0.00002 0.00000 -0.03636 -0.03644 1.00484 D23 1.16114 -0.00008 0.00000 -0.03135 -0.03164 1.12949 D24 -1.08987 -0.00001 0.00000 -0.02438 -0.02469 -1.11457 D25 -3.12628 0.00001 0.00000 -0.02710 -0.02752 3.12939 D26 -3.07116 -0.00004 0.00000 -0.03773 -0.03775 -3.10891 D27 0.96101 0.00003 0.00000 -0.03075 -0.03079 0.93022 D28 -1.07540 0.00005 0.00000 -0.03347 -0.03362 -1.10902 D29 0.56902 -0.00005 0.00000 0.01141 0.01113 0.58015 D30 -2.82679 0.00002 0.00000 0.01732 0.01709 -2.80969 D31 -2.97699 -0.00006 0.00000 -0.01135 -0.01147 -2.98846 D32 -0.08961 0.00001 0.00000 -0.00543 -0.00550 -0.09512 D33 -1.13993 -0.00006 0.00000 -0.01171 -0.01152 -1.15146 D34 1.74745 0.00001 0.00000 -0.00580 -0.00556 1.74189 D35 -0.47082 -0.00007 0.00000 -0.07793 -0.07797 -0.54879 D36 -2.64422 0.00001 0.00000 -0.07913 -0.07894 -2.72316 D37 1.64094 -0.00007 0.00000 -0.07900 -0.07905 1.56189 D38 3.06352 -0.00004 0.00000 -0.05643 -0.05660 3.00692 D39 0.89012 0.00003 0.00000 -0.05764 -0.05757 0.83255 D40 -1.10791 -0.00004 0.00000 -0.05751 -0.05768 -1.16559 D41 1.27395 -0.00010 0.00000 -0.05724 -0.05751 1.21644 D42 -0.89945 -0.00003 0.00000 -0.05845 -0.05848 -0.95793 D43 -2.89748 -0.00010 0.00000 -0.05832 -0.05859 -2.95607 D44 -3.00434 0.00007 0.00000 -0.03426 -0.03429 -3.03863 D45 1.03733 -0.00002 0.00000 -0.04076 -0.04080 0.99652 D46 -0.96646 0.00021 0.00000 -0.03587 -0.03579 -1.00225 D47 1.14942 0.00007 0.00000 -0.02955 -0.02926 1.12016 D48 -1.09210 -0.00002 0.00000 -0.03604 -0.03577 -1.12787 D49 -3.09588 0.00022 0.00000 -0.03115 -0.03075 -3.12664 D50 -0.89186 0.00001 0.00000 -0.03121 -0.03117 -0.92303 D51 -3.13338 -0.00008 0.00000 -0.03770 -0.03768 3.11212 D52 1.14602 0.00016 0.00000 -0.03281 -0.03267 1.11335 D53 -0.10499 0.00015 0.00000 0.10305 0.10303 -0.00196 D54 2.05852 0.00010 0.00000 0.10546 0.10525 2.16377 D55 -2.20948 0.00012 0.00000 0.10869 0.10873 -2.10075 D56 -2.27707 0.00009 0.00000 0.10738 0.10756 -2.16951 D57 -0.11356 0.00004 0.00000 0.10979 0.10978 -0.00378 D58 1.90162 0.00006 0.00000 0.11301 0.11326 2.01489 D59 1.98533 0.00011 0.00000 0.10949 0.10941 2.09474 D60 -2.13435 0.00006 0.00000 0.11189 0.11163 -2.02271 D61 -0.11916 0.00008 0.00000 0.11512 0.11511 -0.00405 D62 -0.04841 0.00008 0.00000 0.04794 0.04792 -0.00048 D63 1.74493 0.00007 0.00000 0.02352 0.02333 1.76826 D64 -1.96003 0.00024 0.00000 0.04364 0.04352 -1.91652 D65 -1.79848 0.00008 0.00000 0.02838 0.02855 -1.76993 D66 -0.00514 0.00007 0.00000 0.00396 0.00396 -0.00119 D67 2.57308 0.00025 0.00000 0.02408 0.02414 2.59722 D68 1.88294 0.00008 0.00000 0.04081 0.04092 1.92386 D69 -2.60691 0.00007 0.00000 0.01638 0.01633 -2.59058 D70 -0.02868 0.00025 0.00000 0.03651 0.03652 0.00783 D71 2.17476 -0.00016 0.00000 -0.02336 -0.02372 2.15104 D72 -2.46604 -0.00008 0.00000 -0.01695 -0.01688 -2.48292 D73 0.20080 -0.00008 0.00000 -0.02612 -0.02603 0.17477 D74 -2.13200 -0.00003 0.00000 -0.02632 -0.02593 -2.15794 D75 -0.15662 -0.00011 0.00000 -0.02908 -0.02917 -0.18579 D76 2.49061 0.00001 0.00000 -0.01333 -0.01337 2.47724 D77 -0.29612 0.00003 0.00000 0.00802 0.00796 -0.28816 D78 1.78890 0.00016 0.00000 0.00809 0.00808 1.79698 D79 -2.37417 0.00012 0.00000 0.01394 0.01393 -2.36024 D80 0.27908 0.00011 0.00000 0.01314 0.01321 0.29229 D81 -1.80597 0.00020 0.00000 0.01351 0.01353 -1.79244 D82 2.35113 0.00018 0.00000 0.01907 0.01908 2.37021 Item Value Threshold Converged? Maximum Force 0.001376 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.189404 0.001800 NO RMS Displacement 0.039525 0.001200 NO Predicted change in Energy=-1.438945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785532 0.706040 1.530916 2 6 0 1.106938 1.366439 0.359742 3 6 0 1.108402 -1.365762 0.360579 4 6 0 0.786197 -0.705684 1.531741 5 1 0 0.317770 1.245474 2.350661 6 1 0 0.321414 -1.245775 2.352778 7 6 0 2.114580 0.780971 -0.606955 8 1 0 1.943507 1.175508 -1.617569 9 1 0 3.111632 1.142318 -0.319703 10 6 0 2.114263 -0.777912 -0.607539 11 1 0 1.939145 -1.170850 -1.618182 12 1 0 3.111956 -1.140778 -0.324701 13 1 0 0.973014 -2.445000 0.307665 14 1 0 0.966495 2.444947 0.306608 15 6 0 -0.715261 -0.693131 -0.873101 16 1 0 -0.383005 -1.350213 -1.665065 17 6 0 -0.716935 0.689930 -0.874809 18 1 0 -0.384279 1.342382 -1.670489 19 8 0 -1.786564 -1.143788 -0.103161 20 8 0 -1.779176 1.145446 -0.100607 21 6 0 -2.578925 -0.002071 0.171795 22 1 0 -3.472520 -0.000237 -0.477263 23 1 0 -2.869985 0.002165 1.225983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382417 0.000000 3 C 2.401312 2.732201 0.000000 4 C 1.411725 2.402114 1.382439 0.000000 5 H 1.087093 2.145035 3.376992 2.167273 0.000000 6 H 2.168051 3.378299 2.145367 1.087117 2.491253 7 C 2.518428 1.514140 2.560660 2.923827 3.491673 8 H 3.387368 2.155472 3.326939 3.846609 4.288912 9 H 3.004309 2.128538 3.281186 3.500086 3.866154 10 C 2.922436 2.559019 1.514786 2.519026 4.009043 11 H 3.843223 3.323039 2.154906 3.386397 4.921300 12 H 3.502328 3.282483 2.129427 3.007464 4.545243 13 H 3.385343 3.814146 1.088983 2.135060 4.268814 14 H 2.134356 1.088911 3.813732 3.385253 2.457180 15 C 3.160595 3.013659 2.302205 2.835102 3.901024 16 H 3.975922 3.701347 2.515506 3.464394 4.832673 17 C 2.836404 2.303974 3.013953 3.162062 3.432623 18 H 3.467331 2.519155 3.699645 3.977294 4.083125 19 O 3.564793 3.858480 2.940264 3.079601 4.019706 20 O 3.071266 2.930941 3.854473 3.559829 3.227368 21 C 3.697053 3.936207 3.935946 3.697103 3.833362 22 H 4.760528 4.851785 4.852987 4.761348 4.890322 23 H 3.735135 4.292731 4.295080 3.736604 3.601736 6 7 8 9 10 6 H 0.000000 7 C 4.010382 0.000000 8 H 4.925185 1.098302 0.000000 9 H 4.542077 1.098726 1.746446 0.000000 10 C 3.492374 1.558883 2.205713 2.182860 0.000000 11 H 4.288495 2.205212 2.346362 2.900262 1.098393 12 H 3.868726 2.183471 2.898614 2.283102 1.098663 13 H 2.458700 3.542116 4.213841 4.223284 2.217933 14 H 4.269001 2.218449 2.503694 2.586643 3.541166 15 C 3.433134 3.201845 3.333930 4.280214 2.843223 16 H 4.080463 3.449561 3.434265 4.498355 2.771685 17 C 3.904157 2.845613 2.804537 3.894962 3.200262 18 H 4.835622 2.773190 2.334359 3.753137 3.445029 19 O 3.238149 4.379204 4.646072 5.409759 3.950280 20 O 4.018646 3.943421 4.020005 4.895714 4.372088 21 C 3.836072 4.821679 5.004088 5.825258 4.820301 22 H 4.894327 5.642942 5.658270 6.684409 5.642154 23 H 3.607222 5.367690 5.712462 6.282423 5.367779 11 12 13 14 15 11 H 0.000000 12 H 1.746277 0.000000 13 H 2.503148 2.583787 0.000000 14 H 4.210089 4.225988 4.889951 0.000000 15 C 2.798076 3.892136 2.704353 3.750673 0.000000 16 H 2.329538 3.749026 2.632302 4.484627 1.081368 17 C 3.327141 4.279547 3.752594 2.703658 1.383063 18 H 3.423064 4.494540 4.483258 2.636124 2.211038 19 O 4.022055 4.903528 3.078507 4.541614 1.394127 20 O 4.636180 5.403722 4.542305 3.064838 2.260316 21 C 4.998301 5.824885 4.313077 4.309996 2.245577 22 H 5.653154 6.684268 5.133786 5.128180 2.870413 23 H 5.709025 6.284470 4.647641 4.640153 3.087463 16 17 18 19 20 16 H 0.000000 17 C 2.213187 0.000000 18 H 2.692601 1.081416 0.000000 19 O 2.110008 2.258775 3.256372 0.000000 20 O 3.259621 1.391128 2.109277 2.289247 0.000000 21 C 3.164428 2.245273 3.165128 1.416670 1.424989 22 H 3.574690 2.868383 3.572625 2.071258 2.078912 23 H 4.046252 3.085770 4.045302 2.062434 2.063201 21 22 23 21 C 0.000000 22 H 1.104442 0.000000 23 H 1.093640 1.806682 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 -0.818484 -0.706309 1.467255 2 6 0 -1.104241 -1.365677 0.286300 3 6 0 -1.103546 1.366523 0.288950 4 6 0 -0.818046 0.705415 1.469019 5 1 0 -0.376589 -1.246663 2.300633 6 1 0 -0.378305 1.244587 2.304330 7 6 0 -2.081203 -0.778750 -0.710535 8 1 0 -1.879440 -1.172765 -1.715677 9 1 0 -3.086907 -1.139468 -0.454333 10 6 0 -2.079622 0.780132 -0.710049 11 1 0 -1.873186 1.173588 -1.714560 12 1 0 -3.085252 1.143631 -0.457786 13 1 0 -0.965732 2.445684 0.240959 14 1 0 -0.963092 -2.444265 0.236778 15 6 0 0.756663 0.693205 -0.888511 16 1 0 0.449450 1.351077 -1.689872 17 6 0 0.757284 -0.689855 -0.891106 18 1 0 0.448738 -1.341513 -1.697085 19 8 0 1.804136 1.142479 -0.085676 20 8 0 1.794843 -1.146749 -0.084907 21 6 0 2.586752 -0.000067 0.212745 22 1 0 3.499887 -0.002208 -0.408520 23 1 0 2.845245 -0.005231 1.275385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9508338 0.9981293 0.9270227 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 648.9631882255 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\endo\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.011841 0.000112 0.003385 Ang= -1.41 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=164757679. 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) = -500.490558520 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 -0.000227791 0.000006612 -0.000052165 2 6 0.000124348 0.000359204 0.000122524 3 6 0.000267425 -0.000277144 0.000014299 4 6 0.000047303 0.000039186 -0.000091956 5 1 0.000016880 0.000024363 0.000004786 6 1 -0.000038809 0.000042140 -0.000027550 7 6 0.000152928 -0.000614647 0.000092946 8 1 -0.000015057 -0.000145061 -0.000039937 9 1 0.000066183 -0.000125563 0.000017828 10 6 -0.000165262 0.000409313 -0.000179332 11 1 0.000065616 0.000116629 -0.000047641 12 1 0.000040290 0.000156625 0.000100226 13 1 -0.000079460 0.000015132 0.000063403 14 1 0.000046312 0.000027284 0.000020225 15 6 -0.001131693 0.000221284 0.000119134 16 1 -0.000166386 0.000128155 -0.000030605 17 6 0.000802003 -0.000185656 -0.000336214 18 1 0.000053292 0.000125267 0.000137423 19 8 0.001851321 -0.001484350 0.000013915 20 8 -0.001671404 -0.001660902 0.000122258 21 6 -0.000030630 0.002746696 -0.000028001 22 1 0.000004814 0.000344783 -0.000009621 23 1 -0.000012225 -0.000269351 0.000014056 ------------------------------------------------------------------- Cartesian Forces: Max 0.002746696 RMS 0.000568283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001709029 RMS 0.000231831 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 5 6 7 8 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03868 0.00007 0.00090 0.00348 0.00523 Eigenvalues --- 0.01342 0.01448 0.01494 0.01608 0.02310 Eigenvalues --- 0.02415 0.02542 0.02820 0.03193 0.03534 Eigenvalues --- 0.03637 0.04083 0.04360 0.04698 0.05187 Eigenvalues --- 0.05199 0.05473 0.07198 0.07232 0.07512 Eigenvalues --- 0.07546 0.07949 0.08545 0.09221 0.09612 Eigenvalues --- 0.10078 0.10256 0.10668 0.11125 0.11809 Eigenvalues --- 0.11869 0.12696 0.14572 0.18627 0.18995 Eigenvalues --- 0.23656 0.25518 0.25822 0.25895 0.28668 Eigenvalues --- 0.29502 0.29895 0.30415 0.31517 0.31913 Eigenvalues --- 0.31982 0.32757 0.33976 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37425 0.38797 0.39116 Eigenvalues --- 0.41547 0.41618 0.43867 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.56182 0.56137 -0.17573 0.17245 0.15654 D72 R18 D1 D29 D13 1 -0.15283 -0.12378 0.11899 -0.11726 -0.11266 RFO step: Lambda0=1.765695293D-06 Lambda=-6.01161633D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01058826 RMS(Int)= 0.00008766 Iteration 2 RMS(Cart)= 0.00010050 RMS(Int)= 0.00003070 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61239 -0.00005 0.00000 -0.00057 -0.00056 2.61183 R2 2.66777 -0.00001 0.00000 -0.00072 -0.00071 2.66707 R3 2.05431 0.00001 0.00000 0.00022 0.00022 2.05453 R4 2.86131 0.00022 0.00000 0.00016 0.00016 2.86147 R5 2.05774 0.00002 0.00000 -0.00006 -0.00006 2.05769 R6 4.35388 0.00018 0.00000 0.02844 0.02843 4.38231 R7 2.61243 -0.00003 0.00000 0.00245 0.00246 2.61489 R8 2.86253 0.00008 0.00000 0.00068 0.00069 2.86322 R9 2.05788 -0.00001 0.00000 0.00004 0.00004 2.05792 R10 4.35054 0.00012 0.00000 -0.03532 -0.03533 4.31520 R11 2.05435 -0.00002 0.00000 -0.00013 -0.00013 2.05423 R12 2.07549 -0.00001 0.00000 0.00011 0.00011 2.07560 R13 2.07629 0.00002 0.00000 0.00021 0.00021 2.07650 R14 2.94586 -0.00056 0.00000 -0.00163 -0.00162 2.94424 R15 2.07566 -0.00001 0.00000 -0.00011 -0.00011 2.07555 R16 2.07617 0.00001 0.00000 -0.00015 -0.00015 2.07603 R17 2.04349 -0.00011 0.00000 0.00057 0.00057 2.04406 R18 2.61361 -0.00018 0.00000 0.00021 0.00020 2.61381 R19 2.63452 -0.00059 0.00000 -0.00201 -0.00201 2.63251 R20 2.04358 -0.00001 0.00000 -0.00087 -0.00087 2.04271 R21 2.62885 0.00050 0.00000 -0.00071 -0.00070 2.62815 R22 2.67712 0.00168 0.00000 0.01197 0.01196 2.68908 R23 2.69284 -0.00171 0.00000 -0.01141 -0.01142 2.68142 R24 2.08709 0.00000 0.00000 -0.00022 -0.00022 2.08688 R25 2.06668 0.00001 0.00000 0.00041 0.00041 2.06709 A1 2.06928 -0.00002 0.00000 0.00109 0.00110 2.07038 A2 2.09651 -0.00001 0.00000 -0.00048 -0.00049 2.09602 A3 2.08976 0.00004 0.00000 0.00046 0.00045 2.09021 A4 2.10702 -0.00009 0.00000 0.00186 0.00179 2.10882 A5 2.07659 -0.00001 0.00000 0.00169 0.00167 2.07826 A6 1.70080 -0.00014 0.00000 -0.00721 -0.00720 1.69360 A7 2.02378 0.00011 0.00000 0.00138 0.00138 2.02516 A8 1.64203 0.00008 0.00000 -0.00597 -0.00598 1.63606 A9 1.73410 0.00006 0.00000 0.00135 0.00135 1.73545 A10 2.10704 -0.00008 0.00000 -0.00409 -0.00418 2.10286 A11 2.07760 0.00001 0.00000 -0.00223 -0.00226 2.07534 A12 1.70101 -0.00013 0.00000 0.00764 0.00767 1.70868 A13 2.02206 0.00007 0.00000 -0.00001 -0.00003 2.02203 A14 1.64099 0.00013 0.00000 0.00811 0.00812 1.64912 A15 1.73659 -0.00002 0.00000 -0.00058 -0.00058 1.73601 A16 2.06813 0.00004 0.00000 -0.00112 -0.00111 2.06703 A17 2.09099 -0.00004 0.00000 -0.00020 -0.00021 2.09078 A18 2.09700 0.00000 0.00000 0.00051 0.00050 2.09749 A19 1.92294 0.00005 0.00000 -0.00065 -0.00063 1.92231 A20 1.88580 0.00003 0.00000 0.00141 0.00141 1.88721 A21 1.96792 0.00009 0.00000 0.00103 0.00100 1.96893 A22 1.83773 0.00005 0.00000 -0.00058 -0.00059 1.83714 A23 1.93783 -0.00015 0.00000 -0.00063 -0.00062 1.93721 A24 1.90621 -0.00008 0.00000 -0.00064 -0.00063 1.90558 A25 1.96922 0.00008 0.00000 -0.00047 -0.00050 1.96872 A26 1.92129 0.00008 0.00000 0.00140 0.00141 1.92269 A27 1.88630 0.00000 0.00000 -0.00074 -0.00073 1.88558 A28 1.93705 -0.00010 0.00000 -0.00114 -0.00112 1.93592 A29 1.90710 -0.00011 0.00000 -0.00030 -0.00030 1.90680 A30 1.83744 0.00006 0.00000 0.00136 0.00136 1.83880 A31 1.54233 0.00006 0.00000 0.01143 0.01150 1.55383 A32 1.86898 -0.00003 0.00000 0.00609 0.00606 1.87505 A33 1.79089 -0.00022 0.00000 -0.00104 -0.00099 1.78990 A34 2.22321 -0.00012 0.00000 -0.00943 -0.00951 2.21370 A35 2.03103 -0.00005 0.00000 -0.00280 -0.00286 2.02817 A36 1.89970 0.00024 0.00000 0.00261 0.00255 1.90224 A37 1.86712 0.00005 0.00000 -0.00562 -0.00562 1.86150 A38 1.54438 -0.00003 0.00000 -0.01036 -0.01032 1.53407 A39 1.78249 0.00012 0.00000 0.00462 0.00462 1.78711 A40 2.21914 0.00007 0.00000 0.00766 0.00759 2.22673 A41 1.90464 -0.00020 0.00000 -0.00133 -0.00134 1.90330 A42 2.03399 0.00006 0.00000 0.00040 0.00040 2.03439 A43 1.85092 -0.00036 0.00000 -0.00051 -0.00066 1.85025 A44 1.84549 0.00035 0.00000 0.00678 0.00669 1.85218 A45 1.87338 -0.00005 0.00000 0.00137 0.00125 1.87463 A46 1.91751 0.00028 0.00000 0.00125 0.00127 1.91879 A47 1.91671 -0.00019 0.00000 -0.00558 -0.00554 1.91117 A48 1.91815 -0.00026 0.00000 -0.00016 -0.00013 1.91802 A49 1.90764 0.00021 0.00000 0.00478 0.00481 1.91245 A50 1.92959 0.00000 0.00000 -0.00157 -0.00157 1.92801 D1 -0.58166 0.00007 0.00000 0.00850 0.00851 -0.57316 D2 2.98469 0.00003 0.00000 -0.00497 -0.00498 2.97972 D3 1.15104 0.00006 0.00000 -0.00265 -0.00266 1.14838 D4 2.81089 0.00002 0.00000 0.00369 0.00370 2.81459 D5 0.09406 -0.00002 0.00000 -0.00978 -0.00978 0.08428 D6 -1.73959 0.00000 0.00000 -0.00746 -0.00747 -1.74705 D7 -0.00003 -0.00002 0.00000 -0.00702 -0.00702 -0.00705 D8 -2.89425 -0.00003 0.00000 -0.00345 -0.00345 -2.89770 D9 2.89160 0.00002 0.00000 -0.00237 -0.00237 2.88923 D10 -0.00262 0.00001 0.00000 0.00120 0.00120 -0.00142 D11 2.72762 -0.00009 0.00000 -0.01486 -0.01487 2.71275 D12 -1.55650 0.00002 0.00000 -0.01512 -0.01512 -1.57161 D13 0.55190 -0.00001 0.00000 -0.01430 -0.01431 0.53760 D14 -0.82652 -0.00008 0.00000 -0.00171 -0.00171 -0.82823 D15 1.17255 0.00003 0.00000 -0.00196 -0.00196 1.17059 D16 -3.00223 0.00000 0.00000 -0.00115 -0.00115 -3.00339 D17 0.96199 0.00005 0.00000 -0.00301 -0.00301 0.95898 D18 2.96107 0.00015 0.00000 -0.00326 -0.00326 2.95780 D19 -1.21372 0.00013 0.00000 -0.00245 -0.00246 -1.21618 D20 -0.99506 -0.00001 0.00000 -0.00471 -0.00469 -0.99975 D21 3.04407 -0.00009 0.00000 -0.00788 -0.00791 3.03616 D22 1.00484 -0.00016 0.00000 -0.00629 -0.00631 0.99852 D23 1.12949 -0.00012 0.00000 -0.00518 -0.00515 1.12434 D24 -1.11457 -0.00019 0.00000 -0.00834 -0.00837 -1.12293 D25 3.12939 -0.00026 0.00000 -0.00676 -0.00677 3.12261 D26 -3.10891 0.00002 0.00000 -0.00486 -0.00484 -3.11375 D27 0.93022 -0.00005 0.00000 -0.00802 -0.00805 0.92217 D28 -1.10902 -0.00012 0.00000 -0.00644 -0.00645 -1.11547 D29 0.58015 -0.00003 0.00000 0.01161 0.01159 0.59174 D30 -2.80969 -0.00003 0.00000 0.00792 0.00790 -2.80179 D31 -2.98846 0.00001 0.00000 -0.00518 -0.00517 -2.99363 D32 -0.09512 0.00001 0.00000 -0.00887 -0.00886 -0.10398 D33 -1.15146 -0.00009 0.00000 -0.00183 -0.00183 -1.15328 D34 1.74189 -0.00009 0.00000 -0.00552 -0.00552 1.73637 D35 -0.54879 0.00005 0.00000 -0.01737 -0.01736 -0.56614 D36 -2.72316 0.00007 0.00000 -0.01661 -0.01659 -2.73975 D37 1.56189 -0.00004 0.00000 -0.01856 -0.01855 1.54334 D38 3.00692 0.00002 0.00000 -0.00061 -0.00060 3.00632 D39 0.83255 0.00004 0.00000 0.00016 0.00016 0.83271 D40 -1.16559 -0.00007 0.00000 -0.00179 -0.00179 -1.16738 D41 1.21644 -0.00004 0.00000 -0.00411 -0.00412 1.21233 D42 -0.95793 -0.00002 0.00000 -0.00335 -0.00335 -0.96128 D43 -2.95607 -0.00013 0.00000 -0.00530 -0.00531 -2.96137 D44 -3.03863 -0.00003 0.00000 -0.00958 -0.00953 -3.04816 D45 0.99652 0.00008 0.00000 -0.00504 -0.00506 0.99147 D46 -1.00225 -0.00008 0.00000 -0.00984 -0.00981 -1.01206 D47 1.12016 0.00004 0.00000 -0.00825 -0.00822 1.11194 D48 -1.12787 0.00015 0.00000 -0.00371 -0.00375 -1.13162 D49 -3.12664 -0.00001 0.00000 -0.00851 -0.00851 -3.13515 D50 -0.92303 -0.00006 0.00000 -0.00996 -0.00992 -0.93295 D51 3.11212 0.00005 0.00000 -0.00542 -0.00545 3.10667 D52 1.11335 -0.00011 0.00000 -0.01022 -0.01021 1.10315 D53 -0.00196 -0.00003 0.00000 0.01773 0.01773 0.01577 D54 2.16377 0.00006 0.00000 0.01835 0.01835 2.18212 D55 -2.10075 -0.00001 0.00000 0.01918 0.01919 -2.08157 D56 -2.16951 -0.00006 0.00000 0.01829 0.01829 -2.15122 D57 -0.00378 0.00003 0.00000 0.01891 0.01891 0.01513 D58 2.01489 -0.00003 0.00000 0.01974 0.01975 2.03463 D59 2.09474 0.00001 0.00000 0.01973 0.01973 2.11447 D60 -2.02271 0.00009 0.00000 0.02036 0.02035 -2.00236 D61 -0.00405 0.00003 0.00000 0.02118 0.02118 0.01714 D62 -0.00048 -0.00005 0.00000 0.00561 0.00562 0.00513 D63 1.76826 -0.00002 0.00000 -0.00938 -0.00943 1.75883 D64 -1.91652 -0.00013 0.00000 0.00358 0.00359 -1.91292 D65 -1.76993 -0.00005 0.00000 -0.01044 -0.01036 -1.78030 D66 -0.00119 -0.00002 0.00000 -0.02543 -0.02541 -0.02660 D67 2.59722 -0.00013 0.00000 -0.01247 -0.01239 2.58484 D68 1.92386 -0.00020 0.00000 0.00851 0.00856 1.93243 D69 -2.59058 -0.00017 0.00000 -0.00648 -0.00649 -2.59706 D70 0.00783 -0.00028 0.00000 0.00648 0.00654 0.01437 D71 2.15104 0.00006 0.00000 -0.01447 -0.01447 2.13657 D72 -2.48292 0.00001 0.00000 -0.00264 -0.00255 -2.48547 D73 0.17477 0.00010 0.00000 -0.02186 -0.02184 0.15293 D74 -2.15794 0.00003 0.00000 0.01421 0.01428 -2.14365 D75 -0.18579 0.00008 0.00000 0.00955 0.00960 -0.17619 D76 2.47724 -0.00001 0.00000 0.02360 0.02362 2.50086 D77 -0.28816 -0.00008 0.00000 0.02788 0.02787 -0.26029 D78 1.79698 -0.00026 0.00000 0.02920 0.02917 1.82615 D79 -2.36024 -0.00020 0.00000 0.02444 0.02445 -2.33578 D80 0.29229 -0.00005 0.00000 -0.02319 -0.02320 0.26909 D81 -1.79244 -0.00022 0.00000 -0.02541 -0.02540 -1.81785 D82 2.37021 -0.00019 0.00000 -0.02643 -0.02645 2.34376 Item Value Threshold Converged? Maximum Force 0.001709 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.051777 0.001800 NO RMS Displacement 0.010580 0.001200 NO Predicted change in Energy=-2.958748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783669 0.709882 1.529810 2 6 0 1.115150 1.371262 0.362354 3 6 0 1.093661 -1.360943 0.354277 4 6 0 0.776332 -0.701450 1.528630 5 1 0 0.318236 1.251281 2.349742 6 1 0 0.306674 -1.239823 2.347931 7 6 0 2.116642 0.779599 -0.607092 8 1 0 1.940776 1.170811 -1.618241 9 1 0 3.116619 1.139330 -0.327666 10 6 0 2.113454 -0.778417 -0.602992 11 1 0 1.951214 -1.172932 -1.615103 12 1 0 3.106353 -1.141889 -0.304776 13 1 0 0.956177 -2.440008 0.302810 14 1 0 0.977024 2.449968 0.307779 15 6 0 -0.709457 -0.693436 -0.877634 16 1 0 -0.379136 -1.341467 -1.678231 17 6 0 -0.719830 0.689689 -0.881091 18 1 0 -0.381736 1.349556 -1.667689 19 8 0 -1.782487 -1.152919 -0.117299 20 8 0 -1.786491 1.137590 -0.109194 21 6 0 -2.573975 -0.007557 0.177009 22 1 0 -3.482088 -0.005760 -0.451375 23 1 0 -2.842586 -0.011949 1.237365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382119 0.000000 3 C 2.401310 2.732302 0.000000 4 C 1.411352 2.402318 1.383739 0.000000 5 H 1.087212 2.144568 3.377407 2.167311 0.000000 6 H 2.167533 3.378448 2.146783 1.087050 2.491132 7 C 2.519529 1.514225 2.559812 2.924251 3.492794 8 H 3.385495 2.155133 3.319369 3.842407 4.287657 9 H 3.012856 2.129742 3.287670 3.508740 3.874532 10 C 2.920994 2.559224 1.515150 2.517466 4.007633 11 H 3.846898 3.329004 2.156201 3.389056 4.925791 12 H 3.491364 3.275039 2.129147 2.997393 4.532916 13 H 3.384833 3.815049 1.089005 2.134845 4.268784 14 H 2.135098 1.088882 3.812979 3.385585 2.457735 15 C 3.161410 3.021546 2.283508 2.828028 3.905641 16 H 3.981416 3.708878 2.510100 3.468240 4.840788 17 C 2.841366 2.319019 3.003328 3.159197 3.439658 18 H 3.462852 2.522342 3.689438 3.970416 4.079137 19 O 3.573255 3.872706 2.921967 3.075787 4.034787 20 O 3.078148 2.948980 3.840932 3.554237 3.238698 21 C 3.690334 3.942732 3.913392 3.678713 3.830186 22 H 4.757512 4.867539 4.839740 4.747478 4.885578 23 H 3.708947 4.282825 4.253666 3.695513 3.581051 6 7 8 9 10 6 H 0.000000 7 C 4.010762 0.000000 8 H 4.920566 1.098362 0.000000 9 H 4.551372 1.098836 1.746191 0.000000 10 C 3.490745 1.558025 2.204550 2.181719 0.000000 11 H 4.291227 2.203595 2.343768 2.891750 1.098332 12 H 3.858064 2.182438 2.903849 2.281357 1.098586 13 H 2.458622 3.541252 4.206885 4.228081 2.218254 14 H 4.269209 2.219426 2.504919 2.588326 3.541673 15 C 3.425687 3.198415 3.323801 4.277891 2.837513 16 H 4.085419 3.446036 3.420107 4.494294 2.772394 17 C 3.899142 2.851093 2.802444 3.902153 3.203151 18 H 4.827421 2.773374 2.329905 3.752112 3.447873 19 O 3.232570 4.379238 4.638452 5.412938 3.943921 20 O 4.008853 3.951014 4.021300 4.907976 4.373157 21 C 3.811761 4.820406 4.999446 5.826913 4.814003 22 H 4.869676 5.655688 5.670393 6.698468 5.650671 23 H 3.557930 5.350001 5.695083 6.267926 5.341978 11 12 13 14 15 11 H 0.000000 12 H 1.747074 0.000000 13 H 2.504789 2.584092 0.000000 14 H 4.215676 4.220273 4.890023 0.000000 15 C 2.802310 3.884544 2.686689 3.759044 0.000000 16 H 2.337289 3.751645 2.629520 4.489809 1.081670 17 C 3.338054 4.280945 3.742409 2.718696 1.383169 18 H 3.436330 4.497954 4.475899 2.638106 2.214815 19 O 4.022977 4.892446 3.055057 4.558112 1.393064 20 O 4.645074 5.401315 4.526720 3.087591 2.259018 21 C 5.004708 5.812483 4.288895 4.320431 2.249252 22 H 5.677792 6.687290 5.117867 5.146901 2.888266 23 H 5.697805 6.248587 4.604288 4.638382 3.080242 16 17 18 19 20 16 H 0.000000 17 C 2.208416 0.000000 18 H 2.691046 1.080957 0.000000 19 O 2.107475 2.260049 3.260091 0.000000 20 O 3.253960 1.390758 2.108832 2.290527 0.000000 21 C 3.168367 2.245792 3.170265 1.422998 1.418945 22 H 3.594107 2.880690 3.595620 2.077552 2.073496 23 H 4.041894 3.079975 4.043367 2.064156 2.061553 21 22 23 21 C 0.000000 22 H 1.104327 0.000000 23 H 1.093859 1.805781 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 -0.821561 -0.723101 1.460477 2 6 0 -1.119949 -1.369239 0.275689 3 6 0 -1.083354 1.362712 0.299815 4 6 0 -0.806511 0.688087 1.475814 5 1 0 -0.384959 -1.276473 2.288239 6 1 0 -0.359792 1.214382 2.315536 7 6 0 -2.087389 -0.760800 -0.717660 8 1 0 -1.882107 -1.141509 -1.727273 9 1 0 -3.097561 -1.117879 -0.473759 10 6 0 -2.075855 0.797024 -0.695484 11 1 0 -1.879886 1.202068 -1.697417 12 1 0 -3.075605 1.162835 -0.424238 13 1 0 -0.938458 2.441476 0.265119 14 1 0 -0.986055 -2.448037 0.213008 15 6 0 0.753763 0.698802 -0.882824 16 1 0 0.452180 1.357793 -1.685812 17 6 0 0.756713 -0.684232 -0.901915 18 1 0 0.439808 -1.333146 -1.706247 19 8 0 1.804965 1.143384 -0.084108 20 8 0 1.796252 -1.147053 -0.102313 21 6 0 2.580616 -0.009818 0.221531 22 1 0 3.507919 -0.009740 -0.378175 23 1 0 2.815942 -0.019034 1.289736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9501454 0.9990591 0.9279446 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 649.0648828038 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\endo\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005435 -0.000398 0.001871 Ang= -0.66 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=164757679. 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) = -500.490554830 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 0.000010297 0.000036556 0.000084464 2 6 -0.000364894 -0.000007677 -0.000295943 3 6 0.000442755 -0.000129232 0.000342568 4 6 -0.000082184 -0.000031848 -0.000191817 5 1 0.000025792 -0.000013220 0.000002824 6 1 -0.000052445 -0.000004790 -0.000021032 7 6 0.000145620 -0.000105988 0.000044035 8 1 0.000013087 -0.000036598 -0.000027407 9 1 -0.000004571 -0.000035684 0.000032563 10 6 -0.000210549 0.000162527 -0.000126720 11 1 0.000035568 0.000004692 0.000002051 12 1 0.000026798 0.000085527 0.000059428 13 1 -0.000160780 0.000025346 -0.000099148 14 1 0.000202321 0.000024043 0.000108522 15 6 -0.000273008 -0.000134659 -0.000776028 16 1 0.000098394 -0.000075690 0.000076172 17 6 0.000652214 -0.000085906 0.000548462 18 1 -0.000299358 -0.000042078 -0.000134710 19 8 -0.000446338 0.001090246 0.000423933 20 8 0.000395994 0.001015520 -0.000088766 21 6 -0.000193452 -0.001556926 0.000102199 22 1 0.000117104 -0.000227594 -0.000091972 23 1 -0.000078365 0.000043433 0.000026323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001556926 RMS 0.000334354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001057984 RMS 0.000136845 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 5 7 8 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03871 -0.00013 0.00066 0.00349 0.00529 Eigenvalues --- 0.01341 0.01446 0.01495 0.01610 0.02309 Eigenvalues --- 0.02413 0.02542 0.02824 0.03183 0.03541 Eigenvalues --- 0.03641 0.04083 0.04359 0.04708 0.05186 Eigenvalues --- 0.05200 0.05474 0.07193 0.07233 0.07513 Eigenvalues --- 0.07545 0.07946 0.08545 0.09218 0.09601 Eigenvalues --- 0.10068 0.10266 0.10663 0.11153 0.11808 Eigenvalues --- 0.11870 0.12703 0.14573 0.18636 0.18994 Eigenvalues --- 0.23861 0.25500 0.25860 0.25894 0.28661 Eigenvalues --- 0.29590 0.29899 0.30415 0.31517 0.31913 Eigenvalues --- 0.31983 0.32751 0.33975 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37473 0.38798 0.39126 Eigenvalues --- 0.41552 0.41626 0.43869 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 0.56364 0.55953 -0.17584 0.17250 0.15294 D72 R18 D1 D29 D35 1 -0.15209 -0.12371 0.11863 -0.11755 0.11243 RFO step: Lambda0=4.678370074D-08 Lambda=-1.90808485D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06197589 RMS(Int)= 0.00856410 Iteration 2 RMS(Cart)= 0.01189625 RMS(Int)= 0.00163041 Iteration 3 RMS(Cart)= 0.00018552 RMS(Int)= 0.00162211 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00162211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61183 0.00002 0.00000 0.00042 0.00032 2.61214 R2 2.66707 0.00000 0.00000 -0.00049 -0.00074 2.66633 R3 2.05453 -0.00001 0.00000 -0.00054 -0.00054 2.05399 R4 2.86147 0.00006 0.00000 0.00017 0.00052 2.86199 R5 2.05769 -0.00001 0.00000 -0.00005 -0.00005 2.05764 R6 4.38231 -0.00005 0.00000 -0.04733 -0.04743 4.33488 R7 2.61489 -0.00014 0.00000 -0.00102 -0.00116 2.61373 R8 2.86322 0.00001 0.00000 -0.00007 0.00027 2.86349 R9 2.05792 0.00000 0.00000 0.00011 0.00011 2.05803 R10 4.31520 0.00004 0.00000 0.02806 0.02779 4.34299 R11 2.05423 0.00001 0.00000 -0.00046 -0.00046 2.05377 R12 2.07560 0.00001 0.00000 -0.00073 -0.00073 2.07488 R13 2.07650 -0.00001 0.00000 0.00006 0.00006 2.07656 R14 2.94424 -0.00013 0.00000 -0.00067 0.00021 2.94445 R15 2.07555 -0.00001 0.00000 0.00060 0.00060 2.07614 R16 2.07603 0.00001 0.00000 -0.00021 -0.00021 2.07582 R17 2.04406 0.00002 0.00000 0.00039 0.00039 2.04445 R18 2.61381 0.00000 0.00000 0.00365 0.00323 2.61704 R19 2.63251 0.00011 0.00000 0.00304 0.00299 2.63550 R20 2.04271 -0.00002 0.00000 0.00138 0.00138 2.04410 R21 2.62815 0.00022 0.00000 0.00830 0.00848 2.63663 R22 2.68908 -0.00095 0.00000 0.00543 0.00505 2.69412 R23 2.68142 0.00106 0.00000 -0.01623 -0.01619 2.66523 R24 2.08688 -0.00004 0.00000 0.00379 0.00379 2.09067 R25 2.06709 0.00004 0.00000 -0.00450 -0.00450 2.06259 A1 2.07038 -0.00003 0.00000 -0.00200 -0.00185 2.06853 A2 2.09602 0.00001 0.00000 0.00177 0.00169 2.09772 A3 2.09021 0.00002 0.00000 -0.00096 -0.00107 2.08913 A4 2.10882 -0.00004 0.00000 -0.00655 -0.00699 2.10183 A5 2.07826 0.00000 0.00000 -0.00060 -0.00083 2.07744 A6 1.69360 -0.00008 0.00000 0.00409 0.00452 1.69812 A7 2.02516 0.00000 0.00000 0.00203 0.00263 2.02779 A8 1.63606 0.00008 0.00000 0.01773 0.01719 1.65325 A9 1.73545 0.00008 0.00000 -0.00919 -0.00909 1.72636 A10 2.10286 -0.00001 0.00000 0.00927 0.00876 2.11162 A11 2.07534 0.00000 0.00000 0.00068 0.00045 2.07579 A12 1.70868 -0.00008 0.00000 -0.01697 -0.01659 1.69209 A13 2.02203 0.00005 0.00000 -0.00201 -0.00145 2.02058 A14 1.64912 0.00004 0.00000 -0.01159 -0.01214 1.63698 A15 1.73601 -0.00005 0.00000 0.01074 0.01095 1.74696 A16 2.06703 0.00005 0.00000 0.00282 0.00293 2.06996 A17 2.09078 -0.00002 0.00000 -0.00073 -0.00082 2.08996 A18 2.09749 -0.00003 0.00000 -0.00178 -0.00183 2.09566 A19 1.92231 0.00003 0.00000 0.00223 0.00247 1.92478 A20 1.88721 0.00001 0.00000 -0.00430 -0.00408 1.88314 A21 1.96893 0.00000 0.00000 0.00068 -0.00006 1.96887 A22 1.83714 0.00001 0.00000 0.00260 0.00249 1.83964 A23 1.93721 -0.00002 0.00000 -0.00110 -0.00081 1.93640 A24 1.90558 -0.00002 0.00000 -0.00012 0.00003 1.90561 A25 1.96872 0.00004 0.00000 0.00054 -0.00024 1.96848 A26 1.92269 0.00003 0.00000 -0.00468 -0.00443 1.91826 A27 1.88558 -0.00002 0.00000 0.00495 0.00517 1.89075 A28 1.93592 -0.00003 0.00000 -0.00055 -0.00029 1.93563 A29 1.90680 -0.00006 0.00000 0.00187 0.00206 1.90886 A30 1.83880 0.00002 0.00000 -0.00206 -0.00217 1.83663 A31 1.55383 -0.00003 0.00000 -0.01241 -0.01252 1.54131 A32 1.87505 -0.00002 0.00000 -0.00742 -0.00731 1.86773 A33 1.78990 -0.00004 0.00000 -0.00692 -0.00521 1.78469 A34 2.21370 0.00008 0.00000 0.00463 0.00496 2.21867 A35 2.02817 0.00004 0.00000 0.01517 0.01671 2.04488 A36 1.90224 -0.00007 0.00000 -0.00396 -0.00689 1.89536 A37 1.86150 0.00002 0.00000 0.00837 0.00807 1.86957 A38 1.53407 0.00010 0.00000 0.01346 0.01342 1.54749 A39 1.78711 0.00005 0.00000 -0.02733 -0.02505 1.76206 A40 2.22673 -0.00008 0.00000 -0.00138 -0.00087 2.22586 A41 1.90330 0.00002 0.00000 -0.00913 -0.01192 1.89138 A42 2.03439 -0.00003 0.00000 0.01228 0.01380 2.04819 A43 1.85025 0.00036 0.00000 -0.02943 -0.04021 1.81005 A44 1.85218 -0.00026 0.00000 -0.02317 -0.03367 1.81851 A45 1.87463 -0.00006 0.00000 -0.01053 -0.01952 1.85511 A46 1.91879 -0.00027 0.00000 0.00133 0.00336 1.92215 A47 1.91117 0.00012 0.00000 -0.00532 -0.00295 1.90822 A48 1.91802 0.00019 0.00000 0.00098 0.00295 1.92097 A49 1.91245 -0.00002 0.00000 0.00428 0.00663 1.91908 A50 1.92801 0.00004 0.00000 0.00872 0.00857 1.93658 D1 -0.57316 -0.00002 0.00000 -0.00998 -0.00989 -0.58305 D2 2.97972 0.00007 0.00000 0.00365 0.00350 2.98322 D3 1.14838 0.00002 0.00000 0.01215 0.01169 1.16007 D4 2.81459 -0.00003 0.00000 -0.00443 -0.00421 2.81038 D5 0.08428 0.00006 0.00000 0.00921 0.00919 0.09347 D6 -1.74705 0.00002 0.00000 0.01771 0.01737 -1.72968 D7 -0.00705 0.00005 0.00000 -0.00611 -0.00612 -0.01317 D8 -2.89770 0.00003 0.00000 -0.00721 -0.00708 -2.90477 D9 2.88923 0.00005 0.00000 -0.01125 -0.01138 2.87785 D10 -0.00142 0.00004 0.00000 -0.01235 -0.01233 -0.01375 D11 2.71275 0.00000 0.00000 0.05113 0.05104 2.76379 D12 -1.57161 0.00003 0.00000 0.05302 0.05304 -1.51857 D13 0.53760 0.00001 0.00000 0.05036 0.05025 0.58785 D14 -0.82823 -0.00009 0.00000 0.03738 0.03731 -0.79093 D15 1.17059 -0.00006 0.00000 0.03927 0.03931 1.20990 D16 -3.00339 -0.00008 0.00000 0.03660 0.03653 -2.96686 D17 0.95898 0.00004 0.00000 0.03650 0.03643 0.99541 D18 2.95780 0.00008 0.00000 0.03839 0.03844 2.99624 D19 -1.21618 0.00006 0.00000 0.03573 0.03565 -1.18052 D20 -0.99975 -0.00005 0.00000 0.02232 0.02289 -0.97686 D21 3.03616 0.00000 0.00000 0.01740 0.01724 3.05340 D22 0.99852 0.00000 0.00000 0.00363 0.00201 1.00053 D23 1.12434 -0.00009 0.00000 0.01956 0.01982 1.14415 D24 -1.12293 -0.00004 0.00000 0.01464 0.01416 -1.10877 D25 3.12261 -0.00004 0.00000 0.00087 -0.00106 3.12155 D26 -3.11375 -0.00005 0.00000 0.02409 0.02478 -3.08897 D27 0.92217 0.00000 0.00000 0.01917 0.01913 0.94130 D28 -1.11547 0.00000 0.00000 0.00541 0.00390 -1.11157 D29 0.59174 -0.00007 0.00000 -0.01702 -0.01715 0.57459 D30 -2.80179 -0.00005 0.00000 -0.01576 -0.01604 -2.81783 D31 -2.99363 0.00004 0.00000 0.00250 0.00266 -2.99097 D32 -0.10398 0.00006 0.00000 0.00376 0.00378 -0.10020 D33 -1.15328 -0.00007 0.00000 0.00501 0.00558 -1.14770 D34 1.73637 -0.00005 0.00000 0.00627 0.00670 1.74306 D35 -0.56614 0.00006 0.00000 0.05712 0.05723 -0.50891 D36 -2.73975 0.00004 0.00000 0.06101 0.06116 -2.67860 D37 1.54334 0.00000 0.00000 0.06319 0.06323 1.60657 D38 3.00632 -0.00004 0.00000 0.03763 0.03765 3.04397 D39 0.83271 -0.00006 0.00000 0.04152 0.04158 0.87429 D40 -1.16738 -0.00009 0.00000 0.04370 0.04365 -1.12373 D41 1.21233 -0.00001 0.00000 0.03186 0.03181 1.24414 D42 -0.96128 -0.00003 0.00000 0.03576 0.03574 -0.92554 D43 -2.96137 -0.00007 0.00000 0.03793 0.03781 -2.92356 D44 -3.04816 0.00006 0.00000 0.02559 0.02562 -3.02254 D45 0.99147 -0.00001 0.00000 0.02714 0.02663 1.01809 D46 -1.01206 0.00009 0.00000 0.03757 0.03940 -0.97267 D47 1.11194 0.00008 0.00000 0.02156 0.02182 1.13376 D48 -1.13162 0.00001 0.00000 0.02311 0.02283 -1.10879 D49 -3.13515 0.00011 0.00000 0.03354 0.03560 -3.09955 D50 -0.93295 0.00002 0.00000 0.02440 0.02425 -0.90870 D51 3.10667 -0.00005 0.00000 0.02594 0.02526 3.13194 D52 1.10315 0.00005 0.00000 0.03638 0.03803 1.14117 D53 0.01577 -0.00003 0.00000 -0.06831 -0.06830 -0.05253 D54 2.18212 0.00002 0.00000 -0.07450 -0.07454 2.10759 D55 -2.08157 0.00000 0.00000 -0.07620 -0.07612 -2.15768 D56 -2.15122 -0.00005 0.00000 -0.07092 -0.07089 -2.22210 D57 0.01513 0.00000 0.00000 -0.07711 -0.07712 -0.06199 D58 2.03463 -0.00001 0.00000 -0.07881 -0.07870 1.95593 D59 2.11447 -0.00004 0.00000 -0.07339 -0.07347 2.04100 D60 -2.00236 0.00001 0.00000 -0.07957 -0.07970 -2.08206 D61 0.01714 -0.00001 0.00000 -0.08128 -0.08128 -0.06415 D62 0.00513 0.00004 0.00000 -0.02929 -0.02934 -0.02420 D63 1.75883 0.00016 0.00000 -0.00487 -0.00490 1.75393 D64 -1.91292 -0.00003 0.00000 0.00212 0.00078 -1.91214 D65 -1.78030 0.00007 0.00000 -0.00870 -0.00883 -1.78913 D66 -0.02660 0.00018 0.00000 0.01572 0.01560 -0.01100 D67 2.58484 -0.00001 0.00000 0.02271 0.02128 2.60612 D68 1.93243 -0.00005 0.00000 -0.04271 -0.04193 1.89049 D69 -2.59706 0.00007 0.00000 -0.01829 -0.01750 -2.61456 D70 0.01437 -0.00012 0.00000 -0.01130 -0.01182 0.00256 D71 2.13657 0.00012 0.00000 0.14195 0.13967 2.27624 D72 -2.48547 0.00007 0.00000 0.12823 0.12694 -2.35853 D73 0.15293 0.00019 0.00000 0.15516 0.15298 0.30590 D74 -2.14365 0.00010 0.00000 -0.13260 -0.13121 -2.27486 D75 -0.17619 0.00016 0.00000 -0.13942 -0.13786 -0.31405 D76 2.50086 -0.00003 0.00000 -0.13705 -0.13683 2.36403 D77 -0.26029 -0.00008 0.00000 -0.24208 -0.24152 -0.50181 D78 1.82615 -0.00004 0.00000 -0.24642 -0.24761 1.57854 D79 -2.33578 -0.00009 0.00000 -0.23817 -0.23671 -2.57250 D80 0.26909 -0.00005 0.00000 0.23617 0.23575 0.50484 D81 -1.81785 0.00020 0.00000 0.24028 0.24156 -1.57628 D82 2.34376 0.00005 0.00000 0.22608 0.22461 2.56837 Item Value Threshold Converged? Maximum Force 0.001058 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.427159 0.001800 NO RMS Displacement 0.070688 0.001200 NO Predicted change in Energy=-1.372939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812255 0.704725 1.538401 2 6 0 1.110602 1.365900 0.361731 3 6 0 1.133474 -1.367049 0.365039 4 6 0 0.832088 -0.706092 1.542045 5 1 0 0.346564 1.238865 2.362558 6 1 0 0.393204 -1.249390 2.374725 7 6 0 2.116931 0.785760 -0.610098 8 1 0 1.956974 1.198150 -1.615038 9 1 0 3.115543 1.131128 -0.308426 10 6 0 2.100772 -0.772038 -0.638159 11 1 0 1.870090 -1.143568 -1.646017 12 1 0 3.107242 -1.150911 -0.414274 13 1 0 1.012613 -2.448539 0.322246 14 1 0 0.954101 2.442008 0.306034 15 6 0 -0.728539 -0.706907 -0.809227 16 1 0 -0.424168 -1.374191 -1.604558 17 6 0 -0.723328 0.677773 -0.832109 18 1 0 -0.406955 1.322284 -1.641161 19 8 0 -1.767005 -1.134137 0.017880 20 8 0 -1.758185 1.134897 -0.015523 21 6 0 -2.602949 0.015121 0.131618 22 1 0 -3.368499 0.009667 -0.667057 23 1 0 -3.068629 0.026961 1.118695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382286 0.000000 3 C 2.402542 2.733047 0.000000 4 C 1.410961 2.400804 1.383127 0.000000 5 H 1.086926 2.145508 3.376403 2.166064 0.000000 6 H 2.166474 3.377358 2.144920 1.086807 2.488722 7 C 2.514914 1.514500 2.559818 2.916875 3.489439 8 H 3.390874 2.156872 3.343517 3.854695 4.291427 9 H 2.982905 2.126973 3.259302 3.466091 3.848767 10 C 2.928910 2.559490 1.515292 2.523330 4.015629 11 H 3.830890 3.302317 2.153345 3.381209 4.905690 12 H 3.538826 3.305010 2.133027 3.033376 4.587283 13 H 3.385595 3.815902 1.089063 2.134625 4.266550 14 H 2.134713 1.088854 3.813735 3.384249 2.458851 15 C 3.142945 3.008340 2.298213 2.822063 3.873254 16 H 3.965958 3.705389 2.511098 3.453353 4.812494 17 C 2.824546 2.293920 3.010345 3.157691 3.415464 18 H 3.460847 2.513256 3.691920 3.972699 4.074864 19 O 3.513684 3.827406 2.930451 3.043286 3.949155 20 O 3.034286 2.902693 3.842688 3.539036 3.177429 21 C 3.757420 3.958284 3.990706 3.782715 3.895417 22 H 4.777640 4.791671 4.819577 4.799727 4.948857 23 H 3.961915 4.453282 4.490983 3.991514 3.831377 6 7 8 9 10 6 H 0.000000 7 C 4.002779 0.000000 8 H 4.934981 1.097978 0.000000 9 H 4.503032 1.098868 1.747573 0.000000 10 C 3.495872 1.558135 2.203772 2.181863 0.000000 11 H 4.284713 2.203716 2.343534 2.917970 1.098648 12 H 3.892842 2.183978 2.878027 2.284508 1.098477 13 H 2.456481 3.542524 4.235945 4.199296 2.217459 14 H 4.268549 2.221402 2.498690 2.601499 3.540684 15 C 3.419086 3.219380 3.389772 4.290238 2.835226 16 H 4.064279 3.480161 3.505265 4.526162 2.769808 17 C 3.904406 2.850968 2.840385 3.900860 3.180426 18 H 4.835401 2.778659 2.367330 3.771036 3.417731 19 O 3.199141 4.377821 4.687643 5.392326 3.939695 20 O 4.003322 3.935980 4.045350 4.882524 4.349210 21 C 3.950627 4.839555 5.024267 5.842967 4.830855 22 H 4.998807 5.540352 5.538214 6.590075 5.524927 23 H 3.897559 5.518563 5.839663 6.442037 5.517938 11 12 13 14 15 11 H 0.000000 12 H 1.745792 0.000000 13 H 2.512425 2.571725 0.000000 14 H 4.184004 4.250168 4.890924 0.000000 15 C 2.764736 3.881539 2.710190 3.740421 0.000000 16 H 2.306193 3.733294 2.632706 4.484792 1.081879 17 C 3.271933 4.265201 3.757640 2.687315 1.384879 18 H 3.356394 4.468951 4.482103 2.626370 2.216561 19 O 3.999638 4.893396 3.089753 4.502917 1.394648 20 O 4.584135 5.390390 4.542293 3.027943 2.254413 21 C 4.950821 5.853538 4.379298 4.309618 2.218091 22 H 5.452625 6.583772 5.120121 5.054508 2.739174 23 H 5.779682 6.471380 4.839315 4.761851 3.119530 16 17 18 19 20 16 H 0.000000 17 C 2.212855 0.000000 18 H 2.696778 1.081689 0.000000 19 O 2.119704 2.257158 3.261312 0.000000 20 O 3.255788 1.395244 2.122177 2.269296 0.000000 21 C 3.113131 2.213787 3.110275 1.425669 1.410380 22 H 3.385713 2.733228 3.382689 2.083796 2.069721 23 H 4.046296 3.119236 4.047120 2.062563 2.056997 21 22 23 21 C 0.000000 22 H 1.106335 0.000000 23 H 1.091476 1.810838 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 -0.822863 -0.693617 1.467460 2 6 0 -1.095429 -1.365093 0.290369 3 6 0 -1.122074 1.367750 0.270192 4 6 0 -0.844684 0.717149 1.458811 5 1 0 -0.373934 -1.220111 2.305717 6 1 0 -0.424196 1.268084 2.295955 7 6 0 -2.081824 -0.794669 -0.707304 8 1 0 -1.900148 -1.215226 -1.705143 9 1 0 -3.086107 -1.139026 -0.423853 10 6 0 -2.067190 0.762862 -0.748129 11 1 0 -1.815808 1.126280 -1.753993 12 1 0 -3.078672 1.142055 -0.548706 13 1 0 -1.001806 2.449027 0.220855 14 1 0 -0.936328 -2.441389 0.247043 15 6 0 0.765185 0.700640 -0.858966 16 1 0 0.476751 1.360762 -1.666125 17 6 0 0.762337 -0.684190 -0.870298 18 1 0 0.463972 -1.335948 -1.680385 19 8 0 1.785395 1.136383 -0.013778 20 8 0 1.780361 -1.132861 -0.028261 21 6 0 2.620313 -0.010596 0.127224 22 1 0 3.402529 -0.010666 -0.655154 23 1 0 3.065086 -0.013443 1.123963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9677692 0.9986740 0.9261227 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 649.8019702659 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\endo\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.008811 0.001392 -0.003117 Ang= 1.08 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=164757679. 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) = -500.489873028 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 -0.000173335 0.000050929 0.000284018 2 6 -0.000426782 0.000052333 -0.000349219 3 6 0.000416030 0.000231083 0.000284347 4 6 0.000354400 -0.000191110 -0.000312582 5 1 0.000097168 -0.000006032 -0.000004309 6 1 -0.000132497 -0.000021292 -0.000034906 7 6 0.000261652 -0.000276733 0.000198304 8 1 -0.000083642 -0.000093505 -0.000008306 9 1 -0.000028726 -0.000003453 -0.000058838 10 6 -0.000621267 0.000192558 -0.000286213 11 1 0.000205747 -0.000024096 0.000001610 12 1 0.000043416 0.000195600 0.000299069 13 1 -0.000306818 0.000063534 -0.000111450 14 1 0.000443642 0.000042455 0.000103831 15 6 0.001782060 -0.000705926 -0.000684316 16 1 0.000010717 -0.000264042 0.000129236 17 6 0.003147687 -0.000375197 0.000999018 18 1 -0.000455941 0.000055012 -0.000089099 19 8 -0.004092155 0.001986901 -0.002550632 20 8 -0.001204953 0.004333911 -0.002122076 21 6 -0.000187068 -0.004632285 0.003249995 22 1 0.000724610 -0.000890232 0.000370743 23 1 0.000226055 0.000279586 0.000691773 ------------------------------------------------------------------- Cartesian Forces: Max 0.004632285 RMS 0.001226329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003510926 RMS 0.000534793 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 6 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03870 -0.00059 0.00346 0.00410 0.00531 Eigenvalues --- 0.01341 0.01447 0.01495 0.01610 0.02310 Eigenvalues --- 0.02411 0.02541 0.02826 0.03183 0.03540 Eigenvalues --- 0.03642 0.04083 0.04359 0.04710 0.05186 Eigenvalues --- 0.05201 0.05474 0.07190 0.07232 0.07513 Eigenvalues --- 0.07544 0.07942 0.08545 0.09216 0.09597 Eigenvalues --- 0.10048 0.10235 0.10664 0.11175 0.11807 Eigenvalues --- 0.11867 0.12603 0.14563 0.18583 0.18969 Eigenvalues --- 0.23421 0.25215 0.25514 0.25885 0.28653 Eigenvalues --- 0.28752 0.29885 0.30411 0.31513 0.31779 Eigenvalues --- 0.31913 0.32757 0.33978 0.35267 0.35272 Eigenvalues --- 0.35972 0.36063 0.37171 0.38796 0.39078 Eigenvalues --- 0.41451 0.41547 0.43865 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 -0.56271 -0.56078 0.17552 -0.17225 -0.15610 D72 R18 D1 D29 D13 1 0.15482 0.12327 -0.11831 0.11792 0.11296 RFO step: Lambda0=4.824511499D-06 Lambda=-1.58858087D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07928523 RMS(Int)= 0.00474220 Iteration 2 RMS(Cart)= 0.00600365 RMS(Int)= 0.00138113 Iteration 3 RMS(Cart)= 0.00001716 RMS(Int)= 0.00138107 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00138107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61214 0.00017 0.00000 0.00271 0.00282 2.61496 R2 2.66633 0.00015 0.00000 0.00250 0.00275 2.66908 R3 2.05399 -0.00005 0.00000 -0.00013 -0.00013 2.05386 R4 2.86199 0.00002 0.00000 0.00163 0.00176 2.86375 R5 2.05764 -0.00003 0.00000 -0.00034 -0.00034 2.05730 R6 4.33488 -0.00001 0.00000 -0.06885 -0.06899 4.26590 R7 2.61373 -0.00024 0.00000 -0.00330 -0.00317 2.61056 R8 2.86349 -0.00015 0.00000 -0.00366 -0.00353 2.85996 R9 2.05803 -0.00002 0.00000 -0.00008 -0.00008 2.05796 R10 4.34299 -0.00009 0.00000 0.09761 0.09741 4.44040 R11 2.05377 0.00004 0.00000 0.00088 0.00088 2.05465 R12 2.07488 -0.00002 0.00000 -0.00119 -0.00119 2.07368 R13 2.07656 -0.00004 0.00000 -0.00023 -0.00023 2.07633 R14 2.94445 -0.00022 0.00000 -0.00402 -0.00370 2.94075 R15 2.07614 -0.00004 0.00000 0.00096 0.00096 2.07710 R16 2.07582 0.00003 0.00000 0.00063 0.00063 2.07645 R17 2.04445 0.00007 0.00000 -0.00225 -0.00225 2.04220 R18 2.61704 0.00059 0.00000 -0.00288 -0.00367 2.61337 R19 2.63550 0.00136 0.00000 -0.01140 -0.01088 2.62462 R20 2.04410 -0.00003 0.00000 0.00079 0.00079 2.04489 R21 2.63663 0.00215 0.00000 0.00899 0.00836 2.64499 R22 2.69412 -0.00257 0.00000 -0.02064 -0.02020 2.67392 R23 2.66523 0.00351 0.00000 0.03383 0.03372 2.69896 R24 2.09067 -0.00076 0.00000 -0.00544 -0.00544 2.08523 R25 2.06259 0.00053 0.00000 0.00483 0.00483 2.06742 A1 2.06853 -0.00013 0.00000 -0.00688 -0.00733 2.06120 A2 2.09772 0.00005 0.00000 0.00578 0.00598 2.10370 A3 2.08913 0.00008 0.00000 0.00215 0.00238 2.09151 A4 2.10183 -0.00012 0.00000 -0.02078 -0.02237 2.07946 A5 2.07744 0.00007 0.00000 0.00254 0.00228 2.07971 A6 1.69812 -0.00005 0.00000 0.02345 0.02405 1.72218 A7 2.02779 0.00000 0.00000 -0.00074 -0.00009 2.02770 A8 1.65325 0.00000 0.00000 0.02996 0.02946 1.68270 A9 1.72636 0.00018 0.00000 -0.00820 -0.00790 1.71846 A10 2.11162 -0.00011 0.00000 0.01620 0.01448 2.12609 A11 2.07579 -0.00001 0.00000 0.00091 0.00074 2.07653 A12 1.69209 0.00008 0.00000 -0.02145 -0.02085 1.67124 A13 2.02058 0.00013 0.00000 0.00153 0.00225 2.02282 A14 1.63698 0.00004 0.00000 -0.03127 -0.03199 1.60499 A15 1.74696 -0.00017 0.00000 0.00814 0.00857 1.75553 A16 2.06996 0.00017 0.00000 0.00603 0.00561 2.07557 A17 2.08996 -0.00006 0.00000 -0.00152 -0.00132 2.08864 A18 2.09566 -0.00010 0.00000 -0.00531 -0.00509 2.09057 A19 1.92478 0.00003 0.00000 0.00718 0.00835 1.93312 A20 1.88314 -0.00004 0.00000 -0.00975 -0.00878 1.87436 A21 1.96887 0.00006 0.00000 0.00074 -0.00273 1.96614 A22 1.83964 0.00003 0.00000 0.00495 0.00444 1.84408 A23 1.93640 -0.00008 0.00000 -0.00209 -0.00110 1.93530 A24 1.90561 0.00000 0.00000 -0.00110 -0.00007 1.90554 A25 1.96848 0.00013 0.00000 -0.00283 -0.00609 1.96239 A26 1.91826 0.00005 0.00000 -0.00090 0.00014 1.91840 A27 1.89075 -0.00008 0.00000 0.00721 0.00819 1.89894 A28 1.93563 -0.00002 0.00000 0.00424 0.00501 1.94065 A29 1.90886 -0.00015 0.00000 -0.00393 -0.00274 1.90612 A30 1.83663 0.00007 0.00000 -0.00378 -0.00428 1.83235 A31 1.54131 0.00010 0.00000 -0.02584 -0.02516 1.51614 A32 1.86773 -0.00019 0.00000 -0.02168 -0.02271 1.84503 A33 1.78469 0.00036 0.00000 0.02459 0.02616 1.81085 A34 2.21867 0.00016 0.00000 0.01701 0.01675 2.23542 A35 2.04488 -0.00003 0.00000 -0.00950 -0.00829 2.03658 A36 1.89536 -0.00023 0.00000 0.00634 0.00474 1.90009 A37 1.86957 0.00011 0.00000 0.01909 0.01792 1.88748 A38 1.54749 0.00020 0.00000 0.03966 0.04029 1.58778 A39 1.76206 0.00029 0.00000 -0.00918 -0.00660 1.75546 A40 2.22586 -0.00023 0.00000 -0.01893 -0.01920 2.20666 A41 1.89138 -0.00005 0.00000 0.01428 0.01144 1.90282 A42 2.04819 -0.00002 0.00000 -0.02436 -0.02364 2.02456 A43 1.81005 0.00150 0.00000 0.04771 0.04134 1.85139 A44 1.81851 -0.00042 0.00000 0.03124 0.02152 1.84003 A45 1.85511 0.00016 0.00000 0.02319 0.01687 1.87198 A46 1.92215 -0.00159 0.00000 -0.02033 -0.01839 1.90376 A47 1.90822 0.00078 0.00000 0.01410 0.01526 1.92348 A48 1.92097 0.00012 0.00000 -0.00592 -0.00439 1.91658 A49 1.91908 0.00014 0.00000 -0.00771 -0.00628 1.91280 A50 1.93658 0.00039 0.00000 -0.00228 -0.00238 1.93420 D1 -0.58305 0.00002 0.00000 -0.02555 -0.02489 -0.60794 D2 2.98322 0.00016 0.00000 0.02482 0.02491 3.00813 D3 1.16007 -0.00004 0.00000 0.01956 0.01886 1.17893 D4 2.81038 -0.00003 0.00000 -0.03050 -0.02981 2.78057 D5 0.09347 0.00011 0.00000 0.01988 0.01999 0.11346 D6 -1.72968 -0.00009 0.00000 0.01461 0.01394 -1.71574 D7 -0.01317 0.00001 0.00000 -0.01769 -0.01760 -0.03076 D8 -2.90477 0.00003 0.00000 -0.01335 -0.01330 -2.91807 D9 2.87785 0.00005 0.00000 -0.01222 -0.01216 2.86569 D10 -0.01375 0.00007 0.00000 -0.00789 -0.00787 -0.02162 D11 2.76379 -0.00002 0.00000 0.12229 0.12167 2.88546 D12 -1.51857 0.00001 0.00000 0.12653 0.12641 -1.39216 D13 0.58785 0.00001 0.00000 0.11898 0.11873 0.70658 D14 -0.79093 -0.00015 0.00000 0.07424 0.07409 -0.71684 D15 1.20990 -0.00012 0.00000 0.07848 0.07883 1.28872 D16 -2.96686 -0.00011 0.00000 0.07093 0.07115 -2.89572 D17 0.99541 0.00006 0.00000 0.08045 0.08058 1.07599 D18 2.99624 0.00009 0.00000 0.08469 0.08532 3.08156 D19 -1.18052 0.00009 0.00000 0.07714 0.07764 -1.10288 D20 -0.97686 -0.00006 0.00000 0.05893 0.05986 -0.91700 D21 3.05340 0.00008 0.00000 0.05999 0.05966 3.11306 D22 1.00053 0.00004 0.00000 0.07737 0.07590 1.07643 D23 1.14415 -0.00020 0.00000 0.04780 0.04818 1.19233 D24 -1.10877 -0.00005 0.00000 0.04886 0.04798 -1.06079 D25 3.12155 -0.00009 0.00000 0.06624 0.06422 -3.09742 D26 -3.08897 -0.00016 0.00000 0.05219 0.05317 -3.03580 D27 0.94130 -0.00002 0.00000 0.05325 0.05296 0.99426 D28 -1.11157 -0.00006 0.00000 0.07063 0.06920 -1.04237 D29 0.57459 -0.00003 0.00000 -0.02704 -0.02766 0.54693 D30 -2.81783 -0.00004 0.00000 -0.03083 -0.03141 -2.84924 D31 -2.99097 0.00005 0.00000 0.02321 0.02305 -2.96792 D32 -0.10020 0.00004 0.00000 0.01943 0.01931 -0.08090 D33 -1.14770 -0.00011 0.00000 0.02000 0.02069 -1.12701 D34 1.74306 -0.00012 0.00000 0.01622 0.01694 1.76001 D35 -0.50891 0.00003 0.00000 0.11900 0.11890 -0.39001 D36 -2.67860 -0.00008 0.00000 0.11621 0.11667 -2.56192 D37 1.60657 -0.00014 0.00000 0.11722 0.11718 1.72375 D38 3.04397 -0.00002 0.00000 0.07053 0.07012 3.11409 D39 0.87429 -0.00013 0.00000 0.06774 0.06789 0.94218 D40 -1.12373 -0.00019 0.00000 0.06875 0.06840 -1.05534 D41 1.24414 0.00013 0.00000 0.07709 0.07640 1.32054 D42 -0.92554 0.00002 0.00000 0.07430 0.07417 -0.85138 D43 -2.92356 -0.00004 0.00000 0.07531 0.07468 -2.84889 D44 -3.02254 0.00007 0.00000 0.06239 0.06252 -2.96003 D45 1.01809 -0.00010 0.00000 0.05821 0.05751 1.07560 D46 -0.97267 0.00008 0.00000 0.04867 0.04985 -0.92282 D47 1.13376 0.00016 0.00000 0.05495 0.05572 1.18948 D48 -1.10879 -0.00001 0.00000 0.05078 0.05071 -1.05807 D49 -3.09955 0.00017 0.00000 0.04123 0.04306 -3.05649 D50 -0.90870 0.00004 0.00000 0.05934 0.05950 -0.84920 D51 3.13194 -0.00013 0.00000 0.05516 0.05449 -3.09676 D52 1.14117 0.00005 0.00000 0.04562 0.04684 1.18801 D53 -0.05253 -0.00003 0.00000 -0.15297 -0.15283 -0.20536 D54 2.10759 0.00011 0.00000 -0.15303 -0.15336 1.95422 D55 -2.15768 0.00009 0.00000 -0.15751 -0.15732 -2.31500 D56 -2.22210 -0.00006 0.00000 -0.16139 -0.16094 -2.38305 D57 -0.06199 0.00009 0.00000 -0.16145 -0.16148 -0.22346 D58 1.95593 0.00007 0.00000 -0.16593 -0.16543 1.79050 D59 2.04100 -0.00004 0.00000 -0.16555 -0.16566 1.87534 D60 -2.08206 0.00010 0.00000 -0.16562 -0.16620 -2.24826 D61 -0.06415 0.00008 0.00000 -0.17010 -0.17015 -0.23430 D62 -0.02420 0.00009 0.00000 -0.06920 -0.06910 -0.09330 D63 1.75393 0.00034 0.00000 -0.00853 -0.00916 1.74477 D64 -1.91214 -0.00027 0.00000 -0.07353 -0.07492 -1.98707 D65 -1.78913 0.00005 0.00000 -0.02449 -0.02386 -1.81298 D66 -0.01100 0.00030 0.00000 0.03618 0.03608 0.02509 D67 2.60612 -0.00031 0.00000 -0.02882 -0.02968 2.57644 D68 1.89049 0.00030 0.00000 -0.04834 -0.04779 1.84270 D69 -2.61456 0.00055 0.00000 0.01233 0.01215 -2.60241 D70 0.00256 -0.00005 0.00000 -0.05267 -0.05361 -0.05106 D71 2.27624 -0.00058 0.00000 -0.08215 -0.08464 2.19160 D72 -2.35853 -0.00028 0.00000 -0.10132 -0.10212 -2.46065 D73 0.30590 -0.00043 0.00000 -0.07148 -0.07304 0.23287 D74 -2.27486 0.00117 0.00000 0.14166 0.14324 -2.13162 D75 -0.31405 0.00140 0.00000 0.16374 0.16421 -0.14984 D76 2.36403 0.00080 0.00000 0.10662 0.10621 2.47023 D77 -0.50181 0.00130 0.00000 0.17730 0.17758 -0.32423 D78 1.57854 0.00068 0.00000 0.17279 0.17206 1.75060 D79 -2.57250 0.00065 0.00000 0.16605 0.16705 -2.40545 D80 0.50484 -0.00168 0.00000 -0.21378 -0.21303 0.29180 D81 -1.57628 0.00005 0.00000 -0.19983 -0.19846 -1.77474 D82 2.56837 -0.00060 0.00000 -0.18791 -0.18849 2.37988 Item Value Threshold Converged? Maximum Force 0.003511 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.337179 0.001800 NO RMS Displacement 0.079213 0.001200 NO Predicted change in Energy=-1.284228D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746646 0.692303 1.521633 2 6 0 1.050284 1.353525 0.344588 3 6 0 1.172040 -1.376170 0.367948 4 6 0 0.829761 -0.717619 1.533093 5 1 0 0.239349 1.210646 2.331094 6 1 0 0.402696 -1.275211 2.363076 7 6 0 2.136336 0.798374 -0.554760 8 1 0 2.090656 1.259035 -1.549684 9 1 0 3.102502 1.104399 -0.130354 10 6 0 2.092532 -0.753656 -0.659489 11 1 0 1.799418 -1.075661 -1.668714 12 1 0 3.105574 -1.154466 -0.516376 13 1 0 1.078304 -2.460405 0.327714 14 1 0 0.872220 2.425424 0.277204 15 6 0 -0.739967 -0.732651 -0.836822 16 1 0 -0.433698 -1.445903 -1.588724 17 6 0 -0.694440 0.647998 -0.902044 18 1 0 -0.357611 1.240897 -1.742269 19 8 0 -1.792153 -1.108869 -0.011971 20 8 0 -1.763932 1.174898 -0.168809 21 6 0 -2.577834 0.052910 0.175482 22 1 0 -3.454285 0.007377 -0.493380 23 1 0 -2.890201 0.133243 1.220889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383780 0.000000 3 C 2.406352 2.732509 0.000000 4 C 1.412416 2.398085 1.381451 0.000000 5 H 1.086856 2.150404 3.378679 2.168779 0.000000 6 H 2.167357 3.376968 2.140705 1.087274 2.491423 7 C 2.500780 1.515430 2.551450 2.892145 3.478029 8 H 3.400080 2.163231 3.386071 3.873052 4.300014 9 H 2.906707 2.121139 3.182485 3.354423 3.777256 10 C 2.942703 2.556298 1.513425 2.530474 4.029436 11 H 3.796359 3.242766 2.152185 3.364519 4.864101 12 H 3.623338 3.354920 2.137694 3.093619 4.681569 13 H 3.387479 3.814070 1.089023 2.133545 4.265442 14 H 2.137308 1.088676 3.814478 3.384935 2.468740 15 C 3.130946 2.992133 2.349758 2.842669 3.843326 16 H 3.954676 3.711697 2.532158 3.445645 4.782805 17 C 2.820089 2.257415 3.032142 3.180879 3.411996 18 H 3.489040 2.519887 3.693493 3.996703 4.116985 19 O 3.470110 3.777561 3.000372 3.068344 3.872610 20 O 3.064881 2.866234 3.926320 3.633915 3.203736 21 C 3.643228 3.857906 4.017570 3.748137 3.731426 22 H 4.709269 4.775505 4.904994 4.794295 4.802962 23 H 3.691836 4.217157 4.416746 3.828780 3.491051 6 7 8 9 10 6 H 0.000000 7 C 3.977314 0.000000 8 H 4.957954 1.097347 0.000000 9 H 4.378206 1.098748 1.749927 0.000000 10 C 3.501923 1.556176 2.200768 2.179998 0.000000 11 H 4.271531 2.205995 2.355800 2.969384 1.099153 12 H 3.951123 2.180476 2.814741 2.291614 1.098810 13 H 2.450272 3.538055 4.287624 4.124928 2.217255 14 H 4.273876 2.222037 2.486478 2.623999 3.531728 15 C 3.440843 3.270584 3.533754 4.317223 2.838123 16 H 4.042947 3.565240 3.700078 4.597347 2.779303 17 C 3.945054 2.855961 2.923964 3.901355 3.129006 18 H 4.874702 2.797460 2.455897 3.819592 3.339739 19 O 3.238191 4.400594 4.800807 5.373102 3.954268 20 O 4.136152 3.937362 4.095332 4.867096 4.339631 21 C 3.928490 4.828289 5.121107 5.784927 4.812488 22 H 4.967964 5.646635 5.781764 6.657830 5.601244 23 H 3.759189 5.372281 5.809684 6.219444 5.399077 11 12 13 14 15 11 H 0.000000 12 H 1.743598 0.000000 13 H 2.534412 2.554954 0.000000 14 H 4.111434 4.293396 4.890435 0.000000 15 C 2.694101 3.881855 2.765392 3.716670 0.000000 16 H 2.265013 3.709625 2.643502 4.491579 1.080688 17 C 3.126997 4.223473 3.783794 2.646562 1.382938 18 H 3.166169 4.385684 4.477312 2.644591 2.204750 19 O 3.955412 4.923844 3.190856 4.435509 1.388890 20 O 4.473499 5.409143 4.641150 2.951616 2.265720 21 C 4.882117 5.851286 4.439287 4.188322 2.240450 22 H 5.491427 6.661993 5.225754 5.015914 2.834274 23 H 5.639484 6.373822 4.824293 4.505602 3.099589 16 17 18 19 20 16 H 0.000000 17 C 2.218995 0.000000 18 H 2.692259 1.082109 0.000000 19 O 2.108350 2.254726 3.251652 0.000000 20 O 3.264089 1.399668 2.111367 2.289320 0.000000 21 C 3.155341 2.249970 3.165197 1.414978 1.428226 22 H 3.526435 2.862542 3.559590 2.059233 2.079843 23 H 4.052411 3.097287 4.052310 2.066034 2.069973 21 22 23 21 C 0.000000 22 H 1.103456 0.000000 23 H 1.094030 1.809074 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 -0.762503 -0.613781 1.498629 2 6 0 -1.021185 -1.348625 0.354979 3 6 0 -1.189285 1.375005 0.212893 4 6 0 -0.869527 0.792600 1.424076 5 1 0 -0.269981 -1.074143 2.351123 6 1 0 -0.475810 1.405854 2.230967 7 6 0 -2.090186 -0.867478 -0.605366 8 1 0 -2.008319 -1.384987 -1.569551 9 1 0 -3.062846 -1.165735 -0.190368 10 6 0 -2.069414 0.676239 -0.800790 11 1 0 -1.752955 0.943623 -1.818876 12 1 0 -3.092713 1.066048 -0.709734 13 1 0 -1.112617 2.456534 0.110971 14 1 0 -0.823327 -2.419170 0.356282 15 6 0 0.766956 0.697013 -0.898326 16 1 0 0.470437 1.359004 -1.699407 17 6 0 0.746457 -0.685685 -0.882709 18 1 0 0.443812 -1.333120 -1.695233 19 8 0 1.788636 1.140453 -0.068540 20 8 0 1.803191 -1.148718 -0.090255 21 6 0 2.587984 0.006394 0.209157 22 1 0 3.482344 0.028613 -0.436785 23 1 0 2.871586 -0.006494 1.265711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9566649 0.9991891 0.9277881 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 649.2788309647 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\endo\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 0.022591 -0.001448 -0.006899 Ang= 2.71 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=164757679. 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) = -500.490149086 A.U. after 13 cycles NFock= 13 Conv=0.47D-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 -0.000130144 -0.000561776 -0.000034519 2 6 0.000818950 0.000461513 0.000051350 3 6 -0.000400592 -0.000395163 0.000036001 4 6 -0.000466299 0.000400355 0.000125180 5 1 -0.000022230 -0.000021085 0.000028401 6 1 0.000129312 0.000006141 0.000028266 7 6 -0.000059989 -0.000523932 -0.000460590 8 1 -0.000341767 -0.000174617 -0.000124973 9 1 0.000234970 -0.000181821 -0.000243550 10 6 0.000584357 0.000568557 -0.000023720 11 1 0.000240260 0.000051102 -0.000141889 12 1 0.000024930 0.000214046 0.000355062 13 1 -0.000048927 -0.000020941 0.000016310 14 1 -0.000119690 0.000014721 0.000207564 15 6 -0.000470289 0.000404942 0.000371738 16 1 0.000363183 0.000077446 0.000110676 17 6 -0.001836475 0.001425742 0.000142567 18 1 0.000300196 0.000189683 0.000276617 19 8 0.002189303 -0.003269893 0.001581397 20 8 -0.001120147 -0.004517685 0.000405117 21 6 0.000635787 0.004961730 -0.002797923 22 1 -0.001235694 0.001476900 0.000406012 23 1 0.000730993 -0.000585964 -0.000315093 ------------------------------------------------------------------- Cartesian Forces: Max 0.004961730 RMS 0.001126415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004004165 RMS 0.000541135 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 11 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03855 -0.00020 0.00328 0.00395 0.00485 Eigenvalues --- 0.01338 0.01450 0.01494 0.01614 0.02310 Eigenvalues --- 0.02418 0.02536 0.02831 0.03186 0.03545 Eigenvalues --- 0.03626 0.04081 0.04359 0.04700 0.05185 Eigenvalues --- 0.05198 0.05474 0.07184 0.07208 0.07509 Eigenvalues --- 0.07542 0.07949 0.08544 0.09198 0.09614 Eigenvalues --- 0.10168 0.10270 0.10674 0.11230 0.11804 Eigenvalues --- 0.11865 0.12679 0.14544 0.18529 0.18978 Eigenvalues --- 0.24075 0.25474 0.25775 0.25793 0.28610 Eigenvalues --- 0.29489 0.29889 0.30408 0.31510 0.31909 Eigenvalues --- 0.31945 0.32762 0.33979 0.35271 0.35273 Eigenvalues --- 0.35972 0.36064 0.37455 0.38798 0.39123 Eigenvalues --- 0.41500 0.41579 0.43854 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D76 1 0.56478 0.55758 0.17411 -0.17371 0.15860 D72 R18 D29 D1 D35 1 -0.15245 -0.12311 -0.11880 0.11800 0.11461 RFO step: Lambda0=3.248592482D-06 Lambda=-8.31730428D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08503496 RMS(Int)= 0.00572506 Iteration 2 RMS(Cart)= 0.00583116 RMS(Int)= 0.00117003 Iteration 3 RMS(Cart)= 0.00003657 RMS(Int)= 0.00116950 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61496 0.00026 0.00000 -0.00596 -0.00529 2.60968 R2 2.66908 -0.00041 0.00000 -0.00092 0.00063 2.66971 R3 2.05386 0.00002 0.00000 0.00063 0.00063 2.05449 R4 2.86375 0.00043 0.00000 -0.00334 -0.00366 2.86009 R5 2.05730 0.00002 0.00000 0.00018 0.00018 2.05748 R6 4.26590 0.00034 0.00000 0.15402 0.15389 4.41978 R7 2.61056 0.00007 0.00000 0.00384 0.00465 2.61521 R8 2.85996 0.00061 0.00000 0.00198 0.00154 2.86150 R9 2.05796 0.00003 0.00000 -0.00008 -0.00008 2.05788 R10 4.44040 -0.00004 0.00000 -0.15167 -0.15186 4.28854 R11 2.05465 -0.00003 0.00000 -0.00038 -0.00038 2.05427 R12 2.07368 0.00005 0.00000 0.00168 0.00168 2.07536 R13 2.07633 0.00006 0.00000 0.00025 0.00025 2.07658 R14 2.94075 -0.00063 0.00000 0.00485 0.00387 2.94461 R15 2.07710 0.00005 0.00000 -0.00189 -0.00189 2.07521 R16 2.07645 -0.00001 0.00000 -0.00042 -0.00042 2.07603 R17 2.04220 -0.00003 0.00000 0.00203 0.00203 2.04424 R18 2.61337 0.00036 0.00000 -0.00145 -0.00256 2.61082 R19 2.62462 0.00006 0.00000 0.00921 0.00882 2.63344 R20 2.04489 -0.00002 0.00000 -0.00246 -0.00246 2.04243 R21 2.64499 -0.00164 0.00000 -0.01423 -0.01420 2.63079 R22 2.67392 0.00300 0.00000 0.00084 0.00112 2.67504 R23 2.69896 -0.00400 0.00000 -0.00253 -0.00194 2.69702 R24 2.08523 0.00068 0.00000 0.00076 0.00076 2.08599 R25 2.06742 -0.00055 0.00000 0.00057 0.00057 2.06799 A1 2.06120 0.00018 0.00000 0.00995 0.00878 2.06998 A2 2.10370 -0.00006 0.00000 -0.00685 -0.00630 2.09739 A3 2.09151 -0.00011 0.00000 -0.00152 -0.00091 2.09061 A4 2.07946 -0.00002 0.00000 0.02944 0.02635 2.10580 A5 2.07971 -0.00012 0.00000 0.00221 0.00272 2.08243 A6 1.72218 -0.00011 0.00000 -0.03960 -0.03919 1.68298 A7 2.02770 0.00018 0.00000 -0.00464 -0.00405 2.02365 A8 1.68270 0.00009 0.00000 -0.04240 -0.04235 1.64036 A9 1.71846 -0.00007 0.00000 0.02397 0.02444 1.74290 A10 2.12609 -0.00004 0.00000 -0.01947 -0.02282 2.10327 A11 2.07653 0.00001 0.00000 -0.00293 -0.00248 2.07405 A12 1.67124 -0.00008 0.00000 0.04406 0.04443 1.71567 A13 2.02282 0.00002 0.00000 0.00029 0.00101 2.02383 A14 1.60499 0.00007 0.00000 0.04407 0.04381 1.64880 A15 1.75553 0.00002 0.00000 -0.02927 -0.02864 1.72689 A16 2.07557 -0.00008 0.00000 -0.00659 -0.00761 2.06795 A17 2.08864 0.00006 0.00000 0.00043 0.00096 2.08960 A18 2.09057 0.00005 0.00000 0.00500 0.00549 2.09605 A19 1.93312 0.00007 0.00000 -0.01164 -0.00975 1.92337 A20 1.87436 0.00016 0.00000 0.00735 0.00889 1.88325 A21 1.96614 -0.00004 0.00000 0.01136 0.00578 1.97192 A22 1.84408 0.00006 0.00000 -0.00634 -0.00718 1.83690 A23 1.93530 0.00002 0.00000 0.00004 0.00142 1.93673 A24 1.90554 -0.00027 0.00000 -0.00154 0.00034 1.90588 A25 1.96239 0.00012 0.00000 0.01057 0.00489 1.96729 A26 1.91840 0.00001 0.00000 0.00334 0.00515 1.92355 A27 1.89894 0.00003 0.00000 -0.01361 -0.01187 1.88707 A28 1.94065 -0.00014 0.00000 -0.00596 -0.00457 1.93608 A29 1.90612 -0.00011 0.00000 -0.00185 0.00015 1.90628 A30 1.83235 0.00008 0.00000 0.00687 0.00600 1.83835 A31 1.51614 -0.00020 0.00000 0.04285 0.04466 1.56081 A32 1.84503 0.00017 0.00000 0.03857 0.03577 1.88079 A33 1.81085 -0.00016 0.00000 -0.02499 -0.02332 1.78753 A34 2.23542 -0.00006 0.00000 -0.02250 -0.02381 2.21161 A35 2.03658 0.00007 0.00000 -0.00981 -0.01006 2.02652 A36 1.90009 0.00008 0.00000 0.00031 -0.00034 1.89975 A37 1.88748 -0.00029 0.00000 -0.02820 -0.03125 1.85623 A38 1.58778 -0.00022 0.00000 -0.05746 -0.05580 1.53198 A39 1.75546 0.00026 0.00000 0.03411 0.03609 1.79155 A40 2.20666 0.00030 0.00000 0.02324 0.02182 2.22848 A41 1.90282 -0.00019 0.00000 0.00371 0.00325 1.90608 A42 2.02456 0.00007 0.00000 0.00700 0.00698 2.03154 A43 1.85139 -0.00154 0.00000 0.00880 0.00689 1.85828 A44 1.84003 0.00119 0.00000 0.00883 0.00793 1.84796 A45 1.87198 0.00024 0.00000 0.00186 0.00123 1.87321 A46 1.90376 0.00203 0.00000 0.00907 0.00938 1.91314 A47 1.92348 -0.00124 0.00000 -0.00330 -0.00333 1.92015 A48 1.91658 -0.00059 0.00000 0.00207 0.00239 1.91896 A49 1.91280 -0.00015 0.00000 -0.00504 -0.00510 1.90770 A50 1.93420 -0.00028 0.00000 -0.00436 -0.00437 1.92984 D1 -0.60794 0.00008 0.00000 0.03629 0.03739 -0.57055 D2 3.00813 -0.00008 0.00000 -0.02477 -0.02451 2.98362 D3 1.17893 0.00011 0.00000 -0.02940 -0.03007 1.14886 D4 2.78057 0.00006 0.00000 0.02927 0.03024 2.81081 D5 0.11346 -0.00009 0.00000 -0.03180 -0.03166 0.08180 D6 -1.71574 0.00009 0.00000 -0.03642 -0.03722 -1.75296 D7 -0.03076 0.00008 0.00000 0.01449 0.01450 -0.01626 D8 -2.91807 -0.00007 0.00000 0.01887 0.01875 -2.89932 D9 2.86569 0.00010 0.00000 0.02067 0.02083 2.88652 D10 -0.02162 -0.00004 0.00000 0.02505 0.02508 0.00346 D11 2.88546 -0.00021 0.00000 -0.15718 -0.15816 2.72730 D12 -1.39216 -0.00002 0.00000 -0.16666 -0.16683 -1.55899 D13 0.70658 -0.00027 0.00000 -0.15679 -0.15682 0.54976 D14 -0.71684 -0.00014 0.00000 -0.09643 -0.09681 -0.81365 D15 1.28872 0.00005 0.00000 -0.10590 -0.10547 1.18325 D16 -2.89572 -0.00020 0.00000 -0.09604 -0.09547 -2.99118 D17 1.07599 -0.00013 0.00000 -0.09267 -0.09209 0.98390 D18 3.08156 0.00006 0.00000 -0.10214 -0.10076 2.98080 D19 -1.10288 -0.00019 0.00000 -0.09228 -0.09076 -1.19364 D20 -0.91700 -0.00003 0.00000 -0.09570 -0.09417 -1.01117 D21 3.11306 -0.00017 0.00000 -0.08787 -0.08843 3.02462 D22 1.07643 -0.00022 0.00000 -0.08638 -0.08634 0.99009 D23 1.19233 -0.00005 0.00000 -0.08438 -0.08332 1.10902 D24 -1.06079 -0.00020 0.00000 -0.07655 -0.07758 -1.13837 D25 -3.09742 -0.00024 0.00000 -0.07506 -0.07549 3.11027 D26 -3.03580 0.00014 0.00000 -0.09388 -0.09263 -3.12843 D27 0.99426 0.00000 0.00000 -0.08605 -0.08690 0.90736 D28 -1.04237 -0.00005 0.00000 -0.08456 -0.08481 -1.12718 D29 0.54693 -0.00010 0.00000 0.04911 0.04799 0.59492 D30 -2.84924 0.00005 0.00000 0.04405 0.04305 -2.80619 D31 -2.96792 -0.00011 0.00000 -0.01948 -0.01974 -2.98766 D32 -0.08090 0.00004 0.00000 -0.02454 -0.02468 -0.10558 D33 -1.12701 -0.00013 0.00000 -0.02798 -0.02718 -1.15419 D34 1.76001 0.00002 0.00000 -0.03304 -0.03212 1.72789 D35 -0.39001 -0.00008 0.00000 -0.16484 -0.16469 -0.55470 D36 -2.56192 0.00000 0.00000 -0.16722 -0.16619 -2.72811 D37 1.72375 -0.00012 0.00000 -0.16969 -0.16951 1.55424 D38 3.11409 -0.00006 0.00000 -0.09775 -0.09831 3.01578 D39 0.94218 0.00001 0.00000 -0.10013 -0.09980 0.84237 D40 -1.05534 -0.00010 0.00000 -0.10260 -0.10312 -1.15846 D41 1.32054 -0.00013 0.00000 -0.08726 -0.08863 1.23190 D42 -0.85138 -0.00005 0.00000 -0.08964 -0.09013 -0.94151 D43 -2.84889 -0.00017 0.00000 -0.09211 -0.09345 -2.94234 D44 -2.96003 -0.00008 0.00000 -0.09766 -0.09699 -3.05701 D45 1.07560 0.00003 0.00000 -0.09361 -0.09485 0.98075 D46 -0.92282 -0.00006 0.00000 -0.09877 -0.09834 -1.02115 D47 1.18948 -0.00004 0.00000 -0.08878 -0.08801 1.10147 D48 -1.05807 0.00006 0.00000 -0.08473 -0.08587 -1.14394 D49 -3.05649 -0.00003 0.00000 -0.08988 -0.08936 3.13733 D50 -0.84920 -0.00008 0.00000 -0.09517 -0.09444 -0.94364 D51 -3.09676 0.00002 0.00000 -0.09112 -0.09231 3.09412 D52 1.18801 -0.00006 0.00000 -0.09628 -0.09580 1.09221 D53 -0.20536 0.00021 0.00000 0.20378 0.20389 -0.00147 D54 1.95422 0.00021 0.00000 0.21150 0.21083 2.16505 D55 -2.31500 0.00016 0.00000 0.21534 0.21560 -2.09940 D56 -2.38305 0.00013 0.00000 0.21055 0.21132 -2.17173 D57 -0.22346 0.00013 0.00000 0.21827 0.21825 -0.00521 D58 1.79050 0.00008 0.00000 0.22212 0.22303 2.01353 D59 1.87534 0.00020 0.00000 0.21914 0.21901 2.09435 D60 -2.24826 0.00021 0.00000 0.22686 0.22595 -2.02231 D61 -0.23430 0.00016 0.00000 0.23071 0.23072 -0.00358 D62 -0.09330 0.00011 0.00000 0.10962 0.10965 0.01635 D63 1.74477 -0.00027 0.00000 0.02019 0.01885 1.76362 D64 -1.98707 0.00004 0.00000 0.08189 0.08155 -1.90551 D65 -1.81298 0.00025 0.00000 0.02938 0.03076 -1.78223 D66 0.02509 -0.00013 0.00000 -0.06005 -0.06005 -0.03496 D67 2.57644 0.00018 0.00000 0.00165 0.00266 2.57910 D68 1.84270 0.00004 0.00000 0.09949 0.09982 1.94252 D69 -2.60241 -0.00034 0.00000 0.01006 0.00901 -2.59340 D70 -0.05106 -0.00003 0.00000 0.07176 0.07172 0.02066 D71 2.19160 0.00018 0.00000 -0.05734 -0.05976 2.13184 D72 -2.46065 -0.00011 0.00000 -0.02360 -0.02322 -2.48387 D73 0.23287 0.00002 0.00000 -0.08937 -0.08905 0.14382 D74 -2.13162 -0.00037 0.00000 -0.00989 -0.00775 -2.13937 D75 -0.14984 -0.00064 0.00000 -0.02442 -0.02484 -0.17468 D76 2.47023 -0.00027 0.00000 0.03640 0.03575 2.50599 D77 -0.32423 -0.00047 0.00000 0.07457 0.07410 -0.25014 D78 1.75060 0.00007 0.00000 0.08303 0.08284 1.83343 D79 -2.40545 0.00026 0.00000 0.08140 0.08136 -2.32409 D80 0.29180 0.00079 0.00000 -0.03085 -0.03044 0.26137 D81 -1.77474 -0.00146 0.00000 -0.04390 -0.04372 -1.81847 D82 2.37988 -0.00064 0.00000 -0.03655 -0.03655 2.34333 Item Value Threshold Converged? Maximum Force 0.004004 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.374811 0.001800 NO RMS Displacement 0.086657 0.001200 NO Predicted change in Energy=-8.273079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786158 0.723263 1.526717 2 6 0 1.127310 1.381143 0.361420 3 6 0 1.083661 -1.352433 0.352432 4 6 0 0.772888 -0.689424 1.526760 5 1 0 0.323453 1.267682 2.346165 6 1 0 0.297001 -1.223970 2.345000 7 6 0 2.129622 0.779017 -0.599557 8 1 0 1.973607 1.179209 -1.610312 9 1 0 3.130293 1.123449 -0.303654 10 6 0 2.105348 -0.778998 -0.606867 11 1 0 1.931803 -1.163866 -1.620622 12 1 0 3.095400 -1.157508 -0.318035 13 1 0 0.935446 -2.430138 0.302744 14 1 0 0.999218 2.460700 0.301660 15 6 0 -0.704834 -0.693195 -0.879177 16 1 0 -0.374555 -1.336872 -1.683422 17 6 0 -0.727696 0.688196 -0.883164 18 1 0 -0.395800 1.352193 -1.668717 19 8 0 -1.778101 -1.159028 -0.122145 20 8 0 -1.796763 1.130867 -0.109064 21 6 0 -2.575369 -0.029418 0.181481 22 1 0 -3.484932 -0.038908 -0.443909 23 1 0 -2.838962 -0.031541 1.243590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380981 0.000000 3 C 2.403325 2.733940 0.000000 4 C 1.412749 2.402266 1.383910 0.000000 5 H 1.087190 2.144359 3.379037 2.168797 0.000000 6 H 2.168081 3.377961 2.146081 1.087072 2.491793 7 C 2.515759 1.513493 2.558006 2.918607 3.489744 8 H 3.385096 2.155161 3.324692 3.843791 4.287720 9 H 3.000896 2.126186 3.278588 3.492031 3.862731 10 C 2.923907 2.561318 1.514241 2.517109 4.010542 11 H 3.844412 3.324570 2.155886 3.387357 4.922866 12 H 3.503285 3.283259 2.129463 3.002737 4.545679 13 H 3.385903 3.816559 1.088983 2.134181 4.268956 14 H 2.136550 1.088770 3.814406 3.387532 2.461696 15 C 3.165081 3.032938 2.269399 2.823510 3.912192 16 H 3.987030 3.718143 2.504264 3.470027 4.848556 17 C 2.846140 2.338849 2.995310 3.155523 3.445183 18 H 3.464589 2.538141 3.686306 3.968011 4.079675 19 O 3.582903 3.889437 2.907286 3.073591 4.049446 20 O 3.084381 2.972238 3.831006 3.548590 3.246874 21 C 3.698115 3.966345 3.894624 3.668271 3.843371 22 H 4.765132 4.892635 4.819912 4.736638 4.898519 23 H 3.713675 4.301768 4.233898 3.682181 3.592286 6 7 8 9 10 6 H 0.000000 7 C 4.005105 0.000000 8 H 4.922476 1.098235 0.000000 9 H 4.533573 1.098879 1.745962 0.000000 10 C 3.490220 1.558221 2.204276 2.182145 0.000000 11 H 4.289795 2.203747 2.343470 2.898722 1.098153 12 H 3.863575 2.182226 2.896316 2.281269 1.098589 13 H 2.456270 3.541028 4.214849 4.220551 2.218631 14 H 4.271433 2.217670 2.499458 2.587687 3.541834 15 C 3.417705 3.206203 3.348806 4.282478 2.824648 16 H 4.085574 3.452919 3.442365 4.498989 2.760455 17 C 3.889399 2.872794 2.840225 3.925475 3.202364 18 H 4.819389 2.801676 2.376431 3.788014 3.453294 19 O 3.224448 4.387965 4.664472 5.416177 3.931990 20 O 3.993938 3.972516 4.058543 4.930903 4.372855 21 C 3.789232 4.837409 5.036317 5.841150 4.805463 22 H 4.846173 5.675952 5.713138 6.718031 5.641410 23 H 3.531183 5.361064 5.724638 6.273752 5.331892 11 12 13 14 15 11 H 0.000000 12 H 1.746635 0.000000 13 H 2.509085 2.582703 0.000000 14 H 4.207417 4.227225 4.891254 0.000000 15 C 2.779051 3.869399 2.665414 3.774284 0.000000 16 H 2.313690 3.733235 2.618433 4.499928 1.081765 17 C 3.323689 4.282763 3.727791 2.743685 1.381586 18 H 3.427915 4.506819 4.468211 2.656548 2.214156 19 O 4.001104 4.877436 3.026481 4.582089 1.393556 20 O 4.631718 5.404960 4.507252 3.123245 2.261103 21 C 4.984891 5.803424 4.254878 4.358073 2.250443 22 H 5.656076 6.675918 5.080867 5.187631 2.889029 23 H 5.678561 6.238840 4.569969 4.672271 3.081951 16 17 18 19 20 16 H 0.000000 17 C 2.205906 0.000000 18 H 2.689189 1.080806 0.000000 19 O 2.106930 2.257152 3.257126 0.000000 20 O 3.254384 1.392154 2.108127 2.290009 0.000000 21 C 3.167156 2.249963 3.175312 1.415572 1.427202 22 H 3.591037 2.885130 3.602506 2.066754 2.080963 23 H 4.042844 3.081970 4.045403 2.064434 2.065682 21 22 23 21 C 0.000000 22 H 1.103860 0.000000 23 H 1.094331 1.806926 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 -0.830692 -0.760897 1.441501 2 6 0 -1.144679 -1.374583 0.244876 3 6 0 -1.061695 1.356806 0.328873 4 6 0 -0.797236 0.650647 1.489307 5 1 0 -0.401619 -1.339140 2.256065 6 1 0 -0.339524 1.150491 2.339238 7 6 0 -2.107798 -0.725721 -0.725710 8 1 0 -1.926051 -1.094620 -1.744043 9 1 0 -3.122039 -1.064370 -0.472397 10 6 0 -2.061037 0.831129 -0.680040 11 1 0 -1.850452 1.246598 -1.674514 12 1 0 -3.054109 1.215013 -0.409230 13 1 0 -0.896610 2.433166 0.319916 14 1 0 -1.030230 -2.453410 0.152925 15 6 0 0.754761 0.711313 -0.868624 16 1 0 0.458980 1.386215 -1.660605 17 6 0 0.757985 -0.669379 -0.918211 18 1 0 0.441310 -1.301875 -1.735405 19 8 0 1.810427 1.135356 -0.063792 20 8 0 1.795934 -1.153737 -0.126912 21 6 0 2.581600 -0.015763 0.226144 22 1 0 3.510281 0.000457 -0.370342 23 1 0 2.811918 -0.052798 1.295322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9512758 0.9976404 0.9263633 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 648.8641676121 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\endo\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998996 -0.042687 -0.000026 0.013606 Ang= -5.14 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=164757679. 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) = -500.490471575 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 0.000110639 -0.000810081 0.000249121 2 6 -0.000220917 -0.000137132 -0.000087418 3 6 0.000141523 -0.000228312 0.000487409 4 6 -0.000440819 0.000622883 0.000113282 5 1 -0.000138255 -0.000085515 -0.000031958 6 1 0.000063797 0.000010612 0.000050615 7 6 -0.000028042 -0.000071226 -0.000631595 8 1 -0.000125351 -0.000035143 -0.000087384 9 1 0.000084289 -0.000121783 -0.000060557 10 6 0.000503705 0.000452123 0.000013866 11 1 -0.000012824 -0.000047723 -0.000111663 12 1 0.000007661 0.000088456 0.000063288 13 1 0.000132735 -0.000029962 -0.000064264 14 1 -0.000118221 0.000023579 0.000273545 15 6 -0.001032257 -0.000177139 -0.000494019 16 1 0.000176712 -0.000150298 0.000144657 17 6 -0.000605442 0.001891657 0.000418132 18 1 0.000121289 -0.000028420 -0.000015988 19 8 0.001267522 -0.002656037 0.000986880 20 8 -0.000259451 -0.002379839 -0.000182708 21 6 0.000589377 0.003195393 -0.000928387 22 1 -0.000348247 0.000932382 0.000145050 23 1 0.000130576 -0.000258477 -0.000249903 ------------------------------------------------------------------- Cartesian Forces: Max 0.003195393 RMS 0.000725572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002304311 RMS 0.000365112 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 5 7 8 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03857 0.00060 0.00104 0.00360 0.00399 Eigenvalues --- 0.01338 0.01454 0.01488 0.01615 0.02310 Eigenvalues --- 0.02420 0.02531 0.02835 0.03185 0.03508 Eigenvalues --- 0.03623 0.04085 0.04359 0.04693 0.05188 Eigenvalues --- 0.05205 0.05478 0.07186 0.07198 0.07509 Eigenvalues --- 0.07543 0.07947 0.08546 0.09226 0.09624 Eigenvalues --- 0.10132 0.10292 0.10674 0.11295 0.11807 Eigenvalues --- 0.11871 0.12707 0.14575 0.18664 0.18996 Eigenvalues --- 0.24424 0.25495 0.25861 0.25899 0.28669 Eigenvalues --- 0.29656 0.29903 0.30416 0.31518 0.31913 Eigenvalues --- 0.32041 0.32750 0.33976 0.35272 0.35274 Eigenvalues --- 0.35973 0.36065 0.37509 0.38798 0.39134 Eigenvalues --- 0.41549 0.41634 0.43864 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D72 1 0.56331 0.55873 -0.17496 0.17390 -0.15414 D76 R18 D1 D29 D35 1 0.15215 -0.12325 0.11892 -0.11807 0.11342 RFO step: Lambda0=1.961948456D-07 Lambda=-2.29203715D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02360100 RMS(Int)= 0.00035794 Iteration 2 RMS(Cart)= 0.00044638 RMS(Int)= 0.00011893 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00011893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60968 0.00037 0.00000 0.00297 0.00298 2.61266 R2 2.66971 -0.00065 0.00000 -0.00222 -0.00221 2.66750 R3 2.05449 -0.00001 0.00000 -0.00023 -0.00023 2.05426 R4 2.86009 0.00039 0.00000 0.00197 0.00199 2.86208 R5 2.05748 0.00002 0.00000 0.00026 0.00026 2.05774 R6 4.41978 -0.00038 0.00000 -0.06847 -0.06849 4.35130 R7 2.61521 0.00015 0.00000 -0.00194 -0.00193 2.61328 R8 2.86150 0.00048 0.00000 0.00082 0.00086 2.86236 R9 2.05788 0.00001 0.00000 -0.00011 -0.00011 2.05777 R10 4.28854 0.00036 0.00000 0.05526 0.05521 4.34376 R11 2.05427 0.00001 0.00000 -0.00003 -0.00003 2.05424 R12 2.07536 0.00008 0.00000 0.00022 0.00022 2.07558 R13 2.07658 0.00002 0.00000 -0.00028 -0.00028 2.07630 R14 2.94461 -0.00027 0.00000 -0.00137 -0.00129 2.94332 R15 2.07521 0.00012 0.00000 0.00018 0.00018 2.07539 R16 2.07603 -0.00001 0.00000 0.00026 0.00026 2.07630 R17 2.04424 0.00004 0.00000 -0.00051 -0.00051 2.04373 R18 2.61082 0.00094 0.00000 0.00296 0.00289 2.61371 R19 2.63344 0.00026 0.00000 -0.00078 -0.00082 2.63262 R20 2.04243 0.00003 0.00000 0.00099 0.00099 2.04342 R21 2.63079 -0.00146 0.00000 0.00158 0.00164 2.63243 R22 2.67504 0.00213 0.00000 0.00734 0.00727 2.68231 R23 2.69702 -0.00230 0.00000 -0.01167 -0.01164 2.68538 R24 2.08599 0.00020 0.00000 0.00169 0.00169 2.08768 R25 2.06799 -0.00027 0.00000 -0.00170 -0.00170 2.06629 A1 2.06998 0.00010 0.00000 -0.00052 -0.00051 2.06947 A2 2.09739 0.00001 0.00000 -0.00087 -0.00089 2.09650 A3 2.09061 -0.00011 0.00000 -0.00046 -0.00049 2.09012 A4 2.10580 0.00006 0.00000 0.00127 0.00119 2.10699 A5 2.08243 -0.00008 0.00000 -0.00474 -0.00472 2.07772 A6 1.68298 0.00011 0.00000 0.01400 0.01402 1.69701 A7 2.02365 0.00004 0.00000 0.00025 0.00027 2.02393 A8 1.64036 0.00000 0.00000 0.00123 0.00118 1.64154 A9 1.74290 -0.00015 0.00000 -0.00747 -0.00745 1.73544 A10 2.10327 0.00007 0.00000 0.00141 0.00131 2.10458 A11 2.07405 -0.00002 0.00000 0.00243 0.00245 2.07650 A12 1.71567 -0.00002 0.00000 -0.01687 -0.01686 1.69881 A13 2.02383 -0.00003 0.00000 0.00034 0.00036 2.02419 A14 1.64880 -0.00006 0.00000 -0.00254 -0.00258 1.64622 A15 1.72689 0.00005 0.00000 0.01022 0.01025 1.73713 A16 2.06795 -0.00001 0.00000 0.00085 0.00087 2.06882 A17 2.08960 0.00000 0.00000 0.00043 0.00040 2.09001 A18 2.09605 0.00004 0.00000 0.00079 0.00077 2.09682 A19 1.92337 0.00002 0.00000 -0.00101 -0.00102 1.92235 A20 1.88325 0.00013 0.00000 0.00326 0.00326 1.88651 A21 1.97192 -0.00011 0.00000 -0.00233 -0.00233 1.96958 A22 1.83690 0.00002 0.00000 0.00112 0.00113 1.83803 A23 1.93673 0.00015 0.00000 -0.00002 -0.00002 1.93671 A24 1.90588 -0.00021 0.00000 -0.00067 -0.00067 1.90521 A25 1.96729 0.00002 0.00000 0.00198 0.00199 1.96928 A26 1.92355 -0.00004 0.00000 -0.00002 -0.00002 1.92352 A27 1.88707 0.00005 0.00000 -0.00193 -0.00193 1.88513 A28 1.93608 0.00002 0.00000 0.00028 0.00027 1.93635 A29 1.90628 -0.00008 0.00000 -0.00101 -0.00101 1.90526 A30 1.83835 0.00003 0.00000 0.00051 0.00051 1.83887 A31 1.56081 0.00002 0.00000 -0.01237 -0.01227 1.54853 A32 1.88079 -0.00018 0.00000 -0.01122 -0.01126 1.86954 A33 1.78753 -0.00012 0.00000 -0.00360 -0.00350 1.78403 A34 2.21161 0.00002 0.00000 0.00832 0.00817 2.21978 A35 2.02652 -0.00001 0.00000 0.00657 0.00656 2.03308 A36 1.89975 0.00013 0.00000 0.00118 0.00087 1.90062 A37 1.85623 -0.00009 0.00000 0.01165 0.01152 1.86775 A38 1.53198 0.00003 0.00000 0.01096 0.01104 1.54302 A39 1.79155 -0.00009 0.00000 -0.00896 -0.00869 1.78286 A40 2.22848 0.00013 0.00000 -0.00546 -0.00555 2.22293 A41 1.90608 -0.00005 0.00000 -0.00452 -0.00467 1.90140 A42 2.03154 -0.00001 0.00000 0.00225 0.00228 2.03381 A43 1.85828 -0.00139 0.00000 -0.01128 -0.01207 1.84620 A44 1.84796 0.00064 0.00000 -0.00260 -0.00323 1.84473 A45 1.87321 0.00057 0.00000 -0.00132 -0.00192 1.87129 A46 1.91314 0.00098 0.00000 0.00465 0.00483 1.91798 A47 1.92015 -0.00061 0.00000 -0.00724 -0.00712 1.91303 A48 1.91896 -0.00072 0.00000 -0.00011 0.00003 1.91900 A49 1.90770 -0.00008 0.00000 0.00365 0.00381 1.91150 A50 1.92984 -0.00011 0.00000 0.00030 0.00029 1.93013 D1 -0.57055 0.00007 0.00000 -0.00692 -0.00691 -0.57747 D2 2.98362 0.00002 0.00000 0.00192 0.00191 2.98553 D3 1.14886 0.00015 0.00000 0.00342 0.00342 1.15228 D4 2.81081 0.00008 0.00000 0.00182 0.00182 2.81263 D5 0.08180 0.00003 0.00000 0.01066 0.01064 0.09244 D6 -1.75296 0.00016 0.00000 0.01215 0.01215 -1.74081 D7 -0.01626 0.00006 0.00000 0.01524 0.01523 -0.00103 D8 -2.89932 -0.00006 0.00000 0.00623 0.00623 -2.89310 D9 2.88652 0.00007 0.00000 0.00648 0.00647 2.89299 D10 0.00346 -0.00005 0.00000 -0.00253 -0.00253 0.00092 D11 2.72730 -0.00007 0.00000 -0.00931 -0.00931 2.71799 D12 -1.55899 0.00004 0.00000 -0.00671 -0.00670 -1.56569 D13 0.54976 -0.00020 0.00000 -0.00677 -0.00678 0.54298 D14 -0.81365 -0.00005 0.00000 -0.01900 -0.01901 -0.83265 D15 1.18325 0.00006 0.00000 -0.01640 -0.01640 1.16685 D16 -2.99118 -0.00018 0.00000 -0.01647 -0.01648 -3.00766 D17 0.98390 -0.00021 0.00000 -0.02674 -0.02675 0.95715 D18 2.98080 -0.00010 0.00000 -0.02414 -0.02415 2.95665 D19 -1.19364 -0.00034 0.00000 -0.02421 -0.02422 -1.21786 D20 -1.01117 0.00015 0.00000 0.01401 0.01410 -0.99707 D21 3.02462 0.00002 0.00000 0.01384 0.01376 3.03838 D22 0.99009 0.00003 0.00000 0.00962 0.00953 0.99962 D23 1.10902 0.00023 0.00000 0.01763 0.01771 1.12673 D24 -1.13837 0.00009 0.00000 0.01746 0.01738 -1.12100 D25 3.11027 0.00010 0.00000 0.01324 0.01315 3.12342 D26 -3.12843 0.00024 0.00000 0.01691 0.01702 -3.11141 D27 0.90736 0.00011 0.00000 0.01675 0.01669 0.92405 D28 -1.12718 0.00012 0.00000 0.01252 0.01246 -1.11472 D29 0.59492 -0.00014 0.00000 -0.01141 -0.01143 0.58349 D30 -2.80619 -0.00002 0.00000 -0.00242 -0.00244 -2.80863 D31 -2.98766 -0.00011 0.00000 -0.00072 -0.00071 -2.98837 D32 -0.10558 0.00001 0.00000 0.00827 0.00827 -0.09730 D33 -1.15419 -0.00007 0.00000 0.00179 0.00181 -1.15238 D34 1.72789 0.00004 0.00000 0.01078 0.01080 1.73869 D35 -0.55470 0.00005 0.00000 -0.00238 -0.00237 -0.55707 D36 -2.72811 0.00003 0.00000 -0.00419 -0.00418 -2.73229 D37 1.55424 0.00000 0.00000 -0.00371 -0.00370 1.55054 D38 3.01578 0.00002 0.00000 -0.01327 -0.01328 3.00251 D39 0.84237 0.00000 0.00000 -0.01508 -0.01509 0.82729 D40 -1.15846 -0.00003 0.00000 -0.01461 -0.01461 -1.17307 D41 1.23190 0.00001 0.00000 -0.02356 -0.02357 1.20833 D42 -0.94151 -0.00001 0.00000 -0.02537 -0.02538 -0.96689 D43 -2.94234 -0.00005 0.00000 -0.02489 -0.02490 -2.96724 D44 -3.05701 0.00009 0.00000 0.01639 0.01645 -3.04057 D45 0.98075 0.00010 0.00000 0.01513 0.01506 0.99582 D46 -1.02115 0.00008 0.00000 0.01981 0.01997 -1.00119 D47 1.10147 0.00003 0.00000 0.01858 0.01860 1.12007 D48 -1.14394 0.00005 0.00000 0.01731 0.01721 -1.12673 D49 3.13733 0.00002 0.00000 0.02200 0.02212 -3.12374 D50 -0.94364 0.00007 0.00000 0.01706 0.01706 -0.92658 D51 3.09412 0.00009 0.00000 0.01579 0.01568 3.10980 D52 1.09221 0.00006 0.00000 0.02048 0.02058 1.11280 D53 -0.00147 0.00008 0.00000 0.00996 0.00996 0.00848 D54 2.16505 0.00006 0.00000 0.01163 0.01163 2.17668 D55 -2.09940 0.00007 0.00000 0.01181 0.01181 -2.08760 D56 -2.17173 0.00002 0.00000 0.01307 0.01307 -2.15866 D57 -0.00521 0.00000 0.00000 0.01474 0.01474 0.00953 D58 2.01353 0.00000 0.00000 0.01492 0.01492 2.02844 D59 2.09435 0.00003 0.00000 0.01212 0.01211 2.10647 D60 -2.02231 0.00001 0.00000 0.01378 0.01378 -2.00853 D61 -0.00358 0.00002 0.00000 0.01396 0.01396 0.01038 D62 0.01635 -0.00008 0.00000 -0.01559 -0.01561 0.00074 D63 1.76362 -0.00005 0.00000 0.00642 0.00633 1.76994 D64 -1.90551 0.00009 0.00000 -0.00890 -0.00905 -1.91456 D65 -1.78223 0.00003 0.00000 0.00629 0.00635 -1.77588 D66 -0.03496 0.00006 0.00000 0.02830 0.02828 -0.00668 D67 2.57910 0.00020 0.00000 0.01298 0.01291 2.59200 D68 1.94252 -0.00024 0.00000 -0.02461 -0.02463 1.91789 D69 -2.59340 -0.00021 0.00000 -0.00260 -0.00270 -2.59610 D70 0.02066 -0.00007 0.00000 -0.01792 -0.01807 0.00259 D71 2.13184 -0.00017 0.00000 0.03746 0.03719 2.16903 D72 -2.48387 -0.00020 0.00000 0.02321 0.02304 -2.46082 D73 0.14382 0.00004 0.00000 0.05133 0.05116 0.19497 D74 -2.13937 -0.00012 0.00000 -0.03126 -0.03118 -2.17054 D75 -0.17468 -0.00027 0.00000 -0.02409 -0.02407 -0.19875 D76 2.50599 -0.00010 0.00000 -0.03980 -0.03993 2.46605 D77 -0.25014 -0.00025 0.00000 -0.06636 -0.06633 -0.31647 D78 1.83343 -0.00024 0.00000 -0.06466 -0.06472 1.76871 D79 -2.32409 -0.00014 0.00000 -0.06594 -0.06583 -2.38992 D80 0.26137 0.00044 0.00000 0.05637 0.05645 0.31782 D81 -1.81847 -0.00067 0.00000 0.05162 0.05176 -1.76671 D82 2.34333 -0.00001 0.00000 0.04899 0.04893 2.39226 Item Value Threshold Converged? Maximum Force 0.002304 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.100557 0.001800 NO RMS Displacement 0.023630 0.001200 NO Predicted change in Energy=-1.204516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787533 0.706754 1.529447 2 6 0 1.109550 1.367638 0.358547 3 6 0 1.108127 -1.365763 0.358215 4 6 0 0.787321 -0.704827 1.529805 5 1 0 0.322036 1.246538 2.350219 6 1 0 0.320881 -1.243940 2.350463 7 6 0 2.113272 0.779271 -0.611103 8 1 0 1.935288 1.168852 -1.622501 9 1 0 3.111537 1.143268 -0.331493 10 6 0 2.117266 -0.778255 -0.606552 11 1 0 1.950928 -1.174228 -1.617335 12 1 0 3.114391 -1.135524 -0.314480 13 1 0 0.971351 -2.444841 0.306875 14 1 0 0.970887 2.446356 0.305053 15 6 0 -0.715946 -0.692180 -0.867626 16 1 0 -0.390675 -1.345697 -1.665589 17 6 0 -0.717795 0.690933 -0.868189 18 1 0 -0.389792 1.347292 -1.662471 19 8 0 -1.778314 -1.144485 -0.088151 20 8 0 -1.778994 1.142031 -0.086599 21 6 0 -2.580851 -0.002650 0.170491 22 1 0 -3.461634 -0.003385 -0.496371 23 1 0 -2.892174 -0.002740 1.218668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382559 0.000000 3 C 2.402060 2.733401 0.000000 4 C 1.411582 2.402246 1.382887 0.000000 5 H 1.087070 2.145134 3.377889 2.167347 0.000000 6 H 2.167266 3.377879 2.145612 1.087055 2.490478 7 C 2.518889 1.514548 2.559504 2.923043 3.492320 8 H 3.386097 2.155437 3.321401 3.842595 4.288487 9 H 3.009092 2.129424 3.283989 3.504549 3.870860 10 C 2.921632 2.559641 1.514695 2.517571 4.008133 11 H 3.846273 3.327628 2.156338 3.388039 4.924925 12 H 3.494041 3.276914 2.128526 3.000356 4.535646 13 H 3.385414 3.815333 1.088923 2.134731 4.268858 14 H 2.135175 1.088909 3.814958 3.385804 2.458308 15 C 3.156489 3.013102 2.298617 2.829779 3.897507 16 H 3.976051 3.702700 2.518450 3.465390 4.832634 17 C 2.831064 2.302608 3.011321 3.156564 3.427550 18 H 3.461896 2.516537 3.699676 3.973338 4.076583 19 O 3.553488 3.853577 2.929120 3.064892 4.009252 20 O 3.064005 2.931338 3.849981 3.551002 3.219213 21 C 3.700814 3.941080 3.937242 3.699374 3.839067 22 H 4.760636 4.848331 4.844492 4.759310 4.897095 23 H 3.760347 4.316427 4.312844 3.758779 3.629359 6 7 8 9 10 6 H 0.000000 7 C 4.009604 0.000000 8 H 4.920602 1.098352 0.000000 9 H 4.547462 1.098730 1.746688 0.000000 10 C 3.491103 1.557537 2.203745 2.180936 0.000000 11 H 4.290144 2.203410 2.343138 2.893301 1.098247 12 H 3.862301 2.180977 2.900232 2.278857 1.098729 13 H 2.457952 3.541407 4.208378 4.226397 2.219229 14 H 4.269016 2.218909 2.505504 2.585655 3.541655 15 C 3.425719 3.199288 3.326006 4.278543 2.846516 16 H 4.079870 3.449228 3.425626 4.498916 2.780884 17 C 3.896448 2.844088 2.799329 3.893126 3.203832 18 H 4.829408 2.773690 2.332260 3.751324 3.452283 19 O 3.219216 4.372500 4.636442 5.404042 3.946949 20 O 4.005197 3.944164 4.019404 4.896658 4.374778 21 C 3.835770 4.822559 4.998274 5.828241 4.824692 22 H 4.893962 5.630745 5.636406 6.674471 5.633532 23 H 3.625640 5.386473 5.722697 6.305622 5.387702 11 12 13 14 15 11 H 0.000000 12 H 1.747162 0.000000 13 H 2.505316 2.587086 0.000000 14 H 4.214817 4.219987 4.891197 0.000000 15 C 2.811876 3.895382 2.701526 3.751131 0.000000 16 H 2.348368 3.762334 2.637015 4.485191 1.081494 17 C 3.340977 4.281143 3.750609 2.703637 1.383114 18 H 3.440795 4.501195 4.484564 2.632591 2.213052 19 O 4.030698 4.897945 3.067186 4.539476 1.393122 20 O 4.649787 5.402258 4.537055 3.068631 2.259293 21 C 5.010582 5.827038 4.312892 4.316315 2.242991 22 H 5.650067 6.675247 5.124185 5.127450 2.855009 23 H 5.733318 6.301790 4.660692 4.664332 3.092559 16 17 18 19 20 16 H 0.000000 17 C 2.211496 0.000000 18 H 2.692991 1.081331 0.000000 19 O 2.110530 2.258743 3.258133 0.000000 20 O 3.257211 1.393024 2.110778 2.286516 0.000000 21 C 3.157821 2.242964 3.159562 1.419418 1.421043 22 H 3.549600 2.854641 3.552510 2.074204 2.076335 23 H 4.047217 3.092584 4.047896 2.062048 2.062375 21 22 23 21 C 0.000000 22 H 1.104755 0.000000 23 H 1.093434 1.807109 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 -0.815173 -0.705872 1.466266 2 6 0 -1.104987 -1.366815 0.287016 3 6 0 -1.101329 1.366583 0.286039 4 6 0 -0.813823 0.705709 1.466277 5 1 0 -0.373161 -1.245807 2.299822 6 1 0 -0.369986 1.244670 2.299475 7 6 0 -2.080829 -0.777903 -0.710366 8 1 0 -1.875058 -1.167904 -1.716315 9 1 0 -3.086791 -1.141018 -0.458581 10 6 0 -2.083680 0.779626 -0.706317 11 1 0 -1.888927 1.175190 -1.712174 12 1 0 -3.088263 1.137780 -0.442224 13 1 0 -0.962298 2.445537 0.238259 14 1 0 -0.965765 -2.445659 0.237675 15 6 0 0.755634 0.691194 -0.888345 16 1 0 0.453250 1.344755 -1.695222 17 6 0 0.756372 -0.691920 -0.888510 18 1 0 0.450088 -1.348231 -1.691456 19 8 0 1.796244 1.142855 -0.079691 20 8 0 1.795019 -1.143660 -0.077549 21 6 0 2.590335 0.000443 0.201491 22 1 0 3.489353 0.000285 -0.440576 23 1 0 2.872339 0.000568 1.257934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547439 0.9992066 0.9274079 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 649.2213628243 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\endo\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 0.017217 -0.000084 -0.005582 Ang= 2.07 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=164757679. 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) = -500.490581286 A.U. after 11 cycles NFock= 11 Conv=0.89D-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 0.000122934 -0.000044052 0.000080509 2 6 -0.000065138 -0.000148932 -0.000128317 3 6 0.000076186 0.000098483 0.000167719 4 6 -0.000100765 0.000061576 -0.000033430 5 1 -0.000007154 -0.000007380 -0.000003314 6 1 -0.000007243 0.000003322 -0.000002838 7 6 0.000129728 0.000108550 0.000015284 8 1 0.000022489 0.000007146 -0.000001009 9 1 -0.000004705 0.000031830 -0.000006404 10 6 -0.000045537 -0.000031495 0.000023241 11 1 -0.000030656 -0.000041778 0.000000866 12 1 -0.000013490 -0.000033796 -0.000050332 13 1 -0.000015934 0.000004191 -0.000066677 14 1 0.000051838 0.000004117 0.000063386 15 6 0.000048531 -0.000151378 -0.000280125 16 1 0.000063341 -0.000044791 0.000049687 17 6 -0.000009809 0.000403839 0.000273585 18 1 -0.000063886 -0.000045677 -0.000073876 19 8 0.000055719 -0.000542396 0.000031415 20 8 -0.000371522 -0.000210168 -0.000201702 21 6 0.000026268 0.000462862 0.000123750 22 1 0.000091738 0.000142948 -0.000010476 23 1 0.000047069 -0.000027023 0.000029059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542396 RMS 0.000138492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404150 RMS 0.000063177 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 5 6 7 8 12 13 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03854 0.00045 0.00168 0.00362 0.00408 Eigenvalues --- 0.01337 0.01456 0.01485 0.01616 0.02311 Eigenvalues --- 0.02413 0.02530 0.02836 0.03180 0.03470 Eigenvalues --- 0.03621 0.04084 0.04359 0.04697 0.05184 Eigenvalues --- 0.05206 0.05478 0.07074 0.07198 0.07509 Eigenvalues --- 0.07510 0.07950 0.08546 0.09193 0.09621 Eigenvalues --- 0.10125 0.10304 0.10674 0.11308 0.11810 Eigenvalues --- 0.11870 0.12690 0.14573 0.18657 0.18981 Eigenvalues --- 0.24315 0.25489 0.25758 0.25897 0.28668 Eigenvalues --- 0.29491 0.29894 0.30416 0.31517 0.31914 Eigenvalues --- 0.31995 0.32761 0.33982 0.35271 0.35274 Eigenvalues --- 0.35973 0.36066 0.37496 0.38797 0.39134 Eigenvalues --- 0.41544 0.41603 0.43866 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D72 1 0.56293 0.55846 -0.17518 0.17499 -0.15400 D76 R18 D1 D29 D35 1 0.15345 -0.12306 0.11919 -0.11776 0.11328 RFO step: Lambda0=6.331097452D-11 Lambda=-1.12116992D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00573905 RMS(Int)= 0.00002723 Iteration 2 RMS(Cart)= 0.00003380 RMS(Int)= 0.00000857 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61266 0.00004 0.00000 0.00038 0.00038 2.61304 R2 2.66750 -0.00007 0.00000 -0.00025 -0.00025 2.66725 R3 2.05426 0.00000 0.00000 0.00000 0.00000 2.05427 R4 2.86208 0.00003 0.00000 0.00010 0.00010 2.86218 R5 2.05774 -0.00001 0.00000 0.00002 0.00002 2.05776 R6 4.35130 0.00011 0.00000 -0.00210 -0.00210 4.34920 R7 2.61328 -0.00002 0.00000 -0.00013 -0.00014 2.61314 R8 2.86236 -0.00002 0.00000 -0.00005 -0.00005 2.86231 R9 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R10 4.34376 -0.00002 0.00000 0.00390 0.00390 4.34766 R11 2.05424 0.00000 0.00000 0.00006 0.00006 2.05429 R12 2.07558 0.00000 0.00000 -0.00010 -0.00010 2.07549 R13 2.07630 0.00001 0.00000 0.00001 0.00001 2.07631 R14 2.94332 0.00008 0.00000 0.00017 0.00017 2.94349 R15 2.07539 0.00002 0.00000 0.00016 0.00016 2.07555 R16 2.07630 -0.00001 0.00000 -0.00003 -0.00003 2.07626 R17 2.04373 0.00001 0.00000 -0.00016 -0.00016 2.04357 R18 2.61371 0.00027 0.00000 0.00060 0.00060 2.61431 R19 2.63262 0.00015 0.00000 -0.00027 -0.00027 2.63235 R20 2.04342 0.00001 0.00000 0.00011 0.00011 2.04353 R21 2.63243 -0.00002 0.00000 -0.00034 -0.00034 2.63209 R22 2.68231 0.00040 0.00000 0.00257 0.00257 2.68488 R23 2.68538 -0.00029 0.00000 -0.00136 -0.00136 2.68402 R24 2.08768 -0.00007 0.00000 -0.00045 -0.00045 2.08724 R25 2.06629 0.00001 0.00000 0.00027 0.00027 2.06657 A1 2.06947 0.00002 0.00000 -0.00062 -0.00063 2.06885 A2 2.09650 -0.00001 0.00000 0.00030 0.00030 2.09680 A3 2.09012 -0.00001 0.00000 0.00010 0.00010 2.09023 A4 2.10699 0.00001 0.00000 -0.00126 -0.00127 2.10572 A5 2.07772 -0.00002 0.00000 -0.00049 -0.00049 2.07723 A6 1.69701 0.00000 0.00000 0.00117 0.00118 1.69818 A7 2.02393 -0.00001 0.00000 -0.00011 -0.00010 2.02382 A8 1.64154 0.00005 0.00000 0.00295 0.00294 1.64448 A9 1.73544 -0.00001 0.00000 0.00042 0.00042 1.73586 A10 2.10458 0.00002 0.00000 0.00172 0.00172 2.10629 A11 2.07650 0.00002 0.00000 0.00025 0.00025 2.07675 A12 1.69881 0.00002 0.00000 0.00012 0.00013 1.69894 A13 2.02419 -0.00004 0.00000 -0.00057 -0.00057 2.02362 A14 1.64622 0.00001 0.00000 -0.00298 -0.00299 1.64323 A15 1.73713 -0.00005 0.00000 -0.00053 -0.00053 1.73660 A16 2.06882 -0.00001 0.00000 0.00024 0.00024 2.06906 A17 2.09001 0.00001 0.00000 0.00021 0.00021 2.09022 A18 2.09682 0.00001 0.00000 -0.00031 -0.00031 2.09651 A19 1.92235 0.00001 0.00000 0.00060 0.00061 1.92296 A20 1.88651 0.00002 0.00000 -0.00090 -0.00090 1.88561 A21 1.96958 -0.00007 0.00000 -0.00025 -0.00027 1.96932 A22 1.83803 -0.00002 0.00000 0.00031 0.00030 1.83833 A23 1.93671 0.00004 0.00000 0.00004 0.00004 1.93675 A24 1.90521 0.00003 0.00000 0.00021 0.00022 1.90542 A25 1.96928 0.00003 0.00000 -0.00016 -0.00018 1.96910 A26 1.92352 -0.00003 0.00000 -0.00093 -0.00092 1.92260 A27 1.88513 -0.00001 0.00000 0.00113 0.00114 1.88627 A28 1.93635 0.00003 0.00000 0.00018 0.00019 1.93654 A29 1.90526 0.00000 0.00000 0.00044 0.00045 1.90571 A30 1.83887 -0.00001 0.00000 -0.00066 -0.00066 1.83820 A31 1.54853 -0.00001 0.00000 -0.00248 -0.00248 1.54606 A32 1.86954 0.00001 0.00000 -0.00130 -0.00131 1.86823 A33 1.78403 -0.00003 0.00000 0.00160 0.00162 1.78564 A34 2.21978 0.00003 0.00000 0.00087 0.00087 2.22065 A35 2.03308 -0.00001 0.00000 -0.00065 -0.00064 2.03244 A36 1.90062 0.00000 0.00000 0.00106 0.00105 1.90167 A37 1.86775 -0.00009 0.00000 0.00079 0.00079 1.86854 A38 1.54302 0.00006 0.00000 0.00267 0.00267 1.54569 A39 1.78286 0.00010 0.00000 0.00140 0.00141 1.78426 A40 2.22293 -0.00004 0.00000 -0.00166 -0.00167 2.22127 A41 1.90140 0.00001 0.00000 0.00004 0.00002 1.90142 A42 2.03381 0.00000 0.00000 -0.00102 -0.00102 2.03280 A43 1.84620 -0.00019 0.00000 0.00104 0.00099 1.84719 A44 1.84473 0.00006 0.00000 0.00284 0.00279 1.84752 A45 1.87129 0.00014 0.00000 0.00135 0.00131 1.87260 A46 1.91798 0.00005 0.00000 -0.00011 -0.00010 1.91787 A47 1.91303 -0.00005 0.00000 -0.00085 -0.00084 1.91218 A48 1.91900 -0.00020 0.00000 -0.00117 -0.00116 1.91784 A49 1.91150 -0.00001 0.00000 0.00084 0.00085 1.91235 A50 1.93013 0.00006 0.00000 -0.00001 -0.00001 1.93011 D1 -0.57747 -0.00005 0.00000 -0.00352 -0.00351 -0.58098 D2 2.98553 0.00001 0.00000 0.00149 0.00149 2.98701 D3 1.15228 0.00002 0.00000 0.00042 0.00042 1.15270 D4 2.81263 -0.00003 0.00000 -0.00255 -0.00255 2.81008 D5 0.09244 0.00002 0.00000 0.00245 0.00245 0.09489 D6 -1.74081 0.00004 0.00000 0.00138 0.00138 -1.73943 D7 -0.00103 0.00003 0.00000 -0.00011 -0.00011 -0.00114 D8 -2.89310 0.00001 0.00000 -0.00069 -0.00069 -2.89379 D9 2.89299 0.00002 0.00000 -0.00104 -0.00104 2.89195 D10 0.00092 -0.00001 0.00000 -0.00162 -0.00162 -0.00070 D11 2.71799 0.00002 0.00000 0.01026 0.01026 2.72825 D12 -1.56569 0.00002 0.00000 0.01044 0.01044 -1.55525 D13 0.54298 0.00002 0.00000 0.00993 0.00993 0.55291 D14 -0.83265 -0.00003 0.00000 0.00532 0.00532 -0.82733 D15 1.16685 -0.00004 0.00000 0.00551 0.00551 1.17236 D16 -3.00766 -0.00004 0.00000 0.00500 0.00500 -3.00267 D17 0.95715 -0.00001 0.00000 0.00729 0.00729 0.96444 D18 2.95665 -0.00002 0.00000 0.00747 0.00747 2.96413 D19 -1.21786 -0.00002 0.00000 0.00696 0.00696 -1.21089 D20 -0.99707 -0.00003 0.00000 0.00060 0.00060 -0.99648 D21 3.03838 0.00000 0.00000 0.00121 0.00121 3.03960 D22 0.99962 -0.00002 0.00000 0.00154 0.00153 1.00115 D23 1.12673 -0.00001 0.00000 0.00006 0.00006 1.12679 D24 -1.12100 0.00003 0.00000 0.00068 0.00068 -1.12032 D25 3.12342 0.00001 0.00000 0.00101 0.00099 3.12441 D26 -3.11141 -0.00001 0.00000 0.00068 0.00068 -3.11073 D27 0.92405 0.00003 0.00000 0.00130 0.00130 0.92535 D28 -1.11472 0.00001 0.00000 0.00163 0.00162 -1.11310 D29 0.58349 -0.00003 0.00000 -0.00256 -0.00256 0.58093 D30 -2.80863 0.00000 0.00000 -0.00189 -0.00190 -2.81052 D31 -2.98837 -0.00002 0.00000 0.00098 0.00098 -2.98738 D32 -0.09730 0.00001 0.00000 0.00165 0.00165 -0.09566 D33 -1.15238 -0.00006 0.00000 0.00050 0.00050 -1.15187 D34 1.73869 -0.00003 0.00000 0.00116 0.00117 1.73985 D35 -0.55707 0.00002 0.00000 0.00903 0.00903 -0.54804 D36 -2.73229 -0.00001 0.00000 0.00961 0.00961 -2.72267 D37 1.55054 0.00002 0.00000 0.01026 0.01026 1.56080 D38 3.00251 -0.00001 0.00000 0.00541 0.00542 3.00792 D39 0.82729 -0.00004 0.00000 0.00600 0.00600 0.83329 D40 -1.17307 0.00000 0.00000 0.00665 0.00665 -1.16642 D41 1.20833 0.00005 0.00000 0.00766 0.00766 1.21600 D42 -0.96689 0.00002 0.00000 0.00825 0.00825 -0.95863 D43 -2.96724 0.00006 0.00000 0.00889 0.00889 -2.95835 D44 -3.04057 0.00001 0.00000 0.00034 0.00034 -3.04023 D45 0.99582 -0.00002 0.00000 0.00062 0.00062 0.99643 D46 -1.00119 -0.00001 0.00000 -0.00077 -0.00076 -1.00194 D47 1.12007 -0.00002 0.00000 -0.00086 -0.00085 1.11922 D48 -1.12673 -0.00005 0.00000 -0.00058 -0.00057 -1.12730 D49 -3.12374 -0.00004 0.00000 -0.00196 -0.00195 -3.12568 D50 -0.92658 0.00002 0.00000 0.00050 0.00050 -0.92608 D51 3.10980 -0.00001 0.00000 0.00078 0.00078 3.11058 D52 1.11280 0.00001 0.00000 -0.00060 -0.00059 1.11220 D53 0.00848 -0.00002 0.00000 -0.01181 -0.01181 -0.00332 D54 2.17668 -0.00002 0.00000 -0.01301 -0.01301 2.16367 D55 -2.08760 -0.00002 0.00000 -0.01344 -0.01344 -2.10104 D56 -2.15866 -0.00001 0.00000 -0.01245 -0.01245 -2.17111 D57 0.00953 -0.00001 0.00000 -0.01365 -0.01365 -0.00412 D58 2.02844 -0.00001 0.00000 -0.01408 -0.01408 2.01436 D59 2.10647 -0.00002 0.00000 -0.01296 -0.01297 2.09350 D60 -2.00853 -0.00002 0.00000 -0.01416 -0.01417 -2.02270 D61 0.01038 -0.00002 0.00000 -0.01460 -0.01460 -0.00421 D62 0.00074 0.00005 0.00000 -0.00086 -0.00086 -0.00012 D63 1.76994 0.00005 0.00000 0.00261 0.00261 1.77256 D64 -1.91456 -0.00002 0.00000 -0.00287 -0.00287 -1.91742 D65 -1.77588 0.00005 0.00000 0.00314 0.00315 -1.77274 D66 -0.00668 0.00004 0.00000 0.00662 0.00662 -0.00006 D67 2.59200 -0.00002 0.00000 0.00114 0.00114 2.59315 D68 1.91789 0.00002 0.00000 0.00084 0.00085 1.91873 D69 -2.59610 0.00001 0.00000 0.00431 0.00432 -2.59178 D70 0.00259 -0.00006 0.00000 -0.00117 -0.00116 0.00143 D71 2.16903 -0.00004 0.00000 -0.00972 -0.00972 2.15931 D72 -2.46082 -0.00008 0.00000 -0.01189 -0.01189 -2.47271 D73 0.19497 -0.00003 0.00000 -0.00940 -0.00940 0.18557 D74 -2.17054 0.00011 0.00000 0.00928 0.00929 -2.16125 D75 -0.19875 0.00006 0.00000 0.01083 0.01084 -0.18790 D76 2.46605 -0.00001 0.00000 0.00575 0.00575 2.47181 D77 -0.31647 0.00004 0.00000 0.01619 0.01618 -0.30028 D78 1.76871 -0.00008 0.00000 0.01551 0.01551 1.78422 D79 -2.38992 -0.00001 0.00000 0.01487 0.01488 -2.37504 D80 0.31782 -0.00004 0.00000 -0.01663 -0.01663 0.30119 D81 -1.76671 -0.00008 0.00000 -0.01664 -0.01663 -1.78334 D82 2.39226 -0.00003 0.00000 -0.01641 -0.01642 2.37584 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.028822 0.001800 NO RMS Displacement 0.005737 0.001200 NO Predicted change in Energy=-5.631579D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783996 0.707847 1.528603 2 6 0 1.106718 1.367704 0.357079 3 6 0 1.108701 -1.365157 0.359374 4 6 0 0.785720 -0.703600 1.529932 5 1 0 0.316006 1.247653 2.347945 6 1 0 0.319613 -1.243002 2.350629 7 6 0 2.115994 0.779969 -0.607259 8 1 0 1.947295 1.173490 -1.618666 9 1 0 3.112828 1.140289 -0.317925 10 6 0 2.115372 -0.777660 -0.607935 11 1 0 1.942178 -1.169969 -1.619089 12 1 0 3.113004 -1.139317 -0.323153 13 1 0 0.972611 -2.444343 0.308302 14 1 0 0.967960 2.446391 0.302994 15 6 0 -0.715814 -0.693716 -0.870850 16 1 0 -0.386878 -1.348589 -1.666078 17 6 0 -0.716982 0.689713 -0.872282 18 1 0 -0.389265 1.344012 -1.668457 19 8 0 -1.780251 -1.146346 -0.094644 20 8 0 -1.781058 1.141788 -0.095505 21 6 0 -2.578834 -0.002178 0.173222 22 1 0 -3.467796 -0.002640 -0.482300 23 1 0 -2.876922 -0.001922 1.225391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382762 0.000000 3 C 2.402056 2.732862 0.000000 4 C 1.411449 2.401859 1.382816 0.000000 5 H 1.087072 2.145503 3.377803 2.167294 0.000000 6 H 2.167300 3.377804 2.145386 1.087085 2.490658 7 C 2.518199 1.514602 2.559410 2.922018 3.491692 8 H 3.387534 2.155889 3.325750 3.845308 4.289593 9 H 3.003353 2.128808 3.279103 3.497132 3.865307 10 C 2.923027 2.559536 1.514671 2.518717 4.009593 11 H 3.843896 3.323103 2.155713 3.386920 4.922061 12 H 3.502184 3.282233 2.129337 3.006663 4.544842 13 H 3.385411 3.814717 1.088931 2.134828 4.268735 14 H 2.135063 1.088919 3.814562 3.385415 2.458423 15 C 3.157718 3.013119 2.300682 2.831687 3.897974 16 H 3.975659 3.701654 2.517834 3.464892 4.831863 17 C 2.831521 2.301495 3.012074 3.157541 3.427568 18 H 3.464454 2.518198 3.700756 3.975298 4.078992 19 O 3.556448 3.854749 2.932585 3.069117 4.011454 20 O 3.066845 2.931743 3.852583 3.554695 3.221697 21 C 3.694566 3.936200 3.935769 3.694980 3.830352 22 H 4.756707 4.848564 4.848628 4.757396 4.887809 23 H 3.741394 4.301073 4.300417 3.741663 3.607818 6 7 8 9 10 6 H 0.000000 7 C 4.008553 0.000000 8 H 4.923829 1.098300 0.000000 9 H 4.539087 1.098737 1.746852 0.000000 10 C 3.492048 1.557629 2.203818 2.181181 0.000000 11 H 4.289139 2.203694 2.343465 2.898402 1.098332 12 H 3.868190 2.181376 2.895912 2.279612 1.098711 13 H 2.457789 3.541435 4.213304 4.221643 2.218834 14 H 4.269049 2.218897 2.504426 2.586870 3.541306 15 C 3.428082 3.203180 3.337341 4.281098 2.844607 16 H 4.079732 3.451989 3.436786 4.501108 2.776128 17 C 3.898342 2.846776 2.808826 3.895866 3.200827 18 H 4.831998 2.778598 2.343303 3.759001 3.449551 19 O 3.224613 4.376550 4.647460 5.405624 3.946553 20 O 4.010438 3.947128 4.027610 4.898938 4.373676 21 C 3.831675 4.823102 5.007884 5.825931 4.821530 22 H 4.889627 5.639752 5.656662 6.681161 5.638103 23 H 3.608916 5.375794 5.722178 6.289958 5.374556 11 12 13 14 15 11 H 0.000000 12 H 1.746774 0.000000 13 H 2.505779 2.585171 0.000000 14 H 4.209698 4.224994 4.890738 0.000000 15 C 2.802071 3.893376 2.702937 3.751437 0.000000 16 H 2.336368 3.754519 2.635728 4.484942 1.081409 17 C 3.329755 4.279683 3.751108 2.703002 1.383431 18 H 3.429017 4.499183 4.484853 2.635132 2.212498 19 O 4.022558 4.898592 3.070083 4.540764 1.392980 20 O 4.639829 5.404360 4.539393 3.068858 2.259420 21 C 5.001566 5.825503 4.312212 4.311853 2.244806 22 H 5.650023 6.680141 5.128759 5.127414 2.863906 23 H 5.716566 6.290538 4.650309 4.650610 3.089205 16 17 18 19 20 16 H 0.000000 17 C 2.212184 0.000000 18 H 2.692603 1.081388 0.000000 19 O 2.109928 2.259729 3.257853 0.000000 20 O 3.257671 1.392843 2.110014 2.288134 0.000000 21 C 3.162359 2.244612 3.161996 1.420776 1.420324 22 H 3.564402 2.863288 3.563396 2.075126 2.074708 23 H 4.046532 3.089325 4.046521 2.062737 2.062464 21 22 23 21 C 0.000000 22 H 1.104520 0.000000 23 H 1.093579 1.807026 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 -0.813742 -0.708429 1.465489 2 6 0 -1.103520 -1.366827 0.284570 3 6 0 -1.102222 1.366031 0.289365 4 6 0 -0.813776 0.703018 1.468089 5 1 0 -0.370119 -1.249557 2.297417 6 1 0 -0.370752 1.241097 2.302328 7 6 0 -2.083986 -0.776961 -0.707783 8 1 0 -1.886815 -1.169783 -1.714300 9 1 0 -3.089153 -1.136295 -0.447510 10 6 0 -2.081438 0.780665 -0.706983 11 1 0 -1.878818 1.173667 -1.712382 12 1 0 -3.086387 1.143313 -0.450608 13 1 0 -0.963401 2.445092 0.243229 14 1 0 -0.964588 -2.445637 0.233479 15 6 0 0.756022 0.693417 -0.888624 16 1 0 0.450845 1.349417 -1.692351 17 6 0 0.755537 -0.690011 -0.891317 18 1 0 0.450002 -1.343182 -1.697181 19 8 0 1.798300 1.144016 -0.081770 20 8 0 1.796329 -1.144116 -0.084749 21 6 0 2.587465 -0.001390 0.207831 22 1 0 3.494872 -0.001450 -0.421911 23 1 0 2.855235 -0.002967 1.268119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533265 0.9990134 0.9274029 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 649.1344106045 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\endo\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000757 -0.000011 0.000094 Ang= -0.09 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=164757679. 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) = -500.490586136 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 0.000011551 0.000007181 -0.000024106 2 6 -0.000034920 -0.000034725 0.000008320 3 6 0.000036615 0.000012273 0.000017664 4 6 -0.000022920 -0.000004805 -0.000011346 5 1 0.000006717 0.000002970 0.000003900 6 1 0.000002734 0.000003259 0.000000262 7 6 0.000033012 0.000019349 0.000022151 8 1 -0.000016682 -0.000006809 -0.000003011 9 1 0.000000771 0.000013369 -0.000018512 10 6 -0.000024332 -0.000013469 -0.000008911 11 1 0.000012099 -0.000016729 -0.000001280 12 1 -0.000001286 0.000004214 0.000008068 13 1 -0.000011035 0.000001603 -0.000019693 14 1 0.000012917 0.000001057 0.000021400 15 6 -0.000111124 0.000015832 -0.000009464 16 1 -0.000011413 -0.000006599 0.000004428 17 6 0.000025172 -0.000063053 0.000068757 18 1 -0.000006016 -0.000009646 -0.000007543 19 8 0.000052240 0.000118380 0.000009667 20 8 0.000013432 0.000111763 -0.000015259 21 6 0.000038353 -0.000126774 -0.000057715 22 1 -0.000011202 -0.000033057 0.000014912 23 1 0.000005316 0.000004416 -0.000002689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126774 RMS 0.000035234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105191 RMS 0.000017093 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 5 6 7 8 12 13 14 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03831 0.00037 0.00216 0.00375 0.00473 Eigenvalues --- 0.01334 0.01454 0.01478 0.01618 0.02313 Eigenvalues --- 0.02390 0.02522 0.02816 0.03169 0.03369 Eigenvalues --- 0.03618 0.04083 0.04358 0.04691 0.05169 Eigenvalues --- 0.05206 0.05479 0.06939 0.07191 0.07486 Eigenvalues --- 0.07510 0.07955 0.08545 0.09162 0.09610 Eigenvalues --- 0.10188 0.10359 0.10675 0.11364 0.11811 Eigenvalues --- 0.11870 0.12700 0.14574 0.18664 0.18981 Eigenvalues --- 0.24506 0.25496 0.25822 0.25895 0.28663 Eigenvalues --- 0.29572 0.29897 0.30415 0.31517 0.31915 Eigenvalues --- 0.31996 0.32775 0.33992 0.35271 0.35274 Eigenvalues --- 0.35973 0.36066 0.37589 0.38798 0.39156 Eigenvalues --- 0.41547 0.41613 0.43865 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56325 0.55933 0.17519 -0.17299 -0.15328 D76 R18 D1 D29 D35 1 0.15157 -0.12246 0.11892 -0.11740 0.11379 RFO step: Lambda0=8.734825779D-10 Lambda=-7.51577713D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112857 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61304 -0.00003 0.00000 -0.00001 -0.00001 2.61303 R2 2.66725 -0.00001 0.00000 0.00000 0.00000 2.66726 R3 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R4 2.86218 0.00000 0.00000 0.00006 0.00006 2.86224 R5 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R6 4.34920 0.00000 0.00000 -0.00091 -0.00091 4.34829 R7 2.61314 -0.00001 0.00000 -0.00009 -0.00009 2.61305 R8 2.86231 -0.00002 0.00000 -0.00009 -0.00009 2.86223 R9 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R10 4.34766 0.00000 0.00000 0.00114 0.00114 4.34880 R11 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R12 2.07549 0.00000 0.00000 0.00004 0.00004 2.07552 R13 2.07631 0.00000 0.00000 -0.00002 -0.00002 2.07629 R14 2.94349 0.00001 0.00000 0.00005 0.00005 2.94355 R15 2.07555 0.00000 0.00000 -0.00002 -0.00002 2.07553 R16 2.07626 0.00000 0.00000 0.00002 0.00002 2.07629 R17 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04355 R18 2.61431 -0.00003 0.00000 -0.00009 -0.00009 2.61421 R19 2.63235 -0.00010 0.00000 -0.00027 -0.00027 2.63208 R20 2.04353 0.00000 0.00000 0.00002 0.00002 2.04355 R21 2.63209 0.00000 0.00000 0.00004 0.00004 2.63214 R22 2.68488 -0.00011 0.00000 -0.00049 -0.00049 2.68439 R23 2.68402 0.00006 0.00000 0.00038 0.00038 2.68441 R24 2.08724 0.00000 0.00000 0.00001 0.00001 2.08725 R25 2.06657 -0.00001 0.00000 -0.00003 -0.00003 2.06654 A1 2.06885 0.00000 0.00000 0.00006 0.00006 2.06891 A2 2.09680 0.00000 0.00000 -0.00008 -0.00008 2.09672 A3 2.09023 0.00000 0.00000 0.00003 0.00003 2.09025 A4 2.10572 0.00001 0.00000 0.00027 0.00027 2.10599 A5 2.07723 -0.00001 0.00000 -0.00017 -0.00017 2.07705 A6 1.69818 0.00000 0.00000 0.00040 0.00040 1.69858 A7 2.02382 0.00000 0.00000 -0.00014 -0.00014 2.02368 A8 1.64448 0.00001 0.00000 -0.00051 -0.00051 1.64397 A9 1.73586 0.00001 0.00000 0.00022 0.00022 1.73608 A10 2.10629 0.00001 0.00000 -0.00019 -0.00019 2.10610 A11 2.07675 0.00000 0.00000 0.00017 0.00017 2.07692 A12 1.69894 -0.00001 0.00000 -0.00039 -0.00038 1.69856 A13 2.02362 -0.00001 0.00000 0.00008 0.00008 2.02370 A14 1.64323 0.00001 0.00000 0.00050 0.00050 1.64373 A15 1.73660 -0.00001 0.00000 -0.00025 -0.00025 1.73635 A16 2.06906 0.00000 0.00000 -0.00008 -0.00008 2.06898 A17 2.09022 0.00000 0.00000 0.00000 0.00000 2.09021 A18 2.09651 0.00000 0.00000 0.00014 0.00014 2.09665 A19 1.92296 0.00000 0.00000 -0.00019 -0.00019 1.92277 A20 1.88561 0.00000 0.00000 0.00028 0.00028 1.88590 A21 1.96932 -0.00001 0.00000 -0.00009 -0.00009 1.96923 A22 1.83833 0.00000 0.00000 -0.00007 -0.00007 1.83826 A23 1.93675 0.00000 0.00000 -0.00007 -0.00007 1.93668 A24 1.90542 0.00001 0.00000 0.00016 0.00016 1.90559 A25 1.96910 -0.00001 0.00000 0.00004 0.00004 1.96915 A26 1.92260 0.00000 0.00000 0.00015 0.00015 1.92275 A27 1.88627 0.00000 0.00000 -0.00027 -0.00027 1.88600 A28 1.93654 0.00001 0.00000 0.00014 0.00014 1.93668 A29 1.90571 0.00000 0.00000 -0.00011 -0.00011 1.90560 A30 1.83820 0.00000 0.00000 0.00004 0.00004 1.83824 A31 1.54606 0.00000 0.00000 -0.00006 -0.00006 1.54600 A32 1.86823 0.00000 0.00000 0.00003 0.00003 1.86826 A33 1.78564 -0.00002 0.00000 -0.00053 -0.00053 1.78512 A34 2.22065 0.00001 0.00000 0.00022 0.00022 2.22087 A35 2.03244 -0.00001 0.00000 0.00015 0.00015 2.03259 A36 1.90167 0.00001 0.00000 -0.00009 -0.00009 1.90158 A37 1.86854 0.00000 0.00000 -0.00005 -0.00005 1.86849 A38 1.54569 0.00001 0.00000 0.00011 0.00011 1.54580 A39 1.78426 0.00000 0.00000 0.00062 0.00062 1.78488 A40 2.22127 -0.00001 0.00000 -0.00028 -0.00028 2.22099 A41 1.90142 0.00001 0.00000 0.00014 0.00014 1.90157 A42 2.03280 -0.00001 0.00000 -0.00022 -0.00022 2.03258 A43 1.84719 0.00002 0.00000 0.00003 0.00003 1.84722 A44 1.84752 -0.00007 0.00000 -0.00032 -0.00032 1.84720 A45 1.87260 0.00001 0.00000 0.00004 0.00004 1.87263 A46 1.91787 -0.00003 0.00000 0.00002 0.00002 1.91789 A47 1.91218 0.00000 0.00000 0.00002 0.00002 1.91221 A48 1.91784 0.00004 0.00000 0.00015 0.00015 1.91799 A49 1.91235 -0.00002 0.00000 -0.00016 -0.00016 1.91219 A50 1.93011 -0.00001 0.00000 -0.00007 -0.00007 1.93004 D1 -0.58098 -0.00001 0.00000 0.00005 0.00005 -0.58093 D2 2.98701 0.00000 0.00000 0.00021 0.00021 2.98722 D3 1.15270 0.00000 0.00000 -0.00024 -0.00024 1.15246 D4 2.81008 -0.00001 0.00000 0.00001 0.00001 2.81009 D5 0.09489 0.00000 0.00000 0.00017 0.00017 0.09506 D6 -1.73943 0.00000 0.00000 -0.00028 -0.00028 -1.73971 D7 -0.00114 0.00001 0.00000 0.00089 0.00089 -0.00024 D8 -2.89379 0.00000 0.00000 0.00063 0.00063 -2.89316 D9 2.89195 0.00001 0.00000 0.00092 0.00092 2.89287 D10 -0.00070 0.00000 0.00000 0.00065 0.00065 -0.00005 D11 2.72825 0.00000 0.00000 -0.00231 -0.00231 2.72594 D12 -1.55525 0.00000 0.00000 -0.00234 -0.00234 -1.55759 D13 0.55291 0.00000 0.00000 -0.00200 -0.00200 0.55091 D14 -0.82733 -0.00001 0.00000 -0.00247 -0.00247 -0.82980 D15 1.17236 -0.00001 0.00000 -0.00250 -0.00250 1.16985 D16 -3.00267 -0.00001 0.00000 -0.00216 -0.00216 -3.00483 D17 0.96444 0.00000 0.00000 -0.00252 -0.00252 0.96192 D18 2.96413 -0.00001 0.00000 -0.00255 -0.00255 2.96158 D19 -1.21089 0.00000 0.00000 -0.00221 -0.00221 -1.21310 D20 -0.99648 -0.00001 0.00000 0.00013 0.00013 -0.99635 D21 3.03960 0.00000 0.00000 0.00039 0.00039 3.03999 D22 1.00115 0.00001 0.00000 0.00054 0.00054 1.00169 D23 1.12679 0.00000 0.00000 0.00037 0.00037 1.12716 D24 -1.12032 0.00001 0.00000 0.00063 0.00063 -1.11969 D25 3.12441 0.00001 0.00000 0.00078 0.00078 3.12520 D26 -3.11073 0.00000 0.00000 0.00015 0.00015 -3.11058 D27 0.92535 0.00001 0.00000 0.00041 0.00041 0.92575 D28 -1.11310 0.00001 0.00000 0.00056 0.00056 -1.11254 D29 0.58093 0.00000 0.00000 0.00005 0.00005 0.58099 D30 -2.81052 0.00000 0.00000 0.00030 0.00030 -2.81023 D31 -2.98738 0.00000 0.00000 0.00023 0.00023 -2.98716 D32 -0.09566 0.00001 0.00000 0.00047 0.00047 -0.09518 D33 -1.15187 -0.00001 0.00000 -0.00026 -0.00026 -1.15213 D34 1.73985 0.00000 0.00000 -0.00001 -0.00001 1.73985 D35 -0.54804 0.00000 0.00000 -0.00199 -0.00199 -0.55003 D36 -2.72267 0.00000 0.00000 -0.00232 -0.00232 -2.72499 D37 1.56080 0.00000 0.00000 -0.00229 -0.00229 1.55851 D38 3.00792 -0.00001 0.00000 -0.00218 -0.00218 3.00574 D39 0.83329 -0.00001 0.00000 -0.00251 -0.00251 0.83078 D40 -1.16642 -0.00001 0.00000 -0.00249 -0.00249 -1.16891 D41 1.21600 0.00000 0.00000 -0.00217 -0.00217 1.21383 D42 -0.95863 -0.00001 0.00000 -0.00250 -0.00250 -0.96113 D43 -2.95835 0.00000 0.00000 -0.00247 -0.00247 -2.96082 D44 -3.04023 0.00001 0.00000 0.00037 0.00037 -3.03986 D45 0.99643 0.00000 0.00000 0.00015 0.00015 0.99658 D46 -1.00194 0.00000 0.00000 0.00047 0.00047 -1.00148 D47 1.11922 0.00000 0.00000 0.00053 0.00053 1.11975 D48 -1.12730 -0.00001 0.00000 0.00031 0.00031 -1.12699 D49 -3.12568 -0.00001 0.00000 0.00063 0.00063 -3.12505 D50 -0.92608 0.00001 0.00000 0.00038 0.00038 -0.92571 D51 3.11058 0.00000 0.00000 0.00016 0.00016 3.11074 D52 1.11220 0.00000 0.00000 0.00047 0.00047 1.11267 D53 -0.00332 0.00000 0.00000 0.00271 0.00271 -0.00061 D54 2.16367 0.00000 0.00000 0.00305 0.00305 2.16671 D55 -2.10104 0.00000 0.00000 0.00310 0.00310 -2.09793 D56 -2.17111 0.00001 0.00000 0.00309 0.00309 -2.16802 D57 -0.00412 0.00001 0.00000 0.00343 0.00343 -0.00069 D58 2.01436 0.00001 0.00000 0.00348 0.00348 2.01785 D59 2.09350 0.00000 0.00000 0.00312 0.00312 2.09662 D60 -2.02270 0.00000 0.00000 0.00346 0.00346 -2.01924 D61 -0.00421 0.00001 0.00000 0.00352 0.00352 -0.00070 D62 -0.00012 0.00000 0.00000 -0.00006 -0.00006 -0.00018 D63 1.77256 0.00001 0.00000 -0.00007 -0.00007 1.77248 D64 -1.91742 0.00000 0.00000 -0.00081 -0.00081 -1.91823 D65 -1.77274 0.00000 0.00000 -0.00011 -0.00011 -1.77285 D66 -0.00006 0.00001 0.00000 -0.00013 -0.00013 -0.00019 D67 2.59315 -0.00001 0.00000 -0.00086 -0.00086 2.59228 D68 1.91873 -0.00002 0.00000 -0.00069 -0.00069 1.91805 D69 -2.59178 -0.00001 0.00000 -0.00070 -0.00070 -2.59248 D70 0.00143 -0.00002 0.00000 -0.00144 -0.00144 -0.00001 D71 2.15931 0.00003 0.00000 0.00126 0.00126 2.16057 D72 -2.47271 0.00001 0.00000 0.00097 0.00097 -2.47174 D73 0.18557 0.00003 0.00000 0.00151 0.00151 0.18708 D74 -2.16125 0.00002 0.00000 0.00055 0.00055 -2.16070 D75 -0.18790 0.00002 0.00000 0.00084 0.00084 -0.18706 D76 2.47181 0.00001 0.00000 0.00016 0.00016 2.47197 D77 -0.30028 -0.00002 0.00000 -0.00101 -0.00101 -0.30129 D78 1.78422 0.00002 0.00000 -0.00079 -0.00079 1.78343 D79 -2.37504 -0.00001 0.00000 -0.00085 -0.00085 -2.37589 D80 0.30119 0.00000 0.00000 0.00009 0.00009 0.30128 D81 -1.78334 0.00000 0.00000 -0.00004 -0.00004 -1.78338 D82 2.37584 -0.00001 0.00000 0.00006 0.00006 2.37589 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005844 0.001800 NO RMS Displacement 0.001129 0.001200 YES Predicted change in Energy=-3.753532D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784366 0.707194 1.528833 2 6 0 1.106638 1.367284 0.357324 3 6 0 1.108929 -1.365530 0.359271 4 6 0 0.785700 -0.704255 1.529864 5 1 0 0.316984 1.246985 2.348539 6 1 0 0.319364 -1.243697 2.350397 7 6 0 2.115172 0.779826 -0.608006 8 1 0 1.944203 1.172183 -1.619504 9 1 0 3.112105 1.141602 -0.320884 10 6 0 2.116158 -0.777831 -0.607264 11 1 0 1.944989 -1.171373 -1.618273 12 1 0 3.113743 -1.138084 -0.320497 13 1 0 0.972444 -2.444633 0.307590 14 1 0 0.968255 2.446056 0.303850 15 6 0 -0.716039 -0.693098 -0.870869 16 1 0 -0.387430 -1.347993 -1.666205 17 6 0 -0.716914 0.690284 -0.871899 18 1 0 -0.389014 1.344513 -1.668068 19 8 0 -1.779922 -1.145562 -0.094065 20 8 0 -1.781402 1.142555 -0.095759 21 6 0 -2.578954 -0.001828 0.172927 22 1 0 -3.467677 -0.002949 -0.482931 23 1 0 -2.877504 -0.001232 1.224951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382755 0.000000 3 C 2.401959 2.732816 0.000000 4 C 1.411451 2.401901 1.382769 0.000000 5 H 1.087078 2.145452 3.377810 2.167317 0.000000 6 H 2.167296 3.377775 2.145424 1.087080 2.490684 7 C 2.518412 1.514632 2.559433 2.922410 3.491830 8 H 3.387250 2.155790 3.324638 3.844693 4.289383 9 H 3.004752 2.129036 3.280402 3.499231 3.866475 10 C 2.922650 2.559508 1.514626 2.518501 4.009200 11 H 3.844520 3.324243 2.155776 3.387169 4.922850 12 H 3.500153 3.280973 2.129107 3.005300 4.542485 13 H 3.385384 3.814603 1.088927 2.134887 4.268858 14 H 2.134956 1.088925 3.814583 3.385394 2.458186 15 C 3.157627 3.012605 2.301286 2.831759 3.898160 16 H 3.975572 3.701303 2.518322 3.464893 4.832006 17 C 2.831544 2.301013 3.012616 3.157697 3.427839 18 H 3.464560 2.517878 3.701118 3.975446 4.079348 19 O 3.555571 3.853620 2.932467 3.068275 4.010937 20 O 3.067899 2.931990 3.853772 3.555752 3.223154 21 C 3.695012 3.935996 3.936355 3.695345 3.831355 22 H 4.757244 4.848497 4.848840 4.757561 4.889091 23 H 3.742125 4.301046 4.301437 3.742496 3.609051 6 7 8 9 10 6 H 0.000000 7 C 4.008955 0.000000 8 H 4.923078 1.098319 0.000000 9 H 4.541453 1.098725 1.746810 0.000000 10 C 3.491886 1.557657 2.203804 2.181318 0.000000 11 H 4.289316 2.203810 2.343556 2.897453 1.098323 12 H 3.866961 2.181326 2.896995 2.279687 1.098724 13 H 2.458012 3.541366 4.211812 4.223057 2.218844 14 H 4.268921 2.218833 2.504898 2.586114 3.541363 15 C 3.428086 3.202243 3.334159 4.280572 2.845700 16 H 4.079648 3.451147 3.433654 4.500524 2.777480 17 C 3.898377 2.845764 2.805831 3.894701 3.201826 18 H 4.832049 2.777329 2.340076 3.756849 3.450440 19 O 3.223667 4.375273 4.644138 5.405044 3.946903 20 O 4.011371 3.946804 4.025271 4.898683 4.374985 21 C 3.831952 4.822412 5.005003 5.825756 4.822339 22 H 4.889670 5.638846 5.653421 6.680553 5.638716 23 H 3.609752 5.375555 5.719850 6.290555 5.375572 11 12 13 14 15 11 H 0.000000 12 H 1.746802 0.000000 13 H 2.505191 2.585870 0.000000 14 H 4.211218 4.223622 4.890692 0.000000 15 C 2.805072 3.894632 2.703260 3.751146 0.000000 16 H 2.339587 3.756754 2.635856 4.484842 1.081403 17 C 3.332952 4.280293 3.751377 2.702760 1.383383 18 H 3.432161 4.499838 4.484910 2.635154 2.212314 19 O 4.024778 4.898907 3.069924 4.539883 1.392837 20 O 4.643092 5.405023 4.540295 3.069106 2.259517 21 C 5.004227 5.825920 4.312523 4.311840 2.244508 22 H 5.652536 6.680569 5.128490 5.127781 2.863269 23 H 5.719229 6.290937 4.651221 4.650538 3.089185 16 17 18 19 20 16 H 0.000000 17 C 2.212252 0.000000 18 H 2.692508 1.081397 0.000000 19 O 2.109891 2.259501 3.257697 0.000000 20 O 3.257651 1.392866 2.109902 2.288119 0.000000 21 C 3.161858 2.244520 3.161919 1.420516 1.420526 22 H 3.563314 2.863313 3.563477 2.074921 2.074995 23 H 4.046359 3.089194 4.046377 2.062518 2.062514 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093566 1.806977 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 -0.813830 -0.705819 1.466723 2 6 0 -1.102777 -1.366427 0.286842 3 6 0 -1.103121 1.366389 0.287032 4 6 0 -0.814159 0.705632 1.466842 5 1 0 -0.370600 -1.245419 2.299859 6 1 0 -0.371207 1.245264 2.300108 7 6 0 -2.082715 -0.778865 -0.707443 8 1 0 -1.883027 -1.171990 -1.713366 9 1 0 -3.087754 -1.139745 -0.448874 10 6 0 -2.082581 0.778792 -0.707693 11 1 0 -1.882131 1.171566 -1.713607 12 1 0 -3.087732 1.139941 -0.449944 13 1 0 -0.964416 2.445361 0.238629 14 1 0 -0.963704 -2.445331 0.238035 15 6 0 0.755961 0.691868 -0.889722 16 1 0 0.450829 1.346489 -1.694581 17 6 0 0.755852 -0.691515 -0.889871 18 1 0 0.450495 -1.346018 -1.694733 19 8 0 1.797406 1.144068 -0.082937 20 8 0 1.797258 -1.144051 -0.083173 21 6 0 2.587595 -0.000066 0.207621 22 1 0 3.494804 0.000001 -0.422419 23 1 0 2.855780 -0.000203 1.267792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533658 0.9989732 0.9273672 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 649.1347015738 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\endo\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000804 0.000032 -0.000197 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586534 A.U. after 8 cycles NFock= 8 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 0.000007717 0.000000704 0.000002040 2 6 0.000002045 -0.000004603 -0.000004429 3 6 0.000006642 -0.000001953 0.000014251 4 6 -0.000013491 -0.000002647 -0.000007682 5 1 -0.000001104 -0.000000885 -0.000001394 6 1 -0.000000116 -0.000000037 -0.000000917 7 6 0.000006011 0.000007010 -0.000001455 8 1 -0.000002553 -0.000001520 -0.000001176 9 1 -0.000000019 0.000002167 -0.000004340 10 6 -0.000003462 0.000001125 0.000000029 11 1 -0.000000792 -0.000000968 -0.000000422 12 1 -0.000001350 -0.000001668 -0.000001725 13 1 -0.000000127 -0.000000180 -0.000004166 14 1 0.000002650 0.000000572 0.000008516 15 6 -0.000004826 0.000008172 -0.000023221 16 1 0.000008005 -0.000002349 0.000005638 17 6 -0.000009383 0.000006984 -0.000003436 18 1 -0.000002680 -0.000006964 -0.000006824 19 8 0.000014411 -0.000003290 0.000013838 20 8 0.000002544 -0.000008888 0.000003279 21 6 -0.000007703 0.000003202 0.000006182 22 1 -0.000000847 0.000006561 0.000002241 23 1 -0.000001575 -0.000000544 0.000005172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023221 RMS 0.000006053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011732 RMS 0.000003332 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 5 6 7 8 12 13 14 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03820 0.00021 0.00212 0.00380 0.00461 Eigenvalues --- 0.01334 0.01456 0.01473 0.01618 0.02307 Eigenvalues --- 0.02371 0.02519 0.02798 0.03154 0.03326 Eigenvalues --- 0.03618 0.04083 0.04357 0.04689 0.05151 Eigenvalues --- 0.05206 0.05477 0.06775 0.07183 0.07473 Eigenvalues --- 0.07509 0.07956 0.08545 0.09141 0.09605 Eigenvalues --- 0.10240 0.10379 0.10676 0.11392 0.11811 Eigenvalues --- 0.11871 0.12702 0.14573 0.18667 0.18969 Eigenvalues --- 0.24574 0.25491 0.25838 0.25896 0.28659 Eigenvalues --- 0.29586 0.29897 0.30415 0.31517 0.31916 Eigenvalues --- 0.31984 0.32785 0.34001 0.35271 0.35274 Eigenvalues --- 0.35973 0.36066 0.37666 0.38798 0.39177 Eigenvalues --- 0.41548 0.41612 0.43864 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56608 0.55758 0.17408 -0.17293 -0.15280 D76 R18 D1 D29 D13 1 0.15190 -0.12228 0.11890 -0.11704 -0.11284 RFO step: Lambda0=1.845302192D-09 Lambda=-6.15564886D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112357 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61303 0.00000 0.00000 0.00003 0.00003 2.61306 R2 2.66726 0.00000 0.00000 -0.00004 -0.00004 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86224 0.00000 0.00000 -0.00003 -0.00003 2.86221 R5 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R6 4.34829 0.00001 0.00000 0.00087 0.00087 4.34916 R7 2.61305 -0.00001 0.00000 0.00002 0.00002 2.61307 R8 2.86223 0.00000 0.00000 0.00003 0.00002 2.86225 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34880 0.00000 0.00000 -0.00137 -0.00137 4.34743 R11 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R12 2.07552 0.00000 0.00000 0.00002 0.00002 2.07554 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00001 0.00000 0.00003 0.00003 2.94358 R15 2.07553 0.00000 0.00000 -0.00003 -0.00003 2.07550 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04355 0.00000 0.00000 0.00001 0.00001 2.04357 R18 2.61421 -0.00001 0.00000 0.00006 0.00006 2.61427 R19 2.63208 0.00000 0.00000 0.00024 0.00024 2.63232 R20 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R21 2.63214 0.00000 0.00000 -0.00010 -0.00010 2.63203 R22 2.68439 0.00001 0.00000 0.00007 0.00008 2.68446 R23 2.68441 0.00000 0.00000 -0.00005 -0.00005 2.68435 R24 2.08725 0.00000 0.00000 0.00001 0.00001 2.08726 R25 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 A1 2.06891 0.00000 0.00000 0.00009 0.00009 2.06900 A2 2.09672 0.00000 0.00000 -0.00012 -0.00012 2.09661 A3 2.09025 0.00000 0.00000 -0.00003 -0.00003 2.09023 A4 2.10599 0.00000 0.00000 0.00034 0.00034 2.10633 A5 2.07705 0.00000 0.00000 -0.00015 -0.00015 2.07690 A6 1.69858 -0.00001 0.00000 -0.00037 -0.00037 1.69821 A7 2.02368 0.00000 0.00000 -0.00003 -0.00003 2.02365 A8 1.64397 0.00000 0.00000 -0.00039 -0.00039 1.64358 A9 1.73608 0.00000 0.00000 0.00039 0.00039 1.73647 A10 2.10610 0.00000 0.00000 -0.00028 -0.00028 2.10583 A11 2.07692 0.00000 0.00000 0.00006 0.00006 2.07698 A12 1.69856 0.00000 0.00000 0.00024 0.00024 1.69879 A13 2.02370 0.00000 0.00000 0.00000 0.00000 2.02370 A14 1.64373 0.00000 0.00000 0.00060 0.00060 1.64433 A15 1.73635 0.00000 0.00000 -0.00033 -0.00033 1.73602 A16 2.06898 0.00000 0.00000 -0.00013 -0.00013 2.06885 A17 2.09021 0.00000 0.00000 0.00005 0.00005 2.09027 A18 2.09665 0.00000 0.00000 0.00010 0.00010 2.09675 A19 1.92277 0.00000 0.00000 -0.00011 -0.00011 1.92266 A20 1.88590 0.00000 0.00000 0.00021 0.00021 1.88611 A21 1.96923 -0.00001 0.00000 -0.00011 -0.00011 1.96912 A22 1.83826 0.00000 0.00000 -0.00009 -0.00009 1.83817 A23 1.93668 0.00000 0.00000 0.00003 0.00003 1.93671 A24 1.90559 0.00000 0.00000 0.00007 0.00007 1.90566 A25 1.96915 0.00000 0.00000 0.00006 0.00005 1.96920 A26 1.92275 0.00000 0.00000 0.00005 0.00005 1.92280 A27 1.88600 0.00000 0.00000 -0.00016 -0.00016 1.88584 A28 1.93668 0.00000 0.00000 -0.00004 -0.00004 1.93664 A29 1.90560 0.00000 0.00000 0.00005 0.00005 1.90565 A30 1.83824 0.00000 0.00000 0.00005 0.00005 1.83829 A31 1.54600 0.00000 0.00000 0.00035 0.00036 1.54636 A32 1.86826 0.00001 0.00000 0.00030 0.00030 1.86856 A33 1.78512 -0.00001 0.00000 -0.00058 -0.00058 1.78454 A34 2.22087 0.00000 0.00000 -0.00005 -0.00005 2.22082 A35 2.03259 0.00000 0.00000 0.00001 0.00001 2.03260 A36 1.90158 0.00000 0.00000 -0.00004 -0.00004 1.90154 A37 1.86849 -0.00001 0.00000 -0.00030 -0.00030 1.86819 A38 1.54580 0.00001 0.00000 -0.00013 -0.00013 1.54567 A39 1.78488 0.00000 0.00000 0.00021 0.00021 1.78510 A40 2.22099 0.00000 0.00000 -0.00002 -0.00002 2.22097 A41 1.90157 0.00000 0.00000 -0.00005 -0.00005 1.90152 A42 2.03258 0.00000 0.00000 0.00021 0.00021 2.03279 A43 1.84722 0.00000 0.00000 -0.00009 -0.00009 1.84713 A44 1.84720 0.00001 0.00000 0.00002 0.00002 1.84721 A45 1.87263 -0.00001 0.00000 -0.00008 -0.00008 1.87255 A46 1.91789 0.00001 0.00000 0.00011 0.00011 1.91800 A47 1.91221 0.00000 0.00000 0.00002 0.00002 1.91223 A48 1.91799 0.00000 0.00000 -0.00011 -0.00011 1.91787 A49 1.91219 0.00000 0.00000 0.00002 0.00002 1.91221 A50 1.93004 0.00000 0.00000 0.00004 0.00004 1.93008 D1 -0.58093 0.00000 0.00000 0.00019 0.00019 -0.58073 D2 2.98722 0.00000 0.00000 -0.00022 -0.00022 2.98700 D3 1.15246 0.00000 0.00000 -0.00042 -0.00042 1.15204 D4 2.81009 0.00000 0.00000 0.00045 0.00045 2.81054 D5 0.09506 0.00000 0.00000 0.00003 0.00003 0.09509 D6 -1.73971 0.00000 0.00000 -0.00017 -0.00017 -1.73988 D7 -0.00024 0.00000 0.00000 0.00066 0.00066 0.00042 D8 -2.89316 0.00000 0.00000 0.00053 0.00053 -2.89263 D9 2.89287 0.00000 0.00000 0.00040 0.00040 2.89327 D10 -0.00005 0.00000 0.00000 0.00026 0.00026 0.00022 D11 2.72594 0.00000 0.00000 -0.00222 -0.00222 2.72372 D12 -1.55759 0.00000 0.00000 -0.00226 -0.00226 -1.55985 D13 0.55091 0.00000 0.00000 -0.00210 -0.00210 0.54882 D14 -0.82980 0.00000 0.00000 -0.00185 -0.00185 -0.83165 D15 1.16985 0.00000 0.00000 -0.00189 -0.00189 1.16797 D16 -3.00483 0.00000 0.00000 -0.00172 -0.00172 -3.00655 D17 0.96192 0.00000 0.00000 -0.00161 -0.00161 0.96032 D18 2.96158 0.00000 0.00000 -0.00165 -0.00165 2.95993 D19 -1.21310 0.00000 0.00000 -0.00148 -0.00148 -1.21458 D20 -0.99635 0.00000 0.00000 -0.00117 -0.00117 -0.99752 D21 3.03999 0.00000 0.00000 -0.00104 -0.00104 3.03895 D22 1.00169 0.00000 0.00000 -0.00124 -0.00124 1.00045 D23 1.12716 0.00000 0.00000 -0.00096 -0.00096 1.12620 D24 -1.11969 0.00000 0.00000 -0.00083 -0.00083 -1.12052 D25 3.12520 0.00000 0.00000 -0.00103 -0.00103 3.12416 D26 -3.11058 0.00000 0.00000 -0.00101 -0.00101 -3.11159 D27 0.92575 0.00001 0.00000 -0.00088 -0.00088 0.92488 D28 -1.11254 0.00000 0.00000 -0.00108 -0.00108 -1.11363 D29 0.58099 0.00000 0.00000 0.00026 0.00026 0.58125 D30 -2.81023 0.00000 0.00000 0.00039 0.00039 -2.80983 D31 -2.98716 0.00000 0.00000 -0.00030 -0.00030 -2.98746 D32 -0.09518 0.00000 0.00000 -0.00017 -0.00017 -0.09536 D33 -1.15213 0.00000 0.00000 -0.00053 -0.00053 -1.15266 D34 1.73985 0.00000 0.00000 -0.00040 -0.00040 1.73944 D35 -0.55003 0.00000 0.00000 -0.00216 -0.00216 -0.55219 D36 -2.72499 0.00000 0.00000 -0.00218 -0.00218 -2.72717 D37 1.55851 0.00000 0.00000 -0.00217 -0.00217 1.55633 D38 3.00574 0.00000 0.00000 -0.00163 -0.00163 3.00411 D39 0.83078 0.00000 0.00000 -0.00165 -0.00165 0.82913 D40 -1.16891 0.00000 0.00000 -0.00164 -0.00164 -1.17055 D41 1.21383 0.00000 0.00000 -0.00157 -0.00157 1.21226 D42 -0.96113 0.00000 0.00000 -0.00158 -0.00158 -0.96272 D43 -2.96082 0.00000 0.00000 -0.00158 -0.00158 -2.96240 D44 -3.03986 0.00000 0.00000 -0.00092 -0.00092 -3.04078 D45 0.99658 0.00000 0.00000 -0.00107 -0.00107 0.99552 D46 -1.00148 0.00000 0.00000 -0.00088 -0.00088 -1.00236 D47 1.11975 0.00000 0.00000 -0.00080 -0.00080 1.11895 D48 -1.12699 0.00000 0.00000 -0.00094 -0.00094 -1.12793 D49 -3.12505 0.00000 0.00000 -0.00076 -0.00076 -3.12581 D50 -0.92571 0.00000 0.00000 -0.00087 -0.00087 -0.92658 D51 3.11074 0.00000 0.00000 -0.00102 -0.00102 3.10972 D52 1.11267 0.00000 0.00000 -0.00083 -0.00083 1.11184 D53 -0.00061 0.00000 0.00000 0.00283 0.00283 0.00222 D54 2.16671 0.00000 0.00000 0.00290 0.00290 2.16961 D55 -2.09793 0.00000 0.00000 0.00296 0.00296 -2.09497 D56 -2.16802 0.00000 0.00000 0.00303 0.00303 -2.16499 D57 -0.00069 0.00000 0.00000 0.00310 0.00310 0.00241 D58 2.01785 0.00000 0.00000 0.00316 0.00316 2.02101 D59 2.09662 0.00000 0.00000 0.00308 0.00308 2.09970 D60 -2.01924 0.00000 0.00000 0.00315 0.00315 -2.01609 D61 -0.00070 0.00000 0.00000 0.00321 0.00321 0.00251 D62 -0.00018 0.00000 0.00000 0.00135 0.00135 0.00118 D63 1.77248 0.00001 0.00000 0.00091 0.00091 1.77339 D64 -1.91823 0.00001 0.00000 0.00127 0.00127 -1.91696 D65 -1.77285 0.00000 0.00000 0.00065 0.00065 -1.77220 D66 -0.00019 0.00000 0.00000 0.00021 0.00021 0.00002 D67 2.59228 0.00001 0.00000 0.00057 0.00057 2.59285 D68 1.91805 -0.00001 0.00000 0.00081 0.00081 1.91885 D69 -2.59248 0.00000 0.00000 0.00037 0.00037 -2.59211 D70 -0.00001 0.00000 0.00000 0.00072 0.00072 0.00072 D71 2.16057 0.00000 0.00000 -0.00012 -0.00012 2.16045 D72 -2.47174 -0.00001 0.00000 -0.00001 -0.00001 -2.47175 D73 0.18708 0.00000 0.00000 -0.00017 -0.00017 0.18691 D74 -2.16070 0.00001 0.00000 -0.00074 -0.00073 -2.16144 D75 -0.18706 0.00000 0.00000 -0.00099 -0.00099 -0.18805 D76 2.47197 0.00000 0.00000 -0.00075 -0.00075 2.47122 D77 -0.30129 0.00000 0.00000 -0.00044 -0.00044 -0.30173 D78 1.78343 0.00000 0.00000 -0.00056 -0.00056 1.78287 D79 -2.37589 0.00000 0.00000 -0.00043 -0.00043 -2.37632 D80 0.30128 0.00000 0.00000 0.00089 0.00089 0.30217 D81 -1.78338 0.00000 0.00000 0.00087 0.00087 -1.78250 D82 2.37589 0.00000 0.00000 0.00088 0.00088 2.37678 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.005161 0.001800 NO RMS Displacement 0.001124 0.001200 YES Predicted change in Energy=-2.985394D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784921 0.707363 1.528851 2 6 0 1.107443 1.367417 0.357374 3 6 0 1.108091 -1.365342 0.359068 4 6 0 0.784987 -0.704068 1.529709 5 1 0 0.318033 1.247448 2.348644 6 1 0 0.317981 -1.243242 2.350034 7 6 0 2.114929 0.779561 -0.608782 8 1 0 1.942239 1.170908 -1.620392 9 1 0 3.112156 1.142064 -0.323615 10 6 0 2.116507 -0.778111 -0.606533 11 1 0 1.947050 -1.172644 -1.617429 12 1 0 3.113748 -1.137758 -0.317818 13 1 0 0.970983 -2.444350 0.307104 14 1 0 0.969735 2.446297 0.304242 15 6 0 -0.715686 -0.692495 -0.871258 16 1 0 -0.386812 -1.346656 -1.667099 17 6 0 -0.717215 0.690917 -0.871348 18 1 0 -0.389845 1.345827 -1.667179 19 8 0 -1.779529 -1.145978 -0.094770 20 8 0 -1.781392 1.142080 -0.094237 21 6 0 -2.578906 -0.002626 0.173036 22 1 0 -3.467345 -0.003104 -0.483217 23 1 0 -2.877878 -0.003091 1.224942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382770 0.000000 3 C 2.401861 2.732760 0.000000 4 C 1.411432 2.401958 1.382779 0.000000 5 H 1.087077 2.145395 3.377762 2.167284 0.000000 6 H 2.167310 3.377793 2.145489 1.087076 2.490690 7 C 2.518652 1.514615 2.559505 2.922849 3.492008 8 H 3.387033 2.155703 3.323647 3.844204 4.289190 9 H 3.006097 2.129179 3.281679 3.501247 3.867712 10 C 2.922263 2.559417 1.514639 2.518324 4.008799 11 H 3.845003 3.325161 2.155812 3.387393 4.923442 12 H 3.498298 3.279793 2.128997 3.004092 4.540402 13 H 3.385348 3.814541 1.088925 2.134933 4.268911 14 H 2.134881 1.088930 3.814543 3.385366 2.457953 15 C 3.157839 3.012735 2.300562 2.831394 3.898682 16 H 3.975682 3.701011 2.518022 3.464911 4.832429 17 C 2.831543 2.301475 3.012286 3.157161 3.427800 18 H 3.464437 2.518165 3.701342 3.975223 4.078922 19 O 3.556321 3.854374 2.931286 3.067728 4.012297 20 O 3.067468 2.932593 3.852501 3.554120 3.222787 21 C 3.695627 3.937026 3.935169 3.694369 3.832520 22 H 4.757620 4.849083 4.847654 4.756632 4.890030 23 H 3.743422 4.302762 4.300397 3.741769 3.611150 6 7 8 9 10 6 H 0.000000 7 C 4.009407 0.000000 8 H 4.922460 1.098330 0.000000 9 H 4.543731 1.098723 1.746760 0.000000 10 C 3.491751 1.557674 2.203850 2.181383 0.000000 11 H 4.289476 2.203783 2.343559 2.896429 1.098309 12 H 3.865859 2.181379 2.898116 2.279830 1.098723 13 H 2.458177 3.541336 4.210542 4.224310 2.218853 14 H 4.268811 2.218804 2.505314 2.585575 3.541384 15 C 3.427610 3.201284 3.331371 4.279941 2.845826 16 H 4.079801 3.449571 3.429984 4.499051 2.777526 17 C 3.897422 2.845669 2.804309 3.894564 3.202834 18 H 4.831387 2.777545 2.339103 3.756421 3.452229 19 O 3.222743 4.374781 4.641878 5.405191 3.946685 20 O 4.008939 3.946833 4.024351 4.898921 4.375294 21 C 3.830197 4.822359 5.003430 5.826249 4.822449 22 H 4.888143 5.638271 5.651111 6.680323 5.638727 23 H 3.607953 5.376171 5.719067 6.292052 5.375764 11 12 13 14 15 11 H 0.000000 12 H 1.746823 0.000000 13 H 2.504749 2.586339 0.000000 14 H 4.212446 4.222464 4.890648 0.000000 15 C 2.806684 3.894755 2.702293 3.751594 0.000000 16 H 2.340867 3.757408 2.635529 4.484741 1.081409 17 C 3.335836 4.280972 3.750822 2.703548 1.383413 18 H 3.436023 4.501571 4.484985 2.635526 2.212334 19 O 4.025741 4.898365 3.067995 4.541156 1.392962 20 O 4.645357 5.404632 4.538626 3.070581 2.259460 21 C 5.005895 5.825442 4.310651 4.313617 2.244563 22 H 5.654196 6.680238 5.126699 5.129067 2.863121 23 H 5.720739 6.290243 4.649291 4.653098 3.089403 16 17 18 19 20 16 H 0.000000 17 C 2.212259 0.000000 18 H 2.692485 1.081400 0.000000 19 O 2.110012 2.259595 3.257727 0.000000 20 O 3.257692 1.392811 2.109991 2.288059 0.000000 21 C 3.161928 2.244468 3.161757 1.420555 1.420499 22 H 3.563199 2.862783 3.562637 2.075036 2.074895 23 H 4.046539 3.089425 4.046511 2.062571 2.062507 21 22 23 21 C 0.000000 22 H 1.104532 0.000000 23 H 1.093568 1.807008 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 -0.814341 -0.706974 1.466208 2 6 0 -1.103849 -1.366551 0.285871 3 6 0 -1.101866 1.366207 0.287997 4 6 0 -0.813048 0.704456 1.467296 5 1 0 -0.371638 -1.247631 2.298939 6 1 0 -0.369184 1.243057 2.300740 7 6 0 -2.082692 -0.777571 -0.708627 8 1 0 -1.881503 -1.168949 -1.714945 9 1 0 -3.088028 -1.139131 -0.452178 10 6 0 -2.082807 0.780101 -0.706168 11 1 0 -1.884100 1.174606 -1.711735 12 1 0 -3.087550 1.140691 -0.446054 13 1 0 -0.962269 2.445087 0.240155 14 1 0 -0.965735 -2.445559 0.236525 15 6 0 0.755716 0.691733 -0.889739 16 1 0 0.450397 1.346326 -1.694558 17 6 0 0.755891 -0.691680 -0.890012 18 1 0 0.450792 -1.346159 -1.694995 19 8 0 1.797344 1.144062 -0.083045 20 8 0 1.796948 -1.143997 -0.082836 21 6 0 2.587608 -0.000113 0.207341 22 1 0 3.494465 -0.000421 -0.423214 23 1 0 2.856351 -0.000086 1.267374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534593 0.9990472 0.9274219 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 649.1453213104 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\endo\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000332 -0.000042 0.000114 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586490 A.U. after 8 cycles NFock= 8 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 -0.000003977 0.000001783 -0.000006938 2 6 -0.000005569 0.000004188 0.000010484 3 6 0.000004577 -0.000004712 -0.000005489 4 6 0.000002929 0.000001659 0.000001161 5 1 0.000001996 0.000000743 0.000000793 6 1 0.000001457 0.000001158 -0.000000026 7 6 -0.000002521 -0.000008997 -0.000000592 8 1 0.000000593 -0.000000692 -0.000002308 9 1 -0.000000240 -0.000003089 0.000002723 10 6 -0.000000797 0.000003346 -0.000005137 11 1 -0.000003674 0.000001846 -0.000002659 12 1 0.000002181 0.000002561 -0.000002221 13 1 0.000000380 -0.000000159 0.000002426 14 1 0.000000601 0.000000001 -0.000002522 15 6 -0.000027253 -0.000002913 0.000022433 16 1 -0.000008812 0.000001461 -0.000001848 17 6 0.000012796 -0.000020867 0.000002116 18 1 -0.000001476 0.000003088 0.000003289 19 8 0.000006297 0.000027981 -0.000011427 20 8 -0.000001015 0.000026952 0.000001677 21 6 0.000018110 -0.000023175 -0.000010996 22 1 -0.000000978 -0.000012940 0.000005226 23 1 0.000004394 0.000000777 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027981 RMS 0.000008823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033538 RMS 0.000004842 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 5 6 7 8 12 13 14 17 18 19 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 --- -0.03795 0.00061 0.00214 0.00384 0.00454 Eigenvalues --- 0.01332 0.01455 0.01469 0.01617 0.02292 Eigenvalues --- 0.02351 0.02514 0.02783 0.03137 0.03308 Eigenvalues --- 0.03617 0.04083 0.04356 0.04685 0.05124 Eigenvalues --- 0.05204 0.05471 0.06526 0.07156 0.07464 Eigenvalues --- 0.07507 0.07956 0.08545 0.09113 0.09594 Eigenvalues --- 0.10284 0.10378 0.10675 0.11408 0.11812 Eigenvalues --- 0.11871 0.12701 0.14573 0.18669 0.18953 Eigenvalues --- 0.24619 0.25476 0.25838 0.25896 0.28657 Eigenvalues --- 0.29592 0.29898 0.30415 0.31517 0.31914 Eigenvalues --- 0.31959 0.32795 0.34007 0.35271 0.35274 Eigenvalues --- 0.35973 0.36066 0.37716 0.38798 0.39192 Eigenvalues --- 0.41548 0.41605 0.43864 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56720 0.55617 0.17607 -0.17272 -0.15496 D76 R18 D1 D29 D65 1 0.15214 -0.12217 0.11793 -0.11672 0.11268 RFO step: Lambda0=3.862982503D-11 Lambda=-9.02396104D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084655 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 -0.00001 0.00000 0.00000 0.00000 2.61305 R2 2.66722 0.00000 0.00000 0.00001 0.00001 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86221 0.00000 0.00000 0.00003 0.00003 2.86224 R5 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R6 4.34916 0.00000 0.00000 -0.00083 -0.00083 4.34833 R7 2.61307 0.00000 0.00000 -0.00002 -0.00002 2.61306 R8 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86223 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34743 0.00000 0.00000 0.00099 0.00099 4.34842 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07554 0.00000 0.00000 -0.00002 -0.00002 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94358 -0.00001 0.00000 -0.00002 -0.00002 2.94355 R15 2.07550 0.00000 0.00000 0.00002 0.00002 2.07552 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R18 2.61427 0.00000 0.00000 -0.00003 -0.00003 2.61424 R19 2.63232 -0.00003 0.00000 -0.00019 -0.00019 2.63213 R20 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R21 2.63203 0.00000 0.00000 0.00009 0.00009 2.63212 R22 2.68446 -0.00003 0.00000 -0.00007 -0.00007 2.68439 R23 2.68435 0.00001 0.00000 0.00004 0.00004 2.68440 R24 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08726 R25 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06900 0.00000 0.00000 -0.00006 -0.00006 2.06893 A2 2.09661 0.00000 0.00000 0.00007 0.00007 2.09668 A3 2.09023 0.00000 0.00000 0.00002 0.00002 2.09024 A4 2.10633 0.00000 0.00000 -0.00025 -0.00025 2.10608 A5 2.07690 0.00000 0.00000 0.00006 0.00006 2.07696 A6 1.69821 0.00000 0.00000 0.00028 0.00028 1.69850 A7 2.02365 0.00000 0.00000 0.00003 0.00003 2.02368 A8 1.64358 0.00000 0.00000 0.00033 0.00033 1.64391 A9 1.73647 0.00000 0.00000 -0.00023 -0.00023 1.73624 A10 2.10583 0.00000 0.00000 0.00022 0.00022 2.10605 A11 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07695 A12 1.69879 0.00000 0.00000 -0.00026 -0.00026 1.69853 A13 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02369 A14 1.64433 0.00000 0.00000 -0.00041 -0.00041 1.64392 A15 1.73602 0.00000 0.00000 0.00024 0.00024 1.73625 A16 2.06885 0.00000 0.00000 0.00009 0.00009 2.06894 A17 2.09027 0.00000 0.00000 -0.00003 -0.00003 2.09024 A18 2.09675 0.00000 0.00000 -0.00007 -0.00007 2.09668 A19 1.92266 0.00000 0.00000 0.00008 0.00008 1.92274 A20 1.88611 0.00000 0.00000 -0.00014 -0.00014 1.88597 A21 1.96912 0.00001 0.00000 0.00006 0.00006 1.96918 A22 1.83817 0.00000 0.00000 0.00007 0.00007 1.83824 A23 1.93671 0.00000 0.00000 -0.00004 -0.00004 1.93667 A24 1.90566 0.00000 0.00000 -0.00004 -0.00004 1.90562 A25 1.96920 0.00000 0.00000 -0.00003 -0.00003 1.96917 A26 1.92280 0.00000 0.00000 -0.00005 -0.00005 1.92275 A27 1.88584 0.00000 0.00000 0.00012 0.00012 1.88596 A28 1.93664 0.00000 0.00000 0.00003 0.00003 1.93667 A29 1.90565 0.00000 0.00000 -0.00003 -0.00003 1.90562 A30 1.83829 0.00000 0.00000 -0.00004 -0.00004 1.83825 A31 1.54636 0.00000 0.00000 -0.00029 -0.00029 1.54607 A32 1.86856 0.00000 0.00000 -0.00020 -0.00020 1.86835 A33 1.78454 0.00000 0.00000 0.00032 0.00032 1.78485 A34 2.22082 0.00000 0.00000 0.00007 0.00007 2.22089 A35 2.03260 0.00000 0.00000 0.00003 0.00003 2.03263 A36 1.90154 0.00000 0.00000 0.00002 0.00002 1.90156 A37 1.86819 0.00000 0.00000 0.00021 0.00021 1.86840 A38 1.54567 0.00000 0.00000 0.00028 0.00028 1.54595 A39 1.78510 0.00000 0.00000 -0.00020 -0.00020 1.78489 A40 2.22097 0.00000 0.00000 -0.00006 -0.00006 2.22091 A41 1.90152 0.00000 0.00000 0.00003 0.00003 1.90155 A42 2.03279 0.00000 0.00000 -0.00015 -0.00015 2.03264 A43 1.84713 0.00000 0.00000 0.00008 0.00008 1.84721 A44 1.84721 -0.00002 0.00000 0.00000 0.00000 1.84721 A45 1.87255 0.00001 0.00000 0.00005 0.00005 1.87260 A46 1.91800 -0.00001 0.00000 -0.00005 -0.00005 1.91795 A47 1.91223 0.00000 0.00000 -0.00003 -0.00003 1.91221 A48 1.91787 0.00001 0.00000 0.00008 0.00008 1.91795 A49 1.91221 -0.00001 0.00000 -0.00001 -0.00001 1.91220 A50 1.93008 0.00000 0.00000 -0.00004 -0.00004 1.93004 D1 -0.58073 0.00000 0.00000 -0.00021 -0.00021 -0.58095 D2 2.98700 0.00000 0.00000 0.00022 0.00022 2.98722 D3 1.15204 0.00000 0.00000 0.00030 0.00030 1.15234 D4 2.81054 0.00000 0.00000 -0.00034 -0.00034 2.81019 D5 0.09509 0.00000 0.00000 0.00009 0.00009 0.09517 D6 -1.73988 0.00000 0.00000 0.00017 0.00017 -1.73971 D7 0.00042 0.00000 0.00000 -0.00040 -0.00040 0.00002 D8 -2.89263 0.00000 0.00000 -0.00034 -0.00034 -2.89297 D9 2.89327 0.00000 0.00000 -0.00026 -0.00026 2.89301 D10 0.00022 0.00000 0.00000 -0.00020 -0.00020 0.00002 D11 2.72372 0.00000 0.00000 0.00162 0.00162 2.72534 D12 -1.55985 0.00000 0.00000 0.00167 0.00167 -1.55818 D13 0.54882 0.00000 0.00000 0.00156 0.00156 0.55038 D14 -0.83165 0.00000 0.00000 0.00121 0.00121 -0.83044 D15 1.16797 0.00000 0.00000 0.00126 0.00126 1.16923 D16 -3.00655 0.00000 0.00000 0.00116 0.00116 -3.00539 D17 0.96032 0.00000 0.00000 0.00113 0.00113 0.96144 D18 2.95993 0.00000 0.00000 0.00118 0.00118 2.96111 D19 -1.21458 0.00000 0.00000 0.00107 0.00107 -1.21351 D20 -0.99752 0.00000 0.00000 0.00091 0.00091 -0.99661 D21 3.03895 0.00000 0.00000 0.00082 0.00082 3.03977 D22 1.00045 0.00000 0.00000 0.00093 0.00093 1.00138 D23 1.12620 0.00000 0.00000 0.00077 0.00077 1.12697 D24 -1.12052 0.00000 0.00000 0.00068 0.00068 -1.11984 D25 3.12416 0.00000 0.00000 0.00079 0.00079 3.12495 D26 -3.11159 0.00000 0.00000 0.00083 0.00083 -3.11076 D27 0.92488 0.00000 0.00000 0.00074 0.00074 0.92562 D28 -1.11363 0.00000 0.00000 0.00085 0.00085 -1.11278 D29 0.58125 0.00000 0.00000 -0.00027 -0.00027 0.58098 D30 -2.80983 0.00000 0.00000 -0.00032 -0.00032 -2.81015 D31 -2.98746 0.00000 0.00000 0.00022 0.00022 -2.98724 D32 -0.09536 0.00000 0.00000 0.00017 0.00017 -0.09519 D33 -1.15266 0.00000 0.00000 0.00033 0.00033 -1.15233 D34 1.73944 0.00000 0.00000 0.00028 0.00028 1.73972 D35 -0.55219 0.00000 0.00000 0.00161 0.00161 -0.55058 D36 -2.72717 0.00000 0.00000 0.00163 0.00163 -2.72554 D37 1.55633 0.00000 0.00000 0.00164 0.00164 1.55797 D38 3.00411 0.00000 0.00000 0.00115 0.00115 3.00526 D39 0.82913 0.00000 0.00000 0.00117 0.00117 0.83030 D40 -1.17055 0.00000 0.00000 0.00117 0.00117 -1.16938 D41 1.21226 0.00000 0.00000 0.00109 0.00109 1.21335 D42 -0.96272 0.00000 0.00000 0.00111 0.00111 -0.96161 D43 -2.96240 0.00000 0.00000 0.00112 0.00112 -2.96128 D44 -3.04078 0.00000 0.00000 0.00080 0.00080 -3.03998 D45 0.99552 0.00000 0.00000 0.00087 0.00087 0.99639 D46 -1.00236 0.00000 0.00000 0.00079 0.00079 -1.00157 D47 1.11895 0.00000 0.00000 0.00069 0.00069 1.11965 D48 -1.12793 0.00000 0.00000 0.00077 0.00077 -1.12716 D49 -3.12581 0.00000 0.00000 0.00068 0.00068 -3.12513 D50 -0.92658 0.00000 0.00000 0.00075 0.00075 -0.92583 D51 3.10972 0.00000 0.00000 0.00083 0.00083 3.11055 D52 1.11184 0.00000 0.00000 0.00074 0.00074 1.11258 D53 0.00222 0.00000 0.00000 -0.00209 -0.00209 0.00013 D54 2.16961 0.00000 0.00000 -0.00215 -0.00215 2.16746 D55 -2.09497 0.00000 0.00000 -0.00220 -0.00220 -2.09717 D56 -2.16499 0.00000 0.00000 -0.00220 -0.00220 -2.16719 D57 0.00241 0.00000 0.00000 -0.00227 -0.00227 0.00014 D58 2.02101 0.00000 0.00000 -0.00232 -0.00232 2.01869 D59 2.09970 0.00000 0.00000 -0.00225 -0.00225 2.09745 D60 -2.01609 0.00000 0.00000 -0.00231 -0.00231 -2.01840 D61 0.00251 0.00000 0.00000 -0.00236 -0.00236 0.00015 D62 0.00118 0.00000 0.00000 -0.00106 -0.00106 0.00012 D63 1.77339 0.00000 0.00000 -0.00053 -0.00053 1.77286 D64 -1.91696 0.00000 0.00000 -0.00094 -0.00094 -1.91790 D65 -1.77220 0.00000 0.00000 -0.00053 -0.00053 -1.77273 D66 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D67 2.59285 0.00000 0.00000 -0.00041 -0.00041 2.59244 D68 1.91885 0.00000 0.00000 -0.00078 -0.00078 1.91807 D69 -2.59211 0.00000 0.00000 -0.00026 -0.00026 -2.59237 D70 0.00072 0.00000 0.00000 -0.00066 -0.00066 0.00005 D71 2.16045 0.00000 0.00000 0.00014 0.00014 2.16059 D72 -2.47175 0.00000 0.00000 -0.00002 -0.00002 -2.47177 D73 0.18691 0.00000 0.00000 0.00021 0.00021 0.18712 D74 -2.16144 0.00000 0.00000 0.00069 0.00069 -2.16075 D75 -0.18805 0.00000 0.00000 0.00084 0.00084 -0.18721 D76 2.47122 0.00000 0.00000 0.00052 0.00052 2.47174 D77 -0.30173 0.00000 0.00000 0.00030 0.00030 -0.30142 D78 1.78287 0.00001 0.00000 0.00040 0.00040 1.78327 D79 -2.37632 0.00000 0.00000 0.00030 0.00030 -2.37602 D80 0.30217 0.00000 0.00000 -0.00072 -0.00072 0.30146 D81 -1.78250 0.00000 0.00000 -0.00073 -0.00073 -1.78323 D82 2.37678 0.00000 0.00000 -0.00072 -0.00072 2.37606 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003909 0.001800 NO RMS Displacement 0.000847 0.001200 YES Predicted change in Energy=-4.510017D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784397 0.707189 1.528788 2 6 0 1.106771 1.367286 0.357294 3 6 0 1.108711 -1.365501 0.359175 4 6 0 0.785385 -0.704248 1.529754 5 1 0 0.317081 1.247050 2.348485 6 1 0 0.318810 -1.243634 2.350187 7 6 0 2.115117 0.779770 -0.608195 8 1 0 1.943719 1.171837 -1.619736 9 1 0 3.112101 1.141777 -0.321546 10 6 0 2.116296 -0.777890 -0.607050 11 1 0 1.945635 -1.171701 -1.618037 12 1 0 3.113784 -1.137964 -0.319719 13 1 0 0.972069 -2.444577 0.307367 14 1 0 0.968602 2.446096 0.303991 15 6 0 -0.715932 -0.692928 -0.870999 16 1 0 -0.387279 -1.347686 -1.666431 17 6 0 -0.716953 0.690467 -0.871819 18 1 0 -0.389281 1.344788 -1.668014 19 8 0 -1.779703 -1.145608 -0.094122 20 8 0 -1.781350 1.142484 -0.095420 21 6 0 -2.578837 -0.001986 0.173068 22 1 0 -3.467560 -0.003003 -0.482792 23 1 0 -2.877388 -0.001600 1.225095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382769 0.000000 3 C 2.401920 2.732788 0.000000 4 C 1.411438 2.401917 1.382770 0.000000 5 H 1.087078 2.145439 3.377788 2.167300 0.000000 6 H 2.167298 3.377782 2.145442 1.087078 2.490685 7 C 2.518487 1.514631 2.559462 2.922554 3.491882 8 H 3.387201 2.155767 3.324366 3.844571 4.289335 9 H 3.005131 2.129091 3.280762 3.499819 3.866819 10 C 2.922536 2.559469 1.514629 2.518468 4.009082 11 H 3.844634 3.324467 2.155775 3.387223 4.922991 12 H 3.499659 3.280659 2.129082 3.005014 4.541933 13 H 3.385369 3.814570 1.088926 2.134907 4.268873 14 H 2.134913 1.088927 3.814570 3.385370 2.458078 15 C 3.157577 3.012546 2.301087 2.831554 3.898167 16 H 3.975520 3.701179 2.518210 3.464788 4.832011 17 C 2.831474 2.301038 3.012540 3.157500 3.427736 18 H 3.464620 2.518045 3.701235 3.975438 4.079309 19 O 3.555460 3.853589 2.932024 3.067808 4.010940 20 O 3.067668 2.932018 3.853452 3.555240 3.222890 21 C 3.694894 3.936058 3.935964 3.694828 3.831301 22 H 4.757096 4.848500 4.848460 4.757061 4.888995 23 H 3.742095 4.301215 4.301049 3.741982 3.609122 6 7 8 9 10 6 H 0.000000 7 C 4.009103 0.000000 8 H 4.922918 1.098322 0.000000 9 H 4.542116 1.098724 1.746803 0.000000 10 C 3.491864 1.557661 2.203805 2.181345 0.000000 11 H 4.289351 2.203802 2.343540 2.897191 1.098320 12 H 3.866710 2.181343 2.897288 2.279743 1.098724 13 H 2.458073 3.541360 4.211447 4.223412 2.218842 14 H 4.268870 2.218834 2.505058 2.585949 3.541367 15 C 3.427828 3.201991 3.333421 4.280407 2.845769 16 H 4.079535 3.450786 3.432744 4.500201 2.777561 17 C 3.898061 2.845715 2.805401 3.894630 3.202105 18 H 4.831900 2.777494 2.339900 3.756843 3.450989 19 O 3.223044 4.375040 4.643481 5.404960 3.946785 20 O 4.010638 3.946765 4.024989 4.898673 4.375070 21 C 3.831173 4.822315 5.004550 5.825772 4.822331 22 H 4.888919 5.638683 5.652861 6.680454 5.638736 23 H 3.608900 5.375555 5.719536 6.290738 5.375523 11 12 13 14 15 11 H 0.000000 12 H 1.746808 0.000000 13 H 2.505040 2.586005 0.000000 14 H 4.211560 4.223305 4.890675 0.000000 15 C 2.805571 3.894700 2.702993 3.751230 0.000000 16 H 2.340043 3.757001 2.635693 4.484837 1.081403 17 C 3.333750 4.280482 3.751237 2.702935 1.383396 18 H 3.433228 4.500380 4.484941 2.635437 2.212288 19 O 4.025064 4.898690 3.069326 4.540045 1.392862 20 O 4.643730 5.404913 4.539885 3.069392 2.259508 21 C 5.004711 5.825737 4.311985 4.312142 2.244525 22 H 5.653081 6.680481 5.127957 5.128026 2.863243 23 H 5.719623 6.290621 4.650664 4.650944 3.089245 16 17 18 19 20 16 H 0.000000 17 C 2.212275 0.000000 18 H 2.692475 1.081402 0.000000 19 O 2.109937 2.259518 3.257680 0.000000 20 O 3.257676 1.392859 2.109937 2.288092 0.000000 21 C 3.161896 2.244525 3.161888 1.420519 1.420522 22 H 3.563328 2.863230 3.563298 2.074963 2.074971 23 H 4.046419 3.089253 4.046420 2.062523 2.062519 21 22 23 21 C 0.000000 22 H 1.104529 0.000000 23 H 1.093569 1.806982 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 -0.813748 -0.705877 1.466686 2 6 0 -1.102910 -1.366415 0.286802 3 6 0 -1.102819 1.366373 0.287095 4 6 0 -0.813687 0.705560 1.466833 5 1 0 -0.370534 -1.245609 2.299746 6 1 0 -0.370412 1.245076 2.300001 7 6 0 -2.082716 -0.778708 -0.707525 8 1 0 -1.882689 -1.171492 -1.713518 9 1 0 -3.087783 -1.139804 -0.449373 10 6 0 -2.082739 0.778953 -0.707287 11 1 0 -1.882866 1.172048 -1.713187 12 1 0 -3.087779 1.139938 -0.448873 13 1 0 -0.963925 2.445317 0.238622 14 1 0 -0.964092 -2.445358 0.238087 15 6 0 0.755826 0.691723 -0.889889 16 1 0 0.450610 1.346264 -1.694782 17 6 0 0.755815 -0.691672 -0.889904 18 1 0 0.450603 -1.346212 -1.694798 19 8 0 1.797234 1.144061 -0.083089 20 8 0 1.797172 -1.144031 -0.083057 21 6 0 2.587507 -0.000001 0.207542 22 1 0 3.494668 -0.000029 -0.422572 23 1 0 2.855777 0.000002 1.267695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534153 0.9990429 0.9274226 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 649.1442599170 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\endo\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000317 0.000008 -0.000100 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586541 A.U. after 8 cycles NFock= 8 Conv=0.27D-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 0.000001299 0.000000509 -0.000000218 2 6 0.000001441 -0.000000066 0.000000816 3 6 0.000002008 -0.000001149 0.000002010 4 6 -0.000001644 -0.000000994 -0.000001882 5 1 0.000000817 -0.000000180 -0.000000253 6 1 0.000000799 0.000000088 -0.000000300 7 6 -0.000000232 0.000000774 -0.000001637 8 1 -0.000000951 -0.000000031 -0.000000964 9 1 -0.000000387 0.000000289 -0.000001635 10 6 -0.000001226 0.000000305 -0.000001070 11 1 -0.000001039 0.000000193 -0.000000904 12 1 -0.000000324 -0.000000484 -0.000001860 13 1 0.000000293 -0.000000068 -0.000000784 14 1 0.000000814 0.000000123 0.000000862 15 6 -0.000003358 0.000001561 -0.000001117 16 1 0.000000338 -0.000000473 0.000001398 17 6 -0.000003099 0.000000560 -0.000001563 18 1 -0.000001501 -0.000001340 -0.000001225 19 8 0.000003645 -0.000001294 0.000002235 20 8 0.000000896 0.000000795 0.000001586 21 6 0.000000393 0.000000602 0.000001983 22 1 0.000000393 0.000000357 0.000002071 23 1 0.000000625 -0.000000076 0.000002450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003645 RMS 0.000001297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002963 RMS 0.000000727 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 5 6 7 8 12 13 14 17 18 19 20 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 --- -0.03778 0.00059 0.00213 0.00382 0.00444 Eigenvalues --- 0.01335 0.01454 0.01471 0.01617 0.02297 Eigenvalues --- 0.02357 0.02510 0.02760 0.03135 0.03285 Eigenvalues --- 0.03618 0.04083 0.04355 0.04688 0.05095 Eigenvalues --- 0.05203 0.05468 0.06351 0.07137 0.07458 Eigenvalues --- 0.07506 0.07957 0.08544 0.09095 0.09592 Eigenvalues --- 0.10329 0.10387 0.10675 0.11417 0.11812 Eigenvalues --- 0.11871 0.12705 0.14573 0.18672 0.18938 Eigenvalues --- 0.24657 0.25473 0.25847 0.25896 0.28656 Eigenvalues --- 0.29600 0.29898 0.30415 0.31517 0.31910 Eigenvalues --- 0.31943 0.32804 0.34013 0.35271 0.35274 Eigenvalues --- 0.35973 0.36066 0.37753 0.38798 0.39206 Eigenvalues --- 0.41548 0.41599 0.43863 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.57004 0.55370 0.17546 -0.17354 -0.15469 D76 R18 D1 D29 D35 1 0.15280 -0.12204 0.11723 -0.11682 0.11229 RFO step: Lambda0=1.146125729D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34833 0.00000 0.00000 -0.00004 -0.00004 4.34829 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34842 0.00000 0.00000 -0.00003 -0.00003 4.34839 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R18 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R19 2.63213 0.00000 0.00000 0.00000 0.00000 2.63212 R20 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R22 2.68439 0.00000 0.00000 0.00001 0.00001 2.68440 R23 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A5 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A6 1.69850 0.00000 0.00000 0.00000 0.00000 1.69850 A7 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A8 1.64391 0.00000 0.00000 0.00003 0.00003 1.64394 A9 1.73624 0.00000 0.00000 0.00001 0.00001 1.73625 A10 2.10605 0.00000 0.00000 0.00002 0.00002 2.10607 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 1.69853 0.00000 0.00000 -0.00003 -0.00003 1.69849 A13 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02369 A14 1.64392 0.00000 0.00000 0.00000 0.00000 1.64392 A15 1.73625 0.00000 0.00000 0.00001 0.00001 1.73627 A16 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A20 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A21 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A22 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A23 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A27 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A28 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A29 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A30 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A31 1.54607 0.00000 0.00000 -0.00002 -0.00002 1.54605 A32 1.86835 0.00000 0.00000 0.00001 0.00001 1.86837 A33 1.78485 0.00000 0.00000 -0.00001 -0.00001 1.78484 A34 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A35 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A36 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A37 1.86840 0.00000 0.00000 -0.00001 -0.00001 1.86840 A38 1.54595 0.00000 0.00000 0.00007 0.00007 1.54602 A39 1.78489 0.00000 0.00000 -0.00005 -0.00005 1.78485 A40 2.22091 0.00000 0.00000 -0.00002 -0.00002 2.22089 A41 1.90155 0.00000 0.00000 0.00000 0.00000 1.90155 A42 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A43 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A44 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A45 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A46 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A47 1.91221 0.00000 0.00000 0.00000 0.00000 1.91220 A48 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A49 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A50 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -0.58095 0.00000 0.00000 -0.00002 -0.00002 -0.58096 D2 2.98722 0.00000 0.00000 0.00002 0.00002 2.98724 D3 1.15234 0.00000 0.00000 0.00001 0.00001 1.15235 D4 2.81019 0.00000 0.00000 -0.00001 -0.00001 2.81018 D5 0.09517 0.00000 0.00000 0.00002 0.00002 0.09520 D6 -1.73971 0.00000 0.00000 0.00001 0.00001 -1.73969 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D8 -2.89297 0.00000 0.00000 -0.00001 -0.00001 -2.89298 D9 2.89301 0.00000 0.00000 -0.00002 -0.00002 2.89299 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 2.72534 0.00000 0.00000 0.00009 0.00009 2.72543 D12 -1.55818 0.00000 0.00000 0.00010 0.00010 -1.55809 D13 0.55038 0.00000 0.00000 0.00010 0.00010 0.55048 D14 -0.83044 0.00000 0.00000 0.00005 0.00005 -0.83039 D15 1.16923 0.00000 0.00000 0.00006 0.00006 1.16928 D16 -3.00539 0.00000 0.00000 0.00006 0.00006 -3.00534 D17 0.96144 0.00000 0.00000 0.00007 0.00007 0.96152 D18 2.96111 0.00000 0.00000 0.00008 0.00008 2.96119 D19 -1.21351 0.00000 0.00000 0.00008 0.00008 -1.21343 D20 -0.99661 0.00000 0.00000 0.00008 0.00008 -0.99653 D21 3.03977 0.00000 0.00000 0.00008 0.00008 3.03985 D22 1.00138 0.00000 0.00000 0.00006 0.00006 1.00144 D23 1.12697 0.00000 0.00000 0.00007 0.00007 1.12704 D24 -1.11984 0.00000 0.00000 0.00007 0.00007 -1.11977 D25 3.12495 0.00000 0.00000 0.00005 0.00005 3.12501 D26 -3.11076 0.00000 0.00000 0.00009 0.00009 -3.11068 D27 0.92562 0.00000 0.00000 0.00008 0.00008 0.92570 D28 -1.11278 0.00000 0.00000 0.00007 0.00007 -1.11271 D29 0.58098 0.00000 0.00000 -0.00002 -0.00002 0.58096 D30 -2.81015 0.00000 0.00000 -0.00003 -0.00003 -2.81018 D31 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D32 -0.09519 0.00000 0.00000 0.00000 0.00000 -0.09519 D33 -1.15233 0.00000 0.00000 0.00000 0.00000 -1.15233 D34 1.73972 0.00000 0.00000 -0.00001 -0.00001 1.73971 D35 -0.55058 0.00000 0.00000 0.00010 0.00010 -0.55048 D36 -2.72554 0.00000 0.00000 0.00011 0.00011 -2.72543 D37 1.55797 0.00000 0.00000 0.00011 0.00011 1.55808 D38 3.00526 0.00000 0.00000 0.00008 0.00008 3.00533 D39 0.83030 0.00000 0.00000 0.00008 0.00008 0.83038 D40 -1.16938 0.00000 0.00000 0.00009 0.00009 -1.16929 D41 1.21335 0.00000 0.00000 0.00006 0.00006 1.21342 D42 -0.96161 0.00000 0.00000 0.00007 0.00007 -0.96153 D43 -2.96128 0.00000 0.00000 0.00008 0.00008 -2.96121 D44 -3.03998 0.00000 0.00000 0.00009 0.00009 -3.03989 D45 0.99639 0.00000 0.00000 0.00009 0.00009 0.99648 D46 -1.00157 0.00000 0.00000 0.00010 0.00010 -1.00147 D47 1.11965 0.00000 0.00000 0.00008 0.00008 1.11973 D48 -1.12716 0.00000 0.00000 0.00008 0.00008 -1.12708 D49 -3.12513 0.00000 0.00000 0.00009 0.00009 -3.12504 D50 -0.92583 0.00000 0.00000 0.00009 0.00009 -0.92574 D51 3.11055 0.00000 0.00000 0.00009 0.00009 3.11063 D52 1.11258 0.00000 0.00000 0.00009 0.00009 1.11268 D53 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D54 2.16746 0.00000 0.00000 -0.00014 -0.00014 2.16732 D55 -2.09717 0.00000 0.00000 -0.00014 -0.00014 -2.09731 D56 -2.16719 0.00000 0.00000 -0.00013 -0.00013 -2.16732 D57 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D58 2.01869 0.00000 0.00000 -0.00014 -0.00014 2.01855 D59 2.09745 0.00000 0.00000 -0.00013 -0.00013 2.09732 D60 -2.01840 0.00000 0.00000 -0.00014 -0.00014 -2.01855 D61 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D62 0.00012 0.00000 0.00000 -0.00009 -0.00009 0.00002 D63 1.77286 0.00000 0.00000 -0.00001 -0.00001 1.77285 D64 -1.91790 0.00000 0.00000 -0.00004 -0.00004 -1.91794 D65 -1.77273 0.00000 0.00000 -0.00008 -0.00008 -1.77282 D66 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D67 2.59244 0.00000 0.00000 -0.00003 -0.00003 2.59241 D68 1.91807 0.00000 0.00000 -0.00010 -0.00010 1.91797 D69 -2.59237 0.00000 0.00000 -0.00002 -0.00002 -2.59239 D70 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00001 D71 2.16059 0.00000 0.00000 0.00004 0.00004 2.16063 D72 -2.47177 0.00000 0.00000 0.00002 0.00002 -2.47175 D73 0.18712 0.00000 0.00000 0.00004 0.00004 0.18716 D74 -2.16075 0.00000 0.00000 0.00007 0.00007 -2.16068 D75 -0.18721 0.00000 0.00000 0.00004 0.00004 -0.18717 D76 2.47174 0.00000 0.00000 0.00000 0.00000 2.47174 D77 -0.30142 0.00000 0.00000 -0.00001 -0.00001 -0.30144 D78 1.78327 0.00000 0.00000 -0.00002 -0.00002 1.78325 D79 -2.37602 0.00000 0.00000 -0.00001 -0.00001 -2.37603 D80 0.30146 0.00000 0.00000 -0.00002 -0.00002 0.30144 D81 -1.78323 0.00000 0.00000 -0.00002 -0.00002 -1.78325 D82 2.37606 0.00000 0.00000 -0.00002 -0.00002 2.37604 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000284 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-7.035309D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,17) 2.301 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,15) 2.3011 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0983 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0987 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5577 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0983 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0987 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5412 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1309 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7621 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.6694 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.0011 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.3166 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.9483 -DE/DX = 0.0 ! ! A8 A(7,2,17) 94.1894 -DE/DX = 0.0 ! ! A9 A(14,2,17) 99.4793 -DE/DX = 0.0 ! ! A10 A(4,3,10) 120.6678 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.0005 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.3185 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.9491 -DE/DX = 0.0 ! ! A14 A(10,3,15) 94.19 -DE/DX = 0.0 ! ! A15 A(13,3,15) 99.4801 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5413 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7619 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1311 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.1646 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.0583 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.8257 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.3235 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.963 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.1839 -DE/DX = 0.0 ! ! A25 A(3,10,7) 112.8253 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.1654 -DE/DX = 0.0 ! ! A27 A(3,10,12) 108.0576 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.9629 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.1837 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.3241 -DE/DX = 0.0 ! ! A31 A(3,15,16) 88.5832 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.0489 -DE/DX = 0.0 ! ! A33 A(3,15,19) 102.2646 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2475 -DE/DX = 0.0 ! ! A35 A(16,15,19) 116.4611 -DE/DX = 0.0 ! ! A36 A(17,15,19) 108.9514 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.0517 -DE/DX = 0.0 ! ! A38 A(2,17,18) 88.5762 -DE/DX = 0.0 ! ! A39 A(2,17,20) 102.2668 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.249 -DE/DX = 0.0 ! ! A41 A(15,17,20) 108.9509 -DE/DX = 0.0 ! ! A42 A(18,17,20) 116.4615 -DE/DX = 0.0 ! ! A43 A(15,19,21) 105.8375 -DE/DX = 0.0 ! ! A44 A(17,20,21) 105.8375 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2922 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8903 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5614 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8907 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5609 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5833 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -33.2858 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 171.1549 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 66.0241 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 161.0123 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 5.453 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -99.6778 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0013 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.755 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.7572 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0009 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.1503 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -89.2773 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 31.5346 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -47.5807 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 66.9917 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -172.1964 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 55.0867 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 169.6591 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -69.529 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -57.1015 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 174.1661 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) 57.3747 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 64.5703 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -64.162 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) 179.0466 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.2336 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 53.034 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) -63.7574 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 33.2879 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -161.0099 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -171.1562 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -5.454 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -66.0235 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 99.6787 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -31.5459 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -156.1618 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 89.2651 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 172.1886 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 47.5727 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -67.0004 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 69.52 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -55.0959 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -169.6691 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -174.1783 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 57.089 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) -57.3858 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 64.1511 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -64.5817 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) -179.0565 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -53.0461 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.2211 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) 63.7464 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0074 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 124.1863 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.1591 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -124.1708 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0081 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 115.6627 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.1752 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -115.6459 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0087 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0068 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 101.5774 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -109.8875 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -101.5701 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0005 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 148.5356 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 109.8974 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -148.5319 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0031 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 123.7928 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -141.6222 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) 10.7215 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) -123.8018 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) -10.7264 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 141.62 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) -17.2703 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 102.1738 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -136.1357 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) 17.2722 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -102.1716 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) 136.1379 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784397 0.707189 1.528788 2 6 0 1.106771 1.367286 0.357294 3 6 0 1.108711 -1.365501 0.359175 4 6 0 0.785385 -0.704248 1.529754 5 1 0 0.317081 1.247050 2.348485 6 1 0 0.318810 -1.243634 2.350187 7 6 0 2.115117 0.779770 -0.608195 8 1 0 1.943719 1.171837 -1.619736 9 1 0 3.112101 1.141777 -0.321546 10 6 0 2.116296 -0.777890 -0.607050 11 1 0 1.945635 -1.171701 -1.618037 12 1 0 3.113784 -1.137964 -0.319719 13 1 0 0.972069 -2.444577 0.307367 14 1 0 0.968602 2.446096 0.303991 15 6 0 -0.715932 -0.692928 -0.870999 16 1 0 -0.387279 -1.347686 -1.666431 17 6 0 -0.716953 0.690467 -0.871819 18 1 0 -0.389281 1.344788 -1.668014 19 8 0 -1.779703 -1.145608 -0.094122 20 8 0 -1.781350 1.142484 -0.095420 21 6 0 -2.578837 -0.001986 0.173068 22 1 0 -3.467560 -0.003003 -0.482792 23 1 0 -2.877388 -0.001600 1.225095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382769 0.000000 3 C 2.401920 2.732788 0.000000 4 C 1.411438 2.401917 1.382770 0.000000 5 H 1.087078 2.145439 3.377788 2.167300 0.000000 6 H 2.167298 3.377782 2.145442 1.087078 2.490685 7 C 2.518487 1.514631 2.559462 2.922554 3.491882 8 H 3.387201 2.155767 3.324366 3.844571 4.289335 9 H 3.005131 2.129091 3.280762 3.499819 3.866819 10 C 2.922536 2.559469 1.514629 2.518468 4.009082 11 H 3.844634 3.324467 2.155775 3.387223 4.922991 12 H 3.499659 3.280659 2.129082 3.005014 4.541933 13 H 3.385369 3.814570 1.088926 2.134907 4.268873 14 H 2.134913 1.088927 3.814570 3.385370 2.458078 15 C 3.157577 3.012546 2.301087 2.831554 3.898167 16 H 3.975520 3.701179 2.518210 3.464788 4.832011 17 C 2.831474 2.301038 3.012540 3.157500 3.427736 18 H 3.464620 2.518045 3.701235 3.975438 4.079309 19 O 3.555460 3.853589 2.932024 3.067808 4.010940 20 O 3.067668 2.932018 3.853452 3.555240 3.222890 21 C 3.694894 3.936058 3.935964 3.694828 3.831301 22 H 4.757096 4.848500 4.848460 4.757061 4.888995 23 H 3.742095 4.301215 4.301049 3.741982 3.609122 6 7 8 9 10 6 H 0.000000 7 C 4.009103 0.000000 8 H 4.922918 1.098322 0.000000 9 H 4.542116 1.098724 1.746803 0.000000 10 C 3.491864 1.557661 2.203805 2.181345 0.000000 11 H 4.289351 2.203802 2.343540 2.897191 1.098320 12 H 3.866710 2.181343 2.897288 2.279743 1.098724 13 H 2.458073 3.541360 4.211447 4.223412 2.218842 14 H 4.268870 2.218834 2.505058 2.585949 3.541367 15 C 3.427828 3.201991 3.333421 4.280407 2.845769 16 H 4.079535 3.450786 3.432744 4.500201 2.777561 17 C 3.898061 2.845715 2.805401 3.894630 3.202105 18 H 4.831900 2.777494 2.339900 3.756843 3.450989 19 O 3.223044 4.375040 4.643481 5.404960 3.946785 20 O 4.010638 3.946765 4.024989 4.898673 4.375070 21 C 3.831173 4.822315 5.004550 5.825772 4.822331 22 H 4.888919 5.638683 5.652861 6.680454 5.638736 23 H 3.608900 5.375555 5.719536 6.290738 5.375523 11 12 13 14 15 11 H 0.000000 12 H 1.746808 0.000000 13 H 2.505040 2.586005 0.000000 14 H 4.211560 4.223305 4.890675 0.000000 15 C 2.805571 3.894700 2.702993 3.751230 0.000000 16 H 2.340043 3.757001 2.635693 4.484837 1.081403 17 C 3.333750 4.280482 3.751237 2.702935 1.383396 18 H 3.433228 4.500380 4.484941 2.635437 2.212288 19 O 4.025064 4.898690 3.069326 4.540045 1.392862 20 O 4.643730 5.404913 4.539885 3.069392 2.259508 21 C 5.004711 5.825737 4.311985 4.312142 2.244525 22 H 5.653081 6.680481 5.127957 5.128026 2.863243 23 H 5.719623 6.290621 4.650664 4.650944 3.089245 16 17 18 19 20 16 H 0.000000 17 C 2.212275 0.000000 18 H 2.692475 1.081402 0.000000 19 O 2.109937 2.259518 3.257680 0.000000 20 O 3.257676 1.392859 2.109937 2.288092 0.000000 21 C 3.161896 2.244525 3.161888 1.420519 1.420522 22 H 3.563328 2.863230 3.563298 2.074963 2.074971 23 H 4.046419 3.089253 4.046420 2.062523 2.062519 21 22 23 21 C 0.000000 22 H 1.104529 0.000000 23 H 1.093569 1.806982 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 -0.813748 -0.705877 1.466686 2 6 0 -1.102910 -1.366415 0.286802 3 6 0 -1.102819 1.366373 0.287095 4 6 0 -0.813687 0.705560 1.466833 5 1 0 -0.370534 -1.245609 2.299746 6 1 0 -0.370412 1.245076 2.300001 7 6 0 -2.082716 -0.778708 -0.707525 8 1 0 -1.882689 -1.171492 -1.713518 9 1 0 -3.087783 -1.139804 -0.449373 10 6 0 -2.082739 0.778953 -0.707287 11 1 0 -1.882866 1.172048 -1.713187 12 1 0 -3.087779 1.139938 -0.448873 13 1 0 -0.963925 2.445317 0.238622 14 1 0 -0.964092 -2.445358 0.238087 15 6 0 0.755826 0.691723 -0.889889 16 1 0 0.450610 1.346264 -1.694782 17 6 0 0.755815 -0.691672 -0.889904 18 1 0 0.450603 -1.346212 -1.694798 19 8 0 1.797234 1.144061 -0.083089 20 8 0 1.797172 -1.144031 -0.083057 21 6 0 2.587507 -0.000001 0.207542 22 1 0 3.494668 -0.000029 -0.422572 23 1 0 2.855777 0.000002 1.267695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534153 0.9990429 0.9274226 ********************************************************************** 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 -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01135 Alpha virt. eigenvalues -- 1.05343 1.07612 1.12042 1.12967 1.14031 Alpha virt. eigenvalues -- 1.14810 1.19961 1.20299 1.25152 1.28995 Alpha virt. eigenvalues -- 1.31432 1.32932 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53313 1.56386 1.58416 Alpha virt. eigenvalues -- 1.62899 1.64402 1.67985 1.73243 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05926 2.07781 Alpha virt. eigenvalues -- 2.09879 2.11356 2.18123 2.18372 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27823 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51088 2.55041 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80345 2.88869 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13759 4.01188 4.12431 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 2 2S 0.00008 0.00000 -0.00003 -0.00021 0.00032 3 2PX 0.00006 0.00003 -0.00004 -0.00009 0.00005 4 2PY -0.00001 -0.00001 -0.00001 -0.00005 -0.00002 5 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 6 3S -0.00097 0.00005 0.00056 0.00021 -0.00042 7 3PX -0.00010 -0.00001 0.00004 0.00015 -0.00041 8 3PY -0.00029 0.00002 -0.00012 0.00018 -0.00110 9 3PZ 0.00033 0.00004 -0.00013 -0.00010 -0.00054 10 4XX 0.00008 0.00003 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00003 -0.00001 -0.00013 0.00013 12 4ZZ 0.00003 0.00001 0.00000 -0.00014 0.00013 13 4XY -0.00001 0.00001 -0.00001 0.00004 -0.00008 14 4XZ -0.00001 -0.00001 0.00002 -0.00003 0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 16 2 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 17 2S -0.00011 -0.00007 0.00008 -0.00040 0.00093 18 2PX 0.00003 0.00004 0.00004 -0.00006 0.00005 19 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 20 2PZ 0.00002 0.00002 0.00002 -0.00002 0.00005 21 3S 0.00095 0.00042 -0.00054 0.00143 -0.00418 22 3PX -0.00006 -0.00013 -0.00018 0.00077 -0.00116 23 3PY 0.00040 0.00015 -0.00038 0.00028 -0.00133 24 3PZ -0.00019 -0.00026 -0.00029 -0.00005 -0.00027 25 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 26 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 28 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 29 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 30 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 31 3 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 32 2S 0.00009 -0.00010 0.00008 -0.00040 -0.00093 33 2PX -0.00002 0.00004 0.00004 -0.00006 -0.00005 34 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 35 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 36 3S -0.00078 0.00069 -0.00054 0.00143 0.00418 37 3PX 0.00002 -0.00015 -0.00018 0.00077 0.00116 38 3PY 0.00033 -0.00026 0.00038 -0.00028 -0.00133 39 3PZ 0.00010 -0.00030 -0.00029 -0.00005 0.00027 40 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 44 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 45 4YZ -0.00001 0.00002 0.00002 0.00000 0.00001 46 4 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 47 2S -0.00008 0.00003 -0.00003 -0.00021 -0.00032 48 2PX -0.00005 0.00005 -0.00004 -0.00009 -0.00005 49 2PY -0.00001 0.00001 0.00001 0.00005 -0.00003 50 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 51 3S 0.00094 -0.00024 0.00056 0.00021 0.00042 52 3PX 0.00009 -0.00004 0.00004 0.00015 0.00041 53 3PY -0.00028 0.00007 0.00012 -0.00018 -0.00110 54 3PZ -0.00030 0.00014 -0.00013 -0.00010 0.00054 55 4XX -0.00007 0.00006 -0.00003 -0.00015 -0.00015 56 4YY -0.00004 0.00004 -0.00001 -0.00013 -0.00013 57 4ZZ -0.00003 0.00002 0.00000 -0.00014 -0.00013 58 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 59 4XZ 0.00001 -0.00001 0.00002 -0.00003 -0.00002 60 4YZ 0.00001 0.00000 0.00000 -0.00004 0.00001 61 5 H 1S 0.00004 0.00001 -0.00003 0.00005 0.00002 62 2S -0.00006 -0.00001 -0.00005 -0.00014 0.00013 63 6 H 1S -0.00004 0.00002 -0.00003 0.00005 -0.00002 64 2S 0.00005 -0.00003 -0.00005 -0.00014 -0.00013 65 7 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 66 2S 0.00012 0.00005 -0.00005 -0.00009 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79 4YZ 0.00752 80 8 H 1S 0.53342 81 2S 0.33924 82 9 H 1S 0.52925 83 2S 0.32172 84 10 C 1S 1.99218 85 2S 0.68146 86 2PX 0.70886 87 2PY 0.68425 88 2PZ 0.71024 89 3S 0.58576 90 3PX 0.31162 91 3PY 0.27243 92 3PZ 0.30475 93 4XX 0.00442 94 4YY -0.00230 95 4ZZ 0.00462 96 4XY 0.00713 97 4XZ 0.00536 98 4YZ 0.00752 99 11 H 1S 0.53342 100 2S 0.33924 101 12 H 1S 0.52925 102 2S 0.32172 103 13 H 1S 0.53316 104 2S 0.34211 105 14 H 1S 0.53316 106 2S 0.34211 107 15 C 1S 1.99220 108 2S 0.70368 109 2PX 0.60644 110 2PY 0.75457 111 2PZ 0.64391 112 3S 0.48906 113 3PX 0.27373 114 3PY 0.17607 115 3PZ 0.24780 116 4XX -0.00674 117 4YY 0.00492 118 4ZZ -0.00147 119 4XY 0.01211 120 4XZ 0.01183 121 4YZ 0.01347 122 16 H 1S 0.52886 123 2S 0.31107 124 17 C 1S 1.99220 125 2S 0.70368 126 2PX 0.60644 127 2PY 0.75457 128 2PZ 0.64391 129 3S 0.48906 130 3PX 0.27373 131 3PY 0.17607 132 3PZ 0.24779 133 4XX -0.00674 134 4YY 0.00492 135 4ZZ -0.00147 136 4XY 0.01211 137 4XZ 0.01183 138 4YZ 0.01347 139 18 H 1S 0.52886 140 2S 0.31107 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90461 144 2PY 0.96624 145 2PZ 1.04403 146 3S 1.01130 147 3PX 0.48632 148 3PY 0.56109 149 3PZ 0.60067 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90462 159 2PY 0.96625 160 2PZ 1.04402 161 3S 1.01130 162 3PX 0.48633 163 3PY 0.56110 164 3PZ 0.60066 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67632 174 2PY 0.53364 175 2PZ 0.77482 176 3S 0.44897 177 3PX 0.18880 178 3PY 0.10122 179 3PZ 0.28845 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01633 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33334 188 23 H 1S 0.54105 189 2S 0.30638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863728 0.567569 -0.040453 0.513832 0.366954 -0.050070 2 C 0.567569 4.996750 -0.023077 -0.040452 -0.049076 0.005863 3 C -0.040453 -0.023077 4.996738 0.567565 0.005863 -0.049077 4 C 0.513832 -0.040452 0.567565 4.863750 -0.050070 0.366954 5 H 0.366954 -0.049076 0.005863 -0.050070 0.612033 -0.007056 6 H -0.050070 0.005863 -0.049077 0.366954 -0.007056 0.612036 7 C -0.024796 0.371241 -0.035090 -0.030119 0.005622 -0.000116 8 H 0.003489 -0.037711 0.001628 0.000899 -0.000185 0.000016 9 H -0.005805 -0.034288 0.002206 0.001827 -0.000064 -0.000002 10 C -0.030116 -0.035091 0.371236 -0.024797 -0.000116 0.005622 11 H 0.000899 0.001630 -0.037706 0.003490 0.000016 -0.000185 12 H 0.001828 0.002205 -0.034291 -0.005807 -0.000002 -0.000064 13 H 0.007059 0.000197 0.361729 -0.038391 -0.000146 -0.007911 14 H -0.038390 0.361727 0.000197 0.007059 -0.007911 -0.000146 15 C -0.027134 -0.005099 0.108668 -0.014273 0.000247 0.000047 16 H 0.001155 0.001566 -0.025381 -0.000241 0.000012 -0.000105 17 C -0.014278 0.108674 -0.005095 -0.027138 0.000047 0.000247 18 H -0.000242 -0.025389 0.001566 0.001155 -0.000105 0.000012 19 O 0.002493 -0.000063 -0.020440 0.001624 -0.000013 0.000454 20 O 0.001626 -0.020442 -0.000064 0.002495 0.000455 -0.000013 21 C 0.002093 0.001062 0.001062 0.002093 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000088 7 8 9 10 11 12 1 C -0.024796 0.003489 -0.005805 -0.030116 0.000899 0.001828 2 C 0.371241 -0.037711 -0.034288 -0.035091 0.001630 0.002205 3 C -0.035090 0.001628 0.002206 0.371236 -0.037706 -0.034291 4 C -0.030119 0.000899 0.001827 -0.024797 0.003490 -0.005807 5 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 6 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 7 C 5.075089 0.356908 0.368642 0.329146 -0.028744 -0.035155 8 H 0.356908 0.625253 -0.043450 -0.028744 -0.011487 0.004712 9 H 0.368642 -0.043450 0.601471 -0.035154 0.004711 -0.010679 10 C 0.329146 -0.028744 -0.035154 5.075083 0.356912 0.368642 11 H -0.028744 -0.011487 0.004711 0.356912 0.625240 -0.043449 12 H -0.035155 0.004712 -0.010679 0.368642 -0.043449 0.601473 13 H 0.005215 -0.000165 -0.000109 -0.053191 -0.001212 -0.000542 14 H -0.053192 -0.001211 -0.000543 0.005215 -0.000165 -0.000109 15 C -0.008676 0.000464 0.000388 -0.016330 -0.005287 0.002106 16 H 0.000177 -0.000511 0.000014 -0.002064 0.007911 -0.000275 17 C -0.016330 -0.005289 0.002106 -0.008677 0.000464 0.000388 18 H -0.002068 0.007914 -0.000275 0.000178 -0.000510 0.000014 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.007059 -0.038390 -0.027134 0.001155 -0.014278 -0.000242 2 C 0.000197 0.361727 -0.005099 0.001566 0.108674 -0.025389 3 C 0.361729 0.000197 0.108668 -0.025381 -0.005095 0.001566 4 C -0.038391 0.007059 -0.014273 -0.000241 -0.027138 0.001155 5 H -0.000146 -0.007911 0.000247 0.000012 0.000047 -0.000105 6 H -0.007911 -0.000146 0.000047 -0.000105 0.000247 0.000012 7 C 0.005215 -0.053192 -0.008676 0.000177 -0.016330 -0.002068 8 H -0.000165 -0.001211 0.000464 -0.000511 -0.005289 0.007914 9 H -0.000109 -0.000543 0.000388 0.000014 0.002106 -0.000275 10 C -0.053191 0.005215 -0.016330 -0.002064 -0.008677 0.000178 11 H -0.001212 -0.000165 -0.005287 0.007911 0.000464 -0.000510 12 H -0.000542 -0.000109 0.002106 -0.000275 0.000388 0.000014 13 H 0.610154 -0.000003 -0.008924 0.000007 0.000944 -0.000045 14 H -0.000003 0.610157 0.000944 -0.000045 -0.008926 0.000007 15 C -0.008924 0.000944 4.925810 0.363411 0.511392 -0.045551 16 H 0.000007 -0.000045 0.363411 0.566949 -0.045550 -0.000242 17 C 0.000944 -0.008926 0.511392 -0.045550 4.925821 0.363412 18 H -0.000045 0.000007 -0.045551 -0.000242 0.363412 0.566948 19 O 0.000694 -0.000014 0.232656 -0.034867 -0.040897 0.002095 20 O -0.000014 0.000694 -0.040898 0.002095 0.232650 -0.034865 21 C -0.000074 -0.000074 -0.062515 0.005511 -0.062514 0.005511 22 H 0.000000 0.000000 0.005054 0.000721 0.005052 0.000721 23 H 0.000003 0.000003 0.005085 -0.000316 0.005087 -0.000316 19 20 21 22 23 1 C 0.002493 0.001626 0.002093 0.000173 -0.000027 2 C -0.000063 -0.020442 0.001062 -0.000104 0.000223 3 C -0.020440 -0.000064 0.001062 -0.000104 0.000223 4 C 0.001624 0.002495 0.002093 0.000173 -0.000027 5 H -0.000013 0.000455 0.000109 0.000002 0.000088 6 H 0.000454 -0.000013 0.000109 0.000002 0.000088 7 C 0.000172 0.000367 0.000003 0.000003 -0.000003 8 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 9 H -0.000001 -0.000024 0.000000 0.000000 0.000000 10 C 0.000367 0.000172 0.000003 0.000003 -0.000003 11 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 12 H -0.000024 -0.000001 0.000000 0.000000 0.000000 13 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 14 H -0.000014 0.000694 -0.000074 0.000000 0.000003 15 C 0.232656 -0.040898 -0.062515 0.005054 0.005085 16 H -0.034867 0.002095 0.005511 0.000721 -0.000316 17 C -0.040897 0.232650 -0.062514 0.005052 0.005087 18 H 0.002095 -0.034865 0.005511 0.000721 -0.000316 19 O 8.198864 -0.046016 0.265671 -0.050473 -0.034081 20 O -0.046016 8.198863 0.265672 -0.050471 -0.034081 21 C 0.265671 0.265672 4.653398 0.344924 0.370048 22 H -0.050473 -0.050471 0.344924 0.685956 -0.067647 23 H -0.034081 -0.034081 0.370048 -0.067647 0.603075 Mulliken charges: 1 1 C -0.101587 2 C -0.147912 3 C -0.147904 4 C -0.101602 5 H 0.123299 6 H 0.123297 7 C -0.278295 8 H 0.127343 9 H 0.149027 10 C -0.278296 11 H 0.127347 12 H 0.149029 13 H 0.124725 14 H 0.124724 15 C 0.078413 16 H 0.160068 17 C 0.078410 18 H 0.160073 19 O -0.478339 20 O -0.478339 21 C 0.207927 22 H 0.126014 23 H 0.152579 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021712 2 C -0.023188 3 C -0.023180 4 C 0.021695 7 C -0.001925 10 C -0.001921 15 C 0.238482 17 C 0.238483 19 O -0.478339 20 O -0.478339 21 C 0.486519 Electronic spatial extent (au): = 1485.1767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3030 ZZ= -62.1437 XY= -0.0003 XZ= 2.8242 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= -0.0003 XZ= 2.8242 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7706 YYY= -0.0004 ZZZ= -0.9026 XYY= -4.0792 XXY= -0.0003 XXZ= 0.4497 XZZ= 11.0202 YZZ= 0.0000 YYZ= -2.8065 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9073 YYYY= -453.5188 ZZZZ= -374.8224 XXXY= -0.0018 XXXZ= 18.8609 YYYX= 0.0001 YYYZ= 0.0003 ZZZX= 10.3947 ZZZY= -0.0018 XXYY= -281.2243 XXZZ= -255.2297 YYZZ= -134.5010 XXYZ= 0.0016 YYXZ= 1.1862 ZZXY= -0.0001 N-N= 6.491442599170D+02 E-N=-2.463396259736D+03 KE= 4.958692858791D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026206 2 O -19.168145 29.026413 3 O -10.286020 15.888299 4 O -10.237378 15.880866 5 O -10.236770 15.892190 6 O -10.185785 15.881677 7 O -10.185615 15.887771 8 O -10.184998 15.891278 9 O -10.184983 15.885136 10 O -10.169178 15.876564 11 O -10.168689 15.886139 12 O -1.102113 2.290469 13 O -1.006406 2.783783 14 O -0.830583 1.393775 15 O -0.761100 1.732926 16 O -0.735993 1.473515 17 O -0.729959 1.511908 18 O -0.641462 1.871427 19 O -0.607851 1.696524 20 O -0.606735 1.505364 21 O -0.585296 1.405903 22 O -0.528810 1.344193 23 O -0.500668 1.235655 24 O -0.494694 0.988528 25 O -0.470844 1.372457 26 O -0.453095 1.129727 27 O -0.451443 1.558048 28 O -0.439881 1.455832 29 O -0.408474 1.373779 30 O -0.397519 1.222878 31 O -0.388483 1.335213 32 O -0.379531 1.738067 33 O -0.362682 1.577325 34 O -0.351210 2.030345 35 O -0.345827 1.372126 36 O -0.328501 2.080146 37 O -0.322522 1.474671 38 O -0.317249 1.376130 39 O -0.274651 1.485674 40 O -0.196483 1.364431 41 O -0.190515 1.731286 42 V -0.004622 1.485923 43 V 0.015432 1.609514 44 V 0.081001 0.915248 45 V 0.109307 1.687695 46 V 0.112674 1.183783 47 V 0.119653 0.934087 48 V 0.130577 1.027770 49 V 0.133833 1.168534 50 V 0.145664 1.769730 51 V 0.154505 1.476301 52 V 0.169647 1.340507 53 V 0.171651 1.166028 54 V 0.175192 1.480658 55 V 0.180019 1.673933 56 V 0.197236 1.280004 57 V 0.202998 1.210216 58 V 0.212509 2.247412 59 V 0.242897 1.377322 60 V 0.243185 1.426406 61 V 0.247893 1.298384 62 V 0.305769 1.659870 63 V 0.317431 1.461575 64 V 0.328671 1.784429 65 V 0.375847 2.420502 66 V 0.435524 1.974848 67 V 0.470780 1.836060 68 V 0.482679 1.849516 69 V 0.487321 1.723772 70 V 0.505734 1.943600 71 V 0.530410 2.089125 72 V 0.534098 2.108752 73 V 0.546823 2.682777 74 V 0.570173 2.010574 75 V 0.573647 2.105204 76 V 0.582496 1.892918 77 V 0.582919 2.333127 78 V 0.605969 2.037493 79 V 0.626450 1.941507 80 V 0.646686 2.544741 81 V 0.651717 2.585730 82 V 0.680281 2.396456 83 V 0.691774 2.207449 84 V 0.725479 2.419976 85 V 0.738151 2.502925 86 V 0.747096 2.102233 87 V 0.763054 2.595401 88 V 0.804862 2.689986 89 V 0.813021 2.493280 90 V 0.824739 2.636251 91 V 0.835675 2.550302 92 V 0.847815 2.543850 93 V 0.849115 2.717505 94 V 0.859116 2.467562 95 V 0.866605 2.758921 96 V 0.882300 2.477154 97 V 0.888053 2.763384 98 V 0.891083 2.716583 99 V 0.897251 2.421002 100 V 0.904019 2.640386 101 V 0.919497 2.645899 102 V 0.950553 2.581724 103 V 0.962274 2.723157 104 V 0.973370 2.502612 105 V 0.985606 2.701938 106 V 1.011351 2.626808 107 V 1.053427 2.444106 108 V 1.076115 2.863428 109 V 1.120425 2.670273 110 V 1.129672 2.448766 111 V 1.140314 2.491354 112 V 1.148105 2.912416 113 V 1.199609 2.731583 114 V 1.202986 2.410039 115 V 1.251519 2.443011 116 V 1.289952 2.614397 117 V 1.314321 3.088385 118 V 1.329320 2.513724 119 V 1.399919 2.550934 120 V 1.415040 2.593786 121 V 1.441397 2.613819 122 V 1.462971 2.614737 123 V 1.486726 2.665683 124 V 1.533134 2.751260 125 V 1.563861 2.815517 126 V 1.584159 2.784698 127 V 1.628995 2.826461 128 V 1.644023 2.794669 129 V 1.679849 2.875086 130 V 1.732431 2.883888 131 V 1.746851 2.873361 132 V 1.759800 3.108716 133 V 1.792158 3.008152 134 V 1.857994 3.081153 135 V 1.870892 3.167629 136 V 1.893818 3.375208 137 V 1.898633 3.266026 138 V 1.944166 3.272838 139 V 1.961287 3.454043 140 V 1.963135 3.439933 141 V 1.988870 3.731257 142 V 2.013164 3.677564 143 V 2.015461 3.676374 144 V 2.023236 3.500466 145 V 2.059257 3.569054 146 V 2.077815 3.498423 147 V 2.098794 3.469700 148 V 2.113560 3.535458 149 V 2.181229 3.674454 150 V 2.183720 3.631550 151 V 2.237844 3.551362 152 V 2.261892 3.625853 153 V 2.278226 3.580936 154 V 2.279620 3.533967 155 V 2.316277 3.724476 156 V 2.318615 3.591506 157 V 2.372394 3.754111 158 V 2.414591 3.847203 159 V 2.448608 3.809407 160 V 2.459891 3.794916 161 V 2.464064 3.874404 162 V 2.482325 3.840161 163 V 2.510885 4.035270 164 V 2.550412 3.953421 165 V 2.590769 4.382846 166 V 2.633655 4.414810 167 V 2.648742 4.252934 168 V 2.674130 4.230535 169 V 2.691908 4.389549 170 V 2.701513 4.314820 171 V 2.754761 4.306846 172 V 2.767590 4.287600 173 V 2.803450 4.638537 174 V 2.888686 4.501876 175 V 2.896750 4.660081 176 V 2.943394 4.756899 177 V 3.132752 4.935471 178 V 3.137585 4.878478 179 V 4.011877 10.923856 180 V 4.124314 10.774148 181 V 4.127728 10.127358 182 V 4.223117 10.317911 183 V 4.288361 10.231828 184 V 4.360760 10.435612 185 V 4.379899 10.329658 186 V 4.448622 10.394586 187 V 4.509002 10.502718 188 V 4.603251 10.567462 189 V 4.870949 11.529639 Total kinetic energy from orbitals= 4.958692858791D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RB3LYP|6-31G(d)|C9H12O2|MG5715|24-J an-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,0.7843968126,0.7071894287,1.5287875347|C,1.1067712396,1.3672863299 ,0.3572942794|C,1.1087108903,-1.365500759,0.3591745673|C,0.7853846139, -0.7042475116,1.5297544677|H,0.3170808942,1.2470496172,2.3484852897|H, 0.3188101237,-1.2436342857,2.3501865108|C,2.1151172654,0.7797699815,-0 .6081946655|H,1.9437188105,1.1718373215,-1.6197364767|H,3.1121013743,1 .1417773152,-0.3215463543|C,2.116295679,-0.7778901771,-0.6070495302|H, 1.9456352921,-1.1717013627,-1.6180365258|H,3.113784047,-1.1379638591,- 0.3197194103|H,0.9720687718,-2.4445771305,0.3073673663|H,0.9686017323, 2.4460957944,0.3039910482|C,-0.7159317963,-0.6929279545,-0.8709993865| H,-0.387279272,-1.3476861869,-1.666431112|C,-0.7169532023,0.6904671741 ,-0.8718193681|H,-0.3892812415,1.3447879887,-1.6680136918|O,-1.7797026 051,-1.1456076824,-0.0941223232|O,-1.7813498446,1.1424835057,-0.095419 8014|C,-2.5788365542,-0.0019864296,0.1730682552|H,-3.4675604563,-0.003 0030764,-0.4827916959|H,-2.8773875745,-0.0016000415,1.2250950224||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=2.673e-009|RMSF=1. 297e-006|Dipole=0.062458,-0.0001822,-0.4248703|Quadrupole=0.4512144,-1 .7111615,1.259947,0.0001589,-2.1263747,0.0000634|PG=C01 [X(C9H12O2)]|| @ IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 41 minutes 14.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 11:30:20 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=1,24=100,25=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=3,18=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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\endo\TS_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7843968126,0.7071894287,1.5287875347 C,0,1.1067712396,1.3672863299,0.3572942794 C,0,1.1087108903,-1.365500759,0.3591745673 C,0,0.7853846139,-0.7042475116,1.5297544677 H,0,0.3170808942,1.2470496172,2.3484852897 H,0,0.3188101237,-1.2436342857,2.3501865108 C,0,2.1151172654,0.7797699815,-0.6081946655 H,0,1.9437188105,1.1718373215,-1.6197364767 H,0,3.1121013743,1.1417773152,-0.3215463543 C,0,2.116295679,-0.7778901771,-0.6070495302 H,0,1.9456352921,-1.1717013627,-1.6180365258 H,0,3.113784047,-1.1379638591,-0.3197194103 H,0,0.9720687718,-2.4445771305,0.3073673663 H,0,0.9686017323,2.4460957944,0.3039910482 C,0,-0.7159317963,-0.6929279545,-0.8709993865 H,0,-0.387279272,-1.3476861869,-1.666431112 C,0,-0.7169532023,0.6904671741,-0.8718193681 H,0,-0.3892812415,1.3447879887,-1.6680136918 O,0,-1.7797026051,-1.1456076824,-0.0941223232 O,0,-1.7813498446,1.1424835057,-0.0954198014 C,0,-2.5788365542,-0.0019864296,0.1730682552 H,0,-3.4675604563,-0.0030030764,-0.4827916959 H,0,-2.8773875745,-0.0016000415,1.2250950224 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5146 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.301 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5146 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.3011 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0983 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0987 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3834 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5412 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1309 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7621 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.6694 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.0011 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.3166 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.9483 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 94.1894 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 99.4793 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 120.6678 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 119.0005 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.3185 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.9491 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 94.19 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 99.4801 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5413 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7619 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1311 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.1646 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 108.0583 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.8257 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.3235 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.963 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.1839 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 112.8253 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 110.1654 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 108.0576 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.9629 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.1837 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 105.3241 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 88.5832 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.0489 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 102.2646 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 127.2475 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 116.4611 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 108.9514 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.0517 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 88.5762 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 102.2668 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 127.249 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 108.9509 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 116.4615 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 105.8375 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 105.8375 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2922 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.8903 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.5614 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.8907 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.5609 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5833 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -33.2858 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 171.1549 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 66.0241 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 161.0123 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 5.453 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -99.6778 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0013 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -165.755 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 165.7572 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0009 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 156.1503 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -89.2773 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 31.5346 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -47.5807 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 66.9917 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -172.1964 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 55.0867 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 169.6591 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -69.529 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -57.1015 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 174.1661 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) 57.3747 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 64.5703 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -64.162 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) 179.0466 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -178.2336 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 53.034 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) -63.7574 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 33.2879 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -161.0099 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -171.1562 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -5.454 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -66.0235 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 99.6787 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -31.5459 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -156.1618 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 89.2651 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 172.1886 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 47.5727 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -67.0004 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 69.52 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -55.0959 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -169.6691 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -174.1783 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 57.089 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) -57.3858 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 64.1511 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -64.5817 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) -179.0565 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -53.0461 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 178.2211 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) 63.7464 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0074 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 124.1863 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -120.1591 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -124.1708 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0081 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 115.6627 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 120.1752 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -115.6459 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.0087 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0068 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 101.5774 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) -109.8875 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -101.5701 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0005 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 148.5356 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) 109.8974 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -148.5319 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.0031 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,21) 123.7928 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -141.6222 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) 10.7215 calculate D2E/DX2 analytically ! ! D74 D(2,17,20,21) -123.8018 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) -10.7264 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 141.62 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) -17.2703 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 102.1738 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -136.1357 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) 17.2722 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -102.1716 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 136.1379 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 0.784397 0.707189 1.528788 2 6 0 1.106771 1.367286 0.357294 3 6 0 1.108711 -1.365501 0.359175 4 6 0 0.785385 -0.704248 1.529754 5 1 0 0.317081 1.247050 2.348485 6 1 0 0.318810 -1.243634 2.350187 7 6 0 2.115117 0.779770 -0.608195 8 1 0 1.943719 1.171837 -1.619736 9 1 0 3.112101 1.141777 -0.321546 10 6 0 2.116296 -0.777890 -0.607050 11 1 0 1.945635 -1.171701 -1.618037 12 1 0 3.113784 -1.137964 -0.319719 13 1 0 0.972069 -2.444577 0.307367 14 1 0 0.968602 2.446096 0.303991 15 6 0 -0.715932 -0.692928 -0.870999 16 1 0 -0.387279 -1.347686 -1.666431 17 6 0 -0.716953 0.690467 -0.871819 18 1 0 -0.389281 1.344788 -1.668014 19 8 0 -1.779703 -1.145608 -0.094122 20 8 0 -1.781350 1.142484 -0.095420 21 6 0 -2.578837 -0.001986 0.173068 22 1 0 -3.467560 -0.003003 -0.482792 23 1 0 -2.877388 -0.001600 1.225095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382769 0.000000 3 C 2.401920 2.732788 0.000000 4 C 1.411438 2.401917 1.382770 0.000000 5 H 1.087078 2.145439 3.377788 2.167300 0.000000 6 H 2.167298 3.377782 2.145442 1.087078 2.490685 7 C 2.518487 1.514631 2.559462 2.922554 3.491882 8 H 3.387201 2.155767 3.324366 3.844571 4.289335 9 H 3.005131 2.129091 3.280762 3.499819 3.866819 10 C 2.922536 2.559469 1.514629 2.518468 4.009082 11 H 3.844634 3.324467 2.155775 3.387223 4.922991 12 H 3.499659 3.280659 2.129082 3.005014 4.541933 13 H 3.385369 3.814570 1.088926 2.134907 4.268873 14 H 2.134913 1.088927 3.814570 3.385370 2.458078 15 C 3.157577 3.012546 2.301087 2.831554 3.898167 16 H 3.975520 3.701179 2.518210 3.464788 4.832011 17 C 2.831474 2.301038 3.012540 3.157500 3.427736 18 H 3.464620 2.518045 3.701235 3.975438 4.079309 19 O 3.555460 3.853589 2.932024 3.067808 4.010940 20 O 3.067668 2.932018 3.853452 3.555240 3.222890 21 C 3.694894 3.936058 3.935964 3.694828 3.831301 22 H 4.757096 4.848500 4.848460 4.757061 4.888995 23 H 3.742095 4.301215 4.301049 3.741982 3.609122 6 7 8 9 10 6 H 0.000000 7 C 4.009103 0.000000 8 H 4.922918 1.098322 0.000000 9 H 4.542116 1.098724 1.746803 0.000000 10 C 3.491864 1.557661 2.203805 2.181345 0.000000 11 H 4.289351 2.203802 2.343540 2.897191 1.098320 12 H 3.866710 2.181343 2.897288 2.279743 1.098724 13 H 2.458073 3.541360 4.211447 4.223412 2.218842 14 H 4.268870 2.218834 2.505058 2.585949 3.541367 15 C 3.427828 3.201991 3.333421 4.280407 2.845769 16 H 4.079535 3.450786 3.432744 4.500201 2.777561 17 C 3.898061 2.845715 2.805401 3.894630 3.202105 18 H 4.831900 2.777494 2.339900 3.756843 3.450989 19 O 3.223044 4.375040 4.643481 5.404960 3.946785 20 O 4.010638 3.946765 4.024989 4.898673 4.375070 21 C 3.831173 4.822315 5.004550 5.825772 4.822331 22 H 4.888919 5.638683 5.652861 6.680454 5.638736 23 H 3.608900 5.375555 5.719536 6.290738 5.375523 11 12 13 14 15 11 H 0.000000 12 H 1.746808 0.000000 13 H 2.505040 2.586005 0.000000 14 H 4.211560 4.223305 4.890675 0.000000 15 C 2.805571 3.894700 2.702993 3.751230 0.000000 16 H 2.340043 3.757001 2.635693 4.484837 1.081403 17 C 3.333750 4.280482 3.751237 2.702935 1.383396 18 H 3.433228 4.500380 4.484941 2.635437 2.212288 19 O 4.025064 4.898690 3.069326 4.540045 1.392862 20 O 4.643730 5.404913 4.539885 3.069392 2.259508 21 C 5.004711 5.825737 4.311985 4.312142 2.244525 22 H 5.653081 6.680481 5.127957 5.128026 2.863243 23 H 5.719623 6.290621 4.650664 4.650944 3.089245 16 17 18 19 20 16 H 0.000000 17 C 2.212275 0.000000 18 H 2.692475 1.081402 0.000000 19 O 2.109937 2.259518 3.257680 0.000000 20 O 3.257676 1.392859 2.109937 2.288092 0.000000 21 C 3.161896 2.244525 3.161888 1.420519 1.420522 22 H 3.563328 2.863230 3.563298 2.074963 2.074971 23 H 4.046419 3.089253 4.046420 2.062523 2.062519 21 22 23 21 C 0.000000 22 H 1.104529 0.000000 23 H 1.093569 1.806982 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 -0.813748 -0.705877 1.466686 2 6 0 -1.102910 -1.366415 0.286802 3 6 0 -1.102819 1.366373 0.287095 4 6 0 -0.813687 0.705560 1.466833 5 1 0 -0.370534 -1.245609 2.299746 6 1 0 -0.370412 1.245076 2.300001 7 6 0 -2.082716 -0.778708 -0.707525 8 1 0 -1.882689 -1.171492 -1.713518 9 1 0 -3.087783 -1.139804 -0.449373 10 6 0 -2.082739 0.778953 -0.707287 11 1 0 -1.882866 1.172048 -1.713187 12 1 0 -3.087779 1.139938 -0.448873 13 1 0 -0.963925 2.445317 0.238622 14 1 0 -0.964092 -2.445358 0.238087 15 6 0 0.755826 0.691723 -0.889889 16 1 0 0.450610 1.346264 -1.694782 17 6 0 0.755815 -0.691672 -0.889904 18 1 0 0.450603 -1.346212 -1.694798 19 8 0 1.797234 1.144061 -0.083089 20 8 0 1.797172 -1.144031 -0.083057 21 6 0 2.587507 -0.000001 0.207542 22 1 0 3.494668 -0.000029 -0.422572 23 1 0 2.855777 0.000002 1.267695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534153 0.9990429 0.9274226 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537761259368 -1.333914512032 2.771634396493 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.537761259368 -1.333914512032 2.771634396493 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.537761259368 -1.333914512032 2.771634396493 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537761259368 -1.333914512032 2.771634396493 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.084198518413 -2.582150034339 0.541977995153 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.084198518413 -2.582150034339 0.541977995153 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.084198518413 -2.582150034339 0.541977995153 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.084198518413 -2.582150034339 0.541977995153 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084025591839 2.582071633821 0.542530980256 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.084025591839 2.582071633821 0.542530980256 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.084025591839 2.582071633821 0.542530980256 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084025591839 2.582071633821 0.542530980256 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.537645283206 1.333316020948 2.771912822603 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.537645283206 1.333316020948 2.771912822603 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.537645283206 1.333316020948 2.771912822603 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.537645283206 1.333316020948 2.771912822603 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.700208675723 -2.353859552337 4.345889585276 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.700208675723 -2.353859552337 4.345889585276 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.699977510125 2.352853109651 4.346372080960 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.699977510125 2.352853109651 4.346372080960 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -3.935762762438 -1.471545252201 -1.337029305163 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -3.935762762438 -1.471545252201 -1.337029305163 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -3.935762762438 -1.471545252201 -1.337029305163 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -3.935762762438 -1.471545252201 -1.337029305163 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.557766957571 -2.213799005610 -3.238079959293 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -3.557766957571 -2.213799005610 -3.238079959293 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -5.835065101864 -2.153918347999 -0.849192024264 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -5.835065101864 -2.153918347999 -0.849192024264 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.935805749430 1.472007458791 -1.336579423534 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -3.935805749430 1.472007458791 -1.336579423534 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -3.935805749430 1.472007458791 -1.336579423534 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.935805749430 1.472007458791 -1.336579423534 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.558101509140 2.214849878449 -3.237454197357 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -3.558101509140 2.214849878449 -3.237454197357 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -5.835056829375 2.154170578384 -0.848246158336 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -5.835056829375 2.154170578384 -0.848246158336 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -1.821553828989 4.620979853787 0.450929577580 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -1.821553828989 4.620979853787 0.450929577580 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.821870651405 -4.621057043651 0.449918362924 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.821870651405 -4.621057043651 0.449918362924 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.428303760998 1.307167557150 -1.681645605817 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 1.428303760998 1.307167557150 -1.681645605817 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 1.428303760998 1.307167557150 -1.681645605817 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.428303760998 1.307167557150 -1.681645605817 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 0.851530291586 2.544069463091 -3.202673278827 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 0.851530291586 2.544069463091 -3.202673278827 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 1.428283717592 -1.307071541027 -1.681674320927 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 1.428283717592 -1.307071541027 -1.681674320927 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 1.428283717592 -1.307071541027 -1.681674320927 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 1.428283717592 -1.307071541027 -1.681674320927 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.851517056256 -2.543971634005 -3.202703219162 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.851517056256 -2.543971634005 -3.202703219162 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.396279409771 2.161962007472 -0.157015454769 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.396279409771 2.161962007472 -0.157015454769 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.396279409771 2.161962007472 -0.157015454769 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.396279409771 2.161962007472 -0.157015454769 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.396163488346 -2.161905518722 -0.156954264506 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.396163488346 -2.161905518722 -0.156954264506 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.396163488346 -2.161905518722 -0.156954264506 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.396163488346 -2.161905518722 -0.156954264506 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.889679932387 -0.000001182596 0.392196823092 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.889679932387 -0.000001182596 0.392196823092 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.889679932387 -0.000001182596 0.392196823092 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.889679932387 -0.000001182596 0.392196823092 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.603965174588 -0.000054680782 -0.798545066892 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.603965174588 -0.000054680782 -0.798545066892 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.396635879130 0.000004579929 2.395595878663 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 5.396635879130 0.000004579929 2.395595878663 0.1612777588D+00 0.1000000000D+01 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 649.1442599170 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\endo\TS_B3LYP.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=164757679. 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) = -500.490586541 A.U. after 1 cycles NFock= 1 Conv=0.18D-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= 1.28D+02 6.57D+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= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.70D-13 9.82D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.18D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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 -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01135 Alpha virt. eigenvalues -- 1.05343 1.07612 1.12042 1.12967 1.14031 Alpha virt. eigenvalues -- 1.14810 1.19961 1.20299 1.25152 1.28995 Alpha virt. eigenvalues -- 1.31432 1.32932 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53313 1.56386 1.58416 Alpha virt. eigenvalues -- 1.62899 1.64402 1.67985 1.73243 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05926 2.07781 Alpha virt. eigenvalues -- 2.09879 2.11356 2.18123 2.18372 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27823 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51088 2.55041 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80345 2.88869 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13759 4.01188 4.12431 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 2 2S 0.00008 0.00000 -0.00003 -0.00021 0.00032 3 2PX 0.00006 0.00004 -0.00004 -0.00009 0.00005 4 2PY -0.00001 -0.00001 -0.00001 -0.00005 -0.00002 5 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 6 3S -0.00097 0.00005 0.00056 0.00021 -0.00042 7 3PX -0.00010 -0.00001 0.00004 0.00015 -0.00041 8 3PY -0.00029 0.00001 -0.00012 0.00018 -0.00110 9 3PZ 0.00033 0.00004 -0.00013 -0.00010 -0.00054 10 4XX 0.00008 0.00003 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00003 -0.00001 -0.00013 0.00013 12 4ZZ 0.00003 0.00001 0.00000 -0.00014 0.00013 13 4XY -0.00001 0.00001 -0.00001 0.00004 -0.00008 14 4XZ -0.00001 -0.00001 0.00002 -0.00003 0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 16 2 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 17 2S -0.00011 -0.00007 0.00008 -0.00040 0.00093 18 2PX 0.00003 0.00004 0.00004 -0.00006 0.00005 19 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 20 2PZ 0.00002 0.00002 0.00002 -0.00002 0.00005 21 3S 0.00095 0.00042 -0.00054 0.00143 -0.00418 22 3PX -0.00006 -0.00013 -0.00018 0.00077 -0.00116 23 3PY 0.00040 0.00015 -0.00038 0.00028 -0.00133 24 3PZ -0.00019 -0.00026 -0.00029 -0.00005 -0.00027 25 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 26 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 28 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 29 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 30 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 31 3 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 32 2S 0.00009 -0.00010 0.00008 -0.00040 -0.00093 33 2PX -0.00002 0.00004 0.00004 -0.00006 -0.00005 34 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 35 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 36 3S -0.00078 0.00068 -0.00054 0.00143 0.00418 37 3PX 0.00002 -0.00015 -0.00018 0.00077 0.00116 38 3PY 0.00034 -0.00026 0.00038 -0.00028 -0.00133 39 3PZ 0.00010 -0.00030 -0.00029 -0.00005 0.00027 40 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 44 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 45 4YZ -0.00001 0.00002 0.00002 0.00000 0.00001 46 4 C 1S -0.00002 0.00001 -0.00001 -0.00016 -0.00014 47 2S -0.00008 0.00003 -0.00003 -0.00021 -0.00032 48 2PX -0.00005 0.00005 -0.00004 -0.00009 -0.00005 49 2PY -0.00001 0.00001 0.00001 0.00005 -0.00003 50 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 51 3S 0.00094 -0.00024 0.00056 0.00021 0.00042 52 3PX 0.00009 -0.00004 0.00004 0.00015 0.00041 53 3PY -0.00028 0.00007 0.00012 -0.00018 -0.00110 54 3PZ -0.00030 0.00014 -0.00013 -0.00010 0.00054 55 4XX -0.00007 0.00006 -0.00003 -0.00015 -0.00015 56 4YY -0.00004 0.00004 -0.00001 -0.00013 -0.00013 57 4ZZ -0.00003 0.00002 0.00000 -0.00014 -0.00013 58 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 59 4XZ 0.00001 -0.00001 0.00002 -0.00003 -0.00002 60 4YZ 0.00001 0.00000 0.00000 -0.00004 0.00001 61 5 H 1S 0.00004 0.00001 -0.00003 0.00005 0.00002 62 2S -0.00006 -0.00001 -0.00005 -0.00014 0.00013 63 6 H 1S -0.00004 0.00002 -0.00003 0.00005 -0.00002 64 2S 0.00005 -0.00003 -0.00005 -0.00014 -0.00013 65 7 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 66 2S 0.00012 0.00005 -0.00005 -0.00009 0.00007 67 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 68 2PY 0.00000 0.00002 -0.00004 -0.00003 -0.00001 69 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 70 3S -0.00089 -0.00035 0.00003 0.00021 0.00052 71 3PX -0.00045 -0.00013 0.00022 0.00031 -0.00031 72 3PY -0.00014 0.00009 0.00017 -0.00004 0.00019 73 3PZ -0.00014 -0.00010 0.00006 -0.00029 0.00052 74 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00006 75 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 76 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 77 4XY 0.00000 0.00001 0.00000 -0.00003 -0.00001 78 4XZ -0.00002 -0.00002 0.00002 -0.00002 0.00001 79 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 80 8 H 1S 0.00006 0.00002 -0.00002 -0.00003 0.00004 81 2S -0.00003 -0.00001 0.00007 -0.00036 0.00027 82 9 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 83 2S -0.00010 0.00000 0.00011 0.00031 -0.00036 84 10 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 85 2S -0.00010 0.00009 -0.00005 -0.00009 -0.00007 86 2PX -0.00002 0.00000 -0.00004 -0.00013 -0.00014 87 2PY 0.00000 -0.00002 0.00004 0.00003 -0.00001 88 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 89 3S 0.00075 -0.00060 0.00003 0.00021 -0.00052 90 3PX 0.00039 -0.00026 0.00022 0.00031 0.00031 91 3PY -0.00016 -0.00005 -0.00017 0.00004 0.00019 92 3PZ 0.00011 -0.00013 0.00006 -0.00029 -0.00052 93 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 94 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 95 4ZZ -0.00001 0.00001 -0.00002 -0.00003 -0.00003 96 4XY 0.00000 -0.00001 0.00000 0.00003 -0.00001 97 4XZ 0.00002 -0.00002 0.00002 -0.00002 -0.00001 98 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 99 11 H 1S -0.00005 0.00004 -0.00002 -0.00003 -0.00004 100 2S 0.00002 -0.00001 0.00007 -0.00036 -0.00027 101 12 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 102 2S 0.00009 -0.00003 0.00011 0.00031 0.00036 103 13 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 104 2S -0.00005 0.00004 -0.00012 -0.00010 -0.00006 105 14 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 106 2S 0.00006 0.00003 -0.00012 -0.00011 0.00006 107 15 C 1S -0.00001 0.00000 -0.00012 0.70183 0.70257 108 2S -0.00012 0.00027 -0.00037 0.03459 0.03563 109 2PX -0.00019 0.00017 0.00006 0.00042 0.00032 110 2PY -0.00007 0.00014 0.00013 0.00028 -0.00007 111 2PZ -0.00015 0.00016 0.00003 0.00052 0.00061 112 3S 0.00141 -0.00154 0.00100 -0.00726 -0.01891 113 3PX 0.00100 -0.00053 0.00084 0.00005 0.00002 114 3PY 0.00039 -0.00056 -0.00051 -0.00055 0.00447 115 3PZ 0.00090 -0.00051 0.00071 -0.00060 -0.00249 116 4XX -0.00008 0.00006 0.00012 -0.00638 -0.00611 117 4YY -0.00014 0.00001 -0.00003 -0.00643 -0.00590 118 4ZZ -0.00006 0.00001 -0.00006 -0.00634 -0.00607 119 4XY -0.00002 0.00007 -0.00004 0.00009 -0.00004 120 4XZ -0.00005 0.00005 0.00017 0.00020 0.00020 121 4YZ -0.00002 0.00007 0.00001 -0.00008 -0.00001 122 16 H 1S 0.00000 0.00011 0.00006 -0.00027 -0.00008 123 2S 0.00008 0.00006 0.00031 0.00163 0.00089 124 17 C 1S 0.00001 0.00000 -0.00012 0.70223 -0.70217 125 2S 0.00019 0.00022 -0.00037 0.03461 -0.03561 126 2PX 0.00023 0.00011 0.00006 0.00042 -0.00032 127 2PY -0.00011 -0.00011 -0.00013 -0.00028 -0.00007 128 2PZ 0.00020 0.00011 0.00003 0.00052 -0.00061 129 3S -0.00181 -0.00105 0.00100 -0.00727 0.01890 130 3PX -0.00111 -0.00021 0.00084 0.00005 -0.00002 131 3PY 0.00054 0.00042 0.00051 0.00055 0.00447 132 3PZ -0.00101 -0.00022 0.00071 -0.00060 0.00249 133 4XX 0.00009 0.00004 0.00012 -0.00638 0.00611 134 4YY 0.00014 -0.00003 -0.00003 -0.00643 0.00590 135 4ZZ 0.00006 -0.00001 -0.00006 -0.00635 0.00607 136 4XY -0.00004 -0.00006 0.00004 -0.00009 -0.00004 137 4XZ 0.00006 0.00003 0.00017 0.00020 -0.00020 138 4YZ -0.00004 -0.00007 -0.00001 0.00008 -0.00001 139 18 H 1S 0.00003 0.00011 0.00006 -0.00027 0.00008 140 2S -0.00005 0.00008 0.00031 0.00163 -0.00089 141 19 O 1S -0.58910 0.79902 -0.00006 -0.00003 -0.00013 142 2S -0.01522 0.02077 0.00005 0.00011 -0.00031 143 2PX 0.00008 -0.00009 -0.00010 0.00010 0.00007 144 2PY 0.00054 -0.00069 0.00000 -0.00004 0.00003 145 2PZ 0.00019 -0.00025 -0.00005 0.00003 0.00003 146 3S -0.00802 0.01043 0.00094 -0.00008 0.00324 147 3PX 0.00023 -0.00021 0.00058 -0.00043 -0.00052 148 3PY 0.00016 -0.00036 0.00045 0.00072 -0.00023 149 3PZ 0.00019 -0.00011 0.00039 0.00015 -0.00001 150 4XX 0.00488 -0.00661 -0.00014 -0.00015 -0.00034 151 4YY 0.00489 -0.00669 -0.00049 -0.00001 -0.00036 152 4ZZ 0.00491 -0.00657 0.00005 -0.00005 -0.00033 153 4XY -0.00002 0.00002 0.00025 -0.00004 -0.00016 154 4XZ 0.00001 -0.00003 -0.00017 -0.00030 -0.00037 155 4YZ 0.00000 -0.00001 0.00004 -0.00014 -0.00014 156 20 O 1S 0.79901 0.58911 -0.00006 -0.00003 0.00013 157 2S 0.02068 0.01534 0.00005 0.00011 0.00031 158 2PX -0.00011 -0.00006 -0.00010 0.00010 -0.00007 159 2PY 0.00072 0.00050 0.00000 0.00004 0.00003 160 2PZ -0.00025 -0.00018 -0.00005 0.00003 -0.00003 161 3S 0.01075 0.00760 0.00094 -0.00008 -0.00324 162 3PX -0.00028 -0.00013 0.00058 -0.00043 0.00052 163 3PY 0.00026 0.00030 -0.00045 -0.00072 -0.00023 164 3PZ -0.00021 -0.00005 0.00039 0.00015 0.00001 165 4XX -0.00662 -0.00487 -0.00014 -0.00015 0.00034 166 4YY -0.00665 -0.00495 -0.00049 -0.00001 0.00036 167 4ZZ -0.00663 -0.00483 0.00005 -0.00005 0.00033 168 4XY -0.00003 -0.00001 -0.00025 0.00004 -0.00016 169 4XZ -0.00001 -0.00003 -0.00017 -0.00030 0.00037 170 4YZ 0.00001 0.00001 -0.00004 0.00014 -0.00014 171 21 C 1S 0.00000 0.00002 0.99303 0.00002 0.00000 172 2S 0.00005 0.00036 0.04865 -0.00053 0.00000 173 2PX -0.00004 -0.00027 -0.00093 -0.00014 0.00000 174 2PY -0.00043 0.00007 0.00000 0.00000 -0.00006 175 2PZ -0.00001 -0.00007 -0.00040 -0.00001 0.00000 176 3S -0.00041 -0.00274 -0.01346 0.00269 0.00000 177 3PX 0.00012 0.00081 0.00021 -0.00125 0.00000 178 3PY 0.00117 -0.00018 0.00000 0.00000 -0.00003 179 3PZ 0.00002 0.00011 0.00041 -0.00115 0.00000 180 4XX 0.00002 0.00015 -0.00874 0.00018 0.00000 181 4YY 0.00006 0.00037 -0.00875 0.00004 0.00000 182 4ZZ 0.00000 0.00003 -0.00880 -0.00009 0.00000 183 4XY 0.00019 -0.00003 0.00000 0.00000 -0.00004 184 4XZ 0.00001 0.00006 0.00006 0.00017 0.00000 185 4YZ 0.00006 -0.00001 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4.996738 0.567565 0.005863 -0.049077 4 C 0.513832 -0.040452 0.567565 4.863750 -0.050070 0.366954 5 H 0.366954 -0.049076 0.005863 -0.050070 0.612034 -0.007056 6 H -0.050070 0.005863 -0.049077 0.366954 -0.007056 0.612036 7 C -0.024796 0.371241 -0.035090 -0.030119 0.005622 -0.000116 8 H 0.003489 -0.037711 0.001628 0.000899 -0.000185 0.000016 9 H -0.005805 -0.034288 0.002206 0.001827 -0.000064 -0.000002 10 C -0.030116 -0.035091 0.371236 -0.024797 -0.000116 0.005622 11 H 0.000899 0.001630 -0.037706 0.003490 0.000016 -0.000185 12 H 0.001828 0.002205 -0.034291 -0.005807 -0.000002 -0.000064 13 H 0.007059 0.000197 0.361729 -0.038391 -0.000146 -0.007911 14 H -0.038390 0.361727 0.000197 0.007059 -0.007911 -0.000146 15 C -0.027134 -0.005099 0.108668 -0.014273 0.000247 0.000047 16 H 0.001155 0.001566 -0.025381 -0.000241 0.000012 -0.000105 17 C -0.014278 0.108674 -0.005095 -0.027138 0.000047 0.000247 18 H -0.000242 -0.025389 0.001566 0.001155 -0.000105 0.000012 19 O 0.002493 -0.000063 -0.020440 0.001624 -0.000013 0.000454 20 O 0.001626 -0.020442 -0.000064 0.002495 0.000455 -0.000013 21 C 0.002093 0.001062 0.001062 0.002093 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000088 7 8 9 10 11 12 1 C -0.024796 0.003489 -0.005805 -0.030116 0.000899 0.001828 2 C 0.371241 -0.037711 -0.034288 -0.035091 0.001630 0.002205 3 C -0.035090 0.001628 0.002206 0.371236 -0.037706 -0.034291 4 C -0.030119 0.000899 0.001827 -0.024797 0.003490 -0.005807 5 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 6 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 7 C 5.075089 0.356908 0.368642 0.329146 -0.028744 -0.035155 8 H 0.356908 0.625253 -0.043450 -0.028744 -0.011487 0.004712 9 H 0.368642 -0.043450 0.601471 -0.035154 0.004711 -0.010679 10 C 0.329146 -0.028744 -0.035154 5.075083 0.356912 0.368642 11 H -0.028744 -0.011487 0.004711 0.356912 0.625240 -0.043449 12 H -0.035155 0.004712 -0.010679 0.368642 -0.043449 0.601473 13 H 0.005215 -0.000165 -0.000109 -0.053191 -0.001212 -0.000542 14 H -0.053192 -0.001211 -0.000543 0.005215 -0.000165 -0.000109 15 C -0.008676 0.000464 0.000388 -0.016330 -0.005287 0.002106 16 H 0.000177 -0.000511 0.000014 -0.002064 0.007911 -0.000275 17 C -0.016330 -0.005289 0.002106 -0.008677 0.000464 0.000388 18 H -0.002068 0.007914 -0.000275 0.000178 -0.000510 0.000014 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.007059 -0.038390 -0.027134 0.001155 -0.014278 -0.000242 2 C 0.000197 0.361727 -0.005099 0.001566 0.108674 -0.025389 3 C 0.361729 0.000197 0.108668 -0.025381 -0.005095 0.001566 4 C -0.038391 0.007059 -0.014273 -0.000241 -0.027138 0.001155 5 H -0.000146 -0.007911 0.000247 0.000012 0.000047 -0.000105 6 H -0.007911 -0.000146 0.000047 -0.000105 0.000247 0.000012 7 C 0.005215 -0.053192 -0.008676 0.000177 -0.016330 -0.002068 8 H -0.000165 -0.001211 0.000464 -0.000511 -0.005289 0.007914 9 H -0.000109 -0.000543 0.000388 0.000014 0.002106 -0.000275 10 C -0.053191 0.005215 -0.016330 -0.002064 -0.008677 0.000178 11 H -0.001212 -0.000165 -0.005287 0.007911 0.000464 -0.000510 12 H -0.000542 -0.000109 0.002106 -0.000275 0.000388 0.000014 13 H 0.610154 -0.000003 -0.008924 0.000007 0.000944 -0.000045 14 H -0.000003 0.610157 0.000944 -0.000045 -0.008926 0.000007 15 C -0.008924 0.000944 4.925809 0.363411 0.511392 -0.045551 16 H 0.000007 -0.000045 0.363411 0.566949 -0.045550 -0.000242 17 C 0.000944 -0.008926 0.511392 -0.045550 4.925821 0.363412 18 H -0.000045 0.000007 -0.045551 -0.000242 0.363412 0.566948 19 O 0.000694 -0.000014 0.232656 -0.034867 -0.040897 0.002095 20 O -0.000014 0.000694 -0.040898 0.002095 0.232650 -0.034865 21 C -0.000074 -0.000074 -0.062515 0.005511 -0.062514 0.005511 22 H 0.000000 0.000000 0.005054 0.000721 0.005052 0.000721 23 H 0.000003 0.000003 0.005085 -0.000316 0.005087 -0.000316 19 20 21 22 23 1 C 0.002493 0.001626 0.002093 0.000173 -0.000027 2 C -0.000063 -0.020442 0.001062 -0.000104 0.000223 3 C -0.020440 -0.000064 0.001062 -0.000104 0.000223 4 C 0.001624 0.002495 0.002093 0.000173 -0.000027 5 H -0.000013 0.000455 0.000109 0.000002 0.000088 6 H 0.000454 -0.000013 0.000109 0.000002 0.000088 7 C 0.000172 0.000367 0.000003 0.000003 -0.000003 8 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 9 H -0.000001 -0.000024 0.000000 0.000000 0.000000 10 C 0.000367 0.000172 0.000003 0.000003 -0.000003 11 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 12 H -0.000024 -0.000001 0.000000 0.000000 0.000000 13 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 14 H -0.000014 0.000694 -0.000074 0.000000 0.000003 15 C 0.232656 -0.040898 -0.062515 0.005054 0.005085 16 H -0.034867 0.002095 0.005511 0.000721 -0.000316 17 C -0.040897 0.232650 -0.062514 0.005052 0.005087 18 H 0.002095 -0.034865 0.005511 0.000721 -0.000316 19 O 8.198864 -0.046016 0.265671 -0.050473 -0.034081 20 O -0.046016 8.198863 0.265672 -0.050471 -0.034081 21 C 0.265671 0.265672 4.653398 0.344924 0.370048 22 H -0.050473 -0.050471 0.344924 0.685956 -0.067647 23 H -0.034081 -0.034081 0.370048 -0.067647 0.603075 Mulliken charges: 1 1 C -0.101586 2 C -0.147913 3 C -0.147904 4 C -0.101602 5 H 0.123299 6 H 0.123297 7 C -0.278295 8 H 0.127343 9 H 0.149027 10 C -0.278296 11 H 0.127347 12 H 0.149029 13 H 0.124725 14 H 0.124724 15 C 0.078414 16 H 0.160068 17 C 0.078410 18 H 0.160073 19 O -0.478339 20 O -0.478339 21 C 0.207927 22 H 0.126014 23 H 0.152579 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021713 2 C -0.023188 3 C -0.023180 4 C 0.021695 7 C -0.001925 10 C -0.001921 15 C 0.238482 17 C 0.238483 19 O -0.478339 20 O -0.478339 21 C 0.486519 APT charges: 1 1 C -0.068045 2 C 0.096361 3 C 0.096371 4 C -0.068063 5 H 0.007987 6 H 0.007984 7 C 0.094284 8 H -0.045915 9 H -0.051913 10 C 0.094285 11 H -0.045910 12 H -0.051917 13 H -0.023344 14 H -0.023347 15 C 0.311557 16 H 0.010285 17 C 0.311539 18 H 0.010283 19 O -0.647144 20 O -0.647143 21 C 0.812948 22 H -0.128398 23 H -0.052745 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060058 2 C 0.073014 3 C 0.073027 4 C -0.060079 7 C -0.003543 10 C -0.003543 15 C 0.321842 17 C 0.321822 19 O -0.647144 20 O -0.647143 21 C 0.631805 Electronic spatial extent (au): = 1485.1767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3030 ZZ= -62.1437 XY= -0.0003 XZ= 2.8242 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= -0.0003 XZ= 2.8242 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7706 YYY= -0.0004 ZZZ= -0.9026 XYY= -4.0792 XXY= -0.0003 XXZ= 0.4498 XZZ= 11.0202 YZZ= 0.0000 YYZ= -2.8065 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9073 YYYY= -453.5188 ZZZZ= -374.8225 XXXY= -0.0018 XXXZ= 18.8609 YYYX= 0.0001 YYYZ= 0.0003 ZZZX= 10.3947 ZZZY= -0.0018 XXYY= -281.2243 XXZZ= -255.2297 YYZZ= -134.5010 XXYZ= 0.0016 YYXZ= 1.1862 ZZXY= -0.0001 N-N= 6.491442599170D+02 E-N=-2.463396256439D+03 KE= 4.958692848638D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026206 2 O -19.168145 29.026413 3 O -10.286021 15.888299 4 O -10.237378 15.880866 5 O -10.236770 15.892190 6 O -10.185785 15.881677 7 O -10.185615 15.887771 8 O -10.184998 15.891277 9 O -10.184983 15.885137 10 O -10.169178 15.876564 11 O -10.168689 15.886139 12 O -1.102113 2.290469 13 O -1.006406 2.783783 14 O -0.830583 1.393774 15 O -0.761100 1.732926 16 O -0.735993 1.473515 17 O -0.729959 1.511908 18 O -0.641462 1.871427 19 O -0.607851 1.696527 20 O -0.606735 1.505361 21 O -0.585295 1.405903 22 O -0.528810 1.344193 23 O -0.500668 1.235655 24 O -0.494694 0.988528 25 O -0.470844 1.372457 26 O -0.453095 1.129726 27 O -0.451443 1.558047 28 O -0.439881 1.455832 29 O -0.408474 1.373778 30 O -0.397519 1.222878 31 O -0.388483 1.335214 32 O -0.379531 1.738067 33 O -0.362682 1.577324 34 O -0.351210 2.030346 35 O -0.345827 1.372126 36 O -0.328501 2.080147 37 O -0.322522 1.474670 38 O -0.317249 1.376130 39 O -0.274651 1.485674 40 O -0.196483 1.364431 41 O -0.190515 1.731285 42 V -0.004622 1.485923 43 V 0.015432 1.609514 44 V 0.081001 0.915248 45 V 0.109307 1.687695 46 V 0.112674 1.183783 47 V 0.119653 0.934087 48 V 0.130577 1.027770 49 V 0.133833 1.168534 50 V 0.145664 1.769730 51 V 0.154505 1.476301 52 V 0.169647 1.340507 53 V 0.171651 1.166028 54 V 0.175192 1.480659 55 V 0.180019 1.673933 56 V 0.197236 1.280004 57 V 0.202998 1.210216 58 V 0.212509 2.247412 59 V 0.242897 1.377322 60 V 0.243185 1.426406 61 V 0.247893 1.298384 62 V 0.305769 1.659870 63 V 0.317431 1.461575 64 V 0.328671 1.784429 65 V 0.375847 2.420502 66 V 0.435524 1.974848 67 V 0.470780 1.836060 68 V 0.482679 1.849516 69 V 0.487321 1.723772 70 V 0.505734 1.943600 71 V 0.530410 2.089127 72 V 0.534098 2.108750 73 V 0.546823 2.682777 74 V 0.570173 2.010574 75 V 0.573647 2.105204 76 V 0.582496 1.892918 77 V 0.582919 2.333128 78 V 0.605969 2.037493 79 V 0.626450 1.941507 80 V 0.646686 2.544741 81 V 0.651717 2.585730 82 V 0.680281 2.396456 83 V 0.691774 2.207449 84 V 0.725479 2.419976 85 V 0.738151 2.502925 86 V 0.747096 2.102233 87 V 0.763054 2.595401 88 V 0.804862 2.689986 89 V 0.813021 2.493281 90 V 0.824739 2.636251 91 V 0.835675 2.550301 92 V 0.847815 2.543850 93 V 0.849115 2.717505 94 V 0.859116 2.467562 95 V 0.866605 2.758921 96 V 0.882300 2.477154 97 V 0.888053 2.763384 98 V 0.891083 2.716583 99 V 0.897251 2.421002 100 V 0.904019 2.640386 101 V 0.919497 2.645899 102 V 0.950553 2.581724 103 V 0.962274 2.723158 104 V 0.973370 2.502611 105 V 0.985606 2.701938 106 V 1.011351 2.626808 107 V 1.053427 2.444106 108 V 1.076115 2.863428 109 V 1.120425 2.670274 110 V 1.129672 2.448766 111 V 1.140314 2.491354 112 V 1.148105 2.912416 113 V 1.199609 2.731583 114 V 1.202986 2.410039 115 V 1.251519 2.443011 116 V 1.289952 2.614397 117 V 1.314321 3.088385 118 V 1.329320 2.513724 119 V 1.399919 2.550934 120 V 1.415040 2.593786 121 V 1.441397 2.613819 122 V 1.462971 2.614737 123 V 1.486726 2.665683 124 V 1.533135 2.751260 125 V 1.563861 2.815517 126 V 1.584159 2.784698 127 V 1.628995 2.826461 128 V 1.644023 2.794669 129 V 1.679849 2.875086 130 V 1.732431 2.883888 131 V 1.746851 2.873361 132 V 1.759800 3.108716 133 V 1.792158 3.008152 134 V 1.857994 3.081153 135 V 1.870892 3.167629 136 V 1.893818 3.375208 137 V 1.898633 3.266026 138 V 1.944166 3.272838 139 V 1.961287 3.454043 140 V 1.963135 3.439933 141 V 1.988870 3.731257 142 V 2.013164 3.677564 143 V 2.015461 3.676374 144 V 2.023236 3.500466 145 V 2.059257 3.569054 146 V 2.077815 3.498423 147 V 2.098794 3.469700 148 V 2.113560 3.535458 149 V 2.181229 3.674454 150 V 2.183720 3.631550 151 V 2.237844 3.551362 152 V 2.261893 3.625853 153 V 2.278226 3.580936 154 V 2.279620 3.533967 155 V 2.316277 3.724476 156 V 2.318615 3.591506 157 V 2.372394 3.754111 158 V 2.414591 3.847204 159 V 2.448608 3.809407 160 V 2.459891 3.794916 161 V 2.464064 3.874404 162 V 2.482325 3.840161 163 V 2.510885 4.035270 164 V 2.550412 3.953421 165 V 2.590769 4.382846 166 V 2.633655 4.414810 167 V 2.648742 4.252934 168 V 2.674130 4.230535 169 V 2.691908 4.389549 170 V 2.701513 4.314820 171 V 2.754761 4.306846 172 V 2.767590 4.287600 173 V 2.803450 4.638536 174 V 2.888686 4.501875 175 V 2.896750 4.660081 176 V 2.943394 4.756899 177 V 3.132752 4.935472 178 V 3.137585 4.878477 179 V 4.011877 10.923856 180 V 4.124314 10.774148 181 V 4.127728 10.127358 182 V 4.223117 10.317911 183 V 4.288361 10.231828 184 V 4.360760 10.435612 185 V 4.379899 10.329658 186 V 4.448622 10.394586 187 V 4.509002 10.502718 188 V 4.603251 10.567462 189 V 4.870949 11.529639 Total kinetic energy from orbitals= 4.958692848638D+02 Exact polarizability: 113.356 0.001 96.187 -1.770 0.000 95.221 Approx polarizability: 162.475 0.003 176.001 -16.890 0.000 166.125 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 --- -520.9010 -6.4123 -4.6735 -4.6097 0.0006 0.0009 Low frequencies --- 0.0009 65.8775 111.1123 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1846554 6.7630731 5.4550383 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 -- -520.9010 65.8669 111.1116 Red. masses -- 7.0573 3.4203 2.2872 Frc consts -- 1.1282 0.0087 0.0166 IR Inten -- 0.5113 0.3410 1.2874 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 2 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 3 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 4 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 5 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 6 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 7 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 8 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 9 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 10 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 11 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 12 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 13 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 14 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 15 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 16 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 17 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 18 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 19 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 20 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 21 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 22 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 23 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8500 162.6199 167.6210 Red. masses -- 4.4022 2.6033 4.6582 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0841 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.04 -0.03 0.09 0.03 0.22 0.00 -0.13 2 6 0.24 0.10 -0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 3 6 -0.24 0.10 0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 4 6 -0.08 0.04 0.04 0.04 0.09 -0.03 0.22 0.00 -0.13 5 1 0.13 0.04 -0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 6 1 -0.13 0.04 0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 7 6 0.14 0.02 -0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 8 1 0.22 0.16 -0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 9 1 0.20 -0.18 -0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 10 6 -0.14 0.02 0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 11 1 -0.22 0.16 0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 12 1 -0.20 -0.18 0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 13 1 -0.32 0.11 0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 14 1 0.32 0.11 -0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 15 6 0.07 -0.05 -0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 16 1 0.00 -0.04 -0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 17 6 -0.07 -0.05 0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 18 1 0.00 -0.04 0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 19 8 0.06 -0.05 -0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 20 8 -0.06 -0.05 0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 21 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 22 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 7 8 9 A A A Frequencies -- 232.5560 264.5643 391.1408 Red. masses -- 4.1724 4.1078 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0750 0.7801 3.5615 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 -0.16 -0.01 0.05 2 6 0.07 0.06 -0.07 0.05 -0.01 0.09 0.14 0.01 -0.04 3 6 -0.07 0.06 0.07 0.05 0.01 0.09 0.14 -0.01 -0.04 4 6 -0.05 -0.01 0.03 0.05 0.01 0.08 -0.16 0.01 0.05 5 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 -0.33 0.02 0.16 6 1 -0.08 -0.02 0.06 0.01 0.01 0.10 -0.33 -0.02 0.16 7 6 -0.05 0.12 0.06 0.24 0.00 -0.07 0.01 -0.01 0.10 8 1 -0.28 0.05 0.04 0.43 0.00 -0.03 -0.19 -0.01 0.06 9 1 -0.02 0.21 0.29 0.18 0.01 -0.29 0.05 0.02 0.30 10 6 0.05 0.12 -0.06 0.24 0.00 -0.07 0.01 0.01 0.10 11 1 0.28 0.05 -0.04 0.43 0.00 -0.03 -0.19 0.01 0.06 12 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 0.05 -0.02 0.30 13 1 -0.01 0.05 0.13 0.06 0.01 0.11 0.25 -0.03 -0.08 14 1 0.01 0.05 -0.13 0.06 -0.01 0.11 0.25 0.03 -0.08 15 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 0.11 0.00 -0.17 16 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 0.16 0.03 -0.17 17 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 0.11 0.00 -0.17 18 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 0.16 -0.03 -0.17 19 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 -0.01 0.04 20 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 0.01 0.04 21 6 0.00 0.10 0.00 -0.15 0.00 -0.03 -0.03 0.00 -0.01 22 1 0.00 0.27 0.00 -0.18 0.00 -0.08 -0.08 0.00 -0.07 23 1 0.00 0.13 0.00 -0.10 0.00 -0.05 0.02 0.00 -0.03 10 11 12 A A A Frequencies -- 527.5261 549.2852 582.5752 Red. masses -- 3.2826 5.4810 3.8360 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0240 0.0083 1.1333 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 -0.08 -0.07 0.18 -0.20 -0.12 0.03 0.02 2 6 -0.09 -0.02 0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 3 6 0.09 -0.02 -0.05 0.08 0.06 0.16 -0.07 0.03 0.04 4 6 -0.23 0.03 0.08 0.07 0.18 0.20 0.12 0.03 -0.02 5 1 0.52 0.08 -0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 6 1 -0.52 0.08 0.21 0.04 0.02 0.31 0.28 0.00 -0.09 7 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 8 1 0.13 0.05 0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 9 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 10 6 0.01 0.02 0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 11 1 -0.13 0.05 -0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 12 1 0.07 0.03 0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 13 1 -0.04 0.00 0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 14 1 0.04 0.00 -0.02 0.09 0.07 0.09 0.04 0.03 0.02 15 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 16 1 -0.05 -0.05 0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 17 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 18 1 0.05 -0.05 -0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 19 8 0.03 -0.01 -0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 20 8 -0.03 -0.01 0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 21 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 22 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 23 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 597.3776 700.9897 744.6221 Red. masses -- 5.4915 1.1696 6.5797 Frc consts -- 1.1546 0.3386 2.1495 IR Inten -- 2.4055 19.8458 1.5309 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 2 6 -0.02 0.32 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 3 6 -0.02 -0.32 0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 4 6 0.08 -0.03 0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 5 1 0.04 -0.22 0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 6 1 0.04 0.22 0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 7 6 -0.13 0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 8 1 0.08 -0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 9 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 0.03 0.06 10 6 -0.13 -0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 11 1 0.08 0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 12 1 -0.09 0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 0.06 13 1 -0.08 -0.31 -0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 14 1 -0.08 0.31 -0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 15 6 0.06 0.02 -0.08 0.01 -0.02 0.02 0.11 0.03 0.07 16 1 0.20 0.01 -0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 17 6 0.06 -0.02 -0.08 0.01 0.02 0.02 0.11 -0.03 0.07 18 1 0.20 -0.01 -0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 19 8 0.00 -0.01 0.01 0.00 0.03 0.00 0.01 0.39 -0.01 20 8 0.00 0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 21 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 22 1 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 23 1 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 16 17 18 A A A Frequencies -- 781.1956 817.5807 818.3725 Red. masses -- 1.1467 1.6027 1.5537 Frc consts -- 0.4123 0.6312 0.6131 IR Inten -- 15.4375 0.9676 26.5995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 -0.04 0.08 0.01 0.00 0.03 2 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 -0.01 0.00 0.01 3 6 -0.01 0.04 0.01 0.03 0.06 -0.02 0.01 0.00 -0.01 4 6 -0.04 0.00 0.02 0.07 -0.04 -0.08 -0.01 0.00 -0.03 5 1 0.27 0.08 -0.09 0.28 0.01 -0.07 0.13 0.05 0.00 6 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 -0.13 0.05 0.00 7 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 -0.04 0.00 -0.01 8 1 0.19 0.10 0.02 0.10 -0.02 0.04 0.06 0.02 0.00 9 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 -0.07 0.02 -0.11 10 6 -0.02 0.02 0.03 0.06 -0.02 0.00 0.04 0.00 0.01 11 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 -0.06 0.02 0.00 12 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 0.07 0.02 0.11 13 1 0.12 0.02 -0.03 -0.49 0.14 0.29 0.02 0.00 -0.02 14 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 -0.02 0.00 0.02 15 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 0.12 -0.07 0.03 16 1 0.38 -0.18 -0.33 0.01 0.02 -0.04 -0.40 0.20 0.48 17 6 -0.01 -0.02 0.00 0.02 0.04 0.01 -0.12 -0.07 -0.03 18 1 0.38 0.18 -0.33 0.00 0.02 0.04 0.40 0.20 -0.48 19 8 0.00 0.01 0.00 -0.03 -0.03 -0.02 -0.01 0.03 -0.01 20 8 0.00 -0.01 0.00 0.03 -0.03 0.02 0.01 0.03 0.01 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 837.5980 849.3908 866.8307 Red. masses -- 1.9909 1.6200 3.8480 Frc consts -- 0.8230 0.6886 1.7035 IR Inten -- 0.6362 1.7944 11.9650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 2 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 3 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 4 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 5 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 6 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 7 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 8 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 9 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 10 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 11 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 12 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 13 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 14 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 15 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 16 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 17 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 18 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8629 961.4561 961.7326 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6571 0.1787 0.7983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 -0.12 0.04 -0.03 2 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 0.02 -0.10 0.00 3 6 0.08 0.13 0.03 -0.08 0.00 0.01 -0.01 -0.10 0.00 4 6 0.02 -0.04 0.05 0.06 0.02 -0.01 0.12 0.04 0.03 5 1 0.10 -0.23 -0.24 -0.31 -0.09 0.13 0.53 0.12 -0.32 6 1 -0.10 -0.23 0.24 -0.31 0.09 0.14 -0.53 0.12 0.32 7 6 0.10 -0.04 0.11 0.02 0.04 0.01 0.07 0.04 0.01 8 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 9 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.08 0.07 0.11 10 6 -0.10 -0.04 -0.11 0.02 -0.03 0.01 -0.07 0.04 -0.01 11 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 12 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.07 -0.11 13 1 0.26 0.11 0.08 0.40 -0.08 -0.35 0.04 -0.11 -0.11 14 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.05 -0.11 0.11 15 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 16 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 -0.03 0.01 -0.01 17 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 18 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 0.00 0.01 19 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 25 26 27 A A A Frequencies -- 972.1251 1008.1340 1016.8916 Red. masses -- 3.5434 1.7772 5.8220 Frc consts -- 1.9729 1.0642 3.5471 IR Inten -- 62.0233 6.3570 2.3037 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.02 0.00 0.06 -0.10 -0.01 -0.04 0.03 2 6 0.00 0.04 -0.01 -0.06 -0.08 0.02 0.03 -0.02 -0.02 3 6 0.00 0.04 0.01 0.06 -0.08 -0.02 0.03 0.02 -0.02 4 6 -0.02 -0.02 -0.02 0.00 0.06 0.10 -0.01 0.04 0.03 5 1 0.01 -0.02 0.02 -0.33 -0.04 0.01 0.08 -0.05 -0.02 6 1 -0.01 -0.02 -0.02 0.33 -0.04 -0.01 0.08 0.05 -0.02 7 6 -0.03 -0.02 -0.01 0.06 0.03 0.06 -0.02 0.03 -0.01 8 1 0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 0.09 -0.05 9 1 -0.02 -0.03 -0.02 0.05 0.05 0.05 0.01 -0.04 0.02 10 6 0.03 -0.02 0.01 -0.06 0.03 -0.06 -0.02 -0.03 -0.01 11 1 -0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 -0.09 -0.05 12 1 0.02 -0.03 0.02 -0.05 0.05 -0.05 0.01 0.04 0.02 13 1 0.07 0.03 0.00 -0.51 0.01 0.25 -0.12 0.05 -0.04 14 1 -0.07 0.03 0.00 0.51 0.01 -0.25 -0.12 -0.05 -0.04 15 6 -0.05 0.00 -0.08 0.02 -0.02 -0.02 0.21 -0.04 0.18 16 1 -0.38 -0.25 -0.15 -0.12 0.01 0.07 0.22 -0.12 0.13 17 6 0.05 0.00 0.08 -0.02 -0.02 0.02 0.21 0.04 0.18 18 1 0.38 -0.25 0.15 0.12 0.01 -0.07 0.22 0.12 0.13 19 8 -0.06 0.17 0.02 -0.01 0.02 0.00 0.00 -0.18 -0.07 20 8 0.06 0.17 -0.02 0.01 0.02 0.00 0.00 0.18 -0.07 21 6 0.00 -0.35 0.00 0.00 -0.03 0.00 -0.39 0.00 -0.14 22 1 0.00 -0.23 0.00 0.00 -0.01 0.00 -0.42 0.00 -0.20 23 1 0.00 -0.50 0.00 0.00 -0.05 0.00 -0.32 0.00 -0.16 28 29 30 A A A Frequencies -- 1024.9477 1051.8548 1072.3440 Red. masses -- 2.8538 2.0157 1.8903 Frc consts -- 1.7664 1.3140 1.2807 IR Inten -- 4.6112 5.3945 82.5963 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 2 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 3 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 4 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 5 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 6 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 7 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 8 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 9 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 10 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 11 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 12 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 13 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 14 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 15 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 16 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 17 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 18 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 19 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 20 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 21 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 22 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1080.2113 1111.3731 1163.9658 Red. masses -- 3.0195 1.7462 1.5058 Frc consts -- 2.0759 1.2708 1.2019 IR Inten -- 1.4117 4.7893 9.4439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 3 6 -0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 4 6 0.01 0.00 0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 5 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 0.03 0.02 6 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 -0.03 0.02 7 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 8 1 0.03 0.03 0.01 -0.11 0.18 -0.08 0.02 -0.04 0.02 9 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 -0.01 0.02 -0.01 10 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 11 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 0.02 0.04 0.02 12 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 -0.01 -0.02 -0.01 13 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 -0.01 0.00 -0.05 14 1 0.02 -0.01 0.02 0.19 0.02 0.24 -0.01 0.00 -0.05 15 6 0.13 0.00 0.18 0.02 -0.01 0.01 0.02 0.03 0.01 16 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 0.07 0.13 0.07 17 6 -0.13 0.00 -0.18 0.02 0.01 0.01 0.02 -0.03 0.01 18 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 0.07 -0.13 0.07 19 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 -0.03 0.02 0.04 20 8 0.12 0.05 0.09 -0.01 0.00 0.00 -0.03 -0.02 0.04 21 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 0.28 0.00 0.03 0.00 0.02 0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6595 1191.3275 1198.8572 Red. masses -- 1.1789 1.1627 1.9782 Frc consts -- 0.9797 0.9723 1.6752 IR Inten -- 65.2366 0.0072 235.7299 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 0.01 2 6 0.00 0.00 -0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 3 6 0.00 0.00 -0.02 0.02 -0.04 0.06 0.01 0.00 0.00 4 6 0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.01 5 1 0.06 0.37 0.22 0.06 0.36 0.21 0.03 0.21 0.13 6 1 0.06 -0.37 0.22 -0.06 0.36 -0.21 0.03 -0.21 0.13 7 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 0.14 -0.28 0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 9 1 -0.03 0.01 -0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 10 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 0.14 0.28 0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 12 1 -0.03 -0.01 -0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 13 1 -0.22 0.02 -0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 14 1 -0.22 -0.02 -0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 15 6 0.03 0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 16 1 0.03 0.06 0.07 0.03 0.00 -0.01 -0.37 -0.35 -0.20 17 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 18 1 0.03 -0.06 0.07 -0.03 0.00 0.01 -0.37 0.35 -0.20 19 8 -0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 0.08 20 8 -0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 0.08 21 6 0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 22 1 -0.03 0.00 -0.05 0.00 0.01 0.00 -0.02 0.00 0.05 23 1 0.12 0.00 0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 37 38 39 A A A Frequencies -- 1212.5730 1233.9278 1290.5956 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3207 4.8116 3.6963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.02 0.00 0.01 3 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 5 1 0.00 -0.01 0.00 -0.02 -0.17 -0.09 0.01 -0.02 -0.01 6 1 0.00 -0.01 0.00 -0.02 0.17 -0.09 -0.01 -0.02 0.01 7 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 8 1 0.00 0.00 0.00 0.15 -0.22 0.15 -0.09 0.42 -0.14 9 1 0.00 0.00 0.00 -0.25 0.43 -0.28 0.16 -0.48 0.15 10 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 11 1 0.00 0.00 0.00 0.15 0.22 0.15 0.09 0.42 0.14 12 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 -0.16 -0.48 -0.15 13 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 0.01 -0.01 14 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 0.01 0.01 15 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 16 1 0.03 0.08 0.02 -0.11 -0.06 -0.01 0.03 0.06 0.04 17 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 0.01 18 1 -0.03 0.08 -0.02 -0.11 0.06 -0.01 -0.03 0.06 -0.04 19 8 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 20 8 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1305.0112 1324.0195 1370.2918 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5260 9.8576 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 3 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 4 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 5 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 6 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 7 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 8 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 9 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 10 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 11 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 12 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 13 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 14 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 15 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 16 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 17 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 18 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 19 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1410 1459.6415 1461.2618 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6900 3.5776 IR Inten -- 2.7882 5.4396 58.7530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 2 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 3 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 4 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 5 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 6 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 7 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 8 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 9 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 10 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 11 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 12 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 13 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 14 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 15 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 16 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 17 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 18 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 19 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 20 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 46 47 48 A A A Frequencies -- 1483.5647 1518.1599 1539.0065 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.7001 0.8049 9.8841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 2 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 3 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 4 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 5 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 6 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 7 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 8 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 9 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 10 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 11 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 12 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 13 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 14 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 15 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 16 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 17 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 18 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 49 50 51 A A A Frequencies -- 1568.9761 1573.4698 1613.1506 Red. masses -- 2.6950 1.2344 3.8026 Frc consts -- 3.9088 1.8006 5.8301 IR Inten -- 18.6399 1.2005 1.7835 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 0.09 0.00 0.05 0.02 0.07 0.12 0.22 2 6 -0.03 -0.08 -0.09 -0.01 -0.02 -0.02 -0.08 -0.09 -0.21 3 6 -0.03 0.08 -0.09 -0.01 0.02 -0.02 0.08 -0.09 0.21 4 6 0.02 -0.19 0.09 0.00 -0.05 0.02 -0.07 0.12 -0.21 5 1 -0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 -0.44 -0.09 6 1 -0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 -0.44 0.09 7 6 -0.02 0.02 -0.01 0.00 0.01 0.00 0.02 0.01 0.03 8 1 0.31 0.01 0.06 0.07 0.00 0.02 0.21 0.00 0.07 9 1 0.06 0.04 0.26 0.01 0.00 0.06 0.03 0.05 0.13 10 6 -0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.03 11 1 0.31 -0.01 0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 12 1 0.06 -0.04 0.26 0.01 0.00 0.06 -0.03 0.05 -0.13 13 1 0.03 0.08 0.00 0.01 0.02 0.00 -0.15 -0.10 -0.24 14 1 0.03 -0.08 0.00 0.01 -0.02 0.00 0.15 -0.10 0.24 15 6 0.00 -0.13 -0.01 -0.01 -0.05 -0.01 -0.01 0.00 0.00 16 1 0.08 0.05 0.13 0.04 0.02 0.04 0.02 -0.01 -0.02 17 6 0.00 0.13 -0.01 -0.01 0.05 -0.01 0.01 0.00 0.00 18 1 0.08 -0.05 0.13 0.04 -0.02 0.04 -0.02 -0.01 0.02 19 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 -0.06 0.00 -0.03 0.08 0.00 0.03 0.00 0.00 0.00 22 1 0.23 0.00 0.36 -0.38 0.00 -0.57 0.00 0.00 0.00 23 1 0.38 0.00 -0.12 -0.66 0.00 0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7092 3016.5004 3032.3280 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.7013 36.2157 76.4977 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 8 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.16 0.42 9 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.49 0.16 -0.14 10 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 11 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.10 -0.15 0.41 12 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.49 -0.16 -0.14 13 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 14 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4175 3058.2838 3111.4809 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2504 IR Inten -- 3.7248 54.7741 40.9723 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 8 1 -0.11 0.20 0.53 -0.10 0.19 0.49 0.00 0.00 0.00 9 1 -0.36 -0.13 0.09 -0.42 -0.15 0.10 0.00 0.00 0.00 10 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 11 1 0.11 0.21 -0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 12 1 0.35 -0.13 -0.08 -0.42 0.15 0.10 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 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 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3547 3163.3327 3182.8040 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0007 2.4069 29.6894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.02 0.02 -0.04 2 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 4 6 0.01 0.01 0.02 0.01 0.01 0.01 0.02 0.02 0.04 5 1 0.13 -0.16 0.24 -0.08 0.10 -0.16 0.26 -0.31 0.49 6 1 -0.13 -0.16 -0.24 -0.08 -0.11 -0.16 -0.26 -0.31 -0.49 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 9 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 12 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 0.08 0.62 -0.03 0.09 0.67 -0.03 -0.04 -0.31 0.02 14 1 -0.09 0.62 0.03 0.09 -0.66 -0.03 0.04 -0.31 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3198.6357 3240.2403 3259.6226 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2844 0.3585 8.2277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 14 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 16 1 0.00 0.00 0.00 0.21 -0.43 0.52 0.20 -0.44 0.51 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 1 0.00 0.00 0.00 -0.21 -0.43 -0.52 0.20 0.44 0.51 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.890181806.470141945.97493 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 0.00001 Z -0.02684 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95342 0.99904 0.92742 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.1 (Joules/Mol) 121.38768 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.77 159.86 189.70 233.97 241.17 (Kelvin) 334.60 380.65 562.76 758.99 790.30 838.19 859.49 1008.57 1071.34 1123.96 1176.31 1177.45 1205.12 1222.08 1247.17 1332.11 1383.32 1383.72 1398.67 1450.48 1463.08 1474.67 1513.38 1542.86 1554.18 1599.02 1674.69 1708.77 1714.05 1724.89 1744.62 1775.34 1856.88 1877.62 1904.97 1971.54 2021.68 2100.10 2102.43 2134.52 2184.29 2214.28 2257.40 2263.87 2320.96 4268.43 4340.07 4362.84 4364.41 4400.18 4476.72 4547.04 4551.32 4579.34 4602.12 4661.98 4689.86 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.634 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.102 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133110D-72 -72.875788 -167.802703 Total V=0 0.126443D+17 16.101894 37.075981 Vib (Bot) 0.279893D-86 -86.553008 -199.295666 Vib (Bot) 1 0.313291D+01 0.495948 1.141962 Vib (Bot) 2 0.184286D+01 0.265492 0.611319 Vib (Bot) 3 0.154547D+01 0.189061 0.435328 Vib (Bot) 4 0.124217D+01 0.094181 0.216860 Vib (Bot) 5 0.120320D+01 0.080338 0.184984 Vib (Bot) 6 0.845977D+00 -0.072641 -0.167263 Vib (Bot) 7 0.732497D+00 -0.135194 -0.311296 Vib (Bot) 8 0.458619D+00 -0.338548 -0.779536 Vib (Bot) 9 0.303866D+00 -0.517318 -1.191169 Vib (Bot) 10 0.285899D+00 -0.543787 -1.252116 Vib (Bot) 11 0.260892D+00 -0.583540 -1.343650 Vib (Bot) 12 0.250633D+00 -0.600962 -1.383767 Vib (V=0) 0.265873D+03 2.424674 5.583018 Vib (V=0) 1 0.367256D+01 0.564969 1.300888 Vib (V=0) 2 0.240949D+01 0.381924 0.879413 Vib (V=0) 3 0.212434D+01 0.327224 0.753461 Vib (V=0) 4 0.183902D+01 0.264588 0.609235 Vib (V=0) 5 0.180295D+01 0.255985 0.589426 Vib (V=0) 6 0.148269D+01 0.171050 0.393857 Vib (V=0) 7 0.138688D+01 0.142038 0.327055 Vib (V=0) 8 0.117848D+01 0.071321 0.164223 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645120D+06 5.809641 13.377192 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001307 0.000000448 -0.000000243 2 6 0.000001431 -0.000000092 0.000000880 3 6 0.000001983 -0.000001118 0.000002085 4 6 -0.000001634 -0.000000945 -0.000001934 5 1 0.000000822 -0.000000181 -0.000000266 6 1 0.000000807 0.000000093 -0.000000313 7 6 -0.000000233 0.000000778 -0.000001629 8 1 -0.000000952 -0.000000029 -0.000000975 9 1 -0.000000384 0.000000289 -0.000001638 10 6 -0.000001232 0.000000298 -0.000001052 11 1 -0.000001038 0.000000191 -0.000000917 12 1 -0.000000322 -0.000000482 -0.000001865 13 1 0.000000299 -0.000000067 -0.000000790 14 1 0.000000815 0.000000130 0.000000855 15 6 -0.000003372 0.000001548 -0.000001111 16 1 0.000000338 -0.000000472 0.000001394 17 6 -0.000003104 0.000000535 -0.000001559 18 1 -0.000001497 -0.000001326 -0.000001245 19 8 0.000003666 -0.000001298 0.000002226 20 8 0.000000883 0.000000809 0.000001603 21 6 0.000000414 0.000000608 0.000001983 22 1 0.000000383 0.000000358 0.000002064 23 1 0.000000619 -0.000000076 0.000002450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003666 RMS 0.000001300 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002964 RMS 0.000000728 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 --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07163 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11816 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27962 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40584 Eigenvalues --- 0.42544 0.43451 0.44316 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 0.56946 0.56943 -0.17309 0.17306 0.15255 D72 D1 D29 D13 D35 1 -0.15252 0.12040 -0.12040 -0.11463 0.11463 Angle between quadratic step and forces= 73.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R2 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34833 0.00000 0.00000 -0.00001 -0.00001 4.34832 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34842 0.00000 0.00000 -0.00010 -0.00010 4.34832 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R18 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R19 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R20 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R22 2.68439 0.00000 0.00000 0.00000 0.00000 2.68440 R23 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A5 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A6 1.69850 0.00000 0.00000 0.00000 0.00000 1.69849 A7 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A8 1.64391 0.00000 0.00000 0.00002 0.00002 1.64394 A9 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A10 2.10605 0.00000 0.00000 0.00002 0.00002 2.10607 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 1.69853 0.00000 0.00000 -0.00004 -0.00004 1.69849 A13 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A14 1.64392 0.00000 0.00000 0.00001 0.00001 1.64394 A15 1.73625 0.00000 0.00000 0.00001 0.00001 1.73626 A16 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A20 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A21 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A23 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A27 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A28 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A29 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A30 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A31 1.54607 0.00000 0.00000 -0.00002 -0.00002 1.54605 A32 1.86835 0.00000 0.00000 0.00003 0.00003 1.86838 A33 1.78485 0.00000 0.00000 -0.00002 -0.00002 1.78483 A34 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A35 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A36 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A37 1.86840 0.00000 0.00000 -0.00002 -0.00002 1.86838 A38 1.54595 0.00000 0.00000 0.00010 0.00010 1.54605 A39 1.78489 0.00000 0.00000 -0.00006 -0.00006 1.78483 A40 2.22091 0.00000 0.00000 -0.00003 -0.00003 2.22089 A41 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A42 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A43 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A44 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A45 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A46 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A47 1.91221 0.00000 0.00000 0.00000 0.00000 1.91220 A48 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91795 A49 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A50 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -0.58095 0.00000 0.00000 -0.00001 -0.00001 -0.58096 D2 2.98722 0.00000 0.00000 0.00003 0.00003 2.98724 D3 1.15234 0.00000 0.00000 0.00001 0.00001 1.15234 D4 2.81019 0.00000 0.00000 -0.00001 -0.00001 2.81018 D5 0.09517 0.00000 0.00000 0.00003 0.00003 0.09520 D6 -1.73971 0.00000 0.00000 0.00001 0.00001 -1.73970 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 -2.89297 0.00000 0.00000 -0.00001 -0.00001 -2.89298 D9 2.89301 0.00000 0.00000 -0.00003 -0.00003 2.89298 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 2.72534 0.00000 0.00000 0.00009 0.00009 2.72543 D12 -1.55818 0.00000 0.00000 0.00010 0.00010 -1.55809 D13 0.55038 0.00000 0.00000 0.00010 0.00010 0.55048 D14 -0.83044 0.00000 0.00000 0.00005 0.00005 -0.83039 D15 1.16923 0.00000 0.00000 0.00006 0.00006 1.16928 D16 -3.00539 0.00000 0.00000 0.00005 0.00005 -3.00534 D17 0.96144 0.00000 0.00000 0.00008 0.00008 0.96153 D18 2.96111 0.00000 0.00000 0.00009 0.00009 2.96120 D19 -1.21351 0.00000 0.00000 0.00009 0.00009 -1.21342 D20 -0.99661 0.00000 0.00000 0.00010 0.00010 -0.99651 D21 3.03977 0.00000 0.00000 0.00009 0.00009 3.03987 D22 1.00138 0.00000 0.00000 0.00007 0.00007 1.00145 D23 1.12697 0.00000 0.00000 0.00009 0.00009 1.12706 D24 -1.11984 0.00000 0.00000 0.00009 0.00009 -1.11975 D25 3.12495 0.00000 0.00000 0.00006 0.00006 3.12502 D26 -3.11076 0.00000 0.00000 0.00011 0.00011 -3.11066 D27 0.92562 0.00000 0.00000 0.00010 0.00010 0.92572 D28 -1.11278 0.00000 0.00000 0.00008 0.00008 -1.11270 D29 0.58098 0.00000 0.00000 -0.00002 -0.00002 0.58096 D30 -2.81015 0.00000 0.00000 -0.00003 -0.00003 -2.81018 D31 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D32 -0.09519 0.00000 0.00000 -0.00001 -0.00001 -0.09520 D33 -1.15233 0.00000 0.00000 -0.00002 -0.00002 -1.15234 D34 1.73972 0.00000 0.00000 -0.00002 -0.00002 1.73970 D35 -0.55058 0.00000 0.00000 0.00010 0.00010 -0.55047 D36 -2.72554 0.00000 0.00000 0.00011 0.00011 -2.72542 D37 1.55797 0.00000 0.00000 0.00012 0.00012 1.55809 D38 3.00526 0.00000 0.00000 0.00008 0.00008 3.00534 D39 0.83030 0.00000 0.00000 0.00009 0.00009 0.83039 D40 -1.16938 0.00000 0.00000 0.00010 0.00010 -1.16928 D41 1.21335 0.00000 0.00000 0.00007 0.00007 1.21342 D42 -0.96161 0.00000 0.00000 0.00008 0.00008 -0.96153 D43 -2.96128 0.00000 0.00000 0.00009 0.00009 -2.96120 D44 -3.03998 0.00000 0.00000 0.00012 0.00012 -3.03987 D45 0.99639 0.00000 0.00000 0.00012 0.00012 0.99651 D46 -1.00157 0.00000 0.00000 0.00012 0.00012 -1.00145 D47 1.11965 0.00000 0.00000 0.00010 0.00010 1.11975 D48 -1.12716 0.00000 0.00000 0.00010 0.00010 -1.12706 D49 -3.12513 0.00000 0.00000 0.00011 0.00011 -3.12502 D50 -0.92583 0.00000 0.00000 0.00011 0.00011 -0.92572 D51 3.11055 0.00000 0.00000 0.00011 0.00011 3.11066 D52 1.11258 0.00000 0.00000 0.00012 0.00012 1.11270 D53 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D54 2.16746 0.00000 0.00000 -0.00014 -0.00014 2.16732 D55 -2.09717 0.00000 0.00000 -0.00015 -0.00015 -2.09732 D56 -2.16719 0.00000 0.00000 -0.00013 -0.00013 -2.16732 D57 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D58 2.01869 0.00000 0.00000 -0.00015 -0.00015 2.01855 D59 2.09745 0.00000 0.00000 -0.00014 -0.00014 2.09732 D60 -2.01840 0.00000 0.00000 -0.00015 -0.00015 -2.01855 D61 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D62 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D63 1.77286 0.00000 0.00000 -0.00001 -0.00001 1.77285 D64 -1.91790 0.00000 0.00000 -0.00004 -0.00004 -1.91794 D65 -1.77273 0.00000 0.00000 -0.00012 -0.00012 -1.77285 D66 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D67 2.59244 0.00000 0.00000 -0.00004 -0.00004 2.59239 D68 1.91807 0.00000 0.00000 -0.00013 -0.00013 1.91794 D69 -2.59237 0.00000 0.00000 -0.00002 -0.00002 -2.59239 D70 0.00005 0.00000 0.00000 -0.00006 -0.00006 0.00000 D71 2.16059 0.00000 0.00000 0.00006 0.00006 2.16065 D72 -2.47177 0.00000 0.00000 0.00003 0.00003 -2.47174 D73 0.18712 0.00000 0.00000 0.00004 0.00004 0.18717 D74 -2.16075 0.00000 0.00000 0.00010 0.00010 -2.16065 D75 -0.18721 0.00000 0.00000 0.00004 0.00004 -0.18717 D76 2.47174 0.00000 0.00000 0.00000 0.00000 2.47174 D77 -0.30142 0.00000 0.00000 -0.00002 -0.00002 -0.30144 D78 1.78327 0.00000 0.00000 -0.00002 -0.00002 1.78325 D79 -2.37602 0.00000 0.00000 -0.00002 -0.00002 -2.37604 D80 0.30146 0.00000 0.00000 -0.00002 -0.00002 0.30144 D81 -1.78323 0.00000 0.00000 -0.00002 -0.00002 -1.78325 D82 2.37606 0.00000 0.00000 -0.00002 -0.00002 2.37604 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000321 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-1.009965D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,17) 2.301 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,15) 2.3011 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0983 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0987 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5577 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0983 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0987 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5412 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1309 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7621 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.6694 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.0011 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.3166 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.9483 -DE/DX = 0.0 ! ! A8 A(7,2,17) 94.1894 -DE/DX = 0.0 ! ! A9 A(14,2,17) 99.4793 -DE/DX = 0.0 ! ! A10 A(4,3,10) 120.6678 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.0005 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.3185 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.9491 -DE/DX = 0.0 ! ! A14 A(10,3,15) 94.19 -DE/DX = 0.0 ! ! A15 A(13,3,15) 99.4801 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5413 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7619 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1311 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.1646 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.0583 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.8257 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.3235 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.963 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.1839 -DE/DX = 0.0 ! ! A25 A(3,10,7) 112.8253 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.1654 -DE/DX = 0.0 ! ! A27 A(3,10,12) 108.0576 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.9629 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.1837 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.3241 -DE/DX = 0.0 ! ! A31 A(3,15,16) 88.5832 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.0489 -DE/DX = 0.0 ! ! A33 A(3,15,19) 102.2646 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2475 -DE/DX = 0.0 ! ! A35 A(16,15,19) 116.4611 -DE/DX = 0.0 ! ! A36 A(17,15,19) 108.9514 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.0517 -DE/DX = 0.0 ! ! A38 A(2,17,18) 88.5762 -DE/DX = 0.0 ! ! A39 A(2,17,20) 102.2668 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.249 -DE/DX = 0.0 ! ! A41 A(15,17,20) 108.9509 -DE/DX = 0.0 ! ! A42 A(18,17,20) 116.4615 -DE/DX = 0.0 ! ! A43 A(15,19,21) 105.8375 -DE/DX = 0.0 ! ! A44 A(17,20,21) 105.8375 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2922 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8903 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5614 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8907 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5609 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5833 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -33.2858 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 171.1549 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 66.0241 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 161.0123 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 5.453 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -99.6778 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0013 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.755 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.7572 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0009 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.1503 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -89.2773 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 31.5346 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -47.5807 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 66.9917 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -172.1964 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 55.0867 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 169.6591 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -69.529 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -57.1015 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 174.1661 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) 57.3747 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 64.5703 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -64.162 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) 179.0466 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.2336 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 53.034 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) -63.7574 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 33.2879 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -161.0099 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -171.1562 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -5.454 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -66.0235 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 99.6787 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -31.5459 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -156.1618 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 89.2651 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 172.1886 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 47.5727 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -67.0004 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 69.52 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -55.0959 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -169.6691 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -174.1783 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 57.089 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) -57.3858 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 64.1511 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -64.5817 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) -179.0565 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -53.0461 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.2211 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) 63.7464 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0074 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 124.1863 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.1591 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -124.1708 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0081 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 115.6627 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.1752 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -115.6459 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0087 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0068 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 101.5774 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -109.8875 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -101.5701 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0005 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 148.5356 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 109.8974 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -148.5319 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0031 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 123.7928 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -141.6222 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) 10.7215 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) -123.8018 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) -10.7264 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 141.62 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) -17.2703 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 102.1738 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -136.1357 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) 17.2722 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -102.1716 -DE/DX = 0.0 ! ! 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SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 12 minutes 26.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 11:42:46 2018.